============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. TYR 20 0.840 -18.948 -5.722 -1.302 -99.200 -91.000 TYR 30 0.840 -12.403 -23.759 -3.619 -99.200 -91.000 TYR 43 0.840 -8.358 -0.991 9.293 -99.200 -91.000 PHE 55 1.000 -12.526 -12.740 5.795 -99.200 -91.000 HIS 68 0.900 -19.119 -14.654 15.608 -99.200 -91.000 PHE 69 1.000 -11.327 -15.695 11.581 -99.200 -91.000 HIS 70 0.900 -15.259 -10.517 15.138 -99.200 -91.000 TYR 72 0.840 -12.059 -7.586 17.800 -99.200 -91.000 PHE 90 1.000 -14.336 -23.665 17.698 -99.200 -91.000 TYR 92 0.840 -9.555 -22.317 20.440 -99.200 -91.000 TYR 104 0.840 0.882 10.884 10.741 -99.200 -91.000 PHE 110 1.000 -6.865 3.054 2.739 -99.200 -91.000 PHE 127 1.000 2.353 -11.474 11.729 -99.200 -91.000 PHE 141 1.000 -5.035 -24.253 13.754 -99.200 -91.000 PHE 143 1.000 -8.925 -20.155 10.096 -99.200 -91.000 TYR 166 0.840 -19.115 -8.207 17.171 -99.200 -91.000 PHE 168 1.000 -14.463 -0.767 7.971 -99.200 -91.000 TYR 178 0.840 -2.061 -15.087 0.317 -99.200 -91.000 TYR 196 0.840 -0.053 5.897 8.903 -99.200 -91.000 PHE 201 1.000 15.097 6.106 23.641 -99.200 -91.000 TYR 202 0.840 14.637 -0.521 17.321 -99.200 -91.000 TYR 211 0.840 7.489 -4.829 27.724 -99.200 -91.000 PHE 212 1.000 12.595 1.264 25.088 -99.200 -91.000 TYR 233 0.840 16.087 -3.103 30.793 -99.200 -91.000 HIS 237 0.900 3.849 -4.281 36.469 -99.200 -91.000 PHE 247 1.000 21.536 11.269 25.463 -99.200 -91.000 TRP 257 1.040 15.539 10.082 16.501 -99.200 -91.000 TRP6 257 1.020 15.779 11.829 18.088 -99.200 -91.000 PHE 266 1.000 21.216 1.632 40.544 -99.200 -91.000 TYR 269 0.840 16.902 -8.477 40.382 -99.200 -91.000 TRP 276 1.040 5.854 -8.603 33.330 -99.200 -91.000 TRP6 276 1.020 8.024 -9.130 34.103 -99.200 -91.000 TYR 293 0.840 19.810 5.355 38.262 -99.200 -91.000 PHE 308 1.000 23.577 20.582 33.955 -99.200 -91.000 PHE 310 1.000 18.875 17.506 36.732 -99.200 -91.000 PHE 329 1.000 21.913 12.620 51.461 -99.200 -91.000 TYR 337 0.840 29.716 13.819 55.756 -99.200 -91.000 TRP 342 1.040 28.324 -4.993 59.197 -99.200 -91.000 TRP6 342 1.020 29.770 -5.119 57.331 -99.200 -91.000 HIS 343 0.900 26.682 -7.865 55.758 -99.200 -91.000 TYR 350 0.840 19.536 2.470 57.510 -99.200 -91.000 TYR 352 0.840 29.064 1.147 60.054 -99.200 -91.000 TYR 361 0.840 35.354 9.117 58.376 -99.200 -91.000 PHE 371 1.000 34.007 -2.887 54.368 -99.200 -91.000 TYR 377 0.840 27.343 7.314 45.508 -99.200 -91.000 TYR 380 0.840 36.369 0.232 44.653 -99.200 -91.000 HIS 382 0.900 44.081 -2.783 52.037 -99.200 -91.000 TYR 391 0.840 19.273 -12.058 43.112 -99.200 -91.000 TYR 393 0.840 14.480 -9.740 34.782 -99.200 -91.000 PHE 395 1.000 6.206 -13.503 35.077 -99.200 -91.000 PHE 414 1.000 21.987 4.089 45.978 -99.200 -91.000 TYR 415 0.840 23.793 -3.151 42.593 -99.200 -91.000 PHE 420 1.000 29.473 -0.675 55.306 -99.200 -91.000 PHE 423 1.000 15.816 5.701 55.644 -99.200 -91.000 TYR 427 0.840 18.793 7.931 48.606 -99.200 -91.000 TYR 432 0.840 29.573 17.491 34.426 -99.200 -91.000 TRP 440 1.040 25.949 10.712 29.596 -99.200 -91.000 TRP6 440 1.020 24.356 12.455 29.808 -99.200 -91.000 PHE 449 1.000 17.376 19.095 47.240 -99.200 -91.000 PHE 456 1.000 6.083 10.577 46.839 -99.200 -91.000 TYR 481 0.840 5.517 13.800 41.829 -99.200 -91.000 PHE 490 1.000 8.781 24.792 40.958 -99.200 -91.000 TYR 492 0.840 17.004 28.468 43.774 -99.200 -91.000 HIS 496 0.900 26.687 28.892 35.070 -99.200 -91.000 TRP 500 1.040 21.603 21.026 41.400 -99.200 -91.000 TRP6 500 1.020 20.293 21.844 39.608 -99.200 -91.000 TYR 502 0.840 12.347 20.886 48.496 -99.200 -91.000 TYR 529 0.840 0.681 26.702 32.337 -99.200 -91.000 TRP 549 1.040 7.240 28.566 42.661 -99.200 -91.000 TRP6 549 1.020 7.237 28.782 40.302 -99.200 -91.000 TYR 563 0.840 -6.974 8.606 35.831 -99.200 -91.000 TYR 572 0.840 7.495 27.928 17.683 -99.200 -91.000 TRP 599 1.040 -4.959 22.002 24.441 -99.200 -91.000 TRP6 599 1.020 -7.132 22.941 24.385 -99.200 -91.000 TYR 614 0.840 3.990 38.730 31.211 -99.200 -91.000 TRP 618 1.040 -4.168 27.906 27.750 -99.200 -91.000 TRP6 618 1.020 -2.045 26.990 27.225 -99.200 -91.000 TYR 620 0.840 -4.588 29.285 16.747 -99.200 -91.000 TYR 622 0.840 -2.915 18.779 14.782 -99.200 -91.000 TYR 631 0.840 -1.133 12.605 23.257 -99.200 -91.000 TYR 633 0.840 3.420 10.167 32.537 -99.200 -91.000 TYR 648 0.840 2.093 10.292 20.529 -99.200 -91.000 TYR 651 0.840 0.904 2.561 26.995 -99.200 -91.000 TRP 654 1.040 -4.819 5.407 36.027 -99.200 -91.000 TRP6 654 1.020 -3.264 6.169 37.645 -99.200 -91.000 HIS 660 0.900 2.900 -5.660 31.877 -99.200 -91.000 PHE 667 1.000 10.631 12.933 16.594 -99.200 -91.000 TYR 670 0.840 1.706 16.550 14.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3sliA1 ILE 81 HA -0.18 -0.05 0.20 -0.75 4.18 3.40 3sliA1 ILE 81 HB 0.02 -0.07 0.05 -0.04 1.89 1.86 3sliA1 ILE 81 HG12 0.23 -0.01 0.03 -0.04 1.49 1.71 3sliA1 ILE 81 HG13 0.11 -0.01 0.03 -0.04 1.21 1.30 3sliA1 ILE 81 HG23 -0.00 0.03 -0.08 -0.04 0.93 0.84 3sliA1 ILE 81 HD13 0.12 0.01 -0.07 -0.04 0.88 0.89 3sliA1 PRO 82 HA -0.11 0.06 0.50 -0.51 4.44 4.38 3sliA1 PRO 82 HB2 -0.14 0.07 -0.03 -0.04 2.28 2.13 3sliA1 PRO 82 HB3 -0.19 0.01 0.08 -0.04 2.02 1.88 3sliA1 PRO 82 HG2 -0.35 0.01 -0.08 -0.04 2.03 1.56 3sliA1 PRO 82 HG3 -0.53 0.03 0.01 -0.04 2.03 1.50 3sliA1 PRO 82 HD2 -1.10 0.05 0.15 -0.04 3.68 2.74 3sliA1 PRO 82 HD3 -0.85 0.13 0.10 -0.04 3.65 2.98 3sliA1 GLU 83 H -0.05 0.11 0.14 -0.55 8.60 8.25 3sliA1 GLU 83 HA -0.02 0.09 0.71 -0.75 4.29 4.32 3sliA1 GLU 83 HB2 -0.02 -0.00 0.14 -0.04 2.09 2.17 3sliA1 GLU 83 HB3 -0.00 -0.04 -0.02 -0.04 1.99 1.88 3sliA1 GLU 83 HG2 -0.02 0.07 -0.01 -0.04 2.34 2.34 3sliA1 GLU 83 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 3sliA1 GLY 84 H 0.04 0.01 0.19 -0.55 8.43 8.12 3sliA1 GLY 84 HA2 0.15 -0.03 0.31 -0.51 4.01 3.94 3sliA1 GLY 84 HA3 0.03 0.24 0.86 -0.51 4.01 4.63 3sliA1 ILE 85 H -0.08 0.14 0.13 -0.55 8.25 7.89 3sliA1 ILE 85 HA -0.38 0.15 0.62 -0.75 4.18 3.81 3sliA1 ILE 85 HB -0.14 0.02 0.12 -0.04 1.89 1.85 3sliA1 ILE 85 HG12 -1.11 0.01 -0.04 -0.04 1.49 0.31 3sliA1 ILE 85 HG13 -0.26 -0.09 0.07 -0.04 1.21 0.90 3sliA1 ILE 85 HG23 -0.21 0.00 -0.18 -0.04 0.93 0.50 3sliA1 ILE 85 HD13 -0.13 0.01 -0.01 -0.04 0.88 0.72 3sliA1 LEU 86 H -0.10 0.68 0.50 -0.55 8.37 8.91 3sliA1 LEU 86 HA 0.01 0.14 0.68 -0.75 4.35 4.43 3sliA1 LEU 86 HB2 0.06 -0.01 0.03 -0.04 1.64 1.69 3sliA1 LEU 86 HB3 0.14 -0.03 0.04 -0.04 1.64 1.75 3sliA1 LEU 86 HG 0.02 -0.03 -0.03 -0.04 1.64 1.57 3sliA1 LEU 86 HD13 0.13 -0.02 -0.19 -0.04 0.93 0.82 3sliA1 LEU 86 HD23 -0.08 0.04 -0.13 -0.04 0.89 0.68 3sliA1 MET 87 H -0.07 0.31 0.23 -0.55 8.47 8.39 3sliA1 MET 87 HA 0.02 0.08 0.67 -0.75 4.52 4.55 3sliA1 MET 87 HB2 0.09 0.06 -0.41 -0.04 2.15 1.85 3sliA1 MET 87 HB3 0.05 -0.04 -0.05 -0.04 2.03 1.95 3sliA1 MET 87 HG2 0.07 0.03 -0.20 -0.04 2.63 2.49 3sliA1 MET 87 HG3 0.08 -0.04 0.02 -0.04 2.56 2.58 3sliA1 MET 87 HE3 0.11 0.03 -0.12 -0.04 2.10 2.09 3sliA1 GLU 88 H 0.01 0.30 0.20 -0.55 8.60 8.57 3sliA1 GLU 88 HA -0.04 0.35 0.88 -0.75 4.29 4.73 3sliA1 GLU 88 HB2 -0.08 -0.04 -0.03 -0.04 2.09 1.90 3sliA1 GLU 88 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.95 3sliA1 GLU 88 HG2 -0.02 -0.01 -0.11 -0.04 2.34 2.17 3sliA1 GLU 88 HG3 -0.04 0.16 0.21 -0.04 2.34 2.63 3sliA1 LYS 89 H -0.00 0.60 0.40 -0.55 8.42 8.86 3sliA1 LYS 89 HA 0.01 0.14 0.74 -0.75 4.32 4.46 3sliA1 LYS 89 HB2 0.04 -0.06 -0.23 -0.04 1.87 1.58 3sliA1 LYS 89 HB3 0.00 -0.02 -0.11 -0.04 1.79 1.63 3sliA1 LYS 89 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.33 3sliA1 LYS 89 HG3 -0.02 0.04 0.04 -0.04 1.46 1.47 3sliA1 LYS 89 HD2 0.05 0.08 0.20 -0.04 1.69 1.98 3sliA1 LYS 89 HD3 0.09 -0.06 0.01 -0.04 1.68 1.68 3sliA1 LYS 89 HE2 0.12 -0.02 0.04 -0.04 2.99 3.09 3sliA1 LYS 89 HE3 0.22 -0.01 -0.00 -0.04 2.99 3.16 3sliA1 ASN 90 H -0.00 0.27 0.16 -0.55 8.53 8.41 3sliA1 ASN 90 HA 0.00 0.19 0.96 -0.75 4.76 5.16 3sliA1 ASN 90 HB2 -0.00 -0.01 -0.13 -0.04 2.88 2.69 3sliA1 ASN 90 HB3 0.00 -0.03 0.04 -0.04 2.79 2.76 3sliA1 ASN 90 HD21 -0.03 -0.05 0.10 -0.04 7.03 7.01 3sliA1 ASN 90 HD22 -0.01 0.02 0.26 -0.04 7.74 7.97 3sliA1 ASN 91 H 0.02 0.69 0.27 -0.55 8.53 8.97 3sliA1 ASN 91 HA 0.06 0.03 0.39 -0.75 4.76 4.48 3sliA1 ASN 91 HB2 0.02 0.06 -0.01 -0.04 2.88 2.90 3sliA1 ASN 91 HB3 0.04 -0.03 0.14 -0.04 2.79 2.89 3sliA1 ASN 91 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 3sliA1 ASN 91 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.69 3sliA1 VAL 92 H 0.02 0.63 0.04 -0.55 8.24 8.38 3sliA1 VAL 92 HA -0.09 0.19 0.89 -0.75 4.13 4.37 3sliA1 VAL 92 HB -0.13 -0.08 0.06 -0.04 2.12 1.94 3sliA1 VAL 92 HG13 -0.69 0.00 -0.21 -0.04 0.97 0.04 3sliA1 VAL 92 HG23 -0.21 -0.00 -0.25 -0.04 0.95 0.45 3sliA1 ASP 93 H 0.01 0.21 0.16 -0.55 8.40 8.24 3sliA1 ASP 93 HA 0.09 0.14 0.84 -0.75 4.63 4.95 3sliA1 ASP 93 HB2 0.06 -0.01 0.14 -0.04 2.71 2.86 3sliA1 ASP 93 HB3 0.06 0.01 -0.04 -0.04 2.70 2.70 3sliA1 ILE 94 H 0.14 0.75 0.31 -0.55 8.25 8.90 3sliA1 ILE 94 HA 0.15 0.20 0.95 -0.75 4.18 4.73 3sliA1 ILE 94 HB 0.39 -0.09 -0.10 -0.04 1.89 2.04 3sliA1 ILE 94 HG12 0.20 0.11 -0.38 -0.04 1.49 1.38 3sliA1 ILE 94 HG13 0.14 -0.03 -0.62 -0.04 1.21 0.66 3sliA1 ILE 94 HG23 0.22 0.06 -0.23 -0.04 0.93 0.95 3sliA1 ILE 94 HD13 0.15 -0.01 -0.37 -0.04 0.88 0.62 3sliA1 ALA 95 H 0.09 0.22 0.12 -0.55 8.40 8.28 3sliA1 ALA 95 HA 0.01 0.03 0.64 -0.75 4.34 4.27 3sliA1 ALA 95 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 3sliA1 GLU 96 H -0.02 0.08 0.21 -0.55 8.60 8.33 3sliA1 GLU 96 HA -0.02 0.32 0.43 -0.75 4.29 4.27 3sliA1 GLU 96 HB2 -0.06 -0.04 0.16 -0.04 2.09 2.11 3sliA1 GLU 96 HB3 -0.02 0.01 0.13 -0.04 1.99 2.06 3sliA1 GLU 96 HG2 -0.02 0.05 -0.19 -0.04 2.34 2.14 3sliA1 GLU 96 HG3 -0.04 0.02 -0.16 -0.04 2.34 2.11 3sliA1 GLY 97 H 0.03 0.27 0.14 -0.55 8.43 8.33 3sliA1 GLY 97 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 3sliA1 GLY 97 HA3 0.01 0.09 0.48 -0.51 4.01 4.08 3sliA1 GLN 98 H 0.04 0.55 -0.21 -0.55 8.47 8.31 3sliA1 GLN 98 HA 0.02 0.12 0.75 -0.75 4.36 4.49 3sliA1 GLN 98 HB2 0.06 0.10 0.16 -0.04 2.15 2.43 3sliA1 GLN 98 HB3 0.05 -0.01 0.03 -0.04 2.02 2.05 3sliA1 GLN 98 HG2 0.02 0.09 -0.24 -0.04 2.40 2.23 3sliA1 GLN 98 HG3 0.03 -0.09 -0.02 -0.04 2.39 2.27 3sliA1 GLN 98 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 3sliA1 GLN 98 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 3sliA1 GLY 99 H 0.10 0.09 0.04 -0.55 8.43 8.12 3sliA1 GLY 99 HA2 0.14 0.10 0.26 -0.51 4.01 4.00 3sliA1 GLY 99 HA3 0.07 0.01 0.30 -0.51 4.01 3.88 3sliA1 TYR 100 H 0.15 0.34 0.18 -0.55 8.29 8.40 3sliA1 TYR 100 HA 0.04 0.11 0.60 -0.75 4.56 4.56 3sliA1 TYR 100 HB2 0.07 0.09 -0.27 -0.04 3.06 2.91 3sliA1 TYR 100 HB3 0.06 -0.11 -0.00 -0.04 2.98 2.89 3sliA1 TYR 100 HD2 0.06 -0.01 -0.20 -0.04 7.15 6.95 3sliA1 TYR 100 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.82 3sliA1 SER 101 H -0.34 0.19 0.13 -0.55 8.46 7.90 3sliA1 SER 101 HA -0.01 0.15 0.81 -0.75 4.49 4.69 3sliA1 SER 101 HB2 -0.08 0.08 0.10 -0.04 3.95 4.01 3sliA1 SER 101 HB3 -0.17 0.04 0.18 -0.04 3.93 3.94 3sliA1 LEU 102 H 0.05 0.71 0.40 -0.55 8.37 8.98 3sliA1 LEU 102 HA 0.12 0.18 0.83 -0.75 4.35 4.73 3sliA1 LEU 102 HB2 0.13 0.07 -0.03 -0.04 1.64 1.76 3sliA1 LEU 102 HB3 0.15 -0.06 0.13 -0.04 1.64 1.81 3sliA1 LEU 102 HG 0.26 0.05 -0.25 -0.04 1.64 1.66 3sliA1 LEU 102 HD13 0.26 -0.01 -0.17 -0.04 0.93 0.97 3sliA1 LEU 102 HD23 0.26 0.03 -0.10 -0.04 0.89 1.04 3sliA1 ASP 103 H -0.00 0.09 -0.05 -0.55 8.40 7.90 3sliA1 ASP 103 HA 0.01 0.08 0.46 -0.75 4.63 4.43 3sliA1 ASP 103 HB2 -0.02 0.00 0.07 -0.04 2.71 2.72 3sliA1 ASP 103 HB3 -0.01 0.09 0.06 -0.04 2.70 2.80 3sliA1 GLN 104 H 0.00 0.07 -0.27 -0.55 8.47 7.72 3sliA1 GLN 104 HA -0.00 0.22 0.66 -0.75 4.36 4.49 3sliA1 GLN 104 HB2 0.00 0.03 0.11 -0.04 2.15 2.25 3sliA1 GLN 104 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 3sliA1 GLN 104 HG2 -0.00 0.02 -0.01 -0.04 2.40 2.36 3sliA1 GLN 104 HG3 0.01 -0.03 -0.05 -0.04 2.39 2.28 3sliA1 GLN 104 HE21 0.05 -0.02 -0.07 -0.04 6.97 6.89 3sliA1 GLN 104 HE22 0.06 0.03 -0.06 -0.04 7.69 7.68 3sliA1 GLU 105 H 0.04 0.27 -0.39 -0.55 8.60 7.97 3sliA1 GLU 105 HA 0.05 0.06 0.49 -0.75 4.29 4.14 3sliA1 GLU 105 HB2 0.07 0.08 0.10 -0.04 2.09 2.30 3sliA1 GLU 105 HB3 0.07 -0.09 0.09 -0.04 1.99 2.02 3sliA1 GLU 105 HG2 0.10 -0.05 0.07 -0.04 2.34 2.42 3sliA1 GLU 105 HG3 0.11 -0.01 0.05 -0.04 2.34 2.44 3sliA1 ALA 106 H 0.04 0.14 0.22 -0.55 8.40 8.26 3sliA1 ALA 106 HA 0.01 0.12 0.38 -0.75 4.34 4.10 3sliA1 ALA 106 HB3 0.05 0.02 0.16 -0.04 1.41 1.59 3sliA1 GLY 107 H 0.07 0.05 -0.19 -0.55 8.43 7.82 3sliA1 GLY 107 HA2 0.20 0.13 0.60 -0.51 4.01 4.43 3sliA1 GLY 107 HA3 0.19 0.38 0.40 -0.51 4.01 4.46 3sliA1 ALA 108 H 0.02 0.59 -0.36 -0.55 8.40 8.10 3sliA1 ALA 108 HA 0.07 -0.04 0.32 -0.75 4.34 3.93 3sliA1 ALA 108 HB3 0.01 0.04 0.09 -0.04 1.41 1.52 3sliA1 LYS 109 H -0.14 0.25 -0.20 -0.55 8.42 7.77 3sliA1 LYS 109 HA -0.08 0.06 0.29 -0.75 4.32 3.84 3sliA1 LYS 109 HB2 -0.20 0.03 0.02 -0.04 1.87 1.67 3sliA1 LYS 109 HB3 -0.16 0.01 0.07 -0.04 1.79 1.67 3sliA1 LYS 109 HG2 -0.51 0.02 0.03 -0.04 1.46 0.96 3sliA1 LYS 109 HG3 -1.09 0.02 -0.14 -0.04 1.46 0.21 3sliA1 LYS 109 HD2 -0.27 -0.01 -0.01 -0.04 1.69 1.35 3sliA1 LYS 109 HD3 -0.19 -0.01 0.03 -0.04 1.68 1.46 3sliA1 LYS 109 HE2 -0.23 0.25 0.12 -0.04 2.99 3.09 3sliA1 LYS 109 HE3 -0.43 -0.03 0.02 -0.04 2.99 2.51 3sliA1 TYR 110 H -0.17 0.25 -0.42 -0.55 8.29 7.39 3sliA1 TYR 110 HA 0.04 0.15 0.58 -0.75 4.56 4.57 3sliA1 TYR 110 HB2 0.04 0.09 0.14 -0.04 3.06 3.29 3sliA1 TYR 110 HB3 0.05 -0.01 0.02 -0.04 2.98 2.99 3sliA1 TYR 110 HD2 0.03 0.03 0.05 -0.04 7.15 7.22 3sliA1 TYR 110 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 3sliA1 VAL 111 H 0.15 0.50 0.02 -0.55 8.24 8.36 3sliA1 VAL 111 HA 0.17 0.01 0.38 -0.75 4.13 3.94 3sliA1 VAL 111 HB 0.14 0.08 0.09 -0.04 2.12 2.39 3sliA1 VAL 111 HG13 0.30 -0.02 -0.09 -0.04 0.97 1.12 3sliA1 VAL 111 HG23 0.17 0.03 -0.10 -0.04 0.95 1.01 3sliA1 LYS 112 H 0.06 0.60 -0.24 -0.55 8.42 8.28 3sliA1 LYS 112 HA 0.03 -0.02 0.26 -0.75 4.32 3.85 3sliA1 LYS 112 HB2 0.01 0.11 -0.05 -0.04 1.87 1.90 3sliA1 LYS 112 HB3 0.01 -0.01 -0.00 -0.04 1.79 1.75 3sliA1 LYS 112 HG2 0.01 -0.08 -0.16 -0.04 1.46 1.19 3sliA1 LYS 112 HG3 0.02 0.05 -0.09 -0.04 1.46 1.40 3sliA1 LYS 112 HD2 -0.01 0.03 -0.21 -0.04 1.69 1.46 3sliA1 LYS 112 HD3 -0.01 0.04 -0.23 -0.04 1.68 1.44 3sliA1 LYS 112 HE2 -0.00 -0.18 -0.36 -0.04 2.99 2.40 3sliA1 LYS 112 HE3 0.00 -0.02 -0.19 -0.04 2.99 2.74 3sliA1 ALA 113 H 0.09 0.35 -0.81 -0.55 8.40 7.48 3sliA1 ALA 113 HA 0.05 0.18 0.71 -0.75 4.34 4.52 3sliA1 ALA 113 HB3 0.07 0.01 0.03 -0.04 1.41 1.47 3sliA1 MET 114 H 0.10 0.31 -0.06 -0.55 8.47 8.27 3sliA1 MET 114 HA 0.16 0.04 0.43 -0.75 4.52 4.40 3sliA1 MET 114 HB2 0.19 -0.10 0.16 -0.04 2.15 2.36 3sliA1 MET 114 HB3 0.40 0.19 0.12 -0.04 2.03 2.69 3sliA1 MET 114 HG2 0.18 -0.01 0.05 -0.04 2.63 2.82 3sliA1 MET 114 HG3 0.17 0.13 0.20 -0.04 2.56 3.02 3sliA1 MET 114 HE3 0.23 0.00 -0.01 -0.04 2.10 2.28 3sliA1 THR 115 H 0.16 0.19 0.28 -0.55 8.28 8.36 3sliA1 THR 115 HA 0.21 0.05 0.67 -0.75 4.39 4.55 3sliA1 THR 115 HB 0.13 -0.03 0.09 -0.04 4.32 4.47 3sliA1 THR 115 HG23 0.09 0.04 0.05 -0.04 1.22 1.36 3sliA1 GLN 116 H 0.18 0.28 0.12 -0.55 8.47 8.51 3sliA1 GLN 116 HA -0.42 0.05 0.32 -0.75 4.36 3.57 3sliA1 GLN 116 HB2 -0.13 0.18 0.33 -0.04 2.15 2.49 3sliA1 GLN 116 HB3 0.01 0.09 -0.00 -0.04 2.02 2.07 3sliA1 GLN 116 HG2 0.00 -0.05 -0.11 -0.04 2.40 2.19 3sliA1 GLN 116 HG3 -0.02 0.32 -0.20 -0.04 2.39 2.44 3sliA1 GLN 116 HE21 -0.06 -0.16 0.10 -0.04 6.97 6.82 3sliA1 GLN 116 HE22 -0.03 0.27 0.10 -0.04 7.69 8.00 3sliA1 GLY 117 H -0.22 0.53 0.30 -0.55 8.43 8.50 3sliA1 GLY 117 HA2 -0.01 0.04 -0.17 -0.51 4.01 3.36 3sliA1 GLY 117 HA3 0.03 0.23 0.91 -0.51 4.01 4.67 3sliA1 THR 118 H 0.10 0.60 0.35 -0.55 8.28 8.78 3sliA1 THR 118 HA 0.03 0.27 1.10 -0.75 4.39 5.04 3sliA1 THR 118 HB -0.02 -0.08 0.12 -0.04 4.32 4.30 3sliA1 THR 118 HG23 -0.08 0.00 -0.09 -0.04 1.22 1.01 3sliA1 ILE 119 H 0.09 0.63 0.40 -0.55 8.25 8.82 3sliA1 ILE 119 HA 0.02 0.29 1.21 -0.75 4.18 4.96 3sliA1 ILE 119 HB 0.10 -0.06 0.16 -0.04 1.89 2.05 3sliA1 ILE 119 HG12 -0.27 -0.01 -0.07 -0.04 1.49 1.10 3sliA1 ILE 119 HG13 -0.02 0.07 -0.08 -0.04 1.21 1.13 3sliA1 ILE 119 HG23 -0.29 -0.00 -0.13 -0.04 0.93 0.47 3sliA1 ILE 119 HD13 0.32 -0.01 -0.19 -0.04 0.88 0.97 3sliA1 ILE 120 H 0.03 0.61 0.36 -0.55 8.25 8.70 3sliA1 ILE 120 HA 0.05 0.31 1.10 -0.75 4.18 4.87 3sliA1 ILE 120 HB 0.01 -0.03 0.00 -0.04 1.89 1.83 3sliA1 ILE 120 HG12 0.04 -0.07 -0.22 -0.04 1.49 1.19 3sliA1 ILE 120 HG13 0.04 0.22 0.01 -0.04 1.21 1.44 3sliA1 ILE 120 HG23 0.13 -0.03 0.01 -0.04 0.93 1.00 3sliA1 ILE 120 HD13 -0.02 -0.00 -0.19 -0.04 0.88 0.62 3sliA1 LEU 121 H 0.07 0.63 0.34 -0.55 8.37 8.86 3sliA1 LEU 121 HA 0.05 0.18 0.73 -0.75 4.35 4.57 3sliA1 LEU 121 HB2 0.07 0.16 0.25 -0.04 1.64 2.07 3sliA1 LEU 121 HB3 0.00 -0.06 0.00 -0.04 1.64 1.54 3sliA1 LEU 121 HG 0.10 -0.01 -0.12 -0.04 1.64 1.57 3sliA1 LEU 121 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.74 3sliA1 LEU 121 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.67 3sliA1 SER 122 H 0.10 0.56 0.42 -0.55 8.46 9.00 3sliA1 SER 122 HA 0.15 0.36 1.08 -0.75 4.49 5.32 3sliA1 SER 122 HB2 0.05 0.04 0.06 -0.04 3.95 4.06 3sliA1 SER 122 HB3 0.08 -0.19 0.22 -0.04 3.93 4.00 3sliA1 TYR 123 H 0.00 0.66 0.47 -0.55 8.29 8.87 3sliA1 TYR 123 HA 0.21 0.09 1.09 -0.75 4.56 5.19 3sliA1 TYR 123 HB2 0.04 0.03 0.05 -0.04 3.06 3.14 3sliA1 TYR 123 HB3 -0.00 -0.04 -0.20 -0.04 2.98 2.70 3sliA1 TYR 123 HD2 0.16 -0.02 -0.26 -0.04 7.15 6.99 3sliA1 TYR 123 HE2 0.09 0.00 -0.07 -0.04 6.85 6.83 3sliA1 LYS 124 H 0.15 0.59 0.31 -0.55 8.42 8.92 3sliA1 LYS 124 HA -0.40 0.33 0.87 -0.75 4.32 4.36 3sliA1 LYS 124 HB2 -1.88 0.01 -0.20 -0.04 1.87 -0.24 3sliA1 LYS 124 HB3 -0.63 -0.12 0.13 -0.04 1.79 1.13 3sliA1 LYS 124 HG2 -0.22 -0.08 -0.30 -0.04 1.46 0.82 3sliA1 LYS 124 HG3 -0.31 0.16 -0.23 -0.04 1.46 1.04 3sliA1 LYS 124 HD2 -0.14 0.08 -0.17 -0.04 1.69 1.42 3sliA1 LYS 124 HD3 -0.41 0.01 -0.21 -0.04 1.68 1.02 3sliA1 LYS 124 HE2 -0.22 -0.08 -0.07 -0.04 2.99 2.58 3sliA1 LYS 124 HE3 -0.09 -0.05 -0.09 -0.04 2.99 2.72 3sliA1 SER 125 H 0.14 0.28 0.19 -0.55 8.46 8.52 3sliA1 SER 125 HA -0.15 0.17 1.04 -0.75 4.49 4.79 3sliA1 SER 125 HB2 0.42 -0.03 0.06 -0.04 3.95 4.37 3sliA1 SER 125 HB3 0.18 0.06 0.17 -0.04 3.93 4.30 3sliA1 THR 126 H -0.28 0.61 0.34 -0.55 8.28 8.40 3sliA1 THR 126 HA -0.08 0.22 0.84 -0.75 4.39 4.61 3sliA1 THR 126 HB -0.08 0.00 0.13 -0.04 4.32 4.33 3sliA1 THR 126 HG23 -0.08 0.01 -0.12 -0.04 1.22 0.99 3sliA1 SER 127 H -0.17 0.12 0.08 -0.55 8.46 7.94 3sliA1 SER 127 HA -0.08 0.19 0.85 -0.75 4.49 4.70 3sliA1 SER 127 HB2 -0.16 -0.03 0.05 -0.04 3.95 3.77 3sliA1 SER 127 HB3 -0.17 0.01 0.15 -0.04 3.93 3.87 3sliA1 GLU 128 H -0.03 0.14 0.12 -0.55 8.60 8.29 3sliA1 GLU 128 HA -0.00 0.22 0.70 -0.75 4.29 4.46 3sliA1 GLU 128 HB2 -0.02 0.03 0.01 -0.04 2.09 2.07 3sliA1 GLU 128 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 3sliA1 GLU 128 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 3sliA1 GLU 128 HG3 0.00 -0.03 0.09 -0.04 2.34 2.36 3sliA1 ASN 129 H -0.01 -0.01 -0.24 -0.55 8.53 7.73 3sliA1 ASN 129 HA 0.02 0.02 0.42 -0.75 4.76 4.46 3sliA1 ASN 129 HB2 0.03 0.09 -0.06 -0.04 2.88 2.90 3sliA1 ASN 129 HB3 0.04 0.01 -0.07 -0.04 2.79 2.72 3sliA1 ASN 129 HD21 0.00 -0.07 -0.06 -0.04 7.03 6.86 3sliA1 ASN 129 HD22 0.02 0.57 0.03 -0.04 7.74 8.32 3sliA1 GLY 130 H 0.03 0.10 0.13 -0.55 8.43 8.15 3sliA1 GLY 130 HA2 0.04 0.01 0.35 -0.51 4.01 3.90 3sliA1 GLY 130 HA3 0.04 0.02 0.32 -0.51 4.01 3.88 3sliA1 ILE 131 H 0.06 0.13 -0.05 -0.55 8.25 7.84 3sliA1 ILE 131 HA 0.04 0.24 0.87 -0.75 4.18 4.57 3sliA1 ILE 131 HB 0.07 -0.07 -0.00 -0.04 1.89 1.84 3sliA1 ILE 131 HG12 -0.00 -0.12 -0.20 -0.04 1.49 1.13 3sliA1 ILE 131 HG13 -0.13 0.02 -0.12 -0.04 1.21 0.94 3sliA1 ILE 131 HG23 -0.53 0.01 -0.26 -0.04 0.93 0.11 3sliA1 ILE 131 HD13 -0.12 0.05 -0.20 -0.04 0.88 0.57 3sliA1 GLN 132 H 0.14 0.71 0.09 -0.55 8.47 8.86 3sliA1 GLN 132 HA 0.18 0.28 0.46 -0.75 4.36 4.53 3sliA1 GLN 132 HB2 0.19 -0.03 -0.07 -0.04 2.15 2.20 3sliA1 GLN 132 HB3 0.36 -0.06 -0.19 -0.04 2.02 2.10 3sliA1 GLN 132 HG2 0.11 0.32 -0.38 -0.04 2.40 2.41 3sliA1 GLN 132 HG3 0.10 -0.01 -0.77 -0.04 2.39 1.67 3sliA1 GLN 132 HE21 0.02 0.25 -0.20 -0.04 6.97 7.00 3sliA1 GLN 132 HE22 0.05 0.48 -0.28 -0.04 7.69 7.90 3sliA1 SER 133 H 0.21 0.69 0.03 -0.55 8.46 8.83 3sliA1 SER 133 HA 0.21 0.06 0.48 -0.75 4.49 4.48 3sliA1 SER 133 HB2 0.12 -0.04 -0.21 -0.04 3.95 3.79 3sliA1 SER 133 HB3 0.13 0.03 -0.35 -0.04 3.93 3.70 3sliA1 LEU 134 H -0.03 0.78 0.45 -0.55 8.37 9.03 3sliA1 LEU 134 HA -0.43 0.06 0.66 -0.75 4.35 3.89 3sliA1 LEU 134 HB2 -0.12 0.14 0.10 -0.04 1.64 1.72 3sliA1 LEU 134 HB3 -0.10 -0.03 -0.05 -0.04 1.64 1.42 3sliA1 LEU 134 HG -0.44 -0.03 -0.09 -0.04 1.64 1.04 3sliA1 LEU 134 HD13 -0.77 0.02 -0.18 -0.04 0.93 -0.05 3sliA1 LEU 134 HD23 -0.39 0.00 -0.17 -0.04 0.89 0.29 3sliA1 PHE 135 H 0.09 0.34 0.28 -0.55 8.34 8.50 3sliA1 PHE 135 HA 0.02 0.26 0.92 -0.75 4.62 5.06 3sliA1 PHE 135 HB2 0.02 0.04 -0.17 -0.04 3.15 3.00 3sliA1 PHE 135 HB3 0.04 -0.07 0.03 -0.04 3.06 3.01 3sliA1 PHE 135 HD2 0.17 -0.03 -0.15 -0.04 7.28 7.22 3sliA1 PHE 135 HE2 0.22 -0.02 -0.14 -0.04 7.38 7.40 3sliA1 PHE 135 HZ 0.14 0.00 -0.11 -0.04 7.32 7.31 3sliA1 SER 136 H -0.56 0.70 0.41 -0.55 8.46 8.45 3sliA1 SER 136 HA -0.23 0.22 0.91 -0.75 4.49 4.63 3sliA1 SER 136 HB2 -0.10 0.04 0.08 -0.04 3.95 3.93 3sliA1 SER 136 HB3 -0.05 -0.07 -0.15 -0.04 3.93 3.62 3sliA1 VAL 137 H -0.00 0.67 0.38 -0.55 8.24 8.74 3sliA1 VAL 137 HA -0.10 0.24 0.96 -0.75 4.13 4.47 3sliA1 VAL 137 HB 0.07 -0.05 0.14 -0.04 2.12 2.24 3sliA1 VAL 137 HG13 0.01 0.05 -0.01 -0.04 0.97 0.97 3sliA1 VAL 137 HG23 -0.11 -0.02 -0.19 -0.04 0.95 0.59 3sliA1 GLY 138 H -0.02 0.38 0.31 -0.55 8.43 8.55 3sliA1 GLY 138 HA2 0.04 0.11 0.37 -0.51 4.01 4.02 3sliA1 GLY 138 HA3 0.08 0.11 0.62 -0.51 4.01 4.31 3sliA1 ASN 139 H 0.03 0.81 0.31 -0.55 8.53 9.14 3sliA1 ASN 139 HA -0.01 0.04 0.90 -0.75 4.76 4.94 3sliA1 ASN 139 HB2 -0.01 0.08 -0.14 -0.04 2.88 2.77 3sliA1 ASN 139 HB3 -0.01 0.10 0.28 -0.04 2.79 3.12 3sliA1 ASN 139 HD21 -0.02 -0.12 0.01 -0.04 7.03 6.86 3sliA1 ASN 139 HD22 -0.03 0.35 0.13 -0.04 7.74 8.15 3sliA1 SER 140 H -0.02 0.16 0.11 -0.55 8.46 8.16 3sliA1 SER 140 HA -0.03 0.29 0.31 -0.75 4.49 4.31 3sliA1 SER 140 HB2 -0.04 -0.12 -0.05 -0.04 3.95 3.70 3sliA1 SER 140 HB3 -0.03 0.02 -0.08 -0.04 3.93 3.80 3sliA1 THR 141 H -0.02 0.13 -0.26 -0.55 8.28 7.58 3sliA1 THR 141 HA -0.02 0.12 0.48 -0.75 4.39 4.21 3sliA1 THR 141 HB -0.02 -0.01 0.10 -0.04 4.32 4.35 3sliA1 THR 141 HG23 -0.02 0.00 -0.00 -0.04 1.22 1.16 3sliA1 ALA 142 H -0.02 0.15 0.13 -0.55 8.40 8.11 3sliA1 ALA 142 HA -0.03 -0.00 0.45 -0.75 4.34 4.01 3sliA1 ALA 142 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 3sliA1 GLY 143 H -0.02 0.13 0.18 -0.55 8.43 8.17 3sliA1 GLY 143 HA2 -0.02 0.00 0.37 -0.51 4.01 3.84 3sliA1 GLY 143 HA3 -0.02 0.15 0.45 -0.51 4.01 4.08 3sliA1 ASN 144 H -0.02 0.47 -0.47 -0.55 8.53 7.96 3sliA1 ASN 144 HA -0.04 0.17 0.85 -0.75 4.76 4.98 3sliA1 ASN 144 HB2 -0.02 0.07 -0.04 -0.04 2.88 2.85 3sliA1 ASN 144 HB3 -0.03 0.02 0.18 -0.04 2.79 2.91 3sliA1 ASN 144 HD21 -0.02 -0.01 -0.11 -0.04 7.03 6.85 3sliA1 ASN 144 HD22 -0.02 -0.12 -0.17 -0.04 7.74 7.39 3sliA1 GLN 145 H -0.02 0.08 -0.28 -0.55 8.47 7.70 3sliA1 GLN 145 HA 0.03 0.16 0.29 -0.75 4.36 4.08 3sliA1 GLN 145 HB2 -0.02 0.04 0.02 -0.04 2.15 2.16 3sliA1 GLN 145 HB3 -0.03 -0.05 -0.01 -0.04 2.02 1.89 3sliA1 GLN 145 HG2 -0.01 0.02 -0.24 -0.04 2.40 2.13 3sliA1 GLN 145 HG3 -0.02 0.03 -0.11 -0.04 2.39 2.25 3sliA1 GLN 145 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.89 3sliA1 GLN 145 HE22 -0.02 0.03 -0.06 -0.04 7.69 7.60 3sliA1 ASP 146 H -0.05 0.10 -0.51 -0.55 8.40 7.39 3sliA1 ASP 146 HA -0.14 0.24 0.79 -0.75 4.63 4.77 3sliA1 ASP 146 HB2 -0.09 0.03 0.04 -0.04 2.71 2.65 3sliA1 ASP 146 HB3 -0.12 -0.12 0.19 -0.04 2.70 2.61 3sliA1 ARG 147 H -0.06 0.51 -0.28 -0.55 8.46 8.07 3sliA1 ARG 147 HA -0.21 0.23 0.80 -0.75 4.34 4.41 3sliA1 ARG 147 HB2 -0.05 0.15 0.31 -0.04 1.90 2.27 3sliA1 ARG 147 HB3 -0.08 0.02 0.15 -0.04 1.80 1.85 3sliA1 ARG 147 HG2 -0.16 -0.04 -0.16 -0.04 1.67 1.27 3sliA1 ARG 147 HG3 -0.10 -0.19 -0.25 -0.04 1.67 1.09 3sliA1 ARG 147 HD2 -0.05 0.02 0.07 -0.04 3.22 3.22 3sliA1 ARG 147 HD3 -0.08 0.06 0.09 -0.04 3.22 3.25 3sliA1 HIS 148 H -0.26 0.45 0.14 -0.55 8.41 8.20 3sliA1 HIS 148 HA 0.03 0.08 0.63 -0.75 4.63 4.62 3sliA1 HIS 148 HB2 -0.01 -0.02 -0.04 -0.04 3.26 3.16 3sliA1 HIS 148 HB3 -0.03 0.16 -0.05 -0.04 3.20 3.24 3sliA1 HIS 148 HD2 -0.05 0.09 -0.40 -0.04 6.97 6.57 3sliA1 HIS 148 HE1 0.05 -0.05 -0.20 -0.04 7.75 7.50 3sliA1 PHE 149 H 0.25 0.67 0.42 -0.55 8.34 9.13 3sliA1 PHE 149 HA 0.20 0.34 1.10 -0.75 4.62 5.51 3sliA1 PHE 149 HB2 -0.04 -0.02 0.05 -0.04 3.15 3.10 3sliA1 PHE 149 HB3 -0.05 0.03 0.19 -0.04 3.06 3.19 3sliA1 PHE 149 HD2 0.08 -0.03 -0.08 -0.04 7.28 7.21 3sliA1 PHE 149 HE2 0.35 -0.03 -0.17 -0.04 7.38 7.50 3sliA1 PHE 149 HZ 0.28 -0.03 -0.16 -0.04 7.32 7.37 3sliA1 HIS 150 H -0.37 0.48 0.33 -0.55 8.41 8.31 3sliA1 HIS 150 HA -0.49 0.24 0.75 -0.75 4.63 4.37 3sliA1 HIS 150 HB2 -0.11 0.05 0.03 -0.04 3.26 3.19 3sliA1 HIS 150 HB3 -0.12 -0.01 -0.29 -0.04 3.20 2.75 3sliA1 HIS 150 HD2 0.09 0.09 -0.05 -0.04 6.97 7.06 3sliA1 HIS 150 HE1 -0.90 -0.02 -0.29 -0.04 7.75 6.49 3sliA1 ILE 151 H -0.11 0.58 0.38 -0.55 8.25 8.55 3sliA1 ILE 151 HA -0.29 0.28 0.99 -0.75 4.18 4.41 3sliA1 ILE 151 HB 0.04 -0.13 0.20 -0.04 1.89 1.95 3sliA1 ILE 151 HG12 0.11 0.05 -0.03 -0.04 1.49 1.58 3sliA1 ILE 151 HG13 0.04 -0.04 -0.12 -0.04 1.21 1.06 3sliA1 ILE 151 HG23 -0.06 0.02 -0.07 -0.04 0.93 0.77 3sliA1 ILE 151 HD13 0.24 -0.01 -0.06 -0.04 0.88 1.01 3sliA1 TYR 152 H -0.60 0.74 0.31 -0.55 8.29 8.19 3sliA1 TYR 152 HA -0.12 0.12 1.03 -0.75 4.56 4.84 3sliA1 TYR 152 HB2 -0.07 0.03 -0.33 -0.04 3.06 2.64 3sliA1 TYR 152 HB3 -0.16 -0.08 -0.41 -0.04 2.98 2.29 3sliA1 TYR 152 HD2 -0.55 0.05 -0.51 -0.04 7.15 6.10 3sliA1 TYR 152 HE2 -0.13 0.02 -0.44 -0.04 6.85 6.26 3sliA1 ILE 153 H 0.10 0.63 0.27 -0.55 8.25 8.70 3sliA1 ILE 153 HA -0.04 0.30 0.90 -0.75 4.18 4.58 3sliA1 ILE 153 HB 0.06 0.07 0.08 -0.04 1.89 2.05 3sliA1 ILE 153 HG12 -0.38 -0.04 -0.09 -0.04 1.49 0.93 3sliA1 ILE 153 HG13 0.00 0.08 0.07 -0.04 1.21 1.33 3sliA1 ILE 153 HG23 -0.11 -0.01 -0.12 -0.04 0.93 0.65 3sliA1 ILE 153 HD13 0.15 -0.01 -0.22 -0.04 0.88 0.77 3sliA1 THR 154 H 0.10 0.44 0.22 -0.55 8.28 8.49 3sliA1 THR 154 HA 0.11 0.39 1.08 -0.75 4.39 5.21 3sliA1 THR 154 HB 0.09 0.13 0.16 -0.04 4.32 4.66 3sliA1 THR 154 HG23 0.19 0.02 -0.25 -0.04 1.22 1.13 3sliA1 ASN 155 H 0.07 0.49 0.21 -0.55 8.53 8.76 3sliA1 ASN 155 HA 0.07 0.12 0.33 -0.75 4.76 4.53 3sliA1 ASN 155 HB2 0.04 -0.07 0.06 -0.04 2.88 2.86 3sliA1 ASN 155 HB3 0.04 0.27 -0.18 -0.04 2.79 2.88 3sliA1 ASN 155 HD21 0.03 -0.08 -0.07 -0.04 7.03 6.87 3sliA1 ASN 155 HD22 0.02 0.35 -0.12 -0.04 7.74 7.95 3sliA1 SER 156 H 0.08 -0.01 -0.56 -0.55 8.46 7.42 3sliA1 SER 156 HA 0.07 0.20 0.48 -0.75 4.49 4.49 3sliA1 SER 156 HB2 0.08 0.09 0.20 -0.04 3.95 4.28 3sliA1 SER 156 HB3 0.07 0.01 -0.00 -0.04 3.93 3.96 3sliA1 GLY 157 H 0.09 0.50 -0.27 -0.55 8.43 8.20 3sliA1 GLY 157 HA2 0.10 0.09 0.25 -0.51 4.01 3.94 3sliA1 GLY 157 HA3 0.10 0.22 0.53 -0.51 4.01 4.34 3sliA1 GLY 158 H 0.09 -0.05 -0.17 -0.55 8.43 7.75 3sliA1 GLY 158 HA2 0.05 0.22 0.70 -0.51 4.01 4.47 3sliA1 GLY 158 HA3 0.07 0.00 0.28 -0.51 4.01 3.85 3sliA1 ILE 159 H -0.03 0.47 0.26 -0.55 8.25 8.40 3sliA1 ILE 159 HA -0.23 0.24 0.86 -0.75 4.18 4.30 3sliA1 ILE 159 HB -0.01 0.02 -0.10 -0.04 1.89 1.76 3sliA1 ILE 159 HG12 -0.17 -0.03 -0.01 -0.04 1.49 1.25 3sliA1 ILE 159 HG13 -0.16 0.14 0.15 -0.04 1.21 1.30 3sliA1 ILE 159 HG23 -0.04 0.03 -0.04 -0.04 0.93 0.84 3sliA1 ILE 159 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 3sliA1 GLY 160 H -0.82 0.59 0.33 -0.55 8.43 7.99 3sliA1 GLY 160 HA2 -0.24 0.10 0.51 -0.51 4.01 3.87 3sliA1 GLY 160 HA3 -0.41 0.03 0.56 -0.51 4.01 3.67 3sliA1 ILE 161 H -0.07 0.61 0.42 -0.55 8.25 8.66 3sliA1 ILE 161 HA -0.27 0.31 1.02 -0.75 4.18 4.49 3sliA1 ILE 161 HB 0.11 0.01 0.04 -0.04 1.89 2.01 3sliA1 ILE 161 HG12 0.07 -0.00 -0.06 -0.04 1.49 1.46 3sliA1 ILE 161 HG13 0.10 -0.10 -0.09 -0.04 1.21 1.08 3sliA1 ILE 161 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 3sliA1 ILE 161 HD13 0.26 -0.00 -0.22 -0.04 0.88 0.88 3sliA1 GLU 162 H -0.06 0.46 0.27 -0.55 8.60 8.72 3sliA1 GLU 162 HA 0.19 0.26 0.74 -0.75 4.29 4.72 3sliA1 GLU 162 HB2 0.44 -0.06 0.01 -0.04 2.09 2.44 3sliA1 GLU 162 HB3 0.23 0.02 -0.06 -0.04 1.99 2.14 3sliA1 GLU 162 HG2 0.17 0.07 -0.02 -0.04 2.34 2.52 3sliA1 GLU 162 HG3 0.22 -0.06 -0.46 -0.04 2.34 2.00 3sliA1 LEU 163 H 0.25 0.75 0.23 -0.55 8.37 9.06 3sliA1 LEU 163 HA 0.38 0.11 0.86 -0.75 4.35 4.95 3sliA1 LEU 163 HB2 0.33 -0.01 0.00 -0.04 1.64 1.91 3sliA1 LEU 163 HB3 0.15 -0.09 0.11 -0.04 1.64 1.78 3sliA1 LEU 163 HG 0.24 -0.04 -0.10 -0.04 1.64 1.70 3sliA1 LEU 163 HD13 -0.14 0.01 -0.28 -0.04 0.93 0.49 3sliA1 LEU 163 HD23 0.12 -0.01 -0.28 -0.04 0.89 0.68 3sliA1 ARG 164 H 0.12 0.77 0.25 -0.55 8.46 9.05 3sliA1 ARG 164 HA -0.02 0.27 1.04 -0.75 4.34 4.88 3sliA1 ARG 164 HB2 -0.41 -0.08 -0.06 -0.04 1.90 1.31 3sliA1 ARG 164 HB3 -0.21 0.02 0.10 -0.04 1.80 1.67 3sliA1 ARG 164 HG2 0.07 -0.05 -0.65 -0.04 1.67 1.00 3sliA1 ARG 164 HG3 -0.04 0.01 -0.26 -0.04 1.67 1.34 3sliA1 ARG 164 HD2 -0.06 0.00 -0.00 -0.04 3.22 3.11 3sliA1 ARG 164 HD3 0.04 -0.02 -0.10 -0.04 3.22 3.10 3sliA1 ASN 165 H -0.57 0.49 0.26 -0.55 8.53 8.16 3sliA1 ASN 165 HA -0.32 0.02 0.75 -0.75 4.76 4.46 3sliA1 ASN 165 HB2 -0.92 0.04 -0.16 -0.04 2.88 1.79 3sliA1 ASN 165 HB3 -1.22 -0.00 0.15 -0.04 2.79 1.67 3sliA1 ASN 165 HD21 -0.12 -0.07 0.13 -0.04 7.03 6.94 3sliA1 ASN 165 HD22 -0.24 0.06 0.13 -0.04 7.74 7.64 3sliA1 THR 166 H -0.25 0.55 0.15 -0.55 8.28 8.18 3sliA1 THR 166 HA -0.13 -0.00 0.40 -0.75 4.39 3.90 3sliA1 THR 166 HB -0.09 -0.07 0.16 -0.04 4.32 4.28 3sliA1 THR 166 HG23 -0.11 0.00 -0.20 -0.04 1.22 0.87 3sliA1 ASP 167 H -0.06 0.14 0.13 -0.55 8.40 8.05 3sliA1 ASP 167 HA -0.03 0.11 0.25 -0.75 4.63 4.21 3sliA1 ASP 167 HB2 -0.02 -0.01 0.06 -0.04 2.71 2.70 3sliA1 ASP 167 HB3 0.00 0.06 0.03 -0.04 2.70 2.75 3sliA1 GLY 168 H -0.06 0.01 -0.32 -0.55 8.43 7.51 3sliA1 GLY 168 HA2 -0.01 0.10 0.43 -0.51 4.01 4.01 3sliA1 GLY 168 HA3 -0.03 -0.01 0.23 -0.51 4.01 3.69 3sliA1 VAL 169 H -0.12 0.25 -0.29 -0.55 8.24 7.53 3sliA1 VAL 169 HA -0.01 0.11 0.76 -0.75 4.13 4.23 3sliA1 VAL 169 HB -0.38 0.18 0.14 -0.04 2.12 2.02 3sliA1 VAL 169 HG13 -0.06 -0.01 -0.04 -0.04 0.97 0.82 3sliA1 VAL 169 HG23 -0.10 -0.05 0.01 -0.04 0.95 0.77 3sliA1 PHE 170 H -0.32 0.51 0.05 -0.55 8.34 8.03 3sliA1 PHE 170 HA -0.03 0.07 0.16 -0.75 4.62 4.07 3sliA1 PHE 170 HB2 -0.67 -0.08 0.04 -0.04 3.15 2.40 3sliA1 PHE 170 HB3 -0.21 0.29 0.19 -0.04 3.06 3.28 3sliA1 PHE 170 HD2 -0.25 0.11 -0.34 -0.04 7.28 6.77 3sliA1 PHE 170 HE2 -0.13 0.03 -0.37 -0.04 7.38 6.87 3sliA1 PHE 170 HZ -0.12 0.02 -0.48 -0.04 7.32 6.69 3sliA1 ASN 171 H 0.27 0.23 -0.09 -0.55 8.53 8.39 3sliA1 ASN 171 HA 0.14 0.17 0.63 -0.75 4.76 4.94 3sliA1 ASN 171 HB2 0.03 -0.02 -0.11 -0.04 2.88 2.74 3sliA1 ASN 171 HB3 0.11 0.02 0.11 -0.04 2.79 2.98 3sliA1 ASN 171 HD21 0.07 -0.01 -0.05 -0.04 7.03 6.99 3sliA1 ASN 171 HD22 0.06 -0.00 0.00 -0.04 7.74 7.76 3sliA1 TYR 172 H 0.29 0.69 0.19 -0.55 8.29 8.91 3sliA1 TYR 172 HA 0.07 0.14 0.87 -0.75 4.56 4.89 3sliA1 TYR 172 HB2 0.07 -0.01 0.15 -0.04 3.06 3.22 3sliA1 TYR 172 HB3 0.04 0.02 -0.05 -0.04 2.98 2.95 3sliA1 TYR 172 HD2 -0.04 -0.02 -0.27 -0.04 7.15 6.78 3sliA1 TYR 172 HE2 -0.09 0.04 0.01 -0.04 6.85 6.76 3sliA1 THR 173 H 0.12 0.26 0.20 -0.55 8.28 8.32 3sliA1 THR 173 HA 0.15 0.27 0.95 -0.75 4.39 5.00 3sliA1 THR 173 HB 0.11 0.03 0.04 -0.04 4.32 4.45 3sliA1 THR 173 HG23 0.13 -0.01 -0.26 -0.04 1.22 1.04 3sliA1 LEU 174 H 0.08 0.47 0.23 -0.55 8.37 8.61 3sliA1 LEU 174 HA 0.02 0.12 0.61 -0.75 4.35 4.35 3sliA1 LEU 174 HB2 0.03 0.07 -0.23 -0.04 1.64 1.47 3sliA1 LEU 174 HB3 0.04 -0.08 -0.07 -0.04 1.64 1.49 3sliA1 LEU 174 HG -0.02 0.03 -0.31 -0.04 1.64 1.30 3sliA1 LEU 174 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 3sliA1 LEU 174 HD23 -0.00 -0.01 -0.37 -0.04 0.89 0.46 3sliA1 ASP 175 H 0.01 0.34 0.21 -0.55 8.40 8.41 3sliA1 ASP 175 HA -0.06 0.19 0.77 -0.75 4.63 4.77 3sliA1 ASP 175 HB2 0.00 0.06 0.03 -0.04 2.71 2.76 3sliA1 ASP 175 HB3 0.05 -0.05 -0.22 -0.04 2.70 2.44 3sliA1 ARG 176 H -0.03 0.49 0.25 -0.55 8.46 8.62 3sliA1 ARG 176 HA 0.01 0.17 0.58 -0.75 4.34 4.34 3sliA1 ARG 176 HB2 -0.02 -0.09 -0.19 -0.04 1.90 1.56 3sliA1 ARG 176 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.80 3sliA1 ARG 176 HG2 0.01 0.07 0.11 -0.04 1.67 1.82 3sliA1 ARG 176 HG3 0.01 0.02 0.14 -0.04 1.67 1.80 3sliA1 ARG 176 HD2 0.01 -0.04 0.12 -0.04 3.22 3.27 3sliA1 ARG 176 HD3 -0.01 -0.10 0.08 -0.04 3.22 3.15 3sliA1 PRO 177 HA 0.06 -0.13 0.52 -0.51 4.44 4.38 3sliA1 PRO 177 HB2 0.08 0.09 0.00 -0.04 2.28 2.41 3sliA1 PRO 177 HB3 0.08 -0.07 0.09 -0.04 2.02 2.08 3sliA1 PRO 177 HG2 0.05 0.34 0.14 -0.04 2.03 2.52 3sliA1 PRO 177 HG3 0.05 -0.07 0.04 -0.04 2.03 2.01 3sliA1 PRO 177 HD2 0.03 0.21 0.18 -0.04 3.68 4.06 3sliA1 PRO 177 HD3 0.03 0.11 0.08 -0.04 3.65 3.82 3sliA1 ALA 178 H 0.09 0.02 -0.01 -0.55 8.40 7.95 3sliA1 ALA 178 HA 0.10 0.04 0.40 -0.75 4.34 4.12 3sliA1 ALA 178 HB3 0.13 0.05 0.10 -0.04 1.41 1.65 3sliA1 SER 179 H 0.06 0.40 0.08 -0.55 8.46 8.45 3sliA1 SER 179 HA 0.04 0.22 0.86 -0.75 4.49 4.86 3sliA1 SER 179 HB2 0.03 -0.08 0.03 -0.04 3.95 3.90 3sliA1 SER 179 HB3 0.04 -0.10 0.00 -0.04 3.93 3.82 3sliA1 VAL 180 H 0.08 0.41 0.26 -0.55 8.24 8.45 3sliA1 VAL 180 HA 0.09 0.21 0.84 -0.75 4.13 4.52 3sliA1 VAL 180 HB 0.17 0.02 0.12 -0.04 2.12 2.38 3sliA1 VAL 180 HG13 0.16 -0.02 -0.19 -0.04 0.97 0.88 3sliA1 VAL 180 HG23 0.16 0.01 -0.14 -0.04 0.95 0.93 3sliA1 ARG 181 H 0.05 0.20 0.15 -0.55 8.46 8.31 3sliA1 ARG 181 HA 0.07 0.15 0.85 -0.75 4.34 4.66 3sliA1 ARG 181 HB2 0.05 -0.06 0.12 -0.04 1.90 1.96 3sliA1 ARG 181 HB3 0.06 0.11 -0.14 -0.04 1.80 1.79 3sliA1 ARG 181 HG2 -0.12 -0.00 -0.10 -0.04 1.67 1.41 3sliA1 ARG 181 HG3 -0.19 -0.04 -0.41 -0.04 1.67 1.00 3sliA1 ARG 181 HD2 0.00 0.06 -0.09 -0.04 3.22 3.15 3sliA1 ARG 181 HD3 -0.48 -0.03 -0.15 -0.04 3.22 2.52 3sliA1 ALA 182 H 0.02 0.01 0.20 -0.55 8.40 8.09 3sliA1 ALA 182 HA -0.01 0.27 1.10 -0.75 4.34 4.95 3sliA1 ALA 182 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 3sliA1 LEU 183 H 0.00 0.02 0.23 -0.55 8.37 8.09 3sliA1 LEU 183 HA -0.03 0.33 0.88 -0.75 4.35 4.78 3sliA1 LEU 183 HB2 -0.03 -0.01 -0.33 -0.04 1.64 1.22 3sliA1 LEU 183 HB3 -0.02 -0.12 -0.10 -0.04 1.64 1.36 3sliA1 LEU 183 HG -0.03 0.05 -0.47 -0.04 1.64 1.15 3sliA1 LEU 183 HD13 -0.06 0.03 -0.30 -0.04 0.93 0.55 3sliA1 LEU 183 HD23 -0.09 0.01 -0.38 -0.04 0.89 0.39 3sliA1 TYR 184 H 0.06 0.74 0.16 -0.55 8.29 8.69 3sliA1 TYR 184 HA 0.05 0.20 0.76 -0.75 4.56 4.81 3sliA1 TYR 184 HB2 -0.19 0.03 -0.13 -0.04 3.06 2.72 3sliA1 TYR 184 HB3 -0.13 0.03 0.07 -0.04 2.98 2.90 3sliA1 TYR 184 HD2 0.16 0.05 0.01 -0.04 7.15 7.33 3sliA1 TYR 184 HE2 0.11 0.00 0.01 -0.04 6.85 6.93 3sliA1 LYS 185 H -0.04 0.24 0.10 -0.55 8.42 8.17 3sliA1 LYS 185 HA 0.18 0.04 0.34 -0.75 4.32 4.13 3sliA1 LYS 185 HB2 -0.35 0.10 -0.19 -0.04 1.87 1.39 3sliA1 LYS 185 HB3 -0.07 0.01 0.23 -0.04 1.79 1.92 3sliA1 LYS 185 HG2 -0.04 -0.02 0.08 -0.04 1.46 1.44 3sliA1 LYS 185 HG3 -0.52 -0.02 0.05 -0.04 1.46 0.93 3sliA1 LYS 185 HD2 -0.84 0.00 -0.02 -0.04 1.69 0.79 3sliA1 LYS 185 HD3 -0.21 -0.02 0.04 -0.04 1.68 1.45 3sliA1 LYS 185 HE2 -0.66 -0.00 0.09 -0.04 2.99 2.38 3sliA1 LYS 185 HE3 -0.21 -0.04 0.08 -0.04 2.99 2.77 3sliA1 GLY 186 H -0.06 0.13 -0.20 -0.55 8.43 7.74 3sliA1 GLY 186 HA2 -0.12 0.02 0.24 -0.51 4.01 3.64 3sliA1 GLY 186 HA3 -0.03 0.11 0.35 -0.51 4.01 3.93 3sliA1 GLU 187 H 0.00 0.41 -0.53 -0.55 8.60 7.94 3sliA1 GLU 187 HA -0.01 0.16 1.01 -0.75 4.29 4.69 3sliA1 GLU 187 HB2 0.05 0.06 -0.00 -0.04 2.09 2.16 3sliA1 GLU 187 HB3 0.03 0.01 0.05 -0.04 1.99 2.04 3sliA1 GLU 187 HG2 0.01 0.04 -0.10 -0.04 2.34 2.24 3sliA1 GLU 187 HG3 0.01 0.05 -0.33 -0.04 2.34 2.03 3sliA1 ARG 188 H -0.02 0.10 0.15 -0.55 8.46 8.14 3sliA1 ARG 188 HA -0.05 0.30 0.71 -0.75 4.34 4.54 3sliA1 ARG 188 HB2 -0.06 -0.09 0.13 -0.04 1.90 1.84 3sliA1 ARG 188 HB3 -0.10 0.07 0.03 -0.04 1.80 1.76 3sliA1 ARG 188 HG2 -0.04 -0.07 0.06 -0.04 1.67 1.58 3sliA1 ARG 188 HG3 -0.06 -0.06 0.04 -0.04 1.67 1.56 3sliA1 ARG 188 HD2 -0.05 0.35 0.16 -0.04 3.22 3.64 3sliA1 ARG 188 HD3 -0.04 0.05 -0.07 -0.04 3.22 3.11 3sliA1 VAL 189 H -0.12 0.42 0.27 -0.55 8.24 8.26 3sliA1 VAL 189 HA 0.04 0.16 0.98 -0.75 4.13 4.56 3sliA1 VAL 189 HB -0.10 0.03 0.05 -0.04 2.12 2.06 3sliA1 VAL 189 HG13 0.04 0.04 -0.14 -0.04 0.97 0.87 3sliA1 VAL 189 HG23 -0.59 -0.00 -0.25 -0.04 0.95 0.06 3sliA1 PHE 190 H 0.35 0.10 0.15 -0.55 8.34 8.39 3sliA1 PHE 190 HA -0.15 0.30 0.84 -0.75 4.62 4.86 3sliA1 PHE 190 HB2 0.04 -0.01 0.11 -0.04 3.15 3.25 3sliA1 PHE 190 HB3 -0.03 0.00 -0.03 -0.04 3.06 2.96 3sliA1 PHE 190 HD2 0.01 -0.02 -0.11 -0.04 7.28 7.13 3sliA1 PHE 190 HE2 0.05 -0.05 -0.11 -0.04 7.38 7.22 3sliA1 PHE 190 HZ 0.04 -0.02 -0.10 -0.04 7.32 7.20 3sliA1 ASN 191 H -0.41 0.54 0.51 -0.55 8.53 8.62 3sliA1 ASN 191 HA 0.07 0.21 0.91 -0.75 4.76 5.20 3sliA1 ASN 191 HB2 -0.60 -0.06 0.15 -0.04 2.88 2.34 3sliA1 ASN 191 HB3 0.03 0.00 0.12 -0.04 2.79 2.90 3sliA1 ASN 191 HD21 -0.11 0.27 0.01 -0.04 7.03 7.16 3sliA1 ASN 191 HD22 -0.37 -0.02 0.05 -0.04 7.74 7.35 3sliA1 THR 192 H 0.07 0.27 0.32 -0.55 8.28 8.39 3sliA1 THR 192 HA 0.10 0.25 1.20 -0.75 4.39 5.19 3sliA1 THR 192 HB 0.04 0.10 0.35 -0.04 4.32 4.77 3sliA1 THR 192 HG23 0.04 0.02 -0.10 -0.04 1.22 1.14 3sliA1 VAL 193 H 0.14 0.67 0.42 -0.55 8.24 8.93 3sliA1 VAL 193 HA 0.13 0.25 1.12 -0.75 4.13 4.87 3sliA1 VAL 193 HB 0.11 0.08 0.21 -0.04 2.12 2.47 3sliA1 VAL 193 HG13 0.23 -0.00 -0.15 -0.04 0.97 1.00 3sliA1 VAL 193 HG23 0.12 0.00 -0.08 -0.04 0.95 0.95 3sliA1 ALA 194 H 0.16 0.56 0.39 -0.55 8.40 8.97 3sliA1 ALA 194 HA 0.09 0.28 0.93 -0.75 4.34 4.88 3sliA1 ALA 194 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.32 3sliA1 LEU 195 H 0.13 0.59 0.42 -0.55 8.37 8.97 3sliA1 LEU 195 HA 0.19 0.34 1.13 -0.75 4.35 5.26 3sliA1 LEU 195 HB2 0.19 0.02 0.01 -0.04 1.64 1.81 3sliA1 LEU 195 HB3 0.25 -0.06 0.13 -0.04 1.64 1.92 3sliA1 LEU 195 HG 0.18 0.03 -0.51 -0.04 1.64 1.31 3sliA1 LEU 195 HD13 0.18 0.04 -0.10 -0.04 0.93 1.01 3sliA1 LEU 195 HD23 0.53 -0.01 -0.17 -0.04 0.89 1.20 3sliA1 LYS 196 H 0.18 0.66 0.35 -0.55 8.42 9.06 3sliA1 LYS 196 HA 0.03 0.19 1.08 -0.75 4.32 4.87 3sliA1 LYS 196 HB2 0.10 -0.01 -0.06 -0.04 1.87 1.85 3sliA1 LYS 196 HB3 0.24 -0.01 0.17 -0.04 1.79 2.15 3sliA1 LYS 196 HG2 0.03 -0.04 -0.26 -0.04 1.46 1.15 3sliA1 LYS 196 HG3 -0.02 -0.03 -0.05 -0.04 1.46 1.32 3sliA1 LYS 196 HD2 0.03 0.07 -0.16 -0.04 1.69 1.58 3sliA1 LYS 196 HD3 0.17 -0.05 -0.10 -0.04 1.68 1.67 3sliA1 LYS 196 HE2 0.01 -0.05 -0.11 -0.04 2.99 2.80 3sliA1 LYS 196 HE3 -0.03 0.05 -0.16 -0.04 2.99 2.81 3sliA1 ALA 197 H -0.11 0.86 0.31 -0.55 8.40 8.91 3sliA1 ALA 197 HA 0.04 0.19 0.94 -0.75 4.34 4.76 3sliA1 ALA 197 HB3 -0.61 -0.00 0.05 -0.04 1.41 0.81 3sliA1 ASP 198 H 0.02 0.83 0.21 -0.55 8.40 8.90 3sliA1 ASP 198 HA -0.18 0.03 0.75 -0.75 4.63 4.48 3sliA1 ASP 198 HB2 -0.05 0.04 -0.02 -0.04 2.71 2.64 3sliA1 ASP 198 HB3 -0.09 0.06 0.20 -0.04 2.70 2.83 3sliA1 ALA 199 H -0.37 0.22 0.20 -0.55 8.40 7.90 3sliA1 ALA 199 HA -1.86 0.12 0.37 -0.75 4.34 2.21 3sliA1 ALA 199 HB3 -0.27 0.05 0.08 -0.04 1.41 1.23 3sliA1 ALA 200 H -0.23 0.04 -0.03 -0.55 8.40 7.64 3sliA1 ALA 200 HA -0.14 0.12 0.37 -0.75 4.34 3.94 3sliA1 ALA 200 HB3 -0.10 -0.00 0.06 -0.04 1.41 1.33 3sliA1 ASN 201 H -0.19 0.02 -0.36 -0.55 8.53 7.46 3sliA1 ASN 201 HA -0.08 0.24 0.86 -0.75 4.76 5.03 3sliA1 ASN 201 HB2 -0.08 -0.05 0.01 -0.04 2.88 2.72 3sliA1 ASN 201 HB3 -0.05 0.03 0.08 -0.04 2.79 2.81 3sliA1 ASN 201 HD21 -0.05 0.00 -0.07 -0.04 7.03 6.88 3sliA1 ASN 201 HD22 -0.06 -0.04 -0.05 -0.04 7.74 7.55 3sliA1 LYS 202 H -0.32 0.24 -0.29 -0.55 8.42 7.49 3sliA1 LYS 202 HA -0.22 -0.04 0.33 -0.75 4.32 3.65 3sliA1 LYS 202 HB2 -0.01 0.03 -0.10 -0.04 1.87 1.74 3sliA1 LYS 202 HB3 0.09 0.29 0.31 -0.04 1.79 2.44 3sliA1 LYS 202 HG2 0.06 -0.10 0.11 -0.04 1.46 1.49 3sliA1 LYS 202 HG3 -0.13 0.21 0.04 -0.04 1.46 1.53 3sliA1 LYS 202 HD2 0.00 -0.04 0.08 -0.04 1.69 1.70 3sliA1 LYS 202 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 3sliA1 LYS 202 HE2 0.02 -0.04 0.07 -0.04 2.99 2.99 3sliA1 LYS 202 HE3 0.06 0.23 0.30 -0.04 2.99 3.54 3sliA1 GLN 203 H -0.06 0.37 0.05 -0.55 8.47 8.29 3sliA1 GLN 203 HA 0.07 0.29 1.05 -0.75 4.36 5.02 3sliA1 GLN 203 HB2 -0.01 0.22 -0.35 -0.04 2.15 1.96 3sliA1 GLN 203 HB3 -0.01 -0.16 -0.08 -0.04 2.02 1.73 3sliA1 GLN 203 HG2 0.01 -0.03 -0.21 -0.04 2.40 2.13 3sliA1 GLN 203 HG3 0.00 0.08 -0.00 -0.04 2.39 2.43 3sliA1 GLN 203 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 3sliA1 GLN 203 HE22 -0.01 0.03 -0.07 -0.04 7.69 7.60 3sliA1 CYS 204 H 0.06 0.69 0.42 -0.55 8.50 9.11 3sliA1 CYS 204 HA 0.10 0.33 1.10 -0.75 4.58 5.35 3sliA1 CYS 204 HB2 0.07 -0.03 0.14 -0.04 2.97 3.11 3sliA1 CYS 204 HB3 0.10 -0.01 -0.01 -0.04 2.97 3.02 3sliA1 ARG 205 H 0.08 0.51 0.38 -0.55 8.46 8.88 3sliA1 ARG 205 HA -0.08 0.31 1.05 -0.75 4.34 4.87 3sliA1 ARG 205 HB2 0.13 -0.08 0.06 -0.04 1.90 1.97 3sliA1 ARG 205 HB3 -0.34 0.03 0.02 -0.04 1.80 1.47 3sliA1 ARG 205 HG2 -0.08 0.11 0.12 -0.04 1.67 1.78 3sliA1 ARG 205 HG3 0.01 -0.06 -0.39 -0.04 1.67 1.18 3sliA1 ARG 205 HD2 0.06 -0.06 -0.09 -0.04 3.22 3.09 3sliA1 ARG 205 HD3 -0.05 -0.01 -0.05 -0.04 3.22 3.07 3sliA1 LEU 206 H -0.22 0.53 0.35 -0.55 8.37 8.49 3sliA1 LEU 206 HA 0.06 0.31 1.18 -0.75 4.35 5.14 3sliA1 LEU 206 HB2 -0.08 -0.04 0.08 -0.04 1.64 1.56 3sliA1 LEU 206 HB3 -0.05 0.06 -0.07 -0.04 1.64 1.54 3sliA1 LEU 206 HG 0.01 -0.06 -0.19 -0.04 1.64 1.36 3sliA1 LEU 206 HD13 -0.07 -0.02 -0.25 -0.04 0.93 0.55 3sliA1 LEU 206 HD23 0.02 0.04 -0.03 -0.04 0.89 0.88 3sliA1 PHE 207 H 0.23 0.60 0.47 -0.55 8.34 9.09 3sliA1 PHE 207 HA 0.01 0.27 1.17 -0.75 4.62 5.32 3sliA1 PHE 207 HB2 0.01 -0.09 -0.02 -0.04 3.15 3.01 3sliA1 PHE 207 HB3 0.00 0.05 -0.11 -0.04 3.06 2.95 3sliA1 PHE 207 HD2 -0.00 0.10 -0.35 -0.04 7.28 7.00 3sliA1 PHE 207 HE2 -0.01 -0.01 -0.15 -0.04 7.38 7.16 3sliA1 PHE 207 HZ -0.02 -0.06 -0.11 -0.04 7.32 7.09 3sliA1 ALA 208 H 0.14 0.61 0.32 -0.55 8.40 8.92 3sliA1 ALA 208 HA 0.12 0.20 0.88 -0.75 4.34 4.79 3sliA1 ALA 208 HB3 0.08 0.03 0.02 -0.04 1.41 1.50 3sliA1 ASN 209 H 0.08 0.58 0.43 -0.55 8.53 9.06 3sliA1 ASN 209 HA 0.03 0.30 0.53 -0.75 4.76 4.87 3sliA1 ASN 209 HB2 0.05 0.06 -0.05 -0.04 2.88 2.91 3sliA1 ASN 209 HB3 0.02 0.12 0.41 -0.04 2.79 3.31 3sliA1 ASN 209 HD21 0.12 -0.14 0.12 -0.04 7.03 7.09 3sliA1 ASN 209 HD22 0.11 0.11 0.07 -0.04 7.74 7.99 3sliA1 GLY 210 H 0.05 -0.09 -0.46 -0.55 8.43 7.39 3sliA1 GLY 210 HA2 0.02 0.13 0.30 -0.51 4.01 3.95 3sliA1 GLY 210 HA3 -0.00 0.15 0.54 -0.51 4.01 4.18 3sliA1 GLU 211 H 0.09 0.39 -0.09 -0.55 8.60 8.45 3sliA1 GLU 211 HA 0.07 0.13 0.98 -0.75 4.29 4.73 3sliA1 GLU 211 HB2 0.03 0.07 -0.01 -0.04 2.09 2.14 3sliA1 GLU 211 HB3 0.02 0.01 0.00 -0.04 1.99 1.98 3sliA1 GLU 211 HG2 0.01 0.10 -0.35 -0.04 2.34 2.06 3sliA1 GLU 211 HG3 0.01 0.05 -0.05 -0.04 2.34 2.30 3sliA1 LEU 212 H 0.04 0.17 0.14 -0.55 8.37 8.18 3sliA1 LEU 212 HA -0.52 0.07 0.70 -0.75 4.35 3.84 3sliA1 LEU 212 HB2 -0.04 -0.07 0.06 -0.04 1.64 1.55 3sliA1 LEU 212 HB3 -0.05 0.02 0.17 -0.04 1.64 1.74 3sliA1 LEU 212 HG -0.19 0.05 -0.33 -0.04 1.64 1.14 3sliA1 LEU 212 HD13 -0.68 0.04 -0.01 -0.04 0.93 0.24 3sliA1 LEU 212 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 3sliA1 LEU 213 H -0.26 0.62 0.43 -0.55 8.37 8.61 3sliA1 LEU 213 HA -0.06 0.20 0.78 -0.75 4.35 4.52 3sliA1 LEU 213 HB2 -0.08 -0.09 -0.01 -0.04 1.64 1.42 3sliA1 LEU 213 HB3 -0.04 0.02 -0.02 -0.04 1.64 1.57 3sliA1 LEU 213 HG -0.02 0.01 -0.05 -0.04 1.64 1.54 3sliA1 LEU 213 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.72 3sliA1 LEU 213 HD23 0.00 0.05 -0.07 -0.04 0.89 0.83 3sliA1 ALA 214 H -0.18 0.23 0.28 -0.55 8.40 8.18 3sliA1 ALA 214 HA -0.06 0.18 0.64 -0.75 4.34 4.34 3sliA1 ALA 214 HB3 -0.04 0.03 -0.09 -0.04 1.41 1.27 3sliA1 THR 215 H -0.05 0.30 0.22 -0.55 8.28 8.21 3sliA1 THR 215 HA -0.05 0.30 1.08 -0.75 4.39 4.96 3sliA1 THR 215 HB -0.04 -0.01 0.08 -0.04 4.32 4.30 3sliA1 THR 215 HG23 -0.03 0.00 -0.10 -0.04 1.22 1.06 3sliA1 LEU 216 H -0.01 0.66 0.37 -0.55 8.37 8.84 3sliA1 LEU 216 HA -0.03 0.16 0.96 -0.75 4.35 4.67 3sliA1 LEU 216 HB2 -0.01 0.02 -0.02 -0.04 1.64 1.59 3sliA1 LEU 216 HB3 0.01 -0.08 0.11 -0.04 1.64 1.64 3sliA1 LEU 216 HG -0.11 0.01 -0.29 -0.04 1.64 1.22 3sliA1 LEU 216 HD13 -0.09 0.01 0.12 -0.04 0.93 0.93 3sliA1 LEU 216 HD23 -0.04 0.01 -0.15 -0.04 0.89 0.67 3sliA1 ASP 217 H -0.05 0.20 0.19 -0.55 8.40 8.20 3sliA1 ASP 217 HA 0.00 0.31 1.08 -0.75 4.63 5.27 3sliA1 ASP 217 HB2 -0.03 -0.06 0.13 -0.04 2.71 2.71 3sliA1 ASP 217 HB3 -0.02 0.07 0.05 -0.04 2.70 2.76 3sliA1 LYS 218 H 0.03 0.68 0.23 -0.55 8.42 8.80 3sliA1 LYS 218 HA -0.09 0.08 0.79 -0.75 4.32 4.35 3sliA1 LYS 218 HB2 -0.02 -0.00 -0.14 -0.04 1.87 1.68 3sliA1 LYS 218 HB3 -0.10 0.03 -0.20 -0.04 1.79 1.48 3sliA1 LYS 218 HG2 -0.29 -0.04 -0.58 -0.04 1.46 0.51 3sliA1 LYS 218 HG3 -0.90 -0.02 -0.14 -0.04 1.46 0.36 3sliA1 LYS 218 HD2 -0.57 -0.01 0.03 -0.04 1.69 1.11 3sliA1 LYS 218 HD3 -0.27 0.08 0.16 -0.04 1.68 1.61 3sliA1 LYS 218 HE2 -0.41 0.00 0.01 -0.04 2.99 2.56 3sliA1 LYS 218 HE3 -1.43 -0.05 0.00 -0.04 2.99 1.47 3sliA1 ASP 219 H -0.00 0.12 0.11 -0.55 8.40 8.08 3sliA1 ASP 219 HA 0.03 0.14 0.53 -0.75 4.63 4.57 3sliA1 ASP 219 HB2 0.02 -0.04 0.13 -0.04 2.71 2.79 3sliA1 ASP 219 HB3 0.03 0.03 0.04 -0.04 2.70 2.75 3sliA1 ALA 220 H 0.07 0.04 -0.12 -0.55 8.40 7.84 3sliA1 ALA 220 HA 0.09 0.17 0.73 -0.75 4.34 4.57 3sliA1 ALA 220 HB3 0.11 0.01 0.09 -0.04 1.41 1.57 3sliA1 PHE 221 H 0.22 0.28 -0.07 -0.55 8.34 8.22 3sliA1 PHE 221 HA 0.09 0.01 0.44 -0.75 4.62 4.39 3sliA1 PHE 221 HB2 0.00 0.09 0.08 -0.04 3.15 3.29 3sliA1 PHE 221 HB3 0.01 -0.01 0.09 -0.04 3.06 3.11 3sliA1 PHE 221 HD2 -0.00 0.00 -0.22 -0.04 7.28 7.02 3sliA1 PHE 221 HE2 -0.06 0.16 -0.16 -0.04 7.38 7.28 3sliA1 PHE 221 HZ -0.28 -0.13 -0.29 -0.04 7.32 6.57 3sliA1 LYS 222 H -0.65 0.16 0.14 -0.55 8.42 7.52 3sliA1 LYS 222 HA -0.28 0.19 0.81 -0.75 4.32 4.29 3sliA1 LYS 222 HB2 -0.98 -0.07 -0.07 -0.04 1.87 0.72 3sliA1 LYS 222 HB3 -1.05 0.01 -0.04 -0.04 1.79 0.67 3sliA1 LYS 222 HG2 -0.32 0.16 -0.42 -0.04 1.46 0.83 3sliA1 LYS 222 HG3 -1.32 -0.03 -0.14 -0.04 1.46 -0.07 3sliA1 LYS 222 HD2 -0.32 -0.01 -0.07 -0.04 1.69 1.24 3sliA1 LYS 222 HD3 -0.18 0.16 -0.11 -0.04 1.68 1.51 3sliA1 LYS 222 HE2 -0.02 -0.03 -0.19 -0.04 2.99 2.71 3sliA1 LYS 222 HE3 -0.02 0.03 -0.08 -0.04 2.99 2.88 3sliA1 PHE 223 H -0.13 0.20 0.09 -0.55 8.34 7.95 3sliA1 PHE 223 HA -0.28 0.10 0.26 -0.75 4.62 3.95 3sliA1 PHE 223 HB2 -0.16 0.14 -0.36 -0.04 3.15 2.72 3sliA1 PHE 223 HB3 -0.04 0.09 -0.17 -0.04 3.06 2.91 3sliA1 PHE 223 HD2 -0.15 0.10 -0.21 -0.04 7.28 6.97 3sliA1 PHE 223 HE2 -0.31 0.03 -0.16 -0.04 7.38 6.91 3sliA1 PHE 223 HZ -0.36 -0.02 -0.18 -0.04 7.32 6.72 3sliA1 ILE 224 H -1.19 0.17 0.04 -0.55 8.25 6.72 3sliA1 ILE 224 HA -0.22 0.00 0.30 -0.75 4.18 3.51 3sliA1 ILE 224 HB -0.22 0.07 0.09 -0.04 1.89 1.79 3sliA1 ILE 224 HG12 -0.42 -0.02 0.01 -0.04 1.49 1.02 3sliA1 ILE 224 HG13 -1.70 -0.09 0.04 -0.04 1.21 -0.59 3sliA1 ILE 224 HG23 -0.05 0.07 -0.14 -0.04 0.93 0.77 3sliA1 ILE 224 HD13 -0.18 -0.00 -0.01 -0.04 0.88 0.65 3sliA1 SER 225 H 0.04 0.45 -0.32 -0.55 8.46 8.09 3sliA1 SER 225 HA 0.04 0.10 0.26 -0.75 4.49 4.13 3sliA1 SER 225 HB2 0.07 -0.03 -0.00 -0.04 3.95 3.94 3sliA1 SER 225 HB3 0.09 0.25 -0.25 -0.04 3.93 3.97 3sliA1 ASP 226 H 0.03 0.45 -0.49 -0.55 8.40 7.84 3sliA1 ASP 226 HA 0.09 0.15 0.67 -0.75 4.63 4.78 3sliA1 ASP 226 HB2 0.02 0.06 0.02 -0.04 2.71 2.76 3sliA1 ASP 226 HB3 0.26 -0.02 0.07 -0.04 2.70 2.97 3sliA1 ILE 227 H 0.06 0.48 -0.19 -0.55 8.25 8.05 3sliA1 ILE 227 HA -0.01 0.04 0.67 -0.75 4.18 4.13 3sliA1 ILE 227 HB 0.02 0.11 0.05 -0.04 1.89 2.02 3sliA1 ILE 227 HG12 0.11 0.11 -0.15 -0.04 1.49 1.51 3sliA1 ILE 227 HG13 0.11 0.02 -0.14 -0.04 1.21 1.16 3sliA1 ILE 227 HG23 -0.02 -0.02 -0.21 -0.04 0.93 0.64 3sliA1 ILE 227 HD13 0.07 -0.05 -0.17 -0.04 0.88 0.69 3sliA1 THR 228 H -0.07 0.11 0.15 -0.55 8.28 7.93 3sliA1 THR 228 HA -0.01 0.13 0.64 -0.75 4.39 4.39 3sliA1 THR 228 HB -0.06 -0.03 0.15 -0.04 4.32 4.33 3sliA1 THR 228 HG23 -0.02 -0.00 -0.07 -0.04 1.22 1.08 3sliA1 GLY 229 H -0.01 0.19 0.17 -0.55 8.43 8.24 3sliA1 GLY 229 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 3sliA1 GLY 229 HA3 -0.02 0.02 0.38 -0.51 4.01 3.88 3sliA1 VAL 230 H -0.00 0.20 -0.12 -0.55 8.24 7.77 3sliA1 VAL 230 HA -0.00 -0.02 -0.03 -0.75 4.13 3.32 3sliA1 VAL 230 HB 0.00 0.10 0.11 -0.04 2.12 2.29 3sliA1 VAL 230 HG13 0.00 -0.04 -0.03 -0.04 0.97 0.87 3sliA1 VAL 230 HG23 0.00 0.02 -0.12 -0.04 0.95 0.82 3sliA1 ASP 231 H -0.01 0.55 0.46 -0.55 8.40 8.86 3sliA1 ASP 231 HA -0.01 0.19 0.79 -0.75 4.63 4.84 3sliA1 ASP 231 HB2 -0.02 -0.03 0.20 -0.04 2.71 2.82 3sliA1 ASP 231 HB3 -0.01 0.14 -0.09 -0.04 2.70 2.69 3sliA1 ASN 232 H -0.01 0.28 0.30 -0.55 8.53 8.55 3sliA1 ASN 232 HA -0.02 0.10 0.54 -0.75 4.76 4.63 3sliA1 ASN 232 HB2 -0.03 -0.03 0.04 -0.04 2.88 2.82 3sliA1 ASN 232 HB3 -0.03 0.11 -0.29 -0.04 2.79 2.54 3sliA1 ASN 232 HD21 -0.03 0.02 -0.34 -0.04 7.03 6.63 3sliA1 ASN 232 HD22 -0.03 -0.09 -0.16 -0.04 7.74 7.43 3sliA1 VAL 233 H -0.02 0.21 0.13 -0.55 8.24 8.02 3sliA1 VAL 233 HA -0.12 0.29 0.93 -0.75 4.13 4.47 3sliA1 VAL 233 HB 0.04 -0.11 -0.03 -0.04 2.12 1.98 3sliA1 VAL 233 HG13 0.09 0.01 -0.09 -0.04 0.97 0.94 3sliA1 VAL 233 HG23 0.04 0.01 -0.16 -0.04 0.95 0.80 3sliA1 THR 234 H -0.21 0.82 0.32 -0.55 8.28 8.65 3sliA1 THR 234 HA 0.02 0.19 1.12 -0.75 4.39 4.97 3sliA1 THR 234 HB -0.07 0.05 -0.11 -0.04 4.32 4.15 3sliA1 THR 234 HG23 0.01 0.01 -0.29 -0.04 1.22 0.91 3sliA1 LEU 235 H 0.13 0.66 0.34 -0.55 8.37 8.96 3sliA1 LEU 235 HA 0.09 0.23 0.89 -0.75 4.35 4.81 3sliA1 LEU 235 HB2 0.22 0.04 0.09 -0.04 1.64 1.94 3sliA1 LEU 235 HB3 0.13 -0.01 -0.07 -0.04 1.64 1.65 3sliA1 LEU 235 HG 0.04 0.05 0.01 -0.04 1.64 1.70 3sliA1 LEU 235 HD13 0.27 0.01 -0.04 -0.04 0.93 1.13 3sliA1 LEU 235 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.72 3sliA1 GLY 236 H -0.05 0.53 -0.01 -0.55 8.43 8.36 3sliA1 GLY 236 HA2 -0.01 0.17 0.33 -0.51 4.01 3.99 3sliA1 GLY 236 HA3 0.19 -0.03 0.31 -0.51 4.01 3.97 3sliA1 GLY 237 H 0.03 0.20 -0.44 -0.55 8.43 7.67 3sliA1 GLY 237 HA2 0.08 0.24 0.20 -0.51 4.01 4.02 3sliA1 GLY 237 HA3 0.03 0.05 0.19 -0.51 4.01 3.76 3sliA1 THR 238 H -0.09 0.67 0.03 -0.55 8.28 8.34 3sliA1 THR 238 HA -0.14 0.10 0.64 -0.75 4.39 4.23 3sliA1 THR 238 HB -0.31 -0.04 -0.14 -0.04 4.32 3.80 3sliA1 THR 238 HG23 -0.68 0.01 -0.37 -0.04 1.22 0.14 3sliA1 LYS 239 H -0.12 0.10 -0.15 -0.55 8.42 7.70 3sliA1 LYS 239 HA -0.10 0.35 0.56 -0.75 4.32 4.37 3sliA1 LYS 239 HB2 -0.06 -0.05 -0.08 -0.04 1.87 1.64 3sliA1 LYS 239 HB3 -0.06 -0.03 -0.15 -0.04 1.79 1.51 3sliA1 LYS 239 HG2 -0.06 0.09 -0.30 -0.04 1.46 1.15 3sliA1 LYS 239 HG3 -0.06 -0.05 -0.25 -0.04 1.46 1.06 3sliA1 LYS 239 HD2 -0.04 -0.06 -0.16 -0.04 1.69 1.39 3sliA1 LYS 239 HD3 -0.04 0.02 -0.16 -0.04 1.68 1.46 3sliA1 LYS 239 HE2 -0.03 0.09 -0.19 -0.04 2.99 2.81 3sliA1 LYS 239 HE3 -0.03 -0.04 -0.19 -0.04 2.99 2.68 3sliA1 ARG 240 H -0.12 0.73 0.22 -0.55 8.46 8.74 3sliA1 ARG 240 HA -0.06 0.19 0.71 -0.75 4.34 4.43 3sliA1 ARG 240 HB2 -0.16 -0.02 0.05 -0.04 1.90 1.73 3sliA1 ARG 240 HB3 -0.09 -0.05 0.00 -0.04 1.80 1.62 3sliA1 ARG 240 HG2 -0.17 0.15 -0.28 -0.04 1.67 1.33 3sliA1 ARG 240 HG3 -0.31 0.07 -0.50 -0.04 1.67 0.89 3sliA1 ARG 240 HD2 -0.57 -0.06 -0.16 -0.04 3.22 2.39 3sliA1 ARG 240 HD3 -0.34 -0.07 -0.09 -0.04 3.22 2.68 3sliA1 GLN 241 H -0.04 0.26 -0.17 -0.55 8.47 7.98 3sliA1 GLN 241 HA -0.03 0.05 0.01 -0.75 4.36 3.64 3sliA1 GLN 241 HB2 -0.05 0.13 -0.10 -0.04 2.15 2.09 3sliA1 GLN 241 HB3 -0.03 -0.01 0.13 -0.04 2.02 2.06 3sliA1 GLN 241 HG2 -0.03 0.01 0.01 -0.04 2.40 2.35 3sliA1 GLN 241 HG3 -0.04 -0.01 -0.15 -0.04 2.39 2.15 3sliA1 GLN 241 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.93 3sliA1 GLN 241 HE22 -0.04 0.06 -0.07 -0.04 7.69 7.60 3sliA1 GLY 242 H -0.04 0.33 -0.18 -0.55 8.43 7.99 3sliA1 GLY 242 HA2 -0.04 -0.04 0.20 -0.51 4.01 3.63 3sliA1 GLY 242 HA3 -0.03 0.04 0.36 -0.51 4.01 3.87 3sliA1 LYS 243 H -0.07 0.41 -0.46 -0.55 8.42 7.75 3sliA1 LYS 243 HA -0.05 0.19 0.87 -0.75 4.32 4.57 3sliA1 LYS 243 HB2 -0.08 0.06 -0.06 -0.04 1.87 1.75 3sliA1 LYS 243 HB3 -0.07 -0.00 -0.07 -0.04 1.79 1.61 3sliA1 LYS 243 HG2 -0.05 0.15 -0.21 -0.04 1.46 1.32 3sliA1 LYS 243 HG3 -0.05 -0.06 -0.06 -0.04 1.46 1.25 3sliA1 LYS 243 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 3sliA1 LYS 243 HD3 -0.04 0.10 -0.08 -0.04 1.68 1.62 3sliA1 LYS 243 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 3sliA1 LYS 243 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 3sliA1 ILE 244 H -0.05 0.22 0.06 -0.55 8.25 7.93 3sliA1 ILE 244 HA -0.08 0.05 0.44 -0.75 4.18 3.83 3sliA1 ILE 244 HB -0.03 0.10 0.12 -0.04 1.89 2.04 3sliA1 ILE 244 HG12 -0.03 -0.07 -0.13 -0.04 1.49 1.22 3sliA1 ILE 244 HG13 -0.00 0.21 -0.24 -0.04 1.21 1.13 3sliA1 ILE 244 HG23 -0.00 -0.06 -0.36 -0.04 0.93 0.46 3sliA1 ILE 244 HD13 -0.02 -0.03 -0.33 -0.04 0.88 0.45 3sliA1 ALA 245 H -0.20 0.72 0.23 -0.55 8.40 8.61 3sliA1 ALA 245 HA -0.23 0.14 0.76 -0.75 4.34 4.26 3sliA1 ALA 245 HB3 -0.61 0.01 0.01 -0.04 1.41 0.77 3sliA1 TYR 246 H -0.24 0.11 0.08 -0.55 8.29 7.69 3sliA1 TYR 246 HA -0.03 0.16 0.25 -0.75 4.56 4.18 3sliA1 TYR 246 HB2 -0.07 0.01 -0.07 -0.04 3.06 2.89 3sliA1 TYR 246 HB3 0.00 -0.07 -0.25 -0.04 2.98 2.62 3sliA1 TYR 246 HD2 -0.31 0.01 -0.17 -0.04 7.15 6.65 3sliA1 TYR 246 HE2 -0.35 0.03 -0.15 -0.04 6.85 6.34 3sliA1 PRO 247 HA 0.09 0.17 0.40 -0.51 4.44 4.59 3sliA1 PRO 247 HB2 0.03 -0.06 0.04 -0.04 2.28 2.25 3sliA1 PRO 247 HB3 0.03 -0.03 0.08 -0.04 2.02 2.05 3sliA1 PRO 247 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 3sliA1 PRO 247 HG3 -0.02 0.27 -0.11 -0.04 2.03 2.13 3sliA1 PRO 247 HD2 0.05 0.07 0.10 -0.04 3.68 3.86 3sliA1 PRO 247 HD3 0.01 -0.11 0.10 -0.04 3.65 3.60 3sliA1 PHE 248 H 0.24 0.65 0.27 -0.55 8.34 8.95 3sliA1 PHE 248 HA 0.03 0.06 0.57 -0.75 4.62 4.53 3sliA1 PHE 248 HB2 0.02 0.11 -0.14 -0.04 3.15 3.10 3sliA1 PHE 248 HB3 0.04 0.01 0.12 -0.04 3.06 3.19 3sliA1 PHE 248 HD2 0.00 0.01 -0.24 -0.04 7.28 7.01 3sliA1 PHE 248 HE2 0.06 -0.02 -0.37 -0.04 7.38 7.01 3sliA1 PHE 248 HZ 0.13 0.02 -0.26 -0.04 7.32 7.17 3sliA1 GLY 249 H -0.98 0.26 0.13 -0.55 8.43 7.30 3sliA1 GLY 249 HA2 -0.25 0.28 0.59 -0.51 4.01 4.12 3sliA1 GLY 249 HA3 -0.27 -0.04 0.32 -0.51 4.01 3.52 3sliA1 GLY 250 H -0.20 0.67 0.28 -0.55 8.43 8.64 3sliA1 GLY 250 HA2 -0.14 0.02 0.33 -0.51 4.01 3.70 3sliA1 GLY 250 HA3 -0.33 0.29 1.13 -0.51 4.01 4.59 3sliA1 THR 251 H 0.17 0.65 0.36 -0.55 8.28 8.92 3sliA1 THR 251 HA 0.20 0.26 1.09 -0.75 4.39 5.19 3sliA1 THR 251 HB 0.07 -0.03 0.04 -0.04 4.32 4.37 3sliA1 THR 251 HG23 0.25 -0.01 -0.44 -0.04 1.22 0.97 3sliA1 ILE 252 H 0.16 0.83 0.22 -0.55 8.25 8.90 3sliA1 ILE 252 HA 0.18 0.15 0.94 -0.75 4.18 4.70 3sliA1 ILE 252 HB 0.02 -0.05 0.15 -0.04 1.89 1.98 3sliA1 ILE 252 HG12 0.04 -0.00 -0.11 -0.04 1.49 1.38 3sliA1 ILE 252 HG13 -0.04 -0.01 -0.04 -0.04 1.21 1.08 3sliA1 ILE 252 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.77 3sliA1 ILE 252 HD13 -0.29 0.01 -0.05 -0.04 0.88 0.51 3sliA1 GLY 253 H 0.40 0.39 0.09 -0.55 8.43 8.76 3sliA1 GLY 253 HA2 0.16 -0.01 0.48 -0.51 4.01 4.13 3sliA1 GLY 253 HA3 0.13 0.05 0.28 -0.51 4.01 3.95 3sliA1 ASP 254 H 0.10 0.41 0.17 -0.55 8.40 8.54 3sliA1 ASP 254 HA 0.02 0.24 0.76 -0.75 4.63 4.89 3sliA1 ASP 254 HB2 -0.01 0.05 -0.30 -0.04 2.71 2.41 3sliA1 ASP 254 HB3 0.01 -0.07 -0.02 -0.04 2.70 2.59 3sliA1 ILE 255 H 0.00 0.60 0.37 -0.55 8.25 8.68 3sliA1 ILE 255 HA -0.00 0.32 0.88 -0.75 4.18 4.62 3sliA1 ILE 255 HB 0.01 0.03 -0.03 -0.04 1.89 1.86 3sliA1 ILE 255 HG12 -0.13 -0.01 -0.29 -0.04 1.49 1.02 3sliA1 ILE 255 HG13 -0.12 0.07 -0.00 -0.04 1.21 1.11 3sliA1 ILE 255 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 3sliA1 ILE 255 HD13 -0.24 -0.01 -0.13 -0.04 0.88 0.46 3sliA1 LYS 256 H -0.02 0.64 0.36 -0.55 8.42 8.85 3sliA1 LYS 256 HA -0.11 0.23 1.00 -0.75 4.32 4.69 3sliA1 LYS 256 HB2 0.09 -0.00 0.15 -0.04 1.87 2.06 3sliA1 LYS 256 HB3 -0.23 -0.03 0.02 -0.04 1.79 1.52 3sliA1 LYS 256 HG2 -0.09 0.02 0.09 -0.04 1.46 1.44 3sliA1 LYS 256 HG3 -0.01 -0.02 -0.25 -0.04 1.46 1.14 3sliA1 LYS 256 HD2 0.08 0.01 -0.06 -0.04 1.69 1.68 3sliA1 LYS 256 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 3sliA1 LYS 256 HE2 0.03 0.00 -0.04 -0.04 2.99 2.95 3sliA1 LYS 256 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.91 3sliA1 VAL 257 H -0.16 0.64 0.36 -0.55 8.24 8.53 3sliA1 VAL 257 HA -0.01 0.29 1.16 -0.75 4.13 4.81 3sliA1 VAL 257 HB -0.01 -0.13 0.20 -0.04 2.12 2.14 3sliA1 VAL 257 HG13 0.08 0.02 -0.07 -0.04 0.97 0.96 3sliA1 VAL 257 HG23 -0.20 0.00 -0.14 -0.04 0.95 0.57 3sliA1 TYR 258 H 0.24 0.81 0.42 -0.55 8.29 9.21 3sliA1 TYR 258 HA -0.00 0.22 0.87 -0.75 4.56 4.90 3sliA1 TYR 258 HB2 -0.02 0.06 0.17 -0.04 3.06 3.23 3sliA1 TYR 258 HB3 -0.02 -0.16 0.03 -0.04 2.98 2.79 3sliA1 TYR 258 HD2 -0.03 0.04 -0.13 -0.04 7.15 6.99 3sliA1 TYR 258 HE2 -0.03 0.03 -0.09 -0.04 6.85 6.71 3sliA1 SER 259 H 0.08 0.49 0.31 -0.55 8.46 8.80 3sliA1 SER 259 HA 0.09 0.17 0.64 -0.75 4.49 4.64 3sliA1 SER 259 HB2 0.03 0.00 0.07 -0.04 3.95 4.02 3sliA1 SER 259 HB3 0.03 0.06 0.10 -0.04 3.93 4.07 3sliA1 ASN 260 H 0.10 -0.06 -0.03 -0.55 8.53 7.99 3sliA1 ASN 260 HA -0.01 0.20 0.72 -0.75 4.76 4.91 3sliA1 ASN 260 HB2 -0.03 0.06 -0.03 -0.04 2.88 2.84 3sliA1 ASN 260 HB3 0.01 0.03 0.04 -0.04 2.79 2.82 3sliA1 ASN 260 HD21 -0.03 -0.01 -0.13 -0.04 7.03 6.82 3sliA1 ASN 260 HD22 -0.06 0.08 -0.26 -0.04 7.74 7.46 3sliA1 ALA 261 H -0.06 0.15 0.07 -0.55 8.40 8.02 3sliA1 ALA 261 HA -0.08 0.15 0.59 -0.75 4.34 4.25 3sliA1 ALA 261 HB3 -0.08 0.02 0.05 -0.04 1.41 1.36 3sliA1 LEU 262 H -0.16 0.16 0.02 -0.55 8.37 7.85 3sliA1 LEU 262 HA -0.16 0.05 0.39 -0.75 4.35 3.88 3sliA1 LEU 262 HB2 -0.25 0.02 -0.05 -0.04 1.64 1.32 3sliA1 LEU 262 HB3 -0.24 -0.04 0.01 -0.04 1.64 1.33 3sliA1 LEU 262 HG -0.52 0.04 -0.06 -0.04 1.64 1.07 3sliA1 LEU 262 HD13 -0.73 0.01 -0.11 -0.04 0.93 0.06 3sliA1 LEU 262 HD23 -0.39 -0.01 -0.12 -0.04 0.89 0.33 3sliA1 SER 263 H -0.12 0.07 0.11 -0.55 8.46 7.97 3sliA1 SER 263 HA -0.06 0.22 0.53 -0.75 4.49 4.43 3sliA1 SER 263 HB2 -0.05 0.00 0.12 -0.04 3.95 3.98 3sliA1 SER 263 HB3 -0.06 0.13 0.10 -0.04 3.93 4.06 3sliA1 ASP 264 H -0.01 0.22 0.12 -0.55 8.40 8.19 3sliA1 ASP 264 HA -0.10 0.12 0.26 -0.75 4.63 4.15 3sliA1 ASP 264 HB2 0.06 -0.01 0.09 -0.04 2.71 2.81 3sliA1 ASP 264 HB3 0.22 0.07 -0.00 -0.04 2.70 2.95 3sliA1 GLU 265 H -0.04 0.06 -0.23 -0.55 8.60 7.84 3sliA1 GLU 265 HA -0.03 0.14 0.29 -0.75 4.29 3.94 3sliA1 GLU 265 HB2 -0.05 -0.08 0.03 -0.04 2.09 1.95 3sliA1 GLU 265 HB3 -0.04 0.09 -0.03 -0.04 1.99 1.97 3sliA1 GLU 265 HG2 -0.02 0.07 0.00 -0.04 2.34 2.35 3sliA1 GLU 265 HG3 -0.01 0.09 -0.00 -0.04 2.34 2.37 3sliA1 GLU 266 H -0.11 0.05 -0.27 -0.55 8.60 7.72 3sliA1 GLU 266 HA -0.10 0.10 0.34 -0.75 4.29 3.87 3sliA1 GLU 266 HB2 -0.18 0.08 0.01 -0.04 2.09 1.96 3sliA1 GLU 266 HB3 -0.15 0.04 -0.04 -0.04 1.99 1.80 3sliA1 GLU 266 HG2 -0.09 0.08 0.00 -0.04 2.34 2.29 3sliA1 GLU 266 HG3 -0.10 -0.09 0.04 -0.04 2.34 2.15 3sliA1 LEU 267 H -0.30 0.39 -0.41 -0.55 8.37 7.51 3sliA1 LEU 267 HA -0.29 0.04 0.44 -0.75 4.35 3.79 3sliA1 LEU 267 HB2 -1.21 0.08 -0.05 -0.04 1.64 0.42 3sliA1 LEU 267 HB3 -1.07 -0.02 -0.14 -0.04 1.64 0.38 3sliA1 LEU 267 HG -0.36 0.06 -0.23 -0.04 1.64 1.06 3sliA1 LEU 267 HD13 -0.35 -0.01 -0.25 -0.04 0.93 0.28 3sliA1 LEU 267 HD23 -0.25 -0.01 -0.17 -0.04 0.89 0.42 3sliA1 ILE 268 H -0.21 0.62 -0.10 -0.55 8.25 8.01 3sliA1 ILE 268 HA 0.02 -0.01 0.18 -0.75 4.18 3.61 3sliA1 ILE 268 HB -0.03 0.03 0.11 -0.04 1.89 1.96 3sliA1 ILE 268 HG12 0.08 0.16 -0.05 -0.04 1.49 1.64 3sliA1 ILE 268 HG13 0.07 -0.05 -0.10 -0.04 1.21 1.09 3sliA1 ILE 268 HG23 0.01 0.08 -0.14 -0.04 0.93 0.84 3sliA1 ILE 268 HD13 0.22 0.03 -0.20 -0.04 0.88 0.88 3sliA1 GLN 269 H -0.09 0.46 -0.23 -0.55 8.47 8.07 3sliA1 GLN 269 HA -0.04 0.07 0.32 -0.75 4.36 3.95 3sliA1 GLN 269 HB2 -0.05 0.03 0.08 -0.04 2.15 2.16 3sliA1 GLN 269 HB3 -0.07 0.05 0.12 -0.04 2.02 2.08 3sliA1 GLN 269 HG2 -0.05 -0.06 -0.06 -0.04 2.40 2.19 3sliA1 GLN 269 HG3 -0.05 0.02 -0.22 -0.04 2.39 2.10 3sliA1 GLN 269 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.86 3sliA1 GLN 269 HE22 -0.03 -0.00 -0.08 -0.04 7.69 7.54 3sliA1 ALA 270 H -0.10 0.58 -0.14 -0.55 8.40 8.20 3sliA1 ALA 270 HA -0.05 0.02 0.32 -0.75 4.34 3.88 3sliA1 ALA 270 HB3 -0.08 -0.02 0.03 -0.04 1.41 1.30 3sliA1 THR 271 H -0.06 0.65 -0.22 -0.55 8.28 8.10 3sliA1 THR 271 HA 0.01 0.06 0.52 -0.75 4.39 4.22 3sliA1 THR 271 HB 0.06 0.05 0.06 -0.04 4.32 4.45 3sliA1 THR 271 HG23 0.02 -0.01 -0.30 -0.04 1.22 0.90 3sliA1 GLY 272 H -0.03 0.46 -0.35 -0.55 8.43 7.96 3sliA1 GLY 272 HA2 -0.02 0.08 -0.02 -0.51 4.01 3.54 3sliA1 GLY 272 HA3 -0.03 0.08 0.27 -0.51 4.01 3.83 3sliA1 VAL 273 H -0.03 0.19 -0.81 -0.55 8.24 7.04 3sliA1 VAL 273 HA -0.05 0.05 0.38 -0.75 4.13 3.76 3sliA1 VAL 273 HB -0.03 0.09 0.04 -0.04 2.12 2.18 3sliA1 VAL 273 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.75 3sliA1 VAL 273 HG23 -0.04 -0.03 0.05 -0.04 0.95 0.89 3sliA1 THR 274 H -0.04 0.33 -0.33 -0.55 8.28 7.70 3sliA1 THR 274 HA -0.18 0.16 0.92 -0.75 4.39 4.53 3sliA1 THR 274 HB 0.09 0.15 0.07 -0.04 4.32 4.59 3sliA1 THR 274 HG23 0.05 -0.04 -0.19 -0.04 1.22 0.99 3sliA1 THR 275 H -0.48 0.28 0.16 -0.55 8.28 7.70 3sliA1 THR 275 HA -0.17 0.15 0.70 -0.75 4.39 4.32 3sliA1 THR 275 HB -0.12 0.06 0.08 -0.04 4.32 4.30 3sliA1 THR 275 HG23 -0.08 0.05 -0.14 -0.04 1.22 1.01 3sliA1 TYR 276 H -0.06 0.30 0.15 -0.55 8.29 8.13 3sliA1 TYR 276 HA -0.33 0.08 0.86 -0.75 4.56 4.41 3sliA1 TYR 276 HB2 -0.28 0.01 0.03 -0.04 3.06 2.78 3sliA1 TYR 276 HB3 -1.11 -0.04 0.03 -0.04 2.98 1.82 3sliA1 TYR 276 HD2 -0.37 -0.01 -0.08 -0.04 7.15 6.65 3sliA1 TYR 276 HE2 0.00 0.04 -0.05 -0.04 6.85 6.80 3sliA1 GLY 277 H -0.09 0.04 0.13 -0.55 8.43 7.96 3sliA1 GLY 277 HA2 0.07 0.03 0.45 -0.51 4.01 4.05 3sliA1 GLY 277 HA3 0.07 0.07 0.47 -0.51 4.01 4.11 3sliA1 GLU 278 H 0.12 0.45 0.36 -0.55 8.60 8.99 3sliA1 GLU 278 HA 0.02 0.23 0.84 -0.75 4.29 4.63 3sliA1 GLU 278 HB2 0.09 0.05 0.14 -0.04 2.09 2.33 3sliA1 GLU 278 HB3 0.09 0.01 -0.07 -0.04 1.99 1.99 3sliA1 GLU 278 HG2 0.33 0.02 0.06 -0.04 2.34 2.72 3sliA1 GLU 278 HG3 0.36 -0.02 -0.16 -0.04 2.34 2.48 3sliA1 ASN 279 H -0.02 0.15 0.14 -0.55 8.53 8.25 3sliA1 ASN 279 HA -0.06 0.25 0.86 -0.75 4.76 5.05 3sliA1 ASN 279 HB2 -0.05 -0.04 -0.07 -0.04 2.88 2.68 3sliA1 ASN 279 HB3 0.01 0.18 -0.13 -0.04 2.79 2.82 3sliA1 ASN 279 HD21 -0.04 0.07 -0.02 -0.04 7.03 7.00 3sliA1 ASN 279 HD22 -0.13 -0.04 -0.04 -0.04 7.74 7.49 3sliA1 ILE 280 H -0.30 0.14 0.07 -0.55 8.25 7.62 3sliA1 ILE 280 HA -0.66 0.15 0.66 -0.75 4.18 3.57 3sliA1 ILE 280 HB -0.89 -0.07 0.04 -0.04 1.89 0.92 3sliA1 ILE 280 HG12 -2.27 0.03 -0.20 -0.04 1.49 -0.98 3sliA1 ILE 280 HG13 -0.79 0.03 -0.27 -0.04 1.21 0.13 3sliA1 ILE 280 HG23 -1.58 -0.01 -0.25 -0.04 0.93 -0.95 3sliA1 ILE 280 HD13 -1.59 -0.01 -0.18 -0.04 0.88 -0.94 3sliA1 PHE 281 H -0.45 0.07 0.10 -0.55 8.34 7.51 3sliA1 PHE 281 HA -0.44 0.14 0.60 -0.75 4.62 4.16 3sliA1 PHE 281 HB2 -1.28 -0.01 -0.06 -0.04 3.15 1.77 3sliA1 PHE 281 HB3 -1.72 0.00 -0.05 -0.04 3.06 1.26 3sliA1 PHE 281 HD2 -0.34 -0.00 -0.13 -0.04 7.28 6.76 3sliA1 PHE 281 HE2 -0.17 0.05 -0.40 -0.04 7.38 6.82 3sliA1 PHE 281 HZ -0.17 0.09 -0.52 -0.04 7.32 6.68 3sliA1 TYR 282 H -0.39 0.21 0.13 -0.55 8.29 7.68 3sliA1 TYR 282 HA 0.04 0.06 0.49 -0.75 4.56 4.39 3sliA1 TYR 282 HB2 -0.00 0.05 0.03 -0.04 3.06 3.10 3sliA1 TYR 282 HB3 -0.06 0.12 -0.24 -0.04 2.98 2.75 3sliA1 TYR 282 HD2 -0.04 0.21 -0.46 -0.04 7.15 6.82 3sliA1 TYR 282 HE2 -0.01 0.06 -0.18 -0.04 6.85 6.67 3sliA1 ALA 283 H 0.21 0.14 0.13 -0.55 8.40 8.33 3sliA1 ALA 283 HA 0.04 0.22 0.52 -0.75 4.34 4.36 3sliA1 ALA 283 HB3 -0.03 0.05 0.19 -0.04 1.41 1.59 3sliA1 GLY 284 H 0.00 0.16 0.20 -0.55 8.43 8.24 3sliA1 GLY 284 HA2 0.05 -0.02 0.31 -0.51 4.01 3.84 3sliA1 GLY 284 HA3 0.15 0.21 0.85 -0.51 4.01 4.71 3sliA1 ASP 285 H -0.35 0.48 0.06 -0.55 8.40 8.04 3sliA1 ASP 285 HA -0.20 0.16 0.58 -0.75 4.63 4.42 3sliA1 ASP 285 HB2 -0.31 -0.02 0.22 -0.04 2.71 2.55 3sliA1 ASP 285 HB3 -1.51 0.09 0.11 -0.04 2.70 1.35 3sliA1 VAL 286 H -0.03 0.18 0.17 -0.55 8.24 8.01 3sliA1 VAL 286 HA 0.03 0.14 0.30 -0.75 4.13 3.84 3sliA1 VAL 286 HB 0.05 0.03 0.13 -0.04 2.12 2.30 3sliA1 VAL 286 HG13 0.04 -0.00 0.06 -0.04 0.97 1.03 3sliA1 VAL 286 HG23 0.05 0.02 0.05 -0.04 0.95 1.03 3sliA1 THR 287 H 0.05 0.02 -0.51 -0.55 8.28 7.29 3sliA1 THR 287 HA 0.13 0.14 0.31 -0.75 4.39 4.21 3sliA1 THR 287 HB 0.13 0.03 -0.05 -0.04 4.32 4.40 3sliA1 THR 287 HG23 0.17 0.01 -0.10 -0.04 1.22 1.25 3sliA1 GLU 288 H 0.07 0.38 -0.24 -0.55 8.60 8.26 3sliA1 GLU 288 HA 0.07 0.03 0.15 -0.75 4.29 3.79 3sliA1 GLU 288 HB2 0.20 0.24 -0.10 -0.04 2.09 2.39 3sliA1 GLU 288 HB3 0.13 -0.14 -0.02 -0.04 1.99 1.92 3sliA1 GLU 288 HG2 0.06 -0.04 -0.08 -0.04 2.34 2.24 3sliA1 GLU 288 HG3 0.08 0.14 -0.40 -0.04 2.34 2.12 3sliA1 SER 289 H -0.03 0.02 -0.36 -0.55 8.46 7.55 3sliA1 SER 289 HA -0.25 0.27 0.80 -0.75 4.49 4.56 3sliA1 SER 289 HB2 -1.40 0.07 -0.21 -0.04 3.95 2.37 3sliA1 SER 289 HB3 -0.79 -0.06 -0.11 -0.04 3.93 2.93 3sliA1 ASN 290 H -0.25 0.29 0.21 -0.55 8.53 8.22 3sliA1 ASN 290 HA -0.29 0.01 0.67 -0.75 4.76 4.40 3sliA1 ASN 290 HB2 -0.44 0.13 0.24 -0.04 2.88 2.77 3sliA1 ASN 290 HB3 -1.10 0.02 0.06 -0.04 2.79 1.72 3sliA1 ASN 290 HD21 -0.02 -0.01 -0.28 -0.04 7.03 6.68 3sliA1 ASN 290 HD22 -0.02 0.24 -0.39 -0.04 7.74 7.53 3sliA1 TYR 291 H -0.54 0.18 -0.08 -0.55 8.29 7.30 3sliA1 TYR 291 HA -0.21 0.13 0.97 -0.75 4.56 4.69 3sliA1 TYR 291 HB2 -0.30 0.37 -0.05 -0.04 3.06 3.03 3sliA1 TYR 291 HB3 -0.19 -0.01 -0.05 -0.04 2.98 2.69 3sliA1 TYR 291 HD2 -0.14 0.26 -0.12 -0.04 7.15 7.11 3sliA1 TYR 291 HE2 0.05 0.21 -0.13 -0.04 6.85 6.94 3sliA1 PHE 292 H 0.05 0.28 0.22 -0.55 8.34 8.33 3sliA1 PHE 292 HA -0.12 0.28 0.87 -0.75 4.62 4.90 3sliA1 PHE 292 HB2 -0.04 -0.10 -0.03 -0.04 3.15 2.94 3sliA1 PHE 292 HB3 -0.11 0.06 0.01 -0.04 3.06 2.98 3sliA1 PHE 292 HD2 -0.20 0.05 -0.22 -0.04 7.28 6.87 3sliA1 PHE 292 HE2 -0.18 -0.03 -0.35 -0.04 7.38 6.78 3sliA1 PHE 292 HZ -0.13 -0.06 -0.14 -0.04 7.32 6.95 3sliA1 ARG 293 H 0.06 0.56 0.31 -0.55 8.46 8.83 3sliA1 ARG 293 HA 0.08 0.08 0.50 -0.75 4.34 4.25 3sliA1 ARG 293 HB2 -0.03 0.00 -0.11 -0.04 1.90 1.72 3sliA1 ARG 293 HB3 -0.06 -0.04 0.09 -0.04 1.80 1.75 3sliA1 ARG 293 HG2 0.09 0.27 0.18 -0.04 1.67 2.16 3sliA1 ARG 293 HG3 -0.00 0.08 -0.05 -0.04 1.67 1.66 3sliA1 ARG 293 HD2 -0.06 -0.16 0.16 -0.04 3.22 3.11 3sliA1 ARG 293 HD3 0.21 -0.01 0.09 -0.04 3.22 3.47 3sliA1 ILE 294 H -0.01 0.11 0.15 -0.55 8.25 7.95 3sliA1 ILE 294 HA 0.19 0.07 0.39 -0.75 4.18 4.07 3sliA1 ILE 294 HB 0.06 -0.04 0.27 -0.04 1.89 2.13 3sliA1 ILE 294 HG12 -0.03 -0.08 -0.38 -0.04 1.49 0.96 3sliA1 ILE 294 HG13 0.01 -0.04 0.02 -0.04 1.21 1.15 3sliA1 ILE 294 HG23 0.21 0.02 0.04 -0.04 0.93 1.17 3sliA1 ILE 294 HD13 -0.24 0.02 0.08 -0.04 0.88 0.70 3sliA1 PRO 295 HA 0.10 0.22 0.58 -0.51 4.44 4.83 3sliA1 PRO 295 HB2 0.14 0.08 -0.23 -0.04 2.28 2.23 3sliA1 PRO 295 HB3 0.11 -0.05 -0.19 -0.04 2.02 1.85 3sliA1 PRO 295 HG2 0.18 0.05 -0.22 -0.04 2.03 1.99 3sliA1 PRO 295 HG3 0.16 0.07 -0.25 -0.04 2.03 1.98 3sliA1 PRO 295 HD2 0.25 -0.01 0.06 -0.04 3.68 3.95 3sliA1 PRO 295 HD3 0.14 0.03 -0.09 -0.04 3.65 3.68 3sliA1 SER 296 H 0.12 0.48 0.33 -0.55 8.46 8.85 3sliA1 SER 296 HA 0.15 0.12 0.76 -0.75 4.49 4.76 3sliA1 SER 296 HB2 0.14 0.14 -0.14 -0.04 3.95 4.05 3sliA1 SER 296 HB3 0.15 -0.16 0.06 -0.04 3.93 3.95 3sliA1 LEU 297 H 0.16 0.31 0.11 -0.55 8.37 8.41 3sliA1 LEU 297 HA 0.14 0.24 0.89 -0.75 4.35 4.86 3sliA1 LEU 297 HB2 0.15 -0.02 -0.23 -0.04 1.64 1.50 3sliA1 LEU 297 HB3 0.19 0.05 -0.23 -0.04 1.64 1.62 3sliA1 LEU 297 HG 0.25 -0.04 -0.32 -0.04 1.64 1.49 3sliA1 LEU 297 HD13 0.10 0.03 -0.13 -0.04 0.93 0.89 3sliA1 LEU 297 HD23 0.40 -0.01 -0.34 -0.04 0.89 0.90 3sliA1 LEU 298 H 0.19 0.65 0.23 -0.55 8.37 8.90 3sliA1 LEU 298 HA 0.18 0.14 0.82 -0.75 4.35 4.74 3sliA1 LEU 298 HB2 0.20 0.09 -0.31 -0.04 1.64 1.58 3sliA1 LEU 298 HB3 0.21 -0.08 -0.09 -0.04 1.64 1.64 3sliA1 LEU 298 HG 0.17 0.05 -0.42 -0.04 1.64 1.40 3sliA1 LEU 298 HD13 0.17 0.00 0.11 -0.04 0.93 1.17 3sliA1 LEU 298 HD23 0.23 -0.02 -0.27 -0.04 0.89 0.79 3sliA1 THR 299 H 0.15 0.19 0.17 -0.55 8.28 8.24 3sliA1 THR 299 HA 0.11 0.10 0.89 -0.75 4.39 4.74 3sliA1 THR 299 HB 0.10 0.00 0.19 -0.04 4.32 4.57 3sliA1 THR 299 HG23 0.06 0.04 -0.13 -0.04 1.22 1.16 3sliA1 LEU 300 H 0.08 0.76 0.29 -0.55 8.37 8.95 3sliA1 LEU 300 HA 0.10 0.11 0.64 -0.75 4.35 4.45 3sliA1 LEU 300 HB2 0.06 -0.07 0.11 -0.04 1.64 1.69 3sliA1 LEU 300 HB3 0.07 -0.06 0.11 -0.04 1.64 1.71 3sliA1 LEU 300 HG 0.12 0.12 -0.07 -0.04 1.64 1.77 3sliA1 LEU 300 HD13 0.09 -0.00 -0.06 -0.04 0.93 0.91 3sliA1 LEU 300 HD23 0.15 0.01 -0.17 -0.04 0.89 0.83 3sliA1 SER 301 H 0.06 0.15 0.14 -0.55 8.46 8.27 3sliA1 SER 301 HA 0.04 0.15 0.37 -0.75 4.49 4.30 3sliA1 SER 301 HB2 0.03 0.06 0.12 -0.04 3.95 4.11 3sliA1 SER 301 HB3 0.05 0.00 0.14 -0.04 3.93 4.08 3sliA1 THR 302 H 0.03 -0.04 -0.42 -0.55 8.28 7.30 3sliA1 THR 302 HA 0.01 0.17 0.53 -0.75 4.39 4.35 3sliA1 THR 302 HB 0.00 0.05 0.10 -0.04 4.32 4.42 3sliA1 THR 302 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 3sliA1 GLY 303 H 0.02 0.54 -0.30 -0.55 8.43 8.15 3sliA1 GLY 303 HA2 0.01 0.06 0.28 -0.51 4.01 3.86 3sliA1 GLY 303 HA3 -0.00 0.17 0.74 -0.51 4.01 4.41 3sliA1 THR 304 H 0.01 -0.02 -0.28 -0.55 8.28 7.44 3sliA1 THR 304 HA -0.06 0.14 0.63 -0.75 4.39 4.35 3sliA1 THR 304 HB 0.03 -0.11 0.03 -0.04 4.32 4.23 3sliA1 THR 304 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.05 3sliA1 VAL 305 H -0.13 0.54 0.43 -0.55 8.24 8.53 3sliA1 VAL 305 HA 0.09 0.22 1.05 -0.75 4.13 4.73 3sliA1 VAL 305 HB -0.23 -0.12 0.10 -0.04 2.12 1.82 3sliA1 VAL 305 HG13 0.28 0.03 -0.20 -0.04 0.97 1.04 3sliA1 VAL 305 HG23 -0.02 0.02 -0.09 -0.04 0.95 0.82 3sliA1 ILE 306 H 0.17 0.75 0.35 -0.55 8.25 8.98 3sliA1 ILE 306 HA 0.10 0.24 1.14 -0.75 4.18 4.90 3sliA1 ILE 306 HB 0.18 0.04 0.06 -0.04 1.89 2.13 3sliA1 ILE 306 HG12 0.21 0.09 0.01 -0.04 1.49 1.75 3sliA1 ILE 306 HG13 0.25 -0.04 -0.11 -0.04 1.21 1.27 3sliA1 ILE 306 HG23 0.22 -0.03 -0.19 -0.04 0.93 0.89 3sliA1 ILE 306 HD13 0.39 -0.02 -0.14 -0.04 0.88 1.06 3sliA1 SER 307 H -0.20 0.56 0.39 -0.55 8.46 8.67 3sliA1 SER 307 HA 0.10 0.20 0.66 -0.75 4.49 4.69 3sliA1 SER 307 HB2 -0.10 0.10 0.13 -0.04 3.95 4.05 3sliA1 SER 307 HB3 -0.24 -0.02 -0.10 -0.04 3.93 3.52 3sliA1 ALA 308 H 0.15 0.59 0.37 -0.55 8.40 8.96 3sliA1 ALA 308 HA 0.17 0.34 0.85 -0.75 4.34 4.94 3sliA1 ALA 308 HB3 0.19 -0.02 -0.03 -0.04 1.41 1.50 3sliA1 ALA 309 H -0.19 0.48 0.33 -0.55 8.40 8.47 3sliA1 ALA 309 HA -0.02 0.39 0.53 -0.75 4.34 4.49 3sliA1 ALA 309 HB3 -0.24 0.01 -0.10 -0.04 1.41 1.04 3sliA1 ASP 310 H -0.01 0.63 0.37 -0.55 8.40 8.84 3sliA1 ASP 310 HA -0.04 0.13 0.66 -0.75 4.63 4.62 3sliA1 ASP 310 HB2 -0.03 -0.01 0.12 -0.04 2.71 2.75 3sliA1 ASP 310 HB3 -0.06 0.04 -0.14 -0.04 2.70 2.50 3sliA1 ALA 311 H -0.08 0.87 0.33 -0.55 8.40 8.98 3sliA1 ALA 311 HA -0.50 0.17 0.76 -0.75 4.34 4.02 3sliA1 ALA 311 HB3 -0.22 -0.04 0.05 -0.04 1.41 1.16 3sliA1 ARG 312 H -0.41 0.36 -0.15 -0.55 8.46 7.71 3sliA1 ARG 312 HA -0.15 0.10 0.86 -0.75 4.34 4.40 3sliA1 ARG 312 HB2 -0.17 -0.12 -0.12 -0.04 1.90 1.45 3sliA1 ARG 312 HB3 -0.19 0.29 -0.04 -0.04 1.80 1.81 3sliA1 ARG 312 HG2 -0.10 -0.01 -0.18 -0.04 1.67 1.33 3sliA1 ARG 312 HG3 -0.12 -0.11 -0.29 -0.04 1.67 1.12 3sliA1 ARG 312 HD2 -0.09 -0.06 -0.19 -0.04 3.22 2.84 3sliA1 ARG 312 HD3 -0.12 0.31 -0.32 -0.04 3.22 3.05 3sliA1 TYR 313 H 0.09 0.46 0.31 -0.55 8.29 8.60 3sliA1 TYR 313 HA 0.00 -0.07 0.63 -0.75 4.56 4.36 3sliA1 TYR 313 HB2 -0.04 0.04 0.23 -0.04 3.06 3.25 3sliA1 TYR 313 HB3 0.15 0.03 0.16 -0.04 2.98 3.29 3sliA1 TYR 313 HD2 0.01 0.20 0.04 -0.04 7.15 7.35 3sliA1 TYR 313 HE2 -0.00 0.02 -0.23 -0.04 6.85 6.59 3sliA1 GLY 314 H -0.22 0.17 0.09 -0.55 8.43 7.92 3sliA1 GLY 314 HA2 -0.81 0.12 0.60 -0.51 4.01 3.41 3sliA1 GLY 314 HA3 -0.92 -0.11 0.41 -0.51 4.01 2.88 3sliA1 GLY 315 H -0.46 0.35 -0.14 -0.55 8.43 7.64 3sliA1 GLY 315 HA2 -1.39 0.01 0.32 -0.51 4.01 2.45 3sliA1 GLY 315 HA3 -1.43 0.17 0.61 -0.51 4.01 2.84 3sliA1 THR 316 H -0.09 0.07 0.14 -0.55 8.28 7.86 3sliA1 THR 316 HA -0.23 0.18 0.54 -0.75 4.39 4.12 3sliA1 THR 316 HB -0.07 0.05 0.18 -0.04 4.32 4.44 3sliA1 THR 316 HG23 -0.15 0.01 0.03 -0.04 1.22 1.07 3sliA1 HIS 317 H -0.42 0.16 -0.49 -0.55 8.41 7.11 3sliA1 HIS 317 HA -0.12 -0.01 0.37 -0.75 4.63 4.11 3sliA1 HIS 317 HB2 -0.28 0.00 0.02 -0.04 3.26 2.97 3sliA1 HIS 317 HB3 -0.15 0.15 -0.02 -0.04 3.20 3.14 3sliA1 HIS 317 HD2 -0.41 0.03 0.13 -0.04 6.97 6.67 3sliA1 HIS 317 HE1 0.14 0.07 0.11 -0.04 7.75 8.03 3sliA1 ASP 318 H -0.01 0.06 0.10 -0.55 8.40 8.00 3sliA1 ASP 318 HA -0.06 0.04 0.41 -0.75 4.63 4.27 3sliA1 ASP 318 HB2 -0.06 0.08 -0.09 -0.04 2.71 2.59 3sliA1 ASP 318 HB3 -0.05 -0.15 0.09 -0.04 2.70 2.54 3sliA1 SER 319 H -0.07 -0.01 0.02 -0.55 8.46 7.86 3sliA1 SER 319 HA -0.10 0.00 -0.08 -0.75 4.49 3.56 3sliA1 SER 319 HB2 -0.08 -0.15 0.03 -0.04 3.95 3.71 3sliA1 SER 319 HB3 -0.09 0.29 -0.08 -0.04 3.93 4.00 3sliA1 LYS 320 H -0.13 -0.02 -0.13 -0.55 8.42 7.58 3sliA1 LYS 320 HA -0.15 0.02 0.04 -0.75 4.32 3.48 3sliA1 LYS 320 HB2 -0.11 -0.06 0.01 -0.04 1.87 1.67 3sliA1 LYS 320 HB3 -0.13 0.02 -0.00 -0.04 1.79 1.64 3sliA1 LYS 320 HG2 -0.14 0.12 0.01 -0.04 1.46 1.41 3sliA1 LYS 320 HG3 -0.13 0.09 -0.10 -0.04 1.46 1.29 3sliA1 LYS 320 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.51 3sliA1 LYS 320 HD3 -0.11 -0.06 -0.02 -0.04 1.68 1.44 3sliA1 LYS 320 HE2 -0.10 -0.06 0.06 -0.04 2.99 2.84 3sliA1 LYS 320 HE3 -0.09 0.14 0.10 -0.04 2.99 3.10 3sliA1 SER 321 H -0.18 0.34 0.14 -0.55 8.46 8.22 3sliA1 SER 321 HA -0.25 0.01 0.14 -0.75 4.49 3.64 3sliA1 SER 321 HB2 -0.16 0.46 -0.00 -0.04 3.95 4.21 3sliA1 SER 321 HB3 -0.14 -0.08 -0.37 -0.04 3.93 3.29 3sliA1 LYS 322 H -0.24 0.16 0.08 -0.55 8.42 7.87 3sliA1 LYS 322 HA -0.15 0.27 0.84 -0.75 4.32 4.53 3sliA1 LYS 322 HB2 -0.37 -0.07 -0.02 -0.04 1.87 1.37 3sliA1 LYS 322 HB3 -0.18 -0.08 0.20 -0.04 1.79 1.70 3sliA1 LYS 322 HG2 -0.09 0.03 0.02 -0.04 1.46 1.38 3sliA1 LYS 322 HG3 -0.04 0.03 -0.11 -0.04 1.46 1.30 3sliA1 LYS 322 HD2 -0.39 -0.08 -0.06 -0.04 1.69 1.12 3sliA1 LYS 322 HD3 -0.08 0.01 -0.29 -0.04 1.68 1.28 3sliA1 LYS 322 HE2 -0.21 0.16 -0.48 -0.04 2.99 2.42 3sliA1 LYS 322 HE3 -0.67 -0.07 -0.10 -0.04 2.99 2.10 3sliA1 ILE 323 H 0.02 0.31 0.17 -0.55 8.25 8.20 3sliA1 ILE 323 HA 0.16 0.26 0.95 -0.75 4.18 4.80 3sliA1 ILE 323 HB 0.02 0.04 0.08 -0.04 1.89 1.99 3sliA1 ILE 323 HG12 -0.07 0.03 -0.08 -0.04 1.49 1.33 3sliA1 ILE 323 HG13 -0.07 -0.20 -0.69 -0.04 1.21 0.21 3sliA1 ILE 323 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 3sliA1 ILE 323 HD13 -0.06 0.05 -0.19 -0.04 0.88 0.64 3sliA1 ASN 324 H 0.18 0.48 0.37 -0.55 8.53 9.01 3sliA1 ASN 324 HA 0.13 0.13 0.92 -0.75 4.76 5.18 3sliA1 ASN 324 HB2 0.28 -0.02 0.07 -0.04 2.88 3.17 3sliA1 ASN 324 HB3 0.07 0.13 0.14 -0.04 2.79 3.09 3sliA1 ASN 324 HD21 -0.05 0.06 0.02 -0.04 7.03 7.02 3sliA1 ASN 324 HD22 0.21 0.04 -0.00 -0.04 7.74 7.95 3sliA1 ILE 325 H -0.11 0.72 0.29 -0.55 8.25 8.59 3sliA1 ILE 325 HA -0.07 0.19 1.04 -0.75 4.18 4.59 3sliA1 ILE 325 HB -0.25 -0.10 0.08 -0.04 1.89 1.58 3sliA1 ILE 325 HG12 -0.10 -0.03 -0.23 -0.04 1.49 1.10 3sliA1 ILE 325 HG13 -0.11 0.02 -0.24 -0.04 1.21 0.84 3sliA1 ILE 325 HG23 -0.08 0.02 -0.15 -0.04 0.93 0.68 3sliA1 ILE 325 HD13 0.01 0.01 -0.40 -0.04 0.88 0.46 3sliA1 ALA 326 H -0.16 0.67 0.33 -0.55 8.40 8.70 3sliA1 ALA 326 HA 0.00 0.35 0.98 -0.75 4.34 4.91 3sliA1 ALA 326 HB3 -0.35 -0.03 -0.01 -0.04 1.41 0.99 3sliA1 PHE 327 H 0.29 0.51 0.35 -0.55 8.34 8.94 3sliA1 PHE 327 HA 0.25 0.36 1.03 -0.75 4.62 5.51 3sliA1 PHE 327 HB2 0.02 0.00 -0.22 -0.04 3.15 2.91 3sliA1 PHE 327 HB3 0.12 -0.07 -0.02 -0.04 3.06 3.05 3sliA1 PHE 327 HD2 0.25 0.00 -0.16 -0.04 7.28 7.33 3sliA1 PHE 327 HE2 0.28 0.02 -0.15 -0.04 7.38 7.50 3sliA1 PHE 327 HZ 0.21 -0.05 -0.26 -0.04 7.32 7.18 3sliA1 ALA 328 H -0.50 0.61 0.35 -0.55 8.40 8.31 3sliA1 ALA 328 HA -0.06 0.14 0.51 -0.75 4.34 4.17 3sliA1 ALA 328 HB3 -0.24 0.01 -0.14 -0.04 1.41 1.00 3sliA1 LYS 329 H 0.04 0.18 0.20 -0.55 8.42 8.29 3sliA1 LYS 329 HA 0.12 0.29 1.02 -0.75 4.32 5.00 3sliA1 LYS 329 HB2 -0.01 0.03 0.09 -0.04 1.87 1.93 3sliA1 LYS 329 HB3 -0.04 0.02 -0.10 -0.04 1.79 1.63 3sliA1 LYS 329 HG2 0.07 -0.03 0.01 -0.04 1.46 1.47 3sliA1 LYS 329 HG3 -0.01 -0.08 -0.17 -0.04 1.46 1.16 3sliA1 LYS 329 HD2 0.05 -0.07 -0.07 -0.04 1.69 1.56 3sliA1 LYS 329 HD3 0.19 0.27 0.02 -0.04 1.68 2.11 3sliA1 LYS 329 HE2 0.11 -0.01 -0.05 -0.04 2.99 3.00 3sliA1 LYS 329 HE3 0.03 -0.08 -0.06 -0.04 2.99 2.84 3sliA1 SER 330 H -0.33 0.75 0.40 -0.55 8.46 8.74 3sliA1 SER 330 HA -0.52 0.23 1.03 -0.75 4.49 4.48 3sliA1 SER 330 HB2 -2.55 0.19 -0.09 -0.04 3.95 1.47 3sliA1 SER 330 HB3 -1.44 0.02 0.14 -0.04 3.93 2.61 3sliA1 THR 331 H -0.24 0.26 0.14 -0.55 8.28 7.90 3sliA1 THR 331 HA -0.13 0.19 0.90 -0.75 4.39 4.60 3sliA1 THR 331 HB -0.07 0.05 0.17 -0.04 4.32 4.44 3sliA1 THR 331 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.02 3sliA1 ASP 332 H -0.26 -0.01 -0.13 -0.55 8.40 7.45 3sliA1 ASP 332 HA -0.09 0.31 0.86 -0.75 4.63 4.96 3sliA1 ASP 332 HB2 -0.08 0.08 0.18 -0.04 2.71 2.84 3sliA1 ASP 332 HB3 -0.10 0.09 -0.06 -0.04 2.70 2.59 3sliA1 GLY 333 H -0.13 0.24 -0.14 -0.55 8.43 7.85 3sliA1 GLY 333 HA2 -0.05 0.13 0.30 -0.51 4.01 3.88 3sliA1 GLY 333 HA3 -0.03 0.09 0.34 -0.51 4.01 3.90 3sliA1 GLY 334 H -0.39 -0.08 -0.22 -0.55 8.43 7.20 3sliA1 GLY 334 HA2 -0.74 0.02 0.14 -0.51 4.01 2.92 3sliA1 GLY 334 HA3 0.13 0.17 0.51 -0.51 4.01 4.31 3sliA1 ASN 335 H -0.20 0.04 -0.30 -0.55 8.53 7.51 3sliA1 ASN 335 HA 0.08 0.18 0.57 -0.75 4.76 4.84 3sliA1 ASN 335 HB2 -0.08 -0.04 0.09 -0.04 2.88 2.81 3sliA1 ASN 335 HB3 -0.02 -0.00 -0.04 -0.04 2.79 2.69 3sliA1 ASN 335 HD21 -0.00 -0.08 -0.02 -0.04 7.03 6.88 3sliA1 ASN 335 HD22 -0.04 0.15 0.09 -0.04 7.74 7.90 3sliA1 THR 336 H -0.32 -0.01 0.06 -0.55 8.28 7.46 3sliA1 THR 336 HA -0.01 0.28 0.79 -0.75 4.39 4.71 3sliA1 THR 336 HB -0.04 0.08 0.03 -0.04 4.32 4.35 3sliA1 THR 336 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.97 3sliA1 TRP 337 H 0.14 0.28 0.13 -0.55 7.97 7.97 3sliA1 TRP 337 HA -0.13 0.20 0.95 -0.75 4.62 4.88 3sliA1 TRP 337 HB2 -0.19 0.09 0.02 -0.04 3.23 3.12 3sliA1 TRP 337 HB3 -0.26 0.01 -0.07 -0.04 3.23 2.87 3sliA1 TRP 337 HD1 -0.15 0.09 -0.27 -0.04 7.22 6.85 3sliA1 TRP 337 HE1 -0.45 0.19 -0.31 -0.04 10.20 9.59 3sliA1 TRP 337 HE3 -0.29 -0.04 -0.52 -0.04 7.59 6.70 3sliA1 TRP 337 HZ2 -1.16 0.04 -0.17 -0.04 7.44 6.11 3sliA1 TRP 337 HZ3 -0.23 0.06 -0.43 -0.04 7.13 6.48 3sliA1 TRP 337 HH2 -0.26 -0.01 -0.28 -0.04 7.19 6.59 3sliA1 SER 338 H 0.07 0.47 0.30 -0.55 8.46 8.75 3sliA1 SER 338 HA 0.04 0.03 0.47 -0.75 4.49 4.27 3sliA1 SER 338 HB2 0.06 0.00 0.15 -0.04 3.95 4.12 3sliA1 SER 338 HB3 0.02 -0.01 0.15 -0.04 3.93 4.05 3sliA1 GLU 339 H 0.06 0.05 0.17 -0.55 8.60 8.32 3sliA1 GLU 339 HA 0.05 0.07 0.49 -0.75 4.29 4.14 3sliA1 GLU 339 HB2 0.06 -0.07 0.19 -0.04 2.09 2.23 3sliA1 GLU 339 HB3 0.07 0.12 -0.01 -0.04 1.99 2.13 3sliA1 GLU 339 HG2 0.05 -0.03 0.12 -0.04 2.34 2.44 3sliA1 GLU 339 HG3 0.05 -0.01 0.09 -0.04 2.34 2.43 3sliA1 PRO 340 HA 0.16 0.31 0.67 -0.51 4.44 5.07 3sliA1 PRO 340 HB2 0.26 0.03 0.00 -0.04 2.28 2.53 3sliA1 PRO 340 HB3 0.22 0.02 0.01 -0.04 2.02 2.22 3sliA1 PRO 340 HG2 0.07 -0.08 0.04 -0.04 2.03 2.03 3sliA1 PRO 340 HG3 0.02 -0.05 0.07 -0.04 2.03 2.04 3sliA1 PRO 340 HD2 0.01 -0.06 0.29 -0.04 3.68 3.88 3sliA1 PRO 340 HD3 -0.03 0.29 0.22 -0.04 3.65 4.09 3sliA1 THR 341 H 0.28 0.55 0.40 -0.55 8.28 8.96 3sliA1 THR 341 HA 0.13 0.18 0.77 -0.75 4.39 4.72 3sliA1 THR 341 HB 0.16 -0.08 0.05 -0.04 4.32 4.41 3sliA1 THR 341 HG23 0.19 0.04 -0.11 -0.04 1.22 1.30 3sliA1 LEU 342 H 0.06 0.17 -0.01 -0.55 8.37 8.04 3sliA1 LEU 342 HA -0.01 0.38 0.93 -0.75 4.35 4.89 3sliA1 LEU 342 HB2 0.04 -0.03 0.06 -0.04 1.64 1.68 3sliA1 LEU 342 HB3 -0.01 -0.03 0.07 -0.04 1.64 1.62 3sliA1 LEU 342 HG 0.09 -0.04 -0.06 -0.04 1.64 1.59 3sliA1 LEU 342 HD13 0.09 0.02 -0.24 -0.04 0.93 0.76 3sliA1 LEU 342 HD23 0.12 0.03 -0.04 -0.04 0.89 0.96 3sliA1 PRO 343 HA -0.40 0.05 0.34 -0.51 4.44 3.92 3sliA1 PRO 343 HB2 -0.94 0.03 -0.12 -0.04 2.28 1.20 3sliA1 PRO 343 HB3 -1.93 -0.02 -0.05 -0.04 2.02 -0.01 3sliA1 PRO 343 HG2 -0.62 0.02 -0.14 -0.04 2.03 1.26 3sliA1 PRO 343 HG3 -0.35 0.02 -0.11 -0.04 2.03 1.55 3sliA1 PRO 343 HD2 -0.19 0.25 -0.07 -0.04 3.68 3.63 3sliA1 PRO 343 HD3 0.01 0.06 -0.53 -0.04 3.65 3.15 3sliA1 LEU 344 H -0.37 0.30 -0.25 -0.55 8.37 7.50 3sliA1 LEU 344 HA -0.66 0.16 0.78 -0.75 4.35 3.89 3sliA1 LEU 344 HB2 -0.56 -0.03 -0.02 -0.04 1.64 0.99 3sliA1 LEU 344 HB3 -1.16 -0.04 -0.05 -0.04 1.64 0.34 3sliA1 LEU 344 HG -1.42 -0.01 -0.18 -0.04 1.64 -0.00 3sliA1 LEU 344 HD13 -0.53 0.02 -0.15 -0.04 0.93 0.22 3sliA1 LEU 344 HD23 -0.38 0.00 -0.31 -0.04 0.89 0.15 3sliA1 LYS 345 H -0.33 0.32 0.11 -0.55 8.42 7.96 3sliA1 LYS 345 HA 0.00 0.08 0.66 -0.75 4.32 4.30 3sliA1 LYS 345 HB2 0.02 0.05 0.07 -0.04 1.87 1.98 3sliA1 LYS 345 HB3 -0.04 0.06 -0.20 -0.04 1.79 1.57 3sliA1 LYS 345 HG2 -0.08 0.08 -0.15 -0.04 1.46 1.27 3sliA1 LYS 345 HG3 -0.00 -0.06 -0.26 -0.04 1.46 1.10 3sliA1 LYS 345 HD2 0.03 0.01 -0.09 -0.04 1.69 1.60 3sliA1 LYS 345 HD3 0.01 0.03 -0.04 -0.04 1.68 1.63 3sliA1 LYS 345 HE2 0.00 0.05 -0.05 -0.04 2.99 2.95 3sliA1 LYS 345 HE3 0.03 -0.07 -0.09 -0.04 2.99 2.82 3sliA1 PHE 346 H 0.17 0.28 0.19 -0.55 8.34 8.43 3sliA1 PHE 346 HA 0.25 0.17 0.84 -0.75 4.62 5.12 3sliA1 PHE 346 HB2 0.07 0.14 -0.01 -0.04 3.15 3.30 3sliA1 PHE 346 HB3 0.15 -0.20 0.05 -0.04 3.06 3.02 3sliA1 PHE 346 HD2 0.12 0.00 -0.19 -0.04 7.28 7.17 3sliA1 PHE 346 HE2 -0.32 0.09 -0.10 -0.04 7.38 7.01 3sliA1 PHE 346 HZ -0.58 0.01 -0.12 -0.04 7.32 6.58 3sliA1 ASP 347 H 0.48 0.11 0.13 -0.55 8.40 8.58 3sliA1 ASP 347 HA 0.08 0.38 0.94 -0.75 4.63 5.27 3sliA1 ASP 347 HB2 0.21 -0.02 0.03 -0.04 2.71 2.89 3sliA1 ASP 347 HB3 0.09 0.02 0.10 -0.04 2.70 2.86 3sliA1 ASP 348 H -0.36 0.03 0.03 -0.55 8.40 7.56 3sliA1 ASP 348 HA -0.35 0.11 0.40 -0.75 4.63 4.04 3sliA1 ASP 348 HB2 -0.32 0.04 0.11 -0.04 2.71 2.51 3sliA1 ASP 348 HB3 -1.96 -0.03 0.14 -0.04 2.70 0.81 3sliA1 TYR 349 H 0.09 0.13 -0.26 -0.55 8.29 7.70 3sliA1 TYR 349 HA 0.07 0.18 0.88 -0.75 4.56 4.95 3sliA1 TYR 349 HB2 -0.09 -0.06 0.00 -0.04 3.06 2.87 3sliA1 TYR 349 HB3 0.07 0.13 -0.09 -0.04 2.98 3.04 3sliA1 TYR 349 HD2 -0.10 -0.08 -0.34 -0.04 7.15 6.59 3sliA1 TYR 349 HE2 -0.27 0.06 -0.17 -0.04 6.85 6.43 3sliA1 ILE 350 H 0.10 0.53 0.20 -0.55 8.25 8.53 3sliA1 ILE 350 HA 0.01 0.04 0.44 -0.75 4.18 3.92 3sliA1 ILE 350 HB -0.03 0.02 0.07 -0.04 1.89 1.91 3sliA1 ILE 350 HG12 -0.03 0.15 -0.25 -0.04 1.49 1.32 3sliA1 ILE 350 HG13 -0.02 -0.03 0.06 -0.04 1.21 1.17 3sliA1 ILE 350 HG23 -0.09 -0.00 0.00 -0.04 0.93 0.79 3sliA1 ILE 350 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.73 3sliA1 ALA 351 H -0.05 0.14 0.17 -0.55 8.40 8.11 3sliA1 ALA 351 HA -0.52 0.08 0.74 -0.75 4.34 3.89 3sliA1 ALA 351 HB3 -0.20 0.03 0.11 -0.04 1.41 1.30 3sliA1 LYS 352 H 0.19 0.27 0.19 -0.55 8.42 8.52 3sliA1 LYS 352 HA 0.09 0.09 0.66 -0.75 4.32 4.40 3sliA1 LYS 352 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 3sliA1 LYS 352 HB3 -0.03 0.01 -0.33 -0.04 1.79 1.40 3sliA1 LYS 352 HG2 -0.10 0.01 -0.13 -0.04 1.46 1.20 3sliA1 LYS 352 HG3 0.04 0.01 -0.43 -0.04 1.46 1.04 3sliA1 LYS 352 HD2 -0.11 0.01 -0.08 -0.04 1.69 1.47 3sliA1 LYS 352 HD3 -0.27 -0.06 -0.09 -0.04 1.68 1.22 3sliA1 LYS 352 HE2 -0.93 -0.03 0.02 -0.04 2.99 2.00 3sliA1 LYS 352 HE3 -0.13 -0.02 -0.07 -0.04 2.99 2.73 3sliA1 ASN 353 H 0.07 0.09 0.14 -0.55 8.53 8.29 3sliA1 ASN 353 HA 0.08 0.02 0.61 -0.75 4.76 4.71 3sliA1 ASN 353 HB2 0.04 -0.01 0.14 -0.04 2.88 3.01 3sliA1 ASN 353 HB3 0.01 -0.00 -0.06 -0.04 2.79 2.69 3sliA1 ASN 353 HD21 0.00 -0.12 -0.30 -0.04 7.03 6.57 3sliA1 ASN 353 HD22 -0.04 0.01 -0.40 -0.04 7.74 7.27 3sliA1 ILE 354 H 0.19 0.27 0.27 -0.55 8.25 8.43 3sliA1 ILE 354 HA 0.13 0.12 0.83 -0.75 4.18 4.51 3sliA1 ILE 354 HB 0.19 0.03 -0.14 -0.04 1.89 1.92 3sliA1 ILE 354 HG12 0.39 0.02 -0.42 -0.04 1.49 1.43 3sliA1 ILE 354 HG13 0.16 -0.05 0.03 -0.04 1.21 1.31 3sliA1 ILE 354 HG23 0.63 0.02 0.03 -0.04 0.93 1.57 3sliA1 ILE 354 HD13 0.29 -0.01 -0.05 -0.04 0.88 1.07 3sliA1 ASP 355 H 0.12 0.15 0.09 -0.55 8.40 8.21 3sliA1 ASP 355 HA 0.25 0.11 0.72 -0.75 4.63 4.96 3sliA1 ASP 355 HB2 0.05 -0.05 0.18 -0.04 2.71 2.84 3sliA1 ASP 355 HB3 0.07 0.08 0.01 -0.04 2.70 2.82 3sliA1 TRP 356 H 0.54 0.17 0.16 -0.55 7.97 8.30 3sliA1 TRP 356 HA -0.05 0.09 0.51 -0.75 4.62 4.40 3sliA1 TRP 356 HB2 -0.27 -0.07 0.12 -0.04 3.23 2.98 3sliA1 TRP 356 HB3 -0.60 0.03 0.01 -0.04 3.23 2.63 3sliA1 TRP 356 HD1 -1.01 0.09 -0.06 -0.04 7.22 6.20 3sliA1 TRP 356 HE1 0.20 0.51 0.04 -0.04 10.20 10.91 3sliA1 TRP 356 HE3 0.18 0.01 -0.13 -0.04 7.59 7.61 3sliA1 TRP 356 HZ2 0.12 -0.01 -0.28 -0.04 7.44 7.23 3sliA1 TRP 356 HZ3 0.35 -0.00 -0.10 -0.04 7.13 7.33 3sliA1 TRP 356 HH2 -0.01 -0.10 -0.15 -0.04 7.19 6.89 3sliA1 PRO 357 HA -0.17 0.00 0.46 -0.51 4.44 4.22 3sliA1 PRO 357 HB2 -0.34 -0.19 0.01 -0.04 2.28 1.72 3sliA1 PRO 357 HB3 -0.51 0.04 0.12 -0.04 2.02 1.63 3sliA1 PRO 357 HG2 -0.80 0.17 -0.12 -0.04 2.03 1.23 3sliA1 PRO 357 HG3 -1.86 0.03 0.04 -0.04 2.03 0.20 3sliA1 PRO 357 HD2 -1.90 0.11 0.16 -0.04 3.68 2.01 3sliA1 PRO 357 HD3 -1.15 0.15 0.18 -0.04 3.65 2.79 3sliA1 ARG 358 H -0.03 0.07 0.20 -0.55 8.46 8.15 3sliA1 ARG 358 HA 0.15 0.27 0.83 -0.75 4.34 4.85 3sliA1 ARG 358 HB2 0.03 -0.08 0.11 -0.04 1.90 1.91 3sliA1 ARG 358 HB3 0.04 0.03 0.16 -0.04 1.80 1.99 3sliA1 ARG 358 HG2 0.18 0.11 -0.27 -0.04 1.67 1.65 3sliA1 ARG 358 HG3 0.07 -0.06 0.07 -0.04 1.67 1.71 3sliA1 ARG 358 HD2 0.06 0.23 0.01 -0.04 3.22 3.48 3sliA1 ARG 358 HD3 0.11 0.27 0.10 -0.04 3.22 3.65 3sliA1 ASP 359 H -0.05 -0.04 -0.02 -0.55 8.40 7.74 3sliA1 ASP 359 HA -0.01 0.17 0.52 -0.75 4.63 4.56 3sliA1 ASP 359 HB2 -0.03 -0.00 0.15 -0.04 2.71 2.80 3sliA1 ASP 359 HB3 -0.05 0.08 0.15 -0.04 2.70 2.84 3sliA1 SER 360 H 0.00 0.13 0.16 -0.55 8.46 8.21 3sliA1 SER 360 HA 0.01 0.18 0.26 -0.75 4.49 4.19 3sliA1 SER 360 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 3sliA1 SER 360 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 3sliA1 VAL 361 H -0.01 -0.09 -0.41 -0.55 8.24 7.18 3sliA1 VAL 361 HA 0.02 0.27 0.95 -0.75 4.13 4.62 3sliA1 VAL 361 HB -0.01 -0.11 0.11 -0.04 2.12 2.07 3sliA1 VAL 361 HG13 0.02 0.03 -0.08 -0.04 0.97 0.89 3sliA1 VAL 361 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.86 3sliA1 GLY 362 H -0.05 -0.04 0.01 -0.55 8.43 7.80 3sliA1 GLY 362 HA2 0.00 0.12 0.34 -0.51 4.01 3.97 3sliA1 GLY 362 HA3 -0.23 -0.02 0.29 -0.51 4.01 3.54 3sliA1 LYS 363 H 0.06 0.36 -0.43 -0.55 8.42 7.86 3sliA1 LYS 363 HA 0.44 0.26 0.29 -0.75 4.32 4.56 3sliA1 LYS 363 HB2 0.15 -0.05 -0.02 -0.04 1.87 1.91 3sliA1 LYS 363 HB3 0.12 -0.05 -0.19 -0.04 1.79 1.63 3sliA1 LYS 363 HG2 0.07 -0.02 -0.23 -0.04 1.46 1.23 3sliA1 LYS 363 HG3 0.10 -0.00 -0.31 -0.04 1.46 1.20 3sliA1 LYS 363 HD2 -0.01 0.07 -0.04 -0.04 1.69 1.67 3sliA1 LYS 363 HD3 0.02 0.01 -0.27 -0.04 1.68 1.40 3sliA1 LYS 363 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 3sliA1 LYS 363 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 3sliA1 ASN 364 H 0.15 0.27 -0.41 -0.55 8.53 7.99 3sliA1 ASN 364 HA 0.24 0.08 0.49 -0.75 4.76 4.82 3sliA1 ASN 364 HB2 0.07 0.09 0.03 -0.04 2.88 3.03 3sliA1 ASN 364 HB3 0.03 -0.06 0.07 -0.04 2.79 2.79 3sliA1 ASN 364 HD21 0.02 -0.03 0.07 -0.04 7.03 7.05 3sliA1 ASN 364 HD22 0.03 0.02 0.11 -0.04 7.74 7.87 3sliA1 VAL 365 H 0.29 0.33 -0.27 -0.55 8.24 8.03 3sliA1 VAL 365 HA 0.10 0.02 0.54 -0.75 4.13 4.03 3sliA1 VAL 365 HB 0.48 0.09 0.09 -0.04 2.12 2.74 3sliA1 VAL 365 HG13 0.13 -0.04 -0.07 -0.04 0.97 0.95 3sliA1 VAL 365 HG23 0.16 0.04 0.03 -0.04 0.95 1.14 3sliA1 GLN 366 H 0.02 0.17 0.18 -0.55 8.47 8.31 3sliA1 GLN 366 HA 0.21 0.15 0.73 -0.75 4.36 4.70 3sliA1 GLN 366 HB2 -0.22 0.02 0.11 -0.04 2.15 2.02 3sliA1 GLN 366 HB3 -0.75 0.05 -0.19 -0.04 2.02 1.10 3sliA1 GLN 366 HG2 -0.17 -0.14 -0.02 -0.04 2.40 2.04 3sliA1 GLN 366 HG3 -0.16 0.18 -0.26 -0.04 2.39 2.11 3sliA1 GLN 366 HE21 -0.18 -0.08 -0.04 -0.04 6.97 6.63 3sliA1 GLN 366 HE22 -0.19 -0.04 -0.01 -0.04 7.69 7.41 3sliA1 ILE 367 H -0.12 0.13 0.09 -0.55 8.25 7.81 3sliA1 ILE 367 HA -0.05 -0.02 0.41 -0.75 4.18 3.77 3sliA1 ILE 367 HB -0.31 -0.08 0.02 -0.04 1.89 1.49 3sliA1 ILE 367 HG12 -0.19 0.01 -0.06 -0.04 1.49 1.21 3sliA1 ILE 367 HG13 -0.05 0.06 0.02 -0.04 1.21 1.19 3sliA1 ILE 367 HG23 -0.49 -0.03 -0.23 -0.04 0.93 0.14 3sliA1 ILE 367 HD13 -0.70 -0.02 0.01 -0.04 0.88 0.13 3sliA1 GLN 368 H -0.10 0.04 0.16 -0.55 8.47 8.04 3sliA1 GLN 368 HA -0.14 0.29 0.73 -0.75 4.36 4.49 3sliA1 GLN 368 HB2 -0.07 -0.08 0.11 -0.04 2.15 2.07 3sliA1 GLN 368 HB3 -0.08 0.04 0.05 -0.04 2.02 1.99 3sliA1 GLN 368 HG2 -0.05 0.10 0.09 -0.04 2.40 2.50 3sliA1 GLN 368 HG3 -0.04 -0.04 0.06 -0.04 2.39 2.33 3sliA1 GLN 368 HE21 -0.07 -0.01 -0.03 -0.04 6.97 6.81 3sliA1 GLN 368 HE22 -0.06 0.25 -0.02 -0.04 7.69 7.82 3sliA1 GLY 369 H -0.25 0.01 -0.02 -0.55 8.43 7.63 3sliA1 GLY 369 HA2 -0.19 0.35 0.88 -0.51 4.01 4.54 3sliA1 GLY 369 HA3 -0.18 0.01 0.30 -0.51 4.01 3.63 3sliA1 SER 370 H -0.52 0.19 -0.25 -0.55 8.46 7.34 3sliA1 SER 370 HA -0.56 0.09 0.82 -0.75 4.49 4.08 3sliA1 SER 370 HB2 -1.78 -0.08 -0.14 -0.04 3.95 1.91 3sliA1 SER 370 HB3 -0.62 0.04 -0.26 -0.04 3.93 3.05 3sliA1 ALA 371 H -0.26 -0.03 0.20 -0.55 8.40 7.76 3sliA1 ALA 371 HA -0.22 0.33 0.36 -0.75 4.34 4.06 3sliA1 ALA 371 HB3 -0.56 0.01 0.07 -0.04 1.41 0.89 3sliA1 SER 372 H -0.10 0.72 0.33 -0.55 8.46 8.87 3sliA1 SER 372 HA 0.19 0.11 0.67 -0.75 4.49 4.71 3sliA1 SER 372 HB2 0.00 0.03 0.14 -0.04 3.95 4.08 3sliA1 SER 372 HB3 -0.06 0.18 -0.20 -0.04 3.93 3.81 3sliA1 TYR 373 H 0.14 0.58 0.22 -0.55 8.29 8.67 3sliA1 TYR 373 HA -0.02 0.38 0.89 -0.75 4.56 5.06 3sliA1 TYR 373 HB2 -0.09 -0.03 -0.10 -0.04 3.06 2.81 3sliA1 TYR 373 HB3 -0.08 -0.02 -0.16 -0.04 2.98 2.69 3sliA1 TYR 373 HD2 -0.22 0.05 -0.30 -0.04 7.15 6.64 3sliA1 TYR 373 HE2 -0.78 0.02 -0.25 -0.04 6.85 5.81 3sliA1 ILE 374 H 0.10 0.53 0.20 -0.55 8.25 8.52 3sliA1 ILE 374 HA 0.03 0.06 0.57 -0.75 4.18 4.09 3sliA1 ILE 374 HB -0.01 0.10 -0.25 -0.04 1.89 1.69 3sliA1 ILE 374 HG12 0.01 0.05 -0.14 -0.04 1.49 1.37 3sliA1 ILE 374 HG13 -0.00 -0.04 0.08 -0.04 1.21 1.21 3sliA1 ILE 374 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.72 3sliA1 ILE 374 HD13 -0.04 0.02 0.01 -0.04 0.88 0.83 3sliA1 ASP 375 H 0.04 0.11 0.09 -0.55 8.40 8.09 3sliA1 ASP 375 HA 0.09 0.08 0.41 -0.75 4.63 4.46 3sliA1 ASP 375 HB2 0.06 0.05 -0.03 -0.04 2.71 2.76 3sliA1 ASP 375 HB3 0.11 0.10 0.02 -0.04 2.70 2.89 3sliA1 PRO 376 HA 0.09 0.41 0.78 -0.51 4.44 5.21 3sliA1 PRO 376 HB2 0.09 0.02 -0.13 -0.04 2.28 2.22 3sliA1 PRO 376 HB3 0.03 -0.04 -0.06 -0.04 2.02 1.90 3sliA1 PRO 376 HG2 0.10 0.09 -0.07 -0.04 2.03 2.11 3sliA1 PRO 376 HG3 0.04 -0.04 -0.16 -0.04 2.03 1.83 3sliA1 PRO 376 HD2 0.09 0.11 0.22 -0.04 3.68 4.06 3sliA1 PRO 376 HD3 0.04 -0.03 0.08 -0.04 3.65 3.70 3sliA1 VAL 377 H 0.18 0.55 0.33 -0.55 8.24 8.76 3sliA1 VAL 377 HA 0.17 0.39 0.83 -0.75 4.13 4.77 3sliA1 VAL 377 HB 0.23 -0.13 0.02 -0.04 2.12 2.20 3sliA1 VAL 377 HG13 0.13 -0.02 -0.30 -0.04 0.97 0.73 3sliA1 VAL 377 HG23 0.07 0.03 -0.32 -0.04 0.95 0.68 3sliA1 LEU 378 H 0.23 0.53 0.43 -0.55 8.37 9.01 3sliA1 LEU 378 HA 0.33 0.32 1.07 -0.75 4.35 5.32 3sliA1 LEU 378 HB2 0.25 0.03 0.03 -0.04 1.64 1.91 3sliA1 LEU 378 HB3 0.30 -0.04 -0.05 -0.04 1.64 1.80 3sliA1 LEU 378 HG 0.25 -0.00 -0.24 -0.04 1.64 1.60 3sliA1 LEU 378 HD13 0.28 -0.02 -0.37 -0.04 0.93 0.77 3sliA1 LEU 378 HD23 0.40 0.02 -0.06 -0.04 0.89 1.21 3sliA1 LEU 379 H 0.42 0.49 0.32 -0.55 8.37 9.05 3sliA1 LEU 379 HA 0.31 0.13 0.72 -0.75 4.35 4.76 3sliA1 LEU 379 HB2 0.38 0.04 -0.21 -0.04 1.64 1.81 3sliA1 LEU 379 HB3 0.64 -0.01 -0.08 -0.04 1.64 2.15 3sliA1 LEU 379 HG 0.42 -0.01 -0.41 -0.04 1.64 1.60 3sliA1 LEU 379 HD13 0.24 -0.05 -0.17 -0.04 0.93 0.91 3sliA1 LEU 379 HD23 0.30 -0.00 -0.19 -0.04 0.89 0.96 3sliA1 GLU 380 H 0.27 0.24 0.14 -0.55 8.60 8.70 3sliA1 GLU 380 HA 0.30 0.32 1.10 -0.75 4.29 5.24 3sliA1 GLU 380 HB2 0.19 0.01 -0.08 -0.04 2.09 2.16 3sliA1 GLU 380 HB3 0.17 -0.00 0.06 -0.04 1.99 2.18 3sliA1 GLU 380 HG2 0.14 0.01 -0.47 -0.04 2.34 1.98 3sliA1 GLU 380 HG3 0.11 0.11 -0.17 -0.04 2.34 2.35 3sliA1 ASP 381 H 0.29 0.81 0.13 -0.55 8.40 9.08 3sliA1 ASP 381 HA 0.24 0.17 0.80 -0.75 4.63 5.08 3sliA1 ASP 381 HB2 0.56 0.09 0.01 -0.04 2.71 3.33 3sliA1 ASP 381 HB3 0.26 -0.07 0.23 -0.04 2.70 3.08 3sliA1 LYS 382 H 0.13 0.32 0.02 -0.55 8.42 8.34 3sliA1 LYS 382 HA 0.08 0.05 0.40 -0.75 4.32 4.08 3sliA1 LYS 382 HB2 0.08 0.03 0.08 -0.04 1.87 2.02 3sliA1 LYS 382 HB3 0.06 0.06 0.07 -0.04 1.79 1.94 3sliA1 LYS 382 HG2 0.08 -0.09 0.02 -0.04 1.46 1.44 3sliA1 LYS 382 HG3 0.10 0.06 0.05 -0.04 1.46 1.63 3sliA1 LYS 382 HD2 0.06 0.04 0.04 -0.04 1.69 1.79 3sliA1 LYS 382 HD3 0.05 0.01 0.05 -0.04 1.68 1.75 3sliA1 LYS 382 HE2 0.05 0.05 0.03 -0.04 2.99 3.08 3sliA1 LYS 382 HE3 0.07 -0.07 0.03 -0.04 2.99 2.99 3sliA1 LEU 383 H 0.09 0.03 -0.31 -0.55 8.37 7.64 3sliA1 LEU 383 HA 0.02 0.16 0.53 -0.75 4.35 4.30 3sliA1 LEU 383 HB2 0.08 -0.07 0.09 -0.04 1.64 1.70 3sliA1 LEU 383 HB3 -0.04 0.05 -0.00 -0.04 1.64 1.61 3sliA1 LEU 383 HG 0.05 0.04 0.02 -0.04 1.64 1.70 3sliA1 LEU 383 HD13 0.06 0.00 -0.08 -0.04 0.93 0.87 3sliA1 LEU 383 HD23 0.16 0.01 0.01 -0.04 0.89 1.03 3sliA1 THR 384 H 0.03 0.07 -0.09 -0.55 8.28 7.74 3sliA1 THR 384 HA -0.06 0.26 0.84 -0.75 4.39 4.68 3sliA1 THR 384 HB -0.07 0.02 0.14 -0.04 4.32 4.37 3sliA1 THR 384 HG23 -0.24 0.01 -0.06 -0.04 1.22 0.88 3sliA1 LYS 385 H 0.03 0.36 -0.04 -0.55 8.42 8.21 3sliA1 LYS 385 HA 0.03 -0.04 0.26 -0.75 4.32 3.83 3sliA1 LYS 385 HB2 -0.02 0.23 0.15 -0.04 1.87 2.19 3sliA1 LYS 385 HB3 -0.00 -0.10 0.16 -0.04 1.79 1.81 3sliA1 LYS 385 HG2 -0.00 0.05 -0.41 -0.04 1.46 1.06 3sliA1 LYS 385 HG3 -0.00 -0.02 -0.08 -0.04 1.46 1.32 3sliA1 LYS 385 HD2 0.02 -0.13 -0.01 -0.04 1.69 1.53 3sliA1 LYS 385 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 3sliA1 LYS 385 HE2 0.01 0.10 -0.03 -0.04 2.99 3.03 3sliA1 LYS 385 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 3sliA1 ARG 386 H -0.01 -0.05 -0.51 -0.55 8.46 7.33 3sliA1 ARG 386 HA -0.14 0.14 0.54 -0.75 4.34 4.13 3sliA1 ARG 386 HB2 -0.16 0.05 0.02 -0.04 1.90 1.77 3sliA1 ARG 386 HB3 -0.10 -0.09 0.05 -0.04 1.80 1.62 3sliA1 ARG 386 HG2 -1.21 0.01 -0.27 -0.04 1.67 0.16 3sliA1 ARG 386 HG3 -0.35 -0.03 -0.01 -0.04 1.67 1.24 3sliA1 ARG 386 HD2 -0.24 0.07 -0.04 -0.04 3.22 2.96 3sliA1 ARG 386 HD3 -0.85 -0.02 -0.07 -0.04 3.22 2.25 3sliA1 ILE 387 H -0.24 0.56 0.45 -0.55 8.25 8.47 3sliA1 ILE 387 HA 0.08 0.28 1.19 -0.75 4.18 4.96 3sliA1 ILE 387 HB 0.18 0.06 0.09 -0.04 1.89 2.18 3sliA1 ILE 387 HG12 -0.27 0.06 0.16 -0.04 1.49 1.41 3sliA1 ILE 387 HG13 -0.18 -0.02 -0.18 -0.04 1.21 0.78 3sliA1 ILE 387 HG23 0.06 0.01 -0.09 -0.04 0.93 0.87 3sliA1 ILE 387 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.67 3sliA1 PHE 388 H 0.43 0.64 0.40 -0.55 8.34 9.25 3sliA1 PHE 388 HA 0.22 0.25 1.13 -0.75 4.62 5.46 3sliA1 PHE 388 HB2 0.23 -0.06 -0.05 -0.04 3.15 3.23 3sliA1 PHE 388 HB3 -0.38 0.07 -0.05 -0.04 3.06 2.66 3sliA1 PHE 388 HD2 0.25 0.08 -0.22 -0.04 7.28 7.35 3sliA1 PHE 388 HE2 0.19 -0.01 -0.18 -0.04 7.38 7.35 3sliA1 PHE 388 HZ 0.13 0.14 -0.18 -0.04 7.32 7.37 3sliA1 LEU 389 H 0.06 0.58 0.32 -0.55 8.37 8.80 3sliA1 LEU 389 HA 0.13 0.31 1.02 -0.75 4.35 5.05 3sliA1 LEU 389 HB2 -0.16 -0.03 -0.07 -0.04 1.64 1.33 3sliA1 LEU 389 HB3 -0.48 -0.05 0.09 -0.04 1.64 1.15 3sliA1 LEU 389 HG -0.23 0.02 -0.36 -0.04 1.64 1.03 3sliA1 LEU 389 HD13 0.03 0.03 -0.06 -0.04 0.93 0.89 3sliA1 LEU 389 HD23 -0.62 -0.02 -0.19 -0.04 0.89 0.03 3sliA1 PHE 390 H 0.28 0.66 0.34 -0.55 8.34 9.07 3sliA1 PHE 390 HA -0.01 0.36 1.12 -0.75 4.62 5.34 3sliA1 PHE 390 HB2 0.00 -0.03 0.00 -0.04 3.15 3.09 3sliA1 PHE 390 HB3 -0.05 0.02 0.06 -0.04 3.06 3.04 3sliA1 PHE 390 HD2 -0.07 0.09 -0.18 -0.04 7.28 7.08 3sliA1 PHE 390 HE2 -0.40 -0.03 -0.23 -0.04 7.38 6.68 3sliA1 PHE 390 HZ -0.23 -0.04 -0.21 -0.04 7.32 6.79 3sliA1 ALA 391 H 0.13 0.54 0.33 -0.55 8.40 8.86 3sliA1 ALA 391 HA 0.09 0.41 0.51 -0.75 4.34 4.59 3sliA1 ALA 391 HB3 0.05 -0.02 -0.24 -0.04 1.41 1.16 3sliA1 ASP 392 H 0.06 0.74 0.37 -0.55 8.40 9.02 3sliA1 ASP 392 HA 0.03 0.18 0.87 -0.75 4.63 4.96 3sliA1 ASP 392 HB2 -0.01 -0.07 0.14 -0.04 2.71 2.74 3sliA1 ASP 392 HB3 -0.03 0.04 0.03 -0.04 2.70 2.71 3sliA1 LEU 393 H 0.01 0.65 0.26 -0.55 8.37 8.74 3sliA1 LEU 393 HA -0.37 0.19 0.91 -0.75 4.35 4.33 3sliA1 LEU 393 HB2 -0.13 -0.02 -0.09 -0.04 1.64 1.37 3sliA1 LEU 393 HB3 -0.06 -0.08 -0.02 -0.04 1.64 1.44 3sliA1 LEU 393 HG -0.66 -0.01 -0.11 -0.04 1.64 0.82 3sliA1 LEU 393 HD13 -0.84 0.01 -0.33 -0.04 0.93 -0.27 3sliA1 LEU 393 HD23 -0.40 -0.02 -0.12 -0.04 0.89 0.31 3sliA1 MET 394 H -0.20 0.75 0.24 -0.55 8.47 8.71 3sliA1 MET 394 HA -0.07 0.21 0.86 -0.75 4.52 4.76 3sliA1 MET 394 HB2 -0.11 -0.13 0.10 -0.04 2.15 1.97 3sliA1 MET 394 HB3 -0.10 0.33 -0.10 -0.04 2.03 2.11 3sliA1 MET 394 HG2 -0.08 -0.06 -0.36 -0.04 2.63 2.09 3sliA1 MET 394 HG3 -0.08 -0.10 -0.18 -0.04 2.56 2.15 3sliA1 MET 394 HE3 -0.10 -0.04 -0.17 -0.04 2.10 1.74 3sliA1 PRO 395 HA -0.06 -0.04 0.49 -0.51 4.44 4.32 3sliA1 PRO 395 HB2 0.03 0.08 -0.10 -0.04 2.28 2.25 3sliA1 PRO 395 HB3 0.16 -0.01 0.06 -0.04 2.02 2.19 3sliA1 PRO 395 HG2 0.27 0.24 0.08 -0.04 2.03 2.58 3sliA1 PRO 395 HG3 0.32 -0.10 0.00 -0.04 2.03 2.21 3sliA1 PRO 395 HD2 0.01 0.10 0.06 -0.04 3.68 3.81 3sliA1 PRO 395 HD3 0.08 0.21 0.26 -0.04 3.65 4.15 3sliA1 ALA 396 H -0.04 0.45 0.20 -0.55 8.40 8.46 3sliA1 ALA 396 HA -0.18 -0.01 -0.26 -0.75 4.34 3.14 3sliA1 ALA 396 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 3sliA1 GLY 397 H -0.20 0.32 -0.07 -0.55 8.43 7.94 3sliA1 GLY 397 HA2 -0.16 0.05 0.29 -0.51 4.01 3.68 3sliA1 GLY 397 HA3 -0.12 0.05 0.43 -0.51 4.01 3.86 3sliA1 ILE 398 H -0.12 0.47 -0.28 -0.55 8.25 7.77 3sliA1 ILE 398 HA -0.09 0.18 0.82 -0.75 4.18 4.34 3sliA1 ILE 398 HB -0.07 0.03 -0.16 -0.04 1.89 1.65 3sliA1 ILE 398 HG12 -0.07 0.17 -0.45 -0.04 1.49 1.09 3sliA1 ILE 398 HG13 -0.07 -0.07 -0.19 -0.04 1.21 0.85 3sliA1 ILE 398 HG23 -0.07 -0.02 -0.34 -0.04 0.93 0.46 3sliA1 ILE 398 HD13 -0.09 0.05 -0.14 -0.04 0.88 0.66 3sliA1 GLY 399 H -0.08 0.26 0.05 -0.55 8.43 8.12 3sliA1 GLY 399 HA2 -0.10 0.05 0.34 -0.51 4.01 3.79 3sliA1 GLY 399 HA3 -0.10 0.32 0.11 -0.51 4.01 3.83 3sliA1 SER 400 H -0.14 0.14 0.05 -0.55 8.46 7.96 3sliA1 SER 400 HA -0.23 0.10 0.33 -0.75 4.49 3.94 3sliA1 SER 400 HB2 -0.27 -0.03 0.08 -0.04 3.95 3.68 3sliA1 SER 400 HB3 -0.30 0.02 -0.00 -0.04 3.93 3.61 3sliA1 SER 401 H -0.11 0.06 -0.21 -0.55 8.46 7.66 3sliA1 SER 401 HA -0.00 0.12 0.43 -0.75 4.49 4.28 3sliA1 SER 401 HB2 -0.02 0.02 0.04 -0.04 3.95 3.95 3sliA1 SER 401 HB3 -0.05 -0.04 0.04 -0.04 3.93 3.84 3sliA1 ASN 402 H -0.05 0.12 -0.35 -0.55 8.53 7.70 3sliA1 ASN 402 HA -0.01 0.25 0.97 -0.75 4.76 5.21 3sliA1 ASN 402 HB2 -0.04 0.00 0.17 -0.04 2.88 2.97 3sliA1 ASN 402 HB3 -0.04 -0.05 -0.07 -0.04 2.79 2.58 3sliA1 ASN 402 HD21 -0.08 0.51 0.23 -0.04 7.03 7.65 3sliA1 ASN 402 HD22 -0.06 -0.08 0.08 -0.04 7.74 7.64 3sliA1 ALA 403 H -0.00 0.16 -0.22 -0.55 8.40 7.80 3sliA1 ALA 403 HA -0.07 0.15 0.57 -0.75 4.34 4.23 3sliA1 ALA 403 HB3 0.01 -0.02 0.07 -0.04 1.41 1.44 3sliA1 SER 404 H -0.16 0.59 0.32 -0.55 8.46 8.65 3sliA1 SER 404 HA -0.04 0.01 0.61 -0.75 4.49 4.33 3sliA1 SER 404 HB2 -0.61 -0.06 -0.18 -0.04 3.95 3.06 3sliA1 SER 404 HB3 -0.10 -0.02 -0.03 -0.04 3.93 3.74 3sliA1 VAL 405 H 0.06 0.01 0.15 -0.55 8.24 7.91 3sliA1 VAL 405 HA 0.05 0.31 0.60 -0.75 4.13 4.34 3sliA1 VAL 405 HB 0.06 -0.11 0.11 -0.04 2.12 2.14 3sliA1 VAL 405 HG13 0.02 0.02 -0.35 -0.04 0.97 0.61 3sliA1 VAL 405 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.89 3sliA1 GLY 406 H 0.06 0.66 0.23 -0.55 8.43 8.83 3sliA1 GLY 406 HA2 -0.02 0.11 0.42 -0.51 4.01 4.02 3sliA1 GLY 406 HA3 -0.02 0.03 0.68 -0.51 4.01 4.19 3sliA1 SER 407 H -0.07 0.05 0.18 -0.55 8.46 8.06 3sliA1 SER 407 HA 0.00 0.21 0.45 -0.75 4.49 4.40 3sliA1 SER 407 HB2 0.07 0.06 0.03 -0.04 3.95 4.07 3sliA1 SER 407 HB3 0.00 0.09 -0.01 -0.04 3.93 3.97 3sliA1 GLY 408 H -0.20 0.07 -0.02 -0.55 8.43 7.74 3sliA1 GLY 408 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.74 3sliA1 GLY 408 HA3 0.20 0.22 0.62 -0.51 4.01 4.54 3sliA1 PHE 409 H 0.19 0.02 -0.22 -0.55 8.34 7.78 3sliA1 PHE 409 HA 0.05 0.21 0.94 -0.75 4.62 5.07 3sliA1 PHE 409 HB2 -0.01 0.03 -0.08 -0.04 3.15 3.04 3sliA1 PHE 409 HB3 0.01 -0.06 -0.10 -0.04 3.06 2.87 3sliA1 PHE 409 HD2 0.04 0.06 -0.50 -0.04 7.28 6.84 3sliA1 PHE 409 HE2 0.13 0.03 -0.19 -0.04 7.38 7.32 3sliA1 PHE 409 HZ 0.09 -0.02 -0.17 -0.04 7.32 7.17 3sliA1 LYS 410 H 0.19 0.67 0.32 -0.55 8.42 9.05 3sliA1 LYS 410 HA 0.05 0.11 0.81 -0.75 4.32 4.53 3sliA1 LYS 410 HB2 0.04 0.05 -0.08 -0.04 1.87 1.84 3sliA1 LYS 410 HB3 0.11 0.03 0.02 -0.04 1.79 1.90 3sliA1 LYS 410 HG2 0.08 0.01 -0.46 -0.04 1.46 1.05 3sliA1 LYS 410 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.44 3sliA1 LYS 410 HD2 0.08 -0.04 -0.19 -0.04 1.69 1.50 3sliA1 LYS 410 HD3 0.05 -0.03 -0.13 -0.04 1.68 1.53 3sliA1 LYS 410 HE2 0.05 -0.04 -0.00 -0.04 2.99 2.96 3sliA1 LYS 410 HE3 0.08 0.02 -0.03 -0.04 2.99 3.01 3sliA1 GLU 411 H 0.04 0.16 0.10 -0.55 8.60 8.35 3sliA1 GLU 411 HA 0.01 0.28 0.75 -0.75 4.29 4.58 3sliA1 GLU 411 HB2 0.01 0.02 -0.06 -0.04 2.09 2.01 3sliA1 GLU 411 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 3sliA1 GLU 411 HG2 -0.01 -0.17 -0.40 -0.04 2.34 1.72 3sliA1 GLU 411 HG3 -0.04 0.06 -0.57 -0.04 2.34 1.75 3sliA1 VAL 412 H 0.04 0.80 0.21 -0.55 8.24 8.74 3sliA1 VAL 412 HA 0.06 0.11 0.78 -0.75 4.13 4.32 3sliA1 VAL 412 HB 0.30 0.04 0.04 -0.04 2.12 2.45 3sliA1 VAL 412 HG13 0.06 -0.00 -0.10 -0.04 0.97 0.89 3sliA1 VAL 412 HG23 0.10 0.00 -0.29 -0.04 0.95 0.72 3sliA1 ASN 413 H 0.04 0.18 0.09 -0.55 8.53 8.30 3sliA1 ASN 413 HA 0.03 0.04 0.33 -0.75 4.76 4.40 3sliA1 ASN 413 HB2 0.08 0.18 0.02 -0.04 2.88 3.13 3sliA1 ASN 413 HB3 0.04 0.01 0.21 -0.04 2.79 3.00 3sliA1 ASN 413 HD21 0.01 0.04 -0.05 -0.04 7.03 7.00 3sliA1 ASN 413 HD22 0.04 0.01 -0.07 -0.04 7.74 7.68 3sliA1 GLY 414 H 0.01 0.05 -0.33 -0.55 8.43 7.62 3sliA1 GLY 414 HA2 -0.01 -0.01 0.21 -0.51 4.01 3.69 3sliA1 GLY 414 HA3 -0.01 0.10 0.36 -0.51 4.01 3.95 3sliA1 LYS 415 H -0.07 0.41 -0.66 -0.55 8.42 7.55 3sliA1 LYS 415 HA -0.15 0.13 0.86 -0.75 4.32 4.40 3sliA1 LYS 415 HB2 -0.12 0.02 -0.02 -0.04 1.87 1.71 3sliA1 LYS 415 HB3 -0.47 0.04 0.04 -0.04 1.79 1.36 3sliA1 LYS 415 HG2 -0.51 0.15 -0.08 -0.04 1.46 0.98 3sliA1 LYS 415 HG3 -0.16 -0.03 0.06 -0.04 1.46 1.29 3sliA1 LYS 415 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 3sliA1 LYS 415 HD3 -0.08 -0.04 -0.03 -0.04 1.68 1.49 3sliA1 LYS 415 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 3sliA1 LYS 415 HE3 0.07 -0.06 0.01 -0.04 2.99 2.96 3sliA1 LYS 416 H -0.18 0.14 0.13 -0.55 8.42 7.95 3sliA1 LYS 416 HA -0.05 0.17 0.64 -0.75 4.32 4.32 3sliA1 LYS 416 HB2 -0.13 -0.04 0.11 -0.04 1.87 1.77 3sliA1 LYS 416 HB3 -0.01 0.03 -0.09 -0.04 1.79 1.68 3sliA1 LYS 416 HG2 -0.01 -0.04 -0.19 -0.04 1.46 1.18 3sliA1 LYS 416 HG3 -0.06 -0.04 -0.10 -0.04 1.46 1.21 3sliA1 LYS 416 HD2 -0.11 -0.07 -0.06 -0.04 1.69 1.41 3sliA1 LYS 416 HD3 -0.20 0.22 0.00 -0.04 1.68 1.67 3sliA1 LYS 416 HE2 -0.04 0.06 -0.03 -0.04 2.99 2.94 3sliA1 LYS 416 HE3 -0.02 -0.04 -0.07 -0.04 2.99 2.81 3sliA1 TYR 417 H 0.20 0.62 0.37 -0.55 8.29 8.93 3sliA1 TYR 417 HA 0.22 0.16 0.92 -0.75 4.56 5.11 3sliA1 TYR 417 HB2 0.05 -0.04 0.00 -0.04 3.06 3.04 3sliA1 TYR 417 HB3 0.05 0.16 0.03 -0.04 2.98 3.18 3sliA1 TYR 417 HD2 0.03 0.05 0.03 -0.04 7.15 7.22 3sliA1 TYR 417 HE2 -0.03 -0.02 -0.02 -0.04 6.85 6.74 3sliA1 LEU 418 H 0.14 0.18 0.21 -0.55 8.37 8.35 3sliA1 LEU 418 HA -0.71 0.17 0.57 -0.75 4.35 3.62 3sliA1 LEU 418 HB2 -0.04 -0.06 0.21 -0.04 1.64 1.71 3sliA1 LEU 418 HB3 -0.19 0.06 -0.03 -0.04 1.64 1.44 3sliA1 LEU 418 HG -0.50 -0.03 0.02 -0.04 1.64 1.09 3sliA1 LEU 418 HD13 -0.18 -0.02 0.00 -0.04 0.93 0.69 3sliA1 LEU 418 HD23 -0.60 0.04 0.02 -0.04 0.89 0.31 3sliA1 LYS 419 H -0.12 0.51 0.39 -0.55 8.42 8.64 3sliA1 LYS 419 HA 0.09 0.20 1.01 -0.75 4.32 4.86 3sliA1 LYS 419 HB2 0.17 0.09 0.08 -0.04 1.87 2.16 3sliA1 LYS 419 HB3 0.05 -0.06 -0.02 -0.04 1.79 1.71 3sliA1 LYS 419 HG2 -0.09 0.19 -0.10 -0.04 1.46 1.42 3sliA1 LYS 419 HG3 0.01 -0.04 -0.16 -0.04 1.46 1.23 3sliA1 LYS 419 HD2 0.00 0.07 -0.06 -0.04 1.69 1.66 3sliA1 LYS 419 HD3 -0.11 0.01 -0.31 -0.04 1.68 1.23 3sliA1 LYS 419 HE2 -0.81 -0.10 -0.10 -0.04 2.99 1.93 3sliA1 LYS 419 HE3 -0.74 0.00 -0.07 -0.04 2.99 2.14 3sliA1 LEU 420 H 0.23 0.57 0.14 -0.55 8.37 8.77 3sliA1 LEU 420 HA 0.28 0.37 0.77 -0.75 4.35 5.01 3sliA1 LEU 420 HB2 0.11 -0.12 -0.26 -0.04 1.64 1.33 3sliA1 LEU 420 HB3 0.24 -0.03 -0.26 -0.04 1.64 1.55 3sliA1 LEU 420 HG -0.02 -0.01 -0.65 -0.04 1.64 0.92 3sliA1 LEU 420 HD13 -0.27 -0.02 -0.29 -0.04 0.93 0.31 3sliA1 LEU 420 HD23 -0.05 0.05 -0.36 -0.04 0.89 0.49 3sliA1 ARG 421 H 0.16 0.59 0.17 -0.55 8.46 8.82 3sliA1 ARG 421 HA 0.05 0.10 1.01 -0.75 4.34 4.74 3sliA1 ARG 421 HB2 -1.37 -0.05 -0.25 -0.04 1.90 0.18 3sliA1 ARG 421 HB3 -0.31 0.09 0.04 -0.04 1.80 1.58 3sliA1 ARG 421 HG2 -0.17 0.07 -0.54 -0.04 1.67 0.99 3sliA1 ARG 421 HG3 -0.26 0.07 -0.12 -0.04 1.67 1.31 3sliA1 ARG 421 HD2 -0.40 0.00 -0.28 -0.04 3.22 2.50 3sliA1 ARG 421 HD3 -0.21 -0.01 -0.17 -0.04 3.22 2.80 3sliA1 TRP 422 H 0.29 0.11 0.19 -0.55 7.97 8.01 3sliA1 TRP 422 HA -0.69 0.17 0.65 -0.75 4.62 3.99 3sliA1 TRP 422 HB2 -0.54 -0.00 0.12 -0.04 3.23 2.76 3sliA1 TRP 422 HB3 -0.11 -0.03 0.18 -0.04 3.23 3.23 3sliA1 TRP 422 HD1 -0.20 0.02 -0.12 -0.04 7.22 6.87 3sliA1 TRP 422 HE1 -0.28 0.05 -0.02 -0.04 10.20 9.91 3sliA1 TRP 422 HE3 -2.50 0.00 -0.01 -0.04 7.59 5.04 3sliA1 TRP 422 HZ2 -0.07 0.01 -0.00 -0.04 7.44 7.35 3sliA1 TRP 422 HZ3 -1.30 -0.05 -0.09 -0.04 7.13 5.65 3sliA1 TRP 422 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 3sliA1 HIS 423 H -0.83 0.68 0.35 -0.55 8.41 8.06 3sliA1 HIS 423 HA -0.36 0.12 0.25 -0.75 4.63 3.88 3sliA1 HIS 423 HB2 -0.38 0.01 0.11 -0.04 3.26 2.97 3sliA1 HIS 423 HB3 -0.52 0.16 0.15 -0.04 3.20 2.95 3sliA1 HIS 423 HD2 -0.33 0.01 -0.09 -0.04 6.97 6.51 3sliA1 HIS 423 HE1 -1.15 -0.06 0.03 -0.04 7.75 6.52 3sliA1 LYS 424 H -1.32 -0.04 -0.47 -0.55 8.42 6.03 3sliA1 LYS 424 HA -0.30 0.25 0.88 -0.75 4.32 4.39 3sliA1 LYS 424 HB2 0.02 -0.06 0.00 -0.04 1.87 1.80 3sliA1 LYS 424 HB3 -0.09 -0.01 0.14 -0.04 1.79 1.80 3sliA1 LYS 424 HG2 -0.52 0.09 -0.10 -0.04 1.46 0.89 3sliA1 LYS 424 HG3 -1.43 -0.06 -0.07 -0.04 1.46 -0.13 3sliA1 LYS 424 HD2 -0.06 0.01 0.01 -0.04 1.69 1.61 3sliA1 LYS 424 HD3 -0.09 -0.00 -0.01 -0.04 1.68 1.53 3sliA1 LYS 424 HE2 0.44 -0.02 -0.01 -0.04 2.99 3.36 3sliA1 LYS 424 HE3 0.28 0.00 -0.01 -0.04 2.99 3.22 3sliA1 ASP 425 H -0.09 0.56 -0.13 -0.55 8.40 8.19 3sliA1 ASP 425 HA 0.06 0.06 0.67 -0.75 4.63 4.67 3sliA1 ASP 425 HB2 0.05 0.23 0.16 -0.04 2.71 3.10 3sliA1 ASP 425 HB3 0.06 -0.15 0.25 -0.04 2.70 2.81 3sliA1 ALA 426 H 0.02 0.03 0.16 -0.55 8.40 8.06 3sliA1 ALA 426 HA -0.00 0.12 0.45 -0.75 4.34 4.14 3sliA1 ALA 426 HB3 0.02 -0.00 0.08 -0.04 1.41 1.46 3sliA1 GLY 427 H -0.00 0.12 0.14 -0.55 8.43 8.14 3sliA1 GLY 427 HA2 -0.02 0.15 0.26 -0.51 4.01 3.89 3sliA1 GLY 427 HA3 0.01 0.02 0.32 -0.51 4.01 3.85 3sliA1 ARG 428 H 0.05 -0.04 -0.50 -0.55 8.46 7.42 3sliA1 ARG 428 HA 0.29 0.28 0.82 -0.75 4.34 4.97 3sliA1 ARG 428 HB2 0.24 0.01 0.16 -0.04 1.90 2.28 3sliA1 ARG 428 HB3 0.17 0.07 -0.08 -0.04 1.80 1.92 3sliA1 ARG 428 HG2 0.08 -0.09 -0.07 -0.04 1.67 1.55 3sliA1 ARG 428 HG3 0.10 -0.02 -0.08 -0.04 1.67 1.63 3sliA1 ARG 428 HD2 0.09 0.04 -0.03 -0.04 3.22 3.28 3sliA1 ARG 428 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.19 3sliA1 ALA 429 H -0.06 0.68 -0.15 -0.55 8.40 8.32 3sliA1 ALA 429 HA 0.09 0.15 0.78 -0.75 4.34 4.61 3sliA1 ALA 429 HB3 0.03 -0.01 0.14 -0.04 1.41 1.53 3sliA1 TYR 430 H 0.31 0.33 -0.05 -0.55 8.29 8.32 3sliA1 TYR 430 HA 0.19 0.20 0.60 -0.75 4.56 4.79 3sliA1 TYR 430 HB2 0.07 0.00 0.10 -0.04 3.06 3.19 3sliA1 TYR 430 HB3 0.10 -0.01 -0.07 -0.04 2.98 2.96 3sliA1 TYR 430 HD2 0.16 0.02 -0.36 -0.04 7.15 6.94 3sliA1 TYR 430 HE2 0.20 0.11 -0.26 -0.04 6.85 6.86 3sliA1 ASP 431 H 0.20 0.28 0.03 -0.55 8.40 8.36 3sliA1 ASP 431 HA 0.02 0.20 0.74 -0.75 4.63 4.83 3sliA1 ASP 431 HB2 -0.16 0.02 0.11 -0.04 2.71 2.63 3sliA1 ASP 431 HB3 -0.20 -0.14 0.22 -0.04 2.70 2.54 3sliA1 TYR 432 H 0.31 0.44 -0.03 -0.55 8.29 8.46 3sliA1 TYR 432 HA 0.07 0.15 1.08 -0.75 4.56 5.10 3sliA1 TYR 432 HB2 0.13 -0.01 -0.07 -0.04 3.06 3.06 3sliA1 TYR 432 HB3 -0.03 0.08 0.05 -0.04 2.98 3.04 3sliA1 TYR 432 HD2 0.13 0.09 -0.16 -0.04 7.15 7.17 3sliA1 TYR 432 HE2 0.05 -0.01 -0.00 -0.04 6.85 6.84 3sliA1 THR 433 H 0.13 0.42 0.28 -0.55 8.28 8.55 3sliA1 THR 433 HA 0.07 0.32 0.83 -0.75 4.39 4.85 3sliA1 THR 433 HB 0.03 0.05 -0.14 -0.04 4.32 4.21 3sliA1 THR 433 HG23 0.12 0.01 -0.31 -0.04 1.22 0.99 3sliA1 ILE 434 H 0.03 0.60 0.17 -0.55 8.25 8.49 3sliA1 ILE 434 HA -0.03 0.16 0.71 -0.75 4.18 4.26 3sliA1 ILE 434 HB 0.08 -0.07 0.19 -0.04 1.89 2.05 3sliA1 ILE 434 HG12 -0.05 0.00 -0.18 -0.04 1.49 1.22 3sliA1 ILE 434 HG13 -0.03 0.02 -0.22 -0.04 1.21 0.93 3sliA1 ILE 434 HG23 0.05 0.03 -0.14 -0.04 0.93 0.83 3sliA1 ILE 434 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.78 3sliA1 ARG 435 H -0.07 0.75 0.12 -0.55 8.46 8.71 3sliA1 ARG 435 HA -0.41 0.20 0.86 -0.75 4.34 4.23 3sliA1 ARG 435 HB2 -0.38 0.10 0.05 -0.04 1.90 1.62 3sliA1 ARG 435 HB3 -0.64 -0.15 0.15 -0.04 1.80 1.13 3sliA1 ARG 435 HG2 -1.52 0.04 -0.31 -0.04 1.67 -0.16 3sliA1 ARG 435 HG3 -0.54 0.01 -0.26 -0.04 1.67 0.85 3sliA1 ARG 435 HD2 -1.67 0.01 -0.10 -0.04 3.22 1.43 3sliA1 ARG 435 HD3 -0.96 0.02 -0.08 -0.04 3.22 2.15 3sliA1 GLU 436 H -0.08 0.12 0.11 -0.55 8.60 8.21 3sliA1 GLU 436 HA 0.07 0.03 0.44 -0.75 4.29 4.07 3sliA1 GLU 436 HB2 0.02 0.01 0.12 -0.04 2.09 2.21 3sliA1 GLU 436 HB3 0.04 0.02 0.02 -0.04 1.99 2.03 3sliA1 GLU 436 HG2 0.06 0.03 0.05 -0.04 2.34 2.44 3sliA1 GLU 436 HG3 0.10 0.01 0.08 -0.04 2.34 2.49 3sliA1 LYS 437 H 0.03 0.13 0.21 -0.55 8.42 8.24 3sliA1 LYS 437 HA -0.01 0.02 0.36 -0.75 4.32 3.94 3sliA1 LYS 437 HB2 0.01 0.13 -0.29 -0.04 1.87 1.69 3sliA1 LYS 437 HB3 -0.02 0.01 0.25 -0.04 1.79 2.00 3sliA1 LYS 437 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 3sliA1 LYS 437 HG3 -0.01 0.01 0.07 -0.04 1.46 1.48 3sliA1 LYS 437 HD2 0.02 -0.12 0.00 -0.04 1.69 1.55 3sliA1 LYS 437 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 3sliA1 LYS 437 HE2 0.00 0.01 0.04 -0.04 2.99 3.01 3sliA1 LYS 437 HE3 0.00 0.01 0.11 -0.04 2.99 3.07 3sliA1 GLY 438 H -0.00 0.22 -0.14 -0.55 8.43 7.96 3sliA1 GLY 438 HA2 -0.04 0.02 0.26 -0.51 4.01 3.75 3sliA1 GLY 438 HA3 -0.07 0.23 0.44 -0.51 4.01 4.10 3sliA1 VAL 439 H 0.02 0.30 -0.68 -0.55 8.24 7.33 3sliA1 VAL 439 HA 0.00 0.08 0.57 -0.75 4.13 4.03 3sliA1 VAL 439 HB 0.18 -0.02 0.01 -0.04 2.12 2.24 3sliA1 VAL 439 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.81 3sliA1 VAL 439 HG23 0.01 0.01 -0.00 -0.04 0.95 0.92 3sliA1 ILE 440 H 0.01 0.54 0.32 -0.55 8.25 8.56 3sliA1 ILE 440 HA 0.00 0.29 0.92 -0.75 4.18 4.63 3sliA1 ILE 440 HB -0.12 -0.05 0.02 -0.04 1.89 1.70 3sliA1 ILE 440 HG12 -0.20 0.04 -0.20 -0.04 1.49 1.09 3sliA1 ILE 440 HG13 -0.08 0.07 -0.18 -0.04 1.21 0.98 3sliA1 ILE 440 HG23 -0.54 -0.02 -0.21 -0.04 0.93 0.13 3sliA1 ILE 440 HD13 -0.43 -0.03 -0.22 -0.04 0.88 0.16 3sliA1 TYR 441 H 0.18 0.65 0.32 -0.55 8.29 8.89 3sliA1 TYR 441 HA 0.01 0.14 0.93 -0.75 4.56 4.89 3sliA1 TYR 441 HB2 -0.09 -0.00 -0.05 -0.04 3.06 2.87 3sliA1 TYR 441 HB3 -0.05 0.05 -0.36 -0.04 2.98 2.58 3sliA1 TYR 441 HD2 -0.07 0.04 -0.47 -0.04 7.15 6.61 3sliA1 TYR 441 HE2 -0.05 0.07 -0.09 -0.04 6.85 6.74 3sliA1 ASN 442 H 0.05 0.76 0.16 -0.55 8.53 8.95 3sliA1 ASN 442 HA -0.33 0.14 0.74 -0.75 4.76 4.55 3sliA1 ASN 442 HB2 0.04 0.07 0.10 -0.04 2.88 3.04 3sliA1 ASN 442 HB3 -0.03 -0.03 0.24 -0.04 2.79 2.92 3sliA1 ASN 442 HD21 -0.12 0.01 0.03 -0.04 7.03 6.91 3sliA1 ASN 442 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 3sliA1 ASP 443 H -0.20 0.72 0.34 -0.55 8.40 8.72 3sliA1 ASP 443 HA 0.01 0.08 0.46 -0.75 4.63 4.42 3sliA1 ASP 443 HB2 -0.05 0.08 0.04 -0.04 2.71 2.74 3sliA1 ASP 443 HB3 0.00 0.00 -0.03 -0.04 2.70 2.63 3sliA1 ALA 444 H -0.14 0.13 -0.01 -0.55 8.40 7.84 3sliA1 ALA 444 HA -0.03 0.12 0.40 -0.75 4.34 4.07 3sliA1 ALA 444 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.38 3sliA1 THR 445 H -0.05 0.01 -0.22 -0.55 8.28 7.47 3sliA1 THR 445 HA -0.01 0.21 0.75 -0.75 4.39 4.59 3sliA1 THR 445 HB -0.01 0.04 0.10 -0.04 4.32 4.40 3sliA1 THR 445 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10 3sliA1 ASN 446 H 0.01 0.13 -0.37 -0.55 8.53 7.76 3sliA1 ASN 446 HA 0.11 0.01 0.27 -0.75 4.76 4.40 3sliA1 ASN 446 HB2 0.04 0.04 -0.28 -0.04 2.88 2.63 3sliA1 ASN 446 HB3 0.05 0.08 0.11 -0.04 2.79 2.99 3sliA1 ASN 446 HD21 0.04 -0.06 0.02 -0.04 7.03 6.99 3sliA1 ASN 446 HD22 0.07 0.01 0.08 -0.04 7.74 7.86 3sliA1 GLN 447 H 0.02 0.02 -0.28 -0.55 8.47 7.69 3sliA1 GLN 447 HA -0.04 0.23 0.88 -0.75 4.36 4.67 3sliA1 GLN 447 HB2 -0.03 -0.14 0.02 -0.04 2.15 1.95 3sliA1 GLN 447 HB3 -0.07 0.09 0.02 -0.04 2.02 2.02 3sliA1 GLN 447 HG2 -0.00 0.27 -0.18 -0.04 2.40 2.45 3sliA1 GLN 447 HG3 -0.02 -0.07 -0.02 -0.04 2.39 2.24 3sliA1 GLN 447 HE21 0.01 -0.06 0.00 -0.04 6.97 6.88 3sliA1 GLN 447 HE22 0.01 0.08 -0.03 -0.04 7.69 7.71 3sliA1 PRO 448 HA -0.85 0.04 0.51 -0.51 4.44 3.62 3sliA1 PRO 448 HB2 -0.32 0.14 0.04 -0.04 2.28 2.10 3sliA1 PRO 448 HB3 -0.90 -0.01 0.07 -0.04 2.02 1.14 3sliA1 PRO 448 HG2 -0.19 0.01 0.07 -0.04 2.03 1.89 3sliA1 PRO 448 HG3 -0.20 0.03 0.07 -0.04 2.03 1.89 3sliA1 PRO 448 HD2 -0.15 0.08 0.25 -0.04 3.68 3.82 3sliA1 PRO 448 HD3 -0.36 0.16 0.17 -0.04 3.65 3.59 3sliA1 THR 449 H -0.13 0.64 0.40 -0.55 8.28 8.64 3sliA1 THR 449 HA 0.02 0.16 0.84 -0.75 4.39 4.65 3sliA1 THR 449 HB 0.12 0.02 0.01 -0.04 4.32 4.43 3sliA1 THR 449 HG23 0.15 -0.15 0.09 -0.04 1.22 1.28 3sliA1 GLU 450 H 0.18 0.13 0.18 -0.55 8.60 8.54 3sliA1 GLU 450 HA -0.03 0.17 0.63 -0.75 4.29 4.31 3sliA1 GLU 450 HB2 -0.01 0.02 0.13 -0.04 2.09 2.20 3sliA1 GLU 450 HB3 -0.24 -0.00 0.08 -0.04 1.99 1.79 3sliA1 GLU 450 HG2 -0.04 -0.13 0.17 -0.04 2.34 2.30 3sliA1 GLU 450 HG3 0.04 0.05 0.09 -0.04 2.34 2.48 3sliA1 PHE 451 H 0.37 0.00 -0.24 -0.55 8.34 7.92 3sliA1 PHE 451 HA 0.08 0.34 1.08 -0.75 4.62 5.36 3sliA1 PHE 451 HB2 -0.01 -0.05 0.04 -0.04 3.15 3.09 3sliA1 PHE 451 HB3 0.09 0.05 0.12 -0.04 3.06 3.29 3sliA1 PHE 451 HD2 0.19 -0.06 -0.00 -0.04 7.28 7.37 3sliA1 PHE 451 HE2 0.11 0.00 -0.03 -0.04 7.38 7.42 3sliA1 PHE 451 HZ 0.23 0.03 -0.02 -0.04 7.32 7.51 3sliA1 ARG 452 H 0.21 0.43 0.41 -0.55 8.46 8.96 3sliA1 ARG 452 HA 0.02 0.19 0.67 -0.75 4.34 4.47 3sliA1 ARG 452 HB2 -0.05 0.14 -0.10 -0.04 1.90 1.85 3sliA1 ARG 452 HB3 -0.02 0.03 -0.25 -0.04 1.80 1.52 3sliA1 ARG 452 HG2 -0.04 -0.14 -0.17 -0.04 1.67 1.29 3sliA1 ARG 452 HG3 -0.13 -0.00 -0.38 -0.04 1.67 1.12 3sliA1 ARG 452 HD2 -0.13 0.17 -0.08 -0.04 3.22 3.15 3sliA1 ARG 452 HD3 -0.14 -0.06 -0.11 -0.04 3.22 2.88 3sliA1 VAL 453 H -0.03 0.55 0.31 -0.55 8.24 8.52 3sliA1 VAL 453 HA 0.16 0.38 0.97 -0.75 4.13 4.88 3sliA1 VAL 453 HB -0.05 -0.16 0.03 -0.04 2.12 1.90 3sliA1 VAL 453 HG13 0.04 -0.01 -0.30 -0.04 0.97 0.66 3sliA1 VAL 453 HG23 -0.12 0.04 0.00 -0.04 0.95 0.83 3sliA1 ASP 454 H 0.12 0.22 0.22 -0.55 8.40 8.41 3sliA1 ASP 454 HA -0.12 0.26 0.78 -0.75 4.63 4.79 3sliA1 ASP 454 HB2 0.01 -0.08 0.20 -0.04 2.71 2.80 3sliA1 ASP 454 HB3 -0.03 0.12 0.07 -0.04 2.70 2.82 3sliA1 GLY 455 H -0.04 0.20 0.16 -0.55 8.43 8.20 3sliA1 GLY 455 HA2 -0.14 0.17 0.38 -0.51 4.01 3.92 3sliA1 GLY 455 HA3 -0.03 0.04 0.40 -0.51 4.01 3.91 3sliA1 GLU 456 H -0.00 -0.08 -0.65 -0.55 8.60 7.32 3sliA1 GLU 456 HA 0.16 0.23 0.89 -0.75 4.29 4.81 3sliA1 GLU 456 HB2 0.10 -0.08 0.00 -0.04 2.09 2.07 3sliA1 GLU 456 HB3 0.13 0.06 0.13 -0.04 1.99 2.27 3sliA1 GLU 456 HG2 0.06 -0.11 -0.15 -0.04 2.34 2.09 3sliA1 GLU 456 HG3 0.07 0.04 -0.01 -0.04 2.34 2.40 3sliA1 TYR 457 H -0.17 0.51 -0.05 -0.55 8.29 8.03 3sliA1 TYR 457 HA 0.04 0.10 0.32 -0.75 4.56 4.26 3sliA1 TYR 457 HB2 0.18 0.19 -0.11 -0.04 3.06 3.28 3sliA1 TYR 457 HB3 -0.06 -0.13 0.22 -0.04 2.98 2.98 3sliA1 TYR 457 HD2 0.04 -0.02 -0.18 -0.04 7.15 6.95 3sliA1 TYR 457 HE2 0.06 0.08 -0.05 -0.04 6.85 6.91 3sliA1 ASN 458 H 0.10 -0.09 -0.12 -0.55 8.53 7.87 3sliA1 ASN 458 HA -0.02 0.21 0.76 -0.75 4.76 4.96 3sliA1 ASN 458 HB2 0.09 -0.15 0.05 -0.04 2.88 2.84 3sliA1 ASN 458 HB3 -0.05 0.12 -0.01 -0.04 2.79 2.81 3sliA1 ASN 458 HD21 0.10 0.05 -0.05 -0.04 7.03 7.08 3sliA1 ASN 458 HD22 0.08 -0.05 -0.04 -0.04 7.74 7.69 3sliA1 LEU 459 H -0.00 0.77 0.37 -0.55 8.37 8.96 3sliA1 LEU 459 HA 0.19 0.26 0.80 -0.75 4.35 4.86 3sliA1 LEU 459 HB2 0.08 -0.00 0.12 -0.04 1.64 1.80 3sliA1 LEU 459 HB3 0.25 -0.01 -0.05 -0.04 1.64 1.78 3sliA1 LEU 459 HG 0.24 -0.10 -0.04 -0.04 1.64 1.71 3sliA1 LEU 459 HD13 0.15 0.01 -0.07 -0.04 0.93 0.98 3sliA1 LEU 459 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 3sliA1 TYR 460 H 0.33 0.46 0.40 -0.55 8.29 8.93 3sliA1 TYR 460 HA 0.04 0.24 0.84 -0.75 4.56 4.92 3sliA1 TYR 460 HB2 0.01 -0.02 -0.06 -0.04 3.06 2.95 3sliA1 TYR 460 HB3 -0.00 -0.10 -0.32 -0.04 2.98 2.51 3sliA1 TYR 460 HD2 0.01 0.09 -0.45 -0.04 7.15 6.76 3sliA1 TYR 460 HE2 0.00 -0.05 -0.08 -0.04 6.85 6.68 3sliA1 GLN 461 H 0.05 0.76 0.11 -0.55 8.47 8.84 3sliA1 GLN 461 HA -0.44 0.17 0.85 -0.75 4.36 4.19 3sliA1 GLN 461 HB2 -0.19 -0.04 -0.03 -0.04 2.15 1.85 3sliA1 GLN 461 HB3 -0.09 0.04 0.17 -0.04 2.02 2.10 3sliA1 GLN 461 HG2 -0.25 0.03 -0.08 -0.04 2.40 2.06 3sliA1 GLN 461 HG3 -1.05 -0.04 -0.01 -0.04 2.39 1.25 3sliA1 GLN 461 HE21 0.12 0.01 -0.01 -0.04 6.97 7.05 3sliA1 GLN 461 HE22 -0.13 -0.02 -0.02 -0.04 7.69 7.48 3sliA1 HIS 462 H -0.08 0.68 0.20 -0.55 8.41 8.66 3sliA1 HIS 462 HA -0.06 0.06 0.38 -0.75 4.63 4.26 3sliA1 HIS 462 HB2 -0.11 -0.02 -0.05 -0.04 3.26 3.04 3sliA1 HIS 462 HB3 -0.06 0.13 0.06 -0.04 3.20 3.28 3sliA1 HIS 462 HD2 -0.05 -0.00 0.03 -0.04 6.97 6.90 3sliA1 HIS 462 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.67 3sliA1 ASP 463 H -0.01 0.11 -0.15 -0.55 8.40 7.80 3sliA1 ASP 463 HA 0.04 -0.01 0.19 -0.75 4.63 4.09 3sliA1 ASP 463 HB2 0.02 0.22 -0.16 -0.04 2.71 2.74 3sliA1 ASP 463 HB3 0.02 -0.02 0.10 -0.04 2.70 2.76 3sliA1 THR 464 H 0.12 0.39 -0.94 -0.55 8.28 7.30 3sliA1 THR 464 HA 0.09 0.08 0.72 -0.75 4.39 4.53 3sliA1 THR 464 HB 0.04 0.08 0.14 -0.04 4.32 4.54 3sliA1 THR 464 HG23 0.01 0.02 -0.06 -0.04 1.22 1.14 3sliA1 ASN 465 H -0.01 0.14 0.14 -0.55 8.53 8.25 3sliA1 ASN 465 HA -0.66 0.10 0.56 -0.75 4.76 4.01 3sliA1 ASN 465 HB2 -0.20 -0.01 0.12 -0.04 2.88 2.75 3sliA1 ASN 465 HB3 -0.15 -0.02 0.05 -0.04 2.79 2.63 3sliA1 ASN 465 HD21 -0.19 -0.06 -0.02 -0.04 7.03 6.72 3sliA1 ASN 465 HD22 -0.13 -0.01 -0.00 -0.04 7.74 7.55 3sliA1 LEU 466 H -0.20 0.66 0.39 -0.55 8.37 8.67 3sliA1 LEU 466 HA -0.02 0.11 0.69 -0.75 4.35 4.37 3sliA1 LEU 466 HB2 0.02 0.07 0.01 -0.04 1.64 1.71 3sliA1 LEU 466 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.61 3sliA1 LEU 466 HG 0.08 0.04 0.03 -0.04 1.64 1.75 3sliA1 LEU 466 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 3sliA1 LEU 466 HD23 0.31 -0.03 -0.10 -0.04 0.89 1.03 3sliA1 THR 467 H -0.00 0.23 0.23 -0.55 8.28 8.19 3sliA1 THR 467 HA 0.01 0.12 1.04 -0.75 4.39 4.80 3sliA1 THR 467 HB 0.01 0.03 0.02 -0.04 4.32 4.33 3sliA1 THR 467 HG23 -0.02 0.00 -0.37 -0.04 1.22 0.79 3sliA1 CYS 468 H 0.04 0.68 0.33 -0.55 8.50 9.00 3sliA1 CYS 468 HA -0.00 0.09 0.57 -0.75 4.58 4.49 3sliA1 CYS 468 HB2 0.03 0.03 0.09 -0.04 2.97 3.09 3sliA1 CYS 468 HB3 0.02 0.10 -0.04 -0.04 2.97 3.01 3sliA1 LYS 469 H -0.04 0.11 0.14 -0.55 8.42 8.08 3sliA1 LYS 469 HA -0.05 0.24 0.65 -0.75 4.32 4.40 3sliA1 LYS 469 HB2 -0.16 -0.08 0.12 -0.04 1.87 1.71 3sliA1 LYS 469 HB3 -0.16 0.16 0.07 -0.04 1.79 1.82 3sliA1 LYS 469 HG2 -0.07 -0.11 0.02 -0.04 1.46 1.27 3sliA1 LYS 469 HG3 -0.10 0.02 0.03 -0.04 1.46 1.37 3sliA1 LYS 469 HD2 -0.08 0.06 -0.16 -0.04 1.69 1.47 3sliA1 LYS 469 HD3 -0.05 -0.02 -0.34 -0.04 1.68 1.23 3sliA1 LYS 469 HE2 -0.04 -0.05 -0.08 -0.04 2.99 2.77 3sliA1 LYS 469 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.87 3sliA1 GLN 470 H -0.07 0.60 0.30 -0.55 8.47 8.75 3sliA1 GLN 470 HA -0.03 0.20 0.65 -0.75 4.36 4.41 3sliA1 GLN 470 HB2 -0.02 0.01 -0.01 -0.04 2.15 2.08 3sliA1 GLN 470 HB3 -0.06 -0.15 0.08 -0.04 2.02 1.85 3sliA1 GLN 470 HG2 -0.05 0.06 -0.21 -0.04 2.40 2.15 3sliA1 GLN 470 HG3 -0.03 0.13 -0.32 -0.04 2.39 2.14 3sliA1 GLN 470 HE21 0.01 -0.09 -0.06 -0.04 6.97 6.79 3sliA1 GLN 470 HE22 0.01 0.48 -0.14 -0.04 7.69 8.00 3sliA1 TYR 471 H -0.09 0.71 0.44 -0.55 8.29 8.80 3sliA1 TYR 471 HA -0.26 0.21 0.86 -0.75 4.56 4.61 3sliA1 TYR 471 HB2 -1.51 0.01 0.10 -0.04 3.06 1.62 3sliA1 TYR 471 HB3 -0.96 0.02 -0.09 -0.04 2.98 1.90 3sliA1 TYR 471 HD2 -0.24 0.05 -0.24 -0.04 7.15 6.68 3sliA1 TYR 471 HE2 -0.07 0.04 -0.07 -0.04 6.85 6.72 3sliA1 ASP 472 H -0.10 0.76 0.39 -0.55 8.40 8.91 3sliA1 ASP 472 HA -0.09 0.11 0.83 -0.75 4.63 4.72 3sliA1 ASP 472 HB2 -0.11 -0.02 -0.08 -0.04 2.71 2.46 3sliA1 ASP 472 HB3 -0.09 0.02 -0.01 -0.04 2.70 2.57 3sliA1 TYR 473 H -0.45 0.27 0.15 -0.55 8.29 7.70 3sliA1 TYR 473 HA 0.02 0.40 1.00 -0.75 4.56 5.22 3sliA1 TYR 473 HB2 0.12 0.01 -0.11 -0.04 3.06 3.03 3sliA1 TYR 473 HB3 0.20 -0.02 -0.13 -0.04 2.98 2.99 3sliA1 TYR 473 HD2 0.32 -0.02 -0.22 -0.04 7.15 7.18 3sliA1 TYR 473 HE2 0.24 0.12 -0.05 -0.04 6.85 7.12 3sliA1 ASN 474 H -0.02 0.61 0.28 -0.55 8.53 8.85 3sliA1 ASN 474 HA -0.02 0.12 0.71 -0.75 4.76 4.81 3sliA1 ASN 474 HB2 -0.04 -0.02 -0.04 -0.04 2.88 2.73 3sliA1 ASN 474 HB3 -0.02 0.05 0.02 -0.04 2.79 2.80 3sliA1 ASN 474 HD21 -0.09 -0.02 -0.19 -0.04 7.03 6.70 3sliA1 ASN 474 HD22 -0.05 0.01 -0.24 -0.04 7.74 7.42 3sliA1 PHE 475 H 0.09 0.15 0.14 -0.55 8.34 8.17 3sliA1 PHE 475 HA -0.11 0.24 0.76 -0.75 4.62 4.76 3sliA1 PHE 475 HB2 -0.20 -0.05 0.15 -0.04 3.15 3.00 3sliA1 PHE 475 HB3 -0.16 0.16 -0.06 -0.04 3.06 2.97 3sliA1 PHE 475 HD2 -0.37 0.01 -0.27 -0.04 7.28 6.62 3sliA1 PHE 475 HE2 -1.63 0.05 -0.14 -0.04 7.38 5.62 3sliA1 PHE 475 HZ -0.57 0.17 -0.11 -0.04 7.32 6.77 3sliA1 SER 476 H 0.03 0.88 0.18 -0.55 8.46 9.01 3sliA1 SER 476 HA 0.02 0.09 0.75 -0.75 4.49 4.60 3sliA1 SER 476 HB2 -0.01 0.03 -0.00 -0.04 3.95 3.92 3sliA1 SER 476 HB3 -0.01 -0.02 0.19 -0.04 3.93 4.06 3sliA1 GLY 477 H 0.02 0.19 -0.01 -0.55 8.43 8.08 3sliA1 GLY 477 HA2 -0.00 0.05 0.33 -0.51 4.01 3.88 3sliA1 GLY 477 HA3 0.01 0.05 0.52 -0.51 4.01 4.09 3sliA1 ASN 478 H 0.02 0.15 0.19 -0.55 8.53 8.34 3sliA1 ASN 478 HA 0.02 0.11 0.52 -0.75 4.76 4.66 3sliA1 ASN 478 HB2 0.02 0.03 0.07 -0.04 2.88 2.97 3sliA1 ASN 478 HB3 0.04 0.04 0.09 -0.04 2.79 2.91 3sliA1 ASN 478 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 3sliA1 ASN 478 HD22 0.00 0.06 0.02 -0.04 7.74 7.79 3sliA1 ASN 479 H 0.08 0.37 -0.38 -0.55 8.53 8.05 3sliA1 ASN 479 HA 0.03 0.15 0.78 -0.75 4.76 4.97 3sliA1 ASN 479 HB2 0.00 0.09 0.10 -0.04 2.88 3.02 3sliA1 ASN 479 HB3 -0.02 0.03 -0.06 -0.04 2.79 2.71 3sliA1 ASN 479 HD21 0.01 -0.05 0.02 -0.04 7.03 6.97 3sliA1 ASN 479 HD22 0.01 0.17 0.10 -0.04 7.74 7.97 3sliA1 LEU 480 H -0.13 0.20 0.10 -0.55 8.37 8.00 3sliA1 LEU 480 HA -0.78 0.12 0.53 -0.75 4.35 3.46 3sliA1 LEU 480 HB2 -0.40 0.04 -0.01 -0.04 1.64 1.23 3sliA1 LEU 480 HB3 -0.18 -0.02 0.04 -0.04 1.64 1.44 3sliA1 LEU 480 HG -1.20 0.05 -0.23 -0.04 1.64 0.22 3sliA1 LEU 480 HD13 0.16 -0.01 -0.33 -0.04 0.93 0.71 3sliA1 LEU 480 HD23 -0.25 0.00 -0.34 -0.04 0.89 0.27 3sliA1 ILE 481 H -0.18 0.80 0.31 -0.55 8.25 8.63 3sliA1 ILE 481 HA -0.03 0.12 0.85 -0.75 4.18 4.36 3sliA1 ILE 481 HB -0.04 0.01 0.14 -0.04 1.89 1.96 3sliA1 ILE 481 HG12 -0.06 0.08 -0.03 -0.04 1.49 1.44 3sliA1 ILE 481 HG13 -0.03 -0.03 -0.04 -0.04 1.21 1.07 3sliA1 ILE 481 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 3sliA1 ILE 481 HD13 -0.03 0.01 -0.24 -0.04 0.88 0.58 3sliA1 GLU 482 H 0.04 0.23 0.15 -0.55 8.60 8.48 3sliA1 GLU 482 HA 0.17 0.33 0.99 -0.75 4.29 5.02 3sliA1 GLU 482 HB2 0.12 0.00 0.19 -0.04 2.09 2.36 3sliA1 GLU 482 HB3 0.24 0.00 0.02 -0.04 1.99 2.22 3sliA1 GLU 482 HG2 0.28 0.03 -0.10 -0.04 2.34 2.52 3sliA1 GLU 482 HG3 0.08 0.02 -0.28 -0.04 2.34 2.12 3sliA1 SER 483 H 0.05 0.54 0.25 -0.55 8.46 8.75 3sliA1 SER 483 HA -0.02 0.18 1.03 -0.75 4.49 4.93 3sliA1 SER 483 HB2 -0.10 0.07 0.05 -0.04 3.95 3.93 3sliA1 SER 483 HB3 -0.03 -0.02 -0.17 -0.04 3.93 3.67 3sliA1 LYS 484 H -0.37 0.10 0.17 -0.55 8.42 7.77 3sliA1 LYS 484 HA -0.80 0.14 0.49 -0.75 4.32 3.39 3sliA1 LYS 484 HB2 -0.29 -0.05 0.10 -0.04 1.87 1.59 3sliA1 LYS 484 HB3 -0.35 0.10 0.07 -0.04 1.79 1.58 3sliA1 LYS 484 HG2 -1.08 0.06 -0.03 -0.04 1.46 0.37 3sliA1 LYS 484 HG3 -0.55 -0.05 0.07 -0.04 1.46 0.89 3sliA1 LYS 484 HD2 -0.17 -0.01 0.03 -0.04 1.69 1.50 3sliA1 LYS 484 HD3 -0.19 -0.02 0.04 -0.04 1.68 1.47 3sliA1 LYS 484 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 3sliA1 LYS 484 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.93 3sliA1 THR 485 H -0.25 0.55 0.28 -0.55 8.28 8.31 3sliA1 THR 485 HA -0.12 0.15 0.74 -0.75 4.39 4.41 3sliA1 THR 485 HB -0.09 -0.11 0.18 -0.04 4.32 4.26 3sliA1 THR 485 HG23 -0.13 0.04 -0.13 -0.04 1.22 0.96 3sliA1 ASP 486 H -0.07 0.13 0.13 -0.55 8.40 8.05 3sliA1 ASP 486 HA -0.07 0.27 0.93 -0.75 4.63 5.00 3sliA1 ASP 486 HB2 -0.04 0.00 0.16 -0.04 2.71 2.79 3sliA1 ASP 486 HB3 -0.05 0.04 0.04 -0.04 2.70 2.68 3sliA1 VAL 487 H -0.07 0.03 -0.12 -0.55 8.24 7.53 3sliA1 VAL 487 HA -0.03 0.10 0.58 -0.75 4.13 4.03 3sliA1 VAL 487 HB -0.05 -0.03 0.10 -0.04 2.12 2.10 3sliA1 VAL 487 HG13 -0.01 0.03 -0.15 -0.04 0.97 0.79 3sliA1 VAL 487 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.88 3sliA1 ASP 488 H -0.02 0.14 0.19 -0.55 8.40 8.17 3sliA1 ASP 488 HA -0.01 0.23 0.76 -0.75 4.63 4.85 3sliA1 ASP 488 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.74 3sliA1 ASP 488 HB3 -0.00 0.00 -0.08 -0.04 2.70 2.58 3sliA1 VAL 489 H 0.03 0.71 0.35 -0.55 8.24 8.77 3sliA1 VAL 489 HA 0.05 0.14 0.83 -0.75 4.13 4.40 3sliA1 VAL 489 HB 0.14 -0.06 -0.01 -0.04 2.12 2.15 3sliA1 VAL 489 HG13 0.03 0.06 -0.20 -0.04 0.97 0.82 3sliA1 VAL 489 HG23 0.08 0.04 -0.25 -0.04 0.95 0.78 3sliA1 ASN 490 H 0.09 0.10 0.10 -0.55 8.53 8.28 3sliA1 ASN 490 HA 0.01 0.22 0.61 -0.75 4.76 4.85 3sliA1 ASN 490 HB2 0.06 -0.06 0.10 -0.04 2.88 2.95 3sliA1 ASN 490 HB3 -0.02 0.04 0.02 -0.04 2.79 2.78 3sliA1 ASN 490 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 3sliA1 ASN 490 HD22 0.04 -0.02 0.02 -0.04 7.74 7.73 3sliA1 MET 491 H -0.00 0.65 0.21 -0.55 8.47 8.79 3sliA1 MET 491 HA 0.12 0.03 0.44 -0.75 4.52 4.37 3sliA1 MET 491 HB2 0.02 0.04 -0.26 -0.04 2.15 1.91 3sliA1 MET 491 HB3 0.00 -0.04 0.04 -0.04 2.03 1.98 3sliA1 MET 491 HG2 -0.01 0.00 -0.24 -0.04 2.63 2.33 3sliA1 MET 491 HG3 0.02 0.06 -0.10 -0.04 2.56 2.51 3sliA1 MET 491 HE3 -0.05 0.12 -0.04 -0.04 2.10 2.10 3sliA1 ASN 492 H -0.47 0.15 0.24 -0.55 8.53 7.91 3sliA1 ASN 492 HA -0.20 0.27 1.01 -0.75 4.76 5.08 3sliA1 ASN 492 HB2 -0.59 0.08 -0.05 -0.04 2.88 2.28 3sliA1 ASN 492 HB3 -2.18 -0.11 0.11 -0.04 2.79 0.57 3sliA1 ASN 492 HD21 0.35 0.17 0.08 -0.04 7.03 7.59 3sliA1 ASN 492 HD22 0.09 -0.07 -0.15 -0.04 7.74 7.57 3sliA1 ILE 493 H -0.19 0.57 0.30 -0.55 8.25 8.39 3sliA1 ILE 493 HA -0.17 0.24 0.46 -0.75 4.18 3.95 3sliA1 ILE 493 HB -0.37 -0.01 0.06 -0.04 1.89 1.54 3sliA1 ILE 493 HG12 -0.32 0.09 0.16 -0.04 1.49 1.37 3sliA1 ILE 493 HG13 -1.62 -0.00 -0.14 -0.04 1.21 -0.60 3sliA1 ILE 493 HG23 -0.07 0.03 -0.01 -0.04 0.93 0.83 3sliA1 ILE 493 HD13 -0.53 -0.00 -0.06 -0.04 0.88 0.25 3sliA1 PHE 494 H -0.30 0.01 -0.40 -0.55 8.34 7.10 3sliA1 PHE 494 HA -0.14 0.25 0.85 -0.75 4.62 4.83 3sliA1 PHE 494 HB2 -0.55 -0.04 0.01 -0.04 3.15 2.53 3sliA1 PHE 494 HB3 -0.37 -0.01 0.14 -0.04 3.06 2.78 3sliA1 PHE 494 HD2 -0.10 0.03 -0.04 -0.04 7.28 7.13 3sliA1 PHE 494 HE2 -0.62 0.05 -0.07 -0.04 7.38 6.70 3sliA1 PHE 494 HZ -0.71 -0.01 -0.07 -0.04 7.32 6.49 3sliA1 TYR 495 H -0.06 0.49 -0.12 -0.55 8.29 8.05 3sliA1 TYR 495 HA -0.12 0.07 0.72 -0.75 4.56 4.47 3sliA1 TYR 495 HB2 -0.04 0.13 0.16 -0.04 3.06 3.27 3sliA1 TYR 495 HB3 -0.02 -0.05 0.06 -0.04 2.98 2.92 3sliA1 TYR 495 HD2 -0.12 0.05 -0.17 -0.04 7.15 6.87 3sliA1 TYR 495 HE2 -0.11 0.18 -0.01 -0.04 6.85 6.88 3sliA1 LYS 496 H -0.01 0.16 0.21 -0.55 8.42 8.22 3sliA1 LYS 496 HA -0.03 0.19 0.30 -0.75 4.32 4.02 3sliA1 LYS 496 HB2 -0.06 0.06 0.09 -0.04 1.87 1.91 3sliA1 LYS 496 HB3 -0.09 0.06 0.13 -0.04 1.79 1.85 3sliA1 LYS 496 HG2 -0.13 -0.04 0.11 -0.04 1.46 1.36 3sliA1 LYS 496 HG3 -0.06 0.02 -0.20 -0.04 1.46 1.17 3sliA1 LYS 496 HD2 -0.09 0.01 -0.03 -0.04 1.69 1.54 3sliA1 LYS 496 HD3 -0.15 0.02 0.05 -0.04 1.68 1.56 3sliA1 LYS 496 HE2 -0.68 -0.00 -0.01 -0.04 2.99 2.25 3sliA1 LYS 496 HE3 -0.26 -0.01 -0.04 -0.04 2.99 2.63 3sliA1 ASN 497 H 0.04 -0.02 -0.22 -0.55 8.53 7.79 3sliA1 ASN 497 HA -0.06 0.30 0.86 -0.75 4.76 5.11 3sliA1 ASN 497 HB2 0.06 -0.04 0.05 -0.04 2.88 2.90 3sliA1 ASN 497 HB3 -0.01 -0.01 0.17 -0.04 2.79 2.89 3sliA1 ASN 497 HD21 0.32 0.01 -0.02 -0.04 7.03 7.29 3sliA1 ASN 497 HD22 0.25 0.02 0.02 -0.04 7.74 7.98 3sliA1 SER 498 H -0.02 0.40 -0.44 -0.55 8.46 7.85 3sliA1 SER 498 HA -0.07 -0.03 0.44 -0.75 4.49 4.08 3sliA1 SER 498 HB2 -0.02 0.03 0.07 -0.04 3.95 3.99 3sliA1 SER 498 HB3 -0.06 0.18 -0.11 -0.04 3.93 3.90 3sliA1 VAL 499 H -0.17 0.07 0.10 -0.55 8.24 7.69 3sliA1 VAL 499 HA -1.02 0.16 0.52 -0.75 4.13 3.04 3sliA1 VAL 499 HB -0.83 -0.05 0.08 -0.04 2.12 1.27 3sliA1 VAL 499 HG13 -0.42 0.02 0.03 -0.04 0.97 0.56 3sliA1 VAL 499 HG23 0.06 -0.01 -0.05 -0.04 0.95 0.92 3sliA1 PHE 500 H -0.03 0.09 -0.21 -0.55 8.34 7.63 3sliA1 PHE 500 HA -0.09 0.25 0.73 -0.75 4.62 4.75 3sliA1 PHE 500 HB2 -0.08 -0.09 0.00 -0.04 3.15 2.95 3sliA1 PHE 500 HB3 -0.07 0.04 -0.17 -0.04 3.06 2.82 3sliA1 PHE 500 HD2 -0.16 -0.00 -0.25 -0.04 7.28 6.82 3sliA1 PHE 500 HE2 -1.56 -0.03 -0.12 -0.04 7.38 5.63 3sliA1 PHE 500 HZ -0.87 -0.02 -0.09 -0.04 7.32 6.30 3sliA1 LYS 501 H 0.03 0.55 0.14 -0.55 8.42 8.59 3sliA1 LYS 501 HA -0.03 0.28 1.03 -0.75 4.32 4.84 3sliA1 LYS 501 HB2 0.00 -0.03 0.04 -0.04 1.87 1.83 3sliA1 LYS 501 HB3 0.02 0.11 -0.01 -0.04 1.79 1.87 3sliA1 LYS 501 HG2 -0.06 0.03 -0.21 -0.04 1.46 1.18 3sliA1 LYS 501 HG3 -0.10 -0.08 -0.31 -0.04 1.46 0.94 3sliA1 LYS 501 HD2 -0.09 0.08 -0.04 -0.04 1.69 1.61 3sliA1 LYS 501 HD3 -0.06 -0.05 -0.06 -0.04 1.68 1.48 3sliA1 LYS 501 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 3sliA1 LYS 501 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.90 3sliA1 ALA 502 H -0.10 0.50 0.27 -0.55 8.40 8.53 3sliA1 ALA 502 HA 0.07 0.16 0.57 -0.75 4.34 4.38 3sliA1 ALA 502 HB3 -0.26 -0.03 0.05 -0.04 1.41 1.12 3sliA1 PHE 503 H 0.25 0.16 0.20 -0.55 8.34 8.40 3sliA1 PHE 503 HA -0.15 0.11 0.42 -0.75 4.62 4.23 3sliA1 PHE 503 HB2 -0.34 -0.00 0.10 -0.04 3.15 2.87 3sliA1 PHE 503 HB3 0.00 -0.04 0.14 -0.04 3.06 3.12 3sliA1 PHE 503 HD2 -0.74 -0.01 -0.17 -0.04 7.28 6.32 3sliA1 PHE 503 HE2 -0.13 0.07 -0.31 -0.04 7.38 6.97 3sliA1 PHE 503 HZ -0.07 0.14 -0.11 -0.04 7.32 7.23 3sliA1 PRO 504 HA -0.06 0.14 0.45 -0.51 4.44 4.46 3sliA1 PRO 504 HB2 -0.19 0.03 0.23 -0.04 2.28 2.30 3sliA1 PRO 504 HB3 -0.11 0.06 0.09 -0.04 2.02 2.02 3sliA1 PRO 504 HG2 -0.68 -0.02 0.04 -0.04 2.03 1.34 3sliA1 PRO 504 HG3 -0.20 0.03 0.08 -0.04 2.03 1.89 3sliA1 PRO 504 HD2 -0.84 0.00 0.16 -0.04 3.68 2.96 3sliA1 PRO 504 HD3 -0.02 0.23 0.18 -0.04 3.65 4.00 3sliA1 THR 505 H -0.05 0.45 -0.16 -0.55 8.28 7.98 3sliA1 THR 505 HA -0.12 0.07 0.89 -0.75 4.39 4.48 3sliA1 THR 505 HB 0.06 -0.04 -0.17 -0.04 4.32 4.13 3sliA1 THR 505 HG23 -0.18 0.02 -0.33 -0.04 1.22 0.69 3sliA1 ASN 506 H -0.11 0.19 0.18 -0.55 8.53 8.24 3sliA1 ASN 506 HA -0.06 0.25 0.92 -0.75 4.76 5.12 3sliA1 ASN 506 HB2 -0.06 -0.03 0.01 -0.04 2.88 2.76 3sliA1 ASN 506 HB3 -0.05 -0.02 -0.00 -0.04 2.79 2.67 3sliA1 ASN 506 HD21 -0.05 0.44 -0.11 -0.04 7.03 7.27 3sliA1 ASN 506 HD22 -0.04 0.09 -0.09 -0.04 7.74 7.66 3sliA1 TYR 507 H 0.06 0.54 0.37 -0.55 8.29 8.71 3sliA1 TYR 507 HA 0.01 0.22 0.90 -0.75 4.56 4.93 3sliA1 TYR 507 HB2 -0.13 -0.03 0.06 -0.04 3.06 2.93 3sliA1 TYR 507 HB3 0.01 -0.11 0.08 -0.04 2.98 2.91 3sliA1 TYR 507 HD2 0.06 -0.01 -0.04 -0.04 7.15 7.12 3sliA1 TYR 507 HE2 -0.01 0.10 -0.00 -0.04 6.85 6.91 3sliA1 LEU 508 H 0.09 0.10 0.20 -0.55 8.37 8.21 3sliA1 LEU 508 HA 0.05 0.23 0.98 -0.75 4.35 4.85 3sliA1 LEU 508 HB2 -0.05 -0.17 0.09 -0.04 1.64 1.47 3sliA1 LEU 508 HB3 0.01 0.05 -0.02 -0.04 1.64 1.65 3sliA1 LEU 508 HG -0.03 0.06 -0.14 -0.04 1.64 1.49 3sliA1 LEU 508 HD13 0.06 -0.01 -0.21 -0.04 0.93 0.73 3sliA1 LEU 508 HD23 -0.01 0.03 -0.09 -0.04 0.89 0.78 3sliA1 ALA 509 H 0.10 0.67 0.32 -0.55 8.40 8.94 3sliA1 ALA 509 HA 0.08 0.24 1.12 -0.75 4.34 5.02 3sliA1 ALA 509 HB3 0.13 -0.00 -0.06 -0.04 1.41 1.44 3sliA1 MET 510 H 0.04 0.40 0.35 -0.55 8.47 8.71 3sliA1 MET 510 HA -0.16 0.33 0.74 -0.75 4.52 4.67 3sliA1 MET 510 HB2 -0.66 0.03 0.08 -0.04 2.15 1.56 3sliA1 MET 510 HB3 -0.11 -0.02 -0.26 -0.04 2.03 1.60 3sliA1 MET 510 HG2 0.04 -0.05 -0.14 -0.04 2.63 2.44 3sliA1 MET 510 HG3 0.09 0.00 0.00 -0.04 2.56 2.61 3sliA1 MET 510 HE3 0.49 -0.00 -0.14 -0.04 2.10 2.40 3sliA1 ARG 511 H -0.10 0.51 0.39 -0.55 8.46 8.70 3sliA1 ARG 511 HA 0.07 0.22 0.66 -0.75 4.34 4.54 3sliA1 ARG 511 HB2 -0.16 -0.06 0.01 -0.04 1.90 1.65 3sliA1 ARG 511 HB3 0.20 -0.03 0.07 -0.04 1.80 1.99 3sliA1 ARG 511 HG2 -0.03 0.14 -0.16 -0.04 1.67 1.58 3sliA1 ARG 511 HG3 -0.18 -0.11 -0.30 -0.04 1.67 1.04 3sliA1 ARG 511 HD2 -0.37 -0.10 -0.07 -0.04 3.22 2.64 3sliA1 ARG 511 HD3 -0.01 0.18 -0.06 -0.04 3.22 3.29 3sliA1 TYR 512 H -0.06 0.13 0.25 -0.55 8.29 8.06 3sliA1 TYR 512 HA 0.03 0.34 1.16 -0.75 4.56 5.34 3sliA1 TYR 512 HB2 -0.48 0.07 0.13 -0.04 3.06 2.74 3sliA1 TYR 512 HB3 0.05 0.02 -0.05 -0.04 2.98 2.96 3sliA1 TYR 512 HD2 -0.00 0.01 -0.21 -0.04 7.15 6.90 3sliA1 TYR 512 HE2 0.03 0.01 -0.05 -0.04 6.85 6.79 3sliA1 SER 513 H -0.21 0.65 0.39 -0.55 8.46 8.74 3sliA1 SER 513 HA -0.38 0.15 0.85 -0.75 4.49 4.35 3sliA1 SER 513 HB2 -2.05 0.20 -0.01 -0.04 3.95 2.05 3sliA1 SER 513 HB3 -1.32 0.03 0.05 -0.04 3.93 2.64 3sliA1 ASP 514 H -0.16 0.21 0.17 -0.55 8.40 8.08 3sliA1 ASP 514 HA -0.11 0.23 0.90 -0.75 4.63 4.90 3sliA1 ASP 514 HB2 -0.03 -0.00 0.06 -0.04 2.71 2.71 3sliA1 ASP 514 HB3 -0.04 0.08 0.14 -0.04 2.70 2.84 3sliA1 ASP 515 H -0.25 0.00 -0.02 -0.55 8.40 7.59 3sliA1 ASP 515 HA -0.08 0.34 0.90 -0.75 4.63 5.03 3sliA1 ASP 515 HB2 -0.07 0.07 0.18 -0.04 2.71 2.84 3sliA1 ASP 515 HB3 -0.08 0.10 -0.04 -0.04 2.70 2.63 3sliA1 GLU 516 H -0.16 0.20 -0.25 -0.55 8.60 7.85 3sliA1 GLU 516 HA -0.07 0.06 0.23 -0.75 4.29 3.76 3sliA1 GLU 516 HB2 0.01 0.13 -0.14 -0.04 2.09 2.05 3sliA1 GLU 516 HB3 0.08 0.01 0.08 -0.04 1.99 2.11 3sliA1 GLU 516 HG2 0.01 0.04 -0.04 -0.04 2.34 2.30 3sliA1 GLU 516 HG3 -0.03 -0.01 -0.22 -0.04 2.34 2.04 3sliA1 GLY 517 H -0.58 -0.03 -0.22 -0.55 8.43 7.05 3sliA1 GLY 517 HA2 -0.85 0.02 0.14 -0.51 4.01 2.81 3sliA1 GLY 517 HA3 0.12 0.19 0.46 -0.51 4.01 4.28 3sliA1 ALA 518 H -0.15 0.29 -0.35 -0.55 8.40 7.63 3sliA1 ALA 518 HA 0.02 0.11 0.45 -0.75 4.34 4.16 3sliA1 ALA 518 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.38 3sliA1 SER 519 H -0.31 0.03 -0.14 -0.55 8.46 7.50 3sliA1 SER 519 HA -0.01 0.20 0.53 -0.75 4.49 4.46 3sliA1 SER 519 HB2 -0.04 0.06 0.05 -0.04 3.95 3.98 3sliA1 SER 519 HB3 -0.05 0.10 -0.17 -0.04 3.93 3.77 3sliA1 TRP 520 H 0.12 0.27 0.14 -0.55 7.97 7.96 3sliA1 TRP 520 HA -0.20 0.21 1.00 -0.75 4.62 4.87 3sliA1 TRP 520 HB2 -0.14 0.04 0.03 -0.04 3.23 3.12 3sliA1 TRP 520 HB3 -0.19 0.05 0.02 -0.04 3.23 3.07 3sliA1 TRP 520 HD1 -0.14 0.03 -0.26 -0.04 7.22 6.81 3sliA1 TRP 520 HE1 -0.38 0.11 -0.14 -0.04 10.20 9.75 3sliA1 TRP 520 HE3 -0.18 -0.02 -0.48 -0.04 7.59 6.86 3sliA1 TRP 520 HZ2 -1.74 0.03 -0.17 -0.04 7.44 5.51 3sliA1 TRP 520 HZ3 -0.14 0.03 -0.29 -0.04 7.13 6.69 3sliA1 TRP 520 HH2 -0.26 0.01 -0.25 -0.04 7.19 6.65 3sliA1 SER 521 H -0.22 0.46 0.34 -0.55 8.46 8.49 3sliA1 SER 521 HA -0.20 0.03 0.45 -0.75 4.49 4.02 3sliA1 SER 521 HB2 -0.40 -0.04 0.20 -0.04 3.95 3.67 3sliA1 SER 521 HB3 -1.49 -0.01 0.16 -0.04 3.93 2.55 3sliA1 ASP 522 H -0.05 0.02 0.18 -0.55 8.40 8.01 3sliA1 ASP 522 HA 0.02 0.06 0.46 -0.75 4.63 4.41 3sliA1 ASP 522 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 3sliA1 ASP 522 HB3 0.04 0.17 0.17 -0.04 2.70 3.03 3sliA1 LEU 523 H 0.09 0.28 0.30 -0.55 8.37 8.50 3sliA1 LEU 523 HA 0.07 0.11 0.49 -0.75 4.35 4.26 3sliA1 LEU 523 HB2 0.13 -0.01 0.22 -0.04 1.64 1.94 3sliA1 LEU 523 HB3 0.33 0.02 0.19 -0.04 1.64 2.14 3sliA1 LEU 523 HG 0.20 -0.05 -0.21 -0.04 1.64 1.53 3sliA1 LEU 523 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 3sliA1 LEU 523 HD23 0.29 -0.01 -0.07 -0.04 0.89 1.06 3sliA1 ASP 524 H 0.11 0.61 0.39 -0.55 8.40 8.97 3sliA1 ASP 524 HA 0.22 0.12 0.93 -0.75 4.63 5.13 3sliA1 ASP 524 HB2 0.20 0.05 0.01 -0.04 2.71 2.93 3sliA1 ASP 524 HB3 0.17 -0.02 0.17 -0.04 2.70 2.98 3sliA1 ILE 525 H 0.23 0.22 0.07 -0.55 8.25 8.21 3sliA1 ILE 525 HA 0.11 0.25 0.90 -0.75 4.18 4.68 3sliA1 ILE 525 HB 0.17 -0.00 0.18 -0.04 1.89 2.19 3sliA1 ILE 525 HG12 -0.01 0.02 -0.09 -0.04 1.49 1.36 3sliA1 ILE 525 HG13 0.04 -0.03 -0.15 -0.04 1.21 1.03 3sliA1 ILE 525 HG23 0.22 -0.01 -0.05 -0.04 0.93 1.05 3sliA1 ILE 525 HD13 -0.40 0.01 -0.05 -0.04 0.88 0.39 3sliA1 VAL 526 H 0.04 0.44 0.18 -0.55 8.24 8.36 3sliA1 VAL 526 HA 0.03 0.15 0.62 -0.75 4.13 4.19 3sliA1 VAL 526 HB 0.03 -0.06 0.05 -0.04 2.12 2.09 3sliA1 VAL 526 HG13 0.07 0.05 -0.17 -0.04 0.97 0.88 3sliA1 VAL 526 HG23 -0.12 0.03 -0.20 -0.04 0.95 0.61 3sliA1 SER 527 H -0.05 0.18 -0.17 -0.55 8.46 7.87 3sliA1 SER 527 HA -1.22 0.13 0.48 -0.75 4.49 3.13 3sliA1 SER 527 HB2 -0.20 0.12 0.23 -0.04 3.95 4.06 3sliA1 SER 527 HB3 -0.16 -0.01 0.12 -0.04 3.93 3.84 3sliA1 SER 528 H -0.58 0.27 -0.47 -0.55 8.46 7.14 3sliA1 SER 528 HA -2.07 0.10 0.28 -0.75 4.49 2.04 3sliA1 SER 528 HB2 -0.64 -0.03 0.02 -0.04 3.95 3.25 3sliA1 SER 528 HB3 -0.74 0.04 0.01 -0.04 3.93 3.20 3sliA1 PHE 529 H -0.91 0.10 -0.41 -0.55 8.34 6.57 3sliA1 PHE 529 HA -0.11 0.13 0.52 -0.75 4.62 4.41 3sliA1 PHE 529 HB2 0.03 -0.03 0.08 -0.04 3.15 3.19 3sliA1 PHE 529 HB3 -0.02 0.00 0.04 -0.04 3.06 3.04 3sliA1 PHE 529 HD2 -0.14 0.07 -0.36 -0.04 7.28 6.81 3sliA1 PHE 529 HE2 -0.04 -0.02 -0.20 -0.04 7.38 7.08 3sliA1 PHE 529 HZ -0.04 -0.02 -0.22 -0.04 7.32 6.99 3sliA1 LYS 530 H -0.26 0.48 -0.41 -0.55 8.42 7.68 3sliA1 LYS 530 HA -0.07 -0.01 0.31 -0.75 4.32 3.79 3sliA1 LYS 530 HB2 -0.13 -0.01 0.15 -0.04 1.87 1.84 3sliA1 LYS 530 HB3 -0.06 0.01 0.15 -0.04 1.79 1.84 3sliA1 LYS 530 HG2 -0.06 0.09 -0.31 -0.04 1.46 1.14 3sliA1 LYS 530 HG3 -0.10 -0.13 -0.08 -0.04 1.46 1.12 3sliA1 LYS 530 HD2 -0.15 -0.01 0.09 -0.04 1.69 1.58 3sliA1 LYS 530 HD3 -0.10 0.11 0.10 -0.04 1.68 1.75 3sliA1 LYS 530 HE2 -0.07 -0.29 -0.17 -0.04 2.99 2.42 3sliA1 LYS 530 HE3 -0.11 -0.00 0.06 -0.04 2.99 2.90 3sliA1 PRO 531 HA 0.02 0.01 0.42 -0.51 4.44 4.39 3sliA1 PRO 531 HB2 -0.01 -0.05 0.06 -0.04 2.28 2.24 3sliA1 PRO 531 HB3 0.04 -0.02 0.08 -0.04 2.02 2.07 3sliA1 PRO 531 HG2 0.09 -0.03 0.02 -0.04 2.03 2.08 3sliA1 PRO 531 HG3 0.13 0.10 0.07 -0.04 2.03 2.29 3sliA1 PRO 531 HD2 -0.15 0.08 0.10 -0.04 3.68 3.67 3sliA1 PRO 531 HD3 -0.29 0.18 0.17 -0.04 3.65 3.66 3sliA1 GLU 532 H 0.00 0.14 0.18 -0.55 8.60 8.38 3sliA1 GLU 532 HA -0.02 0.01 0.41 -0.75 4.29 3.94 3sliA1 GLU 532 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.14 3sliA1 GLU 532 HB3 -0.02 0.03 0.13 -0.04 1.99 2.09 3sliA1 GLU 532 HG2 -0.02 -0.05 0.13 -0.04 2.34 2.36 3sliA1 GLU 532 HG3 -0.01 0.11 0.11 -0.04 2.34 2.51 3sliA1 VAL 533 H -0.00 -0.05 -0.46 -0.55 8.24 7.18 3sliA1 VAL 533 HA -0.00 0.20 0.56 -0.75 4.13 4.13 3sliA1 VAL 533 HB 0.00 -0.05 -0.01 -0.04 2.12 2.02 3sliA1 VAL 533 HG13 0.00 -0.03 -0.12 -0.04 0.97 0.78 3sliA1 VAL 533 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 3sliA1 SER 534 H -0.03 0.51 -0.37 -0.55 8.46 8.03 3sliA1 SER 534 HA -0.08 0.18 0.87 -0.75 4.49 4.71 3sliA1 SER 534 HB2 -0.15 0.07 -0.03 -0.04 3.95 3.80 3sliA1 SER 534 HB3 -0.07 -0.22 0.02 -0.04 3.93 3.62 3sliA1 LYS 535 H -0.18 0.52 0.35 -0.55 8.42 8.57 3sliA1 LYS 535 HA 0.00 0.09 0.51 -0.75 4.32 4.17 3sliA1 LYS 535 HB2 -0.03 -0.04 0.12 -0.04 1.87 1.87 3sliA1 LYS 535 HB3 -0.17 -0.10 0.24 -0.04 1.79 1.72 3sliA1 LYS 535 HG2 0.21 -0.00 -0.16 -0.04 1.46 1.47 3sliA1 LYS 535 HG3 0.06 0.13 -0.03 -0.04 1.46 1.58 3sliA1 LYS 535 HD2 0.07 -0.07 0.02 -0.04 1.69 1.67 3sliA1 LYS 535 HD3 0.20 -0.08 0.03 -0.04 1.68 1.79 3sliA1 LYS 535 HE2 0.13 -0.07 0.03 -0.04 2.99 3.04 3sliA1 LYS 535 HE3 0.19 0.12 -0.00 -0.04 2.99 3.25 3sliA1 PHE 536 H -0.45 0.13 0.23 -0.55 8.34 7.69 3sliA1 PHE 536 HA -0.09 0.20 0.66 -0.75 4.62 4.63 3sliA1 PHE 536 HB2 -0.11 -0.06 -0.01 -0.04 3.15 2.94 3sliA1 PHE 536 HB3 -0.07 0.17 -0.17 -0.04 3.06 2.96 3sliA1 PHE 536 HD2 -0.12 0.10 -0.21 -0.04 7.28 7.01 3sliA1 PHE 536 HE2 -0.01 0.04 -0.17 -0.04 7.38 7.20 3sliA1 PHE 536 HZ 0.15 0.20 -0.18 -0.04 7.32 7.45 3sliA1 LEU 537 H 0.03 0.32 -0.02 -0.55 8.37 8.15 3sliA1 LEU 537 HA -0.07 0.20 0.67 -0.75 4.35 4.40 3sliA1 LEU 537 HB2 -0.13 0.01 -0.10 -0.04 1.64 1.38 3sliA1 LEU 537 HB3 -0.09 0.02 0.07 -0.04 1.64 1.60 3sliA1 LEU 537 HG -0.05 -0.01 -0.26 -0.04 1.64 1.27 3sliA1 LEU 537 HD13 -0.09 0.02 -0.19 -0.04 0.93 0.63 3sliA1 LEU 537 HD23 -0.30 -0.02 -0.13 -0.04 0.89 0.40 3sliA1 VAL 538 H -0.17 0.69 0.22 -0.55 8.24 8.42 3sliA1 VAL 538 HA -0.09 0.17 0.87 -0.75 4.13 4.33 3sliA1 VAL 538 HB -0.18 0.00 0.07 -0.04 2.12 1.97 3sliA1 VAL 538 HG13 -0.11 -0.03 -0.21 -0.04 0.97 0.58 3sliA1 VAL 538 HG23 -0.80 0.02 -0.15 -0.04 0.95 -0.02 3sliA1 VAL 539 H -0.05 0.09 0.10 -0.55 8.24 7.82 3sliA1 VAL 539 HA -0.04 0.21 0.63 -0.75 4.13 4.18 3sliA1 VAL 539 HB -0.00 0.12 -0.11 -0.04 2.12 2.08 3sliA1 VAL 539 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.74 3sliA1 VAL 539 HG23 0.06 -0.02 -0.18 -0.04 0.95 0.77 3sliA1 GLY 540 H 0.03 0.65 0.08 -0.55 8.43 8.64 3sliA1 GLY 540 HA2 0.19 0.06 0.78 -0.51 4.01 4.53 3sliA1 GLY 540 HA3 0.06 -0.06 0.38 -0.51 4.01 3.88 3sliA1 PRO 541 HA 0.11 0.11 0.27 -0.51 4.44 4.41 3sliA1 PRO 541 HB2 0.18 0.07 -0.06 -0.04 2.28 2.43 3sliA1 PRO 541 HB3 0.15 -0.11 -0.05 -0.04 2.02 1.97 3sliA1 PRO 541 HG2 0.12 0.01 0.09 -0.04 2.03 2.21 3sliA1 PRO 541 HG3 0.30 -0.07 0.07 -0.04 2.03 2.29 3sliA1 PRO 541 HD2 0.15 -0.01 0.23 -0.04 3.68 4.01 3sliA1 PRO 541 HD3 0.19 0.23 0.05 -0.04 3.65 4.08 3sliA1 GLY 542 H 0.13 0.57 0.37 -0.55 8.43 8.95 3sliA1 GLY 542 HA2 0.13 0.07 0.55 -0.51 4.01 4.25 3sliA1 GLY 542 HA3 0.11 0.16 1.00 -0.51 4.01 4.77 3sliA1 ILE 543 H 0.13 0.26 0.37 -0.55 8.25 8.46 3sliA1 ILE 543 HA 0.18 0.05 1.26 -0.75 4.18 4.92 3sliA1 ILE 543 HB 0.18 0.03 0.34 -0.04 1.89 2.40 3sliA1 ILE 543 HG12 0.14 -0.08 0.27 -0.04 1.49 1.78 3sliA1 ILE 543 HG13 0.15 0.08 0.04 -0.04 1.21 1.44 3sliA1 ILE 543 HG23 0.18 -0.04 -0.01 -0.04 0.93 1.02 3sliA1 ILE 543 HD13 0.15 0.00 0.21 -0.04 0.88 1.20 3sliA1 GLY 544 H 0.20 0.39 0.35 -0.55 8.43 8.83 3sliA1 GLY 544 HA2 0.12 0.17 0.97 -0.51 4.01 4.76 3sliA1 GLY 544 HA3 0.15 -0.04 0.45 -0.51 4.01 4.06 3sliA1 LYS 545 H 0.17 0.61 0.41 -0.55 8.42 9.05 3sliA1 LYS 545 HA 0.15 0.12 0.93 -0.75 4.32 4.77 3sliA1 LYS 545 HB2 0.15 0.20 -0.15 -0.04 1.87 2.03 3sliA1 LYS 545 HB3 0.16 -0.05 -0.01 -0.04 1.79 1.85 3sliA1 LYS 545 HG2 0.12 -0.06 -0.29 -0.04 1.46 1.19 3sliA1 LYS 545 HG3 0.11 -0.05 -0.43 -0.04 1.46 1.05 3sliA1 LYS 545 HD2 0.09 -0.05 -0.04 -0.04 1.69 1.65 3sliA1 LYS 545 HD3 0.11 -0.09 0.17 -0.04 1.68 1.83 3sliA1 LYS 545 HE2 0.13 0.17 0.15 -0.04 2.99 3.40 3sliA1 LYS 545 HE3 0.12 -0.05 0.04 -0.04 2.99 3.06 3sliA1 GLN 546 H 0.12 0.22 0.22 -0.55 8.47 8.49 3sliA1 GLN 546 HA 0.10 0.41 1.08 -0.75 4.36 5.19 3sliA1 GLN 546 HB2 0.15 0.00 0.09 -0.04 2.15 2.35 3sliA1 GLN 546 HB3 0.12 -0.05 0.19 -0.04 2.02 2.23 3sliA1 GLN 546 HG2 0.08 0.08 -0.26 -0.04 2.40 2.25 3sliA1 GLN 546 HG3 0.08 0.18 -0.21 -0.04 2.39 2.39 3sliA1 GLN 546 HE21 0.18 -0.27 0.08 -0.04 6.97 6.91 3sliA1 GLN 546 HE22 0.13 0.41 0.04 -0.04 7.69 8.22 3sliA1 ILE 547 H 0.04 0.54 0.17 -0.55 8.25 8.45 3sliA1 ILE 547 HA 0.03 0.03 0.51 -0.75 4.18 4.00 3sliA1 ILE 547 HB -0.01 0.04 0.07 -0.04 1.89 1.95 3sliA1 ILE 547 HG12 0.00 -0.00 -0.08 -0.04 1.49 1.36 3sliA1 ILE 547 HG13 0.01 0.10 -0.00 -0.04 1.21 1.27 3sliA1 ILE 547 HG23 -0.02 -0.04 -0.10 -0.04 0.93 0.73 3sliA1 ILE 547 HD13 -0.09 0.02 -0.05 -0.04 0.88 0.72 3sliA1 SER 548 H 0.02 0.14 0.24 -0.55 8.46 8.32 3sliA1 SER 548 HA 0.03 0.14 0.79 -0.75 4.49 4.70 3sliA1 SER 548 HB2 0.02 0.00 0.11 -0.04 3.95 4.05 3sliA1 SER 548 HB3 0.04 0.05 0.10 -0.04 3.93 4.08 3sliA1 THR 549 H 0.00 0.10 0.07 -0.55 8.28 7.90 3sliA1 THR 549 HA 0.00 0.22 0.84 -0.75 4.39 4.70 3sliA1 THR 549 HB 0.00 0.06 -0.20 -0.04 4.32 4.15 3sliA1 THR 549 HG23 -0.00 0.04 -0.23 -0.04 1.22 0.99 3sliA1 GLY 550 H -0.01 0.14 0.13 -0.55 8.43 8.15 3sliA1 GLY 550 HA2 -0.02 0.06 0.36 -0.51 4.01 3.90 3sliA1 GLY 550 HA3 -0.03 0.18 0.68 -0.51 4.01 4.34 3sliA1 GLU 551 H -0.04 0.15 0.16 -0.55 8.60 8.33 3sliA1 GLU 551 HA -0.03 0.09 0.39 -0.75 4.29 3.98 3sliA1 GLU 551 HB2 -0.06 -0.03 0.07 -0.04 2.09 2.03 3sliA1 GLU 551 HB3 -0.05 0.05 0.01 -0.04 1.99 1.96 3sliA1 GLU 551 HG2 -0.04 -0.05 0.12 -0.04 2.34 2.33 3sliA1 GLU 551 HG3 -0.05 0.02 0.05 -0.04 2.34 2.33 3sliA1 ASN 552 H -0.06 0.05 -0.33 -0.55 8.53 7.65 3sliA1 ASN 552 HA -0.07 0.27 0.79 -0.75 4.76 5.00 3sliA1 ASN 552 HB2 -0.11 -0.02 -0.00 -0.04 2.88 2.71 3sliA1 ASN 552 HB3 -0.12 0.02 0.12 -0.04 2.79 2.76 3sliA1 ASN 552 HD21 -0.13 -0.00 -0.13 -0.04 7.03 6.72 3sliA1 ASN 552 HD22 -0.13 0.05 -0.06 -0.04 7.74 7.56 3sliA1 ALA 553 H -0.03 0.42 -0.57 -0.55 8.40 7.67 3sliA1 ALA 553 HA -0.01 -0.01 0.03 -0.75 4.34 3.60 3sliA1 ALA 553 HB3 0.00 -0.01 -0.19 -0.04 1.41 1.18 3sliA1 GLY 554 H 0.02 0.76 0.30 -0.55 8.43 8.96 3sliA1 GLY 554 HA2 0.06 -0.09 0.35 -0.51 4.01 3.83 3sliA1 GLY 554 HA3 0.02 0.14 0.67 -0.51 4.01 4.34 3sliA1 ARG 555 H -0.03 0.50 -0.05 -0.55 8.46 8.32 3sliA1 ARG 555 HA -0.07 0.14 0.67 -0.75 4.34 4.33 3sliA1 ARG 555 HB2 -0.08 0.01 0.10 -0.04 1.90 1.89 3sliA1 ARG 555 HB3 -0.06 -0.03 0.16 -0.04 1.80 1.84 3sliA1 ARG 555 HG2 0.01 -0.00 -0.30 -0.04 1.67 1.33 3sliA1 ARG 555 HG3 0.03 -0.05 -0.06 -0.04 1.67 1.55 3sliA1 ARG 555 HD2 -0.24 -0.02 0.02 -0.04 3.22 2.94 3sliA1 ARG 555 HD3 -0.47 0.05 -0.06 -0.04 3.22 2.70 3sliA1 LEU 556 H -0.06 0.48 0.46 -0.55 8.37 8.71 3sliA1 LEU 556 HA 0.12 0.20 0.91 -0.75 4.35 4.83 3sliA1 LEU 556 HB2 -0.19 -0.09 0.23 -0.04 1.64 1.55 3sliA1 LEU 556 HB3 0.25 0.03 -0.09 -0.04 1.64 1.79 3sliA1 LEU 556 HG 0.11 0.01 -0.15 -0.04 1.64 1.57 3sliA1 LEU 556 HD13 0.14 0.04 -0.10 -0.04 0.93 0.98 3sliA1 LEU 556 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.61 3sliA1 LEU 557 H 0.20 0.63 0.40 -0.55 8.37 9.05 3sliA1 LEU 557 HA 0.36 0.30 1.16 -0.75 4.35 5.42 3sliA1 LEU 557 HB2 0.19 -0.03 0.05 -0.04 1.64 1.80 3sliA1 LEU 557 HB3 0.27 0.01 -0.06 -0.04 1.64 1.82 3sliA1 LEU 557 HG 0.17 0.05 -0.34 -0.04 1.64 1.48 3sliA1 LEU 557 HD13 0.07 0.01 -0.24 -0.04 0.93 0.73 3sliA1 LEU 557 HD23 0.08 0.04 -0.16 -0.04 0.89 0.80 3sliA1 VAL 558 H 0.23 0.62 0.32 -0.55 8.24 8.86 3sliA1 VAL 558 HA 0.01 0.18 0.96 -0.75 4.13 4.53 3sliA1 VAL 558 HB -0.35 -0.05 0.05 -0.04 2.12 1.72 3sliA1 VAL 558 HG13 -0.36 0.05 -0.16 -0.04 0.97 0.45 3sliA1 VAL 558 HG23 -0.83 -0.03 -0.25 -0.04 0.95 -0.19 3sliA1 PRO 559 HA -0.26 0.10 0.70 -0.51 4.44 4.48 3sliA1 PRO 559 HB2 -0.12 0.02 0.07 -0.04 2.28 2.21 3sliA1 PRO 559 HB3 -0.03 -0.08 0.00 -0.04 2.02 1.88 3sliA1 PRO 559 HG2 0.01 0.10 0.28 -0.04 2.03 2.38 3sliA1 PRO 559 HG3 0.05 0.15 0.21 -0.04 2.03 2.41 3sliA1 PRO 559 HD2 0.03 0.09 0.30 -0.04 3.68 4.05 3sliA1 PRO 559 HD3 0.13 0.06 0.18 -0.04 3.65 3.97 3sliA1 LEU 560 H -0.39 0.64 0.36 -0.55 8.37 8.43 3sliA1 LEU 560 HA -0.04 0.19 0.84 -0.75 4.35 4.59 3sliA1 LEU 560 HB2 -0.02 -0.10 -0.43 -0.04 1.64 1.05 3sliA1 LEU 560 HB3 0.00 0.02 -0.16 -0.04 1.64 1.46 3sliA1 LEU 560 HG -0.00 0.02 -0.33 -0.04 1.64 1.28 3sliA1 LEU 560 HD13 -0.06 0.01 -0.43 -0.04 0.93 0.41 3sliA1 LEU 560 HD23 0.12 -0.05 -0.39 -0.04 0.89 0.53 3sliA1 TYR 561 H -0.12 0.66 0.26 -0.55 8.29 8.55 3sliA1 TYR 561 HA -0.05 0.32 0.59 -0.75 4.56 4.66 3sliA1 TYR 561 HB2 0.00 -0.08 0.02 -0.04 3.06 2.96 3sliA1 TYR 561 HB3 -0.06 0.23 -0.18 -0.04 2.98 2.93 3sliA1 TYR 561 HD2 0.11 0.08 -0.39 -0.04 7.15 6.91 3sliA1 TYR 561 HE2 0.09 0.10 -0.17 -0.04 6.85 6.82 3sliA1 SER 562 H 0.13 0.42 0.30 -0.55 8.46 8.76 3sliA1 SER 562 HA -0.26 0.07 0.59 -0.75 4.49 4.14 3sliA1 SER 562 HB2 -0.24 0.06 0.04 -0.04 3.95 3.77 3sliA1 SER 562 HB3 -0.11 -0.06 -0.03 -0.04 3.93 3.69 3sliA1 LYS 563 H -1.02 0.38 0.21 -0.55 8.42 7.44 3sliA1 LYS 563 HA -0.21 0.04 0.79 -0.75 4.32 4.19 3sliA1 LYS 563 HB2 -0.45 0.10 0.11 -0.04 1.87 1.59 3sliA1 LYS 563 HB3 -0.93 -0.12 0.31 -0.04 1.79 1.02 3sliA1 LYS 563 HG2 -0.07 0.04 0.06 -0.04 1.46 1.45 3sliA1 LYS 563 HG3 -0.15 -0.04 0.00 -0.04 1.46 1.23 3sliA1 LYS 563 HD2 -0.07 0.04 -0.11 -0.04 1.69 1.51 3sliA1 LYS 563 HD3 -0.00 0.07 -0.17 -0.04 1.68 1.54 3sliA1 LYS 563 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3sliA1 LYS 563 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.86 3sliA1 SER 564 H -0.10 0.35 -0.04 -0.55 8.46 8.13 3sliA1 SER 564 HA -0.06 0.17 0.16 -0.75 4.49 4.00 3sliA1 SER 564 HB2 -0.04 -0.07 0.01 -0.04 3.95 3.81 3sliA1 SER 564 HB3 -0.11 0.17 0.16 -0.04 3.93 4.11 3sliA1 SER 565 H 0.01 0.11 0.06 -0.55 8.46 8.09 3sliA1 SER 565 HA 0.00 0.09 0.37 -0.75 4.49 4.20 3sliA1 SER 565 HB2 0.04 -0.01 -0.02 -0.04 3.95 3.92 3sliA1 SER 565 HB3 0.02 0.01 0.04 -0.04 3.93 3.96 3sliA1 ALA 566 H 0.02 0.08 -0.25 -0.55 8.40 7.70 3sliA1 ALA 566 HA 0.01 0.02 0.48 -0.75 4.34 4.09 3sliA1 ALA 566 HB3 0.03 0.01 -0.01 -0.04 1.41 1.40 3sliA1 GLU 567 H 0.00 -0.10 0.07 -0.55 8.60 8.03 3sliA1 GLU 567 HA 0.02 0.47 0.89 -0.75 4.29 4.91 3sliA1 GLU 567 HB2 0.00 -0.04 0.08 -0.04 2.09 2.09 3sliA1 GLU 567 HB3 -0.01 -0.14 0.23 -0.04 1.99 2.02 3sliA1 GLU 567 HG2 0.03 0.08 -0.02 -0.04 2.34 2.39 3sliA1 GLU 567 HG3 0.05 0.12 0.13 -0.04 2.34 2.60 3sliA1 LEU 568 H -0.04 -0.03 0.15 -0.55 8.37 7.90 3sliA1 LEU 568 HA -0.11 0.32 0.66 -0.75 4.35 4.46 3sliA1 LEU 568 HB2 -0.14 0.03 0.09 -0.04 1.64 1.57 3sliA1 LEU 568 HB3 -0.12 -0.14 0.04 -0.04 1.64 1.38 3sliA1 LEU 568 HG -0.54 -0.01 -0.22 -0.04 1.64 0.83 3sliA1 LEU 568 HD13 -0.47 0.07 0.09 -0.04 0.93 0.58 3sliA1 LEU 568 HD23 -0.24 -0.01 -0.14 -0.04 0.89 0.45 3sliA1 GLY 569 H -0.35 0.72 0.31 -0.55 8.43 8.57 3sliA1 GLY 569 HA2 -0.10 0.02 0.64 -0.51 4.01 4.06 3sliA1 GLY 569 HA3 0.04 0.03 0.27 -0.51 4.01 3.84 3sliA1 PHE 570 H 0.09 0.55 0.35 -0.55 8.34 8.76 3sliA1 PHE 570 HA 0.04 0.20 0.73 -0.75 4.62 4.83 3sliA1 PHE 570 HB2 0.17 0.01 -0.09 -0.04 3.15 3.21 3sliA1 PHE 570 HB3 0.15 0.02 -0.02 -0.04 3.06 3.17 3sliA1 PHE 570 HD2 -0.07 -0.01 -0.31 -0.04 7.28 6.84 3sliA1 PHE 570 HE2 -0.91 -0.03 -0.22 -0.04 7.38 6.18 3sliA1 PHE 570 HZ -1.31 -0.04 -0.18 -0.04 7.32 5.76 3sliA1 MET 571 H 0.24 0.54 0.29 -0.55 8.47 9.00 3sliA1 MET 571 HA 0.08 0.39 0.83 -0.75 4.52 5.07 3sliA1 MET 571 HB2 0.23 -0.04 -0.07 -0.04 2.15 2.23 3sliA1 MET 571 HB3 0.04 0.00 -0.13 -0.04 2.03 1.90 3sliA1 MET 571 HG2 -0.06 0.10 -0.03 -0.04 2.63 2.60 3sliA1 MET 571 HG3 -0.05 -0.06 -0.11 -0.04 2.56 2.30 3sliA1 MET 571 HE3 -0.72 0.00 -0.18 -0.04 2.10 1.16 3sliA1 TYR 572 H -0.04 0.52 0.33 -0.55 8.29 8.55 3sliA1 TYR 572 HA 0.33 0.35 0.98 -0.75 4.56 5.46 3sliA1 TYR 572 HB2 0.04 0.05 0.10 -0.04 3.06 3.21 3sliA1 TYR 572 HB3 0.12 -0.01 -0.08 -0.04 2.98 2.97 3sliA1 TYR 572 HD2 -0.00 -0.02 -0.32 -0.04 7.15 6.76 3sliA1 TYR 572 HE2 -0.03 -0.01 -0.16 -0.04 6.85 6.61 3sliA1 SER 573 H -0.06 0.57 0.37 -0.55 8.46 8.80 3sliA1 SER 573 HA -0.40 0.24 1.03 -0.75 4.49 4.60 3sliA1 SER 573 HB2 -2.27 0.18 -0.14 -0.04 3.95 1.69 3sliA1 SER 573 HB3 -1.28 -0.01 0.08 -0.04 3.93 2.68 3sliA1 ASP 574 H -0.17 0.23 0.16 -0.55 8.40 8.08 3sliA1 ASP 574 HA -0.14 0.24 0.89 -0.75 4.63 4.86 3sliA1 ASP 574 HB2 -0.04 0.00 0.04 -0.04 2.71 2.68 3sliA1 ASP 574 HB3 -0.07 0.06 0.11 -0.04 2.70 2.75 3sliA1 ASP 575 H -0.28 0.02 -0.06 -0.55 8.40 7.53 3sliA1 ASP 575 HA -0.26 0.34 0.91 -0.75 4.63 4.87 3sliA1 ASP 575 HB2 -0.04 0.07 0.17 -0.04 2.71 2.87 3sliA1 ASP 575 HB3 -0.08 0.09 -0.03 -0.04 2.70 2.64 3sliA1 HIS 576 H -0.52 0.26 -0.30 -0.55 8.41 7.30 3sliA1 HIS 576 HA -0.02 0.09 0.25 -0.75 4.63 4.20 3sliA1 HIS 576 HB2 0.02 0.12 -0.12 -0.04 3.26 3.25 3sliA1 HIS 576 HB3 0.09 -0.03 0.13 -0.04 3.20 3.35 3sliA1 HIS 576 HD2 -0.01 0.03 -0.22 -0.04 6.97 6.73 3sliA1 HIS 576 HE1 0.01 0.04 -0.01 -0.04 7.75 7.75 3sliA1 GLY 577 H -0.40 -0.02 -0.26 -0.55 8.43 7.20 3sliA1 GLY 577 HA2 -0.44 0.02 0.14 -0.51 4.01 3.21 3sliA1 GLY 577 HA3 0.15 0.18 0.51 -0.51 4.01 4.35 3sliA1 ASP 578 H -0.06 0.34 -0.33 -0.55 8.40 7.80 3sliA1 ASP 578 HA 0.14 0.11 0.45 -0.75 4.63 4.59 3sliA1 ASP 578 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.73 3sliA1 ASP 578 HB3 0.05 -0.02 0.02 -0.04 2.70 2.71 3sliA1 ASN 579 H -0.28 -0.01 -0.12 -0.55 8.53 7.58 3sliA1 ASN 579 HA 0.09 0.23 0.80 -0.75 4.76 5.12 3sliA1 ASN 579 HB2 -0.09 -0.12 -0.03 -0.04 2.88 2.60 3sliA1 ASN 579 HB3 -0.01 0.08 -0.06 -0.04 2.79 2.76 3sliA1 ASN 579 HD21 0.03 0.04 -0.14 -0.04 7.03 6.92 3sliA1 ASN 579 HD22 -0.02 -0.10 -0.17 -0.04 7.74 7.42 3sliA1 TRP 580 H 0.29 0.24 0.13 -0.55 7.97 8.08 3sliA1 TRP 580 HA -0.02 0.32 0.94 -0.75 4.62 5.11 3sliA1 TRP 580 HB2 0.30 0.04 -0.01 -0.04 3.23 3.51 3sliA1 TRP 580 HB3 0.18 0.00 -0.11 -0.04 3.23 3.26 3sliA1 TRP 580 HD1 0.15 0.03 -0.26 -0.04 7.22 7.10 3sliA1 TRP 580 HE1 0.17 0.28 -0.20 -0.04 10.20 10.41 3sliA1 TRP 580 HE3 0.04 -0.03 -0.53 -0.04 7.59 7.03 3sliA1 TRP 580 HZ2 -0.11 0.02 -0.16 -0.04 7.44 7.15 3sliA1 TRP 580 HZ3 0.00 0.10 -0.38 -0.04 7.13 6.81 3sliA1 TRP 580 HH2 -0.04 -0.02 -0.24 -0.04 7.19 6.84 3sliA1 THR 581 H -0.16 0.54 0.35 -0.55 8.28 8.47 3sliA1 THR 581 HA -0.09 0.13 0.90 -0.75 4.39 4.58 3sliA1 THR 581 HB -1.27 -0.01 0.11 -0.04 4.32 3.11 3sliA1 THR 581 HG23 -0.20 0.02 -0.14 -0.04 1.22 0.86 3sliA1 TYR 582 H -0.22 0.14 0.15 -0.55 8.29 7.81 3sliA1 TYR 582 HA -0.44 0.27 0.89 -0.75 4.56 4.53 3sliA1 TYR 582 HB2 -2.04 -0.04 -0.03 -0.04 3.06 0.92 3sliA1 TYR 582 HB3 -0.48 -0.02 0.09 -0.04 2.98 2.52 3sliA1 TYR 582 HD2 -0.19 0.06 -0.08 -0.04 7.15 6.90 3sliA1 TYR 582 HE2 -0.04 -0.06 -0.14 -0.04 6.85 6.57 3sliA1 VAL 583 H -0.34 0.71 0.36 -0.55 8.24 8.42 3sliA1 VAL 583 HA -0.25 0.14 0.90 -0.75 4.13 4.16 3sliA1 VAL 583 HB 0.24 -0.08 0.00 -0.04 2.12 2.25 3sliA1 VAL 583 HG13 0.20 0.02 -0.25 -0.04 0.97 0.91 3sliA1 VAL 583 HG23 0.23 0.01 -0.25 -0.04 0.95 0.90 3sliA1 GLU 584 H -0.22 0.19 0.13 -0.55 8.60 8.16 3sliA1 GLU 584 HA -0.17 0.13 0.81 -0.75 4.29 4.30 3sliA1 GLU 584 HB2 -0.06 -0.00 0.15 -0.04 2.09 2.14 3sliA1 GLU 584 HB3 -0.02 0.11 0.07 -0.04 1.99 2.11 3sliA1 GLU 584 HG2 -0.02 0.02 -0.08 -0.04 2.34 2.22 3sliA1 GLU 584 HG3 -0.18 -0.01 -0.05 -0.04 2.34 2.06 3sliA1 ALA 585 H -0.01 0.59 0.21 -0.55 8.40 8.64 3sliA1 ALA 585 HA 0.26 0.16 0.76 -0.75 4.34 4.76 3sliA1 ALA 585 HB3 -0.01 -0.00 -0.17 -0.04 1.41 1.18 3sliA1 ASP 586 H 0.02 0.24 0.04 -0.55 8.40 8.15 3sliA1 ASP 586 HA 0.05 0.18 0.48 -0.75 4.63 4.58 3sliA1 ASP 586 HB2 0.02 -0.12 0.23 -0.04 2.71 2.79 3sliA1 ASP 586 HB3 0.02 0.22 -0.04 -0.04 2.70 2.87 3sliA1 ASN 587 H 0.02 0.12 0.15 -0.55 8.53 8.26 3sliA1 ASN 587 HA 0.01 0.50 1.05 -0.75 4.76 5.57 3sliA1 ASN 587 HB2 0.01 0.05 0.22 -0.04 2.88 3.12 3sliA1 ASN 587 HB3 0.02 0.00 -0.02 -0.04 2.79 2.75 3sliA1 ASN 587 HD21 0.01 -0.02 0.01 -0.04 7.03 7.00 3sliA1 ASN 587 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 3sliA1 LEU 588 H 0.01 -0.07 -0.03 -0.55 8.37 7.73 3sliA1 LEU 588 HA 0.00 0.10 0.63 -0.75 4.35 4.33 3sliA1 LEU 588 HB2 -0.00 -0.09 0.14 -0.04 1.64 1.65 3sliA1 LEU 588 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 3sliA1 LEU 588 HG 0.00 -0.09 0.08 -0.04 1.64 1.59 3sliA1 LEU 588 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 3sliA1 LEU 588 HD23 0.00 0.04 0.00 -0.04 0.89 0.89 3sliA1 THR 589 H 0.00 0.12 0.17 -0.55 8.28 8.03 3sliA1 THR 589 HA -0.01 0.46 0.78 -0.75 4.39 4.86 3sliA1 THR 589 HB -0.01 0.03 0.14 -0.04 4.32 4.44 3sliA1 THR 589 HG23 -0.00 0.05 -0.04 -0.04 1.22 1.19 3sliA1 GLY 590 H 0.01 -0.03 -0.11 -0.55 8.43 7.74 3sliA1 GLY 590 HA2 0.02 0.15 0.43 -0.51 4.01 4.10 3sliA1 GLY 590 HA3 0.02 -0.04 0.27 -0.51 4.01 3.75 3sliA1 GLY 591 H 0.01 0.07 -0.23 -0.55 8.43 7.73 3sliA1 GLY 591 HA2 0.02 0.32 0.30 -0.51 4.01 4.13 3sliA1 GLY 591 HA3 0.03 0.05 0.34 -0.51 4.01 3.92 3sliA1 ALA 592 H 0.06 -0.12 -0.19 -0.55 8.40 7.61 3sliA1 ALA 592 HA 0.09 0.17 0.44 -0.75 4.34 4.29 3sliA1 ALA 592 HB3 0.00 -0.00 -0.05 -0.04 1.41 1.31 3sliA1 THR 593 H -0.00 0.20 -0.03 -0.55 8.28 7.90 3sliA1 THR 593 HA -0.38 0.12 0.40 -0.75 4.39 3.77 3sliA1 THR 593 HB -0.08 0.10 0.14 -0.04 4.32 4.44 3sliA1 THR 593 HG23 -0.11 -0.02 -0.05 -0.04 1.22 1.00 3sliA1 ALA 594 H -0.45 0.39 -0.12 -0.55 8.40 7.68 3sliA1 ALA 594 HA -0.24 0.43 0.52 -0.75 4.34 4.30 3sliA1 ALA 594 HB3 -0.10 -0.05 -0.01 -0.04 1.41 1.21 3sliA1 GLU 595 H -0.40 0.34 -0.28 -0.55 8.60 7.71 3sliA1 GLU 595 HA -0.07 0.04 0.41 -0.75 4.29 3.92 3sliA1 GLU 595 HB2 -0.19 -0.05 0.15 -0.04 2.09 1.95 3sliA1 GLU 595 HB3 -0.08 0.10 0.08 -0.04 1.99 2.05 3sliA1 GLU 595 HG2 0.10 0.09 0.05 -0.04 2.34 2.54 3sliA1 GLU 595 HG3 -0.44 -0.07 -0.13 -0.04 2.34 1.65 3sliA1 ALA 596 H -0.04 0.17 0.27 -0.55 8.40 8.25 3sliA1 ALA 596 HA -0.05 0.26 1.16 -0.75 4.34 4.96 3sliA1 ALA 596 HB3 -0.14 -0.02 -0.05 -0.04 1.41 1.16 3sliA1 GLN 597 H 0.06 0.56 0.42 -0.55 8.47 8.96 3sliA1 GLN 597 HA 0.09 0.20 0.87 -0.75 4.36 4.76 3sliA1 GLN 597 HB2 0.10 -0.08 0.12 -0.04 2.15 2.24 3sliA1 GLN 597 HB3 0.12 0.07 0.23 -0.04 2.02 2.40 3sliA1 GLN 597 HG2 0.04 0.02 -0.23 -0.04 2.40 2.19 3sliA1 GLN 597 HG3 0.07 -0.03 0.25 -0.04 2.39 2.64 3sliA1 GLN 597 HE21 0.09 -0.01 0.14 -0.04 6.97 7.15 3sliA1 GLN 597 HE22 0.06 0.38 0.31 -0.04 7.69 8.40 3sliA1 ILE 598 H 0.15 0.27 0.23 -0.55 8.25 8.35 3sliA1 ILE 598 HA 0.19 0.18 1.09 -0.75 4.18 4.88 3sliA1 ILE 598 HB 0.18 0.01 -0.01 -0.04 1.89 2.03 3sliA1 ILE 598 HG12 0.29 -0.00 -0.20 -0.04 1.49 1.54 3sliA1 ILE 598 HG13 0.20 -0.03 -0.17 -0.04 1.21 1.17 3sliA1 ILE 598 HG23 0.21 -0.02 -0.25 -0.04 0.93 0.83 3sliA1 ILE 598 HD13 0.32 0.01 -0.18 -0.04 0.88 0.99 3sliA1 VAL 599 H 0.20 0.69 0.37 -0.55 8.24 8.95 3sliA1 VAL 599 HA 0.14 0.11 0.85 -0.75 4.13 4.48 3sliA1 VAL 599 HB 0.30 0.05 -0.06 -0.04 2.12 2.36 3sliA1 VAL 599 HG13 0.15 -0.02 -0.24 -0.04 0.97 0.83 3sliA1 VAL 599 HG23 0.16 0.03 -0.33 -0.04 0.95 0.78 3sliA1 GLU 600 H 0.08 0.16 0.15 -0.55 8.60 8.44 3sliA1 GLU 600 HA 0.03 0.19 1.01 -0.75 4.29 4.76 3sliA1 GLU 600 HB2 0.05 -0.02 0.00 -0.04 2.09 2.08 3sliA1 GLU 600 HB3 0.03 -0.01 0.13 -0.04 1.99 2.10 3sliA1 GLU 600 HG2 -0.01 0.27 -0.13 -0.04 2.34 2.42 3sliA1 GLU 600 HG3 -0.00 0.11 -0.00 -0.04 2.34 2.41 3sliA1 MET 601 H -0.05 0.77 0.20 -0.55 8.47 8.85 3sliA1 MET 601 HA -0.25 0.19 0.56 -0.75 4.52 4.27 3sliA1 MET 601 HB2 -0.12 -0.11 -0.03 -0.04 2.15 1.85 3sliA1 MET 601 HB3 -0.89 -0.02 0.01 -0.04 2.03 1.10 3sliA1 MET 601 HG2 -0.05 0.02 -0.29 -0.04 2.63 2.27 3sliA1 MET 601 HG3 -0.02 -0.04 -0.21 -0.04 2.56 2.25 3sliA1 MET 601 HE3 -0.00 -0.01 -0.41 -0.04 2.10 1.64 3sliA1 PRO 602 HA -0.05 0.13 0.37 -0.51 4.44 4.39 3sliA1 PRO 602 HB2 0.06 -0.03 0.05 -0.04 2.28 2.31 3sliA1 PRO 602 HB3 0.00 0.08 0.08 -0.04 2.02 2.14 3sliA1 PRO 602 HG2 -0.11 0.08 0.05 -0.04 2.03 2.00 3sliA1 PRO 602 HG3 -0.11 0.10 0.08 -0.04 2.03 2.06 3sliA1 PRO 602 HD2 -1.20 0.05 0.12 -0.04 3.68 2.60 3sliA1 PRO 602 HD3 -0.43 0.18 0.16 -0.04 3.65 3.52 3sliA1 ASP 603 H 0.06 0.05 -0.26 -0.55 8.40 7.70 3sliA1 ASP 603 HA 0.04 0.22 0.64 -0.75 4.63 4.77 3sliA1 ASP 603 HB2 0.05 0.02 0.14 -0.04 2.71 2.87 3sliA1 ASP 603 HB3 0.14 0.04 0.03 -0.04 2.70 2.88 3sliA1 GLY 604 H -0.02 0.55 -0.38 -0.55 8.43 8.03 3sliA1 GLY 604 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.78 3sliA1 GLY 604 HA3 -0.02 0.23 0.69 -0.51 4.01 4.40 3sliA1 SER 605 H 0.02 -0.05 -0.24 -0.55 8.46 7.64 3sliA1 SER 605 HA -0.09 0.03 0.55 -0.75 4.49 4.23 3sliA1 SER 605 HB2 -0.03 0.16 0.15 -0.04 3.95 4.19 3sliA1 SER 605 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.96 3sliA1 LEU 606 H -0.14 0.51 0.37 -0.55 8.37 8.57 3sliA1 LEU 606 HA 0.04 0.26 1.17 -0.75 4.35 5.06 3sliA1 LEU 606 HB2 -0.03 -0.13 -0.01 -0.04 1.64 1.42 3sliA1 LEU 606 HB3 0.19 0.13 -0.06 -0.04 1.64 1.86 3sliA1 LEU 606 HG -0.10 -0.07 -0.22 -0.04 1.64 1.21 3sliA1 LEU 606 HD13 -0.03 -0.01 -0.26 -0.04 0.93 0.59 3sliA1 LEU 606 HD23 0.03 0.03 -0.23 -0.04 0.89 0.68 3sliA1 LYS 607 H 0.14 0.76 0.31 -0.55 8.42 9.07 3sliA1 LYS 607 HA 0.15 0.25 1.04 -0.75 4.32 5.01 3sliA1 LYS 607 HB2 0.13 -0.03 0.01 -0.04 1.87 1.95 3sliA1 LYS 607 HB3 -0.13 0.06 -0.05 -0.04 1.79 1.63 3sliA1 LYS 607 HG2 0.05 0.04 -0.04 -0.04 1.46 1.47 3sliA1 LYS 607 HG3 0.07 -0.11 -0.29 -0.04 1.46 1.08 3sliA1 LYS 607 HD2 0.13 -0.03 -0.18 -0.04 1.69 1.57 3sliA1 LYS 607 HD3 0.09 0.04 -0.13 -0.04 1.68 1.64 3sliA1 LYS 607 HE2 0.13 -0.11 -0.19 -0.04 2.99 2.78 3sliA1 LYS 607 HE3 0.12 -0.01 -0.25 -0.04 2.99 2.81 3sliA1 THR 608 H 0.07 0.65 0.32 -0.55 8.28 8.77 3sliA1 THR 608 HA 0.08 0.26 1.07 -0.75 4.39 5.05 3sliA1 THR 608 HB -0.21 -0.07 0.04 -0.04 4.32 4.04 3sliA1 THR 608 HG23 -0.05 0.03 -0.21 -0.04 1.22 0.95 3sliA1 TYR 609 H 0.17 0.56 0.34 -0.55 8.29 8.82 3sliA1 TYR 609 HA 0.00 0.34 1.04 -0.75 4.56 5.19 3sliA1 TYR 609 HB2 0.03 -0.02 0.10 -0.04 3.06 3.12 3sliA1 TYR 609 HB3 -0.05 0.04 0.00 -0.04 2.98 2.94 3sliA1 TYR 609 HD2 0.07 0.06 -0.14 -0.04 7.15 7.09 3sliA1 TYR 609 HE2 0.22 -0.01 -0.16 -0.04 6.85 6.86 3sliA1 LEU 610 H -0.00 0.56 0.29 -0.55 8.37 8.67 3sliA1 LEU 610 HA -0.05 0.25 1.05 -0.75 4.35 4.85 3sliA1 LEU 610 HB2 -0.12 0.17 -0.18 -0.04 1.64 1.47 3sliA1 LEU 610 HB3 -0.11 -0.06 -0.30 -0.04 1.64 1.13 3sliA1 LEU 610 HG -0.08 -0.13 -0.13 -0.04 1.64 1.26 3sliA1 LEU 610 HD13 -0.11 0.02 -0.14 -0.04 0.93 0.67 3sliA1 LEU 610 HD23 -0.10 0.00 -0.32 -0.04 0.89 0.44 3sliA1 ARG 611 H -0.13 0.69 0.28 -0.55 8.46 8.75 3sliA1 ARG 611 HA -0.14 0.06 0.61 -0.75 4.34 4.11 3sliA1 ARG 611 HB2 -0.17 0.09 0.09 -0.04 1.90 1.87 3sliA1 ARG 611 HB3 -0.19 -0.08 0.24 -0.04 1.80 1.72 3sliA1 ARG 611 HG2 -0.17 0.11 -0.14 -0.04 1.67 1.43 3sliA1 ARG 611 HG3 -0.18 -0.13 0.08 -0.04 1.67 1.39 3sliA1 ARG 611 HD2 -0.18 -0.19 -0.43 -0.04 3.22 2.39 3sliA1 ARG 611 HD3 -0.19 -0.00 -0.01 -0.04 3.22 2.98 3sliA1 THR 612 H -0.13 0.32 0.26 -0.55 8.28 8.18 3sliA1 THR 612 HA -0.10 0.11 0.68 -0.75 4.39 4.33 3sliA1 THR 612 HB -0.06 -0.17 0.11 -0.04 4.32 4.15 3sliA1 THR 612 HG23 -0.08 0.03 -0.23 -0.04 1.22 0.90 3sliA1 GLY 613 H -0.05 0.03 0.07 -0.55 8.43 7.94 3sliA1 GLY 613 HA2 -0.05 0.29 0.63 -0.51 4.01 4.38 3sliA1 GLY 613 HA3 -0.02 -0.10 0.34 -0.51 4.01 3.72 3sliA1 SER 614 H -0.07 -0.01 -0.38 -0.55 8.46 7.46 3sliA1 SER 614 HA -0.04 0.16 0.83 -0.75 4.49 4.69 3sliA1 SER 614 HB2 -0.05 0.02 -0.08 -0.04 3.95 3.79 3sliA1 SER 614 HB3 -0.04 -0.04 0.05 -0.04 3.93 3.86 3sliA1 ASN 615 H -0.06 0.08 0.04 -0.55 8.53 8.05 3sliA1 ASN 615 HA -0.12 0.30 0.07 -0.75 4.76 4.26 3sliA1 ASN 615 HB2 -0.05 -0.08 0.12 -0.04 2.88 2.82 3sliA1 ASN 615 HB3 -0.07 0.01 0.19 -0.04 2.79 2.87 3sliA1 ASN 615 HD21 -0.08 0.04 0.18 -0.04 7.03 7.12 3sliA1 ASN 615 HD22 -0.08 -0.03 0.12 -0.04 7.74 7.70 3sliA1 CYS 616 H -0.10 0.52 -0.42 -0.55 8.50 7.96 3sliA1 CYS 616 HA -0.12 0.15 0.43 -0.75 4.58 4.29 3sliA1 CYS 616 HB2 -0.09 0.03 0.07 -0.04 2.97 2.95 3sliA1 CYS 616 HB3 -0.08 0.10 -0.17 -0.04 2.97 2.78 3sliA1 ILE 617 H -0.14 0.24 0.17 -0.55 8.25 7.98 3sliA1 ILE 617 HA -0.11 0.24 0.85 -0.75 4.18 4.41 3sliA1 ILE 617 HB -0.19 -0.01 0.14 -0.04 1.89 1.79 3sliA1 ILE 617 HG12 -0.18 -0.01 -0.07 -0.04 1.49 1.20 3sliA1 ILE 617 HG13 -0.15 0.01 -0.03 -0.04 1.21 1.00 3sliA1 ILE 617 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.74 3sliA1 ILE 617 HD13 -0.23 -0.00 -0.11 -0.04 0.88 0.50 3sliA1 ALA 618 H -0.06 0.57 0.22 -0.55 8.40 8.59 3sliA1 ALA 618 HA -0.03 0.22 0.92 -0.75 4.34 4.69 3sliA1 ALA 618 HB3 -0.04 -0.03 -0.11 -0.04 1.41 1.19 3sliA1 GLU 619 H -0.02 0.46 0.29 -0.55 8.60 8.79 3sliA1 GLU 619 HA -0.26 0.37 1.05 -0.75 4.29 4.70 3sliA1 GLU 619 HB2 -0.01 -0.01 -0.06 -0.04 2.09 1.97 3sliA1 GLU 619 HB3 -0.00 0.03 0.11 -0.04 1.99 2.10 3sliA1 GLU 619 HG2 -0.12 -0.00 -0.25 -0.04 2.34 1.92 3sliA1 GLU 619 HG3 -0.62 0.00 -0.04 -0.04 2.34 1.64 3sliA1 VAL 620 H -0.11 0.61 0.34 -0.55 8.24 8.54 3sliA1 VAL 620 HA 0.08 0.23 0.72 -0.75 4.13 4.42 3sliA1 VAL 620 HB 0.31 0.01 -0.02 -0.04 2.12 2.38 3sliA1 VAL 620 HG13 0.03 0.01 -0.34 -0.04 0.97 0.63 3sliA1 VAL 620 HG23 -0.08 -0.00 -0.10 -0.04 0.95 0.72 3sliA1 THR 621 H 0.18 0.13 0.22 -0.55 8.28 8.27 3sliA1 THR 621 HA 0.20 0.37 1.17 -0.75 4.39 5.38 3sliA1 THR 621 HB 0.03 -0.09 0.12 -0.04 4.32 4.34 3sliA1 THR 621 HG23 0.00 0.02 -0.04 -0.04 1.22 1.17 3sliA1 SER 622 H -0.25 0.71 0.38 -0.55 8.46 8.76 3sliA1 SER 622 HA -0.56 0.22 0.97 -0.75 4.49 4.36 3sliA1 SER 622 HB2 -3.13 0.17 -0.07 -0.04 3.95 0.88 3sliA1 SER 622 HB3 -1.33 -0.00 0.10 -0.04 3.93 2.66 3sliA1 ILE 623 H -0.30 0.24 0.15 -0.55 8.25 7.80 3sliA1 ILE 623 HA -0.15 0.18 0.86 -0.75 4.18 4.31 3sliA1 ILE 623 HB -0.13 0.06 0.01 -0.04 1.89 1.78 3sliA1 ILE 623 HG12 -0.12 0.01 -0.16 -0.04 1.49 1.18 3sliA1 ILE 623 HG13 -0.08 -0.12 -0.12 -0.04 1.21 0.85 3sliA1 ILE 623 HG23 -0.07 0.01 0.11 -0.04 0.93 0.93 3sliA1 ILE 623 HD13 -0.05 0.05 -0.39 -0.04 0.88 0.45 3sliA1 ASP 624 H -0.36 0.02 -0.04 -0.55 8.40 7.47 3sliA1 ASP 624 HA -0.18 0.31 0.93 -0.75 4.63 4.94 3sliA1 ASP 624 HB2 -0.17 0.10 0.16 -0.04 2.71 2.75 3sliA1 ASP 624 HB3 -0.16 0.06 -0.06 -0.04 2.70 2.50 3sliA1 GLY 625 H -0.25 0.18 -0.25 -0.55 8.43 7.56 3sliA1 GLY 625 HA2 -0.21 0.13 0.21 -0.51 4.01 3.63 3sliA1 GLY 625 HA3 -0.24 0.12 0.29 -0.51 4.01 3.66 3sliA1 GLY 626 H -0.60 -0.12 -0.33 -0.55 8.43 6.83 3sliA1 GLY 626 HA2 -0.98 0.01 0.10 -0.51 4.01 2.63 3sliA1 GLY 626 HA3 -0.19 0.20 0.43 -0.51 4.01 3.95 3sliA1 GLU 627 H -0.38 0.16 -0.33 -0.55 8.60 7.50 3sliA1 GLU 627 HA -0.03 0.16 0.45 -0.75 4.29 4.11 3sliA1 GLU 627 HB2 -0.19 -0.06 0.06 -0.04 2.09 1.86 3sliA1 GLU 627 HB3 -0.08 -0.01 -0.01 -0.04 1.99 1.86 3sliA1 GLU 627 HG2 -0.17 0.00 -0.10 -0.04 2.34 2.04 3sliA1 GLU 627 HG3 -0.38 0.07 -0.14 -0.04 2.34 1.85 3sliA1 THR 628 H -0.43 -0.01 -0.04 -0.55 8.28 7.25 3sliA1 THR 628 HA 0.00 0.29 0.70 -0.75 4.39 4.63 3sliA1 THR 628 HB -0.05 0.07 0.03 -0.04 4.32 4.32 3sliA1 THR 628 HG23 -0.06 0.01 -0.20 -0.04 1.22 0.93 3sliA1 TRP 629 H 0.18 0.31 0.13 -0.55 7.97 8.05 3sliA1 TRP 629 HA -0.05 0.19 0.96 -0.75 4.62 4.98 3sliA1 TRP 629 HB2 0.04 0.14 0.05 -0.04 3.23 3.41 3sliA1 TRP 629 HB3 0.02 0.03 -0.05 -0.04 3.23 3.19 3sliA1 TRP 629 HD1 0.01 0.06 -0.42 -0.04 7.22 6.83 3sliA1 TRP 629 HE1 -0.48 0.34 -0.28 -0.04 10.20 9.74 3sliA1 TRP 629 HE3 -0.04 -0.04 -0.53 -0.04 7.59 6.94 3sliA1 TRP 629 HZ2 -1.00 0.05 -0.17 -0.04 7.44 6.28 3sliA1 TRP 629 HZ3 -0.09 0.05 -0.36 -0.04 7.13 6.70 3sliA1 TRP 629 HH2 -0.26 0.00 -0.26 -0.04 7.19 6.63 3sliA1 SER 630 H 0.16 0.40 0.33 -0.55 8.46 8.81 3sliA1 SER 630 HA 0.05 0.03 0.52 -0.75 4.49 4.35 3sliA1 SER 630 HB2 0.04 0.01 0.21 -0.04 3.95 4.17 3sliA1 SER 630 HB3 0.02 -0.06 0.19 -0.04 3.93 4.04 3sliA1 ASP 631 H 0.04 0.03 0.19 -0.55 8.40 8.11 3sliA1 ASP 631 HA 0.05 0.08 0.52 -0.75 4.63 4.52 3sliA1 ASP 631 HB2 0.02 0.01 0.06 -0.04 2.71 2.76 3sliA1 ASP 631 HB3 0.02 0.02 0.12 -0.04 2.70 2.82 3sliA1 ARG 632 H 0.02 0.02 0.16 -0.55 8.46 8.10 3sliA1 ARG 632 HA 0.01 0.26 0.46 -0.75 4.34 4.31 3sliA1 ARG 632 HB2 -0.01 -0.06 0.07 -0.04 1.90 1.87 3sliA1 ARG 632 HB3 -0.02 0.00 -0.10 -0.04 1.80 1.64 3sliA1 ARG 632 HG2 -0.02 0.07 -0.11 -0.04 1.67 1.56 3sliA1 ARG 632 HG3 -0.00 -0.04 0.04 -0.04 1.67 1.63 3sliA1 ARG 632 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 3sliA1 ARG 632 HD3 -0.04 0.04 -0.09 -0.04 3.22 3.09 3sliA1 VAL 633 H -0.00 0.44 0.33 -0.55 8.24 8.46 3sliA1 VAL 633 HA 0.00 0.16 0.87 -0.75 4.13 4.42 3sliA1 VAL 633 HB 0.02 -0.01 0.15 -0.04 2.12 2.24 3sliA1 VAL 633 HG13 0.02 0.04 -0.02 -0.04 0.97 0.97 3sliA1 VAL 633 HG23 0.02 0.03 -0.12 -0.04 0.95 0.84 3sliA1 PRO 634 HA -0.03 0.17 0.48 -0.51 4.44 4.55 3sliA1 PRO 634 HB2 -0.02 -0.03 -0.02 -0.04 2.28 2.16 3sliA1 PRO 634 HB3 -0.04 0.06 -0.04 -0.04 2.02 1.96 3sliA1 PRO 634 HG2 -0.02 0.02 0.00 -0.04 2.03 1.99 3sliA1 PRO 634 HG3 -0.03 0.02 -0.06 -0.04 2.03 1.92 3sliA1 PRO 634 HD2 -0.00 0.09 0.18 -0.04 3.68 3.90 3sliA1 PRO 634 HD3 -0.01 0.18 0.10 -0.04 3.65 3.88 3sliA1 LEU 635 H -0.05 0.78 0.31 -0.55 8.37 8.86 3sliA1 LEU 635 HA 0.05 0.04 0.62 -0.75 4.35 4.31 3sliA1 LEU 635 HB2 0.05 -0.00 -0.07 -0.04 1.64 1.57 3sliA1 LEU 635 HB3 -0.16 0.00 0.19 -0.04 1.64 1.64 3sliA1 LEU 635 HG -0.52 -0.01 -0.15 -0.04 1.64 0.91 3sliA1 LEU 635 HD13 0.14 -0.01 -0.06 -0.04 0.93 0.96 3sliA1 LEU 635 HD23 -0.53 -0.01 -0.10 -0.04 0.89 0.21 3sliA1 GLN 636 H 0.01 0.22 0.10 -0.55 8.47 8.26 3sliA1 GLN 636 HA -0.06 -0.02 0.36 -0.75 4.36 3.89 3sliA1 GLN 636 HB2 0.02 0.06 0.13 -0.04 2.15 2.31 3sliA1 GLN 636 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 3sliA1 GLN 636 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 3sliA1 GLN 636 HG3 -0.01 0.00 -0.06 -0.04 2.39 2.29 3sliA1 GLN 636 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 3sliA1 GLN 636 HE22 0.00 0.04 -0.00 -0.04 7.69 7.69 3sliA1 GLY 637 H -0.09 0.11 0.12 -0.55 8.43 8.02 3sliA1 GLY 637 HA2 -0.06 -0.03 0.34 -0.51 4.01 3.75 3sliA1 GLY 637 HA3 -0.09 0.16 0.55 -0.51 4.01 4.12 3sliA1 ILE 638 H -0.33 0.35 -0.32 -0.55 8.25 7.40 3sliA1 ILE 638 HA -0.53 0.15 0.89 -0.75 4.18 3.93 3sliA1 ILE 638 HB -0.68 -0.01 0.06 -0.04 1.89 1.21 3sliA1 ILE 638 HG12 -2.35 0.07 -0.17 -0.04 1.49 -1.00 3sliA1 ILE 638 HG13 -1.12 0.01 -0.31 -0.04 1.21 -0.25 3sliA1 ILE 638 HG23 -0.74 0.02 -0.14 -0.04 0.93 0.03 3sliA1 ILE 638 HD13 -2.04 -0.02 -0.13 -0.04 0.88 -1.35 3sliA1 SER 639 H -0.09 0.14 -0.01 -0.55 8.46 7.95 3sliA1 SER 639 HA -0.11 0.01 0.39 -0.75 4.49 4.02 3sliA1 SER 639 HB2 -0.03 0.28 0.04 -0.04 3.95 4.20 3sliA1 SER 639 HB3 -0.06 -0.05 0.04 -0.04 3.93 3.83 3sliA1 THR 640 H -0.12 0.21 0.14 -0.55 8.28 7.96 3sliA1 THR 640 HA -0.14 0.28 0.33 -0.75 4.39 4.10 3sliA1 THR 640 HB -0.17 0.16 -0.32 -0.04 4.32 3.95 3sliA1 THR 640 HG23 -0.17 0.04 -0.41 -0.04 1.22 0.65 3sliA1 THR 641 H -0.30 0.10 0.05 -0.55 8.28 7.58 3sliA1 THR 641 HA -0.26 0.30 0.71 -0.75 4.39 4.39 3sliA1 THR 641 HB -1.15 -0.17 0.03 -0.04 4.32 2.98 3sliA1 THR 641 HG23 -0.35 0.05 -0.44 -0.04 1.22 0.44 3sliA1 SER 642 H -0.22 0.13 0.12 -0.55 8.46 7.94 3sliA1 SER 642 HA -0.12 0.08 -0.01 -0.75 4.49 3.69 3sliA1 SER 642 HB2 -0.01 0.10 -0.03 -0.04 3.95 3.97 3sliA1 SER 642 HB3 -0.04 -0.01 0.06 -0.04 3.93 3.90 3sliA1 TYR 643 H -0.23 -0.03 -0.02 -0.55 8.29 7.45 3sliA1 TYR 643 HA -0.18 0.09 0.46 -0.75 4.56 4.18 3sliA1 TYR 643 HB2 -0.94 0.06 0.05 -0.04 3.06 2.19 3sliA1 TYR 643 HB3 -0.19 -0.03 0.08 -0.04 2.98 2.81 3sliA1 TYR 643 HD2 -0.94 0.11 -0.03 -0.04 7.15 6.25 3sliA1 TYR 643 HE2 -0.36 -0.02 -0.03 -0.04 6.85 6.39 3sliA1 GLY 644 H -0.82 -0.21 -0.57 -0.55 8.43 6.28 3sliA1 GLY 644 HA2 -0.38 -0.00 0.23 -0.51 4.01 3.35 3sliA1 GLY 644 HA3 -0.27 0.21 0.37 -0.51 4.01 3.82 3sliA1 THR 645 H -0.21 0.34 0.19 -0.55 8.28 8.06 3sliA1 THR 645 HA -0.05 0.06 0.67 -0.75 4.39 4.31 3sliA1 THR 645 HB -0.08 0.10 0.06 -0.04 4.32 4.36 3sliA1 THR 645 HG23 0.09 0.06 -0.00 -0.04 1.22 1.32 3sliA1 GLN 646 H -0.62 0.01 0.15 -0.55 8.47 7.46 3sliA1 GLN 646 HA -0.31 0.05 0.52 -0.75 4.36 3.87 3sliA1 GLN 646 HB2 -1.03 -0.04 0.18 -0.04 2.15 1.23 3sliA1 GLN 646 HB3 -1.74 -0.14 0.17 -0.04 2.02 0.26 3sliA1 GLN 646 HG2 -0.21 0.04 0.17 -0.04 2.40 2.35 3sliA1 GLN 646 HG3 -0.24 -0.01 0.08 -0.04 2.39 2.19 3sliA1 GLN 646 HE21 0.06 0.28 0.13 -0.04 6.97 7.39 3sliA1 GLN 646 HE22 0.02 0.37 0.12 -0.04 7.69 8.15 3sliA1 LEU 647 H -0.14 0.18 0.23 -0.55 8.37 8.09 3sliA1 LEU 647 HA -0.04 0.27 0.93 -0.75 4.35 4.76 3sliA1 LEU 647 HB2 -0.07 0.03 0.10 -0.04 1.64 1.66 3sliA1 LEU 647 HB3 -0.10 0.07 -0.05 -0.04 1.64 1.51 3sliA1 LEU 647 HG -0.07 -0.04 -0.01 -0.04 1.64 1.49 3sliA1 LEU 647 HD13 0.02 0.01 -0.35 -0.04 0.93 0.57 3sliA1 LEU 647 HD23 -0.07 -0.01 -0.24 -0.04 0.89 0.52 3sliA1 SER 648 H 0.03 0.49 0.34 -0.55 8.46 8.77 3sliA1 SER 648 HA 0.07 0.21 0.97 -0.75 4.49 4.98 3sliA1 SER 648 HB2 0.09 0.37 -0.03 -0.04 3.95 4.35 3sliA1 SER 648 HB3 0.10 -0.08 0.04 -0.04 3.93 3.95 3sliA1 VAL 649 H 0.10 0.33 0.21 -0.55 8.24 8.33 3sliA1 VAL 649 HA 0.10 0.40 0.92 -0.75 4.13 4.80 3sliA1 VAL 649 HB -0.00 0.01 -0.10 -0.04 2.12 1.99 3sliA1 VAL 649 HG13 0.23 -0.01 -0.11 -0.04 0.97 1.03 3sliA1 VAL 649 HG23 0.08 -0.01 -0.17 -0.04 0.95 0.81 3sliA1 ILE 650 H 0.14 0.53 0.34 -0.55 8.25 8.72 3sliA1 ILE 650 HA 0.14 0.23 0.90 -0.75 4.18 4.70 3sliA1 ILE 650 HB 0.15 0.05 0.16 -0.04 1.89 2.21 3sliA1 ILE 650 HG12 0.14 0.02 -0.06 -0.04 1.49 1.56 3sliA1 ILE 650 HG13 0.16 -0.10 -0.23 -0.04 1.21 1.00 3sliA1 ILE 650 HG23 0.14 0.02 -0.14 -0.04 0.93 0.91 3sliA1 ILE 650 HD13 0.18 0.01 -0.22 -0.04 0.88 0.81 3sliA1 ASN 651 H 0.12 0.16 0.26 -0.55 8.53 8.53 3sliA1 ASN 651 HA 0.11 0.16 0.83 -0.75 4.76 5.10 3sliA1 ASN 651 HB2 0.08 -0.03 0.22 -0.04 2.88 3.11 3sliA1 ASN 651 HB3 0.06 0.10 0.04 -0.04 2.79 2.95 3sliA1 ASN 651 HD21 0.03 0.31 0.14 -0.04 7.03 7.47 3sliA1 ASN 651 HD22 0.04 0.09 0.11 -0.04 7.74 7.94 3sliA1 TYR 652 H 0.17 0.58 0.35 -0.55 8.29 8.84 3sliA1 TYR 652 HA 0.05 0.10 0.86 -0.75 4.56 4.81 3sliA1 TYR 652 HB2 0.04 -0.03 -0.09 -0.04 3.06 2.94 3sliA1 TYR 652 HB3 0.02 0.08 0.08 -0.04 2.98 3.12 3sliA1 TYR 652 HD2 0.03 0.19 -0.01 -0.04 7.15 7.33 3sliA1 TYR 652 HE2 0.02 0.08 -0.02 -0.04 6.85 6.89 3sliA1 SER 653 H -0.53 0.15 0.13 -0.55 8.46 7.66 3sliA1 SER 653 HA -0.09 0.09 0.38 -0.75 4.49 4.11 3sliA1 SER 653 HB2 -0.11 -0.00 0.07 -0.04 3.95 3.87 3sliA1 SER 653 HB3 -0.15 0.01 0.10 -0.04 3.93 3.85 3sliA1 GLN 654 H -0.55 0.04 -0.12 -0.55 8.47 7.29 3sliA1 GLN 654 HA -0.02 0.23 0.94 -0.75 4.36 4.75 3sliA1 GLN 654 HB2 0.08 -0.06 0.04 -0.04 2.15 2.18 3sliA1 GLN 654 HB3 0.06 0.08 0.08 -0.04 2.02 2.20 3sliA1 GLN 654 HG2 -0.15 -0.07 -0.15 -0.04 2.40 1.99 3sliA1 GLN 654 HG3 -0.02 -0.03 -0.01 -0.04 2.39 2.29 3sliA1 GLN 654 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 3sliA1 GLN 654 HE22 -0.06 -0.03 -0.09 -0.04 7.69 7.47 3sliA1 PRO 655 HA 0.08 0.24 0.59 -0.51 4.44 4.84 3sliA1 PRO 655 HB2 0.04 -0.14 -0.31 -0.04 2.28 1.83 3sliA1 PRO 655 HB3 0.03 0.06 -0.23 -0.04 2.02 1.84 3sliA1 PRO 655 HG2 0.04 -0.05 0.01 -0.04 2.03 1.99 3sliA1 PRO 655 HG3 0.03 0.06 -0.01 -0.04 2.03 2.06 3sliA1 PRO 655 HD2 0.03 0.05 0.21 -0.04 3.68 3.93 3sliA1 PRO 655 HD3 0.02 0.18 0.12 -0.04 3.65 3.93 3sliA1 ILE 656 H 0.06 0.68 0.21 -0.55 8.25 8.65 3sliA1 ILE 656 HA 0.04 0.09 0.77 -0.75 4.18 4.32 3sliA1 ILE 656 HB 0.04 0.04 0.05 -0.04 1.89 1.98 3sliA1 ILE 656 HG12 -0.03 -0.01 -0.11 -0.04 1.49 1.30 3sliA1 ILE 656 HG13 0.10 0.11 -0.33 -0.04 1.21 1.05 3sliA1 ILE 656 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 3sliA1 ILE 656 HD13 -0.24 -0.01 -0.09 -0.04 0.88 0.50 3sliA1 ASP 657 H 0.03 0.18 0.08 -0.55 8.40 8.14 3sliA1 ASP 657 HA 0.05 0.03 0.30 -0.75 4.63 4.26 3sliA1 ASP 657 HB2 0.08 0.17 -0.13 -0.04 2.71 2.80 3sliA1 ASP 657 HB3 0.06 0.02 0.21 -0.04 2.70 2.95 3sliA1 GLY 658 H 0.04 0.03 -0.52 -0.55 8.43 7.43 3sliA1 GLY 658 HA2 0.03 -0.02 0.17 -0.51 4.01 3.68 3sliA1 GLY 658 HA3 0.02 0.10 0.41 -0.51 4.01 4.03 3sliA1 LYS 659 H 0.03 0.45 -0.37 -0.55 8.42 7.98 3sliA1 LYS 659 HA 0.02 0.21 0.98 -0.75 4.32 4.78 3sliA1 LYS 659 HB2 0.01 -0.00 0.04 -0.04 1.87 1.88 3sliA1 LYS 659 HB3 -0.00 0.17 0.15 -0.04 1.79 2.07 3sliA1 LYS 659 HG2 0.01 0.01 -0.07 -0.04 1.46 1.37 3sliA1 LYS 659 HG3 0.02 0.06 -0.25 -0.04 1.46 1.25 3sliA1 LYS 659 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 3sliA1 LYS 659 HD3 -0.01 0.05 -0.12 -0.04 1.68 1.57 3sliA1 LYS 659 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3sliA1 LYS 659 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 3sliA1 PRO 660 HA 0.02 0.09 0.52 -0.51 4.44 4.56 3sliA1 PRO 660 HB2 -0.05 -0.06 0.10 -0.04 2.28 2.22 3sliA1 PRO 660 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 3sliA1 PRO 660 HG2 -0.02 -0.02 0.11 -0.04 2.03 2.06 3sliA1 PRO 660 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 3sliA1 PRO 660 HD2 -0.00 0.29 0.34 -0.04 3.68 4.27 3sliA1 PRO 660 HD3 0.01 0.15 0.28 -0.04 3.65 4.06 3sliA1 ALA 661 H 0.06 0.28 0.28 -0.55 8.40 8.47 3sliA1 ALA 661 HA -0.04 0.30 1.21 -0.75 4.34 5.06 3sliA1 ALA 661 HB3 0.05 0.01 0.01 -0.04 1.41 1.45 3sliA1 ILE 662 H -0.07 0.66 0.43 -0.55 8.25 8.72 3sliA1 ILE 662 HA 0.09 0.23 0.99 -0.75 4.18 4.74 3sliA1 ILE 662 HB 0.11 0.04 0.04 -0.04 1.89 2.03 3sliA1 ILE 662 HG12 -0.25 0.07 -0.02 -0.04 1.49 1.24 3sliA1 ILE 662 HG13 -0.18 -0.07 -0.13 -0.04 1.21 0.79 3sliA1 ILE 662 HG23 0.04 -0.03 -0.19 -0.04 0.93 0.71 3sliA1 ILE 662 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 3sliA1 ILE 663 H 0.15 0.56 0.32 -0.55 8.25 8.73 3sliA1 ILE 663 HA 0.23 0.33 1.11 -0.75 4.18 5.10 3sliA1 ILE 663 HB 0.12 -0.07 0.02 -0.04 1.89 1.92 3sliA1 ILE 663 HG12 0.01 0.06 -0.19 -0.04 1.49 1.33 3sliA1 ILE 663 HG13 0.08 -0.08 -0.48 -0.04 1.21 0.69 3sliA1 ILE 663 HG23 0.07 0.02 -0.13 -0.04 0.93 0.84 3sliA1 ILE 663 HD13 -0.15 -0.01 -0.14 -0.04 0.88 0.54 3sliA1 LEU 664 H 0.31 0.64 0.35 -0.55 8.37 9.12 3sliA1 LEU 664 HA 0.08 0.37 1.25 -0.75 4.35 5.30 3sliA1 LEU 664 HB2 -0.07 -0.08 -0.11 -0.04 1.64 1.35 3sliA1 LEU 664 HB3 -0.21 -0.05 0.02 -0.04 1.64 1.37 3sliA1 LEU 664 HG -0.14 0.12 0.01 -0.04 1.64 1.59 3sliA1 LEU 664 HD13 -0.65 -0.02 -0.12 -0.04 0.93 0.09 3sliA1 LEU 664 HD23 -0.33 0.00 -0.39 -0.04 0.89 0.13 3sliA1 SER 665 H 0.06 0.64 0.41 -0.55 8.46 9.03 3sliA1 SER 665 HA 0.12 0.36 1.09 -0.75 4.49 5.31 3sliA1 SER 665 HB2 0.13 -0.03 -0.12 -0.04 3.95 3.88 3sliA1 SER 665 HB3 0.13 -0.06 0.04 -0.04 3.93 4.00 3sliA1 SER 666 H 0.04 0.46 0.28 -0.55 8.46 8.70 3sliA1 SER 666 HA 0.12 0.15 0.47 -0.75 4.49 4.47 3sliA1 SER 666 HB2 -0.06 -0.11 -0.23 -0.04 3.95 3.51 3sliA1 SER 666 HB3 -0.06 0.21 -0.03 -0.04 3.93 4.02 3sliA1 PRO 667 HA -0.15 -0.04 0.28 -0.51 4.44 4.02 3sliA1 PRO 667 HB2 0.03 -0.08 0.09 -0.04 2.28 2.28 3sliA1 PRO 667 HB3 0.17 0.25 0.01 -0.04 2.02 2.42 3sliA1 PRO 667 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.07 3sliA1 PRO 667 HG3 0.11 -0.04 0.15 -0.04 2.03 2.22 3sliA1 PRO 667 HD2 0.06 0.16 0.21 -0.04 3.68 4.06 3sliA1 PRO 667 HD3 0.31 0.26 0.02 -0.04 3.65 4.21 3sliA1 ASN 668 H -0.08 0.59 0.19 -0.55 8.53 8.68 3sliA1 ASN 668 HA -0.01 0.32 0.74 -0.75 4.76 5.06 3sliA1 ASN 668 HB2 0.04 0.01 0.07 -0.04 2.88 2.97 3sliA1 ASN 668 HB3 -0.02 -0.02 0.09 -0.04 2.79 2.80 3sliA1 ASN 668 HD21 0.18 -0.21 0.10 -0.04 7.03 7.06 3sliA1 ASN 668 HD22 0.09 0.26 0.06 -0.04 7.74 8.10 3sliA1 ALA 669 H -0.03 0.29 -0.04 -0.55 8.40 8.07 3sliA1 ALA 669 HA -0.02 0.01 0.39 -0.75 4.34 3.96 3sliA1 ALA 669 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37 3sliA1 THR 670 H -0.03 0.09 0.09 -0.55 8.28 7.89 3sliA1 THR 670 HA -0.09 0.34 0.37 -0.75 4.39 4.25 3sliA1 THR 670 HB -0.04 -0.04 0.15 -0.04 4.32 4.34 3sliA1 THR 670 HG23 -0.05 0.04 0.03 -0.04 1.22 1.20 3sliA1 ASN 671 H -0.01 0.20 -0.29 -0.55 8.53 7.89 3sliA1 ASN 671 HA 0.05 -0.02 0.38 -0.75 4.76 4.41 3sliA1 ASN 671 HB2 0.03 -0.04 -0.16 -0.04 2.88 2.67 3sliA1 ASN 671 HB3 0.07 -0.02 -0.03 -0.04 2.79 2.78 3sliA1 ASN 671 HD21 0.05 -0.04 0.05 -0.04 7.03 7.06 3sliA1 ASN 671 HD22 0.03 -0.03 -0.05 -0.04 7.74 7.65 3sliA1 GLY 672 H 0.27 0.06 -0.04 -0.55 8.43 8.17 3sliA1 GLY 672 HA2 0.20 -0.07 0.31 -0.51 4.01 3.95 3sliA1 GLY 672 HA3 0.11 0.18 0.52 -0.51 4.01 4.31 3sliA1 ARG 673 H 0.15 0.02 0.08 -0.55 8.46 8.15 3sliA1 ARG 673 HA 0.06 0.23 0.77 -0.75 4.34 4.65 3sliA1 ARG 673 HB2 0.10 -0.26 0.30 -0.04 1.90 2.00 3sliA1 ARG 673 HB3 0.11 0.29 0.18 -0.04 1.80 2.35 3sliA1 ARG 673 HG2 0.07 0.17 -0.02 -0.04 1.67 1.84 3sliA1 ARG 673 HG3 0.23 -0.14 0.01 -0.04 1.67 1.73 3sliA1 ARG 673 HD2 0.20 -0.26 0.06 -0.04 3.22 3.18 3sliA1 ARG 673 HD3 0.16 0.02 0.13 -0.04 3.22 3.49 3sliA1 LYS 674 H 0.05 0.37 0.07 -0.55 8.42 8.35 3sliA1 LYS 674 HA 0.14 0.06 0.59 -0.75 4.32 4.35 3sliA1 LYS 674 HB2 0.07 0.09 -0.34 -0.04 1.87 1.65 3sliA1 LYS 674 HB3 0.09 -0.05 -0.47 -0.04 1.79 1.32 3sliA1 LYS 674 HG2 0.05 -0.02 -0.30 -0.04 1.46 1.14 3sliA1 LYS 674 HG3 0.03 0.17 -0.18 -0.04 1.46 1.43 3sliA1 LYS 674 HD2 0.05 0.03 -0.04 -0.04 1.69 1.69 3sliA1 LYS 674 HD3 0.07 -0.15 -0.16 -0.04 1.68 1.40 3sliA1 LYS 674 HE2 0.04 0.21 0.03 -0.04 2.99 3.23 3sliA1 LYS 674 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 3sliA1 ASN 675 H 0.05 0.53 0.05 -0.55 8.53 8.62 3sliA1 ASN 675 HA -0.05 0.07 0.25 -0.75 4.76 4.27 3sliA1 ASN 675 HB2 -0.02 0.25 -0.00 -0.04 2.88 3.07 3sliA1 ASN 675 HB3 -0.04 -0.05 0.20 -0.04 2.79 2.86 3sliA1 ASN 675 HD21 -0.07 -0.01 -0.04 -0.04 7.03 6.88 3sliA1 ASN 675 HD22 -0.04 -0.00 -0.04 -0.04 7.74 7.61 3sliA1 GLY 676 H -0.19 0.11 -0.08 -0.55 8.43 7.73 3sliA1 GLY 676 HA2 -0.77 0.17 0.38 -0.51 4.01 3.29 3sliA1 GLY 676 HA3 -2.12 0.01 0.17 -0.51 4.01 1.55 3sliA1 LYS 677 H -0.38 0.57 0.31 -0.55 8.42 8.37 3sliA1 LYS 677 HA -0.30 0.25 0.95 -0.75 4.32 4.47 3sliA1 LYS 677 HB2 -0.06 0.06 0.02 -0.04 1.87 1.85 3sliA1 LYS 677 HB3 -0.63 -0.07 -0.07 -0.04 1.79 0.99 3sliA1 LYS 677 HG2 -0.31 -0.05 -0.17 -0.04 1.46 0.88 3sliA1 LYS 677 HG3 -0.21 0.12 -0.47 -0.04 1.46 0.86 3sliA1 LYS 677 HD2 -0.09 0.04 -0.08 -0.04 1.69 1.52 3sliA1 LYS 677 HD3 -0.53 -0.05 -0.16 -0.04 1.68 0.89 3sliA1 LYS 677 HE2 -0.21 -0.06 -0.11 -0.04 2.99 2.58 3sliA1 LYS 677 HE3 -0.11 0.04 -0.08 -0.04 2.99 2.79 3sliA1 ILE 678 H -0.20 0.53 0.33 -0.55 8.25 8.35 3sliA1 ILE 678 HA 0.06 0.34 1.02 -0.75 4.18 4.83 3sliA1 ILE 678 HB -0.15 -0.05 0.11 -0.04 1.89 1.75 3sliA1 ILE 678 HG12 0.01 0.04 -0.13 -0.04 1.49 1.37 3sliA1 ILE 678 HG13 -0.10 -0.06 -0.27 -0.04 1.21 0.74 3sliA1 ILE 678 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.67 3sliA1 ILE 678 HD13 -0.24 -0.01 -0.17 -0.04 0.88 0.42 3sliA1 TRP 679 H 0.34 0.78 0.37 -0.55 7.97 8.92 3sliA1 TRP 679 HA 0.10 0.31 1.04 -0.75 4.62 5.32 3sliA1 TRP 679 HB2 -0.03 -0.11 0.03 -0.04 3.23 3.09 3sliA1 TRP 679 HB3 0.28 0.05 -0.03 -0.04 3.23 3.48 3sliA1 TRP 679 HD1 -0.16 0.13 -0.23 -0.04 7.22 6.92 3sliA1 TRP 679 HE1 -0.18 0.07 -0.13 -0.04 10.20 9.92 3sliA1 TRP 679 HE3 0.13 0.07 -0.17 -0.04 7.59 7.58 3sliA1 TRP 679 HZ2 -0.12 -0.01 -0.00 -0.04 7.44 7.26 3sliA1 TRP 679 HZ3 0.02 0.05 -0.12 -0.04 7.13 7.04 3sliA1 TRP 679 HH2 -0.06 0.03 0.02 -0.04 7.19 7.13 3sliA1 ILE 680 H 0.42 0.51 0.22 -0.55 8.25 8.85 3sliA1 ILE 680 HA 0.22 0.25 1.03 -0.75 4.18 4.92 3sliA1 ILE 680 HB 0.35 -0.06 0.11 -0.04 1.89 2.25 3sliA1 ILE 680 HG12 -0.00 0.05 -0.13 -0.04 1.49 1.37 3sliA1 ILE 680 HG13 0.04 -0.00 -0.36 -0.04 1.21 0.85 3sliA1 ILE 680 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.82 3sliA1 ILE 680 HD13 -0.19 -0.01 -0.18 -0.04 0.88 0.46 3sliA1 GLY 681 H -0.01 0.76 0.30 -0.55 8.43 8.93 3sliA1 GLY 681 HA2 -0.48 0.24 0.94 -0.51 4.01 4.20 3sliA1 GLY 681 HA3 -1.45 -0.02 0.18 -0.51 4.01 2.21 3sliA1 LEU 682 H -0.25 0.63 0.31 -0.55 8.37 8.51 3sliA1 LEU 682 HA -0.09 0.24 0.87 -0.75 4.35 4.61 3sliA1 LEU 682 HB2 -0.08 -0.00 0.23 -0.04 1.64 1.74 3sliA1 LEU 682 HB3 -0.05 0.05 -0.02 -0.04 1.64 1.58 3sliA1 LEU 682 HG 0.01 0.12 -0.00 -0.04 1.64 1.73 3sliA1 LEU 682 HD13 0.06 -0.01 -0.22 -0.04 0.93 0.72 3sliA1 LEU 682 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 3sliA1 VAL 683 H -0.08 0.78 0.29 -0.55 8.24 8.69 3sliA1 VAL 683 HA -0.09 0.06 0.62 -0.75 4.13 3.96 3sliA1 VAL 683 HB -0.07 0.03 0.14 -0.04 2.12 2.18 3sliA1 VAL 683 HG13 -0.14 -0.04 -0.20 -0.04 0.97 0.55 3sliA1 VAL 683 HG23 -0.12 0.01 -0.16 -0.04 0.95 0.63 3sliA1 ASN 684 H 0.02 0.70 0.41 -0.55 8.53 9.13 3sliA1 ASN 684 HA 0.04 0.17 0.96 -0.75 4.76 5.18 3sliA1 ASN 684 HB2 0.01 0.04 0.11 -0.04 2.88 3.00 3sliA1 ASN 684 HB3 0.01 0.03 -0.04 -0.04 2.79 2.76 3sliA1 ASN 684 HD21 -0.04 -0.04 -0.06 -0.04 7.03 6.84 3sliA1 ASN 684 HD22 -0.05 0.07 -0.01 -0.04 7.74 7.71 3sliA1 ASP 685 H 0.06 0.21 0.17 -0.55 8.40 8.28 3sliA1 ASP 685 HA -0.05 0.17 0.85 -0.75 4.63 4.85 3sliA1 ASP 685 HB2 0.08 -0.00 0.10 -0.04 2.71 2.85 3sliA1 ASP 685 HB3 0.00 0.02 0.20 -0.04 2.70 2.88 3sliA1 THR 686 H -0.09 0.74 0.33 -0.55 8.28 8.71 3sliA1 THR 686 HA -0.02 0.11 0.53 -0.75 4.39 4.25 3sliA1 THR 686 HB -0.03 -0.04 0.05 -0.04 4.32 4.26 3sliA1 THR 686 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.03 3sliA1 GLY 687 H -0.10 0.14 -0.08 -0.55 8.43 7.85 3sliA1 GLY 687 HA2 -0.06 -0.01 0.28 -0.51 4.01 3.71 3sliA1 GLY 687 HA3 -0.04 0.18 0.72 -0.51 4.01 4.37 3sliA1 ASN 688 H -0.08 0.06 -0.23 -0.55 8.53 7.73 3sliA1 ASN 688 HA -0.05 0.14 0.61 -0.75 4.76 4.70 3sliA1 ASN 688 HB2 -0.07 0.21 -0.28 -0.04 2.88 2.71 3sliA1 ASN 688 HB3 -0.05 -0.08 -0.04 -0.04 2.79 2.58 3sliA1 ASN 688 HD21 -0.03 0.01 -0.09 -0.04 7.03 6.88 3sliA1 ASN 688 HD22 -0.04 0.03 -0.15 -0.04 7.74 7.54 3sliA1 THR 689 H -0.06 0.16 0.09 -0.55 8.28 7.93 3sliA1 THR 689 HA -0.11 0.24 0.89 -0.75 4.39 4.66 3sliA1 THR 689 HB -0.06 -0.06 0.11 -0.04 4.32 4.27 3sliA1 THR 689 HG23 -0.06 0.03 -0.17 -0.04 1.22 0.99 3sliA1 GLY 690 H -0.07 0.16 0.14 -0.55 8.43 8.11 3sliA1 GLY 690 HA2 -0.06 0.07 0.34 -0.51 4.01 3.85 3sliA1 GLY 690 HA3 -0.05 0.08 0.47 -0.51 4.01 4.00 3sliA1 ILE 691 H -0.04 0.17 0.16 -0.55 8.25 7.99 3sliA1 ILE 691 HA -0.02 0.06 0.28 -0.75 4.18 3.76 3sliA1 ILE 691 HB -0.02 0.04 0.09 -0.04 1.89 1.96 3sliA1 ILE 691 HG12 -0.06 -0.02 -0.11 -0.04 1.49 1.26 3sliA1 ILE 691 HG13 -0.06 -0.10 0.05 -0.04 1.21 1.07 3sliA1 ILE 691 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 3sliA1 ILE 691 HD13 -0.04 0.01 0.02 -0.04 0.88 0.83 3sliA1 ASP 692 H -0.04 0.20 -0.38 -0.55 8.40 7.64 3sliA1 ASP 692 HA -0.00 0.26 0.65 -0.75 4.63 4.78 3sliA1 ASP 692 HB2 -0.03 0.02 -0.03 -0.04 2.71 2.63 3sliA1 ASP 692 HB3 -0.02 0.03 0.07 -0.04 2.70 2.73 3sliA1 LYS 693 H -0.08 0.38 -0.63 -0.55 8.42 7.54 3sliA1 LYS 693 HA -0.19 0.04 0.07 -0.75 4.32 3.49 3sliA1 LYS 693 HB2 -0.20 -0.12 -0.10 -0.04 1.87 1.41 3sliA1 LYS 693 HB3 -0.30 -0.00 0.00 -0.04 1.79 1.45 3sliA1 LYS 693 HG2 -1.39 -0.04 -0.20 -0.04 1.46 -0.21 3sliA1 LYS 693 HG3 -0.42 0.12 0.07 -0.04 1.46 1.19 3sliA1 LYS 693 HD2 -0.20 -0.05 0.06 -0.04 1.69 1.46 3sliA1 LYS 693 HD3 -0.25 -0.05 -0.01 -0.04 1.68 1.33 3sliA1 LYS 693 HE2 -0.08 -0.02 0.00 -0.04 2.99 2.86 3sliA1 LYS 693 HE3 -0.34 -0.04 -0.03 -0.04 2.99 2.54 3sliA1 TYR 694 H 0.04 0.15 -0.21 -0.55 8.29 7.71 3sliA1 TYR 694 HA -0.01 0.32 1.19 -0.75 4.56 5.30 3sliA1 TYR 694 HB2 0.00 -0.03 -0.08 -0.04 3.06 2.91 3sliA1 TYR 694 HB3 -0.01 0.04 -0.09 -0.04 2.98 2.89 3sliA1 TYR 694 HD2 -0.01 0.10 -0.19 -0.04 7.15 7.01 3sliA1 TYR 694 HE2 -0.02 -0.02 -0.08 -0.04 6.85 6.70 3sliA1 SER 695 H 0.12 0.65 0.31 -0.55 8.46 9.00 3sliA1 SER 695 HA 0.06 0.13 0.80 -0.75 4.49 4.73 3sliA1 SER 695 HB2 0.03 0.04 -0.16 -0.04 3.95 3.81 3sliA1 SER 695 HB3 0.02 -0.02 0.02 -0.04 3.93 3.90 3sliA1 VAL 696 H 0.02 0.19 0.07 -0.55 8.24 7.96 3sliA1 VAL 696 HA -0.20 0.30 0.88 -0.75 4.13 4.35 3sliA1 VAL 696 HB -0.13 0.00 0.02 -0.04 2.12 1.97 3sliA1 VAL 696 HG13 -1.21 -0.00 -0.40 -0.04 0.97 -0.68 3sliA1 VAL 696 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.64 3sliA1 GLU 697 H -0.24 0.76 0.26 -0.55 8.60 8.84 3sliA1 GLU 697 HA -0.09 0.14 0.80 -0.75 4.29 4.38 3sliA1 GLU 697 HB2 -0.06 0.02 0.03 -0.04 2.09 2.03 3sliA1 GLU 697 HB3 -0.11 0.00 0.24 -0.04 1.99 2.08 3sliA1 GLU 697 HG2 -0.04 -0.01 -0.37 -0.04 2.34 1.88 3sliA1 GLU 697 HG3 -0.02 0.02 -0.06 -0.04 2.34 2.25 3sliA1 TRP 698 H 0.10 0.25 0.03 -0.55 7.97 7.80 3sliA1 TRP 698 HA 0.08 0.12 0.67 -0.75 4.62 4.74 3sliA1 TRP 698 HB2 -0.04 0.04 0.13 -0.04 3.23 3.32 3sliA1 TRP 698 HB3 0.12 0.05 -0.01 -0.04 3.23 3.35 3sliA1 TRP 698 HD1 -0.09 0.07 -0.02 -0.04 7.22 7.15 3sliA1 TRP 698 HE1 -0.04 -0.02 -0.10 -0.04 10.20 10.01 3sliA1 TRP 698 HE3 0.13 0.05 -0.46 -0.04 7.59 7.26 3sliA1 TRP 698 HZ2 -0.60 -0.01 -0.16 -0.04 7.44 6.64 3sliA1 TRP 698 HZ3 -0.02 0.01 -0.30 -0.04 7.13 6.79 3sliA1 TRP 698 HH2 -0.37 -0.01 -0.22 -0.04 7.19 6.54 3sliA1 LYS 699 H 0.03 0.36 0.28 -0.55 8.42 8.55 3sliA1 LYS 699 HA -0.05 0.07 0.45 -0.75 4.32 4.04 3sliA1 LYS 699 HB2 -0.15 -0.02 0.06 -0.04 1.87 1.72 3sliA1 LYS 699 HB3 -0.34 0.00 0.08 -0.04 1.79 1.50 3sliA1 LYS 699 HG2 -1.02 0.02 -0.08 -0.04 1.46 0.34 3sliA1 LYS 699 HG3 -0.29 -0.02 0.05 -0.04 1.46 1.17 3sliA1 LYS 699 HD2 -0.14 -0.00 0.00 -0.04 1.69 1.50 3sliA1 LYS 699 HD3 -0.29 -0.01 -0.04 -0.04 1.68 1.30 3sliA1 LYS 699 HE2 -0.22 0.01 -0.01 -0.04 2.99 2.73 3sliA1 LYS 699 HE3 -0.13 -0.01 0.00 -0.04 2.99 2.81 3sliA1 TYR 700 H 0.25 0.29 0.14 -0.55 8.29 8.43 3sliA1 TYR 700 HA 0.01 0.23 1.03 -0.75 4.56 5.08 3sliA1 TYR 700 HB2 0.04 -0.14 0.06 -0.04 3.06 2.97 3sliA1 TYR 700 HB3 -0.02 0.19 0.04 -0.04 2.98 3.15 3sliA1 TYR 700 HD2 0.00 0.03 -0.02 -0.04 7.15 7.12 3sliA1 TYR 700 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.78 3sliA1 SER 701 H -0.08 0.31 0.23 -0.55 8.46 8.37 3sliA1 SER 701 HA -0.71 0.22 0.82 -0.75 4.49 4.07 3sliA1 SER 701 HB2 -1.65 -0.01 -0.03 -0.04 3.95 2.22 3sliA1 SER 701 HB3 -2.11 0.05 -0.11 -0.04 3.93 1.71 3sliA1 TYR 702 H -0.37 0.48 0.26 -0.55 8.29 8.11 3sliA1 TYR 702 HA -0.26 0.14 0.94 -0.75 4.56 4.62 3sliA1 TYR 702 HB2 -0.23 0.19 -0.01 -0.04 3.06 2.97 3sliA1 TYR 702 HB3 -0.31 -0.08 0.17 -0.04 2.98 2.72 3sliA1 TYR 702 HD2 -0.32 0.02 -0.19 -0.04 7.15 6.61 3sliA1 TYR 702 HE2 -0.33 0.00 -0.15 -0.04 6.85 6.33 3sliA1 ALA 703 H -0.55 0.18 0.11 -0.55 8.40 7.59 3sliA1 ALA 703 HA -0.32 0.24 0.79 -0.75 4.34 4.29 3sliA1 ALA 703 HB3 -0.27 0.03 0.07 -0.04 1.41 1.20 3sliA1 VAL 704 H -0.23 0.55 0.18 -0.55 8.24 8.20 3sliA1 VAL 704 HA -0.04 0.00 0.40 -0.75 4.13 3.74 3sliA1 VAL 704 HB -0.07 0.04 -0.00 -0.04 2.12 2.05 3sliA1 VAL 704 HG13 0.17 -0.01 -0.14 -0.04 0.97 0.95 3sliA1 VAL 704 HG23 -0.07 0.00 -0.16 -0.04 0.95 0.68 3sliA1 ASP 705 H -0.09 0.19 -0.17 -0.55 8.40 7.78 3sliA1 ASP 705 HA 0.01 0.14 0.51 -0.75 4.63 4.53 3sliA1 ASP 705 HB2 0.13 0.07 -0.31 -0.04 2.71 2.57 3sliA1 ASP 705 HB3 0.07 0.07 0.07 -0.04 2.70 2.86 3sliA1 THR 706 H 0.02 0.03 0.18 -0.55 8.28 7.96 3sliA1 THR 706 HA -0.04 0.23 0.66 -0.75 4.39 4.48 3sliA1 THR 706 HB -0.00 0.03 0.11 -0.04 4.32 4.41 3sliA1 THR 706 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.11 3sliA1 PRO 707 HA -0.03 0.09 0.39 -0.51 4.44 4.38 3sliA1 PRO 707 HB2 -0.01 0.00 0.01 -0.04 2.28 2.25 3sliA1 PRO 707 HB3 -0.02 0.06 0.06 -0.04 2.02 2.08 3sliA1 PRO 707 HG2 -0.03 0.05 0.07 -0.04 2.03 2.07 3sliA1 PRO 707 HG3 -0.05 0.09 0.08 -0.04 2.03 2.11 3sliA1 PRO 707 HD2 -0.02 0.09 0.17 -0.04 3.68 3.89 3sliA1 PRO 707 HD3 -0.04 0.15 0.24 -0.04 3.65 3.96 3sliA1 GLN 708 H 0.02 0.11 -0.23 -0.55 8.47 7.83 3sliA1 GLN 708 HA 0.04 0.19 0.73 -0.75 4.36 4.56 3sliA1 GLN 708 HB2 0.04 0.26 -0.25 -0.04 2.15 2.17 3sliA1 GLN 708 HB3 0.05 -0.08 -0.04 -0.04 2.02 1.90 3sliA1 GLN 708 HG2 0.02 -0.02 -0.09 -0.04 2.40 2.27 3sliA1 GLN 708 HG3 0.03 -0.03 -0.11 -0.04 2.39 2.25 3sliA1 GLN 708 HE21 0.02 0.02 -0.11 -0.04 6.97 6.85 3sliA1 GLN 708 HE22 0.01 -0.02 -0.14 -0.04 7.69 7.50 3sliA1 MET 709 H 0.05 0.29 -0.19 -0.55 8.47 8.08 3sliA1 MET 709 HA 0.10 0.07 0.51 -0.75 4.52 4.44 3sliA1 MET 709 HB2 0.09 0.07 0.15 -0.04 2.15 2.42 3sliA1 MET 709 HB3 0.14 0.14 0.00 -0.04 2.03 2.27 3sliA1 MET 709 HG2 0.06 0.01 0.05 -0.04 2.63 2.72 3sliA1 MET 709 HG3 0.07 -0.24 0.15 -0.04 2.56 2.49 3sliA1 MET 709 HE3 0.08 -0.04 -0.22 -0.04 2.10 1.88 3sliA1 GLY 710 H 0.14 0.16 0.16 -0.55 8.43 8.35 3sliA1 GLY 710 HA2 0.15 0.16 0.39 -0.51 4.01 4.20 3sliA1 GLY 710 HA3 0.17 -0.12 0.15 -0.51 4.01 3.70 3sliA1 TYR 711 H 0.21 0.51 -0.02 -0.55 8.29 8.44 3sliA1 TYR 711 HA 0.27 0.23 0.72 -0.75 4.56 5.02 3sliA1 TYR 711 HB2 0.12 0.03 -0.38 -0.04 3.06 2.79 3sliA1 TYR 711 HB3 0.08 -0.10 -0.14 -0.04 2.98 2.78 3sliA1 TYR 711 HD2 0.05 0.07 -0.27 -0.04 7.15 6.96 3sliA1 TYR 711 HE2 -0.25 0.02 -0.25 -0.04 6.85 6.33 3sliA1 SER 712 H 0.08 0.50 0.26 -0.55 8.46 8.76 3sliA1 SER 712 HA 0.20 0.19 1.06 -0.75 4.49 5.19 3sliA1 SER 712 HB2 0.03 -0.00 0.34 -0.04 3.95 4.28 3sliA1 SER 712 HB3 0.18 -0.02 0.29 -0.04 3.93 4.33 3sliA1 TYR 713 H 0.37 -0.00 0.25 -0.55 8.29 8.36 3sliA1 TYR 713 HA 0.07 0.21 0.48 -0.75 4.56 4.57 3sliA1 TYR 713 HB2 0.07 -0.14 0.22 -0.04 3.06 3.17 3sliA1 TYR 713 HB3 0.08 0.14 0.09 -0.04 2.98 3.25 3sliA1 TYR 713 HD2 0.06 -0.03 0.10 -0.04 7.15 7.24 3sliA1 TYR 713 HE2 0.07 0.05 0.09 -0.04 6.85 7.01 3sliA1 SER 714 H 0.11 0.33 0.17 -0.55 8.46 8.52 3sliA1 SER 714 HA 0.17 0.19 0.79 -0.75 4.49 4.89 3sliA1 SER 714 HB2 0.14 -0.05 -0.09 -0.04 3.95 3.92 3sliA1 SER 714 HB3 0.04 0.05 -0.35 -0.04 3.93 3.63 3sliA1 CYS 715 H 0.18 0.46 0.17 -0.55 8.50 8.76 3sliA1 CYS 715 HA 0.14 0.07 0.70 -0.75 4.58 4.73 3sliA1 CYS 715 HB2 0.15 0.28 -0.26 -0.04 2.97 3.10 3sliA1 CYS 715 HB3 0.16 -0.13 -0.07 -0.04 2.97 2.89 3sliA1 LEU 716 H 0.14 0.11 0.12 -0.55 8.37 8.20 3sliA1 LEU 716 HA 0.18 0.32 0.85 -0.75 4.35 4.94 3sliA1 LEU 716 HB2 0.14 -0.05 -0.01 -0.04 1.64 1.68 3sliA1 LEU 716 HB3 0.15 -0.01 -0.13 -0.04 1.64 1.61 3sliA1 LEU 716 HG 0.11 -0.01 -0.14 -0.04 1.64 1.56 3sliA1 LEU 716 HD13 0.13 0.02 -0.17 -0.04 0.93 0.87 3sliA1 LEU 716 HD23 0.12 0.02 -0.31 -0.04 0.89 0.67 3sliA1 ALA 717 H 0.19 0.49 0.20 -0.55 8.40 8.73 3sliA1 ALA 717 HA 0.17 0.09 0.61 -0.75 4.34 4.46 3sliA1 ALA 717 HB3 0.21 0.03 -0.26 -0.04 1.41 1.35 3sliA1 GLU 718 H 0.16 0.17 0.17 -0.55 8.60 8.55 3sliA1 GLU 718 HA 0.21 0.16 0.89 -0.75 4.29 4.80 3sliA1 GLU 718 HB2 0.22 -0.04 0.18 -0.04 2.09 2.41 3sliA1 GLU 718 HB3 0.08 -0.04 0.24 -0.04 1.99 2.23 3sliA1 GLU 718 HG2 0.04 0.29 -0.16 -0.04 2.34 2.47 3sliA1 GLU 718 HG3 0.24 0.10 0.05 -0.04 2.34 2.69 3sliA1 LEU 719 H 0.15 0.66 0.24 -0.55 8.37 8.87 3sliA1 LEU 719 HA 0.11 0.06 0.50 -0.75 4.35 4.26 3sliA1 LEU 719 HB2 0.11 -0.08 -0.06 -0.04 1.64 1.56 3sliA1 LEU 719 HB3 0.10 -0.01 0.05 -0.04 1.64 1.74 3sliA1 LEU 719 HG 0.19 -0.02 -0.12 -0.04 1.64 1.64 3sliA1 LEU 719 HD13 0.19 0.02 -0.15 -0.04 0.93 0.95 3sliA1 LEU 719 HD23 0.29 -0.01 -0.21 -0.04 0.89 0.92 3sliA1 PRO 720 HA 0.02 0.09 0.45 -0.51 4.44 4.49 3sliA1 PRO 720 HB2 0.01 -0.08 0.05 -0.04 2.28 2.21 3sliA1 PRO 720 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 3sliA1 PRO 720 HG2 -0.00 0.11 0.15 -0.04 2.03 2.25 3sliA1 PRO 720 HG3 0.02 0.04 0.11 -0.04 2.03 2.16 3sliA1 PRO 720 HD2 0.04 -0.00 0.18 -0.04 3.68 3.85 3sliA1 PRO 720 HD3 0.06 0.12 0.14 -0.04 3.65 3.93 3sliA1 ASP 721 H 0.04 -0.02 -0.25 -0.55 8.40 7.63 3sliA1 ASP 721 HA 0.02 0.13 0.59 -0.75 4.63 4.62 3sliA1 ASP 721 HB2 0.03 -0.10 0.16 -0.04 2.71 2.76 3sliA1 ASP 721 HB3 0.02 0.05 0.07 -0.04 2.70 2.80 3sliA1 GLY 722 H 0.05 0.06 0.10 -0.55 8.43 8.09 3sliA1 GLY 722 HA2 0.10 0.22 0.43 -0.51 4.01 4.26 3sliA1 GLY 722 HA3 0.10 -0.08 0.35 -0.51 4.01 3.87 3sliA1 GLN 723 H 0.07 -0.06 -0.35 -0.55 8.47 7.58 3sliA1 GLN 723 HA 0.06 0.05 0.32 -0.75 4.36 4.04 3sliA1 GLN 723 HB2 0.06 -0.00 -0.09 -0.04 2.15 2.07 3sliA1 GLN 723 HB3 0.03 0.03 -0.12 -0.04 2.02 1.91 3sliA1 GLN 723 HG2 0.01 -0.08 -0.19 -0.04 2.40 2.10 3sliA1 GLN 723 HG3 0.03 -0.09 -0.04 -0.04 2.39 2.25 3sliA1 GLN 723 HE21 -0.06 0.10 -0.20 -0.04 6.97 6.77 3sliA1 GLN 723 HE22 -0.04 -0.14 -0.35 -0.04 7.69 7.12 3sliA1 VAL 724 H 0.06 0.68 0.32 -0.55 8.24 8.74 3sliA1 VAL 724 HA 0.15 0.23 1.04 -0.75 4.13 4.79 3sliA1 VAL 724 HB 0.05 -0.04 0.15 -0.04 2.12 2.23 3sliA1 VAL 724 HG13 0.10 0.01 -0.14 -0.04 0.97 0.90 3sliA1 VAL 724 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 3sliA1 GLY 725 H 0.18 0.65 0.32 -0.55 8.43 9.04 3sliA1 GLY 725 HA2 -0.01 0.16 0.85 -0.51 4.01 4.50 3sliA1 GLY 725 HA3 0.31 -0.02 0.28 -0.51 4.01 4.08 3sliA1 LEU 726 H -0.09 0.56 0.30 -0.55 8.37 8.59 3sliA1 LEU 726 HA 0.21 0.23 0.84 -0.75 4.35 4.89 3sliA1 LEU 726 HB2 0.19 0.00 -0.33 -0.04 1.64 1.46 3sliA1 LEU 726 HB3 0.19 -0.08 0.06 -0.04 1.64 1.77 3sliA1 LEU 726 HG 0.12 -0.02 -0.19 -0.04 1.64 1.51 3sliA1 LEU 726 HD13 -0.09 -0.01 -0.21 -0.04 0.93 0.58 3sliA1 LEU 726 HD23 0.17 0.02 -0.31 -0.04 0.89 0.73 3sliA1 LEU 727 H 0.26 0.57 0.20 -0.55 8.37 8.86 3sliA1 LEU 727 HA 0.29 0.35 0.92 -0.75 4.35 5.15 3sliA1 LEU 727 HB2 0.21 -0.03 -0.07 -0.04 1.64 1.71 3sliA1 LEU 727 HB3 0.17 -0.02 0.03 -0.04 1.64 1.78 3sliA1 LEU 727 HG 0.09 -0.03 -0.27 -0.04 1.64 1.39 3sliA1 LEU 727 HD13 -0.02 0.04 -0.27 -0.04 0.93 0.64 3sliA1 LEU 727 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.71 3sliA1 TYR 728 H 0.11 0.66 0.25 -0.55 8.29 8.76 3sliA1 TYR 728 HA 0.03 0.17 0.84 -0.75 4.56 4.84 3sliA1 TYR 728 HB2 -0.38 0.11 -0.02 -0.04 3.06 2.73 3sliA1 TYR 728 HB3 -0.09 -0.07 -0.36 -0.04 2.98 2.42 3sliA1 TYR 728 HD2 -0.28 0.06 -0.32 -0.04 7.15 6.57 3sliA1 TYR 728 HE2 0.12 0.02 -0.15 -0.04 6.85 6.80 3sliA1 GLU 729 H 0.09 0.66 0.20 -0.55 8.60 9.01 3sliA1 GLU 729 HA 0.05 0.15 0.57 -0.75 4.29 4.30 3sliA1 GLU 729 HB2 0.12 -0.16 0.32 -0.04 2.09 2.32 3sliA1 GLU 729 HB3 0.31 0.03 0.06 -0.04 1.99 2.36 3sliA1 GLU 729 HG2 0.18 0.07 -0.01 -0.04 2.34 2.53 3sliA1 GLU 729 HG3 0.14 0.09 0.02 -0.04 2.34 2.55 3sliA1 LYS 730 H -0.13 0.83 0.30 -0.55 8.42 8.87 3sliA1 LYS 730 HA 0.20 0.17 0.71 -0.75 4.32 4.65 3sliA1 LYS 730 HB2 -0.43 -0.04 0.09 -0.04 1.87 1.44 3sliA1 LYS 730 HB3 -0.03 0.07 0.25 -0.04 1.79 2.03 3sliA1 LYS 730 HG2 0.18 -0.02 0.06 -0.04 1.46 1.64 3sliA1 LYS 730 HG3 0.40 0.01 0.03 -0.04 1.46 1.86 3sliA1 LYS 730 HD2 0.18 -0.03 -0.04 -0.04 1.69 1.77 3sliA1 LYS 730 HD3 0.09 0.07 -0.02 -0.04 1.68 1.78 3sliA1 LYS 730 HE2 0.16 -0.02 -0.06 -0.04 2.99 3.02 3sliA1 LYS 730 HE3 0.16 -0.02 -0.04 -0.04 2.99 3.05 3sliA1 TYR 731 H 0.23 0.47 -0.38 -0.55 8.29 8.05 3sliA1 TYR 731 HA 0.09 0.04 0.35 -0.75 4.56 4.29 3sliA1 TYR 731 HB2 0.05 -0.04 0.09 -0.04 3.06 3.12 3sliA1 TYR 731 HB3 0.04 0.25 -0.24 -0.04 2.98 2.99 3sliA1 TYR 731 HD2 0.02 -0.04 -0.23 -0.04 7.15 6.86 3sliA1 TYR 731 HE2 -0.03 0.05 -0.06 -0.04 6.85 6.78 3sliA1 ASP 732 H 0.08 0.20 0.11 -0.55 8.40 8.25 3sliA1 ASP 732 HA -0.07 0.21 0.89 -0.75 4.63 4.91 3sliA1 ASP 732 HB2 0.07 0.16 0.15 -0.04 2.71 3.04 3sliA1 ASP 732 HB3 0.05 0.00 0.26 -0.04 2.70 2.97 3sliA1 SER 733 H -0.35 0.23 0.09 -0.55 8.46 7.89 3sliA1 SER 733 HA -0.54 0.23 0.45 -0.75 4.49 3.88 3sliA1 SER 733 HB2 -0.15 0.07 0.17 -0.04 3.95 4.00 3sliA1 SER 733 HB3 -0.56 0.00 0.08 -0.04 3.93 3.42 3sliA1 TRP 734 H 0.15 -0.12 -0.33 -0.55 7.97 7.12 3sliA1 TRP 734 HA -0.07 0.23 0.75 -0.75 4.62 4.78 3sliA1 TRP 734 HB2 0.07 0.04 0.03 -0.04 3.23 3.33 3sliA1 TRP 734 HB3 -0.02 -0.15 0.04 -0.04 3.23 3.06 3sliA1 TRP 734 HD1 -0.44 -0.09 -0.14 -0.04 7.22 6.50 3sliA1 TRP 734 HE1 -0.72 -0.02 -0.03 -0.04 10.20 9.38 3sliA1 TRP 734 HE3 0.03 -0.00 0.00 -0.04 7.59 7.58 3sliA1 TRP 734 HZ2 -0.14 -0.02 0.01 -0.04 7.44 7.25 3sliA1 TRP 734 HZ3 0.05 0.00 0.00 -0.04 7.13 7.14 3sliA1 TRP 734 HH2 0.02 0.02 0.01 -0.04 7.19 7.19 3sliA1 SER 735 H 0.12 -0.08 -0.07 -0.55 8.46 7.88 3sliA1 SER 735 HA -0.00 0.01 0.39 -0.75 4.49 4.14 3sliA1 SER 735 HB2 0.08 -0.02 0.14 -0.04 3.95 4.10 3sliA1 SER 735 HB3 0.04 0.21 0.14 -0.04 3.93 4.28 3sliA1 ARG 736 H -0.07 0.12 0.17 -0.55 8.46 8.12 3sliA1 ARG 736 HA -0.12 0.23 0.51 -0.75 4.34 4.21 3sliA1 ARG 736 HB2 -0.06 -0.07 0.08 -0.04 1.90 1.81 3sliA1 ARG 736 HB3 -0.06 0.05 0.11 -0.04 1.80 1.86 3sliA1 ARG 736 HG2 -0.22 0.05 0.03 -0.04 1.67 1.49 3sliA1 ARG 736 HG3 -0.12 -0.03 0.04 -0.04 1.67 1.52 3sliA1 ARG 736 HD2 -0.12 -0.01 0.01 -0.04 3.22 3.06 3sliA1 ARG 736 HD3 -0.08 0.01 0.03 -0.04 3.22 3.14 3sliA1 ASN 737 H -0.01 -0.07 -0.34 -0.55 8.53 7.57 3sliA1 ASN 737 HA -0.01 0.28 0.85 -0.75 4.76 5.13 3sliA1 ASN 737 HB2 0.03 -0.05 -0.03 -0.04 2.88 2.79 3sliA1 ASN 737 HB3 0.02 0.03 0.09 -0.04 2.79 2.90 3sliA1 ASN 737 HD21 0.02 0.02 -0.04 -0.04 7.03 6.98 3sliA1 ASN 737 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.69 3sliA1 GLU 738 H -0.00 0.21 -0.31 -0.55 8.60 7.95 3sliA1 GLU 738 HA 0.05 0.28 0.86 -0.75 4.29 4.72 3sliA1 GLU 738 HB2 0.15 0.21 0.12 -0.04 2.09 2.53 3sliA1 GLU 738 HB3 0.28 0.01 0.13 -0.04 1.99 2.36 3sliA1 GLU 738 HG2 0.08 0.14 -0.32 -0.04 2.34 2.20 3sliA1 GLU 738 HG3 0.07 -0.14 -0.11 -0.04 2.34 2.12 3sliA1 LEU 739 H -0.12 0.10 -0.31 -0.55 8.37 7.48 3sliA1 LEU 739 HA -0.19 0.06 0.42 -0.75 4.35 3.89 3sliA1 LEU 739 HB2 -0.63 0.05 -0.05 -0.04 1.64 0.98 3sliA1 LEU 739 HB3 -1.30 -0.05 0.02 -0.04 1.64 0.27 3sliA1 LEU 739 HG -0.19 -0.05 -0.04 -0.04 1.64 1.32 3sliA1 LEU 739 HD13 -0.13 0.04 -0.06 -0.04 0.93 0.73 3sliA1 LEU 739 HD23 -0.22 -0.00 -0.11 -0.04 0.89 0.52 3sliA1 HIS 740 H -0.38 0.01 0.16 -0.55 8.41 7.65 3sliA1 HIS 740 HA -0.54 -0.07 0.34 -0.75 4.63 3.60 3sliA1 HIS 740 HB2 -0.05 0.19 0.03 -0.04 3.26 3.39 3sliA1 HIS 740 HB3 -0.30 -0.06 0.12 -0.04 3.20 2.91 3sliA1 HIS 740 HD2 0.07 0.16 -0.16 -0.04 6.97 6.99 3sliA1 HIS 740 HE1 -1.48 0.08 0.04 -0.04 7.75 6.35 3sliA1 LEU 741 H -0.09 0.10 -0.03 -0.55 8.37 7.80 3sliA1 LEU 741 HA 0.07 0.19 0.85 -0.75 4.35 4.71 3sliA1 LEU 741 HB2 -0.33 -0.10 -0.02 -0.04 1.64 1.15 3sliA1 LEU 741 HB3 -0.09 0.14 -0.05 -0.04 1.64 1.60 3sliA1 LEU 741 HG -0.04 0.09 -0.45 -0.04 1.64 1.19 3sliA1 LEU 741 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 3sliA1 LEU 741 HD23 0.02 0.03 -0.07 -0.04 0.89 0.83 3sliA1 LYS 742 H 0.04 0.20 0.16 -0.55 8.42 8.27 3sliA1 LYS 742 HA -0.03 0.12 0.84 -0.75 4.32 4.49 3sliA1 LYS 742 HB2 -0.03 0.05 0.11 -0.04 1.87 1.97 3sliA1 LYS 742 HB3 -0.07 -0.06 0.15 -0.04 1.79 1.77 3sliA1 LYS 742 HG2 -0.48 0.09 0.03 -0.04 1.46 1.06 3sliA1 LYS 742 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 3sliA1 LYS 742 HD2 -0.04 0.06 0.06 -0.04 1.69 1.73 3sliA1 LYS 742 HD3 -0.12 -0.06 0.06 -0.04 1.68 1.53 3sliA1 LYS 742 HE2 -0.12 -0.05 -0.01 -0.04 2.99 2.77 3sliA1 LYS 742 HE3 0.01 0.06 0.03 -0.04 2.99 3.05 3sliA1 ASP 743 H 0.05 0.10 0.23 -0.55 8.40 8.23 3sliA1 ASP 743 HA 0.07 -0.07 0.40 -0.75 4.63 4.27 3sliA1 ASP 743 HB2 0.01 0.20 -0.01 -0.04 2.71 2.87 3sliA1 ASP 743 HB3 0.02 0.06 0.18 -0.04 2.70 2.91 3sliA1 ILE 744 H -0.03 0.02 -0.04 -0.55 8.25 7.65 3sliA1 ILE 744 HA -0.06 0.36 0.82 -0.75 4.18 4.55 3sliA1 ILE 744 HB -0.09 -0.14 -0.08 -0.04 1.89 1.53 3sliA1 ILE 744 HG12 -0.95 0.02 -0.10 -0.04 1.49 0.42 3sliA1 ILE 744 HG13 -0.20 -0.02 -0.07 -0.04 1.21 0.88 3sliA1 ILE 744 HG23 -0.20 0.07 -0.25 -0.04 0.93 0.51 3sliA1 ILE 744 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 3sliA1 LEU 745 H 0.00 -0.01 -0.05 -0.55 8.37 7.77 3sliA1 LEU 745 HA -0.07 0.25 0.66 -0.75 4.35 4.43 3sliA1 LEU 745 HB2 0.07 -0.06 -0.02 -0.04 1.64 1.59 3sliA1 LEU 745 HB3 0.00 -0.03 0.11 -0.04 1.64 1.68 3sliA1 LEU 745 HG 0.02 0.05 -0.24 -0.04 1.64 1.44 3sliA1 LEU 745 HD13 0.07 0.02 -0.35 -0.04 0.93 0.63 3sliA1 LEU 745 HD23 0.10 -0.02 -0.20 -0.04 0.89 0.73 3sliA1 LYS 746 H -0.35 0.57 0.34 -0.55 8.42 8.42 3sliA1 LYS 746 HA -0.04 0.31 0.95 -0.75 4.32 4.78 3sliA1 LYS 746 HB2 -0.48 -0.05 0.02 -0.04 1.87 1.32 3sliA1 LYS 746 HB3 -0.00 -0.01 -0.04 -0.04 1.79 1.69 3sliA1 LYS 746 HG2 -0.15 -0.04 -0.42 -0.04 1.46 0.81 3sliA1 LYS 746 HG3 -0.08 0.01 -0.09 -0.04 1.46 1.27 3sliA1 LYS 746 HD2 -0.00 0.09 -0.15 -0.04 1.69 1.58 3sliA1 LYS 746 HD3 -0.03 0.04 -0.29 -0.04 1.68 1.35 3sliA1 LYS 746 HE2 -0.03 0.08 -0.23 -0.04 2.99 2.77 3sliA1 LYS 746 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.90 3sliA1 PHE 747 H 0.14 0.63 0.35 -0.55 8.34 8.91 3sliA1 PHE 747 HA 0.10 0.37 1.12 -0.75 4.62 5.45 3sliA1 PHE 747 HB2 -0.15 -0.07 -0.11 -0.04 3.15 2.79 3sliA1 PHE 747 HB3 -0.02 0.01 0.04 -0.04 3.06 3.05 3sliA1 PHE 747 HD2 0.14 0.01 -0.19 -0.04 7.28 7.20 3sliA1 PHE 747 HE2 0.24 0.09 -0.11 -0.04 7.38 7.56 3sliA1 PHE 747 HZ 0.25 -0.05 -0.10 -0.04 7.32 7.38 3sliA1 GLU 748 H -0.17 0.72 0.39 -0.55 8.60 9.00 3sliA1 GLU 748 HA -0.24 0.11 0.86 -0.75 4.29 4.27 3sliA1 GLU 748 HB2 0.15 0.02 -0.00 -0.04 2.09 2.21 3sliA1 GLU 748 HB3 -0.21 -0.00 0.07 -0.04 1.99 1.81 3sliA1 GLU 748 HG2 0.22 -0.01 -0.03 -0.04 2.34 2.47 3sliA1 GLU 748 HG3 0.28 -0.04 -0.53 -0.04 2.34 2.01 3sliA1 LYS 749 H -0.42 0.22 0.20 -0.55 8.42 7.87 3sliA1 LYS 749 HA -0.21 0.31 0.98 -0.75 4.32 4.64 3sliA1 LYS 749 HB2 -0.17 -0.02 -0.01 -0.04 1.87 1.62 3sliA1 LYS 749 HB3 -0.09 -0.06 -0.12 -0.04 1.79 1.48 3sliA1 LYS 749 HG2 -0.09 0.02 -0.16 -0.04 1.46 1.18 3sliA1 LYS 749 HG3 -0.35 -0.03 -0.29 -0.04 1.46 0.75 3sliA1 LYS 749 HD2 -0.00 -0.02 -0.09 -0.04 1.69 1.54 3sliA1 LYS 749 HD3 0.03 -0.07 -0.11 -0.04 1.68 1.50 3sliA1 LYS 749 HE2 0.32 0.04 -0.09 -0.04 2.99 3.22 3sliA1 LYS 749 HE3 0.32 0.10 -0.16 -0.04 2.99 3.21 3sliA1 TYR 750 H -0.01 0.53 0.25 -0.55 8.29 8.51 3sliA1 TYR 750 HA -0.14 0.13 0.88 -0.75 4.56 4.67 3sliA1 TYR 750 HB2 -0.20 0.05 -0.00 -0.04 3.06 2.87 3sliA1 TYR 750 HB3 -0.35 -0.01 -0.03 -0.04 2.98 2.56 3sliA1 TYR 750 HD2 -0.20 0.02 -0.14 -0.04 7.15 6.79 3sliA1 TYR 750 HE2 -0.01 -0.03 -0.10 -0.04 6.85 6.66 3sliA1 SER 751 H -0.03 0.16 0.14 -0.55 8.46 8.19 3sliA1 SER 751 HA -0.02 0.17 0.67 -0.75 4.49 4.56 3sliA1 SER 751 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.97 3sliA1 SER 751 HB3 -0.02 0.11 0.06 -0.04 3.93 4.04 3sliA1 ILE 752 H -0.06 0.22 0.08 -0.55 8.25 7.95 3sliA1 ILE 752 HA -0.20 0.14 0.32 -0.75 4.18 3.67 3sliA1 ILE 752 HB -0.09 -0.03 0.07 -0.04 1.89 1.80 3sliA1 ILE 752 HG12 -0.12 0.02 0.04 -0.04 1.49 1.39 3sliA1 ILE 752 HG13 -0.25 0.07 -0.00 -0.04 1.21 0.98 3sliA1 ILE 752 HG23 -0.19 0.02 -0.09 -0.04 0.93 0.63 3sliA1 ILE 752 HD13 -0.61 0.01 -0.08 -0.04 0.88 0.16 3sliA1 SER 753 H -0.07 0.04 -0.23 -0.55 8.46 7.65 3sliA1 SER 753 HA -0.09 0.11 0.25 -0.75 4.49 4.00 3sliA1 SER 753 HB2 -0.04 0.02 0.04 -0.04 3.95 3.92 3sliA1 SER 753 HB3 -0.04 -0.09 -0.02 -0.04 3.93 3.74 3sliA1 GLU 754 H -0.09 -0.01 -0.39 -0.55 8.60 7.57 3sliA1 GLU 754 HA -0.03 0.15 0.24 -0.75 4.29 3.90 3sliA1 GLU 754 HB2 -0.13 0.02 0.13 -0.04 2.09 2.07 3sliA1 GLU 754 HB3 -0.12 0.07 -0.04 -0.04 1.99 1.86 3sliA1 GLU 754 HG2 0.00 0.29 -0.02 -0.04 2.34 2.58 3sliA1 GLU 754 HG3 -0.03 -0.17 0.02 -0.04 2.34 2.12 3sliA1 LEU 755 H -0.26 0.50 -0.15 -0.55 8.37 7.91 3sliA1 LEU 755 HA -0.53 0.04 0.24 -0.75 4.35 3.34 3sliA1 LEU 755 HB2 -0.26 0.02 0.03 -0.04 1.64 1.39 3sliA1 LEU 755 HB3 -0.23 0.01 -0.17 -0.04 1.64 1.20 3sliA1 LEU 755 HG -0.25 0.02 -0.16 -0.04 1.64 1.21 3sliA1 LEU 755 HD13 -0.83 -0.01 -0.12 -0.04 0.93 -0.07 3sliA1 LEU 755 HD23 -0.17 0.01 -0.24 -0.04 0.89 0.44 3sliA1 THR 756 H -0.24 0.49 -0.37 -0.55 8.28 7.61 3sliA1 THR 756 HA -0.58 0.12 0.59 -0.75 4.39 3.77 3sliA1 THR 756 HB -0.84 -0.02 0.15 -0.04 4.32 3.57 3sliA1 THR 756 HG23 -0.73 -0.01 -0.06 -0.04 1.22 0.39 3sliA1 GLY 757 H -0.04 0.51 -0.57 -0.55 8.43 7.79 3sliA1 GLY 757 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 3sliA1 GLY 757 HA3 0.02 0.06 0.40 -0.51 4.01 3.98 3sliA1 GLN 758 H -0.08 0.26 -0.55 -0.55 8.47 7.56 3sliA1 GLN 758 HA -0.01 0.11 0.43 -0.75 4.36 4.13 3sliA1 GLN 758 HB2 -0.06 0.06 -0.00 -0.04 2.15 2.11 3sliA1 GLN 758 HB3 -0.07 -0.02 0.11 -0.04 2.02 2.00 3sliA1 GLN 758 HG2 -0.01 0.01 0.12 -0.04 2.40 2.47 3sliA1 GLN 758 HG3 -0.02 0.01 0.03 -0.04 2.39 2.37 3sliA1 GLN 758 HE21 -0.02 -0.06 0.02 -0.04 6.97 6.88 3sliA1 GLN 758 HE22 -0.02 0.03 0.12 -0.04 7.69 7.79 3sliA1 ALA 759 H -0.00 0.32 -0.99 -0.55 8.40 7.18 3sliA1 ALA 759 HA 0.01 0.08 0.06 -0.75 4.34 3.74 3sliA1 ALA 759 HB3 0.00 0.07 0.05 -0.04 1.41 1.49