============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 4 1.000 -8.562 12.835 -18.341 -99.200 -91.000 PHE 11 1.000 -14.037 2.462 -15.070 -99.200 -91.000 HIS 27 0.900 -33.269 -18.310 -29.979 -99.200 -91.000 PHE 30 1.000 -29.639 -11.998 -33.082 -99.200 -91.000 TYR 32 0.840 -40.265 -7.076 -37.073 -99.200 -91.000 TRP 35 1.040 -42.505 -1.987 -25.691 -99.200 -91.000 TRP6 35 1.020 -43.571 -1.368 -23.671 -99.200 -91.000 PHE 40 1.000 -37.309 -3.454 -20.190 -99.200 -91.000 HIS 46 0.900 -34.957 -7.427 -7.679 -99.200 -91.000 TRP 47 1.040 -31.988 -0.565 -10.566 -99.200 -91.000 TRP6 47 1.020 -30.038 -1.793 -10.039 -99.200 -91.000 PHE 48 1.000 -37.306 2.866 -10.715 -99.200 -91.000 HIS 52 0.900 -32.755 4.094 -7.318 -99.200 -91.000 TYR 53 0.840 -33.555 2.520 -0.088 -99.200 -91.000 TYR 63 0.840 -37.514 0.325 -26.149 -99.200 -91.000 TYR 69 0.840 -38.873 9.108 -29.731 -99.200 -91.000 TRP 78 1.040 -47.770 15.888 -21.276 -99.200 -91.000 TRP6 78 1.020 -46.283 14.930 -19.709 -99.200 -91.000 HIS 88 0.900 -34.257 23.189 -11.792 -99.200 -91.000 TYR 92 0.840 -27.133 15.556 -21.649 -99.200 -91.000 PHE 95 1.000 -32.065 17.977 -19.933 -99.200 -91.000 TYR 96 0.840 -29.496 25.013 -23.083 -99.200 -91.000 TRP 118 1.040 -23.727 23.140 -7.235 -99.200 -91.000 TRP6 118 1.020 -23.209 24.853 -8.772 -99.200 -91.000 PHE 119 1.000 -28.336 24.723 -0.834 -99.200 -91.000 TRP 150 1.040 -33.045 18.013 -7.769 -99.200 -91.000 TRP6 150 1.020 -33.096 20.378 -7.858 -99.200 -91.000 HIS 165 0.900 -47.871 28.931 -9.966 -99.200 -91.000 HIS 175 0.900 -26.224 11.390 -14.854 -99.200 -91.000 TRP 180 1.040 -20.683 10.016 -6.034 -99.200 -91.000 TRP6 180 1.020 -20.660 7.766 -6.771 -99.200 -91.000 HIS 185 0.900 -33.034 9.724 -7.733 -99.200 -91.000 TRP 188 1.040 -41.943 13.986 -10.316 -99.200 -91.000 TRP6 188 1.020 -41.393 16.039 -9.275 -99.200 -91.000 TRP 196 1.040 -46.654 11.423 -12.423 -99.200 -91.000 TRP6 196 1.020 -45.169 9.597 -12.176 -99.200 -91.000 PHE 206 1.000 -25.754 -1.889 -14.284 -99.200 -91.000 TYR 215 0.840 -36.166 1.703 -17.056 -99.200 -91.000 TYR 227 0.840 -43.491 7.215 -25.361 -99.200 -91.000 HIS 248 0.900 -31.541 -1.398 -19.777 -99.200 -91.000 TYR 252 0.840 -32.355 -1.999 -14.082 -99.200 -91.000 TRP 258 1.040 -19.223 -4.477 -12.941 -99.200 -91.000 TRP6 258 1.020 -20.120 -2.514 -13.907 -99.200 -91.000 TYR 265 0.840 -11.284 2.324 -9.673 -99.200 -91.000 TYR 272 0.840 -5.633 11.280 -7.471 -99.200 -91.000 PHE 281 1.000 -4.074 24.958 -8.022 -99.200 -91.000 TRP 286 1.040 -14.743 20.552 -6.625 -99.200 -91.000 TRP6 286 1.020 -14.470 18.216 -6.877 -99.200 -91.000 TYR 293 0.840 -19.905 8.643 -15.110 -99.200 -91.000 TRP 296 1.040 -20.375 22.461 -12.636 -99.200 -91.000 TRP6 296 1.020 -19.729 22.807 -14.887 -99.200 -91.000 TYR 325 0.840 -15.096 28.182 -23.015 -99.200 -91.000 TYR 327 0.840 -22.070 22.260 -19.234 -99.200 -91.000 PHE 334 1.000 -18.482 26.428 -12.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2fA1 LEU 30 HA 0.03 0.25 0.24 -0.75 4.35 4.12 1d2fA1 LEU 30 HB2 0.02 -0.12 -0.14 -0.04 1.64 1.36 1d2fA1 LEU 30 HB3 0.04 -0.02 -0.40 -0.04 1.64 1.23 1d2fA1 LEU 30 HG 0.03 0.09 -0.06 -0.04 1.64 1.66 1d2fA1 LEU 30 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1d2fA1 LEU 30 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.71 1d2fA1 LEU 31 H 0.07 0.65 0.33 -0.55 8.37 8.86 1d2fA1 LEU 31 HA -0.04 0.10 0.68 -0.75 4.35 4.33 1d2fA1 LEU 31 HB2 0.08 0.05 0.15 -0.04 1.64 1.88 1d2fA1 LEU 31 HB3 0.24 -0.04 0.20 -0.04 1.64 2.00 1d2fA1 LEU 31 HG -0.23 0.01 -0.13 -0.04 1.64 1.24 1d2fA1 LEU 31 HD13 -0.06 -0.01 0.05 -0.04 0.93 0.87 1d2fA1 LEU 31 HD23 0.24 -0.00 -0.07 -0.04 0.89 1.01 1d2fA1 PRO 32 HA 0.04 0.09 0.85 -0.51 4.44 4.91 1d2fA1 PRO 32 HB2 -0.06 -0.15 0.01 -0.04 2.28 2.04 1d2fA1 PRO 32 HB3 -0.03 0.08 0.02 -0.04 2.02 2.05 1d2fA1 PRO 32 HG2 -0.18 -0.02 0.16 -0.04 2.03 1.95 1d2fA1 PRO 32 HG3 -0.08 0.04 0.09 -0.04 2.03 2.04 1d2fA1 PRO 32 HD2 -0.15 0.03 0.30 -0.04 3.68 3.82 1d2fA1 PRO 32 HD3 -0.06 0.61 0.35 -0.04 3.65 4.50 1d2fA1 PHE 33 H 0.19 0.50 0.30 -0.55 8.34 8.78 1d2fA1 PHE 33 HA 0.03 0.18 0.76 -0.75 4.62 4.84 1d2fA1 PHE 33 HB2 0.03 0.11 0.20 -0.04 3.15 3.46 1d2fA1 PHE 33 HB3 0.05 -0.20 0.28 -0.04 3.06 3.15 1d2fA1 PHE 33 HD2 0.03 0.13 -0.11 -0.04 7.28 7.29 1d2fA1 PHE 33 HE2 0.02 -0.01 -0.24 -0.04 7.38 7.10 1d2fA1 PHE 33 HZ 0.01 0.19 -0.21 -0.04 7.32 7.27 1d2fA1 THR 34 H 0.06 0.11 0.02 -0.55 8.28 7.91 1d2fA1 THR 34 HA 0.13 0.26 1.06 -0.75 4.39 5.09 1d2fA1 THR 34 HB 0.06 -0.01 0.07 -0.04 4.32 4.40 1d2fA1 THR 34 HG23 0.09 0.03 -0.25 -0.04 1.22 1.05 1d2fA1 ILE 35 H 0.06 0.18 -0.06 -0.55 8.25 7.89 1d2fA1 ILE 35 HA 0.08 0.35 1.49 -0.75 4.18 5.34 1d2fA1 ILE 35 HB 0.06 -0.09 -0.02 -0.04 1.89 1.80 1d2fA1 ILE 35 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.41 1d2fA1 ILE 35 HG13 0.04 0.08 -0.04 -0.04 1.21 1.24 1d2fA1 ILE 35 HG23 0.03 0.00 -0.15 -0.04 0.93 0.77 1d2fA1 ILE 35 HD13 0.01 0.01 -0.07 -0.04 0.88 0.80 1d2fA1 SER 36 H 0.10 0.11 0.12 -0.55 8.46 8.25 1d2fA1 SER 36 HA 0.15 0.05 0.25 -0.75 4.49 4.18 1d2fA1 SER 36 HB2 0.11 -0.00 -0.01 -0.04 3.95 4.01 1d2fA1 SER 36 HB3 0.10 -0.04 0.05 -0.04 3.93 4.01 1d2fA1 ASP 37 H 0.11 -0.00 -0.41 -0.55 8.40 7.55 1d2fA1 ASP 37 HA 0.20 0.13 0.81 -0.75 4.63 5.03 1d2fA1 ASP 37 HB2 0.07 -0.02 0.18 -0.04 2.71 2.89 1d2fA1 ASP 37 HB3 0.08 -0.12 0.01 -0.04 2.70 2.63 1d2fA1 MET 38 H 0.02 0.06 0.19 -0.55 8.47 8.19 1d2fA1 MET 38 HA -0.18 0.35 0.95 -0.75 4.52 4.89 1d2fA1 MET 38 HB2 -0.00 0.01 0.06 -0.04 2.15 2.18 1d2fA1 MET 38 HB3 -0.26 -0.06 0.14 -0.04 2.03 1.81 1d2fA1 MET 38 HG2 -0.89 0.02 -0.04 -0.04 2.63 1.69 1d2fA1 MET 38 HG3 -0.25 -0.03 0.01 -0.04 2.56 2.25 1d2fA1 MET 38 HE3 0.14 0.00 -0.05 -0.04 2.10 2.15 1d2fA1 ASP 39 H -0.61 0.43 0.24 -0.55 8.40 7.91 1d2fA1 ASP 39 HA -0.16 0.18 0.82 -0.75 4.63 4.72 1d2fA1 ASP 39 HB2 -0.51 -0.06 0.19 -0.04 2.71 2.29 1d2fA1 ASP 39 HB3 -0.22 -0.03 0.21 -0.04 2.70 2.62 1d2fA1 PHE 40 H -0.22 0.00 -0.19 -0.55 8.34 7.38 1d2fA1 PHE 40 HA 0.03 0.14 0.76 -0.75 4.62 4.80 1d2fA1 PHE 40 HB2 0.13 0.02 -0.09 -0.04 3.15 3.17 1d2fA1 PHE 40 HB3 0.13 0.07 0.05 -0.04 3.06 3.27 1d2fA1 PHE 40 HD2 -0.05 0.04 -0.08 -0.04 7.28 7.14 1d2fA1 PHE 40 HE2 -0.07 -0.03 -0.19 -0.04 7.38 7.06 1d2fA1 PHE 40 HZ 0.12 0.27 -0.24 -0.04 7.32 7.43 1d2fA1 ALA 41 H 0.26 0.08 0.17 -0.55 8.40 8.36 1d2fA1 ALA 41 HA 0.09 0.08 0.60 -0.75 4.34 4.36 1d2fA1 ALA 41 HB3 0.08 -0.01 0.10 -0.04 1.41 1.54 1d2fA1 THR 42 H -0.01 0.06 0.13 -0.55 8.28 7.91 1d2fA1 THR 42 HA -0.18 0.19 0.34 -0.75 4.39 3.99 1d2fA1 THR 42 HB -0.19 -0.07 -0.02 -0.04 4.32 4.00 1d2fA1 THR 42 HG23 -0.25 -0.01 0.13 -0.04 1.22 1.05 1d2fA1 ALA 43 H -1.10 0.11 0.16 -0.55 8.40 7.03 1d2fA1 ALA 43 HA -1.66 0.19 0.47 -0.75 4.34 2.59 1d2fA1 ALA 43 HB3 -0.80 -0.00 0.14 -0.04 1.41 0.71 1d2fA1 PRO 44 HA -0.11 0.09 0.49 -0.51 4.44 4.40 1d2fA1 PRO 44 HB2 -0.02 0.04 0.01 -0.04 2.28 2.27 1d2fA1 PRO 44 HB3 -0.02 0.09 0.13 -0.04 2.02 2.18 1d2fA1 PRO 44 HG2 0.00 -0.02 0.12 -0.04 2.03 2.09 1d2fA1 PRO 44 HG3 0.06 0.11 0.10 -0.04 2.03 2.25 1d2fA1 PRO 44 HD2 -0.28 0.07 0.28 -0.04 3.68 3.70 1d2fA1 PRO 44 HD3 -0.08 0.28 0.20 -0.04 3.65 4.01 1d2fA1 CYS 45 H -0.12 0.16 -0.21 -0.55 8.50 7.78 1d2fA1 CYS 45 HA -0.04 0.11 0.40 -0.75 4.58 4.30 1d2fA1 CYS 45 HB2 -0.02 0.05 0.00 -0.04 2.97 2.96 1d2fA1 CYS 45 HB3 0.00 0.05 0.04 -0.04 2.97 3.03 1d2fA1 ILE 46 H -0.20 0.21 -0.44 -0.55 8.25 7.27 1d2fA1 ILE 46 HA -0.15 0.09 0.45 -0.75 4.18 3.81 1d2fA1 ILE 46 HB -0.26 0.23 0.09 -0.04 1.89 1.91 1d2fA1 ILE 46 HG12 -0.33 0.11 -0.05 -0.04 1.49 1.18 1d2fA1 ILE 46 HG13 -0.30 -0.08 -0.14 -0.04 1.21 0.65 1d2fA1 ILE 46 HG23 -0.17 -0.01 -0.13 -0.04 0.93 0.58 1d2fA1 ILE 46 HD13 -0.54 -0.03 0.02 -0.04 0.88 0.29 1d2fA1 ILE 47 H -0.13 0.35 -0.12 -0.55 8.25 7.80 1d2fA1 ILE 47 HA -0.06 0.04 0.35 -0.75 4.18 3.76 1d2fA1 ILE 47 HB -0.07 0.07 0.16 -0.04 1.89 2.01 1d2fA1 ILE 47 HG12 -0.07 -0.02 -0.02 -0.04 1.49 1.34 1d2fA1 ILE 47 HG13 -0.12 0.10 -0.07 -0.04 1.21 1.08 1d2fA1 ILE 47 HG23 -0.03 0.00 -0.14 -0.04 0.93 0.72 1d2fA1 ILE 47 HD13 -0.05 0.00 -0.06 -0.04 0.88 0.74 1d2fA1 GLU 48 H -0.06 0.69 -0.09 -0.55 8.60 8.60 1d2fA1 GLU 48 HA -0.02 0.02 0.38 -0.75 4.29 3.91 1d2fA1 GLU 48 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 1d2fA1 GLU 48 HB3 -0.03 0.05 0.10 -0.04 1.99 2.08 1d2fA1 GLU 48 HG2 -0.01 0.01 -0.19 -0.04 2.34 2.10 1d2fA1 GLU 48 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1d2fA1 ALA 49 H -0.05 0.34 -0.53 -0.55 8.40 7.61 1d2fA1 ALA 49 HA -0.03 0.03 0.48 -0.75 4.34 4.07 1d2fA1 ALA 49 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 1d2fA1 LEU 50 H -0.04 0.54 -0.11 -0.55 8.37 8.21 1d2fA1 LEU 50 HA -0.01 0.00 0.47 -0.75 4.35 4.06 1d2fA1 LEU 50 HB2 -0.03 0.10 0.16 -0.04 1.64 1.84 1d2fA1 LEU 50 HB3 -0.00 -0.04 0.00 -0.04 1.64 1.56 1d2fA1 LEU 50 HG -0.06 0.18 -0.00 -0.04 1.64 1.72 1d2fA1 LEU 50 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.75 1d2fA1 LEU 50 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 1d2fA1 ASN 51 H -0.01 0.67 -0.07 -0.55 8.53 8.56 1d2fA1 ASN 51 HA 0.02 0.03 0.38 -0.75 4.76 4.43 1d2fA1 ASN 51 HB2 -0.00 0.00 0.07 -0.04 2.88 2.91 1d2fA1 ASN 51 HB3 -0.01 0.11 0.12 -0.04 2.79 2.97 1d2fA1 ASN 51 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.89 1d2fA1 ASN 51 HD22 -0.00 0.05 -0.12 -0.04 7.74 7.64 1d2fA1 GLN 52 H -0.01 0.41 -0.31 -0.55 8.47 8.02 1d2fA1 GLN 52 HA 0.00 0.03 0.42 -0.75 4.36 4.06 1d2fA1 GLN 52 HB2 -0.01 0.12 0.15 -0.04 2.15 2.37 1d2fA1 GLN 52 HB3 -0.01 0.08 0.12 -0.04 2.02 2.16 1d2fA1 GLN 52 HG2 -0.00 -0.01 -0.11 -0.04 2.40 2.23 1d2fA1 GLN 52 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.35 1d2fA1 GLN 52 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1d2fA1 GLN 52 HE22 -0.02 -0.00 -0.07 -0.04 7.69 7.56 1d2fA1 ARG 53 H -0.00 0.48 -0.16 -0.55 8.46 8.23 1d2fA1 ARG 53 HA -0.03 0.01 0.42 -0.75 4.34 3.99 1d2fA1 ARG 53 HB2 -0.02 0.01 0.13 -0.04 1.90 1.98 1d2fA1 ARG 53 HB3 0.02 0.10 0.12 -0.04 1.80 2.00 1d2fA1 ARG 53 HG2 -0.01 -0.07 -0.05 -0.04 1.67 1.50 1d2fA1 ARG 53 HG3 0.02 0.02 -0.13 -0.04 1.67 1.54 1d2fA1 ARG 53 HD2 -0.10 -0.01 0.06 -0.04 3.22 3.13 1d2fA1 ARG 53 HD3 -0.10 -0.05 0.00 -0.04 3.22 3.03 1d2fA1 LEU 54 H 0.04 0.35 -0.51 -0.55 8.37 7.71 1d2fA1 LEU 54 HA 0.23 0.00 0.39 -0.75 4.35 4.22 1d2fA1 LEU 54 HB2 0.07 0.23 0.21 -0.04 1.64 2.11 1d2fA1 LEU 54 HB3 0.06 0.09 0.12 -0.04 1.64 1.87 1d2fA1 LEU 54 HG 0.06 -0.05 -0.02 -0.04 1.64 1.59 1d2fA1 LEU 54 HD13 0.13 -0.01 -0.04 -0.04 0.93 0.96 1d2fA1 LEU 54 HD23 0.20 -0.01 -0.01 -0.04 0.89 1.03 1d2fA1 MET 55 H 0.03 0.49 -0.07 -0.55 8.47 8.37 1d2fA1 MET 55 HA 0.01 0.02 0.39 -0.75 4.52 4.19 1d2fA1 MET 55 HB2 0.01 0.10 0.10 -0.04 2.15 2.32 1d2fA1 MET 55 HB3 -0.00 -0.06 0.12 -0.04 2.03 2.05 1d2fA1 MET 55 HG2 0.01 0.19 0.07 -0.04 2.63 2.86 1d2fA1 MET 55 HG3 0.00 -0.07 0.03 -0.04 2.56 2.48 1d2fA1 MET 55 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 1d2fA1 HIS 56 H 0.03 0.31 -0.78 -0.55 8.41 7.42 1d2fA1 HIS 56 HA -0.08 0.05 0.57 -0.75 4.63 4.41 1d2fA1 HIS 56 HB2 -0.10 -0.02 0.10 -0.04 3.26 3.20 1d2fA1 HIS 56 HB3 -0.20 0.24 0.09 -0.04 3.20 3.28 1d2fA1 HIS 56 HD2 -0.07 -0.00 0.06 -0.04 6.97 6.92 1d2fA1 HIS 56 HE1 -0.11 -0.05 0.04 -0.04 7.75 7.58 1d2fA1 GLY 57 H -0.12 0.55 -0.23 -0.55 8.43 8.07 1d2fA1 GLY 57 HA2 -0.04 0.04 0.35 -0.51 4.01 3.85 1d2fA1 GLY 57 HA3 -0.14 0.03 0.26 -0.51 4.01 3.65 1d2fA1 VAL 58 H -0.32 0.38 -0.31 -0.55 8.24 7.44 1d2fA1 VAL 58 HA -0.11 0.05 0.64 -0.75 4.13 3.95 1d2fA1 VAL 58 HB 0.09 0.00 0.08 -0.04 2.12 2.25 1d2fA1 VAL 58 HG13 -0.02 -0.07 0.00 -0.04 0.97 0.84 1d2fA1 VAL 58 HG23 -0.21 0.07 0.08 -0.04 0.95 0.85 1d2fA1 PHE 59 H 0.05 0.13 0.10 -0.55 8.34 8.07 1d2fA1 PHE 59 HA -0.01 0.21 0.85 -0.75 4.62 4.92 1d2fA1 PHE 59 HB2 -0.04 -0.01 0.10 -0.04 3.15 3.16 1d2fA1 PHE 59 HB3 -0.05 -0.03 0.20 -0.04 3.06 3.13 1d2fA1 PHE 59 HD2 -0.02 -0.02 -0.04 -0.04 7.28 7.16 1d2fA1 PHE 59 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.23 1d2fA1 PHE 59 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 1d2fA1 GLY 60 H -0.01 0.06 -0.12 -0.55 8.43 7.80 1d2fA1 GLY 60 HA2 -0.13 0.09 0.47 -0.51 4.01 3.93 1d2fA1 GLY 60 HA3 -0.04 0.01 0.32 -0.51 4.01 3.80 1d2fA1 TYR 61 H -0.08 0.06 0.13 -0.55 8.29 7.85 1d2fA1 TYR 61 HA -0.00 0.07 0.42 -0.75 4.56 4.29 1d2fA1 TYR 61 HB2 -0.01 -0.04 0.12 -0.04 3.06 3.08 1d2fA1 TYR 61 HB3 -0.02 0.03 -0.03 -0.04 2.98 2.93 1d2fA1 TYR 61 HD2 -0.01 0.00 0.05 -0.04 7.15 7.16 1d2fA1 TYR 61 HE2 -0.00 0.02 0.02 -0.04 6.85 6.84 1d2fA1 SER 62 H 0.11 0.23 0.23 -0.55 8.46 8.48 1d2fA1 SER 62 HA -0.00 0.14 0.85 -0.75 4.49 4.72 1d2fA1 SER 62 HB2 -0.02 -0.00 0.01 -0.04 3.95 3.90 1d2fA1 SER 62 HB3 -0.04 -0.02 0.05 -0.04 3.93 3.87 1d2fA1 ARG 63 H -0.07 0.15 0.12 -0.55 8.46 8.11 1d2fA1 ARG 63 HA -0.11 0.20 0.79 -0.75 4.34 4.47 1d2fA1 ARG 63 HB2 -0.13 0.02 0.05 -0.04 1.90 1.80 1d2fA1 ARG 63 HB3 -0.27 -0.12 -0.09 -0.04 1.80 1.28 1d2fA1 ARG 63 HG2 -0.15 0.03 -0.03 -0.04 1.67 1.48 1d2fA1 ARG 63 HG3 -0.18 0.02 0.00 -0.04 1.67 1.47 1d2fA1 ARG 63 HD2 -0.08 0.04 -0.12 -0.04 3.22 3.02 1d2fA1 ARG 63 HD3 -0.06 -0.01 -0.49 -0.04 3.22 2.62 1d2fA1 TRP 64 H -0.27 0.24 0.19 -0.55 7.97 7.58 1d2fA1 TRP 64 HA -0.27 0.14 0.68 -0.75 4.62 4.42 1d2fA1 TRP 64 HB2 -0.26 -0.03 0.09 -0.04 3.23 2.99 1d2fA1 TRP 64 HB3 -0.52 0.10 0.09 -0.04 3.23 2.86 1d2fA1 TRP 64 HD1 -0.13 0.34 0.17 -0.04 7.22 7.56 1d2fA1 TRP 64 HE1 0.04 0.03 0.06 -0.04 10.20 10.29 1d2fA1 TRP 64 HE3 0.23 -0.05 -0.34 -0.04 7.59 7.39 1d2fA1 TRP 64 HZ2 0.10 0.04 0.05 -0.04 7.44 7.58 1d2fA1 TRP 64 HZ3 0.15 0.12 -0.17 -0.04 7.13 7.18 1d2fA1 TRP 64 HH2 0.10 0.21 0.11 -0.04 7.19 7.57 1d2fA1 LYS 65 H -0.93 0.07 -0.09 -0.55 8.42 6.91 1d2fA1 LYS 65 HA -0.50 0.14 0.40 -0.75 4.32 3.61 1d2fA1 LYS 65 HB2 -0.75 -0.05 0.12 -0.04 1.87 1.15 1d2fA1 LYS 65 HB3 -0.39 0.01 0.20 -0.04 1.79 1.57 1d2fA1 LYS 65 HG2 -1.98 -0.01 0.03 -0.04 1.46 -0.53 1d2fA1 LYS 65 HG3 -0.60 0.02 0.05 -0.04 1.46 0.89 1d2fA1 LYS 65 HD2 -0.23 -0.04 0.01 -0.04 1.69 1.39 1d2fA1 LYS 65 HD3 -0.29 0.03 -0.00 -0.04 1.68 1.37 1d2fA1 LYS 65 HE2 -0.04 0.05 0.03 -0.04 2.99 2.99 1d2fA1 LYS 65 HE3 -0.11 -0.03 0.03 -0.04 2.99 2.83 1d2fA1 ASN 66 H 0.07 0.88 -0.74 -0.55 8.53 8.19 1d2fA1 ASN 66 HA -0.03 0.09 0.56 -0.75 4.76 4.63 1d2fA1 ASN 66 HB2 -0.03 0.23 -0.02 -0.04 2.88 3.02 1d2fA1 ASN 66 HB3 0.10 0.03 0.11 -0.04 2.79 2.99 1d2fA1 ASN 66 HD21 -0.02 0.02 0.00 -0.04 7.03 7.00 1d2fA1 ASN 66 HD22 -0.04 0.13 0.02 -0.04 7.74 7.81 1d2fA1 ASP 67 H -0.00 0.23 0.14 -0.55 8.40 8.22 1d2fA1 ASP 67 HA 0.04 0.10 0.37 -0.75 4.63 4.38 1d2fA1 ASP 67 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 1d2fA1 ASP 67 HB3 0.02 0.04 -0.03 -0.04 2.70 2.69 1d2fA1 GLU 68 H 0.04 0.13 -0.10 -0.55 8.60 8.13 1d2fA1 GLU 68 HA 0.05 0.11 0.38 -0.75 4.29 4.07 1d2fA1 GLU 68 HB2 0.06 -0.04 0.04 -0.04 2.09 2.11 1d2fA1 GLU 68 HB3 0.05 0.07 -0.04 -0.04 1.99 2.02 1d2fA1 GLU 68 HG2 0.02 0.05 0.02 -0.04 2.34 2.38 1d2fA1 GLU 68 HG3 0.02 -0.06 0.05 -0.04 2.34 2.30 1d2fA1 PHE 69 H 0.21 0.09 -0.30 -0.55 8.34 7.79 1d2fA1 PHE 69 HA 0.01 0.04 0.36 -0.75 4.62 4.27 1d2fA1 PHE 69 HB2 0.02 -0.04 0.10 -0.04 3.15 3.19 1d2fA1 PHE 69 HB3 0.06 0.21 0.18 -0.04 3.06 3.47 1d2fA1 PHE 69 HD2 0.09 0.08 0.03 -0.04 7.28 7.44 1d2fA1 PHE 69 HE2 -0.05 -0.01 -0.08 -0.04 7.38 7.20 1d2fA1 PHE 69 HZ -0.04 -0.01 -0.12 -0.04 7.32 7.12 1d2fA1 LEU 70 H 0.14 0.54 -0.08 -0.55 8.37 8.43 1d2fA1 LEU 70 HA -0.19 0.00 0.38 -0.75 4.35 3.79 1d2fA1 LEU 70 HB2 0.06 0.08 0.12 -0.04 1.64 1.86 1d2fA1 LEU 70 HB3 0.03 -0.06 -0.03 -0.04 1.64 1.53 1d2fA1 LEU 70 HG 0.10 0.06 0.05 -0.04 1.64 1.81 1d2fA1 LEU 70 HD13 0.30 0.02 -0.04 -0.04 0.93 1.17 1d2fA1 LEU 70 HD23 0.08 -0.01 -0.14 -0.04 0.89 0.78 1d2fA1 ALA 71 H 0.04 0.83 -0.10 -0.55 8.40 8.62 1d2fA1 ALA 71 HA 0.06 -0.03 0.44 -0.75 4.34 4.05 1d2fA1 ALA 71 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 1d2fA1 ALA 72 H 0.05 0.72 -0.17 -0.55 8.40 8.46 1d2fA1 ALA 72 HA 0.20 0.04 0.39 -0.75 4.34 4.22 1d2fA1 ALA 72 HB3 0.13 0.02 0.08 -0.04 1.41 1.60 1d2fA1 ILE 73 H -0.06 0.50 -0.17 -0.55 8.25 7.97 1d2fA1 ILE 73 HA 0.20 -0.01 0.35 -0.75 4.18 3.96 1d2fA1 ILE 73 HB -0.21 0.14 0.13 -0.04 1.89 1.90 1d2fA1 ILE 73 HG12 -0.69 -0.09 -0.06 -0.04 1.49 0.61 1d2fA1 ILE 73 HG13 -0.66 0.24 0.03 -0.04 1.21 0.77 1d2fA1 ILE 73 HG23 -0.05 -0.02 -0.21 -0.04 0.93 0.61 1d2fA1 ILE 73 HD13 -1.22 -0.02 -0.12 -0.04 0.88 -0.52 1d2fA1 ALA 74 H 0.06 0.62 -0.06 -0.55 8.40 8.47 1d2fA1 ALA 74 HA 0.09 -0.03 0.38 -0.75 4.34 4.03 1d2fA1 ALA 74 HB3 0.08 0.02 0.11 -0.04 1.41 1.57 1d2fA1 HIS 75 H 0.26 0.60 -0.23 -0.55 8.41 8.50 1d2fA1 HIS 75 HA 0.12 -0.03 0.39 -0.75 4.63 4.36 1d2fA1 HIS 75 HB2 0.12 -0.01 0.12 -0.04 3.26 3.45 1d2fA1 HIS 75 HB3 0.19 0.15 0.17 -0.04 3.20 3.67 1d2fA1 HIS 75 HD2 0.30 0.23 -0.08 -0.04 6.97 7.38 1d2fA1 HIS 75 HE1 0.09 -0.02 0.02 -0.04 7.75 7.79 1d2fA1 TRP 76 H 0.36 0.51 -0.18 -0.55 7.97 8.10 1d2fA1 TRP 76 HA -0.16 0.07 0.43 -0.75 4.62 4.21 1d2fA1 TRP 76 HB2 -0.52 0.06 0.12 -0.04 3.23 2.85 1d2fA1 TRP 76 HB3 -0.36 0.03 0.12 -0.04 3.23 2.98 1d2fA1 TRP 76 HD1 -0.54 -0.02 -0.19 -0.04 7.22 6.42 1d2fA1 TRP 76 HE1 -0.03 -0.04 -0.11 -0.04 10.20 9.97 1d2fA1 TRP 76 HE3 0.09 0.20 0.09 -0.04 7.59 7.93 1d2fA1 TRP 76 HZ2 0.20 -0.01 -0.05 -0.04 7.44 7.53 1d2fA1 TRP 76 HZ3 0.27 -0.03 -0.03 -0.04 7.13 7.29 1d2fA1 TRP 76 HH2 0.33 -0.02 -0.10 -0.04 7.19 7.37 1d2fA1 PHE 77 H 0.47 0.58 -0.06 -0.55 8.34 8.77 1d2fA1 PHE 77 HA -0.02 -0.01 0.41 -0.75 4.62 4.24 1d2fA1 PHE 77 HB2 0.07 0.09 0.14 -0.04 3.15 3.41 1d2fA1 PHE 77 HB3 0.05 0.14 -0.04 -0.04 3.06 3.17 1d2fA1 PHE 77 HD2 0.11 0.14 -0.05 -0.04 7.28 7.44 1d2fA1 PHE 77 HE2 0.26 -0.07 -0.10 -0.04 7.38 7.43 1d2fA1 PHE 77 HZ 0.13 -0.07 -0.13 -0.04 7.32 7.21 1d2fA1 SER 78 H 0.12 0.53 -0.13 -0.55 8.46 8.44 1d2fA1 SER 78 HA 0.09 -0.00 0.40 -0.75 4.49 4.23 1d2fA1 SER 78 HB2 0.06 -0.07 0.02 -0.04 3.95 3.92 1d2fA1 SER 78 HB3 0.08 0.06 0.13 -0.04 3.93 4.16 1d2fA1 THR 79 H -0.19 0.56 -0.05 -0.55 8.28 8.05 1d2fA1 THR 79 HA -0.04 0.13 0.72 -0.75 4.39 4.45 1d2fA1 THR 79 HB -0.13 -0.05 0.18 -0.04 4.32 4.28 1d2fA1 THR 79 HG23 -0.26 0.03 0.07 -0.04 1.22 1.01 1d2fA1 GLN 80 H -0.33 0.13 -0.25 -0.55 8.47 7.47 1d2fA1 GLN 80 HA -0.48 0.21 1.00 -0.75 4.36 4.34 1d2fA1 GLN 80 HB2 -1.08 0.15 0.06 -0.04 2.15 1.23 1d2fA1 GLN 80 HB3 -0.91 -0.05 0.07 -0.04 2.02 1.08 1d2fA1 GLN 80 HG2 -0.91 -0.02 -0.36 -0.04 2.40 1.07 1d2fA1 GLN 80 HG3 -3.04 -0.09 -0.02 -0.04 2.39 -0.81 1d2fA1 GLN 80 HE21 -0.17 -0.05 0.03 -0.04 6.97 6.74 1d2fA1 GLN 80 HE22 -0.33 0.02 -0.03 -0.04 7.69 7.31 1d2fA1 HIS 81 H -0.25 0.26 0.11 -0.55 8.41 7.98 1d2fA1 HIS 81 HA -0.63 0.24 0.89 -0.75 4.63 4.38 1d2fA1 HIS 81 HB2 -0.28 -0.01 0.11 -0.04 3.26 3.04 1d2fA1 HIS 81 HB3 -0.15 -0.01 0.16 -0.04 3.20 3.17 1d2fA1 HIS 81 HD2 0.10 0.01 -0.04 -0.04 6.97 7.00 1d2fA1 HIS 81 HE1 -0.22 -0.08 -0.20 -0.04 7.75 7.21 1d2fA1 TYR 82 H -0.13 0.07 -0.03 -0.55 8.29 7.65 1d2fA1 TYR 82 HA -0.02 0.17 0.40 -0.75 4.56 4.36 1d2fA1 TYR 82 HB2 -0.02 0.08 0.07 -0.04 3.06 3.16 1d2fA1 TYR 82 HB3 -0.02 -0.05 0.14 -0.04 2.98 3.00 1d2fA1 TYR 82 HD2 -0.07 0.06 -0.08 -0.04 7.15 7.03 1d2fA1 TYR 82 HE2 -0.10 0.03 -0.10 -0.04 6.85 6.64 1d2fA1 THR 83 H 0.13 0.41 -0.21 -0.55 8.28 8.07 1d2fA1 THR 83 HA 0.11 0.16 0.90 -0.75 4.39 4.79 1d2fA1 THR 83 HB 0.31 -0.09 -0.09 -0.04 4.32 4.41 1d2fA1 THR 83 HG23 0.15 -0.05 -0.25 -0.04 1.22 1.04 1d2fA1 ALA 84 H 0.07 0.21 0.07 -0.55 8.40 8.20 1d2fA1 ALA 84 HA 0.09 0.12 0.74 -0.75 4.34 4.53 1d2fA1 ALA 84 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 1d2fA1 ILE 85 H 0.05 0.22 0.16 -0.55 8.25 8.13 1d2fA1 ILE 85 HA 0.05 0.23 0.88 -0.75 4.18 4.59 1d2fA1 ILE 85 HB -0.06 -0.02 -0.09 -0.04 1.89 1.68 1d2fA1 ILE 85 HG12 -0.06 0.08 -0.03 -0.04 1.49 1.45 1d2fA1 ILE 85 HG13 -0.03 -0.07 -0.27 -0.04 1.21 0.81 1d2fA1 ILE 85 HG23 -0.18 0.02 -0.32 -0.04 0.93 0.41 1d2fA1 ILE 85 HD13 -0.30 -0.00 -0.27 -0.04 0.88 0.27 1d2fA1 ASP 86 H 0.06 0.19 0.08 -0.55 8.40 8.18 1d2fA1 ASP 86 HA 0.04 0.17 0.76 -0.75 4.63 4.84 1d2fA1 ASP 86 HB2 0.06 0.11 0.05 -0.04 2.71 2.89 1d2fA1 ASP 86 HB3 0.06 -0.01 0.17 -0.04 2.70 2.88 1d2fA1 SER 87 H 0.03 0.26 0.15 -0.55 8.46 8.35 1d2fA1 SER 87 HA 0.02 0.08 0.32 -0.75 4.49 4.16 1d2fA1 SER 87 HB2 0.03 0.00 0.06 -0.04 3.95 4.01 1d2fA1 SER 87 HB3 0.04 0.01 0.00 -0.04 3.93 3.95 1d2fA1 GLN 88 H 0.04 0.02 -0.37 -0.55 8.47 7.62 1d2fA1 GLN 88 HA 0.06 0.14 0.46 -0.75 4.36 4.27 1d2fA1 GLN 88 HB2 0.04 -0.03 -0.00 -0.04 2.15 2.12 1d2fA1 GLN 88 HB3 0.04 0.05 0.06 -0.04 2.02 2.12 1d2fA1 GLN 88 HG2 0.03 -0.06 0.02 -0.04 2.40 2.34 1d2fA1 GLN 88 HG3 0.03 0.04 0.01 -0.04 2.39 2.43 1d2fA1 GLN 88 HE21 0.00 0.01 -0.02 -0.04 6.97 6.93 1d2fA1 GLN 88 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1d2fA1 THR 89 H 0.04 0.36 -0.27 -0.55 8.28 7.87 1d2fA1 THR 89 HA 0.03 0.16 0.71 -0.75 4.39 4.54 1d2fA1 THR 89 HB -0.07 0.02 0.10 -0.04 4.32 4.33 1d2fA1 THR 89 HG23 0.03 -0.03 -0.00 -0.04 1.22 1.17 1d2fA1 VAL 90 H 0.09 0.22 -0.32 -0.55 8.24 7.68 1d2fA1 VAL 90 HA 0.05 0.25 0.74 -0.75 4.13 4.41 1d2fA1 VAL 90 HB 0.14 0.09 0.09 -0.04 2.12 2.39 1d2fA1 VAL 90 HG13 0.10 -0.02 -0.06 -0.04 0.97 0.94 1d2fA1 VAL 90 HG23 -0.00 -0.02 -0.07 -0.04 0.95 0.81 1d2fA1 VAL 91 H 0.02 0.53 0.44 -0.55 8.24 8.68 1d2fA1 VAL 91 HA -0.28 0.15 0.79 -0.75 4.13 4.04 1d2fA1 VAL 91 HB -0.04 0.02 0.09 -0.04 2.12 2.14 1d2fA1 VAL 91 HG13 0.12 0.04 -0.22 -0.04 0.97 0.86 1d2fA1 VAL 91 HG23 -0.29 0.01 -0.19 -0.04 0.95 0.44 1d2fA1 TYR 92 H -1.23 0.17 0.16 -0.55 8.29 6.84 1d2fA1 TYR 92 HA -0.19 0.19 0.97 -0.75 4.56 4.77 1d2fA1 TYR 92 HB2 -0.64 -0.03 0.05 -0.04 3.06 2.40 1d2fA1 TYR 92 HB3 -1.71 -0.01 0.09 -0.04 2.98 1.31 1d2fA1 TYR 92 HD2 -0.25 0.00 -0.10 -0.04 7.15 6.76 1d2fA1 TYR 92 HE2 -0.13 0.05 -0.09 -0.04 6.85 6.64 1d2fA1 GLY 93 H -1.11 0.56 0.24 -0.55 8.43 7.57 1d2fA1 GLY 93 HA2 -0.22 0.23 0.60 -0.51 4.01 4.11 1d2fA1 GLY 93 HA3 -0.19 -0.01 0.13 -0.51 4.01 3.42 1d2fA1 PRO 94 HA -0.16 0.08 0.53 -0.51 4.44 4.38 1d2fA1 PRO 94 HB2 -0.18 -0.05 0.00 -0.04 2.28 2.02 1d2fA1 PRO 94 HB3 -0.13 0.10 0.09 -0.04 2.02 2.04 1d2fA1 PRO 94 HG2 -0.68 0.09 0.04 -0.04 2.03 1.44 1d2fA1 PRO 94 HG3 -0.22 0.19 0.04 -0.04 2.03 2.01 1d2fA1 PRO 94 HD2 -0.12 0.02 0.15 -0.04 3.68 3.69 1d2fA1 PRO 94 HD3 -0.20 0.21 0.14 -0.04 3.65 3.75 1d2fA1 SER 95 H -0.04 0.29 -0.08 -0.55 8.46 8.09 1d2fA1 SER 95 HA -0.03 0.21 0.36 -0.75 4.49 4.28 1d2fA1 SER 95 HB2 0.03 -0.05 0.08 -0.04 3.95 3.97 1d2fA1 SER 95 HB3 0.01 0.22 -0.20 -0.04 3.93 3.92 1d2fA1 VAL 96 H 0.00 0.21 0.05 -0.55 8.24 7.96 1d2fA1 VAL 96 HA -0.05 0.16 0.38 -0.75 4.13 3.87 1d2fA1 VAL 96 HB 0.02 -0.03 0.07 -0.04 2.12 2.14 1d2fA1 VAL 96 HG13 0.01 0.01 -0.22 -0.04 0.97 0.74 1d2fA1 VAL 96 HG23 -0.06 0.02 -0.10 -0.04 0.95 0.78 1d2fA1 ILE 97 H 0.07 0.12 -0.10 -0.55 8.25 7.79 1d2fA1 ILE 97 HA 0.07 0.09 0.29 -0.75 4.18 3.87 1d2fA1 ILE 97 HB 0.09 0.03 -0.04 -0.04 1.89 1.93 1d2fA1 ILE 97 HG12 0.16 -0.10 0.02 -0.04 1.49 1.52 1d2fA1 ILE 97 HG13 0.17 0.06 -0.04 -0.04 1.21 1.37 1d2fA1 ILE 97 HG23 0.08 0.04 -0.12 -0.04 0.93 0.89 1d2fA1 ILE 97 HD13 0.34 0.01 -0.14 -0.04 0.88 1.06 1d2fA1 TYR 98 H 0.13 0.03 -0.52 -0.55 8.29 7.38 1d2fA1 TYR 98 HA -0.02 0.14 0.34 -0.75 4.56 4.27 1d2fA1 TYR 98 HB2 -0.03 0.01 0.01 -0.04 3.06 3.02 1d2fA1 TYR 98 HB3 -0.04 -0.01 0.04 -0.04 2.98 2.92 1d2fA1 TYR 98 HD2 -0.01 -0.02 -0.10 -0.04 7.15 6.98 1d2fA1 TYR 98 HE2 -0.06 0.05 -0.07 -0.04 6.85 6.73 1d2fA1 MET 99 H 0.01 0.28 -0.32 -0.55 8.47 7.89 1d2fA1 MET 99 HA -0.15 0.08 0.39 -0.75 4.52 4.09 1d2fA1 MET 99 HB2 -0.13 0.11 0.06 -0.04 2.15 2.15 1d2fA1 MET 99 HB3 -0.28 -0.01 -0.11 -0.04 2.03 1.59 1d2fA1 MET 99 HG2 -0.02 0.06 -0.11 -0.04 2.63 2.51 1d2fA1 MET 99 HG3 0.05 0.04 -0.02 -0.04 2.56 2.58 1d2fA1 MET 99 HE3 -0.37 0.04 -0.39 -0.04 2.10 1.34 1d2fA1 VAL 100 H -0.10 0.35 -0.20 -0.55 8.24 7.73 1d2fA1 VAL 100 HA -0.19 0.03 0.29 -0.75 4.13 3.51 1d2fA1 VAL 100 HB -0.06 0.04 0.05 -0.04 2.12 2.11 1d2fA1 VAL 100 HG13 -0.18 0.01 -0.23 -0.04 0.97 0.53 1d2fA1 VAL 100 HG23 -0.09 0.01 -0.13 -0.04 0.95 0.70 1d2fA1 SER 101 H -0.15 0.54 -0.25 -0.55 8.46 8.05 1d2fA1 SER 101 HA -0.12 0.08 0.28 -0.75 4.49 3.97 1d2fA1 SER 101 HB2 -0.09 -0.00 0.08 -0.04 3.95 3.90 1d2fA1 SER 101 HB3 -0.25 0.07 0.12 -0.04 3.93 3.83 1d2fA1 GLU 102 H -0.40 0.50 -0.16 -0.55 8.60 8.00 1d2fA1 GLU 102 HA -0.23 0.07 0.36 -0.75 4.29 3.74 1d2fA1 GLU 102 HB2 -0.56 0.03 0.06 -0.04 2.09 1.58 1d2fA1 GLU 102 HB3 -0.20 0.01 0.08 -0.04 1.99 1.83 1d2fA1 GLU 102 HG2 -0.11 -0.01 -0.04 -0.04 2.34 2.14 1d2fA1 GLU 102 HG3 -0.07 -0.01 -0.24 -0.04 2.34 1.97 1d2fA1 LEU 103 H -0.32 0.51 -0.18 -0.55 8.37 7.83 1d2fA1 LEU 103 HA -0.69 0.01 0.33 -0.75 4.35 3.25 1d2fA1 LEU 103 HB2 -0.42 0.09 0.03 -0.04 1.64 1.29 1d2fA1 LEU 103 HB3 -1.09 -0.02 -0.08 -0.04 1.64 0.41 1d2fA1 LEU 103 HG -0.47 0.17 0.03 -0.04 1.64 1.33 1d2fA1 LEU 103 HD13 -0.44 -0.04 -0.15 -0.04 0.93 0.26 1d2fA1 LEU 103 HD23 -0.91 -0.01 -0.09 -0.04 0.89 -0.17 1d2fA1 ILE 104 H -0.21 0.48 -0.41 -0.55 8.25 7.55 1d2fA1 ILE 104 HA -0.04 -0.01 0.25 -0.75 4.18 3.63 1d2fA1 ILE 104 HB -0.11 0.19 0.07 -0.04 1.89 2.00 1d2fA1 ILE 104 HG12 -0.07 -0.06 -0.12 -0.04 1.49 1.20 1d2fA1 ILE 104 HG13 -0.13 0.15 -0.05 -0.04 1.21 1.15 1d2fA1 ILE 104 HG23 -0.04 0.00 -0.27 -0.04 0.93 0.57 1d2fA1 ILE 104 HD13 -0.10 -0.05 -0.25 -0.04 0.88 0.44 1d2fA1 ARG 105 H -0.14 0.39 -0.18 -0.55 8.46 7.98 1d2fA1 ARG 105 HA -0.04 0.07 0.39 -0.75 4.34 4.00 1d2fA1 ARG 105 HB2 -0.11 0.06 0.16 -0.04 1.90 1.96 1d2fA1 ARG 105 HB3 -0.06 -0.06 0.01 -0.04 1.80 1.64 1d2fA1 ARG 105 HG2 -0.04 0.02 0.02 -0.04 1.67 1.63 1d2fA1 ARG 105 HG3 -0.08 0.07 0.00 -0.04 1.67 1.62 1d2fA1 ARG 105 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.09 1d2fA1 ARG 105 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.08 1d2fA1 GLN 106 H -0.19 0.25 -0.49 -0.55 8.47 7.49 1d2fA1 GLN 106 HA -0.04 0.08 0.59 -0.75 4.36 4.23 1d2fA1 GLN 106 HB2 -0.25 0.07 0.01 -0.04 2.15 1.94 1d2fA1 GLN 106 HB3 -0.60 0.02 0.06 -0.04 2.02 1.45 1d2fA1 GLN 106 HG2 -0.08 -0.05 -0.07 -0.04 2.40 2.16 1d2fA1 GLN 106 HG3 -0.03 0.01 0.03 -0.04 2.39 2.36 1d2fA1 GLN 106 HE21 -0.05 -0.01 -0.44 -0.04 6.97 6.42 1d2fA1 GLN 106 HE22 -0.08 0.06 -0.14 -0.04 7.69 7.49 1d2fA1 TRP 107 H 0.00 0.70 0.04 -0.55 7.97 8.17 1d2fA1 TRP 107 HA -0.02 0.15 0.86 -0.75 4.62 4.85 1d2fA1 TRP 107 HB2 -0.05 0.03 0.01 -0.04 3.23 3.18 1d2fA1 TRP 107 HB3 -0.03 -0.00 0.16 -0.04 3.23 3.31 1d2fA1 TRP 107 HD1 -0.02 0.17 -0.28 -0.04 7.22 7.05 1d2fA1 TRP 107 HE1 -0.03 -0.10 -0.05 -0.04 10.20 9.98 1d2fA1 TRP 107 HE3 -0.07 0.03 -0.21 -0.04 7.59 7.30 1d2fA1 TRP 107 HZ2 -0.10 -0.02 -0.08 -0.04 7.44 7.20 1d2fA1 TRP 107 HZ3 -0.07 -0.00 -0.31 -0.04 7.13 6.71 1d2fA1 TRP 107 HH2 -0.11 -0.07 -0.44 -0.04 7.19 6.53 1d2fA1 SER 108 H 0.09 0.37 -0.42 -0.55 8.46 7.95 1d2fA1 SER 108 HA 0.06 0.06 0.52 -0.75 4.49 4.38 1d2fA1 SER 108 HB2 0.03 -0.07 0.07 -0.04 3.95 3.93 1d2fA1 SER 108 HB3 0.07 0.01 -0.32 -0.04 3.93 3.66 1d2fA1 GLU 109 H 0.02 0.13 0.15 -0.55 8.60 8.36 1d2fA1 GLU 109 HA 0.01 0.19 0.91 -0.75 4.29 4.66 1d2fA1 GLU 109 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 1d2fA1 GLU 109 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 1d2fA1 GLU 109 HG2 0.02 -0.02 -0.10 -0.04 2.34 2.21 1d2fA1 GLU 109 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1d2fA1 THR 110 H 0.00 0.07 0.17 -0.55 8.28 7.97 1d2fA1 THR 110 HA -0.00 0.19 0.40 -0.75 4.39 4.23 1d2fA1 THR 110 HB -0.00 0.02 0.16 -0.04 4.32 4.45 1d2fA1 THR 110 HG23 0.00 -0.03 0.10 -0.04 1.22 1.25 1d2fA1 GLY 111 H 0.00 0.60 0.44 -0.55 8.43 8.92 1d2fA1 GLY 111 HA2 0.00 -0.03 0.41 -0.51 4.01 3.88 1d2fA1 GLY 111 HA3 0.00 0.05 0.61 -0.51 4.01 4.17 1d2fA1 GLU 112 H 0.00 0.58 -0.23 -0.55 8.60 8.41 1d2fA1 GLU 112 HA 0.00 0.05 0.60 -0.75 4.29 4.19 1d2fA1 GLU 112 HB2 0.01 -0.01 0.16 -0.04 2.09 2.20 1d2fA1 GLU 112 HB3 0.01 0.16 0.27 -0.04 1.99 2.39 1d2fA1 GLU 112 HG2 0.01 -0.03 0.05 -0.04 2.34 2.32 1d2fA1 GLU 112 HG3 0.01 0.10 -0.01 -0.04 2.34 2.41 1d2fA1 GLY 113 H -0.01 0.85 0.43 -0.55 8.43 9.16 1d2fA1 GLY 113 HA2 -0.02 0.36 0.91 -0.51 4.01 4.76 1d2fA1 GLY 113 HA3 -0.02 -0.05 0.30 -0.51 4.01 3.73 1d2fA1 VAL 114 H -0.04 0.69 0.39 -0.55 8.24 8.73 1d2fA1 VAL 114 HA -0.05 0.23 1.01 -0.75 4.13 4.56 1d2fA1 VAL 114 HB -0.08 -0.08 0.01 -0.04 2.12 1.94 1d2fA1 VAL 114 HG13 -0.12 -0.02 -0.23 -0.04 0.97 0.56 1d2fA1 VAL 114 HG23 -0.04 0.02 -0.23 -0.04 0.95 0.66 1d2fA1 VAL 115 H -0.09 0.78 0.41 -0.55 8.24 8.79 1d2fA1 VAL 115 HA -0.10 0.36 0.90 -0.75 4.13 4.54 1d2fA1 VAL 115 HB -0.13 -0.10 0.14 -0.04 2.12 1.99 1d2fA1 VAL 115 HG13 -0.20 0.01 -0.13 -0.04 0.97 0.61 1d2fA1 VAL 115 HG23 -0.08 0.04 -0.09 -0.04 0.95 0.78 1d2fA1 ILE 116 H -0.12 0.51 0.27 -0.55 8.25 8.36 1d2fA1 ILE 116 HA -0.07 0.24 0.76 -0.75 4.18 4.36 1d2fA1 ILE 116 HB 0.07 0.00 0.01 -0.04 1.89 1.92 1d2fA1 ILE 116 HG12 -0.12 0.06 -0.18 -0.04 1.49 1.21 1d2fA1 ILE 116 HG13 -0.05 -0.07 -0.29 -0.04 1.21 0.76 1d2fA1 ILE 116 HG23 -0.17 0.01 -0.29 -0.04 0.93 0.44 1d2fA1 ILE 116 HD13 -0.32 -0.01 -0.20 -0.04 0.88 0.31 1d2fA1 HIS 117 H 0.28 0.14 0.18 -0.55 8.41 8.46 1d2fA1 HIS 117 HA 0.09 0.34 0.83 -0.75 4.63 5.13 1d2fA1 HIS 117 HB2 0.19 -0.06 0.10 -0.04 3.26 3.46 1d2fA1 HIS 117 HB3 0.19 0.06 0.03 -0.04 3.20 3.44 1d2fA1 HIS 117 HD2 0.28 0.01 -0.07 -0.04 6.97 7.14 1d2fA1 HIS 117 HE1 -0.25 0.02 -0.13 -0.04 7.75 7.35 1d2fA1 THR 118 H 0.14 0.36 0.09 -0.55 8.28 8.32 1d2fA1 THR 118 HA 0.10 0.14 0.45 -0.75 4.39 4.32 1d2fA1 THR 118 HB 0.15 0.00 0.04 -0.04 4.32 4.48 1d2fA1 THR 118 HG23 0.14 0.02 -0.23 -0.04 1.22 1.11 1d2fA1 PRO 119 HA 0.11 0.03 0.38 -0.51 4.44 4.46 1d2fA1 PRO 119 HB2 -0.43 0.05 -0.06 -0.04 2.28 1.80 1d2fA1 PRO 119 HB3 -0.05 0.04 -0.03 -0.04 2.02 1.93 1d2fA1 PRO 119 HG2 -0.62 -0.06 0.00 -0.04 2.03 1.31 1d2fA1 PRO 119 HG3 -0.37 0.10 -0.03 -0.04 2.03 1.68 1d2fA1 PRO 119 HD2 -0.23 0.08 0.20 -0.04 3.68 3.69 1d2fA1 PRO 119 HD3 0.01 0.15 0.26 -0.04 3.65 4.03 1d2fA1 ALA 120 H 0.25 0.16 0.16 -0.55 8.40 8.42 1d2fA1 ALA 120 HA 0.03 0.34 1.10 -0.75 4.34 5.05 1d2fA1 ALA 120 HB3 0.13 0.04 -0.03 -0.04 1.41 1.52 1d2fA1 TYR 121 H -0.18 0.17 0.17 -0.55 8.29 7.90 1d2fA1 TYR 121 HA -0.22 0.07 0.44 -0.75 4.56 4.10 1d2fA1 TYR 121 HB2 -0.43 0.10 0.11 -0.04 3.06 2.80 1d2fA1 TYR 121 HB3 -1.32 -0.03 0.16 -0.04 2.98 1.76 1d2fA1 TYR 121 HD2 -0.45 0.05 -0.02 -0.04 7.15 6.69 1d2fA1 TYR 121 HE2 -0.06 0.03 -0.03 -0.04 6.85 6.75 1d2fA1 ASP 122 H -0.40 0.20 0.18 -0.55 8.40 7.83 1d2fA1 ASP 122 HA -0.07 0.13 0.32 -0.75 4.63 4.26 1d2fA1 ASP 122 HB2 -0.38 0.10 0.14 -0.04 2.71 2.52 1d2fA1 ASP 122 HB3 -0.42 -0.07 0.08 -0.04 2.70 2.24 1d2fA1 ALA 123 H -1.12 0.08 -0.25 -0.55 8.40 6.56 1d2fA1 ALA 123 HA -0.15 0.08 0.36 -0.75 4.34 3.88 1d2fA1 ALA 123 HB3 -0.23 0.01 0.01 -0.04 1.41 1.15 1d2fA1 PHE 124 H -0.13 0.53 -0.33 -0.55 8.34 7.85 1d2fA1 PHE 124 HA -0.04 0.02 0.36 -0.75 4.62 4.21 1d2fA1 PHE 124 HB2 -0.16 0.13 0.01 -0.04 3.15 3.09 1d2fA1 PHE 124 HB3 -0.17 0.04 -0.09 -0.04 3.06 2.80 1d2fA1 PHE 124 HD2 0.02 -0.01 -0.09 -0.04 7.28 7.16 1d2fA1 PHE 124 HE2 0.08 -0.03 -0.03 -0.04 7.38 7.36 1d2fA1 PHE 124 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 1d2fA1 TYR 125 H 0.22 0.36 -0.17 -0.55 8.29 8.14 1d2fA1 TYR 125 HA 0.04 0.07 0.39 -0.75 4.56 4.30 1d2fA1 TYR 125 HB2 -0.04 0.10 0.12 -0.04 3.06 3.21 1d2fA1 TYR 125 HB3 -0.01 0.02 -0.03 -0.04 2.98 2.92 1d2fA1 TYR 125 HD2 -0.02 0.06 0.00 -0.04 7.15 7.14 1d2fA1 TYR 125 HE2 0.02 0.02 -0.11 -0.04 6.85 6.73 1d2fA1 LYS 126 H 0.11 0.23 -0.17 -0.55 8.42 8.04 1d2fA1 LYS 126 HA 0.04 0.06 0.34 -0.75 4.32 4.01 1d2fA1 LYS 126 HB2 0.01 -0.00 0.14 -0.04 1.87 1.97 1d2fA1 LYS 126 HB3 0.01 0.02 -0.07 -0.04 1.79 1.71 1d2fA1 LYS 126 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.33 1d2fA1 LYS 126 HG3 -0.00 0.04 -0.00 -0.04 1.46 1.45 1d2fA1 LYS 126 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.57 1d2fA1 LYS 126 HD3 -0.02 0.05 -0.04 -0.04 1.68 1.64 1d2fA1 LYS 126 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.83 1d2fA1 LYS 126 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.92 1d2fA1 ALA 127 H 0.06 0.57 -0.15 -0.55 8.40 8.33 1d2fA1 ALA 127 HA 0.01 0.03 0.30 -0.75 4.34 3.92 1d2fA1 ALA 127 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.37 1d2fA1 ILE 128 H 0.01 0.48 -0.28 -0.55 8.25 7.91 1d2fA1 ILE 128 HA -0.04 0.08 0.35 -0.75 4.18 3.82 1d2fA1 ILE 128 HB -0.02 -0.01 0.08 -0.04 1.89 1.90 1d2fA1 ILE 128 HG12 -0.09 -0.03 -0.13 -0.04 1.49 1.20 1d2fA1 ILE 128 HG13 -0.07 0.22 0.04 -0.04 1.21 1.36 1d2fA1 ILE 128 HG23 -0.03 0.04 -0.48 -0.04 0.93 0.42 1d2fA1 ILE 128 HD13 -0.14 -0.04 -0.17 -0.04 0.88 0.49 1d2fA1 GLU 129 H 0.04 0.71 0.08 -0.55 8.60 8.88 1d2fA1 GLU 129 HA 0.02 0.22 0.56 -0.75 4.29 4.33 1d2fA1 GLU 129 HB2 0.05 0.00 0.05 -0.04 2.09 2.15 1d2fA1 GLU 129 HB3 0.03 -0.04 0.10 -0.04 1.99 2.04 1d2fA1 GLU 129 HG2 0.05 0.06 0.06 -0.04 2.34 2.47 1d2fA1 GLU 129 HG3 0.09 0.10 0.15 -0.04 2.34 2.64 1d2fA1 GLY 130 H 0.02 0.58 -0.28 -0.55 8.43 8.19 1d2fA1 GLY 130 HA2 0.01 -0.02 0.42 -0.51 4.01 3.91 1d2fA1 GLY 130 HA3 0.01 0.05 0.29 -0.51 4.01 3.84 1d2fA1 ASN 131 H -0.01 0.31 -0.59 -0.55 8.53 7.70 1d2fA1 ASN 131 HA -0.01 0.10 0.66 -0.75 4.76 4.75 1d2fA1 ASN 131 HB2 -0.03 0.16 0.07 -0.04 2.88 3.04 1d2fA1 ASN 131 HB3 -0.03 -0.02 0.06 -0.04 2.79 2.76 1d2fA1 ASN 131 HD21 -0.06 -0.18 -0.04 -0.04 7.03 6.71 1d2fA1 ASN 131 HD22 -0.05 0.40 0.07 -0.04 7.74 8.12 1d2fA1 GLN 132 H 0.00 0.47 -0.66 -0.55 8.47 7.73 1d2fA1 GLN 132 HA 0.00 0.05 0.33 -0.75 4.36 3.99 1d2fA1 GLN 132 HB2 -0.00 0.07 -0.38 -0.04 2.15 1.80 1d2fA1 GLN 132 HB3 0.00 -0.10 0.26 -0.04 2.02 2.14 1d2fA1 GLN 132 HG2 0.00 -0.06 -0.00 -0.04 2.40 2.30 1d2fA1 GLN 132 HG3 0.00 -0.03 0.05 -0.04 2.39 2.37 1d2fA1 GLN 132 HE21 0.00 -0.03 0.04 -0.04 6.97 6.95 1d2fA1 GLN 132 HE22 0.01 -0.06 0.05 -0.04 7.69 7.64 1d2fA1 ARG 133 H -0.00 0.39 -0.15 -0.55 8.46 8.14 1d2fA1 ARG 133 HA -0.00 0.03 0.80 -0.75 4.34 4.41 1d2fA1 ARG 133 HB2 -0.02 0.03 -0.14 -0.04 1.90 1.73 1d2fA1 ARG 133 HB3 -0.02 -0.12 -0.18 -0.04 1.80 1.44 1d2fA1 ARG 133 HG2 -0.01 -0.06 -0.19 -0.04 1.67 1.37 1d2fA1 ARG 133 HG3 -0.00 0.04 0.03 -0.04 1.67 1.69 1d2fA1 ARG 133 HD2 -0.02 -0.08 -0.26 -0.04 3.22 2.82 1d2fA1 ARG 133 HD3 0.00 -0.00 -0.33 -0.04 3.22 2.85 1d2fA1 THR 134 H -0.00 0.89 0.07 -0.55 8.28 8.69 1d2fA1 THR 134 HA 0.01 0.09 0.87 -0.75 4.39 4.61 1d2fA1 THR 134 HB -0.00 0.04 -0.13 -0.04 4.32 4.18 1d2fA1 THR 134 HG23 0.01 -0.03 -0.22 -0.04 1.22 0.95 1d2fA1 VAL 135 H 0.02 0.14 0.12 -0.55 8.24 7.97 1d2fA1 VAL 135 HA -0.05 0.21 0.77 -0.75 4.13 4.30 1d2fA1 VAL 135 HB -0.07 -0.01 -0.00 -0.04 2.12 1.99 1d2fA1 VAL 135 HG13 0.10 0.00 0.10 -0.04 0.97 1.13 1d2fA1 VAL 135 HG23 -0.11 -0.01 -0.23 -0.04 0.95 0.56 1d2fA1 MET 136 H -0.05 0.79 0.25 -0.55 8.47 8.91 1d2fA1 MET 136 HA -0.01 0.18 0.81 -0.75 4.52 4.75 1d2fA1 MET 136 HB2 -0.05 -0.05 -0.04 -0.04 2.15 1.97 1d2fA1 MET 136 HB3 -0.03 0.02 -0.04 -0.04 2.03 1.94 1d2fA1 MET 136 HG2 -0.01 0.03 -0.19 -0.04 2.63 2.42 1d2fA1 MET 136 HG3 -0.02 0.00 -0.31 -0.04 2.56 2.19 1d2fA1 MET 136 HE3 -0.02 0.04 -0.05 -0.04 2.10 2.04 1d2fA1 PRO 137 HA -0.03 0.28 0.76 -0.51 4.44 4.94 1d2fA1 PRO 137 HB2 0.07 -0.06 -0.08 -0.04 2.28 2.16 1d2fA1 PRO 137 HB3 0.06 -0.01 -0.04 -0.04 2.02 2.00 1d2fA1 PRO 137 HG2 0.05 0.00 0.09 -0.04 2.03 2.14 1d2fA1 PRO 137 HG3 0.08 0.02 0.03 -0.04 2.03 2.12 1d2fA1 PRO 137 HD2 0.02 0.11 0.22 -0.04 3.68 4.00 1d2fA1 PRO 137 HD3 0.03 0.27 -0.05 -0.04 3.65 3.87 1d2fA1 VAL 138 H -0.03 0.54 0.27 -0.55 8.24 8.47 1d2fA1 VAL 138 HA 0.03 0.15 0.80 -0.75 4.13 4.35 1d2fA1 VAL 138 HB -0.20 -0.04 0.08 -0.04 2.12 1.92 1d2fA1 VAL 138 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 1d2fA1 VAL 138 HG23 -0.07 0.03 -0.19 -0.04 0.95 0.68 1d2fA1 ALA 139 H 0.09 0.16 0.05 -0.55 8.40 8.16 1d2fA1 ALA 139 HA 0.15 0.04 0.61 -0.75 4.34 4.39 1d2fA1 ALA 139 HB3 0.14 0.02 0.08 -0.04 1.41 1.61 1d2fA1 LEU 140 H 0.20 0.68 0.41 -0.55 8.37 9.11 1d2fA1 LEU 140 HA 0.29 0.06 0.71 -0.75 4.35 4.66 1d2fA1 LEU 140 HB2 0.20 0.07 0.08 -0.04 1.64 1.96 1d2fA1 LEU 140 HB3 0.37 -0.08 -0.01 -0.04 1.64 1.88 1d2fA1 LEU 140 HG 0.21 0.05 -0.06 -0.04 1.64 1.81 1d2fA1 LEU 140 HD13 -0.16 -0.01 -0.15 -0.04 0.93 0.57 1d2fA1 LEU 140 HD23 0.30 -0.02 -0.15 -0.04 0.89 0.97 1d2fA1 GLU 141 H 0.32 0.60 0.37 -0.55 8.60 9.35 1d2fA1 GLU 141 HA 0.22 0.20 1.02 -0.75 4.29 4.98 1d2fA1 GLU 141 HB2 0.20 -0.05 0.12 -0.04 2.09 2.32 1d2fA1 GLU 141 HB3 0.11 0.06 -0.07 -0.04 1.99 2.05 1d2fA1 GLU 141 HG2 0.12 0.05 -0.05 -0.04 2.34 2.42 1d2fA1 GLU 141 HG3 0.17 0.05 -0.35 -0.04 2.34 2.17 1d2fA1 LYS 142 H -0.11 0.21 0.16 -0.55 8.42 8.12 1d2fA1 LYS 142 HA -0.78 0.17 0.82 -0.75 4.32 3.78 1d2fA1 LYS 142 HB2 -1.98 -0.05 0.03 -0.04 1.87 -0.17 1d2fA1 LYS 142 HB3 -0.47 -0.01 0.10 -0.04 1.79 1.36 1d2fA1 LYS 142 HG2 -0.55 0.18 -0.15 -0.04 1.46 0.90 1d2fA1 LYS 142 HG3 -1.59 -0.04 -0.05 -0.04 1.46 -0.27 1d2fA1 LYS 142 HD2 -0.24 -0.04 -0.02 -0.04 1.69 1.35 1d2fA1 LYS 142 HD3 -0.24 -0.05 -0.04 -0.04 1.68 1.31 1d2fA1 LYS 142 HE2 -0.15 0.03 -0.06 -0.04 2.99 2.77 1d2fA1 LYS 142 HE3 -0.20 0.09 0.01 -0.04 2.99 2.85 1d2fA1 GLN 143 H -0.18 0.64 0.14 -0.55 8.47 8.53 1d2fA1 GLN 143 HA -0.07 0.17 0.65 -0.75 4.36 4.34 1d2fA1 GLN 143 HB2 -0.01 -0.15 0.12 -0.04 2.15 2.07 1d2fA1 GLN 143 HB3 0.01 0.03 -0.28 -0.04 2.02 1.74 1d2fA1 GLN 143 HG2 0.36 0.12 -0.15 -0.04 2.40 2.69 1d2fA1 GLN 143 HG3 0.17 -0.07 -0.28 -0.04 2.39 2.17 1d2fA1 GLN 143 HE21 -0.34 -0.02 -0.06 -0.04 6.97 6.51 1d2fA1 GLN 143 HE22 -0.25 -0.03 -0.05 -0.04 7.69 7.31 1d2fA1 ALA 144 H -0.02 0.07 0.08 -0.55 8.40 7.98 1d2fA1 ALA 144 HA -0.02 0.05 0.37 -0.75 4.34 3.98 1d2fA1 ALA 144 HB3 0.00 -0.04 0.11 -0.04 1.41 1.45 1d2fA1 ASP 145 H 0.10 -0.08 -0.02 -0.55 8.40 7.86 1d2fA1 ASP 145 HA -0.04 0.29 1.14 -0.75 4.63 5.27 1d2fA1 ASP 145 HB2 0.06 -0.10 0.15 -0.04 2.71 2.77 1d2fA1 ASP 145 HB3 -0.00 0.00 0.11 -0.04 2.70 2.77 1d2fA1 GLY 146 H -0.01 -0.06 0.05 -0.55 8.43 7.87 1d2fA1 GLY 146 HA2 -0.17 0.33 0.87 -0.51 4.01 4.53 1d2fA1 GLY 146 HA3 -0.19 -0.09 0.42 -0.51 4.01 3.64 1d2fA1 TRP 147 H -0.05 0.08 0.19 -0.55 7.97 7.64 1d2fA1 TRP 147 HA -0.09 0.40 0.93 -0.75 4.62 5.10 1d2fA1 TRP 147 HB2 -0.31 -0.11 0.03 -0.04 3.23 2.80 1d2fA1 TRP 147 HB3 -0.13 -0.01 -0.04 -0.04 3.23 3.00 1d2fA1 TRP 147 HD1 -0.13 -0.06 0.04 -0.04 7.22 7.04 1d2fA1 TRP 147 HE1 0.14 0.13 0.04 -0.04 10.20 10.48 1d2fA1 TRP 147 HE3 0.06 -0.08 -0.42 -0.04 7.59 7.11 1d2fA1 TRP 147 HZ2 0.50 0.07 -0.04 -0.04 7.44 7.93 1d2fA1 TRP 147 HZ3 0.12 0.10 -0.08 -0.04 7.13 7.23 1d2fA1 TRP 147 HH2 0.14 0.06 -0.04 -0.04 7.19 7.31 1d2fA1 PHE 148 H 0.27 0.59 0.37 -0.55 8.34 9.02 1d2fA1 PHE 148 HA 0.06 0.11 0.81 -0.75 4.62 4.85 1d2fA1 PHE 148 HB2 0.07 0.03 -0.05 -0.04 3.15 3.16 1d2fA1 PHE 148 HB3 0.09 -0.02 0.00 -0.04 3.06 3.08 1d2fA1 PHE 148 HD2 0.02 0.03 -0.11 -0.04 7.28 7.18 1d2fA1 PHE 148 HE2 -0.02 -0.02 -0.12 -0.04 7.38 7.18 1d2fA1 PHE 148 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.19 1d2fA1 CYS 149 H 0.36 0.19 0.15 -0.55 8.50 8.65 1d2fA1 CYS 149 HA 0.31 0.23 0.93 -0.75 4.58 5.29 1d2fA1 CYS 149 HB2 0.58 0.03 -0.04 -0.04 2.97 3.50 1d2fA1 CYS 149 HB3 0.49 -0.05 0.08 -0.04 2.97 3.46 1d2fA1 ASP 150 H 0.19 0.29 0.11 -0.55 8.40 8.44 1d2fA1 ASP 150 HA 0.12 0.09 0.57 -0.75 4.63 4.66 1d2fA1 ASP 150 HB2 0.10 0.12 0.11 -0.04 2.71 3.01 1d2fA1 ASP 150 HB3 0.10 0.04 0.22 -0.04 2.70 3.02 1d2fA1 MET 151 H 0.11 0.25 0.22 -0.55 8.47 8.50 1d2fA1 MET 151 HA 0.10 0.08 0.35 -0.75 4.52 4.29 1d2fA1 MET 151 HB2 0.07 0.01 0.09 -0.04 2.15 2.29 1d2fA1 MET 151 HB3 0.07 0.06 0.03 -0.04 2.03 2.14 1d2fA1 MET 151 HG2 0.14 0.09 0.11 -0.04 2.63 2.93 1d2fA1 MET 151 HG3 0.10 0.01 0.03 -0.04 2.56 2.66 1d2fA1 MET 151 HE3 0.22 0.00 0.05 -0.04 2.10 2.33 1d2fA1 GLY 152 H 0.05 0.07 -0.21 -0.55 8.43 7.80 1d2fA1 GLY 152 HA2 0.03 0.17 0.50 -0.51 4.01 4.20 1d2fA1 GLY 152 HA3 0.03 0.08 0.26 -0.51 4.01 3.87 1d2fA1 LYS 153 H 0.05 0.05 -0.22 -0.55 8.42 7.74 1d2fA1 LYS 153 HA 0.02 0.11 0.40 -0.75 4.32 4.10 1d2fA1 LYS 153 HB2 0.06 -0.10 0.14 -0.04 1.87 1.94 1d2fA1 LYS 153 HB3 0.06 0.07 0.03 -0.04 1.79 1.91 1d2fA1 LYS 153 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 1d2fA1 LYS 153 HG3 0.06 0.01 0.04 -0.04 1.46 1.53 1d2fA1 LYS 153 HD2 0.02 -0.01 0.06 -0.04 1.69 1.72 1d2fA1 LYS 153 HD3 0.04 0.03 0.02 -0.04 1.68 1.72 1d2fA1 LYS 153 HE2 0.06 -0.04 0.03 -0.04 2.99 2.99 1d2fA1 LYS 153 HE3 0.03 -0.00 -0.23 -0.04 2.99 2.75 1d2fA1 LEU 154 H 0.05 0.40 -0.12 -0.55 8.37 8.16 1d2fA1 LEU 154 HA -0.02 0.07 0.31 -0.75 4.35 3.95 1d2fA1 LEU 154 HB2 0.07 -0.02 -0.02 -0.04 1.64 1.62 1d2fA1 LEU 154 HB3 0.05 0.02 0.04 -0.04 1.64 1.70 1d2fA1 LEU 154 HG -0.03 0.06 -0.36 -0.04 1.64 1.27 1d2fA1 LEU 154 HD13 -0.11 0.00 -0.08 -0.04 0.93 0.70 1d2fA1 LEU 154 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 1d2fA1 GLU 155 H -0.00 0.41 -0.33 -0.55 8.60 8.13 1d2fA1 GLU 155 HA -0.14 0.05 0.38 -0.75 4.29 3.83 1d2fA1 GLU 155 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.10 1d2fA1 GLU 155 HB3 -0.01 0.05 0.13 -0.04 1.99 2.13 1d2fA1 GLU 155 HG2 -0.07 0.03 -0.27 -0.04 2.34 1.98 1d2fA1 GLU 155 HG3 -0.24 0.03 -0.00 -0.04 2.34 2.08 1d2fA1 ALA 156 H -0.03 0.42 -0.28 -0.55 8.40 7.97 1d2fA1 ALA 156 HA -0.04 0.00 0.35 -0.75 4.34 3.91 1d2fA1 ALA 156 HB3 -0.01 0.03 0.11 -0.04 1.41 1.51 1d2fA1 VAL 157 H -0.05 0.32 -0.40 -0.55 8.24 7.56 1d2fA1 VAL 157 HA -0.04 0.05 0.50 -0.75 4.13 3.89 1d2fA1 VAL 157 HB -0.06 0.10 0.09 -0.04 2.12 2.21 1d2fA1 VAL 157 HG13 -0.05 -0.00 -0.22 -0.04 0.97 0.66 1d2fA1 VAL 157 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 1d2fA1 LEU 158 H -0.12 0.46 0.02 -0.55 8.37 8.18 1d2fA1 LEU 158 HA -0.09 0.05 0.38 -0.75 4.35 3.94 1d2fA1 LEU 158 HB2 -0.25 -0.04 0.04 -0.04 1.64 1.35 1d2fA1 LEU 158 HB3 -0.14 0.07 -0.09 -0.04 1.64 1.44 1d2fA1 LEU 158 HG -0.09 0.08 -0.07 -0.04 1.64 1.52 1d2fA1 LEU 158 HD13 -0.04 -0.05 -0.27 -0.04 0.93 0.53 1d2fA1 LEU 158 HD23 -0.07 -0.01 -0.16 -0.04 0.89 0.62 1d2fA1 ALA 159 H -0.23 0.47 -0.32 -0.55 8.40 7.78 1d2fA1 ALA 159 HA -0.05 0.09 0.42 -0.75 4.34 4.04 1d2fA1 ALA 159 HB3 -0.08 -0.03 0.03 -0.04 1.41 1.29 1d2fA1 LYS 160 H -0.05 0.24 -0.60 -0.55 8.42 7.45 1d2fA1 LYS 160 HA -0.00 -0.01 0.42 -0.75 4.32 3.97 1d2fA1 LYS 160 HB2 -0.02 0.12 0.11 -0.04 1.87 2.03 1d2fA1 LYS 160 HB3 -0.01 -0.18 0.03 -0.04 1.79 1.59 1d2fA1 LYS 160 HG2 -0.03 0.14 0.17 -0.04 1.46 1.70 1d2fA1 LYS 160 HG3 -0.02 -0.08 0.10 -0.04 1.46 1.41 1d2fA1 LYS 160 HD2 -0.00 -0.07 0.05 -0.04 1.69 1.62 1d2fA1 LYS 160 HD3 -0.01 0.01 0.03 -0.04 1.68 1.68 1d2fA1 LYS 160 HE2 -0.00 -0.07 0.01 -0.04 2.99 2.89 1d2fA1 LYS 160 HE3 -0.01 0.06 -0.00 -0.04 2.99 3.00 1d2fA1 PRO 161 HA 0.02 0.20 0.47 -0.51 4.44 4.62 1d2fA1 PRO 161 HB2 0.01 -0.05 0.09 -0.04 2.28 2.28 1d2fA1 PRO 161 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 1d2fA1 PRO 161 HG2 0.01 -0.04 0.12 -0.04 2.03 2.08 1d2fA1 PRO 161 HG3 0.02 0.10 0.15 -0.04 2.03 2.25 1d2fA1 PRO 161 HD2 0.01 -0.02 0.23 -0.04 3.68 3.86 1d2fA1 PRO 161 HD3 0.01 0.14 0.28 -0.04 3.65 4.04 1d2fA1 GLU 162 H 0.00 0.04 -0.13 -0.55 8.60 7.96 1d2fA1 GLU 162 HA 0.00 0.15 0.48 -0.75 4.29 4.17 1d2fA1 GLU 162 HB2 0.00 -0.04 0.18 -0.04 2.09 2.19 1d2fA1 GLU 162 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 1d2fA1 GLU 162 HG2 -0.00 0.05 -0.17 -0.04 2.34 2.17 1d2fA1 GLU 162 HG3 0.00 0.01 -0.02 -0.04 2.34 2.29 1d2fA1 CYS 163 H -0.01 0.41 -0.58 -0.55 8.50 7.79 1d2fA1 CYS 163 HA -0.02 -0.07 0.72 -0.75 4.58 4.45 1d2fA1 CYS 163 HB2 -0.03 -0.09 0.04 -0.04 2.97 2.84 1d2fA1 CYS 163 HB3 -0.03 0.36 0.15 -0.04 2.97 3.41 1d2fA1 LYS 164 H -0.01 0.41 0.41 -0.55 8.42 8.67 1d2fA1 LYS 164 HA -0.01 0.42 1.21 -0.75 4.32 5.19 1d2fA1 LYS 164 HB2 0.02 -0.05 0.17 -0.04 1.87 1.97 1d2fA1 LYS 164 HB3 0.02 0.10 0.20 -0.04 1.79 2.07 1d2fA1 LYS 164 HG2 0.01 0.01 -0.26 -0.04 1.46 1.17 1d2fA1 LYS 164 HG3 0.02 -0.16 0.08 -0.04 1.46 1.36 1d2fA1 LYS 164 HD2 0.00 -0.06 0.12 -0.04 1.69 1.71 1d2fA1 LYS 164 HD3 -0.00 0.28 0.13 -0.04 1.68 2.05 1d2fA1 LYS 164 HE2 0.01 0.13 0.03 -0.04 2.99 3.12 1d2fA1 LYS 164 HE3 0.01 -0.15 0.03 -0.04 2.99 2.85 1d2fA1 ILE 165 H -0.02 0.31 0.37 -0.55 8.25 8.36 1d2fA1 ILE 165 HA -0.02 0.31 1.07 -0.75 4.18 4.79 1d2fA1 ILE 165 HB -0.00 -0.08 0.01 -0.04 1.89 1.78 1d2fA1 ILE 165 HG12 0.19 0.06 -0.15 -0.04 1.49 1.54 1d2fA1 ILE 165 HG13 0.08 -0.01 -0.45 -0.04 1.21 0.79 1d2fA1 ILE 165 HG23 0.05 -0.03 -0.22 -0.04 0.93 0.69 1d2fA1 ILE 165 HD13 0.14 -0.03 -0.23 -0.04 0.88 0.72 1d2fA1 MET 166 H -0.08 0.79 0.31 -0.55 8.47 8.95 1d2fA1 MET 166 HA -0.12 0.12 1.03 -0.75 4.52 4.79 1d2fA1 MET 166 HB2 -0.11 0.07 -0.10 -0.04 2.15 1.97 1d2fA1 MET 166 HB3 -0.17 -0.01 0.04 -0.04 2.03 1.86 1d2fA1 MET 166 HG2 -0.20 -0.10 -0.48 -0.04 2.63 1.81 1d2fA1 MET 166 HG3 -0.15 0.06 -0.18 -0.04 2.56 2.25 1d2fA1 MET 166 HE3 -0.29 -0.01 -0.16 -0.04 2.10 1.60 1d2fA1 LEU 167 H -0.16 0.76 0.20 -0.55 8.37 8.62 1d2fA1 LEU 167 HA -0.23 0.10 0.77 -0.75 4.35 4.24 1d2fA1 LEU 167 HB2 -0.26 0.05 0.02 -0.04 1.64 1.40 1d2fA1 LEU 167 HB3 -0.38 -0.06 0.17 -0.04 1.64 1.33 1d2fA1 LEU 167 HG -0.37 0.03 -0.07 -0.04 1.64 1.19 1d2fA1 LEU 167 HD13 -1.02 -0.02 -0.08 -0.04 0.93 -0.23 1d2fA1 LEU 167 HD23 -0.58 -0.00 -0.15 -0.04 0.89 0.11 1d2fA1 LEU 168 H -0.25 0.83 0.38 -0.55 8.37 8.79 1d2fA1 LEU 168 HA -0.05 0.09 0.84 -0.75 4.35 4.48 1d2fA1 LEU 168 HB2 -0.40 0.07 -0.09 -0.04 1.64 1.17 1d2fA1 LEU 168 HB3 -0.41 -0.04 0.13 -0.04 1.64 1.28 1d2fA1 LEU 168 HG -0.59 0.02 -0.13 -0.04 1.64 0.90 1d2fA1 LEU 168 HD13 -0.30 -0.03 -0.23 -0.04 0.93 0.33 1d2fA1 LEU 168 HD23 -0.72 0.00 -0.16 -0.04 0.89 -0.03 1d2fA1 CYS 169 H 0.15 0.20 0.18 -0.55 8.50 8.48 1d2fA1 CYS 169 HA 0.17 0.14 0.85 -0.75 4.58 4.99 1d2fA1 CYS 169 HB2 0.45 -0.00 0.16 -0.04 2.97 3.55 1d2fA1 CYS 169 HB3 0.21 -0.04 0.29 -0.04 2.97 3.39 1d2fA1 SER 170 H 0.16 0.57 0.10 -0.55 8.46 8.75 1d2fA1 SER 170 HA 0.44 0.01 0.62 -0.75 4.49 4.81 1d2fA1 SER 170 HB2 0.14 -0.01 -0.30 -0.04 3.95 3.73 1d2fA1 SER 170 HB3 0.21 -0.03 -0.06 -0.04 3.93 4.01 1d2fA1 PRO 171 HA 0.14 0.12 0.36 -0.51 4.44 4.54 1d2fA1 PRO 171 HB2 -0.08 -0.06 -0.26 -0.04 2.28 1.84 1d2fA1 PRO 171 HB3 -0.09 0.18 -0.18 -0.04 2.02 1.90 1d2fA1 PRO 171 HG2 -0.10 0.17 -0.27 -0.04 2.03 1.79 1d2fA1 PRO 171 HG3 0.13 0.04 -0.08 -0.04 2.03 2.08 1d2fA1 PRO 171 HD2 -0.02 -0.23 -0.12 -0.04 3.68 3.27 1d2fA1 PRO 171 HD3 -0.32 0.18 0.24 -0.04 3.65 3.71 1d2fA1 GLN 172 H -0.15 0.57 0.10 -0.55 8.47 8.45 1d2fA1 GLN 172 HA 0.03 0.11 0.55 -0.75 4.36 4.30 1d2fA1 GLN 172 HB2 -0.15 0.05 0.12 -0.04 2.15 2.13 1d2fA1 GLN 172 HB3 -0.33 -0.23 0.04 -0.04 2.02 1.46 1d2fA1 GLN 172 HG2 0.11 0.03 0.12 -0.04 2.40 2.61 1d2fA1 GLN 172 HG3 -0.00 -0.03 -0.02 -0.04 2.39 2.29 1d2fA1 GLN 172 HE21 -0.24 0.33 -0.10 -0.04 6.97 6.93 1d2fA1 GLN 172 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 1d2fA1 ASN 173 H -0.14 0.23 0.19 -0.55 8.53 8.27 1d2fA1 ASN 173 HA -0.40 0.13 0.70 -0.75 4.76 4.44 1d2fA1 ASN 173 HB2 -0.50 0.05 -0.09 -0.04 2.88 2.29 1d2fA1 ASN 173 HB3 -0.25 -0.06 0.11 -0.04 2.79 2.55 1d2fA1 ASN 173 HD21 -0.14 0.01 -0.07 -0.04 7.03 6.79 1d2fA1 ASN 173 HD22 -0.39 -0.05 -0.05 -0.04 7.74 7.21 1d2fA1 PRO 174 HA -0.43 0.03 0.30 -0.51 4.44 3.83 1d2fA1 PRO 174 HB2 -0.89 0.07 -0.06 -0.04 2.28 1.36 1d2fA1 PRO 174 HB3 -0.54 -0.02 -0.06 -0.04 2.02 1.37 1d2fA1 PRO 174 HG2 -2.46 0.08 -0.14 -0.04 2.03 -0.52 1d2fA1 PRO 174 HG3 -2.26 0.04 -0.10 -0.04 2.03 -0.33 1d2fA1 PRO 174 HD2 -0.71 0.26 0.10 -0.04 3.68 3.28 1d2fA1 PRO 174 HD3 -0.36 0.05 -0.10 -0.04 3.65 3.20 1d2fA1 THR 175 H -0.72 0.15 -0.22 -0.55 8.28 6.94 1d2fA1 THR 175 HA -0.49 0.17 0.37 -0.75 4.39 3.69 1d2fA1 THR 175 HB -1.93 0.04 0.07 -0.04 4.32 2.45 1d2fA1 THR 175 HG23 -1.34 0.03 -0.07 -0.04 1.22 -0.21 1d2fA1 GLY 176 H -0.35 0.42 -0.19 -0.55 8.43 7.76 1d2fA1 GLY 176 HA2 -0.21 0.05 0.23 -0.51 4.01 3.57 1d2fA1 GLY 176 HA3 -0.10 0.16 0.57 -0.51 4.01 4.14 1d2fA1 LYS 177 H -0.38 -0.02 -0.40 -0.55 8.42 7.07 1d2fA1 LYS 177 HA -0.26 0.06 0.37 -0.75 4.32 3.73 1d2fA1 LYS 177 HB2 -0.44 0.03 0.01 -0.04 1.87 1.42 1d2fA1 LYS 177 HB3 -0.75 -0.07 0.01 -0.04 1.79 0.94 1d2fA1 LYS 177 HG2 -0.77 0.01 -0.36 -0.04 1.46 0.30 1d2fA1 LYS 177 HG3 -0.47 0.07 0.01 -0.04 1.46 1.03 1d2fA1 LYS 177 HD2 -0.81 -0.02 -0.18 -0.04 1.69 0.65 1d2fA1 LYS 177 HD3 -2.44 -0.06 -0.16 -0.04 1.68 -1.02 1d2fA1 LYS 177 HE2 -0.48 0.58 -0.10 -0.04 2.99 2.96 1d2fA1 LYS 177 HE3 -0.53 -0.15 -0.07 -0.04 2.99 2.20 1d2fA1 VAL 178 H -0.24 0.22 0.16 -0.55 8.24 7.83 1d2fA1 VAL 178 HA -0.07 0.05 0.78 -0.75 4.13 4.14 1d2fA1 VAL 178 HB -0.08 -0.04 0.14 -0.04 2.12 2.10 1d2fA1 VAL 178 HG13 0.04 0.05 -0.27 -0.04 0.97 0.74 1d2fA1 VAL 178 HG23 -0.09 0.05 -0.17 -0.04 0.95 0.70 1d2fA1 TRP 179 H 0.07 0.10 -0.01 -0.55 7.97 7.58 1d2fA1 TRP 179 HA -0.01 -0.00 0.39 -0.75 4.62 4.24 1d2fA1 TRP 179 HB2 0.01 0.05 -0.04 -0.04 3.23 3.21 1d2fA1 TRP 179 HB3 0.02 -0.05 -0.03 -0.04 3.23 3.14 1d2fA1 TRP 179 HD1 0.02 -0.04 -0.00 -0.04 7.22 7.16 1d2fA1 TRP 179 HE1 -0.08 0.37 -0.01 -0.04 10.20 10.44 1d2fA1 TRP 179 HE3 0.01 -0.07 -0.02 -0.04 7.59 7.48 1d2fA1 TRP 179 HZ2 -0.46 0.03 -0.03 -0.04 7.44 6.93 1d2fA1 TRP 179 HZ3 -0.01 -0.05 -0.03 -0.04 7.13 6.99 1d2fA1 TRP 179 HH2 -0.55 0.02 -0.08 -0.04 7.19 6.53 1d2fA1 THR 180 H 0.22 0.01 0.22 -0.55 8.28 8.19 1d2fA1 THR 180 HA 0.07 0.34 0.69 -0.75 4.39 4.74 1d2fA1 THR 180 HB 0.07 0.07 0.16 -0.04 4.32 4.57 1d2fA1 THR 180 HG23 0.07 0.05 0.09 -0.04 1.22 1.40 1d2fA1 CYS 181 H 0.03 0.29 0.15 -0.55 8.50 8.42 1d2fA1 CYS 181 HA -0.01 0.11 0.25 -0.75 4.58 4.17 1d2fA1 CYS 181 HB2 -0.01 0.09 0.11 -0.04 2.97 3.12 1d2fA1 CYS 181 HB3 -0.00 -0.01 0.02 -0.04 2.97 2.94 1d2fA1 ASP 182 H 0.06 -0.10 -0.87 -0.55 8.40 6.94 1d2fA1 ASP 182 HA 0.02 0.22 0.64 -0.75 4.63 4.75 1d2fA1 ASP 182 HB2 0.08 -0.09 0.10 -0.04 2.71 2.75 1d2fA1 ASP 182 HB3 0.06 0.03 -0.03 -0.04 2.70 2.73 1d2fA1 GLU 183 H 0.13 0.08 0.08 -0.55 8.60 8.36 1d2fA1 GLU 183 HA 0.13 0.05 0.46 -0.75 4.29 4.18 1d2fA1 GLU 183 HB2 0.37 0.05 0.10 -0.04 2.09 2.58 1d2fA1 GLU 183 HB3 0.36 0.03 0.11 -0.04 1.99 2.45 1d2fA1 GLU 183 HG2 0.24 0.05 0.11 -0.04 2.34 2.69 1d2fA1 GLU 183 HG3 0.21 -0.09 0.21 -0.04 2.34 2.64 1d2fA1 LEU 184 H 0.06 0.45 -0.37 -0.55 8.37 7.96 1d2fA1 LEU 184 HA 0.06 0.05 0.41 -0.75 4.35 4.11 1d2fA1 LEU 184 HB2 -0.10 0.09 -0.15 -0.04 1.64 1.43 1d2fA1 LEU 184 HB3 -0.25 0.02 -0.04 -0.04 1.64 1.32 1d2fA1 LEU 184 HG 0.10 0.08 -0.30 -0.04 1.64 1.49 1d2fA1 LEU 184 HD13 -0.03 0.00 -0.18 -0.04 0.93 0.69 1d2fA1 LEU 184 HD23 0.12 -0.03 -0.17 -0.04 0.89 0.76 1d2fA1 GLU 185 H -0.02 0.29 -0.60 -0.55 8.60 7.72 1d2fA1 GLU 185 HA -0.14 0.17 0.60 -0.75 4.29 4.17 1d2fA1 GLU 185 HB2 -0.02 0.17 0.23 -0.04 2.09 2.43 1d2fA1 GLU 185 HB3 -0.05 -0.03 0.01 -0.04 1.99 1.88 1d2fA1 GLU 185 HG2 -0.07 0.29 0.11 -0.04 2.34 2.63 1d2fA1 GLU 185 HG3 -0.05 -0.06 0.10 -0.04 2.34 2.29 1d2fA1 ILE 186 H 0.02 0.37 0.05 -0.55 8.25 8.14 1d2fA1 ILE 186 HA 0.02 0.10 0.44 -0.75 4.18 3.99 1d2fA1 ILE 186 HB 0.07 -0.01 0.17 -0.04 1.89 2.08 1d2fA1 ILE 186 HG12 0.03 0.03 0.02 -0.04 1.49 1.53 1d2fA1 ILE 186 HG13 0.03 0.10 0.07 -0.04 1.21 1.37 1d2fA1 ILE 186 HG23 0.06 -0.00 -0.10 -0.04 0.93 0.84 1d2fA1 ILE 186 HD13 0.06 -0.03 -0.04 -0.04 0.88 0.84 1d2fA1 MET 187 H 0.06 0.51 -0.07 -0.55 8.47 8.41 1d2fA1 MET 187 HA 0.06 0.04 0.36 -0.75 4.52 4.23 1d2fA1 MET 187 HB2 0.12 0.06 0.06 -0.04 2.15 2.35 1d2fA1 MET 187 HB3 0.06 0.02 -0.09 -0.04 2.03 1.98 1d2fA1 MET 187 HG2 0.03 -0.03 -0.03 -0.04 2.63 2.56 1d2fA1 MET 187 HG3 0.03 0.06 0.08 -0.04 2.56 2.69 1d2fA1 MET 187 HE3 -0.68 -0.02 -0.15 -0.04 2.10 1.21 1d2fA1 ALA 188 H 0.07 0.26 -0.45 -0.55 8.40 7.73 1d2fA1 ALA 188 HA 0.36 0.00 0.33 -0.75 4.34 4.28 1d2fA1 ALA 188 HB3 -0.32 0.06 0.09 -0.04 1.41 1.21 1d2fA1 ASP 189 H 0.02 0.29 -0.59 -0.55 8.40 7.56 1d2fA1 ASP 189 HA 0.00 0.03 0.47 -0.75 4.63 4.38 1d2fA1 ASP 189 HB2 -0.01 0.33 0.20 -0.04 2.71 3.18 1d2fA1 ASP 189 HB3 0.02 0.03 0.13 -0.04 2.70 2.84 1d2fA1 LEU 190 H 0.06 0.61 0.07 -0.55 8.37 8.56 1d2fA1 LEU 190 HA 0.14 0.01 0.40 -0.75 4.35 4.14 1d2fA1 LEU 190 HB2 0.05 0.02 0.10 -0.04 1.64 1.77 1d2fA1 LEU 190 HB3 0.05 -0.00 -0.05 -0.04 1.64 1.60 1d2fA1 LEU 190 HG 0.06 0.13 0.04 -0.04 1.64 1.82 1d2fA1 LEU 190 HD13 0.04 -0.05 -0.08 -0.04 0.93 0.80 1d2fA1 LEU 190 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.91 1d2fA1 CYS 191 H 0.08 0.55 -0.27 -0.55 8.50 8.31 1d2fA1 CYS 191 HA 0.06 0.07 0.34 -0.75 4.58 4.30 1d2fA1 CYS 191 HB2 0.11 0.03 0.07 -0.04 2.97 3.14 1d2fA1 CYS 191 HB3 0.03 0.32 -0.02 -0.04 2.97 3.26 1d2fA1 GLU 192 H 0.05 0.41 -0.15 -0.55 8.60 8.36 1d2fA1 GLU 192 HA 0.01 0.02 0.44 -0.75 4.29 4.00 1d2fA1 GLU 192 HB2 0.02 0.08 0.16 -0.04 2.09 2.30 1d2fA1 GLU 192 HB3 0.00 0.05 0.16 -0.04 1.99 2.16 1d2fA1 GLU 192 HG2 -0.01 0.01 -0.14 -0.04 2.34 2.16 1d2fA1 GLU 192 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.25 1d2fA1 ARG 193 H 0.03 0.49 -0.18 -0.55 8.46 8.25 1d2fA1 ARG 193 HA -0.08 -0.04 0.36 -0.75 4.34 3.82 1d2fA1 ARG 193 HB2 -0.02 0.04 0.12 -0.04 1.90 2.01 1d2fA1 ARG 193 HB3 0.02 0.14 0.10 -0.04 1.80 2.02 1d2fA1 ARG 193 HG2 -0.41 0.04 -0.12 -0.04 1.67 1.13 1d2fA1 ARG 193 HG3 -0.12 -0.07 0.03 -0.04 1.67 1.47 1d2fA1 ARG 193 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 1d2fA1 ARG 193 HD3 -0.08 -0.06 -0.03 -0.04 3.22 3.00 1d2fA1 HIS 194 H 0.14 0.38 -0.31 -0.55 8.41 8.07 1d2fA1 HIS 194 HA -0.01 0.12 0.82 -0.75 4.63 4.81 1d2fA1 HIS 194 HB2 -0.01 -0.00 -0.05 -0.04 3.26 3.16 1d2fA1 HIS 194 HB3 -0.01 0.21 0.09 -0.04 3.20 3.44 1d2fA1 HIS 194 HD2 -0.00 0.07 0.01 -0.04 6.97 7.01 1d2fA1 HIS 194 HE1 0.00 -0.12 -0.05 -0.04 7.75 7.54 1d2fA1 GLY 195 H 0.00 0.33 -0.43 -0.55 8.43 7.79 1d2fA1 GLY 195 HA2 -0.02 -0.09 0.35 -0.51 4.01 3.74 1d2fA1 GLY 195 HA3 -0.01 -0.04 0.41 -0.51 4.01 3.86 1d2fA1 VAL 196 H -0.01 0.51 0.04 -0.55 8.24 8.23 1d2fA1 VAL 196 HA -0.04 0.36 0.88 -0.75 4.13 4.58 1d2fA1 VAL 196 HB -0.00 -0.16 -0.01 -0.04 2.12 1.90 1d2fA1 VAL 196 HG13 -0.05 -0.06 -0.51 -0.04 0.97 0.31 1d2fA1 VAL 196 HG23 0.00 0.06 -0.33 -0.04 0.95 0.65 1d2fA1 ARG 197 H -0.11 0.66 0.33 -0.55 8.46 8.78 1d2fA1 ARG 197 HA -0.20 0.13 0.76 -0.75 4.34 4.27 1d2fA1 ARG 197 HB2 -0.26 0.05 0.17 -0.04 1.90 1.81 1d2fA1 ARG 197 HB3 -0.93 -0.05 0.05 -0.04 1.80 0.82 1d2fA1 ARG 197 HG2 -0.44 -0.03 0.03 -0.04 1.67 1.19 1d2fA1 ARG 197 HG3 -0.40 0.15 0.09 -0.04 1.67 1.47 1d2fA1 ARG 197 HD2 -2.46 0.00 0.01 -0.04 3.22 0.73 1d2fA1 ARG 197 HD3 -1.87 -0.05 0.00 -0.04 3.22 1.27 1d2fA1 VAL 198 H -0.07 0.29 0.33 -0.55 8.24 8.24 1d2fA1 VAL 198 HA -0.16 0.27 1.19 -0.75 4.13 4.68 1d2fA1 VAL 198 HB -0.21 -0.05 0.15 -0.04 2.12 1.97 1d2fA1 VAL 198 HG13 -1.24 -0.02 -0.18 -0.04 0.97 -0.51 1d2fA1 VAL 198 HG23 -0.13 0.04 -0.12 -0.04 0.95 0.70 1d2fA1 ILE 199 H -0.17 0.70 0.36 -0.55 8.25 8.60 1d2fA1 ILE 199 HA 0.04 0.12 0.91 -0.75 4.18 4.50 1d2fA1 ILE 199 HB -0.12 -0.04 0.15 -0.04 1.89 1.84 1d2fA1 ILE 199 HG12 0.14 0.01 -0.16 -0.04 1.49 1.44 1d2fA1 ILE 199 HG13 0.22 0.04 -0.33 -0.04 1.21 1.09 1d2fA1 ILE 199 HG23 -0.12 -0.03 -0.20 -0.04 0.93 0.54 1d2fA1 ILE 199 HD13 -0.08 0.00 -0.17 -0.04 0.88 0.60 1d2fA1 SER 200 H -0.06 0.84 0.34 -0.55 8.46 9.03 1d2fA1 SER 200 HA -0.19 0.30 1.12 -0.75 4.49 4.97 1d2fA1 SER 200 HB2 -0.47 0.03 0.05 -0.04 3.95 3.52 1d2fA1 SER 200 HB3 0.07 -0.07 0.33 -0.04 3.93 4.22 1d2fA1 ASP 201 H -0.03 0.81 0.33 -0.55 8.40 8.97 1d2fA1 ASP 201 HA 0.02 0.10 0.79 -0.75 4.63 4.79 1d2fA1 ASP 201 HB2 0.04 0.03 0.01 -0.04 2.71 2.74 1d2fA1 ASP 201 HB3 0.16 0.03 0.22 -0.04 2.70 3.07 1d2fA1 GLU 202 H 0.04 0.61 0.30 -0.55 8.60 9.01 1d2fA1 GLU 202 HA 0.08 0.39 0.96 -0.75 4.29 4.97 1d2fA1 GLU 202 HB2 0.10 -0.06 0.11 -0.04 2.09 2.19 1d2fA1 GLU 202 HB3 0.04 0.04 0.26 -0.04 1.99 2.28 1d2fA1 GLU 202 HG2 0.23 0.17 -0.19 -0.04 2.34 2.50 1d2fA1 GLU 202 HG3 0.16 0.02 -0.22 -0.04 2.34 2.26 1d2fA1 ILE 203 H -0.01 0.16 -0.18 -0.55 8.25 7.68 1d2fA1 ILE 203 HA -0.07 0.02 0.48 -0.75 4.18 3.87 1d2fA1 ILE 203 HB -0.08 -0.00 0.08 -0.04 1.89 1.85 1d2fA1 ILE 203 HG12 -0.24 0.03 0.01 -0.04 1.49 1.25 1d2fA1 ILE 203 HG13 -0.07 -0.00 0.15 -0.04 1.21 1.24 1d2fA1 ILE 203 HG23 -0.26 0.03 -0.13 -0.04 0.93 0.52 1d2fA1 ILE 203 HD13 -0.07 -0.01 -0.05 -0.04 0.88 0.71 1d2fA1 HIS 204 H 0.00 0.18 -0.53 -0.55 8.41 7.52 1d2fA1 HIS 204 HA -0.07 0.16 0.85 -0.75 4.63 4.83 1d2fA1 HIS 204 HB2 -0.12 0.11 -0.13 -0.04 3.26 3.09 1d2fA1 HIS 204 HB3 -0.16 0.02 0.03 -0.04 3.20 3.05 1d2fA1 HIS 204 HD2 -0.21 -0.01 -0.01 -0.04 6.97 6.69 1d2fA1 HIS 204 HE1 -0.30 -0.04 -0.10 -0.04 7.75 7.27 1d2fA1 MET 205 H -0.13 0.49 -0.19 -0.55 8.47 8.09 1d2fA1 MET 205 HA -0.50 0.05 0.30 -0.75 4.52 3.61 1d2fA1 MET 205 HB2 -0.31 0.03 -0.01 -0.04 2.15 1.81 1d2fA1 MET 205 HB3 -0.52 0.04 0.17 -0.04 2.03 1.68 1d2fA1 MET 205 HG2 -0.09 0.27 0.17 -0.04 2.63 2.93 1d2fA1 MET 205 HG3 -0.00 -0.10 -0.06 -0.04 2.56 2.36 1d2fA1 MET 205 HE3 0.01 0.00 -0.03 -0.04 2.10 2.05 1d2fA1 ASP 206 H 0.03 0.01 -0.40 -0.55 8.40 7.49 1d2fA1 ASP 206 HA 0.03 0.23 0.60 -0.75 4.63 4.74 1d2fA1 ASP 206 HB2 0.14 -0.06 -0.01 -0.04 2.71 2.74 1d2fA1 ASP 206 HB3 0.21 0.06 0.08 -0.04 2.70 3.01 1d2fA1 MET 207 H -0.13 0.41 -0.20 -0.55 8.47 8.00 1d2fA1 MET 207 HA -0.49 0.24 0.77 -0.75 4.52 4.28 1d2fA1 MET 207 HB2 -0.20 -0.10 0.24 -0.04 2.15 2.05 1d2fA1 MET 207 HB3 -0.24 0.04 0.07 -0.04 2.03 1.85 1d2fA1 MET 207 HG2 0.04 -0.08 -0.04 -0.04 2.63 2.51 1d2fA1 MET 207 HG3 0.25 -0.05 -0.03 -0.04 2.56 2.69 1d2fA1 MET 207 HE3 0.41 0.01 -0.06 -0.04 2.10 2.43 1d2fA1 VAL 208 H -0.46 0.35 -0.19 -0.55 8.24 7.39 1d2fA1 VAL 208 HA -0.63 0.09 1.02 -0.75 4.13 3.86 1d2fA1 VAL 208 HB -0.21 0.04 0.11 -0.04 2.12 2.02 1d2fA1 VAL 208 HG13 -0.10 0.00 -0.11 -0.04 0.97 0.72 1d2fA1 VAL 208 HG23 -0.14 -0.03 -0.10 -0.04 0.95 0.63 1d2fA1 TRP 209 H -0.36 0.79 0.43 -0.55 7.97 8.29 1d2fA1 TRP 209 HA -0.01 0.14 0.88 -0.75 4.62 4.88 1d2fA1 TRP 209 HB2 -0.02 0.11 0.01 -0.04 3.23 3.29 1d2fA1 TRP 209 HB3 -0.00 -0.08 0.03 -0.04 3.23 3.13 1d2fA1 TRP 209 HD1 -0.00 0.26 -0.36 -0.04 7.22 7.07 1d2fA1 TRP 209 HE1 0.07 0.74 -0.17 -0.04 10.20 10.79 1d2fA1 TRP 209 HE3 0.01 0.10 -0.17 -0.04 7.59 7.48 1d2fA1 TRP 209 HZ2 0.16 -0.09 -0.34 -0.04 7.44 7.13 1d2fA1 TRP 209 HZ3 0.01 -0.07 0.00 -0.04 7.13 7.03 1d2fA1 TRP 209 HH2 0.07 -0.06 -0.07 -0.04 7.19 7.09 1d2fA1 GLY 210 H 0.06 0.23 0.23 -0.55 8.43 8.40 1d2fA1 GLY 210 HA2 0.08 0.07 0.43 -0.51 4.01 4.08 1d2fA1 GLY 210 HA3 0.04 -0.09 0.42 -0.51 4.01 3.86 1d2fA1 GLU 211 H 0.02 0.03 0.17 -0.55 8.60 8.28 1d2fA1 GLU 211 HA 0.03 0.17 0.51 -0.75 4.29 4.25 1d2fA1 GLU 211 HB2 0.02 -0.08 0.15 -0.04 2.09 2.13 1d2fA1 GLU 211 HB3 0.02 0.00 -0.02 -0.04 1.99 1.94 1d2fA1 GLU 211 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1d2fA1 GLU 211 HG3 0.02 0.06 0.04 -0.04 2.34 2.42 1d2fA1 GLN 212 H 0.01 -0.05 -0.01 -0.55 8.47 7.88 1d2fA1 GLN 212 HA 0.02 0.10 0.55 -0.75 4.36 4.28 1d2fA1 GLN 212 HB2 0.01 -0.09 0.12 -0.04 2.15 2.15 1d2fA1 GLN 212 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 1d2fA1 GLN 212 HG2 0.02 0.09 0.07 -0.04 2.40 2.54 1d2fA1 GLN 212 HG3 0.02 -0.15 0.04 -0.04 2.39 2.27 1d2fA1 GLN 212 HE21 0.01 0.20 -0.55 -0.04 6.97 6.58 1d2fA1 GLN 212 HE22 -0.01 -0.12 -0.05 -0.04 7.69 7.47 1d2fA1 PRO 213 HA -0.03 0.13 0.48 -0.51 4.44 4.51 1d2fA1 PRO 213 HB2 -0.05 0.11 -0.00 -0.04 2.28 2.29 1d2fA1 PRO 213 HB3 0.03 0.07 0.05 -0.04 2.02 2.13 1d2fA1 PRO 213 HG2 0.03 -0.03 -0.08 -0.04 2.03 1.91 1d2fA1 PRO 213 HG3 0.10 0.03 0.03 -0.04 2.03 2.14 1d2fA1 PRO 213 HD2 0.03 -0.08 0.23 -0.04 3.68 3.82 1d2fA1 PRO 213 HD3 0.04 0.35 0.28 -0.04 3.65 4.28 1d2fA1 HIS 214 H 0.01 0.18 0.12 -0.55 8.41 8.17 1d2fA1 HIS 214 HA 0.03 0.03 0.49 -0.75 4.63 4.42 1d2fA1 HIS 214 HB2 -0.02 0.01 0.06 -0.04 3.26 3.27 1d2fA1 HIS 214 HB3 0.02 0.09 0.15 -0.04 3.20 3.41 1d2fA1 HIS 214 HD2 0.09 -0.09 -0.21 -0.04 6.97 6.72 1d2fA1 HIS 214 HE1 0.08 -0.16 -0.16 -0.04 7.75 7.47 1d2fA1 ILE 215 H -0.35 0.13 0.05 -0.55 8.25 7.52 1d2fA1 ILE 215 HA -0.09 0.33 0.87 -0.75 4.18 4.54 1d2fA1 ILE 215 HB -0.10 -0.10 0.01 -0.04 1.89 1.67 1d2fA1 ILE 215 HG12 -0.04 -0.08 -0.06 -0.04 1.49 1.27 1d2fA1 ILE 215 HG13 -0.03 0.14 -0.20 -0.04 1.21 1.07 1d2fA1 ILE 215 HG23 -0.10 0.03 -0.19 -0.04 0.93 0.63 1d2fA1 ILE 215 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.75 1d2fA1 PRO 216 HA 0.23 0.02 0.39 -0.51 4.44 4.57 1d2fA1 PRO 216 HB2 0.18 -0.05 0.02 -0.04 2.28 2.39 1d2fA1 PRO 216 HB3 0.37 -0.03 0.04 -0.04 2.02 2.36 1d2fA1 PRO 216 HG2 0.21 0.08 0.01 -0.04 2.03 2.29 1d2fA1 PRO 216 HG3 0.18 0.03 -0.02 -0.04 2.03 2.18 1d2fA1 PRO 216 HD2 0.06 0.14 0.17 -0.04 3.68 4.01 1d2fA1 PRO 216 HD3 0.10 0.48 0.14 -0.04 3.65 4.33 1d2fA1 TRP 217 H 0.33 0.14 0.14 -0.55 7.97 8.03 1d2fA1 TRP 217 HA -0.14 0.14 0.29 -0.75 4.62 4.16 1d2fA1 TRP 217 HB2 -0.03 0.03 0.10 -0.04 3.23 3.29 1d2fA1 TRP 217 HB3 0.03 -0.03 0.03 -0.04 3.23 3.22 1d2fA1 TRP 217 HD1 -0.20 -0.03 -0.27 -0.04 7.22 6.69 1d2fA1 TRP 217 HE1 -0.17 0.03 -0.02 -0.04 10.20 10.00 1d2fA1 TRP 217 HE3 -0.16 -0.01 -0.05 -0.04 7.59 7.33 1d2fA1 TRP 217 HZ2 -0.11 0.09 -0.03 -0.04 7.44 7.34 1d2fA1 TRP 217 HZ3 -0.22 -0.07 -0.06 -0.04 7.13 6.73 1d2fA1 TRP 217 HH2 -0.13 -0.05 -0.21 -0.04 7.19 6.76 1d2fA1 SER 218 H 0.04 0.04 -0.52 -0.55 8.46 7.47 1d2fA1 SER 218 HA -1.06 0.06 0.32 -0.75 4.49 3.05 1d2fA1 SER 218 HB2 0.00 0.06 -0.03 -0.04 3.95 3.94 1d2fA1 SER 218 HB3 0.19 -0.07 -0.02 -0.04 3.93 3.99 1d2fA1 ASN 219 H -0.22 0.45 -0.36 -0.55 8.53 7.85 1d2fA1 ASN 219 HA -0.18 0.08 0.43 -0.75 4.76 4.33 1d2fA1 ASN 219 HB2 -0.18 0.10 -0.02 -0.04 2.88 2.74 1d2fA1 ASN 219 HB3 -0.14 -0.01 0.02 -0.04 2.79 2.62 1d2fA1 ASN 219 HD21 0.04 0.04 0.02 -0.04 7.03 7.09 1d2fA1 ASN 219 HD22 -0.03 0.10 0.01 -0.04 7.74 7.78 1d2fA1 VAL 220 H -0.72 0.24 -0.32 -0.55 8.24 6.89 1d2fA1 VAL 220 HA -0.40 0.22 0.87 -0.75 4.13 4.07 1d2fA1 VAL 220 HB -0.51 0.01 0.07 -0.04 2.12 1.65 1d2fA1 VAL 220 HG13 -0.33 -0.04 -0.29 -0.04 0.97 0.28 1d2fA1 VAL 220 HG23 -1.43 0.00 -0.13 -0.04 0.95 -0.65 1d2fA1 ALA 221 H -0.92 0.10 -0.19 -0.55 8.40 6.84 1d2fA1 ALA 221 HA -0.78 0.01 0.38 -0.75 4.34 3.20 1d2fA1 ALA 221 HB3 -2.00 0.02 -0.04 -0.04 1.41 -0.66 1d2fA1 ARG 222 H -0.12 0.25 0.14 -0.55 8.46 8.18 1d2fA1 ARG 222 HA -0.02 0.09 0.68 -0.75 4.34 4.34 1d2fA1 ARG 222 HB2 -0.00 0.02 0.00 -0.04 1.90 1.88 1d2fA1 ARG 222 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.74 1d2fA1 ARG 222 HG2 -0.11 0.01 -0.15 -0.04 1.67 1.38 1d2fA1 ARG 222 HG3 -0.21 0.09 -0.68 -0.04 1.67 0.83 1d2fA1 ARG 222 HD2 -0.05 0.04 -0.06 -0.04 3.22 3.12 1d2fA1 ARG 222 HD3 -0.06 -0.06 -0.05 -0.04 3.22 3.00 1d2fA1 GLY 223 H 0.11 0.10 0.09 -0.55 8.43 8.19 1d2fA1 GLY 223 HA2 0.09 -0.02 0.33 -0.51 4.01 3.90 1d2fA1 GLY 223 HA3 0.06 0.07 0.40 -0.51 4.01 4.04 1d2fA1 ASP 224 H -0.04 0.19 0.23 -0.55 8.40 8.24 1d2fA1 ASP 224 HA -0.08 0.20 0.87 -0.75 4.63 4.87 1d2fA1 ASP 224 HB2 -0.42 0.02 0.23 -0.04 2.71 2.50 1d2fA1 ASP 224 HB3 -0.91 0.02 0.05 -0.04 2.70 1.83 1d2fA1 TRP 225 H -0.31 0.22 0.29 -0.55 7.97 7.63 1d2fA1 TRP 225 HA -0.02 0.26 0.82 -0.75 4.62 4.93 1d2fA1 TRP 225 HB2 0.26 -0.04 0.08 -0.04 3.23 3.49 1d2fA1 TRP 225 HB3 0.21 0.13 -0.09 -0.04 3.23 3.43 1d2fA1 TRP 225 HD1 0.06 0.17 -0.82 -0.04 7.22 6.59 1d2fA1 TRP 225 HE1 0.05 0.02 -0.22 -0.04 10.20 10.01 1d2fA1 TRP 225 HE3 0.31 0.03 -0.43 -0.04 7.59 7.46 1d2fA1 TRP 225 HZ2 0.05 0.02 -0.10 -0.04 7.44 7.37 1d2fA1 TRP 225 HZ3 0.16 -0.10 -0.15 -0.04 7.13 7.00 1d2fA1 TRP 225 HH2 0.05 -0.04 -0.09 -0.04 7.19 7.08 1d2fA1 ALA 226 H 0.40 0.55 0.39 -0.55 8.40 9.19 1d2fA1 ALA 226 HA -0.07 0.39 1.01 -0.75 4.34 4.91 1d2fA1 ALA 226 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.34 1d2fA1 LEU 227 H 0.10 0.61 0.35 -0.55 8.37 8.88 1d2fA1 LEU 227 HA 0.20 0.21 1.00 -0.75 4.35 5.00 1d2fA1 LEU 227 HB2 0.63 0.00 -0.01 -0.04 1.64 2.23 1d2fA1 LEU 227 HB3 0.31 -0.07 0.20 -0.04 1.64 2.04 1d2fA1 LEU 227 HG 0.29 0.07 0.09 -0.04 1.64 2.04 1d2fA1 LEU 227 HD13 0.38 -0.02 -0.01 -0.04 0.93 1.24 1d2fA1 LEU 227 HD23 0.25 0.01 -0.29 -0.04 0.89 0.83 1d2fA1 LEU 228 H 0.03 0.81 0.37 -0.55 8.37 9.03 1d2fA1 LEU 228 HA -0.10 0.23 1.17 -0.75 4.35 4.89 1d2fA1 LEU 228 HB2 -0.05 -0.08 0.07 -0.04 1.64 1.54 1d2fA1 LEU 228 HB3 -0.11 0.00 0.00 -0.04 1.64 1.50 1d2fA1 LEU 228 HG -0.07 -0.05 -0.40 -0.04 1.64 1.08 1d2fA1 LEU 228 HD13 -0.14 0.02 -0.24 -0.04 0.93 0.52 1d2fA1 LEU 228 HD23 -0.20 0.05 -0.26 -0.04 0.89 0.43 1d2fA1 THR 229 H -0.30 0.73 0.38 -0.55 8.28 8.54 1d2fA1 THR 229 HA -0.10 0.05 0.72 -0.75 4.39 4.30 1d2fA1 THR 229 HB -0.27 0.02 -0.04 -0.04 4.32 3.99 1d2fA1 THR 229 HG23 -0.02 -0.03 -0.18 -0.04 1.22 0.96 1d2fA1 SER 230 H -0.03 0.44 0.26 -0.55 8.46 8.58 1d2fA1 SER 230 HA 0.20 0.11 0.45 -0.75 4.49 4.50 1d2fA1 SER 230 HB2 0.03 0.17 0.30 -0.04 3.95 4.40 1d2fA1 SER 230 HB3 0.01 -0.08 -0.18 -0.04 3.93 3.64 1d2fA1 GLY 231 H 0.67 0.28 0.10 -0.55 8.43 8.94 1d2fA1 GLY 231 HA2 0.24 0.22 0.83 -0.51 4.01 4.79 1d2fA1 GLY 231 HA3 -0.14 0.12 0.31 -0.51 4.01 3.80 1d2fA1 SER 232 H 0.14 0.09 -0.22 -0.55 8.46 7.93 1d2fA1 SER 232 HA 0.07 0.00 0.18 -0.75 4.49 3.99 1d2fA1 SER 232 HB2 0.07 -0.01 -0.09 -0.04 3.95 3.88 1d2fA1 SER 232 HB3 0.10 0.17 -0.03 -0.04 3.93 4.12 1d2fA1 LYS 233 H 0.05 0.12 -0.23 -0.55 8.42 7.80 1d2fA1 LYS 233 HA 0.12 0.15 0.60 -0.75 4.32 4.44 1d2fA1 LYS 233 HB2 -0.13 -0.07 0.07 -0.04 1.87 1.70 1d2fA1 LYS 233 HB3 -0.09 0.12 -0.02 -0.04 1.79 1.76 1d2fA1 LYS 233 HG2 -0.47 -0.05 -0.07 -0.04 1.46 0.84 1d2fA1 LYS 233 HG3 0.04 0.07 0.01 -0.04 1.46 1.54 1d2fA1 LYS 233 HD2 0.14 0.07 0.00 -0.04 1.69 1.86 1d2fA1 LYS 233 HD3 -0.00 -0.14 -0.12 -0.04 1.68 1.37 1d2fA1 LYS 233 HE2 0.08 0.20 -0.01 -0.04 2.99 3.23 1d2fA1 LYS 233 HE3 0.06 -0.06 -0.15 -0.04 2.99 2.80 1d2fA1 SER 234 H 0.13 0.01 -0.18 -0.55 8.46 7.88 1d2fA1 SER 234 HA 0.10 0.13 0.39 -0.75 4.49 4.36 1d2fA1 SER 234 HB2 0.25 -0.03 0.10 -0.04 3.95 4.22 1d2fA1 SER 234 HB3 -0.17 0.07 -0.04 -0.04 3.93 3.74 1d2fA1 PHE 235 H 0.35 0.50 -0.06 -0.55 8.34 8.58 1d2fA1 PHE 235 HA 0.45 0.26 0.90 -0.75 4.62 5.48 1d2fA1 PHE 235 HB2 -0.11 0.02 -0.02 -0.04 3.15 3.00 1d2fA1 PHE 235 HB3 -0.20 -0.09 0.12 -0.04 3.06 2.84 1d2fA1 PHE 235 HD2 -0.15 -0.02 0.05 -0.04 7.28 7.12 1d2fA1 PHE 235 HE2 0.06 0.00 0.00 -0.04 7.38 7.40 1d2fA1 PHE 235 HZ -0.00 0.08 -0.14 -0.04 7.32 7.22 1d2fA1 ASN 236 H 0.20 0.13 -0.48 -0.55 8.53 7.83 1d2fA1 ASN 236 HA 0.13 0.11 0.40 -0.75 4.76 4.64 1d2fA1 ASN 236 HB2 0.21 -0.00 -0.27 -0.04 2.88 2.78 1d2fA1 ASN 236 HB3 0.18 0.16 0.08 -0.04 2.79 3.17 1d2fA1 ASN 236 HD21 0.03 0.23 -0.02 -0.04 7.03 7.23 1d2fA1 ASN 236 HD22 0.12 0.43 0.01 -0.04 7.74 8.26 1d2fA1 ILE 237 H 0.09 0.15 0.02 -0.55 8.25 7.96 1d2fA1 ILE 237 HA 0.02 0.26 0.85 -0.75 4.18 4.56 1d2fA1 ILE 237 HB -0.02 -0.02 0.12 -0.04 1.89 1.93 1d2fA1 ILE 237 HG12 0.01 0.01 -0.27 -0.04 1.49 1.20 1d2fA1 ILE 237 HG13 0.01 -0.08 -0.23 -0.04 1.21 0.87 1d2fA1 ILE 237 HG23 -0.05 0.05 -0.26 -0.04 0.93 0.63 1d2fA1 ILE 237 HD13 -0.27 -0.01 -0.17 -0.04 0.88 0.39 1d2fA1 PRO 238 HA 0.05 0.05 0.49 -0.51 4.44 4.53 1d2fA1 PRO 238 HB2 0.05 0.06 -0.01 -0.04 2.28 2.33 1d2fA1 PRO 238 HB3 0.06 -0.03 0.04 -0.04 2.02 2.05 1d2fA1 PRO 238 HG2 0.04 0.05 0.01 -0.04 2.03 2.09 1d2fA1 PRO 238 HG3 0.06 0.06 -0.00 -0.04 2.03 2.11 1d2fA1 PRO 238 HD2 0.06 0.28 -0.34 -0.04 3.68 3.64 1d2fA1 PRO 238 HD3 0.08 0.24 0.10 -0.04 3.65 4.03 1d2fA1 ALA 239 H 0.03 0.18 -0.28 -0.55 8.40 7.78 1d2fA1 ALA 239 HA 0.02 0.09 0.37 -0.75 4.34 4.06 1d2fA1 ALA 239 HB3 0.01 0.02 0.04 -0.04 1.41 1.45 1d2fA1 LEU 240 H 0.03 0.31 -0.76 -0.55 8.37 7.40 1d2fA1 LEU 240 HA 0.01 0.12 0.76 -0.75 4.35 4.49 1d2fA1 LEU 240 HB2 0.02 0.20 0.09 -0.04 1.64 1.91 1d2fA1 LEU 240 HB3 0.04 0.01 0.01 -0.04 1.64 1.66 1d2fA1 LEU 240 HG -0.00 -0.08 -0.10 -0.04 1.64 1.42 1d2fA1 LEU 240 HD13 -0.01 0.02 -0.15 -0.04 0.93 0.74 1d2fA1 LEU 240 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1d2fA1 THR 241 H 0.04 0.40 -0.01 -0.55 8.28 8.16 1d2fA1 THR 241 HA 0.03 0.03 0.45 -0.75 4.39 4.15 1d2fA1 THR 241 HB 0.02 0.00 0.27 -0.04 4.32 4.57 1d2fA1 THR 241 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 1d2fA1 GLY 242 H -0.01 0.52 0.29 -0.55 8.43 8.68 1d2fA1 GLY 242 HA2 -0.08 0.10 0.51 -0.51 4.01 4.03 1d2fA1 GLY 242 HA3 0.09 0.12 0.82 -0.51 4.01 4.53 1d2fA1 ALA 243 H -0.32 0.56 0.37 -0.55 8.40 8.47 1d2fA1 ALA 243 HA 0.00 -0.04 0.58 -0.75 4.34 4.13 1d2fA1 ALA 243 HB3 -0.12 0.03 -0.21 -0.04 1.41 1.07 1d2fA1 TYR 244 H -0.29 0.68 0.37 -0.55 8.29 8.50 1d2fA1 TYR 244 HA -0.11 0.20 0.80 -0.75 4.56 4.70 1d2fA1 TYR 244 HB2 0.06 0.11 0.16 -0.04 3.06 3.35 1d2fA1 TYR 244 HB3 0.23 0.00 -0.11 -0.04 2.98 3.06 1d2fA1 TYR 244 HD2 0.03 0.00 -0.24 -0.04 7.15 6.91 1d2fA1 TYR 244 HE2 0.34 -0.03 -0.18 -0.04 6.85 6.94 1d2fA1 GLY 245 H 0.07 0.58 0.38 -0.55 8.43 8.91 1d2fA1 GLY 245 HA2 -0.03 0.06 0.65 -0.51 4.01 4.18 1d2fA1 GLY 245 HA3 -0.12 0.03 0.42 -0.51 4.01 3.83 1d2fA1 ILE 246 H -0.01 0.61 0.37 -0.55 8.25 8.67 1d2fA1 ILE 246 HA -0.08 0.35 0.95 -0.75 4.18 4.65 1d2fA1 ILE 246 HB 0.11 -0.11 0.16 -0.04 1.89 2.01 1d2fA1 ILE 246 HG12 -0.01 0.08 -0.22 -0.04 1.49 1.29 1d2fA1 ILE 246 HG13 0.02 -0.07 -0.23 -0.04 1.21 0.89 1d2fA1 ILE 246 HG23 -0.18 0.01 -0.21 -0.04 0.93 0.50 1d2fA1 ILE 246 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 1d2fA1 ILE 247 H -0.18 0.53 0.18 -0.55 8.25 8.23 1d2fA1 ILE 247 HA -0.29 0.23 1.08 -0.75 4.18 4.44 1d2fA1 ILE 247 HB -0.15 -0.01 0.05 -0.04 1.89 1.74 1d2fA1 ILE 247 HG12 -0.31 0.03 -0.17 -0.04 1.49 0.99 1d2fA1 ILE 247 HG13 -0.33 -0.07 -0.33 -0.04 1.21 0.43 1d2fA1 ILE 247 HG23 -0.08 0.02 -0.34 -0.04 0.93 0.48 1d2fA1 ILE 247 HD13 -0.64 0.01 -0.13 -0.04 0.88 0.08 1d2fA1 GLU 248 H -0.62 0.77 0.32 -0.55 8.60 8.52 1d2fA1 GLU 248 HA -0.29 0.09 0.98 -0.75 4.29 4.31 1d2fA1 GLU 248 HB2 -1.78 -0.03 -0.06 -0.04 2.09 0.18 1d2fA1 GLU 248 HB3 -1.10 0.05 0.13 -0.04 1.99 1.03 1d2fA1 GLU 248 HG2 0.37 0.04 -0.05 -0.04 2.34 2.66 1d2fA1 GLU 248 HG3 0.02 0.07 -0.03 -0.04 2.34 2.36 1d2fA1 ASN 249 H -0.07 0.10 0.15 -0.55 8.53 8.17 1d2fA1 ASN 249 HA 0.01 -0.03 0.45 -0.75 4.76 4.44 1d2fA1 ASN 249 HB2 0.01 0.14 -0.06 -0.04 2.88 2.92 1d2fA1 ASN 249 HB3 0.03 0.24 0.63 -0.04 2.79 3.65 1d2fA1 ASN 249 HD21 0.03 0.04 -0.00 -0.04 7.03 7.05 1d2fA1 ASN 249 HD22 0.03 0.02 0.05 -0.04 7.74 7.79 1d2fA1 SER 250 H 0.02 0.18 0.16 -0.55 8.46 8.27 1d2fA1 SER 250 HA 0.03 0.09 0.36 -0.75 4.49 4.22 1d2fA1 SER 250 HB2 0.03 -0.02 0.10 -0.04 3.95 4.01 1d2fA1 SER 250 HB3 0.03 0.08 -0.01 -0.04 3.93 3.98 1d2fA1 SER 251 H 0.04 0.02 -0.57 -0.55 8.46 7.41 1d2fA1 SER 251 HA 0.05 0.04 0.43 -0.75 4.49 4.25 1d2fA1 SER 251 HB2 0.06 0.00 0.13 -0.04 3.95 4.10 1d2fA1 SER 251 HB3 0.07 0.07 0.01 -0.04 3.93 4.03 1d2fA1 SER 252 H 0.11 0.34 0.15 -0.55 8.46 8.52 1d2fA1 SER 252 HA 0.14 0.05 0.37 -0.75 4.49 4.30 1d2fA1 SER 252 HB2 0.23 0.13 -0.00 -0.04 3.95 4.27 1d2fA1 SER 252 HB3 0.29 -0.04 -0.09 -0.04 3.93 4.06 1d2fA1 ARG 253 H 0.05 0.24 -0.63 -0.55 8.46 7.56 1d2fA1 ARG 253 HA 0.03 0.02 0.29 -0.75 4.34 3.93 1d2fA1 ARG 253 HB2 -0.00 0.09 -0.15 -0.04 1.90 1.80 1d2fA1 ARG 253 HB3 0.05 0.02 -0.04 -0.04 1.80 1.78 1d2fA1 ARG 253 HG2 0.12 -0.05 -0.21 -0.04 1.67 1.48 1d2fA1 ARG 253 HG3 0.04 -0.02 -0.02 -0.04 1.67 1.63 1d2fA1 ARG 253 HD2 0.07 -0.05 -0.01 -0.04 3.22 3.19 1d2fA1 ARG 253 HD3 0.09 0.11 -0.03 -0.04 3.22 3.35 1d2fA1 ASP 254 H 0.06 0.68 -0.07 -0.55 8.40 8.53 1d2fA1 ASP 254 HA 0.08 -0.02 0.46 -0.75 4.63 4.39 1d2fA1 ASP 254 HB2 0.05 0.13 0.20 -0.04 2.71 3.04 1d2fA1 ASP 254 HB3 0.04 -0.07 0.04 -0.04 2.70 2.67 1d2fA1 ALA 255 H 0.06 0.72 -0.09 -0.55 8.40 8.53 1d2fA1 ALA 255 HA 0.02 -0.02 0.38 -0.75 4.34 3.96 1d2fA1 ALA 255 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1d2fA1 TYR 256 H 0.10 0.61 -0.22 -0.55 8.29 8.23 1d2fA1 TYR 256 HA -0.11 0.03 0.36 -0.75 4.56 4.09 1d2fA1 TYR 256 HB2 -0.19 0.01 0.03 -0.04 3.06 2.87 1d2fA1 TYR 256 HB3 -0.08 0.16 0.15 -0.04 2.98 3.16 1d2fA1 TYR 256 HD2 -0.13 0.04 -0.09 -0.04 7.15 6.93 1d2fA1 TYR 256 HE2 -0.13 -0.00 -0.06 -0.04 6.85 6.62 1d2fA1 LEU 257 H 0.10 0.58 -0.13 -0.55 8.37 8.37 1d2fA1 LEU 257 HA -0.20 -0.01 0.46 -0.75 4.35 3.85 1d2fA1 LEU 257 HB2 0.09 0.14 0.21 -0.04 1.64 2.04 1d2fA1 LEU 257 HB3 0.11 -0.09 0.04 -0.04 1.64 1.66 1d2fA1 LEU 257 HG 0.27 0.18 0.07 -0.04 1.64 2.12 1d2fA1 LEU 257 HD13 0.25 -0.01 -0.02 -0.04 0.93 1.10 1d2fA1 LEU 257 HD23 0.31 -0.03 0.05 -0.04 0.89 1.18 1d2fA1 SER 258 H -0.02 0.70 -0.06 -0.55 8.46 8.54 1d2fA1 SER 258 HA -0.02 -0.03 0.53 -0.75 4.49 4.22 1d2fA1 SER 258 HB2 -0.01 -0.05 0.13 -0.04 3.95 3.98 1d2fA1 SER 258 HB3 0.00 0.04 0.11 -0.04 3.93 4.04 1d2fA1 ALA 259 H -0.12 0.42 -0.43 -0.55 8.40 7.73 1d2fA1 ALA 259 HA -0.05 0.00 0.64 -0.75 4.34 4.17 1d2fA1 ALA 259 HB3 -0.10 0.07 0.08 -0.04 1.41 1.42 1d2fA1 LEU 260 H -0.28 0.49 -0.04 -0.55 8.37 8.00 1d2fA1 LEU 260 HA -0.08 0.04 0.36 -0.75 4.35 3.92 1d2fA1 LEU 260 HB2 -0.64 0.06 0.07 -0.04 1.64 1.08 1d2fA1 LEU 260 HB3 -0.28 0.07 0.20 -0.04 1.64 1.59 1d2fA1 LEU 260 HG -0.05 -0.12 -0.52 -0.04 1.64 0.91 1d2fA1 LEU 260 HD13 -0.09 0.01 -0.10 -0.04 0.93 0.71 1d2fA1 LEU 260 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.76 1d2fA1 LYS 261 H -0.06 0.65 -0.01 -0.55 8.42 8.45 1d2fA1 LYS 261 HA -0.01 -0.12 0.69 -0.75 4.32 4.13 1d2fA1 LYS 261 HB2 0.06 -0.05 0.07 -0.04 1.87 1.91 1d2fA1 LYS 261 HB3 0.01 0.12 0.16 -0.04 1.79 2.04 1d2fA1 LYS 261 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.36 1d2fA1 LYS 261 HG3 0.02 -0.02 -0.02 -0.04 1.46 1.40 1d2fA1 LYS 261 HD2 -0.01 0.10 -0.58 -0.04 1.69 1.16 1d2fA1 LYS 261 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.51 1d2fA1 LYS 261 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1d2fA1 LYS 261 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1d2fA1 GLY 262 H -0.03 0.22 -0.03 -0.55 8.43 8.05 1d2fA1 GLY 262 HA2 -0.02 0.06 0.49 -0.51 4.01 4.03 1d2fA1 GLY 262 HA3 -0.02 0.08 0.41 -0.51 4.01 3.96 1d2fA1 ARG 263 H -0.03 0.32 0.19 -0.55 8.46 8.39 1d2fA1 ARG 263 HA -0.01 0.06 0.44 -0.75 4.34 4.07 1d2fA1 ARG 263 HB2 -0.02 -0.03 0.18 -0.04 1.90 1.99 1d2fA1 ARG 263 HB3 -0.02 0.09 0.21 -0.04 1.80 2.05 1d2fA1 ARG 263 HG2 -0.00 0.02 -0.09 -0.04 1.67 1.56 1d2fA1 ARG 263 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 1d2fA1 ARG 263 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1d2fA1 ARG 263 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.16 1d2fA1 ASP 264 H -0.02 0.52 -0.09 -0.55 8.40 8.26 1d2fA1 ASP 264 HA -0.01 0.21 0.85 -0.75 4.63 4.94 1d2fA1 ASP 264 HB2 -0.00 0.05 0.05 -0.04 2.71 2.77 1d2fA1 ASP 264 HB3 -0.03 -0.05 0.07 -0.04 2.70 2.65 1d2fA1 GLY 265 H -0.03 0.15 -0.55 -0.55 8.43 7.46 1d2fA1 GLY 265 HA2 -0.02 0.13 0.37 -0.51 4.01 3.98 1d2fA1 GLY 265 HA3 -0.02 0.01 0.36 -0.51 4.01 3.85 1d2fA1 LEU 266 H -0.05 0.75 0.08 -0.55 8.37 8.61 1d2fA1 LEU 266 HA -0.03 0.23 0.91 -0.75 4.35 4.71 1d2fA1 LEU 266 HB2 -0.17 0.00 -0.01 -0.04 1.64 1.42 1d2fA1 LEU 266 HB3 -0.14 -0.11 0.12 -0.04 1.64 1.47 1d2fA1 LEU 266 HG -0.13 0.28 -0.34 -0.04 1.64 1.41 1d2fA1 LEU 266 HD13 -0.54 -0.04 -0.04 -0.04 0.93 0.27 1d2fA1 LEU 266 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.71 1d2fA1 SER 267 H 0.01 0.15 -0.07 -0.55 8.46 8.00 1d2fA1 SER 267 HA 0.11 0.06 0.29 -0.75 4.49 4.19 1d2fA1 SER 267 HB2 0.21 -0.05 0.05 -0.04 3.95 4.12 1d2fA1 SER 267 HB3 0.07 -0.05 0.02 -0.04 3.93 3.93 1d2fA1 SER 268 H 0.03 0.10 -0.31 -0.55 8.46 7.73 1d2fA1 SER 268 HA 0.05 0.14 0.61 -0.75 4.49 4.53 1d2fA1 SER 268 HB2 0.05 -0.05 0.06 -0.04 3.95 3.97 1d2fA1 SER 268 HB3 0.09 0.02 0.09 -0.04 3.93 4.09 1d2fA1 PRO 269 HA -0.11 0.14 0.52 -0.51 4.44 4.48 1d2fA1 PRO 269 HB2 -0.62 -0.01 -0.09 -0.04 2.28 1.51 1d2fA1 PRO 269 HB3 -1.47 0.03 -0.01 -0.04 2.02 0.54 1d2fA1 PRO 269 HG2 -0.17 -0.04 -0.28 -0.04 2.03 1.51 1d2fA1 PRO 269 HG3 -0.19 -0.09 -0.18 -0.04 2.03 1.53 1d2fA1 PRO 269 HD2 -0.01 0.28 0.26 -0.04 3.68 4.17 1d2fA1 PRO 269 HD3 0.03 0.34 0.38 -0.04 3.65 4.36 1d2fA1 SER 270 H 0.01 0.16 0.11 -0.55 8.46 8.19 1d2fA1 SER 270 HA -0.01 0.17 0.64 -0.75 4.49 4.54 1d2fA1 SER 270 HB2 -0.00 -0.04 0.13 -0.04 3.95 4.00 1d2fA1 SER 270 HB3 0.01 0.11 0.14 -0.04 3.93 4.16 1d2fA1 VAL 271 H 0.01 0.34 0.18 -0.55 8.24 8.21 1d2fA1 VAL 271 HA -0.07 0.03 0.30 -0.75 4.13 3.64 1d2fA1 VAL 271 HB 0.02 0.13 0.11 -0.04 2.12 2.34 1d2fA1 VAL 271 HG13 0.13 0.02 -0.09 -0.04 0.97 0.99 1d2fA1 VAL 271 HG23 -0.04 -0.00 0.01 -0.04 0.95 0.88 1d2fA1 LEU 272 H 0.02 0.12 -0.35 -0.55 8.37 7.62 1d2fA1 LEU 272 HA 0.01 0.09 0.48 -0.75 4.35 4.18 1d2fA1 LEU 272 HB2 0.01 0.05 0.04 -0.04 1.64 1.70 1d2fA1 LEU 272 HB3 0.01 0.01 0.02 -0.04 1.64 1.63 1d2fA1 LEU 272 HG 0.10 -0.03 -0.02 -0.04 1.64 1.65 1d2fA1 LEU 272 HD13 0.00 0.02 -0.02 -0.04 0.93 0.90 1d2fA1 LEU 272 HD23 0.09 0.01 -0.06 -0.04 0.89 0.89 1d2fA1 ALA 273 H -0.00 0.32 -0.18 -0.55 8.40 7.99 1d2fA1 ALA 273 HA 0.07 0.05 0.46 -0.75 4.34 4.17 1d2fA1 ALA 273 HB3 0.06 0.11 0.10 -0.04 1.41 1.64 1d2fA1 LEU 274 H -0.10 0.36 -0.22 -0.55 8.37 7.85 1d2fA1 LEU 274 HA -0.29 0.01 0.38 -0.75 4.35 3.69 1d2fA1 LEU 274 HB2 -0.15 0.19 0.12 -0.04 1.64 1.75 1d2fA1 LEU 274 HB3 -0.25 -0.08 0.00 -0.04 1.64 1.27 1d2fA1 LEU 274 HG -0.32 0.09 -0.06 -0.04 1.64 1.31 1d2fA1 LEU 274 HD13 -0.22 -0.02 -0.03 -0.04 0.93 0.61 1d2fA1 LEU 274 HD23 -1.23 -0.02 0.00 -0.04 0.89 -0.40 1d2fA1 THR 275 H -0.04 0.52 -0.12 -0.55 8.28 8.09 1d2fA1 THR 275 HA -0.02 -0.02 0.34 -0.75 4.39 3.94 1d2fA1 THR 275 HB -0.02 0.08 0.12 -0.04 4.32 4.46 1d2fA1 THR 275 HG23 -0.03 0.01 -0.22 -0.04 1.22 0.93 1d2fA1 ALA 276 H -0.02 0.60 -0.29 -0.55 8.40 8.15 1d2fA1 ALA 276 HA -0.14 0.01 0.38 -0.75 4.34 3.84 1d2fA1 ALA 276 HB3 -0.09 0.03 0.08 -0.04 1.41 1.39 1d2fA1 HIS 277 H 0.12 0.57 -0.17 -0.55 8.41 8.38 1d2fA1 HIS 277 HA -0.56 -0.04 0.43 -0.75 4.63 3.71 1d2fA1 HIS 277 HB2 0.08 0.17 0.17 -0.04 3.26 3.65 1d2fA1 HIS 277 HB3 -0.31 -0.04 -0.05 -0.04 3.20 2.76 1d2fA1 HIS 277 HD2 -0.17 0.03 -0.07 -0.04 6.97 6.71 1d2fA1 HIS 277 HE1 0.04 0.15 -0.09 -0.04 7.75 7.81 1d2fA1 ILE 278 H 0.04 0.65 -0.09 -0.55 8.25 8.30 1d2fA1 ILE 278 HA 0.03 0.00 0.34 -0.75 4.18 3.81 1d2fA1 ILE 278 HB 0.01 0.14 0.10 -0.04 1.89 2.10 1d2fA1 ILE 278 HG12 0.16 -0.03 -0.19 -0.04 1.49 1.39 1d2fA1 ILE 278 HG13 0.19 0.23 0.03 -0.04 1.21 1.63 1d2fA1 ILE 278 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 1d2fA1 ILE 278 HD13 0.08 -0.04 -0.14 -0.04 0.88 0.73 1d2fA1 ALA 279 H -0.11 0.57 -0.23 -0.55 8.40 8.09 1d2fA1 ALA 279 HA -0.05 0.04 0.37 -0.75 4.34 3.94 1d2fA1 ALA 279 HB3 -0.11 0.03 -0.01 -0.04 1.41 1.28 1d2fA1 ALA 280 H -0.39 0.45 -0.29 -0.55 8.40 7.63 1d2fA1 ALA 280 HA -0.51 -0.03 0.51 -0.75 4.34 3.56 1d2fA1 ALA 280 HB3 -1.49 0.02 0.11 -0.04 1.41 0.01 1d2fA1 TYR 281 H -0.30 0.76 0.04 -0.55 8.29 8.24 1d2fA1 TYR 281 HA -0.29 0.05 0.44 -0.75 4.56 4.01 1d2fA1 TYR 281 HB2 -0.02 0.05 0.04 -0.04 3.06 3.09 1d2fA1 TYR 281 HB3 0.26 0.10 0.03 -0.04 2.98 3.33 1d2fA1 TYR 281 HD2 -0.77 -0.02 -0.35 -0.04 7.15 5.96 1d2fA1 TYR 281 HE2 -0.47 -0.04 -0.11 -0.04 6.85 6.20 1d2fA1 GLN 282 H 0.10 0.33 -0.30 -0.55 8.47 8.06 1d2fA1 GLN 282 HA 0.21 0.18 0.80 -0.75 4.36 4.80 1d2fA1 GLN 282 HB2 0.05 0.09 0.09 -0.04 2.15 2.33 1d2fA1 GLN 282 HB3 0.03 -0.05 0.03 -0.04 2.02 2.00 1d2fA1 GLN 282 HG2 0.10 0.03 0.02 -0.04 2.40 2.50 1d2fA1 GLN 282 HG3 0.02 -0.08 -0.02 -0.04 2.39 2.28 1d2fA1 GLN 282 HE21 -0.16 0.01 -0.08 -0.04 6.97 6.70 1d2fA1 GLN 282 HE22 0.02 -0.05 -0.09 -0.04 7.69 7.52 1d2fA1 GLN 283 H 0.10 0.25 -0.12 -0.55 8.47 8.16 1d2fA1 GLN 283 HA 0.15 0.20 0.89 -0.75 4.36 4.85 1d2fA1 GLN 283 HB2 0.04 0.06 0.03 -0.04 2.15 2.24 1d2fA1 GLN 283 HB3 0.07 -0.06 0.16 -0.04 2.02 2.15 1d2fA1 GLN 283 HG2 0.06 0.08 -0.13 -0.04 2.40 2.37 1d2fA1 GLN 283 HG3 0.04 -0.10 -0.43 -0.04 2.39 1.86 1d2fA1 GLN 283 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 1d2fA1 GLN 283 HE22 0.00 -0.01 -0.07 -0.04 7.69 7.57 1d2fA1 GLY 284 H 0.20 0.43 0.11 -0.55 8.43 8.62 1d2fA1 GLY 284 HA2 0.30 -0.04 0.56 -0.51 4.01 4.32 1d2fA1 GLY 284 HA3 0.39 0.09 0.49 -0.51 4.01 4.46 1d2fA1 ALA 285 H 0.42 0.17 -0.31 -0.55 8.40 8.13 1d2fA1 ALA 285 HA 0.48 0.05 0.36 -0.75 4.34 4.48 1d2fA1 ALA 285 HB3 0.26 0.05 0.03 -0.04 1.41 1.71 1d2fA1 PRO 286 HA 0.13 0.08 0.43 -0.51 4.44 4.57 1d2fA1 PRO 286 HB2 0.18 0.01 0.03 -0.04 2.28 2.47 1d2fA1 PRO 286 HB3 0.12 0.04 0.09 -0.04 2.02 2.23 1d2fA1 PRO 286 HG2 0.14 0.08 0.07 -0.04 2.03 2.29 1d2fA1 PRO 286 HG3 0.13 0.05 0.06 -0.04 2.03 2.23 1d2fA1 PRO 286 HD2 0.24 0.33 -0.09 -0.04 3.68 4.12 1d2fA1 PRO 286 HD3 0.22 0.06 0.02 -0.04 3.65 3.92 1d2fA1 TRP 287 H 0.42 0.21 -0.27 -0.55 7.97 7.78 1d2fA1 TRP 287 HA 0.05 0.07 0.56 -0.75 4.62 4.55 1d2fA1 TRP 287 HB2 0.10 -0.05 0.15 -0.04 3.23 3.39 1d2fA1 TRP 287 HB3 0.18 0.12 0.19 -0.04 3.23 3.68 1d2fA1 TRP 287 HD1 0.01 -0.00 0.07 -0.04 7.22 7.26 1d2fA1 TRP 287 HE1 -0.03 0.09 -0.05 -0.04 10.20 10.16 1d2fA1 TRP 287 HE3 0.05 0.07 -0.12 -0.04 7.59 7.55 1d2fA1 TRP 287 HZ2 0.01 0.25 -0.08 -0.04 7.44 7.58 1d2fA1 TRP 287 HZ3 -0.31 0.12 0.05 -0.04 7.13 6.94 1d2fA1 TRP 287 HH2 0.03 0.07 -0.11 -0.04 7.19 7.14 1d2fA1 LEU 288 H 0.45 0.70 0.07 -0.55 8.37 9.04 1d2fA1 LEU 288 HA -0.17 0.02 0.45 -0.75 4.35 3.89 1d2fA1 LEU 288 HB2 0.26 -0.03 0.08 -0.04 1.64 1.91 1d2fA1 LEU 288 HB3 0.32 0.09 0.14 -0.04 1.64 2.16 1d2fA1 LEU 288 HG 0.09 0.04 -0.10 -0.04 1.64 1.64 1d2fA1 LEU 288 HD13 -0.17 -0.03 0.04 -0.04 0.93 0.73 1d2fA1 LEU 288 HD23 0.42 -0.01 -0.03 -0.04 0.89 1.23 1d2fA1 ASP 289 H 0.10 0.61 -0.15 -0.55 8.40 8.41 1d2fA1 ASP 289 HA 0.03 0.07 0.52 -0.75 4.63 4.51 1d2fA1 ASP 289 HB2 0.06 0.07 0.17 -0.04 2.71 2.97 1d2fA1 ASP 289 HB3 0.03 -0.03 0.01 -0.04 2.70 2.66 1d2fA1 ALA 290 H -0.08 0.40 -0.14 -0.55 8.40 8.04 1d2fA1 ALA 290 HA -0.07 0.02 0.46 -0.75 4.34 4.00 1d2fA1 ALA 290 HB3 -0.17 0.03 0.16 -0.04 1.41 1.38 1d2fA1 LEU 291 H -0.42 0.44 -0.25 -0.55 8.37 7.59 1d2fA1 LEU 291 HA -0.42 -0.01 0.49 -0.75 4.35 3.65 1d2fA1 LEU 291 HB2 -1.21 0.01 0.11 -0.04 1.64 0.51 1d2fA1 LEU 291 HB3 -0.52 0.14 0.19 -0.04 1.64 1.41 1d2fA1 LEU 291 HG -0.14 -0.01 -0.18 -0.04 1.64 1.27 1d2fA1 LEU 291 HD13 -0.49 -0.03 0.02 -0.04 0.93 0.39 1d2fA1 LEU 291 HD23 -0.41 0.00 -0.00 -0.04 0.89 0.44 1d2fA1 ARG 292 H -0.05 0.63 -0.03 -0.55 8.46 8.45 1d2fA1 ARG 292 HA 0.39 -0.03 0.38 -0.75 4.34 4.32 1d2fA1 ARG 292 HB2 0.11 0.11 0.25 -0.04 1.90 2.34 1d2fA1 ARG 292 HB3 0.37 0.01 0.03 -0.04 1.80 2.17 1d2fA1 ARG 292 HG2 0.27 -0.01 0.10 -0.04 1.67 1.98 1d2fA1 ARG 292 HG3 0.14 -0.02 0.12 -0.04 1.67 1.87 1d2fA1 ARG 292 HD2 0.06 -0.03 -0.14 -0.04 3.22 3.07 1d2fA1 ARG 292 HD3 0.09 -0.01 0.07 -0.04 3.22 3.33 1d2fA1 ILE 293 H -0.01 0.46 -0.23 -0.55 8.25 7.92 1d2fA1 ILE 293 HA -0.06 0.04 0.43 -0.75 4.18 3.85 1d2fA1 ILE 293 HB -0.02 0.12 0.18 -0.04 1.89 2.12 1d2fA1 ILE 293 HG12 -0.00 -0.03 0.06 -0.04 1.49 1.48 1d2fA1 ILE 293 HG13 0.01 0.11 0.10 -0.04 1.21 1.40 1d2fA1 ILE 293 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 1d2fA1 ILE 293 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.83 1d2fA1 TYR 294 H 0.00 0.50 -0.06 -0.55 8.29 8.18 1d2fA1 TYR 294 HA -0.12 -0.02 0.44 -0.75 4.56 4.11 1d2fA1 TYR 294 HB2 -0.20 0.08 0.20 -0.04 3.06 3.09 1d2fA1 TYR 294 HB3 -0.26 0.09 0.18 -0.04 2.98 2.95 1d2fA1 TYR 294 HD2 -0.12 0.05 -0.06 -0.04 7.15 6.98 1d2fA1 TYR 294 HE2 0.05 0.09 0.06 -0.04 6.85 7.00 1d2fA1 LEU 295 H -0.04 0.72 -0.12 -0.55 8.37 8.38 1d2fA1 LEU 295 HA -0.01 0.05 0.51 -0.75 4.35 4.14 1d2fA1 LEU 295 HB2 -0.07 0.14 0.11 -0.04 1.64 1.78 1d2fA1 LEU 295 HB3 0.01 -0.05 -0.04 -0.04 1.64 1.51 1d2fA1 LEU 295 HG 0.07 0.08 0.02 -0.04 1.64 1.77 1d2fA1 LEU 295 HD13 0.34 -0.02 -0.09 -0.04 0.93 1.12 1d2fA1 LEU 295 HD23 0.27 -0.03 0.00 -0.04 0.89 1.10 1d2fA1 LYS 296 H -0.52 0.69 -0.04 -0.55 8.42 8.00 1d2fA1 LYS 296 HA -0.97 0.02 0.40 -0.75 4.32 3.01 1d2fA1 LYS 296 HB2 -0.71 0.13 0.15 -0.04 1.87 1.39 1d2fA1 LYS 296 HB3 -0.29 0.05 0.17 -0.04 1.79 1.68 1d2fA1 LYS 296 HG2 -0.23 -0.08 -0.11 -0.04 1.46 1.01 1d2fA1 LYS 296 HG3 -0.46 -0.01 0.05 -0.04 1.46 0.99 1d2fA1 LYS 296 HD2 0.07 0.07 0.03 -0.04 1.69 1.81 1d2fA1 LYS 296 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.55 1d2fA1 LYS 296 HE2 -0.03 -0.08 -0.02 -0.04 2.99 2.82 1d2fA1 LYS 296 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 1d2fA1 ASP 297 H -0.24 0.57 -0.17 -0.55 8.40 8.01 1d2fA1 ASP 297 HA -0.12 0.01 0.48 -0.75 4.63 4.25 1d2fA1 ASP 297 HB2 -0.26 0.13 0.15 -0.04 2.71 2.70 1d2fA1 ASP 297 HB3 -0.14 -0.08 0.05 -0.04 2.70 2.49 1d2fA1 ASN 298 H -0.23 0.43 -0.22 -0.55 8.53 7.96 1d2fA1 ASN 298 HA -0.10 -0.05 0.48 -0.75 4.76 4.33 1d2fA1 ASN 298 HB2 -0.09 0.18 0.35 -0.04 2.88 3.28 1d2fA1 ASN 298 HB3 0.02 -0.03 0.06 -0.04 2.79 2.80 1d2fA1 ASN 298 HD21 0.12 -0.06 0.00 -0.04 7.03 7.05 1d2fA1 ASN 298 HD22 0.10 0.09 0.11 -0.04 7.74 7.99 1d2fA1 LEU 299 H -0.11 0.66 -0.05 -0.55 8.37 8.33 1d2fA1 LEU 299 HA 0.17 -0.01 0.40 -0.75 4.35 4.16 1d2fA1 LEU 299 HB2 -0.24 0.15 0.19 -0.04 1.64 1.70 1d2fA1 LEU 299 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.53 1d2fA1 LEU 299 HG 0.22 -0.02 -0.03 -0.04 1.64 1.76 1d2fA1 LEU 299 HD13 0.23 -0.03 -0.15 -0.04 0.93 0.93 1d2fA1 LEU 299 HD23 -0.13 0.07 -0.06 -0.04 0.89 0.72 1d2fA1 THR 300 H -0.06 0.59 -0.18 -0.55 8.28 8.09 1d2fA1 THR 300 HA 0.05 -0.02 0.38 -0.75 4.39 4.04 1d2fA1 THR 300 HB -0.02 0.13 0.23 -0.04 4.32 4.62 1d2fA1 THR 300 HG23 0.00 -0.03 -0.08 -0.04 1.22 1.07 1d2fA1 TYR 301 H 0.13 0.69 -0.14 -0.55 8.29 8.43 1d2fA1 TYR 301 HA -0.01 -0.05 0.40 -0.75 4.56 4.15 1d2fA1 TYR 301 HB2 -0.05 -0.00 0.15 -0.04 3.06 3.11 1d2fA1 TYR 301 HB3 -0.03 0.26 0.22 -0.04 2.98 3.39 1d2fA1 TYR 301 HD2 -0.02 0.04 -0.09 -0.04 7.15 7.04 1d2fA1 TYR 301 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 1d2fA1 ILE 302 H 0.20 0.49 -0.27 -0.55 8.25 8.12 1d2fA1 ILE 302 HA -0.06 -0.05 0.38 -0.75 4.18 3.70 1d2fA1 ILE 302 HB 0.19 0.21 0.12 -0.04 1.89 2.37 1d2fA1 ILE 302 HG12 0.10 -0.09 -0.00 -0.04 1.49 1.45 1d2fA1 ILE 302 HG13 0.20 0.25 0.10 -0.04 1.21 1.72 1d2fA1 ILE 302 HG23 -0.32 -0.03 -0.11 -0.04 0.93 0.43 1d2fA1 ILE 302 HD13 0.09 -0.03 -0.06 -0.04 0.88 0.83 1d2fA1 ALA 303 H 0.25 0.44 -0.18 -0.55 8.40 8.37 1d2fA1 ALA 303 HA 0.48 0.01 0.35 -0.75 4.34 4.44 1d2fA1 ALA 303 HB3 0.22 0.04 0.08 -0.04 1.41 1.71 1d2fA1 ASP 304 H 0.01 0.57 -0.05 -0.55 8.40 8.37 1d2fA1 ASP 304 HA -0.02 0.03 0.40 -0.75 4.63 4.28 1d2fA1 ASP 304 HB2 -0.14 0.07 0.16 -0.04 2.71 2.77 1d2fA1 ASP 304 HB3 -0.07 -0.05 0.01 -0.04 2.70 2.54 1d2fA1 LYS 305 H -0.28 0.62 -0.03 -0.55 8.42 8.18 1d2fA1 LYS 305 HA -0.17 0.00 0.39 -0.75 4.32 3.79 1d2fA1 LYS 305 HB2 -0.33 0.07 0.11 -0.04 1.87 1.69 1d2fA1 LYS 305 HB3 -0.19 -0.04 -0.04 -0.04 1.79 1.47 1d2fA1 LYS 305 HG2 -0.92 0.11 0.08 -0.04 1.46 0.68 1d2fA1 LYS 305 HG3 -0.83 -0.06 -0.01 -0.04 1.46 0.51 1d2fA1 LYS 305 HD2 -0.16 -0.01 -0.00 -0.04 1.69 1.48 1d2fA1 LYS 305 HD3 -0.21 0.00 -0.02 -0.04 1.68 1.42 1d2fA1 LYS 305 HE2 -0.24 -0.00 -0.01 -0.04 2.99 2.70 1d2fA1 LYS 305 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1d2fA1 MET 306 H -0.07 0.65 -0.12 -0.55 8.47 8.38 1d2fA1 MET 306 HA 0.08 0.00 0.48 -0.75 4.52 4.33 1d2fA1 MET 306 HB2 -0.03 0.12 0.13 -0.04 2.15 2.32 1d2fA1 MET 306 HB3 -0.04 -0.03 -0.02 -0.04 2.03 1.91 1d2fA1 MET 306 HG2 -0.15 0.09 0.08 -0.04 2.63 2.61 1d2fA1 MET 306 HG3 -0.33 -0.07 -0.04 -0.04 2.56 2.08 1d2fA1 MET 306 HE3 -0.21 -0.00 -0.08 -0.04 2.10 1.77 1d2fA1 ASN 307 H 0.05 0.65 -0.04 -0.55 8.53 8.65 1d2fA1 ASN 307 HA 0.08 0.25 0.37 -0.75 4.76 4.71 1d2fA1 ASN 307 HB2 0.04 0.08 0.13 -0.04 2.88 3.10 1d2fA1 ASN 307 HB3 0.04 -0.09 0.04 -0.04 2.79 2.74 1d2fA1 ASN 307 HD21 0.18 0.40 0.10 -0.04 7.03 7.67 1d2fA1 ASN 307 HD22 0.09 -0.10 -0.03 -0.04 7.74 7.66 1d2fA1 ALA 308 H -0.04 0.45 -0.29 -0.55 8.40 7.98 1d2fA1 ALA 308 HA -0.05 -0.00 0.42 -0.75 4.34 3.95 1d2fA1 ALA 308 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.36 1d2fA1 ALA 309 H -0.14 0.38 -0.20 -0.55 8.40 7.89 1d2fA1 ALA 309 HA -0.35 0.01 0.51 -0.75 4.34 3.76 1d2fA1 ALA 309 HB3 -0.58 -0.02 0.09 -0.04 1.41 0.86 1d2fA1 PHE 310 H -0.03 0.64 -0.20 -0.55 8.34 8.20 1d2fA1 PHE 310 HA -0.04 0.14 0.93 -0.75 4.62 4.90 1d2fA1 PHE 310 HB2 -0.06 0.06 0.11 -0.04 3.15 3.22 1d2fA1 PHE 310 HB3 -0.05 -0.06 -0.03 -0.04 3.06 2.89 1d2fA1 PHE 310 HD2 -0.07 0.08 -0.01 -0.04 7.28 7.24 1d2fA1 PHE 310 HE2 -0.07 -0.03 -0.07 -0.04 7.38 7.17 1d2fA1 PHE 310 HZ -0.06 -0.06 -0.01 -0.04 7.32 7.15 1d2fA1 PRO 311 HA 0.03 0.16 0.46 -0.51 4.44 4.57 1d2fA1 PRO 311 HB2 0.00 -0.06 -0.01 -0.04 2.28 2.17 1d2fA1 PRO 311 HB3 -0.00 -0.04 0.10 -0.04 2.02 2.03 1d2fA1 PRO 311 HG2 -0.03 -0.06 0.04 -0.04 2.03 1.93 1d2fA1 PRO 311 HG3 -0.03 0.21 0.05 -0.04 2.03 2.22 1d2fA1 PRO 311 HD2 -0.02 -0.01 0.08 -0.04 3.68 3.70 1d2fA1 PRO 311 HD3 -0.09 0.28 -0.60 -0.04 3.65 3.20 1d2fA1 GLU 312 H 0.07 0.10 -0.51 -0.55 8.60 7.71 1d2fA1 GLU 312 HA 0.02 0.01 0.34 -0.75 4.29 3.91 1d2fA1 GLU 312 HB2 0.02 0.07 0.13 -0.04 2.09 2.26 1d2fA1 GLU 312 HB3 0.03 -0.04 0.07 -0.04 1.99 2.01 1d2fA1 GLU 312 HG2 0.09 -0.03 0.01 -0.04 2.34 2.36 1d2fA1 GLU 312 HG3 0.16 0.04 -0.14 -0.04 2.34 2.36 1d2fA1 LEU 313 H 0.04 0.68 -1.15 -0.55 8.37 7.39 1d2fA1 LEU 313 HA 0.01 -0.09 0.34 -0.75 4.35 3.86 1d2fA1 LEU 313 HB2 0.01 -0.06 0.06 -0.04 1.64 1.61 1d2fA1 LEU 313 HB3 -0.03 0.20 0.11 -0.04 1.64 1.89 1d2fA1 LEU 313 HG 0.10 0.51 -0.07 -0.04 1.64 2.14 1d2fA1 LEU 313 HD13 0.08 -0.06 -0.12 -0.04 0.93 0.78 1d2fA1 LEU 313 HD23 -0.15 -0.01 -0.08 -0.04 0.89 0.61 1d2fA1 ASN 314 H 0.03 0.12 0.03 -0.55 8.53 8.17 1d2fA1 ASN 314 HA 0.06 0.21 0.79 -0.75 4.76 5.07 1d2fA1 ASN 314 HB2 0.01 0.00 0.10 -0.04 2.88 2.96 1d2fA1 ASN 314 HB3 0.00 -0.01 0.23 -0.04 2.79 2.96 1d2fA1 ASN 314 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.96 1d2fA1 ASN 314 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.71 1d2fA1 TRP 315 H 0.25 0.30 -0.29 -0.55 7.97 7.69 1d2fA1 TRP 315 HA -0.01 0.01 0.44 -0.75 4.62 4.31 1d2fA1 TRP 315 HB2 -0.03 0.02 0.01 -0.04 3.23 3.19 1d2fA1 TRP 315 HB3 -0.01 -0.00 0.03 -0.04 3.23 3.21 1d2fA1 TRP 315 HD1 -0.01 -0.08 0.10 -0.04 7.22 7.19 1d2fA1 TRP 315 HE1 0.15 0.31 0.01 -0.04 10.20 10.62 1d2fA1 TRP 315 HE3 0.01 -0.05 -0.26 -0.04 7.59 7.25 1d2fA1 TRP 315 HZ2 0.15 -0.16 -0.07 -0.04 7.44 7.32 1d2fA1 TRP 315 HZ3 0.02 0.05 -0.13 -0.04 7.13 7.03 1d2fA1 TRP 315 HH2 0.08 -0.04 -0.04 -0.04 7.19 7.16 1d2fA1 GLN 316 H -0.55 0.15 0.24 -0.55 8.47 7.77 1d2fA1 GLN 316 HA -0.26 0.10 0.78 -0.75 4.36 4.22 1d2fA1 GLN 316 HB2 -0.30 -0.00 0.03 -0.04 2.15 1.84 1d2fA1 GLN 316 HB3 -0.20 -0.03 0.09 -0.04 2.02 1.83 1d2fA1 GLN 316 HG2 -0.15 0.12 0.11 -0.04 2.40 2.44 1d2fA1 GLN 316 HG3 -0.12 -0.02 0.07 -0.04 2.39 2.28 1d2fA1 GLN 316 HE21 -0.04 -0.05 0.00 -0.04 6.97 6.84 1d2fA1 GLN 316 HE22 -0.06 -0.06 0.03 -0.04 7.69 7.56 1d2fA1 ILE 317 H -0.32 0.07 0.11 -0.55 8.25 7.56 1d2fA1 ILE 317 HA -0.96 0.08 0.45 -0.75 4.18 2.99 1d2fA1 ILE 317 HB -0.09 0.05 0.01 -0.04 1.89 1.82 1d2fA1 ILE 317 HG12 -0.11 -0.09 0.06 -0.04 1.49 1.32 1d2fA1 ILE 317 HG13 -0.07 0.07 -0.19 -0.04 1.21 0.98 1d2fA1 ILE 317 HG23 -0.03 0.00 -0.12 -0.04 0.93 0.74 1d2fA1 ILE 317 HD13 -0.07 0.00 -0.05 -0.04 0.88 0.72 1d2fA1 PRO 318 HA -0.00 0.04 0.47 -0.51 4.44 4.44 1d2fA1 PRO 318 HB2 0.11 0.05 0.20 -0.04 2.28 2.60 1d2fA1 PRO 318 HB3 0.14 0.05 0.18 -0.04 2.02 2.35 1d2fA1 PRO 318 HG2 0.39 0.03 -0.05 -0.04 2.03 2.36 1d2fA1 PRO 318 HG3 0.29 0.17 0.07 -0.04 2.03 2.51 1d2fA1 PRO 318 HD2 0.08 0.02 0.17 -0.04 3.68 3.90 1d2fA1 PRO 318 HD3 0.09 0.10 0.21 -0.04 3.65 4.01 1d2fA1 GLN 319 H -0.00 0.14 0.19 -0.55 8.47 8.25 1d2fA1 GLN 319 HA 0.06 0.06 0.58 -0.75 4.36 4.31 1d2fA1 GLN 319 HB2 -0.10 0.25 0.19 -0.04 2.15 2.45 1d2fA1 GLN 319 HB3 -0.05 -0.06 0.19 -0.04 2.02 2.06 1d2fA1 GLN 319 HG2 -0.03 0.04 0.09 -0.04 2.40 2.45 1d2fA1 GLN 319 HG3 -0.05 0.02 0.11 -0.04 2.39 2.43 1d2fA1 GLN 319 HE21 -0.08 0.03 0.10 -0.04 6.97 6.98 1d2fA1 GLN 319 HE22 -0.04 -0.02 0.10 -0.04 7.69 7.69 1d2fA1 SER 320 H -0.04 0.23 0.10 -0.55 8.46 8.20 1d2fA1 SER 320 HA -0.97 0.13 0.80 -0.75 4.49 3.70 1d2fA1 SER 320 HB2 -0.35 0.10 0.02 -0.04 3.95 3.68 1d2fA1 SER 320 HB3 -0.26 -0.05 -0.17 -0.04 3.93 3.40 1d2fA1 THR 321 H -0.43 0.55 0.25 -0.55 8.28 8.09 1d2fA1 THR 321 HA -0.05 -0.06 0.40 -0.75 4.39 3.91 1d2fA1 THR 321 HB -0.08 0.70 0.55 -0.04 4.32 5.46 1d2fA1 THR 321 HG23 -0.12 -0.05 0.03 -0.04 1.22 1.03 1d2fA1 TYR 322 H -0.32 0.10 0.08 -0.55 8.29 7.61 1d2fA1 TYR 322 HA 0.37 0.30 0.76 -0.75 4.56 5.24 1d2fA1 TYR 322 HB2 0.24 -0.05 0.02 -0.04 3.06 3.23 1d2fA1 TYR 322 HB3 0.37 0.06 -0.03 -0.04 2.98 3.34 1d2fA1 TYR 322 HD2 0.22 -0.08 -0.09 -0.04 7.15 7.15 1d2fA1 TYR 322 HE2 0.13 0.12 -0.11 -0.04 6.85 6.96 1d2fA1 LEU 323 H 0.08 0.13 -0.24 -0.55 8.37 7.79 1d2fA1 LEU 323 HA 0.21 0.15 0.84 -0.75 4.35 4.78 1d2fA1 LEU 323 HB2 -0.05 0.01 0.03 -0.04 1.64 1.59 1d2fA1 LEU 323 HB3 0.08 0.03 -0.14 -0.04 1.64 1.57 1d2fA1 LEU 323 HG -0.27 -0.11 -0.15 -0.04 1.64 1.07 1d2fA1 LEU 323 HD13 -0.14 -0.01 -0.07 -0.04 0.93 0.66 1d2fA1 LEU 323 HD23 0.14 0.02 -0.19 -0.04 0.89 0.82 1d2fA1 ALA 324 H 0.22 0.59 0.22 -0.55 8.40 8.88 1d2fA1 ALA 324 HA 0.51 0.20 0.85 -0.75 4.34 5.15 1d2fA1 ALA 324 HB3 0.10 0.00 0.07 -0.04 1.41 1.54 1d2fA1 TRP 325 H 0.64 0.31 0.06 -0.55 7.97 8.44 1d2fA1 TRP 325 HA 0.13 0.08 0.65 -0.75 4.62 4.72 1d2fA1 TRP 325 HB2 0.02 0.20 -0.04 -0.04 3.23 3.36 1d2fA1 TRP 325 HB3 0.25 0.03 0.18 -0.04 3.23 3.65 1d2fA1 TRP 325 HD1 -0.10 0.00 -0.08 -0.04 7.22 7.00 1d2fA1 TRP 325 HE1 -0.86 0.03 -0.10 -0.04 10.20 9.23 1d2fA1 TRP 325 HE3 -0.04 0.06 -0.14 -0.04 7.59 7.43 1d2fA1 TRP 325 HZ2 -0.77 0.04 -0.13 -0.04 7.44 6.54 1d2fA1 TRP 325 HZ3 -0.17 -0.03 -0.22 -0.04 7.13 6.66 1d2fA1 TRP 325 HH2 -0.59 0.04 0.00 -0.04 7.19 6.61 1d2fA1 LEU 326 H 0.01 0.60 0.15 -0.55 8.37 8.58 1d2fA1 LEU 326 HA -0.14 0.11 0.69 -0.75 4.35 4.26 1d2fA1 LEU 326 HB2 -0.30 0.02 0.14 -0.04 1.64 1.46 1d2fA1 LEU 326 HB3 -0.50 0.05 -0.12 -0.04 1.64 1.03 1d2fA1 LEU 326 HG -0.59 -0.09 -0.24 -0.04 1.64 0.69 1d2fA1 LEU 326 HD13 -0.37 0.00 -0.09 -0.04 0.93 0.43 1d2fA1 LEU 326 HD23 -1.95 0.02 -0.12 -0.04 0.89 -1.20 1d2fA1 ASP 327 H 0.01 0.21 0.17 -0.55 8.40 8.24 1d2fA1 ASP 327 HA -1.45 0.09 0.65 -0.75 4.63 3.16 1d2fA1 ASP 327 HB2 -0.19 0.03 0.08 -0.04 2.71 2.60 1d2fA1 ASP 327 HB3 -0.11 0.02 0.19 -0.04 2.70 2.77 1d2fA1 LEU 328 H -0.59 0.80 0.44 -0.55 8.37 8.48 1d2fA1 LEU 328 HA -0.28 0.23 0.86 -0.75 4.35 4.41 1d2fA1 LEU 328 HB2 -0.26 0.04 -0.02 -0.04 1.64 1.35 1d2fA1 LEU 328 HB3 -0.26 -0.06 0.06 -0.04 1.64 1.34 1d2fA1 LEU 328 HG -0.33 0.09 -0.21 -0.04 1.64 1.15 1d2fA1 LEU 328 HD13 -0.23 -0.02 -0.15 -0.04 0.93 0.49 1d2fA1 LEU 328 HD23 -0.34 0.03 -0.24 -0.04 0.89 0.30 1d2fA1 ARG 329 H -0.39 0.13 0.07 -0.55 8.46 7.71 1d2fA1 ARG 329 HA -0.13 -0.01 0.43 -0.75 4.34 3.87 1d2fA1 ARG 329 HB2 -0.19 0.03 0.08 -0.04 1.90 1.79 1d2fA1 ARG 329 HB3 -0.09 -0.00 0.03 -0.04 1.80 1.70 1d2fA1 ARG 329 HG2 -0.06 -0.04 0.09 -0.04 1.67 1.63 1d2fA1 ARG 329 HG3 -0.25 -0.01 0.19 -0.04 1.67 1.56 1d2fA1 ARG 329 HD2 0.01 -0.05 0.02 -0.04 3.22 3.17 1d2fA1 ARG 329 HD3 0.11 0.16 0.05 -0.04 3.22 3.51 1d2fA1 PRO 330 HA -0.06 0.01 0.41 -0.51 4.44 4.28 1d2fA1 PRO 330 HB2 -0.07 0.28 0.09 -0.04 2.28 2.54 1d2fA1 PRO 330 HB3 -0.05 -0.02 0.11 -0.04 2.02 2.02 1d2fA1 PRO 330 HG2 -0.08 0.03 0.02 -0.04 2.03 1.96 1d2fA1 PRO 330 HG3 -0.08 -0.04 -0.00 -0.04 2.03 1.87 1d2fA1 PRO 330 HD2 -0.18 0.19 -0.35 -0.04 3.68 3.30 1d2fA1 PRO 330 HD3 -0.18 -0.04 -0.08 -0.04 3.65 3.30 1d2fA1 LEU 331 H -0.13 0.60 -0.42 -0.55 8.37 7.87 1d2fA1 LEU 331 HA -0.06 0.17 0.76 -0.75 4.35 4.47 1d2fA1 LEU 331 HB2 -0.18 -0.02 0.06 -0.04 1.64 1.46 1d2fA1 LEU 331 HB3 -0.15 -0.03 0.09 -0.04 1.64 1.51 1d2fA1 LEU 331 HG -0.21 0.03 -0.02 -0.04 1.64 1.39 1d2fA1 LEU 331 HD13 -0.60 -0.02 -0.03 -0.04 0.93 0.24 1d2fA1 LEU 331 HD23 -0.05 0.03 -0.15 -0.04 0.89 0.67 1d2fA1 ASN 332 H -0.08 0.51 -0.05 -0.55 8.53 8.36 1d2fA1 ASN 332 HA -0.04 -0.02 0.35 -0.75 4.76 4.29 1d2fA1 ASN 332 HB2 -0.03 0.17 -0.02 -0.04 2.88 2.96 1d2fA1 ASN 332 HB3 -0.02 -0.09 0.19 -0.04 2.79 2.82 1d2fA1 ASN 332 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.88 1d2fA1 ASN 332 HD22 -0.02 0.05 -0.20 -0.04 7.74 7.53 1d2fA1 ILE 333 H -0.08 -0.00 -0.34 -0.55 8.25 7.28 1d2fA1 ILE 333 HA -0.04 0.26 0.57 -0.75 4.18 4.22 1d2fA1 ILE 333 HB -0.11 0.13 -0.08 -0.04 1.89 1.80 1d2fA1 ILE 333 HG12 -0.05 -0.15 -0.04 -0.04 1.49 1.21 1d2fA1 ILE 333 HG13 -0.05 0.17 -0.04 -0.04 1.21 1.24 1d2fA1 ILE 333 HG23 -0.12 -0.03 -0.22 -0.04 0.93 0.51 1d2fA1 ILE 333 HD13 -0.10 -0.01 -0.09 -0.04 0.88 0.64 1d2fA1 ASP 334 H -0.02 0.25 0.13 -0.55 8.40 8.20 1d2fA1 ASP 334 HA -0.00 0.20 0.94 -0.75 4.63 5.01 1d2fA1 ASP 334 HB2 -0.01 0.18 0.07 -0.04 2.71 2.92 1d2fA1 ASP 334 HB3 -0.00 -0.00 0.21 -0.04 2.70 2.86 1d2fA1 ASP 335 H 0.04 0.24 0.13 -0.55 8.40 8.27 1d2fA1 ASP 335 HA 0.05 0.12 0.30 -0.75 4.63 4.35 1d2fA1 ASP 335 HB2 0.17 -0.01 0.15 -0.04 2.71 2.98 1d2fA1 ASP 335 HB3 0.37 0.02 0.05 -0.04 2.70 3.10 1d2fA1 ASN 336 H 0.06 0.10 -0.13 -0.55 8.53 8.01 1d2fA1 ASN 336 HA 0.14 0.13 0.56 -0.75 4.76 4.83 1d2fA1 ASN 336 HB2 0.01 -0.01 0.08 -0.04 2.88 2.92 1d2fA1 ASN 336 HB3 0.02 0.07 -0.00 -0.04 2.79 2.84 1d2fA1 ASN 336 HD21 -0.23 0.04 0.00 -0.04 7.03 6.80 1d2fA1 ASN 336 HD22 -0.06 -0.01 0.04 -0.04 7.74 7.67 1d2fA1 ALA 337 H 0.02 0.08 -0.16 -0.55 8.40 7.80 1d2fA1 ALA 337 HA 0.01 0.07 0.45 -0.75 4.34 4.12 1d2fA1 ALA 337 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1d2fA1 LEU 338 H 0.01 0.62 -0.07 -0.55 8.37 8.38 1d2fA1 LEU 338 HA -0.02 0.10 0.29 -0.75 4.35 3.97 1d2fA1 LEU 338 HB2 -0.04 0.02 -0.03 -0.04 1.64 1.55 1d2fA1 LEU 338 HB3 -0.01 0.05 0.04 -0.04 1.64 1.67 1d2fA1 LEU 338 HG -0.09 -0.00 -0.14 -0.04 1.64 1.37 1d2fA1 LEU 338 HD13 -0.06 -0.01 -0.24 -0.04 0.93 0.59 1d2fA1 LEU 338 HD23 -0.06 0.02 -0.16 -0.04 0.89 0.64 1d2fA1 GLN 339 H 0.04 0.41 -0.25 -0.55 8.47 8.12 1d2fA1 GLN 339 HA 0.01 0.04 0.42 -0.75 4.36 4.07 1d2fA1 GLN 339 HB2 0.09 0.20 0.24 -0.04 2.15 2.64 1d2fA1 GLN 339 HB3 0.08 0.06 0.13 -0.04 2.02 2.25 1d2fA1 GLN 339 HG2 0.10 -0.06 0.05 -0.04 2.40 2.44 1d2fA1 GLN 339 HG3 0.05 -0.02 0.01 -0.04 2.39 2.40 1d2fA1 GLN 339 HE21 0.01 0.16 0.12 -0.04 6.97 7.22 1d2fA1 GLN 339 HE22 0.03 -0.05 0.08 -0.04 7.69 7.71 1d2fA1 LYS 340 H 0.03 0.50 -0.24 -0.55 8.42 8.16 1d2fA1 LYS 340 HA 0.03 -0.03 0.45 -0.75 4.32 4.01 1d2fA1 LYS 340 HB2 0.02 0.07 0.19 -0.04 1.87 2.12 1d2fA1 LYS 340 HB3 0.02 0.16 0.19 -0.04 1.79 2.12 1d2fA1 LYS 340 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 1d2fA1 LYS 340 HG3 0.02 -0.05 0.08 -0.04 1.46 1.47 1d2fA1 LYS 340 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1d2fA1 LYS 340 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 1d2fA1 LYS 340 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1d2fA1 LYS 340 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1d2fA1 ALA 341 H 0.01 0.55 -0.09 -0.55 8.40 8.32 1d2fA1 ALA 341 HA 0.01 -0.03 0.46 -0.75 4.34 4.02 1d2fA1 ALA 341 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 1d2fA1 LEU 342 H 0.00 0.55 -0.13 -0.55 8.37 8.24 1d2fA1 LEU 342 HA 0.00 0.04 0.40 -0.75 4.35 4.04 1d2fA1 LEU 342 HB2 0.01 0.08 0.19 -0.04 1.64 1.87 1d2fA1 LEU 342 HB3 0.01 0.07 -0.03 -0.04 1.64 1.65 1d2fA1 LEU 342 HG -0.02 0.13 0.01 -0.04 1.64 1.72 1d2fA1 LEU 342 HD13 -0.03 -0.05 -0.10 -0.04 0.93 0.71 1d2fA1 LEU 342 HD23 -0.04 -0.00 -0.13 -0.04 0.89 0.68 1d2fA1 ILE 343 H 0.02 0.47 -0.11 -0.55 8.25 8.07 1d2fA1 ILE 343 HA 0.03 0.09 0.45 -0.75 4.18 4.00 1d2fA1 ILE 343 HB 0.02 0.01 0.22 -0.04 1.89 2.10 1d2fA1 ILE 343 HG12 0.03 0.29 0.18 -0.04 1.49 1.94 1d2fA1 ILE 343 HG13 0.03 -0.10 0.03 -0.04 1.21 1.13 1d2fA1 ILE 343 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 1d2fA1 ILE 343 HD13 0.04 0.03 -0.03 -0.04 0.88 0.87 1d2fA1 GLU 344 H 0.02 0.51 0.12 -0.55 8.60 8.70 1d2fA1 GLU 344 HA 0.02 0.07 0.50 -0.75 4.29 4.13 1d2fA1 GLU 344 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1d2fA1 GLU 344 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 1d2fA1 GLU 344 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 1d2fA1 GLU 344 HG3 0.02 0.01 0.14 -0.04 2.34 2.47 1d2fA1 GLN 345 H 0.01 0.30 0.01 -0.55 8.47 8.25 1d2fA1 GLN 345 HA 0.01 0.08 0.66 -0.75 4.36 4.36 1d2fA1 GLN 345 HB2 0.01 -0.12 0.14 -0.04 2.15 2.13 1d2fA1 GLN 345 HB3 0.01 0.25 0.19 -0.04 2.02 2.43 1d2fA1 GLN 345 HG2 0.01 0.01 -0.14 -0.04 2.40 2.24 1d2fA1 GLN 345 HG3 0.01 -0.06 0.05 -0.04 2.39 2.35 1d2fA1 GLN 345 HE21 0.01 0.03 0.07 -0.04 6.97 7.04 1d2fA1 GLN 345 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.57 1d2fA1 GLU 346 H 0.02 0.37 0.04 -0.55 8.60 8.48 1d2fA1 GLU 346 HA 0.02 0.14 0.83 -0.75 4.29 4.52 1d2fA1 GLU 346 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 1d2fA1 GLU 346 HB3 0.02 -0.10 0.13 -0.04 1.99 2.00 1d2fA1 GLU 346 HG2 0.01 0.02 -0.16 -0.04 2.34 2.17 1d2fA1 GLU 346 HG3 0.00 0.25 0.02 -0.04 2.34 2.56 1d2fA1 LYS 347 H 0.02 0.15 -0.27 -0.55 8.42 7.76 1d2fA1 LYS 347 HA 0.03 0.21 0.44 -0.75 4.32 4.25 1d2fA1 LYS 347 HB2 0.03 0.06 -0.28 -0.04 1.87 1.64 1d2fA1 LYS 347 HB3 0.03 -0.10 0.25 -0.04 1.79 1.93 1d2fA1 LYS 347 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 1d2fA1 LYS 347 HG3 0.02 0.17 -0.06 -0.04 1.46 1.56 1d2fA1 LYS 347 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.59 1d2fA1 LYS 347 HD3 0.02 -0.07 -0.00 -0.04 1.68 1.58 1d2fA1 LYS 347 HE2 0.02 -0.12 -0.04 -0.04 2.99 2.81 1d2fA1 LYS 347 HE3 0.02 0.16 -0.09 -0.04 2.99 3.04 1d2fA1 VAL 348 H 0.05 0.58 -0.12 -0.55 8.24 8.20 1d2fA1 VAL 348 HA 0.14 0.15 0.89 -0.75 4.13 4.55 1d2fA1 VAL 348 HB 0.03 -0.06 -0.07 -0.04 2.12 1.99 1d2fA1 VAL 348 HG13 0.09 -0.02 -0.20 -0.04 0.97 0.80 1d2fA1 VAL 348 HG23 0.08 0.07 -0.07 -0.04 0.95 0.99 1d2fA1 ALA 349 H 0.22 0.85 0.21 -0.55 8.40 9.13 1d2fA1 ALA 349 HA 0.08 0.17 0.88 -0.75 4.34 4.71 1d2fA1 ALA 349 HB3 0.07 -0.03 -0.06 -0.04 1.41 1.35 1d2fA1 ILE 350 H 0.05 0.30 0.01 -0.55 8.25 8.06 1d2fA1 ILE 350 HA 0.13 0.13 0.82 -0.75 4.18 4.51 1d2fA1 ILE 350 HB -0.02 -0.01 -0.04 -0.04 1.89 1.78 1d2fA1 ILE 350 HG12 -0.07 0.04 -0.19 -0.04 1.49 1.23 1d2fA1 ILE 350 HG13 0.00 -0.07 -0.60 -0.04 1.21 0.50 1d2fA1 ILE 350 HG23 -0.01 0.03 -0.25 -0.04 0.93 0.65 1d2fA1 ILE 350 HD13 -0.19 0.02 -0.19 -0.04 0.88 0.48 1d2fA1 MET 351 H 0.11 0.26 0.09 -0.55 8.47 8.37 1d2fA1 MET 351 HA 0.04 0.06 0.39 -0.75 4.52 4.26 1d2fA1 MET 351 HB2 0.11 0.04 0.18 -0.04 2.15 2.44 1d2fA1 MET 351 HB3 0.17 0.00 0.22 -0.04 2.03 2.38 1d2fA1 MET 351 HG2 0.19 -0.06 -0.05 -0.04 2.63 2.68 1d2fA1 MET 351 HG3 0.20 0.01 -0.34 -0.04 2.56 2.39 1d2fA1 MET 351 HE3 0.04 -0.00 0.06 -0.04 2.10 2.15 1d2fA1 PRO 352 HA -0.13 0.15 0.73 -0.51 4.44 4.68 1d2fA1 PRO 352 HB2 -1.25 -0.12 0.09 -0.04 2.28 0.96 1d2fA1 PRO 352 HB3 -0.28 0.12 0.17 -0.04 2.02 2.00 1d2fA1 PRO 352 HG2 -0.41 -0.08 0.18 -0.04 2.03 1.68 1d2fA1 PRO 352 HG3 -0.22 0.07 0.11 -0.04 2.03 1.95 1d2fA1 PRO 352 HD2 -0.04 0.02 0.24 -0.04 3.68 3.86 1d2fA1 PRO 352 HD3 -0.05 0.32 0.25 -0.04 3.65 4.12 1d2fA1 GLY 353 H -0.04 0.77 0.34 -0.55 8.43 8.95 1d2fA1 GLY 353 HA2 0.44 -0.03 0.23 -0.51 4.01 4.14 1d2fA1 GLY 353 HA3 0.08 0.19 0.29 -0.51 4.01 4.06 1d2fA1 TYR 354 H -0.20 0.07 -0.43 -0.55 8.29 7.18 1d2fA1 TYR 354 HA 0.17 0.20 0.20 -0.75 4.56 4.38 1d2fA1 TYR 354 HB2 0.08 0.01 0.05 -0.04 3.06 3.15 1d2fA1 TYR 354 HB3 0.09 -0.05 0.01 -0.04 2.98 2.98 1d2fA1 TYR 354 HD2 0.05 -0.02 -0.23 -0.04 7.15 6.91 1d2fA1 TYR 354 HE2 0.03 -0.00 -0.12 -0.04 6.85 6.72 1d2fA1 THR 355 H 0.13 0.48 -0.45 -0.55 8.28 7.89 1d2fA1 THR 355 HA 0.16 0.05 0.42 -0.75 4.39 4.26 1d2fA1 THR 355 HB -0.07 -0.06 0.08 -0.04 4.32 4.24 1d2fA1 THR 355 HG23 -0.02 0.06 0.07 -0.04 1.22 1.29 1d2fA1 TYR 356 H 0.49 0.48 -0.42 -0.55 8.29 8.29 1d2fA1 TYR 356 HA -0.03 0.13 0.69 -0.75 4.56 4.61 1d2fA1 TYR 356 HB2 0.14 0.11 0.04 -0.04 3.06 3.31 1d2fA1 TYR 356 HB3 0.02 -0.16 0.18 -0.04 2.98 2.98 1d2fA1 TYR 356 HD2 0.00 0.03 -0.04 -0.04 7.15 7.10 1d2fA1 TYR 356 HE2 -0.11 -0.02 -0.20 -0.04 6.85 6.48 1d2fA1 GLY 357 H 0.14 0.39 -0.53 -0.55 8.43 7.88 1d2fA1 GLY 357 HA2 0.07 0.09 0.28 -0.51 4.01 3.94 1d2fA1 GLY 357 HA3 0.08 0.04 0.50 -0.51 4.01 4.12 1d2fA1 GLU 358 H 0.10 0.14 0.15 -0.55 8.60 8.45 1d2fA1 GLU 358 HA 0.12 0.07 0.40 -0.75 4.29 4.12 1d2fA1 GLU 358 HB2 0.08 0.03 0.13 -0.04 2.09 2.29 1d2fA1 GLU 358 HB3 0.10 -0.03 0.17 -0.04 1.99 2.18 1d2fA1 GLU 358 HG2 0.09 0.02 -0.01 -0.04 2.34 2.39 1d2fA1 GLU 358 HG3 0.12 0.04 -0.30 -0.04 2.34 2.16 1d2fA1 GLU 359 H 0.14 0.09 -0.08 -0.55 8.60 8.21 1d2fA1 GLU 359 HA 0.17 0.06 0.29 -0.75 4.29 4.05 1d2fA1 GLU 359 HB2 0.15 0.07 0.01 -0.04 2.09 2.27 1d2fA1 GLU 359 HB3 0.11 0.05 -0.06 -0.04 1.99 2.04 1d2fA1 GLU 359 HG2 0.13 -0.06 -0.37 -0.04 2.34 2.00 1d2fA1 GLU 359 HG3 0.16 0.06 0.00 -0.04 2.34 2.52 1d2fA1 GLY 360 H 0.21 0.24 -0.83 -0.55 8.43 7.51 1d2fA1 GLY 360 HA2 0.02 0.11 0.56 -0.51 4.01 4.18 1d2fA1 GLY 360 HA3 0.29 0.23 0.17 -0.51 4.01 4.18 1d2fA1 ARG 361 H 0.21 0.90 -0.10 -0.55 8.46 8.91 1d2fA1 ARG 361 HA 0.23 -0.13 0.45 -0.75 4.34 4.14 1d2fA1 ARG 361 HB2 0.15 0.01 0.18 -0.04 1.90 2.20 1d2fA1 ARG 361 HB3 0.15 0.06 0.16 -0.04 1.80 2.12 1d2fA1 ARG 361 HG2 0.08 0.00 0.01 -0.04 1.67 1.73 1d2fA1 ARG 361 HG3 0.09 0.01 -0.10 -0.04 1.67 1.63 1d2fA1 ARG 361 HD2 0.19 -0.09 0.09 -0.04 3.22 3.37 1d2fA1 ARG 361 HD3 0.10 0.02 0.03 -0.04 3.22 3.33 1d2fA1 GLY 362 H 0.12 0.05 0.25 -0.55 8.43 8.31 1d2fA1 GLY 362 HA2 -0.06 -0.00 0.31 -0.51 4.01 3.75 1d2fA1 GLY 362 HA3 -0.07 0.17 0.75 -0.51 4.01 4.35 1d2fA1 PHE 363 H 0.10 0.33 0.09 -0.55 8.34 8.31 1d2fA1 PHE 363 HA -0.41 0.41 1.11 -0.75 4.62 4.97 1d2fA1 PHE 363 HB2 -0.93 0.01 0.01 -0.04 3.15 2.20 1d2fA1 PHE 363 HB3 -1.73 -0.03 -0.03 -0.04 3.06 1.23 1d2fA1 PHE 363 HD2 -0.82 -0.02 -0.63 -0.04 7.28 5.76 1d2fA1 PHE 363 HE2 0.10 0.05 -0.11 -0.04 7.38 7.38 1d2fA1 PHE 363 HZ 0.22 -0.02 -0.04 -0.04 7.32 7.44 1d2fA1 VAL 364 H -0.26 0.52 0.29 -0.55 8.24 8.25 1d2fA1 VAL 364 HA -0.01 0.07 0.85 -0.75 4.13 4.28 1d2fA1 VAL 364 HB -0.05 0.07 -0.13 -0.04 2.12 1.96 1d2fA1 VAL 364 HG13 -0.10 -0.02 -0.19 -0.04 0.97 0.62 1d2fA1 VAL 364 HG23 -0.18 0.01 -0.06 -0.04 0.95 0.67 1d2fA1 ARG 365 H 0.19 0.66 0.21 -0.55 8.46 8.96 1d2fA1 ARG 365 HA 0.35 0.41 1.03 -0.75 4.34 5.37 1d2fA1 ARG 365 HB2 0.55 -0.06 -0.05 -0.04 1.90 2.31 1d2fA1 ARG 365 HB3 0.27 -0.03 0.07 -0.04 1.80 2.07 1d2fA1 ARG 365 HG2 0.25 0.05 -0.17 -0.04 1.67 1.77 1d2fA1 ARG 365 HG3 0.17 -0.05 -0.15 -0.04 1.67 1.60 1d2fA1 ARG 365 HD2 0.17 0.04 -0.29 -0.04 3.22 3.11 1d2fA1 ARG 365 HD3 0.10 -0.06 -0.18 -0.04 3.22 3.03 1d2fA1 LEU 366 H 0.16 0.51 0.28 -0.55 8.37 8.77 1d2fA1 LEU 366 HA 0.13 0.21 0.96 -0.75 4.35 4.90 1d2fA1 LEU 366 HB2 -0.06 0.01 -0.13 -0.04 1.64 1.42 1d2fA1 LEU 366 HB3 0.00 -0.04 0.11 -0.04 1.64 1.67 1d2fA1 LEU 366 HG -0.22 0.03 -0.06 -0.04 1.64 1.34 1d2fA1 LEU 366 HD13 -0.20 -0.01 -0.14 -0.04 0.93 0.54 1d2fA1 LEU 366 HD23 0.06 0.01 -0.36 -0.04 0.89 0.56 1d2fA1 ASN 367 H 0.26 0.41 0.19 -0.55 8.53 8.84 1d2fA1 ASN 367 HA 0.27 0.01 0.61 -0.75 4.76 4.90 1d2fA1 ASN 367 HB2 0.21 0.01 -0.07 -0.04 2.88 2.99 1d2fA1 ASN 367 HB3 0.21 -0.02 0.11 -0.04 2.79 3.05 1d2fA1 ASN 367 HD21 0.39 0.14 -0.15 -0.04 7.03 7.37 1d2fA1 ASN 367 HD22 0.22 0.04 -0.18 -0.04 7.74 7.77 1d2fA1 ALA 368 H 0.32 0.77 0.43 -0.55 8.40 9.37 1d2fA1 ALA 368 HA 0.20 0.12 0.61 -0.75 4.34 4.52 1d2fA1 ALA 368 HB3 0.20 0.01 0.03 -0.04 1.41 1.61 1d2fA1 GLY 369 H 0.22 0.10 -0.33 -0.55 8.43 7.88 1d2fA1 GLY 369 HA2 0.13 0.12 0.64 -0.51 4.01 4.39 1d2fA1 GLY 369 HA3 -0.30 -0.02 0.36 -0.51 4.01 3.54 1d2fA1 CYS 370 H 0.17 0.63 0.01 -0.55 8.50 8.76 1d2fA1 CYS 370 HA -0.84 -0.03 0.51 -0.75 4.58 3.47 1d2fA1 CYS 370 HB2 -0.15 0.00 0.10 -0.04 2.97 2.89 1d2fA1 CYS 370 HB3 -0.17 0.11 -0.24 -0.04 2.97 2.62 1d2fA1 PRO 371 HA 0.41 0.09 0.52 -0.51 4.44 4.95 1d2fA1 PRO 371 HB2 0.08 -0.10 0.08 -0.04 2.28 2.29 1d2fA1 PRO 371 HB3 0.14 0.05 0.14 -0.04 2.02 2.31 1d2fA1 PRO 371 HG2 0.03 0.10 0.09 -0.04 2.03 2.21 1d2fA1 PRO 371 HG3 0.19 0.07 0.05 -0.04 2.03 2.30 1d2fA1 PRO 371 HD2 -0.07 0.12 0.20 -0.04 3.68 3.89 1d2fA1 PRO 371 HD3 -0.31 0.13 0.18 -0.04 3.65 3.62 1d2fA1 ARG 372 H 0.30 0.19 0.23 -0.55 8.46 8.62 1d2fA1 ARG 372 HA -0.02 0.14 0.42 -0.75 4.34 4.13 1d2fA1 ARG 372 HB2 -0.17 0.10 0.17 -0.04 1.90 1.95 1d2fA1 ARG 372 HB3 -0.03 -0.02 0.14 -0.04 1.80 1.85 1d2fA1 ARG 372 HG2 -0.25 -0.01 -0.19 -0.04 1.67 1.19 1d2fA1 ARG 372 HG3 -0.43 -0.04 0.09 -0.04 1.67 1.26 1d2fA1 ARG 372 HD2 -0.23 0.00 0.00 -0.04 3.22 2.96 1d2fA1 ARG 372 HD3 -0.65 0.02 -0.00 -0.04 3.22 2.55 1d2fA1 SER 373 H 0.06 0.09 -0.16 -0.55 8.46 7.91 1d2fA1 SER 373 HA -0.00 0.08 0.36 -0.75 4.49 4.17 1d2fA1 SER 373 HB2 0.03 0.07 0.03 -0.04 3.95 4.03 1d2fA1 SER 373 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 1d2fA1 LYS 374 H 0.06 0.19 -0.49 -0.55 8.42 7.62 1d2fA1 LYS 374 HA 0.08 0.10 0.48 -0.75 4.32 4.24 1d2fA1 LYS 374 HB2 -0.00 -0.07 0.05 -0.04 1.87 1.81 1d2fA1 LYS 374 HB3 0.04 0.16 0.06 -0.04 1.79 2.01 1d2fA1 LYS 374 HG2 -0.01 0.01 -0.25 -0.04 1.46 1.17 1d2fA1 LYS 374 HG3 -0.10 0.00 -0.01 -0.04 1.46 1.32 1d2fA1 LYS 374 HD2 -0.17 -0.05 0.02 -0.04 1.69 1.45 1d2fA1 LYS 374 HD3 -0.17 -0.02 -0.06 -0.04 1.68 1.39 1d2fA1 LYS 374 HE2 -1.23 0.01 -0.08 -0.04 2.99 1.65 1d2fA1 LYS 374 HE3 -0.41 -0.04 0.03 -0.04 2.99 2.52 1d2fA1 LEU 375 H 0.10 0.35 -0.05 -0.55 8.37 8.23 1d2fA1 LEU 375 HA 0.30 0.06 0.33 -0.75 4.35 4.28 1d2fA1 LEU 375 HB2 0.10 0.07 0.05 -0.04 1.64 1.82 1d2fA1 LEU 375 HB3 -0.07 0.03 0.16 -0.04 1.64 1.72 1d2fA1 LEU 375 HG 0.09 -0.05 -0.12 -0.04 1.64 1.52 1d2fA1 LEU 375 HD13 0.10 -0.00 -0.03 -0.04 0.93 0.95 1d2fA1 LEU 375 HD23 0.04 0.03 0.01 -0.04 0.89 0.93 1d2fA1 GLU 376 H -0.03 0.78 -0.15 -0.55 8.60 8.65 1d2fA1 GLU 376 HA 0.11 -0.00 0.36 -0.75 4.29 4.00 1d2fA1 GLU 376 HB2 0.01 0.15 0.10 -0.04 2.09 2.32 1d2fA1 GLU 376 HB3 0.05 -0.02 -0.04 -0.04 1.99 1.94 1d2fA1 GLU 376 HG2 -0.17 -0.03 0.01 -0.04 2.34 2.11 1d2fA1 GLU 376 HG3 -0.21 0.18 -0.02 -0.04 2.34 2.25 1d2fA1 LYS 377 H 0.08 0.38 -0.20 -0.55 8.42 8.13 1d2fA1 LYS 377 HA 0.06 0.00 0.42 -0.75 4.32 4.04 1d2fA1 LYS 377 HB2 0.15 0.12 0.05 -0.04 1.87 2.15 1d2fA1 LYS 377 HB3 0.08 0.00 0.14 -0.04 1.79 1.98 1d2fA1 LYS 377 HG2 0.05 -0.07 0.05 -0.04 1.46 1.45 1d2fA1 LYS 377 HG3 0.06 0.18 0.17 -0.04 1.46 1.83 1d2fA1 LYS 377 HD2 0.04 -0.06 0.02 -0.04 1.69 1.65 1d2fA1 LYS 377 HD3 0.06 -0.01 0.04 -0.04 1.68 1.73 1d2fA1 LYS 377 HE2 0.06 0.05 0.04 -0.04 2.99 3.09 1d2fA1 LYS 377 HE3 0.04 -0.03 0.03 -0.04 2.99 2.99 1d2fA1 GLY 378 H 0.05 0.31 -0.95 -0.55 8.43 7.29 1d2fA1 GLY 378 HA2 -0.30 0.12 0.65 -0.51 4.01 3.97 1d2fA1 GLY 378 HA3 -0.75 0.05 0.25 -0.51 4.01 3.05 1d2fA1 VAL 379 H -0.06 0.66 0.19 -0.55 8.24 8.48 1d2fA1 VAL 379 HA -0.12 0.02 0.35 -0.75 4.13 3.62 1d2fA1 VAL 379 HB -0.03 -0.01 0.01 -0.04 2.12 2.04 1d2fA1 VAL 379 HG13 0.06 0.03 0.00 -0.04 0.97 1.02 1d2fA1 VAL 379 HG23 0.18 0.04 0.04 -0.04 0.95 1.17 1d2fA1 ALA 380 H 0.01 0.60 -0.19 -0.55 8.40 8.28 1d2fA1 ALA 380 HA 0.01 -0.00 0.35 -0.75 4.34 3.94 1d2fA1 ALA 380 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1d2fA1 GLY 381 H -0.03 0.32 -0.44 -0.55 8.43 7.74 1d2fA1 GLY 381 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 1d2fA1 GLY 381 HA3 -0.01 0.16 0.26 -0.51 4.01 3.91 1d2fA1 LEU 382 H -0.08 0.42 -0.48 -0.55 8.37 7.69 1d2fA1 LEU 382 HA -0.07 0.02 0.39 -0.75 4.35 3.93 1d2fA1 LEU 382 HB2 -0.14 0.10 0.05 -0.04 1.64 1.61 1d2fA1 LEU 382 HB3 -0.10 0.08 -0.01 -0.04 1.64 1.58 1d2fA1 LEU 382 HG -0.14 -0.03 -0.08 -0.04 1.64 1.35 1d2fA1 LEU 382 HD13 -0.20 -0.01 -0.10 -0.04 0.93 0.59 1d2fA1 LEU 382 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.66 1d2fA1 ILE 383 H -0.00 0.50 -0.19 -0.55 8.25 8.01 1d2fA1 ILE 383 HA 0.16 0.04 0.50 -0.75 4.18 4.13 1d2fA1 ILE 383 HB 0.02 0.09 0.20 -0.04 1.89 2.17 1d2fA1 ILE 383 HG12 0.01 0.50 0.11 -0.04 1.49 2.07 1d2fA1 ILE 383 HG13 0.01 -0.06 -0.04 -0.04 1.21 1.08 1d2fA1 ILE 383 HG23 0.06 -0.02 -0.08 -0.04 0.93 0.85 1d2fA1 ILE 383 HD13 0.16 -0.03 -0.10 -0.04 0.88 0.88 1d2fA1 ASN 384 H 0.02 0.58 0.05 -0.55 8.53 8.63 1d2fA1 ASN 384 HA 0.02 -0.01 0.31 -0.75 4.76 4.33 1d2fA1 ASN 384 HB2 0.01 0.11 -0.03 -0.04 2.88 2.93 1d2fA1 ASN 384 HB3 0.01 -0.02 0.06 -0.04 2.79 2.80 1d2fA1 ASN 384 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 1d2fA1 ASN 384 HD22 0.01 0.01 -0.00 -0.04 7.74 7.71 1d2fA1 ALA 385 H 0.00 0.09 -1.33 -0.55 8.40 6.62 1d2fA1 ALA 385 HA -0.00 0.10 0.68 -0.75 4.34 4.37 1d2fA1 ALA 385 HB3 -0.02 0.06 -0.01 -0.04 1.41 1.40 1d2fA1 ILE 386 H -0.02 0.56 0.13 -0.55 8.25 8.37 1d2fA1 ILE 386 HA -0.09 -0.03 0.35 -0.75 4.18 3.65 1d2fA1 ILE 386 HB -0.04 0.04 0.20 -0.04 1.89 2.04 1d2fA1 ILE 386 HG12 -0.23 -0.12 0.01 -0.04 1.49 1.11 1d2fA1 ILE 386 HG13 -0.15 0.40 0.18 -0.04 1.21 1.61 1d2fA1 ILE 386 HG23 -0.52 -0.01 -0.12 -0.04 0.93 0.24 1d2fA1 ILE 386 HD13 -0.47 -0.02 -0.06 -0.04 0.88 0.28 1d2fA1 ARG 387 H 0.10 0.66 -0.07 -0.55 8.46 8.60 1d2fA1 ARG 387 HA 0.10 0.04 0.43 -0.75 4.34 4.16 1d2fA1 ARG 387 HB2 0.06 0.05 -0.01 -0.04 1.90 1.96 1d2fA1 ARG 387 HB3 0.04 -0.02 -0.06 -0.04 1.80 1.72 1d2fA1 ARG 387 HG2 0.09 -0.00 0.01 -0.04 1.67 1.72 1d2fA1 ARG 387 HG3 0.27 0.01 -0.00 -0.04 1.67 1.90 1d2fA1 ARG 387 HD2 0.02 -0.02 -0.14 -0.04 3.22 3.04 1d2fA1 ARG 387 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1d2fA1 ALA 388 H 0.02 0.21 -0.56 -0.55 8.40 7.52 1d2fA1 ALA 388 HA 0.01 -0.01 0.32 -0.75 4.34 3.91 1d2fA1 ALA 388 HB3 0.01 0.07 0.15 -0.04 1.41 1.59 1d2fA1 VAL 389 H -0.00 0.31 -0.71 -0.55 8.24 7.29 1d2fA1 VAL 389 HA -0.00 0.21 1.03 -0.75 4.13 4.62 1d2fA1 VAL 389 HB -0.01 -0.12 0.14 -0.04 2.12 2.08 1d2fA1 VAL 389 HG13 -0.00 0.01 -0.29 -0.04 0.97 0.64 1d2fA1 VAL 389 HG23 -0.03 0.03 -0.10 -0.04 0.95 0.82 1d2fA1 ARG 390 H 0.01 0.35 -0.09 -0.55 8.46 8.18 1d2fA1 ARG 390 HA -0.01 0.07 0.26 -0.75 4.34 3.91 1d2fA1 ARG 390 HB2 0.03 0.05 0.12 -0.04 1.90 2.06 1d2fA1 ARG 390 HB3 0.02 -0.03 0.09 -0.04 1.80 1.84 1d2fA1 ARG 390 HG2 0.05 0.20 0.01 -0.04 1.67 1.89 1d2fA1 ARG 390 HG3 0.11 -0.06 0.01 -0.04 1.67 1.69 1d2fA1 ARG 390 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.13 1d2fA1 ARG 390 HD3 -0.05 -0.07 -0.05 -0.04 3.22 3.00