============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. PHE 18 1.000 14.863 -15.027 -13.764 -99.200 -91.000 PHE 55 1.000 30.365 3.796 -27.194 -99.200 -91.000 HIS 67 0.900 27.663 1.297 -22.837 -99.200 -91.000 HIS 71 0.900 22.018 2.792 -16.851 -99.200 -91.000 PHE 91 1.000 18.558 4.208 -27.014 -99.200 -91.000 TYR 102 0.840 32.493 -6.285 -11.456 -99.200 -91.000 PHE 104 1.000 34.100 -3.477 -1.623 -99.200 -91.000 HIS 137 0.900 9.039 1.056 -7.742 -99.200 -91.000 TYR 149 0.840 18.255 -15.555 -10.951 -99.200 -91.000 HIS 171 0.900 8.034 -8.928 -3.487 -99.200 -91.000 PHE 177 1.000 15.980 2.131 -5.342 -99.200 -91.000 HIS 179 0.900 22.379 -6.684 -3.614 -99.200 -91.000 TYR 183 0.840 28.523 -3.730 -4.308 -99.200 -91.000 TYR 190 0.840 38.566 -2.076 1.374 -99.200 -91.000 PHE 191 1.000 37.587 2.274 -1.134 -99.200 -91.000 TYR 195 0.840 41.834 4.623 0.670 -99.200 -91.000 TYR 206 0.840 37.810 -5.990 24.497 -99.200 -91.000 HIS 211 0.900 32.309 -13.143 23.507 -99.200 -91.000 TYR 218 0.840 30.466 3.274 10.872 -99.200 -91.000 PHE 235 1.000 29.793 -1.580 21.007 -99.200 -91.000 TRP 245 1.040 30.253 15.335 24.568 -99.200 -91.000 TRP6 245 1.020 31.788 16.811 25.563 -99.200 -91.000 PHE 263 1.000 27.493 7.817 31.931 -99.200 -91.000 HIS 265 0.900 29.415 -2.788 33.665 -99.200 -91.000 HIS 288 0.900 40.924 17.901 53.854 -99.200 -91.000 HIS 291 0.900 38.263 22.069 49.946 -99.200 -91.000 TYR 301 0.840 36.218 12.074 38.083 -99.200 -91.000 PHE 313 1.000 38.332 -0.975 40.781 -99.200 -91.000 PHE 316 1.000 35.898 6.539 28.710 -99.200 -91.000 TYR 344 0.840 41.813 15.353 27.645 -99.200 -91.000 TYR 360 0.840 42.521 7.285 32.058 -99.200 -91.000 TYR 369 0.840 28.836 14.800 16.847 -99.200 -91.000 TYR 380 0.840 17.177 -12.752 17.241 -99.200 -91.000 PHE 398 1.000 13.313 21.440 36.933 -99.200 -91.000 TYR 425 0.840 22.106 11.844 28.323 -99.200 -91.000 TYR 433 0.840 16.597 9.325 46.200 -99.200 -91.000 HIS 451 0.900 10.808 -3.654 44.510 -99.200 -91.000 TRP 463 1.040 26.912 11.861 48.635 -99.200 -91.000 TRP6 463 1.020 25.668 13.621 49.586 -99.200 -91.000 TRP 464 1.040 22.845 12.383 55.521 -99.200 -91.000 TRP6 464 1.020 24.034 14.430 55.521 -99.200 -91.000 HIS 467 0.900 28.275 13.839 52.910 -99.200 -91.000 HIS 468 0.900 27.654 9.377 61.862 -99.200 -91.000 PHE 476 1.000 39.871 3.864 56.067 -99.200 -91.000 TYR 492 0.840 31.067 2.622 59.694 -99.200 -91.000 TRP 506 1.040 35.383 -2.668 57.517 -99.200 -91.000 TRP6 506 1.020 34.814 -1.716 59.607 -99.200 -91.000 PHE 510 1.000 38.547 1.130 59.450 -99.200 -91.000 TRP 525 1.040 24.511 11.154 58.855 -99.200 -91.000 TRP6 525 1.020 25.409 13.134 59.798 -99.200 -91.000 PHE 539 1.000 3.012 6.663 35.584 -99.200 -91.000 PHE 540 1.000 8.069 9.342 42.083 -99.200 -91.000 PHE 542 1.000 0.546 1.822 43.411 -99.200 -91.000 PHE 556 1.000 13.620 21.617 47.021 -99.200 -91.000 HIS 582 0.900 2.960 14.855 38.876 -99.200 -91.000 PHE 588 1.000 10.565 4.278 31.069 -99.200 -91.000 HIS 589 0.900 20.256 6.273 27.878 -99.200 -91.000 HIS 590 0.900 15.943 0.478 28.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b1iA1 ARG 4 HA -0.00 -0.11 0.19 -0.75 4.34 3.67 2b1iA1 ARG 4 HB2 0.00 -0.01 -0.07 -0.04 1.90 1.78 2b1iA1 ARG 4 HB3 0.01 0.02 -0.04 -0.04 1.80 1.75 2b1iA1 ARG 4 HG2 0.00 -0.02 0.02 -0.04 1.67 1.62 2b1iA1 ARG 4 HG3 0.01 -0.00 -0.02 -0.04 1.67 1.62 2b1iA1 ARG 4 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2b1iA1 ARG 4 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 2b1iA1 GLN 5 H -0.00 0.03 0.07 -0.55 8.47 8.02 2b1iA1 GLN 5 HA -0.01 0.10 0.59 -0.75 4.36 4.28 2b1iA1 GLN 5 HB2 -0.01 0.01 0.11 -0.04 2.15 2.22 2b1iA1 GLN 5 HB3 -0.01 -0.07 0.16 -0.04 2.02 2.05 2b1iA1 GLN 5 HG2 -0.01 -0.09 -0.07 -0.04 2.40 2.18 2b1iA1 GLN 5 HG3 -0.02 0.13 -0.44 -0.04 2.39 2.03 2b1iA1 GLN 5 HE21 -0.03 -0.02 -0.14 -0.04 6.97 6.74 2b1iA1 GLN 5 HE22 -0.02 0.06 0.11 -0.04 7.69 7.80 2b1iA1 GLN 6 H -0.02 0.20 0.30 -0.55 8.47 8.40 2b1iA1 GLN 6 HA -0.02 0.24 0.91 -0.75 4.36 4.74 2b1iA1 GLN 6 HB2 -0.02 0.02 0.13 -0.04 2.15 2.23 2b1iA1 GLN 6 HB3 -0.03 -0.08 0.10 -0.04 2.02 1.97 2b1iA1 GLN 6 HG2 -0.01 -0.04 -0.00 -0.04 2.40 2.31 2b1iA1 GLN 6 HG3 -0.01 0.16 0.00 -0.04 2.39 2.50 2b1iA1 GLN 6 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 2b1iA1 GLN 6 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 2b1iA1 LEU 7 H -0.03 0.46 0.42 -0.55 8.37 8.67 2b1iA1 LEU 7 HA -0.05 0.15 0.90 -0.75 4.35 4.60 2b1iA1 LEU 7 HB2 -0.05 -0.05 -0.02 -0.04 1.64 1.48 2b1iA1 LEU 7 HB3 -0.05 0.00 -0.06 -0.04 1.64 1.48 2b1iA1 LEU 7 HG -0.02 0.08 -0.31 -0.04 1.64 1.35 2b1iA1 LEU 7 HD13 -0.03 -0.01 -0.24 -0.04 0.93 0.61 2b1iA1 LEU 7 HD23 -0.03 -0.02 -0.19 -0.04 0.89 0.61 2b1iA1 ALA 8 H -0.08 0.90 0.25 -0.55 8.40 8.93 2b1iA1 ALA 8 HA -0.09 0.22 0.90 -0.75 4.34 4.61 2b1iA1 ALA 8 HB3 -0.15 -0.01 -0.04 -0.04 1.41 1.17 2b1iA1 LEU 9 H -0.08 0.62 0.27 -0.55 8.37 8.63 2b1iA1 LEU 9 HA -0.07 0.20 0.92 -0.75 4.35 4.65 2b1iA1 LEU 9 HB2 -0.08 0.03 0.01 -0.04 1.64 1.56 2b1iA1 LEU 9 HB3 -0.08 0.05 0.17 -0.04 1.64 1.73 2b1iA1 LEU 9 HG -0.07 -0.07 -0.34 -0.04 1.64 1.12 2b1iA1 LEU 9 HD13 -0.07 -0.00 -0.16 -0.04 0.93 0.66 2b1iA1 LEU 9 HD23 -0.13 -0.00 -0.08 -0.04 0.89 0.64 2b1iA1 LEU 10 H -0.05 0.83 0.42 -0.55 8.37 9.02 2b1iA1 LEU 10 HA -0.04 0.33 1.05 -0.75 4.35 4.94 2b1iA1 LEU 10 HB2 -0.04 -0.08 0.04 -0.04 1.64 1.53 2b1iA1 LEU 10 HB3 -0.04 -0.05 -0.02 -0.04 1.64 1.49 2b1iA1 LEU 10 HG -0.09 0.14 -0.16 -0.04 1.64 1.49 2b1iA1 LEU 10 HD13 -0.12 -0.02 -0.13 -0.04 0.93 0.63 2b1iA1 LEU 10 HD23 -0.14 -0.02 -0.52 -0.04 0.89 0.17 2b1iA1 SER 11 H -0.02 0.84 0.22 -0.55 8.46 8.96 2b1iA1 SER 11 HA -0.00 -0.05 0.52 -0.75 4.49 4.20 2b1iA1 SER 11 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.91 2b1iA1 SER 11 HB3 -0.02 -0.14 0.17 -0.04 3.93 3.90 2b1iA1 VAL 12 H 0.03 0.20 0.06 -0.55 8.24 7.98 2b1iA1 VAL 12 HA 0.02 0.09 1.07 -0.75 4.13 4.56 2b1iA1 VAL 12 HB 0.08 0.12 -0.00 -0.04 2.12 2.28 2b1iA1 VAL 12 HG13 0.09 -0.03 -0.36 -0.04 0.97 0.63 2b1iA1 VAL 12 HG23 0.07 -0.02 -0.18 -0.04 0.95 0.78 2b1iA1 SER 13 H 0.04 0.36 0.06 -0.55 8.46 8.38 2b1iA1 SER 13 HA 0.10 0.12 0.76 -0.75 4.49 4.72 2b1iA1 SER 13 HB2 0.11 0.14 -0.12 -0.04 3.95 4.04 2b1iA1 SER 13 HB3 0.14 0.02 0.02 -0.04 3.93 4.07 2b1iA1 GLU 14 H 0.05 0.06 -0.03 -0.55 8.60 8.14 2b1iA1 GLU 14 HA 0.04 0.19 0.89 -0.75 4.29 4.66 2b1iA1 GLU 14 HB2 0.03 0.07 0.06 -0.04 2.09 2.22 2b1iA1 GLU 14 HB3 0.02 0.00 0.16 -0.04 1.99 2.13 2b1iA1 GLU 14 HG2 -0.01 0.05 0.02 -0.04 2.34 2.37 2b1iA1 GLU 14 HG3 0.01 -0.12 -0.13 -0.04 2.34 2.06 2b1iA1 LYS 15 H 0.05 0.24 0.02 -0.55 8.42 8.17 2b1iA1 LYS 15 HA 0.08 0.14 0.30 -0.75 4.32 4.09 2b1iA1 LYS 15 HB2 0.04 0.03 0.00 -0.04 1.87 1.90 2b1iA1 LYS 15 HB3 0.05 -0.01 0.08 -0.04 1.79 1.87 2b1iA1 LYS 15 HG2 0.05 0.06 -0.15 -0.04 1.46 1.38 2b1iA1 LYS 15 HG3 0.04 0.05 -0.04 -0.04 1.46 1.46 2b1iA1 LYS 15 HD2 0.04 -0.04 -0.08 -0.04 1.69 1.58 2b1iA1 LYS 15 HD3 0.05 -0.00 -0.36 -0.04 1.68 1.34 2b1iA1 LYS 15 HE2 0.05 -0.13 -0.17 -0.04 2.99 2.70 2b1iA1 LYS 15 HE3 0.06 0.08 -0.06 -0.04 2.99 3.02 2b1iA1 ALA 16 H 0.05 0.06 -0.42 -0.55 8.40 7.54 2b1iA1 ALA 16 HA 0.05 0.07 0.52 -0.75 4.34 4.23 2b1iA1 ALA 16 HB3 0.01 0.03 0.03 -0.04 1.41 1.43 2b1iA1 GLY 17 H 0.08 0.17 0.14 -0.55 8.43 8.28 2b1iA1 GLY 17 HA2 0.14 0.03 0.24 -0.51 4.01 3.91 2b1iA1 GLY 17 HA3 0.21 0.15 0.43 -0.51 4.01 4.29 2b1iA1 LEU 18 H 0.16 0.30 -0.51 -0.55 8.37 7.78 2b1iA1 LEU 18 HA -0.00 0.09 0.13 -0.75 4.35 3.82 2b1iA1 LEU 18 HB2 0.13 0.04 -0.13 -0.04 1.64 1.63 2b1iA1 LEU 18 HB3 0.07 0.08 0.07 -0.04 1.64 1.81 2b1iA1 LEU 18 HG 0.00 0.01 -0.29 -0.04 1.64 1.32 2b1iA1 LEU 18 HD13 -0.00 -0.00 -0.12 -0.04 0.93 0.76 2b1iA1 LEU 18 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 2b1iA1 VAL 19 H 0.06 0.18 0.03 -0.55 8.24 7.96 2b1iA1 VAL 19 HA 0.01 0.12 0.32 -0.75 4.13 3.83 2b1iA1 VAL 19 HB 0.02 0.11 -0.05 -0.04 2.12 2.17 2b1iA1 VAL 19 HG13 0.02 0.03 0.02 -0.04 0.97 0.99 2b1iA1 VAL 19 HG23 0.04 -0.02 0.02 -0.04 0.95 0.96 2b1iA1 GLU 20 H 0.07 0.03 -0.42 -0.55 8.60 7.73 2b1iA1 GLU 20 HA 0.04 0.15 0.37 -0.75 4.29 4.10 2b1iA1 GLU 20 HB2 0.08 -0.03 -0.03 -0.04 2.09 2.06 2b1iA1 GLU 20 HB3 0.07 0.07 -0.04 -0.04 1.99 2.05 2b1iA1 GLU 20 HG2 0.04 -0.07 -0.05 -0.04 2.34 2.22 2b1iA1 GLU 20 HG3 0.04 0.05 -0.03 -0.04 2.34 2.35 2b1iA1 PHE 21 H 0.15 0.18 -0.23 -0.55 8.34 7.89 2b1iA1 PHE 21 HA -0.07 0.11 0.56 -0.75 4.62 4.46 2b1iA1 PHE 21 HB2 -0.30 0.24 0.15 -0.04 3.15 3.20 2b1iA1 PHE 21 HB3 -0.40 0.05 0.13 -0.04 3.06 2.79 2b1iA1 PHE 21 HD2 -0.55 0.00 -0.03 -0.04 7.28 6.66 2b1iA1 PHE 21 HE2 -0.12 -0.02 -0.07 -0.04 7.38 7.14 2b1iA1 PHE 21 HZ -0.03 0.00 -0.12 -0.04 7.32 7.13 2b1iA1 ALA 22 H -0.03 0.67 -0.08 -0.55 8.40 8.42 2b1iA1 ALA 22 HA -0.27 0.02 0.29 -0.75 4.34 3.62 2b1iA1 ALA 22 HB3 -0.08 0.02 -0.00 -0.04 1.41 1.31 2b1iA1 ARG 23 H -0.03 0.44 -0.16 -0.55 8.46 8.16 2b1iA1 ARG 23 HA -0.04 0.06 0.51 -0.75 4.34 4.11 2b1iA1 ARG 23 HB2 -0.01 0.08 0.12 -0.04 1.90 2.05 2b1iA1 ARG 23 HB3 0.00 0.06 0.09 -0.04 1.80 1.91 2b1iA1 ARG 23 HG2 -0.01 0.01 -0.15 -0.04 1.67 1.48 2b1iA1 ARG 23 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 2b1iA1 ARG 23 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 2b1iA1 ARG 23 HD3 0.00 0.00 -0.03 -0.04 3.22 3.16 2b1iA1 SER 24 H -0.02 0.35 -0.37 -0.55 8.46 7.87 2b1iA1 SER 24 HA -0.02 0.04 0.35 -0.75 4.49 4.11 2b1iA1 SER 24 HB2 0.03 0.06 0.11 -0.04 3.95 4.11 2b1iA1 SER 24 HB3 0.04 -0.02 0.04 -0.04 3.93 3.95 2b1iA1 LEU 25 H -0.23 0.49 -0.16 -0.55 8.37 7.93 2b1iA1 LEU 25 HA -0.19 0.08 0.48 -0.75 4.35 3.96 2b1iA1 LEU 25 HB2 -0.31 0.03 0.14 -0.04 1.64 1.47 2b1iA1 LEU 25 HB3 -0.25 -0.03 -0.08 -0.04 1.64 1.24 2b1iA1 LEU 25 HG -1.02 0.15 -0.12 -0.04 1.64 0.60 2b1iA1 LEU 25 HD13 -0.62 -0.04 -0.16 -0.04 0.93 0.07 2b1iA1 LEU 25 HD23 -0.37 -0.00 -0.10 -0.04 0.89 0.37 2b1iA1 ASN 26 H -0.12 0.81 0.11 -0.55 8.53 8.79 2b1iA1 ASN 26 HA -0.07 0.25 0.61 -0.75 4.76 4.79 2b1iA1 ASN 26 HB2 -0.07 -0.02 0.17 -0.04 2.88 2.92 2b1iA1 ASN 26 HB3 -0.06 0.04 0.20 -0.04 2.79 2.93 2b1iA1 ASN 26 HD21 -0.03 -0.08 0.07 -0.04 7.03 6.95 2b1iA1 ASN 26 HD22 -0.05 0.19 0.19 -0.04 7.74 8.03 2b1iA1 ALA 27 H -0.06 0.54 -0.28 -0.55 8.40 8.05 2b1iA1 ALA 27 HA -0.03 -0.00 0.41 -0.75 4.34 3.97 2b1iA1 ALA 27 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.44 2b1iA1 LEU 28 H -0.06 0.34 -0.65 -0.55 8.37 7.46 2b1iA1 LEU 28 HA -0.03 0.08 0.75 -0.75 4.35 4.40 2b1iA1 LEU 28 HB2 -0.06 0.18 0.14 -0.04 1.64 1.86 2b1iA1 LEU 28 HB3 -0.04 -0.00 0.09 -0.04 1.64 1.64 2b1iA1 LEU 28 HG -0.04 0.17 0.01 -0.04 1.64 1.75 2b1iA1 LEU 28 HD13 -0.06 -0.06 -0.04 -0.04 0.93 0.74 2b1iA1 LEU 28 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.68 2b1iA1 GLY 29 H -0.04 0.51 -0.18 -0.55 8.43 8.18 2b1iA1 GLY 29 HA2 -0.03 0.01 0.31 -0.51 4.01 3.79 2b1iA1 GLY 29 HA3 -0.03 0.08 0.72 -0.51 4.01 4.27 2b1iA1 LEU 30 H -0.06 0.28 0.11 -0.55 8.37 8.15 2b1iA1 LEU 30 HA -0.05 0.32 0.87 -0.75 4.35 4.73 2b1iA1 LEU 30 HB2 -0.10 0.03 -0.16 -0.04 1.64 1.36 2b1iA1 LEU 30 HB3 -0.09 -0.11 -0.24 -0.04 1.64 1.15 2b1iA1 LEU 30 HG -0.06 0.09 -0.26 -0.04 1.64 1.36 2b1iA1 LEU 30 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 2b1iA1 LEU 30 HD23 -0.05 0.03 -0.28 -0.04 0.89 0.54 2b1iA1 GLY 31 H -0.05 0.65 0.26 -0.55 8.43 8.75 2b1iA1 GLY 31 HA2 -0.04 0.08 0.60 -0.51 4.01 4.13 2b1iA1 GLY 31 HA3 -0.04 0.02 0.25 -0.51 4.01 3.74 2b1iA1 LEU 32 H -0.05 0.26 0.22 -0.55 8.37 8.25 2b1iA1 LEU 32 HA -0.08 0.20 0.74 -0.75 4.35 4.45 2b1iA1 LEU 32 HB2 -0.05 0.08 0.34 -0.04 1.64 1.97 2b1iA1 LEU 32 HB3 -0.07 -0.09 -0.01 -0.04 1.64 1.43 2b1iA1 LEU 32 HG -0.07 0.13 0.12 -0.04 1.64 1.78 2b1iA1 LEU 32 HD13 -0.06 0.02 -0.17 -0.04 0.93 0.67 2b1iA1 LEU 32 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.64 2b1iA1 ILE 33 H -0.06 0.78 0.43 -0.55 8.25 8.84 2b1iA1 ILE 33 HA -0.04 0.42 1.00 -0.75 4.18 4.81 2b1iA1 ILE 33 HB -0.06 -0.16 0.01 -0.04 1.89 1.64 2b1iA1 ILE 33 HG12 -0.05 0.04 -0.18 -0.04 1.49 1.26 2b1iA1 ILE 33 HG13 -0.06 0.15 -0.11 -0.04 1.21 1.15 2b1iA1 ILE 33 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.70 2b1iA1 ILE 33 HD13 -0.07 -0.03 -0.17 -0.04 0.88 0.57 2b1iA1 ALA 34 H -0.03 0.41 0.24 -0.55 8.40 8.48 2b1iA1 ALA 34 HA -0.03 0.28 0.91 -0.75 4.34 4.74 2b1iA1 ALA 34 HB3 -0.02 -0.03 -0.12 -0.04 1.41 1.20 2b1iA1 SER 35 H -0.01 0.28 0.26 -0.55 8.46 8.44 2b1iA1 SER 35 HA 0.01 0.07 0.76 -0.75 4.49 4.57 2b1iA1 SER 35 HB2 0.04 -0.05 0.17 -0.04 3.95 4.06 2b1iA1 SER 35 HB3 0.02 0.06 0.14 -0.04 3.93 4.10 2b1iA1 GLY 36 H 0.03 0.16 0.20 -0.55 8.43 8.28 2b1iA1 GLY 36 HA2 0.01 0.11 0.28 -0.51 4.01 3.91 2b1iA1 GLY 36 HA3 0.03 0.10 0.40 -0.51 4.01 4.03 2b1iA1 GLY 37 H 0.04 0.10 0.01 -0.55 8.43 8.03 2b1iA1 GLY 37 HA2 0.03 0.12 0.35 -0.51 4.01 3.99 2b1iA1 GLY 37 HA3 0.04 0.10 0.28 -0.51 4.01 3.93 2b1iA1 THR 38 H 0.03 0.02 -0.29 -0.55 8.28 7.49 2b1iA1 THR 38 HA 0.02 0.11 0.51 -0.75 4.39 4.28 2b1iA1 THR 38 HB 0.01 0.07 0.10 -0.04 4.32 4.45 2b1iA1 THR 38 HG23 0.00 0.01 -0.29 -0.04 1.22 0.90 2b1iA1 ALA 39 H 0.00 0.71 -0.10 -0.55 8.40 8.47 2b1iA1 ALA 39 HA -0.01 0.05 0.34 -0.75 4.34 3.97 2b1iA1 ALA 39 HB3 -0.00 0.03 -0.09 -0.04 1.41 1.31 2b1iA1 THR 40 H 0.01 0.78 -0.02 -0.55 8.28 8.50 2b1iA1 THR 40 HA 0.00 0.02 0.37 -0.75 4.39 4.04 2b1iA1 THR 40 HB 0.01 0.08 0.13 -0.04 4.32 4.50 2b1iA1 THR 40 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 2b1iA1 ALA 41 H 0.01 0.38 -0.42 -0.55 8.40 7.83 2b1iA1 ALA 41 HA 0.01 0.02 0.38 -0.75 4.34 4.00 2b1iA1 ALA 41 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 2b1iA1 LEU 42 H 0.00 0.55 -0.03 -0.55 8.37 8.34 2b1iA1 LEU 42 HA -0.00 0.00 0.47 -0.75 4.35 4.07 2b1iA1 LEU 42 HB2 -0.02 0.10 -0.03 -0.04 1.64 1.65 2b1iA1 LEU 42 HB3 -0.02 -0.01 -0.06 -0.04 1.64 1.51 2b1iA1 LEU 42 HG -0.01 0.24 -0.01 -0.04 1.64 1.81 2b1iA1 LEU 42 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.65 2b1iA1 LEU 42 HD23 -0.02 -0.04 -0.18 -0.04 0.89 0.62 2b1iA1 ARG 43 H -0.00 0.68 -0.15 -0.55 8.46 8.44 2b1iA1 ARG 43 HA -0.01 0.15 0.60 -0.75 4.34 4.33 2b1iA1 ARG 43 HB2 -0.01 0.03 0.02 -0.04 1.90 1.90 2b1iA1 ARG 43 HB3 -0.00 0.02 0.05 -0.04 1.80 1.82 2b1iA1 ARG 43 HG2 -0.00 -0.02 -0.06 -0.04 1.67 1.55 2b1iA1 ARG 43 HG3 -0.01 0.03 0.11 -0.04 1.67 1.77 2b1iA1 ARG 43 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.08 2b1iA1 ARG 43 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 2b1iA1 ASP 44 H 0.00 0.46 -0.20 -0.55 8.40 8.12 2b1iA1 ASP 44 HA 0.00 0.06 0.58 -0.75 4.63 4.52 2b1iA1 ASP 44 HB2 0.01 0.11 0.12 -0.04 2.71 2.91 2b1iA1 ASP 44 HB3 0.01 -0.07 0.10 -0.04 2.70 2.69 2b1iA1 ALA 45 H 0.00 0.18 -0.50 -0.55 8.40 7.53 2b1iA1 ALA 45 HA 0.00 0.06 0.51 -0.75 4.34 4.17 2b1iA1 ALA 45 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2b1iA1 GLY 46 H -0.00 0.19 -0.52 -0.55 8.43 7.56 2b1iA1 GLY 46 HA2 -0.00 0.04 0.25 -0.51 4.01 3.79 2b1iA1 GLY 46 HA3 -0.00 0.06 0.53 -0.51 4.01 4.09 2b1iA1 LEU 47 H -0.01 0.28 0.10 -0.55 8.37 8.19 2b1iA1 LEU 47 HA -0.02 0.24 0.89 -0.75 4.35 4.71 2b1iA1 LEU 47 HB2 -0.02 0.16 -0.01 -0.04 1.64 1.73 2b1iA1 LEU 47 HB3 -0.03 0.00 -0.28 -0.04 1.64 1.29 2b1iA1 LEU 47 HG -0.03 0.06 -0.05 -0.04 1.64 1.58 2b1iA1 LEU 47 HD13 -0.01 0.02 -0.31 -0.04 0.93 0.59 2b1iA1 LEU 47 HD23 -0.03 -0.04 -0.13 -0.04 0.89 0.65 2b1iA1 PRO 48 HA -0.02 0.07 0.56 -0.51 4.44 4.54 2b1iA1 PRO 48 HB2 -0.02 0.01 0.06 -0.04 2.28 2.29 2b1iA1 PRO 48 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 2b1iA1 PRO 48 HG2 -0.03 0.03 0.17 -0.04 2.03 2.16 2b1iA1 PRO 48 HG3 -0.02 0.06 0.09 -0.04 2.03 2.11 2b1iA1 PRO 48 HD2 -0.03 0.07 0.16 -0.04 3.68 3.84 2b1iA1 PRO 48 HD3 -0.02 0.18 0.17 -0.04 3.65 3.94 2b1iA1 VAL 49 H -0.02 0.31 0.23 -0.55 8.24 8.21 2b1iA1 VAL 49 HA -0.03 0.22 0.87 -0.75 4.13 4.44 2b1iA1 VAL 49 HB -0.03 0.00 -0.25 -0.04 2.12 1.80 2b1iA1 VAL 49 HG13 -0.02 0.04 -0.14 -0.04 0.97 0.81 2b1iA1 VAL 49 HG23 -0.03 -0.02 -0.36 -0.04 0.95 0.50 2b1iA1 ARG 50 H -0.03 0.61 0.28 -0.55 8.46 8.76 2b1iA1 ARG 50 HA -0.02 0.16 1.05 -0.75 4.34 4.78 2b1iA1 ARG 50 HB2 -0.02 0.00 0.04 -0.04 1.90 1.88 2b1iA1 ARG 50 HB3 -0.02 0.02 0.02 -0.04 1.80 1.79 2b1iA1 ARG 50 HG2 -0.02 0.00 -0.02 -0.04 1.67 1.59 2b1iA1 ARG 50 HG3 -0.03 -0.01 -0.02 -0.04 1.67 1.57 2b1iA1 ARG 50 HD2 -0.02 0.01 -0.11 -0.04 3.22 3.07 2b1iA1 ARG 50 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.10 2b1iA1 ASP 51 H -0.01 0.13 0.13 -0.55 8.40 8.09 2b1iA1 ASP 51 HA -0.02 0.25 0.58 -0.75 4.63 4.69 2b1iA1 ASP 51 HB2 -0.01 0.05 0.12 -0.04 2.71 2.82 2b1iA1 ASP 51 HB3 -0.01 -0.17 0.09 -0.04 2.70 2.56 2b1iA1 VAL 52 H -0.02 0.44 0.27 -0.55 8.24 8.37 2b1iA1 VAL 52 HA -0.06 0.13 0.47 -0.75 4.13 3.93 2b1iA1 VAL 52 HB -0.03 -0.10 0.13 -0.04 2.12 2.08 2b1iA1 VAL 52 HG13 -0.09 0.04 -0.09 -0.04 0.97 0.79 2b1iA1 VAL 52 HG23 -0.04 0.01 -0.28 -0.04 0.95 0.60 2b1iA1 SER 53 H -0.03 0.02 0.01 -0.55 8.46 7.92 2b1iA1 SER 53 HA -0.04 0.53 0.47 -0.75 4.49 4.69 2b1iA1 SER 53 HB2 -0.01 -0.11 0.01 -0.04 3.95 3.80 2b1iA1 SER 53 HB3 -0.01 0.09 -0.15 -0.04 3.93 3.82 2b1iA1 ASP 54 H -0.03 0.26 -0.62 -0.55 8.40 7.47 2b1iA1 ASP 54 HA -0.02 0.19 0.89 -0.75 4.63 4.94 2b1iA1 ASP 54 HB2 -0.01 0.06 0.12 -0.04 2.71 2.84 2b1iA1 ASP 54 HB3 -0.01 -0.07 -0.06 -0.04 2.70 2.52 2b1iA1 LEU 55 H -0.04 0.61 0.07 -0.55 8.37 8.46 2b1iA1 LEU 55 HA 0.00 0.23 0.87 -0.75 4.35 4.70 2b1iA1 LEU 55 HB2 -0.04 0.00 0.08 -0.04 1.64 1.64 2b1iA1 LEU 55 HB3 -0.07 -0.09 0.01 -0.04 1.64 1.45 2b1iA1 LEU 55 HG -0.01 0.07 0.07 -0.04 1.64 1.73 2b1iA1 LEU 55 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2b1iA1 LEU 55 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 2b1iA1 THR 56 H -0.07 0.36 0.06 -0.55 8.28 8.09 2b1iA1 THR 56 HA -0.03 0.07 0.46 -0.75 4.39 4.14 2b1iA1 THR 56 HB -0.21 -0.01 -0.03 -0.04 4.32 4.03 2b1iA1 THR 56 HG23 -0.23 -0.03 -0.08 -0.04 1.22 0.84 2b1iA1 GLY 57 H -0.01 0.18 -0.17 -0.55 8.43 7.89 2b1iA1 GLY 57 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 2b1iA1 GLY 57 HA3 0.03 0.14 0.64 -0.51 4.01 4.31 2b1iA1 PHE 58 H 0.04 -0.02 -0.11 -0.55 8.34 7.70 2b1iA1 PHE 58 HA -0.01 0.24 0.88 -0.75 4.62 4.97 2b1iA1 PHE 58 HB2 -0.21 -0.10 -0.14 -0.04 3.15 2.67 2b1iA1 PHE 58 HB3 -0.02 0.06 -0.18 -0.04 3.06 2.88 2b1iA1 PHE 58 HD2 0.10 0.07 -0.13 -0.04 7.28 7.28 2b1iA1 PHE 58 HE2 0.07 -0.02 -0.03 -0.04 7.38 7.36 2b1iA1 PHE 58 HZ 0.06 -0.02 -0.02 -0.04 7.32 7.30 2b1iA1 PRO 59 HA 0.04 -0.01 0.62 -0.51 4.44 4.58 2b1iA1 PRO 59 HB2 0.06 0.19 0.06 -0.04 2.28 2.54 2b1iA1 PRO 59 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2b1iA1 PRO 59 HG2 0.12 -0.01 -0.06 -0.04 2.03 2.04 2b1iA1 PRO 59 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 2b1iA1 PRO 59 HD2 0.07 0.08 0.18 -0.04 3.68 3.96 2b1iA1 PRO 59 HD3 -0.16 0.22 0.18 -0.04 3.65 3.86 2b1iA1 GLU 60 H 0.06 0.01 0.24 -0.55 8.60 8.37 2b1iA1 GLU 60 HA 0.14 0.31 0.88 -0.75 4.29 4.86 2b1iA1 GLU 60 HB2 0.06 -0.03 0.20 -0.04 2.09 2.28 2b1iA1 GLU 60 HB3 0.08 0.01 0.19 -0.04 1.99 2.22 2b1iA1 GLU 60 HG2 0.08 0.11 0.25 -0.04 2.34 2.74 2b1iA1 GLU 60 HG3 0.05 -0.03 0.23 -0.04 2.34 2.55 2b1iA1 MET 61 H 0.11 0.43 0.28 -0.55 8.47 8.74 2b1iA1 MET 61 HA 0.07 0.15 0.81 -0.75 4.52 4.79 2b1iA1 MET 61 HB2 0.08 -0.06 0.13 -0.04 2.15 2.26 2b1iA1 MET 61 HB3 0.12 0.14 -0.26 -0.04 2.03 1.99 2b1iA1 MET 61 HG2 0.12 0.01 -0.02 -0.04 2.63 2.69 2b1iA1 MET 61 HG3 0.07 -0.02 -0.20 -0.04 2.56 2.37 2b1iA1 MET 61 HE3 0.36 0.04 -0.08 -0.04 2.10 2.38 2b1iA1 LEU 62 H 0.05 0.22 0.16 -0.55 8.37 8.26 2b1iA1 LEU 62 HA 0.04 0.10 0.33 -0.75 4.35 4.07 2b1iA1 LEU 62 HB2 0.05 0.02 0.08 -0.04 1.64 1.75 2b1iA1 LEU 62 HB3 0.04 0.09 0.16 -0.04 1.64 1.89 2b1iA1 LEU 62 HG 0.05 -0.12 -0.29 -0.04 1.64 1.24 2b1iA1 LEU 62 HD13 0.03 0.02 -0.09 -0.04 0.93 0.85 2b1iA1 LEU 62 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 2b1iA1 GLY 63 H 0.04 0.06 -0.11 -0.55 8.43 7.88 2b1iA1 GLY 63 HA2 0.03 0.03 0.27 -0.51 4.01 3.83 2b1iA1 GLY 63 HA3 0.03 0.15 0.48 -0.51 4.01 4.16 2b1iA1 GLY 64 H 0.06 0.02 -0.35 -0.55 8.43 7.61 2b1iA1 GLY 64 HA2 0.08 -0.06 0.23 -0.51 4.01 3.76 2b1iA1 GLY 64 HA3 0.09 0.08 0.30 -0.51 4.01 3.97 2b1iA1 ARG 65 H 0.07 0.31 -0.53 -0.55 8.46 7.75 2b1iA1 ARG 65 HA 0.13 0.06 0.49 -0.75 4.34 4.27 2b1iA1 ARG 65 HB2 0.06 0.08 0.12 -0.04 1.90 2.11 2b1iA1 ARG 65 HB3 0.06 -0.06 0.04 -0.04 1.80 1.79 2b1iA1 ARG 65 HG2 0.09 -0.02 0.09 -0.04 1.67 1.79 2b1iA1 ARG 65 HG3 0.07 0.11 0.04 -0.04 1.67 1.85 2b1iA1 ARG 65 HD2 0.05 0.06 0.07 -0.04 3.22 3.36 2b1iA1 ARG 65 HD3 0.05 -0.06 0.03 -0.04 3.22 3.20 2b1iA1 VAL 66 H 0.07 0.33 -0.26 -0.55 8.24 7.84 2b1iA1 VAL 66 HA 0.01 0.06 0.85 -0.75 4.13 4.30 2b1iA1 VAL 66 HB 0.06 -0.08 0.11 -0.04 2.12 2.17 2b1iA1 VAL 66 HG13 -0.11 0.02 -0.09 -0.04 0.97 0.74 2b1iA1 VAL 66 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.76 2b1iA1 LYS 67 H 0.06 -0.08 0.12 -0.55 8.42 7.97 2b1iA1 LYS 67 HA 0.14 0.22 0.99 -0.75 4.32 4.92 2b1iA1 LYS 67 HB2 0.05 -0.07 0.11 -0.04 1.87 1.92 2b1iA1 LYS 67 HB3 0.06 -0.09 0.07 -0.04 1.79 1.80 2b1iA1 LYS 67 HG2 0.08 -0.10 0.06 -0.04 1.46 1.46 2b1iA1 LYS 67 HG3 0.10 0.14 -0.48 -0.04 1.46 1.18 2b1iA1 LYS 67 HD2 0.12 0.17 0.03 -0.04 1.69 1.96 2b1iA1 LYS 67 HD3 0.05 -0.12 0.02 -0.04 1.68 1.60 2b1iA1 LYS 67 HE2 0.14 -0.06 0.02 -0.04 2.99 3.05 2b1iA1 LYS 67 HE3 0.10 -0.15 0.06 -0.04 2.99 2.96 2b1iA1 THR 68 H 0.07 -0.00 0.16 -0.55 8.28 7.95 2b1iA1 THR 68 HA 0.22 0.29 0.87 -0.75 4.39 5.01 2b1iA1 THR 68 HB -0.05 0.09 0.12 -0.04 4.32 4.44 2b1iA1 THR 68 HG23 -0.01 -0.00 -0.17 -0.04 1.22 1.00 2b1iA1 LEU 69 H -0.07 -0.03 -0.08 -0.55 8.37 7.64 2b1iA1 LEU 69 HA 0.08 0.15 0.60 -0.75 4.35 4.44 2b1iA1 LEU 69 HB2 -0.23 -0.02 0.19 -0.04 1.64 1.54 2b1iA1 LEU 69 HB3 -0.16 0.11 0.11 -0.04 1.64 1.66 2b1iA1 LEU 69 HG 0.00 -0.25 0.02 -0.04 1.64 1.37 2b1iA1 LEU 69 HD13 -0.04 -0.00 0.10 -0.04 0.93 0.94 2b1iA1 LEU 69 HD23 -0.04 0.04 -0.06 -0.04 0.89 0.79 2b1iA1 HIS 70 H 0.21 0.52 0.08 -0.55 8.41 8.68 2b1iA1 HIS 70 HA -0.08 0.27 0.77 -0.75 4.63 4.83 2b1iA1 HIS 70 HB2 -0.07 -0.11 -0.12 -0.04 3.26 2.93 2b1iA1 HIS 70 HB3 -0.08 0.08 -0.04 -0.04 3.20 3.13 2b1iA1 HIS 70 HD2 -0.42 0.08 -0.11 -0.04 6.97 6.47 2b1iA1 HIS 70 HE1 0.01 -0.04 -0.49 -0.04 7.75 7.18 2b1iA1 PRO 71 HA 0.05 0.02 0.35 -0.51 4.44 4.36 2b1iA1 PRO 71 HB2 0.19 0.12 -0.05 -0.04 2.28 2.50 2b1iA1 PRO 71 HB3 0.08 0.05 0.06 -0.04 2.02 2.18 2b1iA1 PRO 71 HG2 0.16 0.09 0.07 -0.04 2.03 2.31 2b1iA1 PRO 71 HG3 0.11 0.11 0.06 -0.04 2.03 2.26 2b1iA1 PRO 71 HD2 0.07 0.14 0.19 -0.04 3.68 4.04 2b1iA1 PRO 71 HD3 -0.00 0.17 0.16 -0.04 3.65 3.94 2b1iA1 ALA 72 H -0.24 0.16 -0.18 -0.55 8.40 7.59 2b1iA1 ALA 72 HA -2.25 0.15 0.41 -0.75 4.34 1.90 2b1iA1 ALA 72 HB3 -0.43 0.03 -0.02 -0.04 1.41 0.95 2b1iA1 VAL 73 H -0.17 0.05 -0.31 -0.55 8.24 7.27 2b1iA1 VAL 73 HA -0.19 0.09 0.39 -0.75 4.13 3.67 2b1iA1 VAL 73 HB -0.11 0.17 0.22 -0.04 2.12 2.36 2b1iA1 VAL 73 HG13 -0.38 -0.01 -0.10 -0.04 0.97 0.43 2b1iA1 VAL 73 HG23 -0.08 -0.04 0.00 -0.04 0.95 0.79 2b1iA1 HIS 74 H -0.02 0.45 0.04 -0.55 8.41 8.34 2b1iA1 HIS 74 HA -0.04 0.06 0.32 -0.75 4.63 4.21 2b1iA1 HIS 74 HB2 -0.04 -0.01 0.04 -0.04 3.26 3.21 2b1iA1 HIS 74 HB3 -0.02 0.03 -0.02 -0.04 3.20 3.14 2b1iA1 HIS 74 HD2 -0.05 -0.08 0.10 -0.04 6.97 6.90 2b1iA1 HIS 74 HE1 -0.03 -0.09 -0.47 -0.04 7.75 7.10 2b1iA1 ALA 75 H -0.03 0.86 0.01 -0.55 8.40 8.69 2b1iA1 ALA 75 HA 0.07 -0.02 0.46 -0.75 4.34 4.10 2b1iA1 ALA 75 HB3 0.13 0.00 0.04 -0.04 1.41 1.54 2b1iA1 GLY 76 H -0.12 0.40 -0.31 -0.55 8.43 7.85 2b1iA1 GLY 76 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 2b1iA1 GLY 76 HA3 -0.07 0.16 0.37 -0.51 4.01 3.97 2b1iA1 ILE 77 H -0.06 0.25 -0.38 -0.55 8.25 7.51 2b1iA1 ILE 77 HA -0.04 0.17 0.70 -0.75 4.18 4.25 2b1iA1 ILE 77 HB -0.05 0.03 0.10 -0.04 1.89 1.93 2b1iA1 ILE 77 HG12 -0.09 -0.03 -0.09 -0.04 1.49 1.24 2b1iA1 ILE 77 HG13 -0.12 0.06 -0.06 -0.04 1.21 1.06 2b1iA1 ILE 77 HG23 -0.02 -0.01 -0.30 -0.04 0.93 0.56 2b1iA1 ILE 77 HD13 -0.24 -0.05 -0.13 -0.04 0.88 0.42 2b1iA1 LEU 78 H 0.02 0.45 -0.01 -0.55 8.37 8.29 2b1iA1 LEU 78 HA 0.02 0.11 0.28 -0.75 4.35 4.00 2b1iA1 LEU 78 HB2 0.05 0.02 0.06 -0.04 1.64 1.73 2b1iA1 LEU 78 HB3 0.04 -0.10 0.04 -0.04 1.64 1.58 2b1iA1 LEU 78 HG 0.08 -0.01 -0.04 -0.04 1.64 1.64 2b1iA1 LEU 78 HD13 0.08 -0.05 -0.07 -0.04 0.93 0.84 2b1iA1 LEU 78 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.89 2b1iA1 ALA 79 H 0.02 0.50 -0.17 -0.55 8.40 8.21 2b1iA1 ALA 79 HA 0.03 -0.12 0.44 -0.75 4.34 3.93 2b1iA1 ALA 79 HB3 0.04 0.01 -0.02 -0.04 1.41 1.39 2b1iA1 ARG 80 H 0.01 0.01 0.21 -0.55 8.46 8.14 2b1iA1 ARG 80 HA -0.01 0.24 0.78 -0.75 4.34 4.59 2b1iA1 ARG 80 HB2 0.00 -0.13 0.04 -0.04 1.90 1.77 2b1iA1 ARG 80 HB3 -0.01 -0.01 0.00 -0.04 1.80 1.74 2b1iA1 ARG 80 HG2 -0.01 -0.03 0.00 -0.04 1.67 1.59 2b1iA1 ARG 80 HG3 -0.01 0.17 -0.07 -0.04 1.67 1.72 2b1iA1 ARG 80 HD2 0.01 0.12 0.02 -0.04 3.22 3.33 2b1iA1 ARG 80 HD3 0.01 -0.09 0.09 -0.04 3.22 3.20 2b1iA1 ASN 81 H -0.01 0.20 0.03 -0.55 8.53 8.20 2b1iA1 ASN 81 HA 0.00 0.15 0.58 -0.75 4.76 4.74 2b1iA1 ASN 81 HB2 -0.01 0.08 0.09 -0.04 2.88 3.01 2b1iA1 ASN 81 HB3 -0.01 -0.02 0.21 -0.04 2.79 2.93 2b1iA1 ASN 81 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 2b1iA1 ASN 81 HD22 -0.00 0.00 0.05 -0.04 7.74 7.75 2b1iA1 ILE 82 H 0.00 0.60 -0.16 -0.55 8.25 8.14 2b1iA1 ILE 82 HA -0.00 0.25 0.75 -0.75 4.18 4.43 2b1iA1 ILE 82 HB 0.00 -0.00 0.07 -0.04 1.89 1.92 2b1iA1 ILE 82 HG12 0.00 0.05 -0.07 -0.04 1.49 1.42 2b1iA1 ILE 82 HG13 0.00 -0.29 -0.09 -0.04 1.21 0.80 2b1iA1 ILE 82 HG23 -0.00 0.01 -0.20 -0.04 0.93 0.69 2b1iA1 ILE 82 HD13 0.00 0.01 -0.04 -0.04 0.88 0.82 2b1iA1 PRO 83 HA 0.00 0.10 0.31 -0.51 4.44 4.35 2b1iA1 PRO 83 HB2 -0.00 0.05 0.05 -0.04 2.28 2.33 2b1iA1 PRO 83 HB3 -0.00 0.09 0.11 -0.04 2.02 2.18 2b1iA1 PRO 83 HG2 0.00 -0.02 0.13 -0.04 2.03 2.10 2b1iA1 PRO 83 HG3 -0.00 0.10 0.10 -0.04 2.03 2.20 2b1iA1 PRO 83 HD2 0.00 0.12 0.23 -0.04 3.68 3.99 2b1iA1 PRO 83 HD3 -0.00 0.21 0.18 -0.04 3.65 4.00 2b1iA1 GLU 84 H 0.00 0.16 -0.06 -0.55 8.60 8.16 2b1iA1 GLU 84 HA 0.00 0.06 0.34 -0.75 4.29 3.94 2b1iA1 GLU 84 HB2 0.00 0.02 0.01 -0.04 2.09 2.09 2b1iA1 GLU 84 HB3 0.00 0.04 0.07 -0.04 1.99 2.06 2b1iA1 GLU 84 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 2b1iA1 GLU 84 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 2b1iA1 ASP 85 H 0.01 0.19 -0.30 -0.55 8.40 7.75 2b1iA1 ASP 85 HA 0.02 0.07 0.62 -0.75 4.63 4.58 2b1iA1 ASP 85 HB2 0.01 0.08 0.21 -0.04 2.71 2.97 2b1iA1 ASP 85 HB3 0.02 0.11 0.06 -0.04 2.70 2.84 2b1iA1 ASN 86 H 0.01 0.49 0.06 -0.55 8.53 8.55 2b1iA1 ASN 86 HA 0.01 0.08 0.47 -0.75 4.76 4.57 2b1iA1 ASN 86 HB2 0.00 0.06 0.12 -0.04 2.88 3.02 2b1iA1 ASN 86 HB3 0.00 -0.00 -0.00 -0.04 2.79 2.74 2b1iA1 ASN 86 HD21 0.00 -0.01 -0.26 -0.04 7.03 6.72 2b1iA1 ASN 86 HD22 0.00 -0.05 -0.20 -0.04 7.74 7.45 2b1iA1 ALA 87 H -0.00 0.68 -0.07 -0.55 8.40 8.45 2b1iA1 ALA 87 HA -0.01 0.03 0.47 -0.75 4.34 4.07 2b1iA1 ALA 87 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2b1iA1 ASP 88 H -0.00 0.53 -0.06 -0.55 8.40 8.32 2b1iA1 ASP 88 HA -0.02 -0.03 0.36 -0.75 4.63 4.19 2b1iA1 ASP 88 HB2 0.02 0.10 0.24 -0.04 2.71 3.02 2b1iA1 ASP 88 HB3 0.02 -0.04 -0.03 -0.04 2.70 2.61 2b1iA1 MET 89 H 0.01 0.57 -0.32 -0.55 8.47 8.19 2b1iA1 MET 89 HA 0.03 -0.02 0.32 -0.75 4.52 4.10 2b1iA1 MET 89 HB2 0.03 0.08 0.12 -0.04 2.15 2.34 2b1iA1 MET 89 HB3 0.07 0.12 -0.03 -0.04 2.03 2.16 2b1iA1 MET 89 HG2 0.06 0.12 0.01 -0.04 2.63 2.77 2b1iA1 MET 89 HG3 0.06 -0.01 -0.12 -0.04 2.56 2.45 2b1iA1 MET 89 HE3 0.13 0.07 -0.41 -0.04 2.10 1.85 2b1iA1 ASN 90 H -0.02 0.52 -0.10 -0.55 8.53 8.38 2b1iA1 ASN 90 HA -0.04 0.03 0.59 -0.75 4.76 4.58 2b1iA1 ASN 90 HB2 -0.02 0.13 0.25 -0.04 2.88 3.20 2b1iA1 ASN 90 HB3 -0.03 -0.07 0.02 -0.04 2.79 2.67 2b1iA1 ASN 90 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 2b1iA1 ASN 90 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.62 2b1iA1 LYS 91 H -0.07 0.56 -0.06 -0.55 8.42 8.30 2b1iA1 LYS 91 HA -0.07 0.00 0.33 -0.75 4.32 3.83 2b1iA1 LYS 91 HB2 -0.05 0.02 0.09 -0.04 1.87 1.89 2b1iA1 LYS 91 HB3 -0.08 0.08 0.01 -0.04 1.79 1.76 2b1iA1 LYS 91 HG2 -0.04 -0.05 0.01 -0.04 1.46 1.35 2b1iA1 LYS 91 HG3 -0.06 0.01 0.11 -0.04 1.46 1.48 2b1iA1 LYS 91 HD2 -0.04 0.02 0.03 -0.04 1.69 1.66 2b1iA1 LYS 91 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 2b1iA1 LYS 91 HE2 -0.03 0.02 0.04 -0.04 2.99 2.98 2b1iA1 LYS 91 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2b1iA1 GLN 92 H -0.25 0.18 -0.86 -0.55 8.47 7.00 2b1iA1 GLN 92 HA -0.32 0.13 0.83 -0.75 4.36 4.24 2b1iA1 GLN 92 HB2 -1.51 0.05 -0.10 -0.04 2.15 0.54 2b1iA1 GLN 92 HB3 -1.39 -0.08 0.03 -0.04 2.02 0.54 2b1iA1 GLN 92 HG2 -0.26 0.14 -0.15 -0.04 2.40 2.09 2b1iA1 GLN 92 HG3 -0.33 -0.07 -0.08 -0.04 2.39 1.87 2b1iA1 GLN 92 HE21 -0.05 -0.05 -0.07 -0.04 6.97 6.76 2b1iA1 GLN 92 HE22 -0.07 0.01 -0.10 -0.04 7.69 7.49 2b1iA1 ASP 93 H -0.18 0.36 -0.11 -0.55 8.40 7.93 2b1iA1 ASP 93 HA -0.05 0.01 0.40 -0.75 4.63 4.24 2b1iA1 ASP 93 HB2 -0.05 -0.00 -0.04 -0.04 2.71 2.57 2b1iA1 ASP 93 HB3 -0.01 0.04 0.20 -0.04 2.70 2.89 2b1iA1 PHE 94 H -0.01 0.58 0.05 -0.55 8.34 8.41 2b1iA1 PHE 94 HA 0.00 0.13 0.83 -0.75 4.62 4.82 2b1iA1 PHE 94 HB2 0.01 -0.04 0.04 -0.04 3.15 3.11 2b1iA1 PHE 94 HB3 0.00 0.09 -0.07 -0.04 3.06 3.04 2b1iA1 PHE 94 HD2 0.01 0.07 -0.13 -0.04 7.28 7.20 2b1iA1 PHE 94 HE2 0.03 0.01 -0.11 -0.04 7.38 7.27 2b1iA1 PHE 94 HZ 0.04 -0.07 -0.07 -0.04 7.32 7.18 2b1iA1 SER 95 H 0.11 0.10 0.09 -0.55 8.46 8.22 2b1iA1 SER 95 HA 0.05 0.13 0.77 -0.75 4.49 4.69 2b1iA1 SER 95 HB2 0.01 -0.11 -0.02 -0.04 3.95 3.79 2b1iA1 SER 95 HB3 0.01 0.31 0.12 -0.04 3.93 4.33 2b1iA1 LEU 96 H 0.02 0.15 0.09 -0.55 8.37 8.09 2b1iA1 LEU 96 HA 0.01 0.14 0.68 -0.75 4.35 4.42 2b1iA1 LEU 96 HB2 -0.00 -0.07 0.08 -0.04 1.64 1.61 2b1iA1 LEU 96 HB3 -0.00 0.16 -0.07 -0.04 1.64 1.69 2b1iA1 LEU 96 HG 0.02 -0.04 -0.00 -0.04 1.64 1.58 2b1iA1 LEU 96 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 2b1iA1 LEU 96 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 2b1iA1 VAL 97 H -0.03 0.55 0.15 -0.55 8.24 8.36 2b1iA1 VAL 97 HA -0.05 -0.05 0.77 -0.75 4.13 4.05 2b1iA1 VAL 97 HB -0.06 0.07 -0.19 -0.04 2.12 1.90 2b1iA1 VAL 97 HG13 -0.07 -0.06 -0.21 -0.04 0.97 0.58 2b1iA1 VAL 97 HG23 -0.08 -0.02 -0.11 -0.04 0.95 0.70 2b1iA1 ARG 98 H -0.04 0.59 0.33 -0.55 8.46 8.78 2b1iA1 ARG 98 HA -0.03 0.23 0.84 -0.75 4.34 4.63 2b1iA1 ARG 98 HB2 -0.03 -0.00 0.04 -0.04 1.90 1.87 2b1iA1 ARG 98 HB3 -0.04 0.03 0.08 -0.04 1.80 1.82 2b1iA1 ARG 98 HG2 -0.03 -0.12 -0.11 -0.04 1.67 1.37 2b1iA1 ARG 98 HG3 -0.02 0.10 0.13 -0.04 1.67 1.84 2b1iA1 ARG 98 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.13 2b1iA1 ARG 98 HD3 -0.02 -0.06 0.05 -0.04 3.22 3.14 2b1iA1 VAL 99 H -0.06 0.38 0.31 -0.55 8.24 8.31 2b1iA1 VAL 99 HA -0.03 0.34 1.08 -0.75 4.13 4.77 2b1iA1 VAL 99 HB -0.11 -0.08 0.10 -0.04 2.12 1.99 2b1iA1 VAL 99 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 2b1iA1 VAL 99 HG23 -0.06 0.01 -0.16 -0.04 0.95 0.70 2b1iA1 VAL 100 H -0.02 0.82 0.31 -0.55 8.24 8.80 2b1iA1 VAL 100 HA -0.05 0.20 0.94 -0.75 4.13 4.46 2b1iA1 VAL 100 HB -0.05 -0.03 0.07 -0.04 2.12 2.07 2b1iA1 VAL 100 HG13 -0.06 -0.02 -0.29 -0.04 0.97 0.55 2b1iA1 VAL 100 HG23 -0.06 0.02 -0.20 -0.04 0.95 0.67 2b1iA1 VAL 101 H -0.03 0.85 0.25 -0.55 8.24 8.75 2b1iA1 VAL 101 HA 0.08 0.34 1.06 -0.75 4.13 4.85 2b1iA1 VAL 101 HB -0.00 -0.05 0.13 -0.04 2.12 2.15 2b1iA1 VAL 101 HG13 0.15 -0.02 -0.21 -0.04 0.97 0.86 2b1iA1 VAL 101 HG23 0.11 0.01 -0.22 -0.04 0.95 0.80 2b1iA1 CYS 102 H 0.00 0.59 0.16 -0.55 8.50 8.70 2b1iA1 CYS 102 HA -0.01 0.33 0.87 -0.75 4.58 5.01 2b1iA1 CYS 102 HB2 -0.05 -0.02 -0.25 -0.04 2.97 2.60 2b1iA1 CYS 102 HB3 -0.06 -0.00 -0.05 -0.04 2.97 2.81 2b1iA1 ASN 103 H -0.01 0.22 0.39 -0.55 8.53 8.59 2b1iA1 ASN 103 HA -0.09 0.20 0.34 -0.75 4.76 4.45 2b1iA1 ASN 103 HB2 -0.01 -0.01 0.23 -0.04 2.88 3.06 2b1iA1 ASN 103 HB3 -0.07 0.32 0.24 -0.04 2.79 3.24 2b1iA1 ASN 103 HD21 0.07 0.27 0.06 -0.04 7.03 7.39 2b1iA1 ASN 103 HD22 0.03 0.07 -0.15 -0.04 7.74 7.65 2b1iA1 LEU 104 H 0.01 0.20 0.15 -0.55 8.37 8.18 2b1iA1 LEU 104 HA -0.19 -0.01 0.15 -0.75 4.35 3.55 2b1iA1 LEU 104 HB2 -0.32 0.05 0.08 -0.04 1.64 1.40 2b1iA1 LEU 104 HB3 -0.60 0.05 0.11 -0.04 1.64 1.16 2b1iA1 LEU 104 HG -0.08 0.00 -0.03 -0.04 1.64 1.49 2b1iA1 LEU 104 HD13 -0.91 0.04 -0.01 -0.04 0.93 0.01 2b1iA1 LEU 104 HD23 -0.23 0.01 -0.35 -0.04 0.89 0.28 2b1iA1 TYR 105 H -0.21 0.01 0.17 -0.55 8.29 7.71 2b1iA1 TYR 105 HA 0.08 0.07 0.56 -0.75 4.56 4.51 2b1iA1 TYR 105 HB2 0.20 0.15 0.07 -0.04 3.06 3.43 2b1iA1 TYR 105 HB3 0.12 0.09 0.03 -0.04 2.98 3.18 2b1iA1 TYR 105 HD2 0.08 0.03 -0.25 -0.04 7.15 6.98 2b1iA1 TYR 105 HE2 0.05 0.01 -0.01 -0.04 6.85 6.86 2b1iA1 PRO 106 HA 0.21 0.04 0.37 -0.51 4.44 4.54 2b1iA1 PRO 106 HB2 0.06 -0.04 0.20 -0.04 2.28 2.46 2b1iA1 PRO 106 HB3 0.09 0.04 0.13 -0.04 2.02 2.24 2b1iA1 PRO 106 HG2 0.05 0.07 0.10 -0.04 2.03 2.21 2b1iA1 PRO 106 HG3 0.07 0.05 0.09 -0.04 2.03 2.20 2b1iA1 PRO 106 HD2 0.15 0.14 0.14 -0.04 3.68 4.07 2b1iA1 PRO 106 HD3 0.19 0.08 0.25 -0.04 3.65 4.13 2b1iA1 PHE 107 H 0.44 0.55 0.40 -0.55 8.34 9.17 2b1iA1 PHE 107 HA -0.07 0.11 0.37 -0.75 4.62 4.28 2b1iA1 PHE 107 HB2 -0.08 0.26 0.09 -0.04 3.15 3.38 2b1iA1 PHE 107 HB3 -0.32 -0.10 0.17 -0.04 3.06 2.76 2b1iA1 PHE 107 HD2 -0.25 0.02 -0.28 -0.04 7.28 6.73 2b1iA1 PHE 107 HE2 -0.38 0.08 -0.30 -0.04 7.38 6.74 2b1iA1 PHE 107 HZ -0.78 0.04 -0.05 -0.04 7.32 6.49 2b1iA1 VAL 108 H 0.18 0.08 -0.00 -0.55 8.24 7.95 2b1iA1 VAL 108 HA -0.08 0.15 0.39 -0.75 4.13 3.83 2b1iA1 VAL 108 HB 0.07 -0.08 0.09 -0.04 2.12 2.15 2b1iA1 VAL 108 HG13 0.01 0.03 -0.11 -0.04 0.97 0.85 2b1iA1 VAL 108 HG23 0.09 0.01 0.04 -0.04 0.95 1.05 2b1iA1 LYS 109 H 0.02 -0.01 -0.26 -0.55 8.42 7.61 2b1iA1 LYS 109 HA -0.03 0.07 0.34 -0.75 4.32 3.95 2b1iA1 LYS 109 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 2b1iA1 LYS 109 HB3 0.01 0.03 0.10 -0.04 1.79 1.88 2b1iA1 LYS 109 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 2b1iA1 LYS 109 HG3 -0.03 0.07 -0.22 -0.04 1.46 1.24 2b1iA1 LYS 109 HD2 -0.02 0.02 0.06 -0.04 1.69 1.72 2b1iA1 LYS 109 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 2b1iA1 LYS 109 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.94 2b1iA1 LYS 109 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2b1iA1 THR 110 H -0.13 0.28 -0.45 -0.55 8.28 7.43 2b1iA1 THR 110 HA -0.11 0.00 0.33 -0.75 4.39 3.85 2b1iA1 THR 110 HB -0.31 0.06 0.17 -0.04 4.32 4.20 2b1iA1 THR 110 HG23 -0.17 0.01 -0.20 -0.04 1.22 0.82 2b1iA1 VAL 111 H -0.52 0.65 0.09 -0.55 8.24 7.91 2b1iA1 VAL 111 HA -0.32 0.05 0.43 -0.75 4.13 3.54 2b1iA1 VAL 111 HB -0.37 0.02 0.06 -0.04 2.12 1.78 2b1iA1 VAL 111 HG13 -1.62 -0.01 -0.00 -0.04 0.97 -0.69 2b1iA1 VAL 111 HG23 -0.48 0.06 -0.04 -0.04 0.95 0.46 2b1iA1 SER 112 H -0.16 0.27 -0.45 -0.55 8.46 7.57 2b1iA1 SER 112 HA -0.06 0.07 0.57 -0.75 4.49 4.31 2b1iA1 SER 112 HB2 -0.04 -0.07 0.06 -0.04 3.95 3.86 2b1iA1 SER 112 HB3 -0.06 0.03 0.07 -0.04 3.93 3.93 2b1iA1 SER 113 H -0.09 0.24 -0.31 -0.55 8.46 7.76 2b1iA1 SER 113 HA -0.04 -0.02 0.36 -0.75 4.49 4.04 2b1iA1 SER 113 HB2 -0.07 0.24 0.11 -0.04 3.95 4.18 2b1iA1 SER 113 HB3 -0.04 -0.13 0.00 -0.04 3.93 3.71 2b1iA1 PRO 114 HA -0.02 0.16 0.30 -0.51 4.44 4.37 2b1iA1 PRO 114 HB2 -0.01 0.02 0.11 -0.04 2.28 2.36 2b1iA1 PRO 114 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 2b1iA1 PRO 114 HG2 -0.02 -0.11 0.13 -0.04 2.03 1.99 2b1iA1 PRO 114 HG3 -0.01 0.04 0.11 -0.04 2.03 2.12 2b1iA1 PRO 114 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 2b1iA1 PRO 114 HD3 -0.02 0.14 0.21 -0.04 3.65 3.94 2b1iA1 GLY 115 H -0.02 0.06 0.00 -0.55 8.43 7.93 2b1iA1 GLY 115 HA2 -0.01 0.20 0.45 -0.51 4.01 4.14 2b1iA1 GLY 115 HA3 -0.01 -0.07 0.32 -0.51 4.01 3.75 2b1iA1 VAL 116 H -0.03 0.46 -0.69 -0.55 8.24 7.44 2b1iA1 VAL 116 HA -0.04 -0.12 0.26 -0.75 4.13 3.47 2b1iA1 VAL 116 HB -0.08 0.09 -0.04 -0.04 2.12 2.05 2b1iA1 VAL 116 HG13 -0.04 0.02 -0.00 -0.04 0.97 0.91 2b1iA1 VAL 116 HG23 -0.16 -0.03 -0.24 -0.04 0.95 0.48 2b1iA1 THR 117 H -0.01 -0.01 0.18 -0.55 8.28 7.88 2b1iA1 THR 117 HA 0.04 0.29 0.78 -0.75 4.39 4.75 2b1iA1 THR 117 HB 0.04 -0.02 0.16 -0.04 4.32 4.46 2b1iA1 THR 117 HG23 0.01 0.05 0.04 -0.04 1.22 1.29 2b1iA1 VAL 118 H 0.10 0.21 0.16 -0.55 8.24 8.17 2b1iA1 VAL 118 HA 0.23 0.11 0.46 -0.75 4.13 4.18 2b1iA1 VAL 118 HB 0.19 0.02 0.15 -0.04 2.12 2.44 2b1iA1 VAL 118 HG13 0.44 0.00 -0.05 -0.04 0.97 1.33 2b1iA1 VAL 118 HG23 0.17 0.04 0.08 -0.04 0.95 1.19 2b1iA1 PRO 119 HA 0.09 0.07 0.45 -0.51 4.44 4.54 2b1iA1 PRO 119 HB2 0.03 0.06 -0.05 -0.04 2.28 2.28 2b1iA1 PRO 119 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 2b1iA1 PRO 119 HG2 0.04 0.01 0.03 -0.04 2.03 2.07 2b1iA1 PRO 119 HG3 0.05 0.10 0.06 -0.04 2.03 2.20 2b1iA1 PRO 119 HD2 0.08 -0.02 0.12 -0.04 3.68 3.82 2b1iA1 PRO 119 HD3 0.10 0.18 0.13 -0.04 3.65 4.01 2b1iA1 GLU 120 H 0.02 0.11 -0.39 -0.55 8.60 7.80 2b1iA1 GLU 120 HA -0.02 0.04 0.38 -0.75 4.29 3.94 2b1iA1 GLU 120 HB2 -0.04 0.08 0.09 -0.04 2.09 2.18 2b1iA1 GLU 120 HB3 -0.07 0.04 -0.04 -0.04 1.99 1.88 2b1iA1 GLU 120 HG2 -0.03 0.02 0.01 -0.04 2.34 2.30 2b1iA1 GLU 120 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.24 2b1iA1 ALA 121 H -0.04 0.46 -0.20 -0.55 8.40 8.07 2b1iA1 ALA 121 HA -0.33 0.03 0.47 -0.75 4.34 3.75 2b1iA1 ALA 121 HB3 -0.50 0.03 0.04 -0.04 1.41 0.93 2b1iA1 VAL 122 H 0.13 0.82 0.08 -0.55 8.24 8.72 2b1iA1 VAL 122 HA 0.28 0.01 0.39 -0.75 4.13 4.06 2b1iA1 VAL 122 HB 0.14 0.05 0.15 -0.04 2.12 2.41 2b1iA1 VAL 122 HG13 0.13 -0.01 -0.09 -0.04 0.97 0.96 2b1iA1 VAL 122 HG23 0.35 0.03 0.00 -0.04 0.95 1.29 2b1iA1 GLU 123 H 0.06 0.57 -0.25 -0.55 8.60 8.43 2b1iA1 GLU 123 HA 0.05 0.00 0.29 -0.75 4.29 3.88 2b1iA1 GLU 123 HB2 -0.00 0.18 0.15 -0.04 2.09 2.38 2b1iA1 GLU 123 HB3 -0.05 -0.05 -0.01 -0.04 1.99 1.84 2b1iA1 GLU 123 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 2b1iA1 GLU 123 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.30 2b1iA1 LYS 124 H 0.08 0.42 -0.68 -0.55 8.42 7.68 2b1iA1 LYS 124 HA 0.02 0.05 0.69 -0.75 4.32 4.33 2b1iA1 LYS 124 HB2 0.05 0.18 0.05 -0.04 1.87 2.11 2b1iA1 LYS 124 HB3 0.17 -0.21 -0.15 -0.04 1.79 1.56 2b1iA1 LYS 124 HG2 -0.06 0.08 -0.14 -0.04 1.46 1.30 2b1iA1 LYS 124 HG3 -0.06 -0.01 -0.06 -0.04 1.46 1.29 2b1iA1 LYS 124 HD2 0.03 -0.13 -0.13 -0.04 1.69 1.42 2b1iA1 LYS 124 HD3 -0.18 0.04 -0.08 -0.04 1.68 1.41 2b1iA1 LYS 124 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.87 2b1iA1 LYS 124 HE3 -0.08 -0.07 -0.03 -0.04 2.99 2.78 2b1iA1 ILE 125 H 0.21 0.68 -0.23 -0.55 8.25 8.37 2b1iA1 ILE 125 HA 0.08 -0.00 0.70 -0.75 4.18 4.19 2b1iA1 ILE 125 HB 0.15 0.12 0.21 -0.04 1.89 2.33 2b1iA1 ILE 125 HG12 -0.31 -0.06 -0.02 -0.04 1.49 1.06 2b1iA1 ILE 125 HG13 0.22 0.23 0.03 -0.04 1.21 1.66 2b1iA1 ILE 125 HG23 0.02 -0.04 -0.17 -0.04 0.93 0.70 2b1iA1 ILE 125 HD13 0.36 -0.02 -0.01 -0.04 0.88 1.17 2b1iA1 ASP 126 H 0.45 0.20 0.21 -0.55 8.40 8.72 2b1iA1 ASP 126 HA -0.01 0.07 0.52 -0.75 4.63 4.46 2b1iA1 ASP 126 HB2 0.04 0.11 0.24 -0.04 2.71 3.05 2b1iA1 ASP 126 HB3 -0.12 0.04 0.16 -0.04 2.70 2.74 2b1iA1 ILE 127 H 0.02 0.14 0.26 -0.55 8.25 8.12 2b1iA1 ILE 127 HA 0.03 0.26 0.88 -0.75 4.18 4.60 2b1iA1 ILE 127 HB 0.03 -0.02 0.22 -0.04 1.89 2.08 2b1iA1 ILE 127 HG12 0.09 0.16 -0.02 -0.04 1.49 1.67 2b1iA1 ILE 127 HG13 0.05 0.05 0.04 -0.04 1.21 1.31 2b1iA1 ILE 127 HG23 0.00 0.00 -0.05 -0.04 0.93 0.85 2b1iA1 ILE 127 HD13 0.05 0.02 -0.11 -0.04 0.88 0.80 2b1iA1 GLY 128 H -0.03 0.15 0.19 -0.55 8.43 8.19 2b1iA1 GLY 128 HA2 0.02 0.15 0.27 -0.51 4.01 3.94 2b1iA1 GLY 128 HA3 -0.01 -0.03 0.33 -0.51 4.01 3.79 2b1iA1 GLY 129 H -0.15 0.08 -0.09 -0.55 8.43 7.73 2b1iA1 GLY 129 HA2 -0.08 0.09 0.31 -0.51 4.01 3.82 2b1iA1 GLY 129 HA3 -0.15 0.08 0.18 -0.51 4.01 3.61 2b1iA1 VAL 130 H -0.09 0.08 -0.48 -0.55 8.24 7.20 2b1iA1 VAL 130 HA -0.07 0.04 0.43 -0.75 4.13 3.79 2b1iA1 VAL 130 HB 0.00 0.17 0.06 -0.04 2.12 2.31 2b1iA1 VAL 130 HG13 0.05 0.01 -0.10 -0.04 0.97 0.88 2b1iA1 VAL 130 HG23 -0.06 -0.03 0.03 -0.04 0.95 0.85 2b1iA1 ALA 131 H 0.01 0.45 -0.21 -0.55 8.40 8.10 2b1iA1 ALA 131 HA 0.05 0.03 0.34 -0.75 4.34 4.00 2b1iA1 ALA 131 HB3 0.05 0.04 0.08 -0.04 1.41 1.55 2b1iA1 LEU 132 H 0.03 0.52 -0.10 -0.55 8.37 8.28 2b1iA1 LEU 132 HA -0.04 0.04 0.39 -0.75 4.35 3.99 2b1iA1 LEU 132 HB2 -0.06 0.08 0.12 -0.04 1.64 1.74 2b1iA1 LEU 132 HB3 -0.08 0.00 -0.09 -0.04 1.64 1.43 2b1iA1 LEU 132 HG -0.04 0.12 -0.15 -0.04 1.64 1.52 2b1iA1 LEU 132 HD13 -0.07 -0.03 -0.12 -0.04 0.93 0.67 2b1iA1 LEU 132 HD23 -0.22 -0.00 -0.08 -0.04 0.89 0.54 2b1iA1 LEU 133 H -0.05 0.65 -0.07 -0.55 8.37 8.36 2b1iA1 LEU 133 HA -0.09 0.01 0.36 -0.75 4.35 3.87 2b1iA1 LEU 133 HB2 -0.06 0.10 0.10 -0.04 1.64 1.75 2b1iA1 LEU 133 HB3 -0.11 -0.05 -0.00 -0.04 1.64 1.44 2b1iA1 LEU 133 HG -0.08 0.04 -0.01 -0.04 1.64 1.55 2b1iA1 LEU 133 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 2b1iA1 LEU 133 HD23 -0.11 0.06 -0.05 -0.04 0.89 0.75 2b1iA1 ARG 134 H -0.02 0.60 -0.21 -0.55 8.46 8.28 2b1iA1 ARG 134 HA -0.26 0.02 0.34 -0.75 4.34 3.69 2b1iA1 ARG 134 HB2 0.07 0.04 0.10 -0.04 1.90 2.07 2b1iA1 ARG 134 HB3 0.20 -0.02 -0.03 -0.04 1.80 1.91 2b1iA1 ARG 134 HG2 0.17 -0.04 -0.04 -0.04 1.67 1.72 2b1iA1 ARG 134 HG3 0.05 0.17 0.01 -0.04 1.67 1.86 2b1iA1 ARG 134 HD2 0.11 -0.05 -0.07 -0.04 3.22 3.17 2b1iA1 ARG 134 HD3 0.09 -0.01 -0.11 -0.04 3.22 3.15 2b1iA1 ALA 135 H 0.05 0.66 -0.04 -0.55 8.40 8.52 2b1iA1 ALA 135 HA 0.08 -0.00 0.33 -0.75 4.34 4.00 2b1iA1 ALA 135 HB3 0.13 0.01 0.07 -0.04 1.41 1.58 2b1iA1 ALA 136 H -0.04 0.52 -0.27 -0.55 8.40 8.06 2b1iA1 ALA 136 HA -0.02 0.14 0.23 -0.75 4.34 3.93 2b1iA1 ALA 136 HB3 -0.06 -0.02 -0.05 -0.04 1.41 1.24 2b1iA1 ALA 137 H -0.22 0.68 -0.12 -0.55 8.40 8.19 2b1iA1 ALA 137 HA -0.13 -0.01 0.46 -0.75 4.34 3.91 2b1iA1 ALA 137 HB3 -0.96 -0.02 0.14 -0.04 1.41 0.54 2b1iA1 LYS 138 H -0.00 0.72 -0.19 -0.55 8.42 8.40 2b1iA1 LYS 138 HA 0.46 -0.04 0.52 -0.75 4.32 4.50 2b1iA1 LYS 138 HB2 0.34 -0.06 0.09 -0.04 1.87 2.19 2b1iA1 LYS 138 HB3 0.14 0.20 0.16 -0.04 1.79 2.24 2b1iA1 LYS 138 HG2 0.10 0.02 -0.25 -0.04 1.46 1.29 2b1iA1 LYS 138 HG3 0.15 -0.08 0.04 -0.04 1.46 1.53 2b1iA1 LYS 138 HD2 0.11 -0.05 -0.03 -0.04 1.69 1.68 2b1iA1 LYS 138 HD3 0.08 0.04 -0.03 -0.04 1.68 1.74 2b1iA1 LYS 138 HE2 0.05 0.03 -0.04 -0.04 2.99 2.99 2b1iA1 LYS 138 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.95 2b1iA1 ASN 139 H 0.05 0.56 -0.20 -0.55 8.53 8.39 2b1iA1 ASN 139 HA -0.04 0.03 0.74 -0.75 4.76 4.74 2b1iA1 ASN 139 HB2 0.02 -0.02 0.07 -0.04 2.88 2.90 2b1iA1 ASN 139 HB3 -0.00 0.11 0.20 -0.04 2.79 3.06 2b1iA1 ASN 139 HD21 -0.01 0.34 -0.21 -0.04 7.03 7.12 2b1iA1 ASN 139 HD22 -0.01 0.60 0.14 -0.04 7.74 8.44 2b1iA1 HIS 140 H 0.09 0.37 -0.68 -0.55 8.41 7.66 2b1iA1 HIS 140 HA -0.02 0.37 0.50 -0.75 4.63 4.73 2b1iA1 HIS 140 HB2 -0.01 -0.04 -0.03 -0.04 3.26 3.14 2b1iA1 HIS 140 HB3 -0.01 0.09 0.20 -0.04 3.20 3.45 2b1iA1 HIS 140 HD2 0.02 -0.09 -0.30 -0.04 6.97 6.56 2b1iA1 HIS 140 HE1 0.10 -0.04 0.05 -0.04 7.75 7.81 2b1iA1 ALA 141 H -0.46 0.14 -0.33 -0.55 8.40 7.20 2b1iA1 ALA 141 HA -0.12 -0.02 0.44 -0.75 4.34 3.88 2b1iA1 ALA 141 HB3 -0.15 -0.00 0.05 -0.04 1.41 1.27 2b1iA1 ARG 142 H -0.06 0.29 -0.44 -0.55 8.46 7.70 2b1iA1 ARG 142 HA -0.02 0.09 0.83 -0.75 4.34 4.48 2b1iA1 ARG 142 HB2 -0.03 -0.18 -0.12 -0.04 1.90 1.54 2b1iA1 ARG 142 HB3 -0.02 0.19 0.08 -0.04 1.80 2.00 2b1iA1 ARG 142 HG2 -0.02 0.07 -0.12 -0.04 1.67 1.57 2b1iA1 ARG 142 HG3 -0.01 -0.08 0.06 -0.04 1.67 1.59 2b1iA1 ARG 142 HD2 -0.01 -0.07 -0.07 -0.04 3.22 3.03 2b1iA1 ARG 142 HD3 -0.01 -0.25 -0.03 -0.04 3.22 2.89 2b1iA1 VAL 143 H -0.01 0.63 0.36 -0.55 8.24 8.67 2b1iA1 VAL 143 HA -0.02 0.25 0.68 -0.75 4.13 4.30 2b1iA1 VAL 143 HB -0.01 0.08 -0.03 -0.04 2.12 2.12 2b1iA1 VAL 143 HG13 -0.03 -0.07 -0.38 -0.04 0.97 0.45 2b1iA1 VAL 143 HG23 -0.02 0.07 0.09 -0.04 0.95 1.05 2b1iA1 THR 144 H -0.01 0.82 0.42 -0.55 8.28 8.96 2b1iA1 THR 144 HA -0.01 0.06 0.82 -0.75 4.39 4.51 2b1iA1 THR 144 HB -0.00 0.04 0.27 -0.04 4.32 4.59 2b1iA1 THR 144 HG23 0.04 -0.04 -0.18 -0.04 1.22 0.99 2b1iA1 VAL 145 H -0.02 0.22 0.08 -0.55 8.24 7.97 2b1iA1 VAL 145 HA -0.02 0.23 1.05 -0.75 4.13 4.64 2b1iA1 VAL 145 HB -0.06 0.04 -0.25 -0.04 2.12 1.80 2b1iA1 VAL 145 HG13 -0.09 0.02 -0.09 -0.04 0.97 0.77 2b1iA1 VAL 145 HG23 -0.09 -0.01 -0.10 -0.04 0.95 0.71 2b1iA1 VAL 146 H 0.02 0.90 0.34 -0.55 8.24 8.95 2b1iA1 VAL 146 HA 0.01 0.11 0.97 -0.75 4.13 4.47 2b1iA1 VAL 146 HB 0.24 -0.01 0.09 -0.04 2.12 2.40 2b1iA1 VAL 146 HG13 0.14 -0.04 -0.17 -0.04 0.97 0.86 2b1iA1 VAL 146 HG23 0.17 0.04 -0.33 -0.04 0.95 0.79 2b1iA1 CYS 147 H -0.08 0.17 0.15 -0.55 8.50 8.18 2b1iA1 CYS 147 HA -0.11 0.56 0.98 -0.75 4.58 5.27 2b1iA1 CYS 147 HB2 -0.60 -0.06 0.22 -0.04 2.97 2.49 2b1iA1 CYS 147 HB3 -0.22 0.01 0.04 -0.04 2.97 2.76 2b1iA1 ASP 148 H -0.11 0.10 -0.06 -0.55 8.40 7.79 2b1iA1 ASP 148 HA -0.18 0.28 0.96 -0.75 4.63 4.94 2b1iA1 ASP 148 HB2 -0.13 0.10 -0.08 -0.04 2.71 2.55 2b1iA1 ASP 148 HB3 -0.13 -0.05 0.13 -0.04 2.70 2.61 2b1iA1 PRO 149 HA -2.54 0.09 0.45 -0.51 4.44 1.93 2b1iA1 PRO 149 HB2 -0.31 -0.01 -0.03 -0.04 2.28 1.88 2b1iA1 PRO 149 HB3 -0.45 0.22 0.01 -0.04 2.02 1.76 2b1iA1 PRO 149 HG2 -0.13 -0.01 0.05 -0.04 2.03 1.89 2b1iA1 PRO 149 HG3 -0.20 0.13 0.02 -0.04 2.03 1.94 2b1iA1 PRO 149 HD2 -0.19 0.10 0.22 -0.04 3.68 3.77 2b1iA1 PRO 149 HD3 -0.17 0.23 0.07 -0.04 3.65 3.73 2b1iA1 ALA 150 H -0.28 0.11 -0.35 -0.55 8.40 7.34 2b1iA1 ALA 150 HA -0.18 0.09 0.36 -0.75 4.34 3.87 2b1iA1 ALA 150 HB3 -0.11 0.03 0.04 -0.04 1.41 1.32 2b1iA1 ASP 151 H -0.27 0.46 -0.38 -0.55 8.40 7.66 2b1iA1 ASP 151 HA -0.07 0.11 0.52 -0.75 4.63 4.44 2b1iA1 ASP 151 HB2 -0.10 0.17 0.12 -0.04 2.71 2.86 2b1iA1 ASP 151 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.65 2b1iA1 TYR 152 H -0.36 0.39 -0.26 -0.55 8.29 7.50 2b1iA1 TYR 152 HA -1.16 0.03 0.28 -0.75 4.56 2.95 2b1iA1 TYR 152 HB2 -0.36 0.06 0.13 -0.04 3.06 2.84 2b1iA1 TYR 152 HB3 -0.90 0.01 -0.02 -0.04 2.98 2.03 2b1iA1 TYR 152 HD2 -0.41 0.03 -0.03 -0.04 7.15 6.70 2b1iA1 TYR 152 HE2 -0.03 0.04 -0.31 -0.04 6.85 6.51 2b1iA1 SER 153 H -0.08 0.21 -0.20 -0.55 8.46 7.85 2b1iA1 SER 153 HA 0.02 0.09 0.28 -0.75 4.49 4.13 2b1iA1 SER 153 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.95 2b1iA1 SER 153 HB3 -0.03 0.04 0.06 -0.04 3.93 3.96 2b1iA1 SER 154 H -0.03 0.14 -0.32 -0.55 8.46 7.70 2b1iA1 SER 154 HA 0.02 0.07 0.30 -0.75 4.49 4.13 2b1iA1 SER 154 HB2 0.02 0.06 0.10 -0.04 3.95 4.09 2b1iA1 SER 154 HB3 0.03 -0.00 0.04 -0.04 3.93 3.95 2b1iA1 VAL 155 H 0.02 0.54 -0.02 -0.55 8.24 8.23 2b1iA1 VAL 155 HA 0.06 0.01 0.41 -0.75 4.13 3.87 2b1iA1 VAL 155 HB 0.11 0.00 -0.03 -0.04 2.12 2.16 2b1iA1 VAL 155 HG13 0.05 0.01 0.00 -0.04 0.97 0.99 2b1iA1 VAL 155 HG23 0.21 0.07 -0.03 -0.04 0.95 1.15 2b1iA1 ALA 156 H 0.19 0.49 -0.07 -0.55 8.40 8.47 2b1iA1 ALA 156 HA 0.19 0.05 0.38 -0.75 4.34 4.20 2b1iA1 ALA 156 HB3 0.29 0.02 0.05 -0.04 1.41 1.73 2b1iA1 LYS 157 H 0.07 0.43 -0.35 -0.55 8.42 8.02 2b1iA1 LYS 157 HA 0.04 0.07 0.39 -0.75 4.32 4.07 2b1iA1 LYS 157 HB2 0.04 0.12 0.15 -0.04 1.87 2.13 2b1iA1 LYS 157 HB3 0.03 -0.06 -0.06 -0.04 1.79 1.66 2b1iA1 LYS 157 HG2 0.03 -0.03 0.01 -0.04 1.46 1.43 2b1iA1 LYS 157 HG3 0.04 0.26 0.08 -0.04 1.46 1.79 2b1iA1 LYS 157 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.56 2b1iA1 LYS 157 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.57 2b1iA1 LYS 157 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 2b1iA1 LYS 157 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2b1iA1 GLU 158 H 0.05 0.38 -0.14 -0.55 8.60 8.34 2b1iA1 GLU 158 HA 0.03 0.03 0.45 -0.75 4.29 4.04 2b1iA1 GLU 158 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 2b1iA1 GLU 158 HB3 0.04 0.06 0.22 -0.04 1.99 2.27 2b1iA1 GLU 158 HG2 0.02 0.08 -0.25 -0.04 2.34 2.15 2b1iA1 GLU 158 HG3 0.02 -0.00 0.01 -0.04 2.34 2.33 2b1iA1 MET 159 H 0.05 0.79 -0.08 -0.55 8.47 8.68 2b1iA1 MET 159 HA 0.02 0.04 0.13 -0.75 4.52 3.96 2b1iA1 MET 159 HB2 0.04 0.09 0.00 -0.04 2.15 2.23 2b1iA1 MET 159 HB3 0.00 0.13 -0.22 -0.04 2.03 1.90 2b1iA1 MET 159 HG2 0.01 -0.17 -0.33 -0.04 2.63 2.10 2b1iA1 MET 159 HG3 0.04 -0.01 -0.12 -0.04 2.56 2.43 2b1iA1 MET 159 HE3 -0.03 0.08 -0.00 -0.04 2.10 2.10 2b1iA1 ALA 160 H 0.03 0.43 -0.37 -0.55 8.40 7.95 2b1iA1 ALA 160 HA 0.01 0.11 0.51 -0.75 4.34 4.22 2b1iA1 ALA 160 HB3 0.02 -0.02 0.13 -0.04 1.41 1.50 2b1iA1 ALA 161 H 0.01 0.00 -0.75 -0.55 8.40 7.12 2b1iA1 ALA 161 HA 0.01 0.11 0.66 -0.75 4.34 4.37 2b1iA1 ALA 161 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 2b1iA1 SER 162 H 0.01 0.10 0.07 -0.55 8.46 8.09 2b1iA1 SER 162 HA 0.01 0.02 0.47 -0.75 4.49 4.24 2b1iA1 SER 162 HB2 0.01 -0.21 0.13 -0.04 3.95 3.84 2b1iA1 SER 162 HB3 0.01 0.10 0.18 -0.04 3.93 4.18 2b1iA1 LYS 163 H 0.01 0.11 0.21 -0.55 8.42 8.19 2b1iA1 LYS 163 HA 0.00 0.16 0.48 -0.75 4.32 4.20 2b1iA1 LYS 163 HB2 0.00 -0.02 0.07 -0.04 1.87 1.89 2b1iA1 LYS 163 HB3 0.00 0.02 0.16 -0.04 1.79 1.93 2b1iA1 LYS 163 HG2 0.00 0.08 0.09 -0.04 1.46 1.59 2b1iA1 LYS 163 HG3 0.01 -0.04 0.13 -0.04 1.46 1.51 2b1iA1 LYS 163 HD2 0.00 -0.03 0.05 -0.04 1.69 1.67 2b1iA1 LYS 163 HD3 0.00 0.02 0.06 -0.04 1.68 1.72 2b1iA1 LYS 163 HE2 0.00 -0.02 0.03 -0.04 2.99 2.97 2b1iA1 LYS 163 HE3 0.00 0.04 0.04 -0.04 2.99 3.03 2b1iA1 ASP 164 H 0.00 -0.06 -0.40 -0.55 8.40 7.39 2b1iA1 ASP 164 HA -0.00 0.23 0.71 -0.75 4.63 4.81 2b1iA1 ASP 164 HB2 -0.00 0.06 0.14 -0.04 2.71 2.86 2b1iA1 ASP 164 HB3 -0.00 0.00 -0.15 -0.04 2.70 2.51 2b1iA1 LYS 165 H -0.00 0.28 -0.12 -0.55 8.42 8.02 2b1iA1 LYS 165 HA -0.00 0.33 0.43 -0.75 4.32 4.32 2b1iA1 LYS 165 HB2 -0.01 0.06 -0.18 -0.04 1.87 1.70 2b1iA1 LYS 165 HB3 -0.02 -0.01 0.24 -0.04 1.79 1.96 2b1iA1 LYS 165 HG2 -0.01 0.05 0.08 -0.04 1.46 1.54 2b1iA1 LYS 165 HG3 -0.01 -0.07 -0.06 -0.04 1.46 1.29 2b1iA1 LYS 165 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 2b1iA1 LYS 165 HD3 -0.02 0.02 0.16 -0.04 1.68 1.80 2b1iA1 LYS 165 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 2b1iA1 LYS 165 HE3 -0.01 -0.08 0.00 -0.04 2.99 2.87 2b1iA1 ASP 166 H -0.00 0.01 -0.13 -0.55 8.40 7.72 2b1iA1 ASP 166 HA -0.01 0.12 0.77 -0.75 4.63 4.77 2b1iA1 ASP 166 HB2 -0.01 0.23 -0.22 -0.04 2.71 2.67 2b1iA1 ASP 166 HB3 -0.00 -0.10 -0.11 -0.04 2.70 2.45 2b1iA1 THR 167 H -0.00 0.16 0.10 -0.55 8.28 8.00 2b1iA1 THR 167 HA 0.01 0.02 0.50 -0.75 4.39 4.17 2b1iA1 THR 167 HB -0.02 -0.09 0.07 -0.04 4.32 4.24 2b1iA1 THR 167 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 2b1iA1 SER 168 H 0.00 0.01 0.13 -0.55 8.46 8.06 2b1iA1 SER 168 HA 0.01 0.21 0.61 -0.75 4.49 4.57 2b1iA1 SER 168 HB2 0.01 -0.06 0.17 -0.04 3.95 4.04 2b1iA1 SER 168 HB3 0.01 0.13 0.13 -0.04 3.93 4.17 2b1iA1 VAL 169 H 0.01 0.16 0.16 -0.55 8.24 8.02 2b1iA1 VAL 169 HA 0.02 0.29 0.49 -0.75 4.13 4.18 2b1iA1 VAL 169 HB 0.03 -0.10 0.14 -0.04 2.12 2.14 2b1iA1 VAL 169 HG13 0.05 0.04 -0.00 -0.04 0.97 1.01 2b1iA1 VAL 169 HG23 0.01 0.04 0.11 -0.04 0.95 1.07 2b1iA1 GLU 170 H 0.02 0.10 0.00 -0.55 8.60 8.18 2b1iA1 GLU 170 HA 0.04 0.09 0.40 -0.75 4.29 4.07 2b1iA1 GLU 170 HB2 0.04 -0.06 0.07 -0.04 2.09 2.10 2b1iA1 GLU 170 HB3 0.07 0.06 0.01 -0.04 1.99 2.09 2b1iA1 GLU 170 HG2 0.04 0.06 0.05 -0.04 2.34 2.45 2b1iA1 GLU 170 HG3 0.04 0.04 0.07 -0.04 2.34 2.45 2b1iA1 THR 171 H -0.03 0.05 -0.34 -0.55 8.28 7.41 2b1iA1 THR 171 HA -0.54 0.04 0.42 -0.75 4.39 3.55 2b1iA1 THR 171 HB -0.07 0.08 0.10 -0.04 4.32 4.39 2b1iA1 THR 171 HG23 -0.16 0.01 -0.09 -0.04 1.22 0.94 2b1iA1 ARG 172 H -0.06 0.44 -0.22 -0.55 8.46 8.06 2b1iA1 ARG 172 HA -0.08 -0.05 0.48 -0.75 4.34 3.94 2b1iA1 ARG 172 HB2 0.04 0.08 0.16 -0.04 1.90 2.13 2b1iA1 ARG 172 HB3 0.08 0.20 0.08 -0.04 1.80 2.11 2b1iA1 ARG 172 HG2 -0.01 -0.18 -0.02 -0.04 1.67 1.43 2b1iA1 ARG 172 HG3 -0.01 -0.06 -0.08 -0.04 1.67 1.48 2b1iA1 ARG 172 HD2 0.02 0.19 -0.65 -0.04 3.22 2.74 2b1iA1 ARG 172 HD3 -0.00 -0.03 -0.42 -0.04 3.22 2.72 2b1iA1 ARG 173 H 0.00 0.58 -0.09 -0.55 8.46 8.41 2b1iA1 ARG 173 HA -0.20 0.06 0.53 -0.75 4.34 3.98 2b1iA1 ARG 173 HB2 0.02 0.15 0.19 -0.04 1.90 2.22 2b1iA1 ARG 173 HB3 -0.00 -0.06 -0.00 -0.04 1.80 1.70 2b1iA1 ARG 173 HG2 0.11 -0.01 0.00 -0.04 1.67 1.73 2b1iA1 ARG 173 HG3 0.12 0.18 -0.05 -0.04 1.67 1.87 2b1iA1 ARG 173 HD2 0.05 -0.09 -0.10 -0.04 3.22 3.05 2b1iA1 ARG 173 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 2b1iA1 HIS 174 H -0.08 0.50 -0.08 -0.55 8.41 8.21 2b1iA1 HIS 174 HA -0.02 0.03 0.45 -0.75 4.63 4.35 2b1iA1 HIS 174 HB2 -0.00 -0.04 0.12 -0.04 3.26 3.30 2b1iA1 HIS 174 HB3 -0.00 0.03 0.12 -0.04 3.20 3.30 2b1iA1 HIS 174 HD2 -0.01 -0.05 -0.34 -0.04 6.97 6.53 2b1iA1 HIS 174 HE1 0.01 -0.04 0.00 -0.04 7.75 7.67 2b1iA1 LEU 175 H -0.27 0.69 -0.02 -0.55 8.37 8.22 2b1iA1 LEU 175 HA 0.04 -0.06 0.55 -0.75 4.35 4.13 2b1iA1 LEU 175 HB2 -0.13 0.15 0.29 -0.04 1.64 1.90 2b1iA1 LEU 175 HB3 -0.05 0.12 0.15 -0.04 1.64 1.82 2b1iA1 LEU 175 HG -0.01 -0.02 0.18 -0.04 1.64 1.75 2b1iA1 LEU 175 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.87 2b1iA1 LEU 175 HD23 -0.04 -0.03 -0.07 -0.04 0.89 0.71 2b1iA1 ALA 176 H -0.08 0.61 -0.16 -0.55 8.40 8.22 2b1iA1 ALA 176 HA -0.14 -0.04 0.56 -0.75 4.34 3.97 2b1iA1 ALA 176 HB3 -0.16 0.07 0.24 -0.04 1.41 1.53 2b1iA1 LEU 177 H -0.02 0.72 0.01 -0.55 8.37 8.53 2b1iA1 LEU 177 HA 0.13 0.01 0.47 -0.75 4.35 4.21 2b1iA1 LEU 177 HB2 0.03 0.05 0.14 -0.04 1.64 1.82 2b1iA1 LEU 177 HB3 0.06 0.16 0.20 -0.04 1.64 2.02 2b1iA1 LEU 177 HG 0.06 -0.03 -0.20 -0.04 1.64 1.42 2b1iA1 LEU 177 HD13 0.06 -0.02 0.05 -0.04 0.93 0.98 2b1iA1 LEU 177 HD23 0.04 -0.00 0.00 -0.04 0.89 0.88 2b1iA1 LYS 178 H 0.04 0.53 -0.22 -0.55 8.42 8.22 2b1iA1 LYS 178 HA 0.06 -0.01 0.46 -0.75 4.32 4.07 2b1iA1 LYS 178 HB2 0.06 0.11 0.18 -0.04 1.87 2.18 2b1iA1 LYS 178 HB3 0.01 0.22 0.23 -0.04 1.79 2.21 2b1iA1 LYS 178 HG2 -0.02 -0.07 -0.14 -0.04 1.46 1.19 2b1iA1 LYS 178 HG3 0.03 -0.03 0.06 -0.04 1.46 1.47 2b1iA1 LYS 178 HD2 0.03 0.06 0.02 -0.04 1.69 1.76 2b1iA1 LYS 178 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.65 2b1iA1 LYS 178 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 2b1iA1 LYS 178 HE3 -0.04 -0.08 -0.00 -0.04 2.99 2.82 2b1iA1 ALA 179 H -0.05 0.63 -0.06 -0.55 8.40 8.38 2b1iA1 ALA 179 HA -0.04 -0.06 0.45 -0.75 4.34 3.94 2b1iA1 ALA 179 HB3 -0.19 0.02 0.09 -0.04 1.41 1.29 2b1iA1 PHE 180 H 0.03 0.73 -0.11 -0.55 8.34 8.43 2b1iA1 PHE 180 HA 0.04 -0.00 0.47 -0.75 4.62 4.37 2b1iA1 PHE 180 HB2 0.01 0.16 0.17 -0.04 3.15 3.45 2b1iA1 PHE 180 HB3 0.02 -0.05 -0.01 -0.04 3.06 2.98 2b1iA1 PHE 180 HD2 0.01 -0.03 -0.05 -0.04 7.28 7.16 2b1iA1 PHE 180 HE2 0.05 0.04 -0.15 -0.04 7.38 7.28 2b1iA1 PHE 180 HZ 0.05 0.02 -0.06 -0.04 7.32 7.29 2b1iA1 THR 181 H 0.17 0.65 -0.08 -0.55 8.28 8.46 2b1iA1 THR 181 HA 0.10 0.01 0.45 -0.75 4.39 4.19 2b1iA1 THR 181 HB 0.10 0.11 0.21 -0.04 4.32 4.70 2b1iA1 THR 181 HG23 0.06 -0.03 -0.05 -0.04 1.22 1.16 2b1iA1 HIS 182 H 0.18 0.72 -0.12 -0.55 8.41 8.65 2b1iA1 HIS 182 HA 0.04 -0.02 0.41 -0.75 4.63 4.31 2b1iA1 HIS 182 HB2 0.00 0.07 0.15 -0.04 3.26 3.44 2b1iA1 HIS 182 HB3 -0.01 0.14 0.25 -0.04 3.20 3.53 2b1iA1 HIS 182 HD2 -0.11 0.02 -0.11 -0.04 6.97 6.72 2b1iA1 HIS 182 HE1 -0.01 -0.03 0.06 -0.04 7.75 7.73 2b1iA1 THR 183 H 0.15 0.69 -0.08 -0.55 8.28 8.49 2b1iA1 THR 183 HA 0.03 -0.05 0.49 -0.75 4.39 4.11 2b1iA1 THR 183 HB 0.10 -0.06 0.04 -0.04 4.32 4.36 2b1iA1 THR 183 HG23 0.05 0.02 0.05 -0.04 1.22 1.30 2b1iA1 ALA 184 H 0.12 0.71 -0.15 -0.55 8.40 8.54 2b1iA1 ALA 184 HA 0.06 -0.03 0.44 -0.75 4.34 4.06 2b1iA1 ALA 184 HB3 0.07 0.04 0.14 -0.04 1.41 1.62 2b1iA1 GLN 185 H 0.03 0.71 -0.12 -0.55 8.47 8.55 2b1iA1 GLN 185 HA 0.02 0.02 0.45 -0.75 4.36 4.09 2b1iA1 GLN 185 HB2 -0.04 0.12 0.18 -0.04 2.15 2.37 2b1iA1 GLN 185 HB3 -0.00 -0.08 0.02 -0.04 2.02 1.92 2b1iA1 GLN 185 HG2 0.03 -0.04 0.02 -0.04 2.40 2.36 2b1iA1 GLN 185 HG3 0.03 0.14 0.05 -0.04 2.39 2.58 2b1iA1 GLN 185 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 2b1iA1 GLN 185 HE22 0.03 0.01 -0.02 -0.04 7.69 7.66 2b1iA1 TYR 186 H 0.04 0.51 -0.15 -0.55 8.29 8.15 2b1iA1 TYR 186 HA -0.09 -0.04 0.43 -0.75 4.56 4.10 2b1iA1 TYR 186 HB2 -0.25 0.11 0.20 -0.04 3.06 3.08 2b1iA1 TYR 186 HB3 -0.10 0.11 0.25 -0.04 2.98 3.20 2b1iA1 TYR 186 HD2 -0.08 0.03 0.04 -0.04 7.15 7.10 2b1iA1 TYR 186 HE2 0.01 0.03 0.17 -0.04 6.85 7.02 2b1iA1 ASP 187 H 0.08 0.76 0.03 -0.55 8.40 8.73 2b1iA1 ASP 187 HA -0.12 -0.01 0.48 -0.75 4.63 4.22 2b1iA1 ASP 187 HB2 0.04 0.15 0.17 -0.04 2.71 3.03 2b1iA1 ASP 187 HB3 0.01 -0.01 0.01 -0.04 2.70 2.67 2b1iA1 ALA 188 H -0.00 0.63 -0.15 -0.55 8.40 8.34 2b1iA1 ALA 188 HA -0.02 -0.01 0.47 -0.75 4.34 4.02 2b1iA1 ALA 188 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2b1iA1 ALA 189 H -0.06 0.57 -0.16 -0.55 8.40 8.20 2b1iA1 ALA 189 HA -0.00 0.02 0.42 -0.75 4.34 4.03 2b1iA1 ALA 189 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2b1iA1 ILE 190 H -0.27 0.46 -0.17 -0.55 8.25 7.72 2b1iA1 ILE 190 HA -0.36 0.02 0.43 -0.75 4.18 3.51 2b1iA1 ILE 190 HB -0.29 0.10 0.20 -0.04 1.89 1.86 2b1iA1 ILE 190 HG12 -2.17 -0.02 -0.01 -0.04 1.49 -0.76 2b1iA1 ILE 190 HG13 -1.39 0.03 0.03 -0.04 1.21 -0.17 2b1iA1 ILE 190 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2b1iA1 ILE 190 HD13 -0.73 -0.03 -0.05 -0.04 0.88 0.02 2b1iA1 SER 191 H -0.05 0.81 0.05 -0.55 8.46 8.72 2b1iA1 SER 191 HA 0.10 -0.01 0.37 -0.75 4.49 4.20 2b1iA1 SER 191 HB2 -0.05 0.10 0.09 -0.04 3.95 4.04 2b1iA1 SER 191 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 2b1iA1 ASP 192 H -0.06 0.71 -0.21 -0.55 8.40 8.29 2b1iA1 ASP 192 HA -0.23 -0.01 0.29 -0.75 4.63 3.93 2b1iA1 ASP 192 HB2 -0.14 0.09 0.09 -0.04 2.71 2.71 2b1iA1 ASP 192 HB3 -0.04 0.08 0.13 -0.04 2.70 2.84 2b1iA1 TYR 193 H 0.08 0.56 -0.21 -0.55 8.29 8.17 2b1iA1 TYR 193 HA -0.15 0.02 0.31 -0.75 4.56 3.98 2b1iA1 TYR 193 HB2 -0.09 0.01 0.09 -0.04 3.06 3.03 2b1iA1 TYR 193 HB3 -0.09 0.06 0.18 -0.04 2.98 3.09 2b1iA1 TYR 193 HD2 -0.88 0.04 -0.12 -0.04 7.15 6.16 2b1iA1 TYR 193 HE2 -0.36 0.03 -0.07 -0.04 6.85 6.41 2b1iA1 PHE 194 H 0.01 0.72 -0.08 -0.55 8.34 8.44 2b1iA1 PHE 194 HA -0.45 0.01 0.67 -0.75 4.62 4.10 2b1iA1 PHE 194 HB2 0.02 0.10 0.10 -0.04 3.15 3.34 2b1iA1 PHE 194 HB3 0.05 -0.04 0.02 -0.04 3.06 3.05 2b1iA1 PHE 194 HD2 -0.36 0.01 -0.04 -0.04 7.28 6.85 2b1iA1 PHE 194 HE2 0.10 -0.04 -0.04 -0.04 7.38 7.36 2b1iA1 PHE 194 HZ 0.18 -0.05 -0.06 -0.04 7.32 7.35 2b1iA1 ARG 195 H -0.00 0.79 -0.11 -0.55 8.46 8.58 2b1iA1 ARG 195 HA 0.03 -0.01 0.50 -0.75 4.34 4.11 2b1iA1 ARG 195 HB2 -0.11 0.16 0.15 -0.04 1.90 2.05 2b1iA1 ARG 195 HB3 -0.06 -0.06 -0.15 -0.04 1.80 1.49 2b1iA1 ARG 195 HG2 0.02 -0.06 -0.02 -0.04 1.67 1.56 2b1iA1 ARG 195 HG3 -0.01 0.02 -0.03 -0.04 1.67 1.62 2b1iA1 ARG 195 HD2 0.04 0.05 -0.13 -0.04 3.22 3.14 2b1iA1 ARG 195 HD3 0.02 0.13 -0.05 -0.04 3.22 3.27 2b1iA1 LYS 196 H -0.15 0.64 -0.08 -0.55 8.42 8.27 2b1iA1 LYS 196 HA -0.08 -0.01 0.32 -0.75 4.32 3.79 2b1iA1 LYS 196 HB2 -0.26 0.13 0.11 -0.04 1.87 1.81 2b1iA1 LYS 196 HB3 -0.14 -0.03 -0.00 -0.04 1.79 1.57 2b1iA1 LYS 196 HG2 -0.07 -0.09 -0.05 -0.04 1.46 1.20 2b1iA1 LYS 196 HG3 -0.12 0.24 0.01 -0.04 1.46 1.55 2b1iA1 LYS 196 HD2 -0.09 0.04 -0.04 -0.04 1.69 1.55 2b1iA1 LYS 196 HD3 -0.05 -0.04 -0.06 -0.04 1.68 1.49 2b1iA1 LYS 196 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.81 2b1iA1 LYS 196 HE3 -0.05 -0.04 -0.12 -0.04 2.99 2.74 2b1iA1 GLU 197 H -0.36 0.35 -0.29 -0.55 8.60 7.75 2b1iA1 GLU 197 HA -0.23 0.06 0.39 -0.75 4.29 3.76 2b1iA1 GLU 197 HB2 -0.94 0.13 0.13 -0.04 2.09 1.37 2b1iA1 GLU 197 HB3 -0.81 -0.02 0.14 -0.04 1.99 1.27 2b1iA1 GLU 197 HG2 -0.38 -0.11 0.00 -0.04 2.34 1.81 2b1iA1 GLU 197 HG3 -0.23 -0.01 -0.04 -0.04 2.34 2.01 2b1iA1 TYR 198 H -0.04 0.55 -0.02 -0.55 8.29 8.22 2b1iA1 TYR 198 HA -0.00 0.17 0.88 -0.75 4.56 4.86 2b1iA1 TYR 198 HB2 0.04 0.16 0.09 -0.04 3.06 3.31 2b1iA1 TYR 198 HB3 0.00 -0.06 0.08 -0.04 2.98 2.96 2b1iA1 TYR 198 HD2 -0.01 0.09 -0.10 -0.04 7.15 7.09 2b1iA1 TYR 198 HE2 -0.17 -0.04 -0.02 -0.04 6.85 6.58 2b1iA1 SER 199 H 0.05 0.52 0.03 -0.55 8.46 8.51 2b1iA1 SER 199 HA 0.05 0.24 0.93 -0.75 4.49 4.96 2b1iA1 SER 199 HB2 0.07 -0.01 0.06 -0.04 3.95 4.04 2b1iA1 SER 199 HB3 0.03 0.01 0.18 -0.04 3.93 4.11 2b1iA1 LYS 200 H 0.01 0.17 -0.21 -0.55 8.42 7.84 2b1iA1 LYS 200 HA -0.01 0.07 0.49 -0.75 4.32 4.12 2b1iA1 LYS 200 HB2 -0.02 0.18 0.13 -0.04 1.87 2.11 2b1iA1 LYS 200 HB3 -0.00 -0.02 0.10 -0.04 1.79 1.82 2b1iA1 LYS 200 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.31 2b1iA1 LYS 200 HG3 -0.02 -0.03 0.10 -0.04 1.46 1.48 2b1iA1 LYS 200 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.63 2b1iA1 LYS 200 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.64 2b1iA1 LYS 200 HE2 -0.03 0.09 0.08 -0.04 2.99 3.09 2b1iA1 LYS 200 HE3 -0.03 -0.07 0.04 -0.04 2.99 2.90 2b1iA1 GLY 201 H -0.01 0.65 0.49 -0.55 8.43 9.01 2b1iA1 GLY 201 HA2 -0.03 -0.03 0.44 -0.51 4.01 3.88 2b1iA1 GLY 201 HA3 -0.02 0.05 0.60 -0.51 4.01 4.14 2b1iA1 VAL 202 H -0.00 0.55 -0.19 -0.55 8.24 8.05 2b1iA1 VAL 202 HA -0.02 0.19 1.05 -0.75 4.13 4.60 2b1iA1 VAL 202 HB 0.01 -0.10 0.26 -0.04 2.12 2.25 2b1iA1 VAL 202 HG13 0.00 0.03 0.05 -0.04 0.97 1.01 2b1iA1 VAL 202 HG23 0.00 0.04 -0.14 -0.04 0.95 0.81 2b1iA1 SER 203 H 0.01 0.29 0.32 -0.55 8.46 8.55 2b1iA1 SER 203 HA 0.00 -0.01 0.88 -0.75 4.49 4.60 2b1iA1 SER 203 HB2 0.05 0.13 0.06 -0.04 3.95 4.15 2b1iA1 SER 203 HB3 0.03 0.24 -0.29 -0.04 3.93 3.87 2b1iA1 GLN 204 H 0.01 0.35 0.20 -0.55 8.47 8.48 2b1iA1 GLN 204 HA 0.08 0.26 1.06 -0.75 4.36 5.00 2b1iA1 GLN 204 HB2 0.02 -0.05 -0.31 -0.04 2.15 1.77 2b1iA1 GLN 204 HB3 0.00 0.05 -0.31 -0.04 2.02 1.71 2b1iA1 GLN 204 HG2 0.07 0.06 -0.05 -0.04 2.40 2.44 2b1iA1 GLN 204 HG3 -0.02 -0.05 -0.24 -0.04 2.39 2.03 2b1iA1 GLN 204 HE21 -0.01 0.01 -0.15 -0.04 6.97 6.78 2b1iA1 GLN 204 HE22 0.02 -0.03 -0.21 -0.04 7.69 7.43 2b1iA1 LEU 205 H 0.03 0.65 0.26 -0.55 8.37 8.76 2b1iA1 LEU 205 HA -0.02 0.13 0.95 -0.75 4.35 4.65 2b1iA1 LEU 205 HB2 -0.04 -0.00 -0.24 -0.04 1.64 1.31 2b1iA1 LEU 205 HB3 -0.05 -0.16 0.12 -0.04 1.64 1.51 2b1iA1 LEU 205 HG -0.05 0.15 -0.11 -0.04 1.64 1.58 2b1iA1 LEU 205 HD13 -0.04 0.01 0.09 -0.04 0.93 0.94 2b1iA1 LEU 205 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.63 2b1iA1 PRO 206 HA 0.00 0.05 0.67 -0.51 4.44 4.65 2b1iA1 PRO 206 HB2 -0.02 0.05 0.01 -0.04 2.28 2.29 2b1iA1 PRO 206 HB3 -0.01 0.02 0.14 -0.04 2.02 2.14 2b1iA1 PRO 206 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 2b1iA1 PRO 206 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 2b1iA1 PRO 206 HD2 -0.02 0.12 0.25 -0.04 3.68 3.98 2b1iA1 PRO 206 HD3 -0.02 0.09 0.15 -0.04 3.65 3.84 2b1iA1 LEU 207 H 0.01 0.58 0.36 -0.55 8.37 8.77 2b1iA1 LEU 207 HA -0.06 0.37 0.83 -0.75 4.35 4.74 2b1iA1 LEU 207 HB2 0.05 -0.10 -0.29 -0.04 1.64 1.26 2b1iA1 LEU 207 HB3 -0.02 -0.15 -0.03 -0.04 1.64 1.40 2b1iA1 LEU 207 HG -0.01 -0.07 -0.27 -0.04 1.64 1.25 2b1iA1 LEU 207 HD13 -0.03 -0.04 -0.37 -0.04 0.93 0.44 2b1iA1 LEU 207 HD23 -0.09 0.04 -0.31 -0.04 0.89 0.49 2b1iA1 ARG 208 H -0.16 0.42 0.18 -0.55 8.46 8.36 2b1iA1 ARG 208 HA -0.09 0.08 0.31 -0.75 4.34 3.88 2b1iA1 ARG 208 HB2 -0.50 -0.12 0.02 -0.04 1.90 1.25 2b1iA1 ARG 208 HB3 -0.44 -0.02 -0.04 -0.04 1.80 1.25 2b1iA1 ARG 208 HG2 -0.08 -0.01 -0.00 -0.04 1.67 1.53 2b1iA1 ARG 208 HG3 -0.12 0.04 -0.13 -0.04 1.67 1.43 2b1iA1 ARG 208 HD2 -0.09 -0.07 0.01 -0.04 3.22 3.02 2b1iA1 ARG 208 HD3 -0.07 0.04 0.06 -0.04 3.22 3.21 2b1iA1 TYR 209 H -0.30 0.13 0.06 -0.55 8.29 7.63 2b1iA1 TYR 209 HA 0.02 0.08 0.20 -0.75 4.56 4.11 2b1iA1 TYR 209 HB2 -0.01 0.02 0.03 -0.04 3.06 3.05 2b1iA1 TYR 209 HB3 0.01 0.19 0.21 -0.04 2.98 3.36 2b1iA1 TYR 209 HD2 0.03 0.26 -0.35 -0.04 7.15 7.05 2b1iA1 TYR 209 HE2 0.04 0.01 -0.10 -0.04 6.85 6.77 2b1iA1 GLY 210 H 0.14 0.83 0.23 -0.55 8.43 9.08 2b1iA1 GLY 210 HA2 0.08 0.03 0.57 -0.51 4.01 4.18 2b1iA1 GLY 210 HA3 -0.12 0.05 0.48 -0.51 4.01 3.92 2b1iA1 MET 211 H -0.39 0.17 0.19 -0.55 8.47 7.89 2b1iA1 MET 211 HA -0.00 -0.01 0.40 -0.75 4.52 4.15 2b1iA1 MET 211 HB2 -0.35 0.00 0.17 -0.04 2.15 1.93 2b1iA1 MET 211 HB3 -0.14 0.01 0.03 -0.04 2.03 1.88 2b1iA1 MET 211 HG2 -0.03 0.02 0.03 -0.04 2.63 2.61 2b1iA1 MET 211 HG3 0.03 0.02 0.07 -0.04 2.56 2.64 2b1iA1 MET 211 HE3 -0.04 0.01 0.02 -0.04 2.10 2.05 2b1iA1 ASN 212 H -0.14 0.10 -0.27 -0.55 8.53 7.68 2b1iA1 ASN 212 HA -0.06 0.24 0.60 -0.75 4.76 4.79 2b1iA1 ASN 212 HB2 -0.28 -0.08 -0.03 -0.04 2.88 2.44 2b1iA1 ASN 212 HB3 0.11 0.02 0.07 -0.04 2.79 2.95 2b1iA1 ASN 212 HD21 0.04 0.06 -0.13 -0.04 7.03 6.96 2b1iA1 ASN 212 HD22 -0.02 -0.07 -0.14 -0.04 7.74 7.48 2b1iA1 PRO 213 HA -1.01 0.13 0.30 -0.51 4.44 3.34 2b1iA1 PRO 213 HB2 -0.19 0.02 -0.01 -0.04 2.28 2.06 2b1iA1 PRO 213 HB3 -0.45 0.09 0.07 -0.04 2.02 1.69 2b1iA1 PRO 213 HG2 -0.21 0.06 0.06 -0.04 2.03 1.90 2b1iA1 PRO 213 HG3 -0.81 0.07 0.04 -0.04 2.03 1.29 2b1iA1 PRO 213 HD2 -0.07 0.09 0.16 -0.04 3.68 3.82 2b1iA1 PRO 213 HD3 -0.20 0.18 0.20 -0.04 3.65 3.79 2b1iA1 HIS 214 H 0.10 0.05 -0.34 -0.55 8.41 7.68 2b1iA1 HIS 214 HA -0.05 0.19 0.61 -0.75 4.63 4.63 2b1iA1 HIS 214 HB2 -0.03 0.03 0.12 -0.04 3.26 3.35 2b1iA1 HIS 214 HB3 -0.05 -0.00 0.05 -0.04 3.20 3.15 2b1iA1 HIS 214 HD2 -0.02 0.02 -0.10 -0.04 6.97 6.82 2b1iA1 HIS 214 HE1 -0.04 0.02 -0.05 -0.04 7.75 7.64 2b1iA1 GLN 215 H -0.30 0.47 -0.41 -0.55 8.47 7.68 2b1iA1 GLN 215 HA -0.17 0.20 0.81 -0.75 4.36 4.44 2b1iA1 GLN 215 HB2 -0.25 -0.11 0.25 -0.04 2.15 2.00 2b1iA1 GLN 215 HB3 -0.18 0.02 0.14 -0.04 2.02 1.96 2b1iA1 GLN 215 HG2 -0.26 0.10 -0.01 -0.04 2.40 2.18 2b1iA1 GLN 215 HG3 -0.94 -0.05 -0.16 -0.04 2.39 1.20 2b1iA1 GLN 215 HE21 -0.21 0.02 0.06 -0.04 6.97 6.80 2b1iA1 GLN 215 HE22 -0.21 0.09 0.06 -0.04 7.69 7.59 2b1iA1 SER 216 H -0.02 0.44 0.07 -0.55 8.46 8.40 2b1iA1 SER 216 HA 0.05 -0.00 0.67 -0.75 4.49 4.45 2b1iA1 SER 216 HB2 0.08 0.07 -0.14 -0.04 3.95 3.92 2b1iA1 SER 216 HB3 0.03 0.02 -0.01 -0.04 3.93 3.93 2b1iA1 PRO 217 HA 0.05 0.10 0.37 -0.51 4.44 4.44 2b1iA1 PRO 217 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 2b1iA1 PRO 217 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 2b1iA1 PRO 217 HG2 0.02 0.00 -0.00 -0.04 2.03 2.01 2b1iA1 PRO 217 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 2b1iA1 PRO 217 HD2 0.02 0.03 0.17 -0.04 3.68 3.85 2b1iA1 PRO 217 HD3 0.01 0.15 0.41 -0.04 3.65 4.18 2b1iA1 ALA 218 H 0.06 0.42 0.19 -0.55 8.40 8.52 2b1iA1 ALA 218 HA 0.12 0.13 0.61 -0.75 4.34 4.44 2b1iA1 ALA 218 HB3 0.18 0.02 -0.22 -0.04 1.41 1.34 2b1iA1 GLN 219 H 0.14 0.28 0.17 -0.55 8.47 8.51 2b1iA1 GLN 219 HA 0.04 0.20 0.76 -0.75 4.36 4.60 2b1iA1 GLN 219 HB2 0.08 0.08 -0.10 -0.04 2.15 2.17 2b1iA1 GLN 219 HB3 0.06 0.04 -0.21 -0.04 2.02 1.86 2b1iA1 GLN 219 HG2 0.12 -0.07 -0.18 -0.04 2.40 2.23 2b1iA1 GLN 219 HG3 0.24 -0.02 -0.25 -0.04 2.39 2.31 2b1iA1 GLN 219 HE21 -0.07 0.01 -0.12 -0.04 6.97 6.75 2b1iA1 GLN 219 HE22 0.07 -0.03 -0.13 -0.04 7.69 7.56 2b1iA1 LEU 220 H -0.00 0.76 0.28 -0.55 8.37 8.85 2b1iA1 LEU 220 HA -0.12 0.14 0.93 -0.75 4.35 4.55 2b1iA1 LEU 220 HB2 -0.16 -0.02 -0.00 -0.04 1.64 1.41 2b1iA1 LEU 220 HB3 -0.09 0.05 0.08 -0.04 1.64 1.64 2b1iA1 LEU 220 HG -0.12 0.04 -0.35 -0.04 1.64 1.17 2b1iA1 LEU 220 HD13 -0.21 -0.01 0.01 -0.04 0.93 0.67 2b1iA1 LEU 220 HD23 -0.15 -0.01 -0.12 -0.04 0.89 0.57 2b1iA1 TYR 221 H -0.34 0.28 0.19 -0.55 8.29 7.87 2b1iA1 TYR 221 HA -0.04 0.27 0.63 -0.75 4.56 4.67 2b1iA1 TYR 221 HB2 -0.01 0.18 0.16 -0.04 3.06 3.35 2b1iA1 TYR 221 HB3 -0.02 -0.05 -0.19 -0.04 2.98 2.68 2b1iA1 TYR 221 HD2 -0.00 0.03 -0.43 -0.04 7.15 6.71 2b1iA1 TYR 221 HE2 0.02 -0.03 -0.14 -0.04 6.85 6.66 2b1iA1 THR 222 H 0.16 0.73 0.33 -0.55 8.28 8.95 2b1iA1 THR 222 HA 0.01 0.11 0.78 -0.75 4.39 4.54 2b1iA1 THR 222 HB -0.05 0.04 -0.00 -0.04 4.32 4.27 2b1iA1 THR 222 HG23 0.01 0.14 -0.19 -0.04 1.22 1.14 2b1iA1 THR 223 H 0.11 0.12 0.13 -0.55 8.28 8.09 2b1iA1 THR 223 HA 0.11 0.16 0.67 -0.75 4.39 4.58 2b1iA1 THR 223 HB 0.07 0.00 0.11 -0.04 4.32 4.47 2b1iA1 THR 223 HG23 0.17 -0.00 -0.03 -0.04 1.22 1.32 2b1iA1 ARG 224 H 0.07 -0.07 -0.24 -0.55 8.46 7.67 2b1iA1 ARG 224 HA 0.05 0.13 0.64 -0.75 4.34 4.40 2b1iA1 ARG 224 HB2 0.06 0.06 0.02 -0.04 1.90 1.99 2b1iA1 ARG 224 HB3 0.06 0.04 0.11 -0.04 1.80 1.96 2b1iA1 ARG 224 HG2 0.06 0.03 0.01 -0.04 1.67 1.72 2b1iA1 ARG 224 HG3 0.08 -0.14 0.00 -0.04 1.67 1.58 2b1iA1 ARG 224 HD2 0.20 0.04 0.04 -0.04 3.22 3.46 2b1iA1 ARG 224 HD3 0.12 0.03 0.03 -0.04 3.22 3.36 2b1iA1 PRO 225 HA 0.02 0.07 0.35 -0.51 4.44 4.37 2b1iA1 PRO 225 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 2b1iA1 PRO 225 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 2b1iA1 PRO 225 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 2b1iA1 PRO 225 HG3 0.02 0.04 0.06 -0.04 2.03 2.10 2b1iA1 PRO 225 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 2b1iA1 PRO 225 HD3 0.03 0.11 0.21 -0.04 3.65 3.96 2b1iA1 LYS 226 H 0.02 0.17 -0.36 -0.55 8.42 7.69 2b1iA1 LYS 226 HA -0.01 0.22 0.55 -0.75 4.32 4.34 2b1iA1 LYS 226 HB2 -0.00 -0.11 -0.31 -0.04 1.87 1.41 2b1iA1 LYS 226 HB3 -0.01 -0.07 -0.11 -0.04 1.79 1.55 2b1iA1 LYS 226 HG2 -0.04 0.27 -0.01 -0.04 1.46 1.65 2b1iA1 LYS 226 HG3 -0.02 0.02 0.06 -0.04 1.46 1.48 2b1iA1 LYS 226 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 2b1iA1 LYS 226 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.52 2b1iA1 LYS 226 HE2 -0.01 -0.07 -0.05 -0.04 2.99 2.82 2b1iA1 LYS 226 HE3 -0.01 -0.07 -0.09 -0.04 2.99 2.78 2b1iA1 LEU 227 H -0.04 0.93 0.42 -0.55 8.37 9.13 2b1iA1 LEU 227 HA -0.12 0.01 0.63 -0.75 4.35 4.12 2b1iA1 LEU 227 HB2 -0.08 0.17 0.00 -0.04 1.64 1.69 2b1iA1 LEU 227 HB3 -0.15 -0.10 -0.02 -0.04 1.64 1.32 2b1iA1 LEU 227 HG -0.03 -0.04 -0.16 -0.04 1.64 1.36 2b1iA1 LEU 227 HD13 -0.05 0.02 -0.43 -0.04 0.93 0.43 2b1iA1 LEU 227 HD23 -0.11 -0.04 -0.23 -0.04 0.89 0.46 2b1iA1 PRO 228 HA -0.15 0.11 0.51 -0.51 4.44 4.40 2b1iA1 PRO 228 HB2 -0.38 -0.01 0.06 -0.04 2.28 1.91 2b1iA1 PRO 228 HB3 -0.36 0.01 0.09 -0.04 2.02 1.72 2b1iA1 PRO 228 HG2 -0.59 0.05 -0.08 -0.04 2.03 1.36 2b1iA1 PRO 228 HG3 -1.72 0.04 -0.00 -0.04 2.03 0.30 2b1iA1 PRO 228 HD2 -0.35 0.07 0.18 -0.04 3.68 3.54 2b1iA1 PRO 228 HD3 -0.41 0.14 0.19 -0.04 3.65 3.53 2b1iA1 LEU 229 H -0.25 0.09 -0.30 -0.55 8.37 7.37 2b1iA1 LEU 229 HA -0.25 0.29 0.86 -0.75 4.35 4.50 2b1iA1 LEU 229 HB2 -0.30 -0.05 -0.06 -0.04 1.64 1.19 2b1iA1 LEU 229 HB3 -0.21 -0.04 0.04 -0.04 1.64 1.39 2b1iA1 LEU 229 HG -0.16 0.06 -0.29 -0.04 1.64 1.21 2b1iA1 LEU 229 HD13 -0.25 0.01 -0.20 -0.04 0.93 0.45 2b1iA1 LEU 229 HD23 -0.20 -0.02 -0.13 -0.04 0.89 0.50 2b1iA1 THR 230 H -0.13 0.70 0.31 -0.55 8.28 8.61 2b1iA1 THR 230 HA -0.08 0.23 0.92 -0.75 4.39 4.70 2b1iA1 THR 230 HB -0.05 0.05 -0.01 -0.04 4.32 4.26 2b1iA1 THR 230 HG23 -0.07 0.03 -0.16 -0.04 1.22 0.98 2b1iA1 VAL 231 H -0.06 0.24 0.14 -0.55 8.24 8.01 2b1iA1 VAL 231 HA -0.07 0.13 0.82 -0.75 4.13 4.27 2b1iA1 VAL 231 HB -0.05 -0.01 0.18 -0.04 2.12 2.20 2b1iA1 VAL 231 HG13 -0.06 0.03 -0.25 -0.04 0.97 0.66 2b1iA1 VAL 231 HG23 -0.06 -0.01 -0.07 -0.04 0.95 0.76 2b1iA1 VAL 232 H -0.09 0.70 0.40 -0.55 8.24 8.70 2b1iA1 VAL 232 HA -0.07 0.09 0.69 -0.75 4.13 4.08 2b1iA1 VAL 232 HB -0.23 0.01 -0.10 -0.04 2.12 1.77 2b1iA1 VAL 232 HG13 -0.09 -0.03 -0.01 -0.04 0.97 0.80 2b1iA1 VAL 232 HG23 -0.05 0.01 -0.19 -0.04 0.95 0.69 2b1iA1 ASN 233 H -0.11 0.34 0.30 -0.55 8.53 8.51 2b1iA1 ASN 233 HA -0.06 0.08 0.41 -0.75 4.76 4.43 2b1iA1 ASN 233 HB2 -0.10 -0.06 -0.15 -0.04 2.88 2.53 2b1iA1 ASN 233 HB3 -0.09 0.03 -0.03 -0.04 2.79 2.66 2b1iA1 ASN 233 HD21 0.00 0.43 -0.01 -0.04 7.03 7.41 2b1iA1 ASN 233 HD22 0.01 0.24 -0.14 -0.04 7.74 7.81 2b1iA1 GLY 234 H -0.04 0.13 0.11 -0.55 8.43 8.08 2b1iA1 GLY 234 HA2 -0.03 0.04 0.25 -0.51 4.01 3.75 2b1iA1 GLY 234 HA3 -0.07 0.15 0.05 -0.51 4.01 3.63 2b1iA1 SER 235 H -0.05 0.28 0.09 -0.55 8.46 8.23 2b1iA1 SER 235 HA -0.05 0.21 0.72 -0.75 4.49 4.62 2b1iA1 SER 235 HB2 -0.05 -0.08 0.11 -0.04 3.95 3.89 2b1iA1 SER 235 HB3 -0.05 0.05 0.03 -0.04 3.93 3.92 2b1iA1 PRO 236 HA -0.04 0.06 0.77 -0.51 4.44 4.72 2b1iA1 PRO 236 HB2 -0.11 0.08 -0.10 -0.04 2.28 2.11 2b1iA1 PRO 236 HB3 -0.06 0.00 -0.01 -0.04 2.02 1.92 2b1iA1 PRO 236 HG2 -0.08 0.05 0.01 -0.04 2.03 1.97 2b1iA1 PRO 236 HG3 -0.08 0.04 -0.06 -0.04 2.03 1.88 2b1iA1 PRO 236 HD2 -0.06 0.18 0.16 -0.04 3.68 3.92 2b1iA1 PRO 236 HD3 -0.06 0.16 -0.04 -0.04 3.65 3.67 2b1iA1 GLY 237 H -0.08 0.09 0.20 -0.55 8.43 8.09 2b1iA1 GLY 237 HA2 -0.16 0.04 0.94 -0.51 4.01 4.32 2b1iA1 GLY 237 HA3 -0.22 0.05 0.41 -0.51 4.01 3.74 2b1iA1 PHE 238 H 0.16 0.55 0.20 -0.55 8.34 8.70 2b1iA1 PHE 238 HA -0.05 0.10 0.28 -0.75 4.62 4.21 2b1iA1 PHE 238 HB2 0.02 0.19 0.22 -0.04 3.15 3.54 2b1iA1 PHE 238 HB3 0.04 0.01 -0.18 -0.04 3.06 2.90 2b1iA1 PHE 238 HD2 0.01 0.01 -0.14 -0.04 7.28 7.12 2b1iA1 PHE 238 HE2 0.01 0.04 -0.00 -0.04 7.38 7.39 2b1iA1 PHE 238 HZ 0.00 0.03 0.01 -0.04 7.32 7.33 2b1iA1 ILE 239 H 0.22 0.22 -0.07 -0.55 8.25 8.07 2b1iA1 ILE 239 HA 0.16 0.07 0.32 -0.75 4.18 3.97 2b1iA1 ILE 239 HB 0.13 0.04 0.08 -0.04 1.89 2.10 2b1iA1 ILE 239 HG12 0.21 0.01 0.04 -0.04 1.49 1.70 2b1iA1 ILE 239 HG13 0.25 -0.08 0.05 -0.04 1.21 1.39 2b1iA1 ILE 239 HG23 0.07 0.02 -0.06 -0.04 0.93 0.92 2b1iA1 ILE 239 HD13 0.17 0.03 0.10 -0.04 0.88 1.15 2b1iA1 ASN 240 H -0.01 0.06 -0.36 -0.55 8.53 7.68 2b1iA1 ASN 240 HA -0.14 0.06 0.34 -0.75 4.76 4.26 2b1iA1 ASN 240 HB2 -0.11 0.20 0.07 -0.04 2.88 2.99 2b1iA1 ASN 240 HB3 -0.10 0.05 -0.03 -0.04 2.79 2.67 2b1iA1 ASN 240 HD21 0.13 0.10 0.01 -0.04 7.03 7.22 2b1iA1 ASN 240 HD22 0.15 -0.05 -0.03 -0.04 7.74 7.77 2b1iA1 LEU 241 H -0.22 0.45 -0.43 -0.55 8.37 7.63 2b1iA1 LEU 241 HA -0.40 0.05 0.49 -0.75 4.35 3.73 2b1iA1 LEU 241 HB2 -0.33 0.11 0.04 -0.04 1.64 1.42 2b1iA1 LEU 241 HB3 -0.27 -0.04 -0.01 -0.04 1.64 1.28 2b1iA1 LEU 241 HG -0.21 0.20 -0.08 -0.04 1.64 1.51 2b1iA1 LEU 241 HD13 -0.20 0.00 -0.12 -0.04 0.93 0.57 2b1iA1 LEU 241 HD23 -0.23 -0.01 -0.20 -0.04 0.89 0.41 2b1iA1 CYS 242 H -0.18 0.39 0.00 -0.55 8.50 8.16 2b1iA1 CYS 242 HA -0.10 0.06 0.51 -0.75 4.58 4.30 2b1iA1 CYS 242 HB2 0.05 0.03 0.14 -0.04 2.97 3.15 2b1iA1 CYS 242 HB3 0.08 0.02 -0.02 -0.04 2.97 3.01 2b1iA1 ASP 243 H -0.11 0.64 -0.16 -0.55 8.40 8.22 2b1iA1 ASP 243 HA 0.10 0.04 0.39 -0.75 4.63 4.40 2b1iA1 ASP 243 HB2 -0.18 0.13 0.09 -0.04 2.71 2.72 2b1iA1 ASP 243 HB3 0.14 0.01 -0.11 -0.04 2.70 2.70 2b1iA1 ALA 244 H -0.59 0.67 -0.09 -0.55 8.40 7.84 2b1iA1 ALA 244 HA -0.22 -0.00 0.16 -0.75 4.34 3.53 2b1iA1 ALA 244 HB3 -0.62 0.01 0.02 -0.04 1.41 0.77 2b1iA1 LEU 245 H -0.22 0.55 -0.36 -0.55 8.37 7.80 2b1iA1 LEU 245 HA -0.03 0.04 0.21 -0.75 4.35 3.81 2b1iA1 LEU 245 HB2 -0.11 0.15 0.11 -0.04 1.64 1.76 2b1iA1 LEU 245 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.52 2b1iA1 LEU 245 HG -0.19 -0.05 -0.04 -0.04 1.64 1.32 2b1iA1 LEU 245 HD13 -0.16 -0.00 -0.06 -0.04 0.93 0.67 2b1iA1 LEU 245 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.63 2b1iA1 ASN 246 H -0.17 0.41 -0.20 -0.55 8.53 8.02 2b1iA1 ASN 246 HA -0.17 0.06 0.64 -0.75 4.76 4.53 2b1iA1 ASN 246 HB2 -0.09 0.12 0.15 -0.04 2.88 3.01 2b1iA1 ASN 246 HB3 0.13 0.07 -0.02 -0.04 2.79 2.93 2b1iA1 ASN 246 HD21 0.20 -0.14 0.02 -0.04 7.03 7.08 2b1iA1 ASN 246 HD22 0.13 0.49 0.14 -0.04 7.74 8.45 2b1iA1 ALA 247 H -0.73 0.72 -0.17 -0.55 8.40 7.68 2b1iA1 ALA 247 HA -0.72 0.03 0.31 -0.75 4.34 3.22 2b1iA1 ALA 247 HB3 -0.49 -0.02 -0.11 -0.04 1.41 0.75 2b1iA1 TRP 248 H -0.02 0.73 -0.23 -0.55 7.97 7.90 2b1iA1 TRP 248 HA -0.12 -0.04 0.35 -0.75 4.62 4.07 2b1iA1 TRP 248 HB2 -0.12 0.02 0.01 -0.04 3.23 3.10 2b1iA1 TRP 248 HB3 -0.15 0.10 0.06 -0.04 3.23 3.20 2b1iA1 TRP 248 HD1 -0.03 0.03 -0.19 -0.04 7.22 6.99 2b1iA1 TRP 248 HE1 0.03 0.12 -0.14 -0.04 10.20 10.18 2b1iA1 TRP 248 HE3 -0.06 -0.03 -0.13 -0.04 7.59 7.33 2b1iA1 TRP 248 HZ2 -0.01 0.01 -0.07 -0.04 7.44 7.33 2b1iA1 TRP 248 HZ3 -0.05 0.29 0.04 -0.04 7.13 7.36 2b1iA1 TRP 248 HH2 -0.04 0.01 -0.01 -0.04 7.19 7.11 2b1iA1 GLN 249 H -0.18 0.46 -0.28 -0.55 8.47 7.93 2b1iA1 GLN 249 HA -0.41 0.01 0.39 -0.75 4.36 3.60 2b1iA1 GLN 249 HB2 -0.83 0.17 0.14 -0.04 2.15 1.59 2b1iA1 GLN 249 HB3 -0.40 -0.03 -0.01 -0.04 2.02 1.54 2b1iA1 GLN 249 HG2 0.01 -0.06 0.02 -0.04 2.40 2.34 2b1iA1 GLN 249 HG3 0.00 0.20 0.12 -0.04 2.39 2.68 2b1iA1 GLN 249 HE21 0.14 -0.10 -0.09 -0.04 6.97 6.88 2b1iA1 GLN 249 HE22 -0.00 0.35 -0.22 -0.04 7.69 7.78 2b1iA1 LEU 250 H -0.60 0.54 -0.28 -0.55 8.37 7.48 2b1iA1 LEU 250 HA -0.20 0.04 0.23 -0.75 4.35 3.67 2b1iA1 LEU 250 HB2 -0.17 0.16 0.08 -0.04 1.64 1.66 2b1iA1 LEU 250 HB3 -0.05 0.02 0.05 -0.04 1.64 1.62 2b1iA1 LEU 250 HG 0.20 0.08 -0.21 -0.04 1.64 1.67 2b1iA1 LEU 250 HD13 0.34 -0.00 -0.08 -0.04 0.93 1.14 2b1iA1 LEU 250 HD23 0.07 -0.04 -0.25 -0.04 0.89 0.62 2b1iA1 VAL 251 H -0.28 0.57 -0.24 -0.55 8.24 7.75 2b1iA1 VAL 251 HA -0.12 -0.00 0.17 -0.75 4.13 3.42 2b1iA1 VAL 251 HB -0.11 -0.11 -0.30 -0.04 2.12 1.56 2b1iA1 VAL 251 HG13 -0.01 0.11 -0.29 -0.04 0.97 0.75 2b1iA1 VAL 251 HG23 -0.32 0.03 -0.33 -0.04 0.95 0.29 2b1iA1 LYS 252 H -0.71 0.71 -0.21 -0.55 8.42 7.66 2b1iA1 LYS 252 HA -0.51 -0.01 0.57 -0.75 4.32 3.61 2b1iA1 LYS 252 HB2 -1.59 0.05 0.07 -0.04 1.87 0.37 2b1iA1 LYS 252 HB3 -0.61 0.07 0.12 -0.04 1.79 1.33 2b1iA1 LYS 252 HG2 -0.20 -0.06 -0.12 -0.04 1.46 1.03 2b1iA1 LYS 252 HG3 -0.27 -0.06 0.08 -0.04 1.46 1.16 2b1iA1 LYS 252 HD2 0.16 -0.00 -0.00 -0.04 1.69 1.80 2b1iA1 LYS 252 HD3 -0.10 -0.02 -0.04 -0.04 1.68 1.47 2b1iA1 LYS 252 HE2 -0.00 -0.11 -0.02 -0.04 2.99 2.81 2b1iA1 LYS 252 HE3 0.05 -0.04 0.04 -0.04 2.99 3.00 2b1iA1 GLU 253 H -0.25 0.77 -0.16 -0.55 8.60 8.42 2b1iA1 GLU 253 HA -0.09 0.01 0.39 -0.75 4.29 3.84 2b1iA1 GLU 253 HB2 -0.02 0.20 0.13 -0.04 2.09 2.36 2b1iA1 GLU 253 HB3 0.00 -0.08 -0.02 -0.04 1.99 1.85 2b1iA1 GLU 253 HG2 -0.02 -0.08 0.01 -0.04 2.34 2.20 2b1iA1 GLU 253 HG3 -0.07 0.03 0.03 -0.04 2.34 2.29 2b1iA1 LEU 254 H -0.10 0.68 -0.07 -0.55 8.37 8.33 2b1iA1 LEU 254 HA -0.02 0.01 0.40 -0.75 4.35 3.99 2b1iA1 LEU 254 HB2 -0.06 0.04 0.10 -0.04 1.64 1.68 2b1iA1 LEU 254 HB3 -0.02 -0.04 -0.13 -0.04 1.64 1.40 2b1iA1 LEU 254 HG 0.01 0.11 -0.09 -0.04 1.64 1.63 2b1iA1 LEU 254 HD13 0.02 -0.02 -0.21 -0.04 0.93 0.68 2b1iA1 LEU 254 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 2b1iA1 LYS 255 H -0.11 0.61 -0.25 -0.55 8.42 8.11 2b1iA1 LYS 255 HA -0.04 0.09 0.42 -0.75 4.32 4.04 2b1iA1 LYS 255 HB2 -0.09 -0.06 0.16 -0.04 1.87 1.84 2b1iA1 LYS 255 HB3 -0.12 0.17 0.19 -0.04 1.79 1.99 2b1iA1 LYS 255 HG2 -0.04 0.00 -0.27 -0.04 1.46 1.11 2b1iA1 LYS 255 HG3 -0.03 -0.09 -0.23 -0.04 1.46 1.07 2b1iA1 LYS 255 HD2 -0.04 -0.12 -0.10 -0.04 1.69 1.39 2b1iA1 LYS 255 HD3 -0.05 0.11 -0.01 -0.04 1.68 1.69 2b1iA1 LYS 255 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2b1iA1 LYS 255 HE3 -0.01 0.01 -0.10 -0.04 2.99 2.86 2b1iA1 GLN 256 H -0.08 0.68 -0.10 -0.55 8.47 8.43 2b1iA1 GLN 256 HA -0.03 -0.02 0.46 -0.75 4.36 4.02 2b1iA1 GLN 256 HB2 -0.05 0.09 0.17 -0.04 2.15 2.31 2b1iA1 GLN 256 HB3 -0.04 -0.09 0.01 -0.04 2.02 1.87 2b1iA1 GLN 256 HG2 -0.04 -0.10 0.03 -0.04 2.40 2.25 2b1iA1 GLN 256 HG3 -0.09 0.26 0.12 -0.04 2.39 2.64 2b1iA1 GLN 256 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.89 2b1iA1 GLN 256 HE22 -0.02 -0.05 -0.02 -0.04 7.69 7.56 2b1iA1 ALA 257 H -0.03 0.72 -0.17 -0.55 8.40 8.37 2b1iA1 ALA 257 HA -0.02 -0.06 0.34 -0.75 4.34 3.86 2b1iA1 ALA 257 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.48 2b1iA1 LEU 258 H -0.02 0.29 -0.30 -0.55 8.37 7.80 2b1iA1 LEU 258 HA 0.00 0.13 0.75 -0.75 4.35 4.47 2b1iA1 LEU 258 HB2 -0.00 0.17 0.05 -0.04 1.64 1.82 2b1iA1 LEU 258 HB3 -0.00 -0.09 -0.02 -0.04 1.64 1.48 2b1iA1 LEU 258 HG 0.01 -0.04 -0.33 -0.04 1.64 1.23 2b1iA1 LEU 258 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.83 2b1iA1 LEU 258 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 2b1iA1 GLY 259 H -0.02 0.66 0.12 -0.55 8.43 8.65 2b1iA1 GLY 259 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 2b1iA1 GLY 259 HA3 -0.01 0.02 0.49 -0.51 4.01 4.01 2b1iA1 ILE 260 H -0.01 0.23 -0.03 -0.55 8.25 7.89 2b1iA1 ILE 260 HA 0.00 0.17 0.82 -0.75 4.18 4.42 2b1iA1 ILE 260 HB 0.01 -0.04 -0.10 -0.04 1.89 1.72 2b1iA1 ILE 260 HG12 0.01 0.01 -0.16 -0.04 1.49 1.30 2b1iA1 ILE 260 HG13 0.00 0.11 -0.74 -0.04 1.21 0.54 2b1iA1 ILE 260 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 2b1iA1 ILE 260 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.69 2b1iA1 PRO 261 HA -0.00 0.06 0.48 -0.51 4.44 4.46 2b1iA1 PRO 261 HB2 0.02 -0.01 -0.23 -0.04 2.28 2.03 2b1iA1 PRO 261 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 2b1iA1 PRO 261 HG2 0.01 -0.06 0.04 -0.04 2.03 1.98 2b1iA1 PRO 261 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 2b1iA1 PRO 261 HD2 0.01 0.12 0.20 -0.04 3.68 3.96 2b1iA1 PRO 261 HD3 0.00 0.23 0.10 -0.04 3.65 3.94 2b1iA1 ALA 262 H -0.01 0.10 0.32 -0.55 8.40 8.26 2b1iA1 ALA 262 HA 0.03 0.29 1.19 -0.75 4.34 5.09 2b1iA1 ALA 262 HB3 -0.02 0.06 0.00 -0.04 1.41 1.40 2b1iA1 ALA 263 H 0.07 0.70 0.43 -0.55 8.40 9.05 2b1iA1 ALA 263 HA 0.09 0.25 0.95 -0.75 4.34 4.88 2b1iA1 ALA 263 HB3 0.20 0.01 -0.24 -0.04 1.41 1.33 2b1iA1 ALA 264 H 0.19 0.58 0.45 -0.55 8.40 9.08 2b1iA1 ALA 264 HA 0.20 0.15 0.77 -0.75 4.34 4.71 2b1iA1 ALA 264 HB3 0.26 0.01 0.05 -0.04 1.41 1.69 2b1iA1 SER 265 H 0.24 0.76 0.29 -0.55 8.46 9.20 2b1iA1 SER 265 HA 0.37 0.16 0.88 -0.75 4.49 5.14 2b1iA1 SER 265 HB2 0.28 -0.02 -0.25 -0.04 3.95 3.92 2b1iA1 SER 265 HB3 0.16 -0.02 0.00 -0.04 3.93 4.03 2b1iA1 PHE 266 H 0.42 0.82 0.37 -0.55 8.34 9.40 2b1iA1 PHE 266 HA 0.13 0.21 1.12 -0.75 4.62 5.32 2b1iA1 PHE 266 HB2 0.17 0.14 0.05 -0.04 3.15 3.47 2b1iA1 PHE 266 HB3 0.13 -0.16 -0.11 -0.04 3.06 2.87 2b1iA1 PHE 266 HD2 0.10 -0.16 -0.31 -0.04 7.28 6.87 2b1iA1 PHE 266 HE2 0.09 0.09 -0.24 -0.04 7.38 7.28 2b1iA1 PHE 266 HZ 0.09 0.17 -0.20 -0.04 7.32 7.33 2b1iA1 LYS 267 H 0.00 0.82 0.26 -0.55 8.42 8.95 2b1iA1 LYS 267 HA 0.12 0.06 0.67 -0.75 4.32 4.41 2b1iA1 LYS 267 HB2 0.14 0.14 -0.17 -0.04 1.87 1.93 2b1iA1 LYS 267 HB3 0.11 -0.01 0.01 -0.04 1.79 1.87 2b1iA1 LYS 267 HG2 0.20 -0.01 -0.02 -0.04 1.46 1.58 2b1iA1 LYS 267 HG3 0.12 -0.17 -0.07 -0.04 1.46 1.29 2b1iA1 LYS 267 HD2 0.10 -0.07 -0.12 -0.04 1.69 1.56 2b1iA1 LYS 267 HD3 0.17 0.30 -0.14 -0.04 1.68 1.97 2b1iA1 LYS 267 HE2 0.14 -0.18 0.01 -0.04 2.99 2.91 2b1iA1 LYS 267 HE3 0.15 -0.04 0.04 -0.04 2.99 3.09 2b1iA1 HIS 268 H -0.16 0.17 0.10 -0.55 8.41 7.98 2b1iA1 HIS 268 HA 0.13 -0.01 0.30 -0.75 4.63 4.30 2b1iA1 HIS 268 HB2 0.08 0.12 -0.12 -0.04 3.26 3.31 2b1iA1 HIS 268 HB3 0.09 0.01 0.20 -0.04 3.20 3.45 2b1iA1 HIS 268 HD2 0.10 -0.02 0.05 -0.04 6.97 7.06 2b1iA1 HIS 268 HE1 0.10 0.02 0.01 -0.04 7.75 7.83 2b1iA1 VAL 269 H 0.24 -0.00 -0.41 -0.55 8.24 7.52 2b1iA1 VAL 269 HA 0.43 -0.02 0.12 -0.75 4.13 3.91 2b1iA1 VAL 269 HB 0.19 0.12 -0.10 -0.04 2.12 2.29 2b1iA1 VAL 269 HG13 0.24 0.01 -0.08 -0.04 0.97 1.09 2b1iA1 VAL 269 HG23 0.18 -0.05 -0.28 -0.04 0.95 0.76 2b1iA1 SER 270 H 0.02 0.40 -0.42 -0.55 8.46 7.91 2b1iA1 SER 270 HA -0.11 0.33 0.69 -0.75 4.49 4.65 2b1iA1 SER 270 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.94 2b1iA1 SER 270 HB3 -0.06 0.11 0.05 -0.04 3.93 3.99 2b1iA1 PRO 271 HA -0.84 0.07 0.67 -0.51 4.44 3.83 2b1iA1 PRO 271 HB2 -0.08 -0.04 -0.22 -0.04 2.28 1.90 2b1iA1 PRO 271 HB3 -0.04 0.04 -0.01 -0.04 2.02 1.96 2b1iA1 PRO 271 HG2 -0.03 -0.00 -0.10 -0.04 2.03 1.86 2b1iA1 PRO 271 HG3 0.05 0.04 -0.07 -0.04 2.03 2.01 2b1iA1 PRO 271 HD2 -0.13 0.02 0.09 -0.04 3.68 3.63 2b1iA1 PRO 271 HD3 -0.19 0.49 0.02 -0.04 3.65 3.92 2b1iA1 ALA 272 H -0.05 0.66 0.50 -0.55 8.40 8.96 2b1iA1 ALA 272 HA 0.02 0.05 0.65 -0.75 4.34 4.31 2b1iA1 ALA 272 HB3 0.08 -0.02 -0.14 -0.04 1.41 1.29 2b1iA1 GLY 273 H 0.06 0.31 0.29 -0.55 8.43 8.54 2b1iA1 GLY 273 HA2 0.02 0.07 0.15 -0.51 4.01 3.73 2b1iA1 GLY 273 HA3 0.04 0.30 0.57 -0.51 4.01 4.42 2b1iA1 ALA 274 H 0.03 0.33 0.29 -0.55 8.40 8.51 2b1iA1 ALA 274 HA 0.11 0.12 0.69 -0.75 4.34 4.50 2b1iA1 ALA 274 HB3 0.09 0.03 0.00 -0.04 1.41 1.49 2b1iA1 ALA 275 H 0.07 0.56 0.41 -0.55 8.40 8.89 2b1iA1 ALA 275 HA 0.03 0.22 1.05 -0.75 4.34 4.88 2b1iA1 ALA 275 HB3 0.05 0.10 -0.13 -0.04 1.41 1.39 2b1iA1 VAL 276 H 0.03 0.62 0.38 -0.55 8.24 8.71 2b1iA1 VAL 276 HA 0.03 0.21 0.93 -0.75 4.13 4.54 2b1iA1 VAL 276 HB 0.02 -0.05 -0.05 -0.04 2.12 1.99 2b1iA1 VAL 276 HG13 0.00 0.01 -0.12 -0.04 0.97 0.83 2b1iA1 VAL 276 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.92 2b1iA1 GLY 277 H 0.03 0.43 0.05 -0.55 8.43 8.39 2b1iA1 GLY 277 HA2 0.06 0.05 0.08 -0.51 4.01 3.69 2b1iA1 GLY 277 HA3 0.04 0.10 0.37 -0.51 4.01 4.01 2b1iA1 ILE 278 H 0.05 0.61 -0.19 -0.55 8.25 8.18 2b1iA1 ILE 278 HA 0.04 0.03 0.54 -0.75 4.18 4.03 2b1iA1 ILE 278 HB 0.07 0.18 0.04 -0.04 1.89 2.13 2b1iA1 ILE 278 HG12 0.04 0.07 -0.13 -0.04 1.49 1.43 2b1iA1 ILE 278 HG13 0.03 -0.11 -0.26 -0.04 1.21 0.83 2b1iA1 ILE 278 HG23 0.06 0.00 -0.08 -0.04 0.93 0.87 2b1iA1 ILE 278 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.69 2b1iA1 PRO 279 HA 0.06 -0.02 0.27 -0.51 4.44 4.24 2b1iA1 PRO 279 HB2 0.06 -0.03 -0.04 -0.04 2.28 2.22 2b1iA1 PRO 279 HB3 0.03 0.04 0.02 -0.04 2.02 2.07 2b1iA1 PRO 279 HG2 0.03 -0.01 0.06 -0.04 2.03 2.06 2b1iA1 PRO 279 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 2b1iA1 PRO 279 HD2 0.04 0.03 0.15 -0.04 3.68 3.87 2b1iA1 PRO 279 HD3 0.03 0.19 0.26 -0.04 3.65 4.09 2b1iA1 LEU 280 H 0.13 0.08 0.10 -0.55 8.37 8.13 2b1iA1 LEU 280 HA 0.17 0.12 0.62 -0.75 4.35 4.50 2b1iA1 LEU 280 HB2 0.28 -0.06 0.05 -0.04 1.64 1.87 2b1iA1 LEU 280 HB3 0.18 0.03 -0.09 -0.04 1.64 1.71 2b1iA1 LEU 280 HG 0.16 0.06 -0.11 -0.04 1.64 1.70 2b1iA1 LEU 280 HD13 0.12 0.08 -0.06 -0.04 0.93 1.03 2b1iA1 LEU 280 HD23 0.13 -0.01 -0.29 -0.04 0.89 0.68 2b1iA1 SER 281 H 0.15 0.16 0.13 -0.55 8.46 8.37 2b1iA1 SER 281 HA 0.15 0.15 0.62 -0.75 4.49 4.67 2b1iA1 SER 281 HB2 0.09 -0.08 0.13 -0.04 3.95 4.04 2b1iA1 SER 281 HB3 0.12 0.14 0.13 -0.04 3.93 4.28 2b1iA1 GLU 282 H 0.01 0.19 0.12 -0.55 8.60 8.38 2b1iA1 GLU 282 HA -0.58 0.11 0.39 -0.75 4.29 3.46 2b1iA1 GLU 282 HB2 0.02 -0.00 0.09 -0.04 2.09 2.16 2b1iA1 GLU 282 HB3 0.12 0.06 0.04 -0.04 1.99 2.16 2b1iA1 GLU 282 HG2 -0.13 0.04 0.02 -0.04 2.34 2.22 2b1iA1 GLU 282 HG3 0.07 -0.02 0.09 -0.04 2.34 2.43 2b1iA1 GLU 283 H 0.02 0.07 -0.13 -0.55 8.60 8.01 2b1iA1 GLU 283 HA -0.03 0.14 0.45 -0.75 4.29 4.09 2b1iA1 GLU 283 HB2 0.08 -0.11 0.09 -0.04 2.09 2.10 2b1iA1 GLU 283 HB3 0.10 0.12 -0.09 -0.04 1.99 2.08 2b1iA1 GLU 283 HG2 -0.01 0.07 0.06 -0.04 2.34 2.42 2b1iA1 GLU 283 HG3 0.04 -0.06 0.04 -0.04 2.34 2.32 2b1iA1 GLU 284 H 0.06 0.01 -0.34 -0.55 8.60 7.79 2b1iA1 GLU 284 HA 0.00 0.16 0.35 -0.75 4.29 4.05 2b1iA1 GLU 284 HB2 0.20 -0.07 0.09 -0.04 2.09 2.27 2b1iA1 GLU 284 HB3 0.14 -0.00 0.06 -0.04 1.99 2.15 2b1iA1 GLU 284 HG2 0.27 0.06 -0.04 -0.04 2.34 2.59 2b1iA1 GLU 284 HG3 0.20 -0.00 -0.11 -0.04 2.34 2.38 2b1iA1 ALA 285 H -0.04 0.55 -0.23 -0.55 8.40 8.13 2b1iA1 ALA 285 HA 0.07 0.04 0.23 -0.75 4.34 3.93 2b1iA1 ALA 285 HB3 -0.10 0.02 -0.08 -0.04 1.41 1.21 2b1iA1 GLN 286 H -0.01 0.48 -0.35 -0.55 8.47 8.04 2b1iA1 GLN 286 HA -0.00 -0.14 0.47 -0.75 4.36 3.94 2b1iA1 GLN 286 HB2 -0.09 0.10 0.24 -0.04 2.15 2.37 2b1iA1 GLN 286 HB3 -0.11 0.12 -0.03 -0.04 2.02 1.96 2b1iA1 GLN 286 HG2 -0.13 0.05 0.08 -0.04 2.40 2.35 2b1iA1 GLN 286 HG3 -0.27 -0.15 0.05 -0.04 2.39 1.98 2b1iA1 GLN 286 HE21 -0.13 -0.07 -0.00 -0.04 6.97 6.73 2b1iA1 GLN 286 HE22 -0.12 0.19 0.14 -0.04 7.69 7.85 2b1iA1 VAL 287 H -0.13 0.42 -0.05 -0.55 8.24 7.93 2b1iA1 VAL 287 HA -0.16 0.09 0.41 -0.75 4.13 3.72 2b1iA1 VAL 287 HB -0.24 -0.01 0.13 -0.04 2.12 1.96 2b1iA1 VAL 287 HG13 -0.36 0.02 -0.11 -0.04 0.97 0.47 2b1iA1 VAL 287 HG23 -0.87 0.10 -0.04 -0.04 0.95 0.09 2b1iA1 CYS 288 H 0.00 0.60 -0.21 -0.55 8.50 8.34 2b1iA1 CYS 288 HA 0.04 0.14 0.50 -0.75 4.58 4.51 2b1iA1 CYS 288 HB2 0.06 -0.07 -0.08 -0.04 2.97 2.84 2b1iA1 CYS 288 HB3 0.04 -0.06 -0.08 -0.04 2.97 2.83 2b1iA1 MET 289 H 0.00 0.38 -0.62 -0.55 8.47 7.69 2b1iA1 MET 289 HA 0.01 -0.02 0.34 -0.75 4.52 4.10 2b1iA1 MET 289 HB2 0.01 0.16 0.01 -0.04 2.15 2.28 2b1iA1 MET 289 HB3 -0.01 -0.14 0.17 -0.04 2.03 2.01 2b1iA1 MET 289 HG2 -0.01 0.22 -0.31 -0.04 2.63 2.50 2b1iA1 MET 289 HG3 -0.01 -0.07 -0.10 -0.04 2.56 2.34 2b1iA1 MET 289 HE3 -0.02 0.05 0.04 -0.04 2.10 2.13 2b1iA1 VAL 290 H 0.06 0.64 -0.08 -0.55 8.24 8.31 2b1iA1 VAL 290 HA 0.05 0.17 0.72 -0.75 4.13 4.31 2b1iA1 VAL 290 HB 0.07 -0.15 0.03 -0.04 2.12 2.03 2b1iA1 VAL 290 HG13 0.05 0.09 -0.25 -0.04 0.97 0.82 2b1iA1 VAL 290 HG23 0.09 0.00 -0.21 -0.04 0.95 0.79 2b1iA1 HIS 291 H 0.12 0.28 -0.10 -0.55 8.41 8.16 2b1iA1 HIS 291 HA 0.00 0.05 0.34 -0.75 4.63 4.26 2b1iA1 HIS 291 HB2 -0.05 0.07 -0.21 -0.04 3.26 3.03 2b1iA1 HIS 291 HB3 -0.02 0.04 0.02 -0.04 3.20 3.20 2b1iA1 HIS 291 HD2 -0.16 0.12 0.06 -0.04 6.97 6.95 2b1iA1 HIS 291 HE1 -0.00 0.00 -0.06 -0.04 7.75 7.65 2b1iA1 ASP 292 H 0.10 0.17 -0.21 -0.55 8.40 7.91 2b1iA1 ASP 292 HA 0.04 0.08 0.36 -0.75 4.63 4.36 2b1iA1 ASP 292 HB2 0.03 0.01 0.03 -0.04 2.71 2.74 2b1iA1 ASP 292 HB3 0.06 0.03 0.04 -0.04 2.70 2.79 2b1iA1 LEU 293 H 0.03 0.31 -0.80 -0.55 8.37 7.37 2b1iA1 LEU 293 HA 0.01 0.13 0.58 -0.75 4.35 4.32 2b1iA1 LEU 293 HB2 0.05 0.19 -0.03 -0.04 1.64 1.81 2b1iA1 LEU 293 HB3 0.03 -0.11 -0.02 -0.04 1.64 1.50 2b1iA1 LEU 293 HG 0.03 -0.06 -0.17 -0.04 1.64 1.40 2b1iA1 LEU 293 HD13 0.04 0.03 -0.12 -0.04 0.93 0.84 2b1iA1 LEU 293 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 2b1iA1 HIS 294 H 0.03 0.46 -0.26 -0.55 8.41 8.09 2b1iA1 HIS 294 HA -0.03 0.02 0.12 -0.75 4.63 3.99 2b1iA1 HIS 294 HB2 -0.19 0.03 0.18 -0.04 3.26 3.25 2b1iA1 HIS 294 HB3 -0.20 -0.01 0.11 -0.04 3.20 3.05 2b1iA1 HIS 294 HD2 0.02 -0.04 -0.07 -0.04 6.97 6.83 2b1iA1 HIS 294 HE1 0.02 -0.08 -0.08 -0.04 7.75 7.56 2b1iA1 LYS 295 H -0.03 0.13 -0.25 -0.55 8.42 7.73 2b1iA1 LYS 295 HA -0.16 0.10 0.36 -0.75 4.32 3.86 2b1iA1 LYS 295 HB2 -0.04 0.00 0.09 -0.04 1.87 1.88 2b1iA1 LYS 295 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.76 2b1iA1 LYS 295 HG2 -0.02 0.00 -0.05 -0.04 1.46 1.35 2b1iA1 LYS 295 HG3 -0.02 0.00 -0.14 -0.04 1.46 1.26 2b1iA1 LYS 295 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.62 2b1iA1 LYS 295 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2b1iA1 LYS 295 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2b1iA1 LYS 295 HE3 -0.01 0.07 -0.02 -0.04 2.99 2.99 2b1iA1 THR 296 H -0.03 0.50 -0.18 -0.55 8.28 8.02 2b1iA1 THR 296 HA -0.02 0.10 0.59 -0.75 4.39 4.31 2b1iA1 THR 296 HB -0.00 -0.12 0.10 -0.04 4.32 4.26 2b1iA1 THR 296 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 2b1iA1 LEU 297 H -0.06 0.43 -0.37 -0.55 8.37 7.82 2b1iA1 LEU 297 HA 0.01 -0.17 0.23 -0.75 4.35 3.67 2b1iA1 LEU 297 HB2 -0.06 0.17 0.08 -0.04 1.64 1.79 2b1iA1 LEU 297 HB3 0.02 -0.06 -0.10 -0.04 1.64 1.46 2b1iA1 LEU 297 HG 0.02 0.10 -0.25 -0.04 1.64 1.47 2b1iA1 LEU 297 HD13 0.13 0.00 -0.13 -0.04 0.93 0.89 2b1iA1 LEU 297 HD23 0.06 -0.04 -0.25 -0.04 0.89 0.61 2b1iA1 THR 298 H 0.02 -0.09 0.23 -0.55 8.28 7.89 2b1iA1 THR 298 HA 0.00 0.30 0.76 -0.75 4.39 4.69 2b1iA1 THR 298 HB 0.01 0.04 0.19 -0.04 4.32 4.52 2b1iA1 THR 298 HG23 0.01 0.07 0.09 -0.04 1.22 1.34 2b1iA1 PRO 299 HA 0.03 0.24 0.45 -0.51 4.44 4.65 2b1iA1 PRO 299 HB2 0.02 -0.06 0.09 -0.04 2.28 2.29 2b1iA1 PRO 299 HB3 0.02 0.18 0.15 -0.04 2.02 2.33 2b1iA1 PRO 299 HG2 0.01 0.05 0.13 -0.04 2.03 2.18 2b1iA1 PRO 299 HG3 0.01 0.13 0.12 -0.04 2.03 2.26 2b1iA1 PRO 299 HD2 0.01 0.03 0.25 -0.04 3.68 3.93 2b1iA1 PRO 299 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 2b1iA1 LEU 300 H 0.03 0.09 -0.23 -0.55 8.37 7.71 2b1iA1 LEU 300 HA 0.05 0.15 0.24 -0.75 4.35 4.04 2b1iA1 LEU 300 HB2 0.03 0.05 0.04 -0.04 1.64 1.72 2b1iA1 LEU 300 HB3 0.03 -0.12 0.06 -0.04 1.64 1.57 2b1iA1 LEU 300 HG 0.06 -0.00 -0.30 -0.04 1.64 1.36 2b1iA1 LEU 300 HD13 0.04 0.01 0.00 -0.04 0.93 0.93 2b1iA1 LEU 300 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2b1iA1 ALA 301 H 0.05 -0.01 -0.17 -0.55 8.40 7.72 2b1iA1 ALA 301 HA 0.12 0.07 0.40 -0.75 4.34 4.19 2b1iA1 ALA 301 HB3 0.06 -0.05 -0.01 -0.04 1.41 1.38 2b1iA1 SER 302 H 0.06 0.70 -0.23 -0.55 8.46 8.45 2b1iA1 SER 302 HA 0.08 0.00 0.33 -0.75 4.49 4.15 2b1iA1 SER 302 HB2 0.06 0.12 -0.11 -0.04 3.95 3.98 2b1iA1 SER 302 HB3 0.08 0.16 -0.23 -0.04 3.93 3.89 2b1iA1 ALA 303 H 0.08 0.35 -0.47 -0.55 8.40 7.81 2b1iA1 ALA 303 HA 0.08 0.16 -0.04 -0.75 4.34 3.79 2b1iA1 ALA 303 HB3 0.08 0.06 -0.14 -0.04 1.41 1.37 2b1iA1 TYR 304 H 0.19 0.37 -0.23 -0.55 8.29 8.07 2b1iA1 TYR 304 HA 0.08 0.05 0.42 -0.75 4.56 4.35 2b1iA1 TYR 304 HB2 0.06 -0.02 0.00 -0.04 3.06 3.06 2b1iA1 TYR 304 HB3 0.06 0.01 0.02 -0.04 2.98 3.02 2b1iA1 TYR 304 HD2 0.07 -0.01 -0.15 -0.04 7.15 7.02 2b1iA1 TYR 304 HE2 0.07 0.04 -0.18 -0.04 6.85 6.74 2b1iA1 ALA 305 H 0.08 0.61 -0.17 -0.55 8.40 8.37 2b1iA1 ALA 305 HA -0.12 0.06 0.34 -0.75 4.34 3.87 2b1iA1 ALA 305 HB3 0.06 0.01 -0.02 -0.04 1.41 1.42 2b1iA1 ARG 306 H 0.05 0.63 -0.25 -0.55 8.46 8.34 2b1iA1 ARG 306 HA 0.13 0.04 0.35 -0.75 4.34 4.11 2b1iA1 ARG 306 HB2 0.07 0.09 -0.05 -0.04 1.90 1.97 2b1iA1 ARG 306 HB3 0.10 -0.02 -0.11 -0.04 1.80 1.72 2b1iA1 ARG 306 HG2 0.16 -0.11 -0.06 -0.04 1.67 1.62 2b1iA1 ARG 306 HG3 0.11 0.23 -0.01 -0.04 1.67 1.96 2b1iA1 ARG 306 HD2 0.08 0.11 -0.03 -0.04 3.22 3.34 2b1iA1 ARG 306 HD3 0.12 -0.02 -0.08 -0.04 3.22 3.20 2b1iA1 SER 307 H -0.03 0.30 -0.53 -0.55 8.46 7.65 2b1iA1 SER 307 HA 0.04 -0.06 0.19 -0.75 4.49 3.90 2b1iA1 SER 307 HB2 -0.00 0.08 0.00 -0.04 3.95 3.99 2b1iA1 SER 307 HB3 0.14 -0.13 -0.35 -0.04 3.93 3.55 2b1iA1 ARG 308 H -0.44 0.73 -0.10 -0.55 8.46 8.10 2b1iA1 ARG 308 HA -0.05 -0.02 0.40 -0.75 4.34 3.92 2b1iA1 ARG 308 HB2 -0.93 -0.05 0.00 -0.04 1.90 0.88 2b1iA1 ARG 308 HB3 -0.33 0.13 -0.04 -0.04 1.80 1.53 2b1iA1 ARG 308 HG2 -0.01 0.00 -0.09 -0.04 1.67 1.53 2b1iA1 ARG 308 HG3 0.03 -0.06 0.03 -0.04 1.67 1.62 2b1iA1 ARG 308 HD2 0.17 -0.04 -0.09 -0.04 3.22 3.22 2b1iA1 ARG 308 HD3 0.01 0.04 -0.10 -0.04 3.22 3.13 2b1iA1 GLY 309 H -0.00 0.25 -0.67 -0.55 8.43 7.46 2b1iA1 GLY 309 HA2 0.10 0.02 0.32 -0.51 4.01 3.94 2b1iA1 GLY 309 HA3 0.15 0.01 0.18 -0.51 4.01 3.84 2b1iA1 ALA 310 H 0.11 0.30 -0.43 -0.55 8.40 7.83 2b1iA1 ALA 310 HA 0.26 0.06 0.50 -0.75 4.34 4.41 2b1iA1 ALA 310 HB3 0.03 0.04 0.03 -0.04 1.41 1.46 2b1iA1 ASP 311 H 0.12 0.23 -0.44 -0.55 8.40 7.77 2b1iA1 ASP 311 HA 0.16 0.11 0.60 -0.75 4.63 4.75 2b1iA1 ASP 311 HB2 0.12 0.20 -0.21 -0.04 2.71 2.78 2b1iA1 ASP 311 HB3 0.10 0.01 0.08 -0.04 2.70 2.85 2b1iA1 ARG 312 H 0.12 0.27 0.02 -0.55 8.46 8.32 2b1iA1 ARG 312 HA 0.10 0.24 0.34 -0.75 4.34 4.27 2b1iA1 ARG 312 HB2 0.08 -0.06 0.03 -0.04 1.90 1.92 2b1iA1 ARG 312 HB3 0.08 -0.03 0.05 -0.04 1.80 1.85 2b1iA1 ARG 312 HG2 0.10 0.03 0.03 -0.04 1.67 1.78 2b1iA1 ARG 312 HG3 0.07 0.04 0.04 -0.04 1.67 1.77 2b1iA1 ARG 312 HD2 0.05 0.11 -0.15 -0.04 3.22 3.19 2b1iA1 ARG 312 HD3 0.04 0.12 -0.07 -0.04 3.22 3.28 2b1iA1 MET 313 H 0.11 0.08 -0.29 -0.55 8.47 7.82 2b1iA1 MET 313 HA 0.10 0.06 0.48 -0.75 4.52 4.41 2b1iA1 MET 313 HB2 0.08 -0.00 0.01 -0.04 2.15 2.20 2b1iA1 MET 313 HB3 0.06 0.01 -0.02 -0.04 2.03 2.03 2b1iA1 MET 313 HG2 0.09 -0.03 0.01 -0.04 2.63 2.66 2b1iA1 MET 313 HG3 0.07 0.04 0.01 -0.04 2.56 2.64 2b1iA1 MET 313 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 2b1iA1 SER 314 H 0.11 0.15 -0.16 -0.55 8.46 8.02 2b1iA1 SER 314 HA 0.13 0.05 0.40 -0.75 4.49 4.32 2b1iA1 SER 314 HB2 0.10 0.17 0.09 -0.04 3.95 4.27 2b1iA1 SER 314 HB3 0.10 -0.01 0.04 -0.04 3.93 4.02 2b1iA1 SER 315 H 0.14 0.31 -0.42 -0.55 8.46 7.94 2b1iA1 SER 315 HA 0.15 0.03 0.37 -0.75 4.49 4.29 2b1iA1 SER 315 HB2 0.12 0.13 0.04 -0.04 3.95 4.19 2b1iA1 SER 315 HB3 0.14 -0.10 0.08 -0.04 3.93 4.01 2b1iA1 PHE 316 H 0.28 0.32 -0.59 -0.55 8.34 7.80 2b1iA1 PHE 316 HA 0.07 0.03 0.57 -0.75 4.62 4.53 2b1iA1 PHE 316 HB2 0.06 0.04 0.19 -0.04 3.15 3.40 2b1iA1 PHE 316 HB3 0.08 0.08 0.17 -0.04 3.06 3.34 2b1iA1 PHE 316 HD2 0.06 0.01 -0.06 -0.04 7.28 7.25 2b1iA1 PHE 316 HE2 0.04 -0.06 -0.01 -0.04 7.38 7.31 2b1iA1 PHE 316 HZ 0.04 -0.04 -0.01 -0.04 7.32 7.27 2b1iA1 GLY 317 H -0.24 0.55 0.10 -0.55 8.43 8.30 2b1iA1 GLY 317 HA2 -0.11 -0.09 0.07 -0.51 4.01 3.37 2b1iA1 GLY 317 HA3 0.01 0.03 0.43 -0.51 4.01 3.98 2b1iA1 ASP 318 H 0.07 0.51 0.11 -0.55 8.40 8.55 2b1iA1 ASP 318 HA 0.16 0.19 0.39 -0.75 4.63 4.61 2b1iA1 ASP 318 HB2 0.23 -0.08 0.09 -0.04 2.71 2.90 2b1iA1 ASP 318 HB3 0.17 0.01 0.09 -0.04 2.70 2.94 2b1iA1 PHE 319 H 0.32 0.66 0.42 -0.55 8.34 9.18 2b1iA1 PHE 319 HA 0.04 0.19 1.01 -0.75 4.62 5.10 2b1iA1 PHE 319 HB2 0.05 -0.02 0.08 -0.04 3.15 3.22 2b1iA1 PHE 319 HB3 0.06 -0.08 -0.09 -0.04 3.06 2.92 2b1iA1 PHE 319 HD2 -0.03 0.02 -0.22 -0.04 7.28 7.00 2b1iA1 PHE 319 HE2 -0.11 -0.00 -0.27 -0.04 7.38 6.97 2b1iA1 PHE 319 HZ -0.15 0.03 -0.19 -0.04 7.32 6.97 2b1iA1 ILE 320 H -0.28 0.54 0.21 -0.55 8.25 8.18 2b1iA1 ILE 320 HA 0.17 0.29 0.86 -0.75 4.18 4.75 2b1iA1 ILE 320 HB -0.16 -0.05 0.30 -0.04 1.89 1.94 2b1iA1 ILE 320 HG12 -0.11 0.02 -0.06 -0.04 1.49 1.30 2b1iA1 ILE 320 HG13 -0.02 -0.05 -0.19 -0.04 1.21 0.91 2b1iA1 ILE 320 HG23 -0.34 -0.01 -0.14 -0.04 0.93 0.40 2b1iA1 ILE 320 HD13 -0.30 0.00 -0.07 -0.04 0.88 0.47 2b1iA1 ALA 321 H 0.17 0.49 0.35 -0.55 8.40 8.86 2b1iA1 ALA 321 HA 0.18 0.26 0.96 -0.75 4.34 4.99 2b1iA1 ALA 321 HB3 0.13 0.00 -0.21 -0.04 1.41 1.29 2b1iA1 LEU 322 H 0.19 0.70 0.37 -0.55 8.37 9.09 2b1iA1 LEU 322 HA 0.07 0.17 1.03 -0.75 4.35 4.87 2b1iA1 LEU 322 HB2 0.02 0.05 0.21 -0.04 1.64 1.88 2b1iA1 LEU 322 HB3 0.02 -0.09 0.09 -0.04 1.64 1.63 2b1iA1 LEU 322 HG -0.00 0.01 -0.32 -0.04 1.64 1.28 2b1iA1 LEU 322 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 2b1iA1 LEU 322 HD23 0.00 0.03 -0.06 -0.04 0.89 0.82 2b1iA1 SER 323 H 0.02 0.61 0.36 -0.55 8.46 8.90 2b1iA1 SER 323 HA -0.11 0.15 0.47 -0.75 4.49 4.24 2b1iA1 SER 323 HB2 -0.15 0.05 0.09 -0.04 3.95 3.90 2b1iA1 SER 323 HB3 -0.14 0.09 0.01 -0.04 3.93 3.85 2b1iA1 ASP 324 H 0.04 0.07 -0.14 -0.55 8.40 7.82 2b1iA1 ASP 324 HA 0.04 0.26 0.94 -0.75 4.63 5.12 2b1iA1 ASP 324 HB2 0.01 -0.09 0.01 -0.04 2.71 2.60 2b1iA1 ASP 324 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 2b1iA1 ILE 325 H -0.01 0.12 0.06 -0.55 8.25 7.87 2b1iA1 ILE 325 HA -0.14 0.14 0.26 -0.75 4.18 3.69 2b1iA1 ILE 325 HB -0.02 -0.05 0.01 -0.04 1.89 1.80 2b1iA1 ILE 325 HG12 -0.04 0.02 -0.21 -0.04 1.49 1.22 2b1iA1 ILE 325 HG13 -0.02 0.00 -0.03 -0.04 1.21 1.13 2b1iA1 ILE 325 HG23 -0.04 -0.01 -0.46 -0.04 0.93 0.38 2b1iA1 ILE 325 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.79 2b1iA1 CYS 326 H -0.32 0.68 0.36 -0.55 8.50 8.66 2b1iA1 CYS 326 HA -0.04 0.01 0.54 -0.75 4.58 4.33 2b1iA1 CYS 326 HB2 -0.23 0.14 0.14 -0.04 2.97 2.98 2b1iA1 CYS 326 HB3 0.00 -0.10 0.19 -0.04 2.97 3.02 2b1iA1 ASP 327 H 0.02 0.07 0.19 -0.55 8.40 8.13 2b1iA1 ASP 327 HA 0.02 0.14 0.83 -0.75 4.63 4.87 2b1iA1 ASP 327 HB2 0.02 -0.04 0.19 -0.04 2.71 2.83 2b1iA1 ASP 327 HB3 0.01 0.13 0.06 -0.04 2.70 2.86 2b1iA1 VAL 328 H 0.02 0.17 0.15 -0.55 8.24 8.03 2b1iA1 VAL 328 HA 0.03 0.07 0.31 -0.75 4.13 3.78 2b1iA1 VAL 328 HB 0.01 0.09 0.13 -0.04 2.12 2.31 2b1iA1 VAL 328 HG13 0.01 0.03 -0.10 -0.04 0.97 0.87 2b1iA1 VAL 328 HG23 0.02 -0.02 0.03 -0.04 0.95 0.94 2b1iA1 PRO 329 HA 0.02 0.14 0.36 -0.51 4.44 4.45 2b1iA1 PRO 329 HB2 0.03 -0.21 0.08 -0.04 2.28 2.15 2b1iA1 PRO 329 HB3 0.02 0.18 -0.08 -0.04 2.02 2.10 2b1iA1 PRO 329 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 2b1iA1 PRO 329 HG3 0.01 0.21 0.10 -0.04 2.03 2.30 2b1iA1 PRO 329 HD2 0.02 -0.09 0.04 -0.04 3.68 3.61 2b1iA1 PRO 329 HD3 0.01 0.14 0.15 -0.04 3.65 3.91 2b1iA1 THR 330 H 0.04 0.01 -0.18 -0.55 8.28 7.60 2b1iA1 THR 330 HA 0.10 0.09 0.40 -0.75 4.39 4.22 2b1iA1 THR 330 HB 0.04 0.05 0.03 -0.04 4.32 4.40 2b1iA1 THR 330 HG23 0.04 0.04 -0.14 -0.04 1.22 1.13 2b1iA1 ALA 331 H 0.04 0.53 -0.20 -0.55 8.40 8.22 2b1iA1 ALA 331 HA 0.02 0.04 0.37 -0.75 4.34 4.01 2b1iA1 ALA 331 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 2b1iA1 LYS 332 H 0.02 0.71 -0.06 -0.55 8.42 8.53 2b1iA1 LYS 332 HA -0.01 0.00 0.38 -0.75 4.32 3.95 2b1iA1 LYS 332 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 2b1iA1 LYS 332 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 2b1iA1 LYS 332 HG2 -0.00 -0.00 -0.02 -0.04 1.46 1.40 2b1iA1 LYS 332 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 2b1iA1 LYS 332 HD2 0.01 -0.08 -0.20 -0.04 1.69 1.37 2b1iA1 LYS 332 HD3 0.01 0.02 -0.06 -0.04 1.68 1.60 2b1iA1 LYS 332 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 2b1iA1 LYS 332 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 2b1iA1 ILE 333 H 0.06 0.46 -0.12 -0.55 8.25 8.10 2b1iA1 ILE 333 HA 0.06 0.03 0.38 -0.75 4.18 3.89 2b1iA1 ILE 333 HB 0.19 0.09 0.11 -0.04 1.89 2.24 2b1iA1 ILE 333 HG12 0.08 0.00 -0.05 -0.04 1.49 1.49 2b1iA1 ILE 333 HG13 0.08 0.07 -0.02 -0.04 1.21 1.30 2b1iA1 ILE 333 HG23 0.22 0.01 -0.25 -0.04 0.93 0.87 2b1iA1 ILE 333 HD13 0.13 -0.06 -0.10 -0.04 0.88 0.82 2b1iA1 ILE 334 H 0.04 0.49 -0.19 -0.55 8.25 8.04 2b1iA1 ILE 334 HA 0.06 0.02 0.23 -0.75 4.18 3.75 2b1iA1 ILE 334 HB -0.07 0.05 0.11 -0.04 1.89 1.95 2b1iA1 ILE 334 HG12 -0.46 -0.01 -0.07 -0.04 1.49 0.91 2b1iA1 ILE 334 HG13 -0.08 0.07 -0.00 -0.04 1.21 1.16 2b1iA1 ILE 334 HG23 -0.15 -0.01 -0.18 -0.04 0.93 0.55 2b1iA1 ILE 334 HD13 -0.16 -0.05 -0.15 -0.04 0.88 0.48 2b1iA1 SER 335 H -0.06 0.61 -0.17 -0.55 8.46 8.29 2b1iA1 SER 335 HA -0.21 -0.01 0.24 -0.75 4.49 3.76 2b1iA1 SER 335 HB2 -0.08 -0.02 -0.02 -0.04 3.95 3.80 2b1iA1 SER 335 HB3 -0.05 0.08 0.09 -0.04 3.93 4.01 2b1iA1 ARG 336 H -0.03 0.38 -0.32 -0.55 8.46 7.94 2b1iA1 ARG 336 HA -0.05 0.05 0.58 -0.75 4.34 4.17 2b1iA1 ARG 336 HB2 -0.02 -0.12 0.18 -0.04 1.90 1.91 2b1iA1 ARG 336 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.75 2b1iA1 ARG 336 HG2 0.01 0.33 0.06 -0.04 1.67 2.03 2b1iA1 ARG 336 HG3 0.01 -0.05 -0.10 -0.04 1.67 1.49 2b1iA1 ARG 336 HD2 -0.00 -0.11 0.02 -0.04 3.22 3.09 2b1iA1 ARG 336 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2b1iA1 GLU 337 H -0.06 0.59 -0.46 -0.55 8.60 8.12 2b1iA1 GLU 337 HA -0.00 0.02 0.76 -0.75 4.29 4.32 2b1iA1 GLU 337 HB2 0.06 0.25 0.01 -0.04 2.09 2.37 2b1iA1 GLU 337 HB3 0.05 -0.01 -0.11 -0.04 1.99 1.88 2b1iA1 GLU 337 HG2 0.15 -0.03 -0.11 -0.04 2.34 2.31 2b1iA1 GLU 337 HG3 0.07 -0.03 -0.02 -0.04 2.34 2.32 2b1iA1 VAL 338 H -0.05 0.09 0.15 -0.55 8.24 7.89 2b1iA1 VAL 338 HA -0.18 0.14 0.79 -0.75 4.13 4.12 2b1iA1 VAL 338 HB -0.57 -0.02 0.27 -0.04 2.12 1.77 2b1iA1 VAL 338 HG13 -1.09 -0.03 -0.04 -0.04 0.97 -0.23 2b1iA1 VAL 338 HG23 -0.13 -0.00 0.06 -0.04 0.95 0.83 2b1iA1 SER 339 H -0.09 0.40 0.32 -0.55 8.46 8.54 2b1iA1 SER 339 HA 0.00 0.01 0.82 -0.75 4.49 4.57 2b1iA1 SER 339 HB2 0.21 -0.02 -0.16 -0.04 3.95 3.94 2b1iA1 SER 339 HB3 0.07 0.07 0.07 -0.04 3.93 4.10 2b1iA1 ASP 340 H -0.01 0.92 0.19 -0.55 8.40 8.96 2b1iA1 ASP 340 HA 0.04 0.14 0.87 -0.75 4.63 4.92 2b1iA1 ASP 340 HB2 0.06 0.24 -0.01 -0.04 2.71 2.96 2b1iA1 ASP 340 HB3 0.06 -0.11 0.06 -0.04 2.70 2.67 2b1iA1 GLY 341 H -0.47 0.34 0.34 -0.55 8.43 8.09 2b1iA1 GLY 341 HA2 -1.54 0.25 0.64 -0.51 4.01 2.85 2b1iA1 GLY 341 HA3 -1.55 -0.03 0.39 -0.51 4.01 2.30 2b1iA1 VAL 342 H -0.67 0.65 0.39 -0.55 8.24 8.06 2b1iA1 VAL 342 HA -0.23 0.21 0.81 -0.75 4.13 4.17 2b1iA1 VAL 342 HB -0.04 0.03 -0.01 -0.04 2.12 2.06 2b1iA1 VAL 342 HG13 0.10 -0.01 -0.04 -0.04 0.97 0.98 2b1iA1 VAL 342 HG23 0.06 -0.02 -0.17 -0.04 0.95 0.78 2b1iA1 VAL 343 H 0.18 0.78 0.45 -0.55 8.24 9.10 2b1iA1 VAL 343 HA 0.13 0.34 0.88 -0.75 4.13 4.72 2b1iA1 VAL 343 HB 0.17 -0.04 -0.01 -0.04 2.12 2.19 2b1iA1 VAL 343 HG13 0.23 0.05 0.07 -0.04 0.97 1.28 2b1iA1 VAL 343 HG23 -0.21 -0.00 -0.19 -0.04 0.95 0.51 2b1iA1 ALA 344 H -0.04 0.50 0.30 -0.55 8.40 8.62 2b1iA1 ALA 344 HA 0.13 0.39 0.83 -0.75 4.34 4.94 2b1iA1 ALA 344 HB3 -0.49 0.01 -0.02 -0.04 1.41 0.86 2b1iA1 PRO 345 HA -0.20 0.55 0.65 -0.51 4.44 4.93 2b1iA1 PRO 345 HB2 0.03 -0.08 0.01 -0.04 2.28 2.21 2b1iA1 PRO 345 HB3 0.21 0.08 0.13 -0.04 2.02 2.39 2b1iA1 PRO 345 HG2 0.02 -0.20 -0.38 -0.04 2.03 1.43 2b1iA1 PRO 345 HG3 0.18 0.32 -0.20 -0.04 2.03 2.30 2b1iA1 PRO 345 HD2 0.02 0.22 -0.14 -0.04 3.68 3.75 2b1iA1 PRO 345 HD3 0.47 0.32 0.02 -0.04 3.65 4.43 2b1iA1 GLY 346 H -0.32 0.26 -0.24 -0.55 8.43 7.58 2b1iA1 GLY 346 HA2 -0.04 0.14 0.32 -0.51 4.01 3.91 2b1iA1 GLY 346 HA3 -0.08 0.05 0.30 -0.51 4.01 3.77 2b1iA1 TYR 347 H 0.09 0.37 0.13 -0.55 8.29 8.32 2b1iA1 TYR 347 HA 0.00 0.11 0.89 -0.75 4.56 4.81 2b1iA1 TYR 347 HB2 -0.01 0.02 -0.05 -0.04 3.06 2.98 2b1iA1 TYR 347 HB3 -0.00 0.00 -0.11 -0.04 2.98 2.83 2b1iA1 TYR 347 HD2 -0.02 -0.05 -0.21 -0.04 7.15 6.84 2b1iA1 TYR 347 HE2 -0.03 0.07 -0.24 -0.04 6.85 6.61 2b1iA1 GLU 348 H 0.06 0.63 0.19 -0.55 8.60 8.94 2b1iA1 GLU 348 HA 0.04 0.14 0.71 -0.75 4.29 4.42 2b1iA1 GLU 348 HB2 0.04 -0.11 0.16 -0.04 2.09 2.14 2b1iA1 GLU 348 HB3 0.03 -0.05 0.14 -0.04 1.99 2.07 2b1iA1 GLU 348 HG2 0.02 0.06 0.04 -0.04 2.34 2.41 2b1iA1 GLU 348 HG3 0.02 0.11 -0.05 -0.04 2.34 2.38 2b1iA1 GLU 349 H 0.03 0.20 0.16 -0.55 8.60 8.45 2b1iA1 GLU 349 HA 0.03 0.17 0.35 -0.75 4.29 4.08 2b1iA1 GLU 349 HB2 0.02 -0.05 0.18 -0.04 2.09 2.20 2b1iA1 GLU 349 HB3 0.01 0.05 -0.07 -0.04 1.99 1.94 2b1iA1 GLU 349 HG2 0.01 0.06 0.06 -0.04 2.34 2.43 2b1iA1 GLU 349 HG3 0.01 0.03 0.08 -0.04 2.34 2.42 2b1iA1 GLU 350 H 0.02 0.06 -0.18 -0.55 8.60 7.96 2b1iA1 GLU 350 HA 0.01 0.15 0.37 -0.75 4.29 4.06 2b1iA1 GLU 350 HB2 0.01 0.01 0.08 -0.04 2.09 2.16 2b1iA1 GLU 350 HB3 0.02 -0.07 0.01 -0.04 1.99 1.90 2b1iA1 GLU 350 HG2 0.01 0.01 -0.09 -0.04 2.34 2.23 2b1iA1 GLU 350 HG3 0.00 0.05 0.04 -0.04 2.34 2.39 2b1iA1 ALA 351 H 0.04 0.02 -0.35 -0.55 8.40 7.57 2b1iA1 ALA 351 HA 0.04 0.05 0.31 -0.75 4.34 3.98 2b1iA1 ALA 351 HB3 0.11 -0.02 -0.21 -0.04 1.41 1.25 2b1iA1 LEU 352 H 0.07 0.65 -0.19 -0.55 8.37 8.35 2b1iA1 LEU 352 HA -0.12 0.05 0.41 -0.75 4.35 3.94 2b1iA1 LEU 352 HB2 0.01 -0.03 -0.07 -0.04 1.64 1.51 2b1iA1 LEU 352 HB3 -0.01 0.11 0.00 -0.04 1.64 1.70 2b1iA1 LEU 352 HG -0.07 0.02 -0.26 -0.04 1.64 1.29 2b1iA1 LEU 352 HD13 -0.30 0.01 -0.08 -0.04 0.93 0.51 2b1iA1 LEU 352 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.75 2b1iA1 LYS 353 H -0.00 0.38 -0.30 -0.55 8.42 7.94 2b1iA1 LYS 353 HA -0.03 0.06 0.38 -0.75 4.32 3.99 2b1iA1 LYS 353 HB2 -0.01 0.05 0.12 -0.04 1.87 1.99 2b1iA1 LYS 353 HB3 -0.01 0.08 0.15 -0.04 1.79 1.98 2b1iA1 LYS 353 HG2 -0.01 0.01 -0.11 -0.04 1.46 1.30 2b1iA1 LYS 353 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 2b1iA1 LYS 353 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2b1iA1 LYS 353 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.58 2b1iA1 LYS 353 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2b1iA1 LYS 353 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2b1iA1 ILE 354 H -0.01 0.36 -0.24 -0.55 8.25 7.81 2b1iA1 ILE 354 HA -0.03 0.03 0.31 -0.75 4.18 3.74 2b1iA1 ILE 354 HB -0.01 0.04 0.12 -0.04 1.89 1.99 2b1iA1 ILE 354 HG12 -0.02 -0.01 -0.03 -0.04 1.49 1.39 2b1iA1 ILE 354 HG13 -0.01 0.07 0.03 -0.04 1.21 1.26 2b1iA1 ILE 354 HG23 -0.04 -0.00 -0.24 -0.04 0.93 0.60 2b1iA1 ILE 354 HD13 0.00 -0.05 -0.11 -0.04 0.88 0.68 2b1iA1 LEU 355 H -0.03 0.58 -0.09 -0.55 8.37 8.29 2b1iA1 LEU 355 HA -0.13 0.03 0.31 -0.75 4.35 3.81 2b1iA1 LEU 355 HB2 -0.07 0.05 0.03 -0.04 1.64 1.61 2b1iA1 LEU 355 HB3 0.11 0.00 -0.10 -0.04 1.64 1.61 2b1iA1 LEU 355 HG 0.02 0.15 0.06 -0.04 1.64 1.83 2b1iA1 LEU 355 HD13 0.14 -0.04 -0.15 -0.04 0.93 0.84 2b1iA1 LEU 355 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 2b1iA1 SER 356 H -0.04 0.47 -0.38 -0.55 8.46 7.96 2b1iA1 SER 356 HA -0.00 0.08 0.13 -0.75 4.49 3.95 2b1iA1 SER 356 HB2 -0.04 0.03 0.06 -0.04 3.95 3.97 2b1iA1 SER 356 HB3 -0.03 -0.03 0.03 -0.04 3.93 3.85 2b1iA1 LYS 357 H -0.04 0.30 -0.39 -0.55 8.42 7.73 2b1iA1 LYS 357 HA -0.02 0.07 0.63 -0.75 4.32 4.24 2b1iA1 LYS 357 HB2 -0.03 -0.11 0.08 -0.04 1.87 1.77 2b1iA1 LYS 357 HB3 -0.03 0.03 0.08 -0.04 1.79 1.83 2b1iA1 LYS 357 HG2 -0.05 0.48 0.16 -0.04 1.46 2.01 2b1iA1 LYS 357 HG3 -0.06 -0.07 -0.14 -0.04 1.46 1.15 2b1iA1 LYS 357 HD2 -0.03 -0.09 -0.02 -0.04 1.69 1.51 2b1iA1 LYS 357 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 2b1iA1 LYS 357 HE2 -0.04 0.04 0.04 -0.04 2.99 2.99 2b1iA1 LYS 357 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2b1iA1 LYS 358 H -0.08 0.34 -0.31 -0.55 8.42 7.82 2b1iA1 LYS 358 HA -0.11 -0.02 0.39 -0.75 4.32 3.82 2b1iA1 LYS 358 HB2 -0.33 0.04 0.14 -0.04 1.87 1.67 2b1iA1 LYS 358 HB3 -0.31 0.12 0.05 -0.04 1.79 1.61 2b1iA1 LYS 358 HG2 -0.38 -0.04 -0.05 -0.04 1.46 0.95 2b1iA1 LYS 358 HG3 -0.27 -0.05 0.16 -0.04 1.46 1.25 2b1iA1 LYS 358 HD2 -0.56 -0.04 -0.05 -0.04 1.69 1.00 2b1iA1 LYS 358 HD3 -2.02 -0.06 -0.11 -0.04 1.68 -0.55 2b1iA1 LYS 358 HE2 -0.46 0.09 -0.02 -0.04 2.99 2.56 2b1iA1 LYS 358 HE3 -0.46 -0.07 0.05 -0.04 2.99 2.47 2b1iA1 LYS 359 H -0.07 0.17 0.19 -0.55 8.42 8.16 2b1iA1 LYS 359 HA -0.01 0.02 0.38 -0.75 4.32 3.96 2b1iA1 LYS 359 HB2 0.09 0.05 -0.16 -0.04 1.87 1.80 2b1iA1 LYS 359 HB3 0.04 0.01 0.17 -0.04 1.79 1.97 2b1iA1 LYS 359 HG2 0.01 -0.02 0.09 -0.04 1.46 1.50 2b1iA1 LYS 359 HG3 0.06 0.04 -0.03 -0.04 1.46 1.49 2b1iA1 LYS 359 HD2 0.18 0.06 0.01 -0.04 1.69 1.90 2b1iA1 LYS 359 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.65 2b1iA1 LYS 359 HE2 0.01 -0.06 0.05 -0.04 2.99 2.95 2b1iA1 LYS 359 HE3 0.05 0.16 0.11 -0.04 2.99 3.27 2b1iA1 ASN 360 H -0.02 0.11 -0.03 -0.55 8.53 8.05 2b1iA1 ASN 360 HA -0.01 0.01 0.33 -0.75 4.76 4.34 2b1iA1 ASN 360 HB2 0.01 0.11 0.17 -0.04 2.88 3.13 2b1iA1 ASN 360 HB3 0.00 -0.03 0.17 -0.04 2.79 2.89 2b1iA1 ASN 360 HD21 0.01 -0.03 -0.11 -0.04 7.03 6.86 2b1iA1 ASN 360 HD22 0.01 0.18 -0.27 -0.04 7.74 7.62 2b1iA1 GLY 361 H -0.00 0.44 -0.64 -0.55 8.43 7.68 2b1iA1 GLY 361 HA2 -0.00 0.28 0.46 -0.51 4.01 4.23 2b1iA1 GLY 361 HA3 -0.00 -0.01 0.58 -0.51 4.01 4.07 2b1iA1 GLY 362 H 0.02 0.41 -0.32 -0.55 8.43 8.00 2b1iA1 GLY 362 HA2 0.00 0.03 0.51 -0.51 4.01 4.04 2b1iA1 GLY 362 HA3 0.01 -0.03 0.27 -0.51 4.01 3.76 2b1iA1 TYR 363 H 0.12 0.39 -0.25 -0.55 8.29 8.00 2b1iA1 TYR 363 HA -0.07 0.02 0.31 -0.75 4.56 4.07 2b1iA1 TYR 363 HB2 -0.08 -0.12 -0.27 -0.04 3.06 2.56 2b1iA1 TYR 363 HB3 -0.09 0.11 -0.15 -0.04 2.98 2.81 2b1iA1 TYR 363 HD2 -0.12 0.02 -0.25 -0.04 7.15 6.75 2b1iA1 TYR 363 HE2 -0.16 -0.11 -0.53 -0.04 6.85 6.01 2b1iA1 CYS 364 H -0.59 0.37 0.26 -0.55 8.50 8.00 2b1iA1 CYS 364 HA -0.16 0.23 0.36 -0.75 4.58 4.25 2b1iA1 CYS 364 HB2 -0.10 0.05 0.11 -0.04 2.97 2.98 2b1iA1 CYS 364 HB3 -0.28 -0.01 0.33 -0.04 2.97 2.97 2b1iA1 VAL 365 H -0.16 0.70 0.28 -0.55 8.24 8.51 2b1iA1 VAL 365 HA -0.22 0.16 1.01 -0.75 4.13 4.32 2b1iA1 VAL 365 HB -0.23 -0.10 0.09 -0.04 2.12 1.83 2b1iA1 VAL 365 HG13 -0.71 -0.02 -0.21 -0.04 0.97 -0.01 2b1iA1 VAL 365 HG23 -0.09 0.05 -0.35 -0.04 0.95 0.51 2b1iA1 LEU 366 H 0.03 0.84 0.40 -0.55 8.37 9.10 2b1iA1 LEU 366 HA -0.04 0.27 1.08 -0.75 4.35 4.90 2b1iA1 LEU 366 HB2 0.05 -0.08 0.14 -0.04 1.64 1.71 2b1iA1 LEU 366 HB3 -0.07 0.03 -0.04 -0.04 1.64 1.52 2b1iA1 LEU 366 HG 0.19 -0.00 -0.20 -0.04 1.64 1.59 2b1iA1 LEU 366 HD13 -0.09 -0.02 -0.17 -0.04 0.93 0.61 2b1iA1 LEU 366 HD23 -0.04 0.01 -0.26 -0.04 0.89 0.57 2b1iA1 GLN 367 H -0.04 0.67 0.32 -0.55 8.47 8.88 2b1iA1 GLN 367 HA 0.03 0.26 0.94 -0.75 4.36 4.84 2b1iA1 GLN 367 HB2 0.17 -0.07 -0.12 -0.04 2.15 2.10 2b1iA1 GLN 367 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 2b1iA1 GLN 367 HG2 -0.07 0.03 -0.27 -0.04 2.40 2.05 2b1iA1 GLN 367 HG3 -0.04 0.05 -0.36 -0.04 2.39 1.99 2b1iA1 GLN 367 HE21 0.01 -0.08 -0.00 -0.04 6.97 6.85 2b1iA1 GLN 367 HE22 -0.03 0.05 -0.05 -0.04 7.69 7.62 2b1iA1 MET 368 H -0.36 0.65 0.18 -0.55 8.47 8.39 2b1iA1 MET 368 HA -0.42 0.24 0.90 -0.75 4.52 4.49 2b1iA1 MET 368 HB2 -0.81 -0.07 -0.16 -0.04 2.15 1.07 2b1iA1 MET 368 HB3 -1.55 -0.04 -0.16 -0.04 2.03 0.24 2b1iA1 MET 368 HG2 -2.86 -0.03 -0.22 -0.04 2.63 -0.52 2b1iA1 MET 368 HG3 -1.06 0.13 -0.51 -0.04 2.56 1.07 2b1iA1 MET 368 HE3 -0.40 -0.02 -0.15 -0.04 2.10 1.48 2b1iA1 ASP 369 H -0.25 0.63 0.23 -0.55 8.40 8.45 2b1iA1 ASP 369 HA -0.08 0.12 0.65 -0.75 4.63 4.56 2b1iA1 ASP 369 HB2 -0.07 0.14 0.20 -0.04 2.71 2.94 2b1iA1 ASP 369 HB3 -0.03 -0.07 0.23 -0.04 2.70 2.79 2b1iA1 PRO 370 HA 0.62 0.13 0.35 -0.51 4.44 5.03 2b1iA1 PRO 370 HB2 0.18 0.02 0.01 -0.04 2.28 2.46 2b1iA1 PRO 370 HB3 0.33 0.05 0.14 -0.04 2.02 2.50 2b1iA1 PRO 370 HG2 0.08 -0.03 0.08 -0.04 2.03 2.12 2b1iA1 PRO 370 HG3 0.08 0.00 0.11 -0.04 2.03 2.18 2b1iA1 PRO 370 HD2 0.01 0.02 0.32 -0.04 3.68 3.99 2b1iA1 PRO 370 HD3 0.00 0.29 0.38 -0.04 3.65 4.27 2b1iA1 ASN 371 H 0.10 0.01 -0.34 -0.55 8.53 7.74 2b1iA1 ASN 371 HA 0.08 0.16 0.45 -0.75 4.76 4.69 2b1iA1 ASN 371 HB2 0.06 -0.03 -0.03 -0.04 2.88 2.84 2b1iA1 ASN 371 HB3 0.04 -0.00 0.03 -0.04 2.79 2.82 2b1iA1 ASN 371 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 2b1iA1 ASN 371 HD22 0.03 -0.00 -0.01 -0.04 7.74 7.71 2b1iA1 TYR 372 H 0.20 0.18 -0.36 -0.55 8.29 7.77 2b1iA1 TYR 372 HA 0.02 -0.04 0.46 -0.75 4.56 4.25 2b1iA1 TYR 372 HB2 -0.03 -0.09 0.09 -0.04 3.06 2.99 2b1iA1 TYR 372 HB3 0.01 0.22 0.05 -0.04 2.98 3.22 2b1iA1 TYR 372 HD2 0.03 0.01 -0.13 -0.04 7.15 7.02 2b1iA1 TYR 372 HE2 0.01 -0.03 -0.09 -0.04 6.85 6.70 2b1iA1 GLU 373 H -0.45 0.14 0.17 -0.55 8.60 7.92 2b1iA1 GLU 373 HA -0.26 0.21 0.70 -0.75 4.29 4.18 2b1iA1 GLU 373 HB2 -0.16 -0.10 0.08 -0.04 2.09 1.87 2b1iA1 GLU 373 HB3 -0.13 0.04 0.01 -0.04 1.99 1.87 2b1iA1 GLU 373 HG2 -0.05 0.19 -0.40 -0.04 2.34 2.03 2b1iA1 GLU 373 HG3 -0.05 -0.10 -0.06 -0.04 2.34 2.10 2b1iA1 PRO 374 HA -0.26 0.00 0.45 -0.51 4.44 4.12 2b1iA1 PRO 374 HB2 0.02 0.16 -0.01 -0.04 2.28 2.41 2b1iA1 PRO 374 HB3 0.10 -0.01 0.03 -0.04 2.02 2.10 2b1iA1 PRO 374 HG2 -0.03 0.04 -0.06 -0.04 2.03 1.94 2b1iA1 PRO 374 HG3 0.04 0.04 -0.01 -0.04 2.03 2.05 2b1iA1 PRO 374 HD2 -0.10 0.09 0.14 -0.04 3.68 3.77 2b1iA1 PRO 374 HD3 -0.10 0.17 0.07 -0.04 3.65 3.75 2b1iA1 ASP 375 H -0.00 0.05 0.17 -0.55 8.40 8.06 2b1iA1 ASP 375 HA -0.02 0.04 0.57 -0.75 4.63 4.45 2b1iA1 ASP 375 HB2 0.02 0.10 0.12 -0.04 2.71 2.91 2b1iA1 ASP 375 HB3 0.01 -0.11 0.11 -0.04 2.70 2.67 2b1iA1 ASP 376 H -0.01 0.07 0.17 -0.55 8.40 8.08 2b1iA1 ASP 376 HA -0.00 0.14 0.35 -0.75 4.63 4.36 2b1iA1 ASP 376 HB2 -0.00 -0.06 0.10 -0.04 2.71 2.70 2b1iA1 ASP 376 HB3 -0.00 -0.03 -0.00 -0.04 2.70 2.62 2b1iA1 ASN 377 H 0.01 0.00 -0.21 -0.55 8.53 7.78 2b1iA1 ASN 377 HA 0.02 0.22 0.85 -0.75 4.76 5.09 2b1iA1 ASN 377 HB2 0.01 -0.06 0.00 -0.04 2.88 2.79 2b1iA1 ASN 377 HB3 0.02 0.03 -0.08 -0.04 2.79 2.71 2b1iA1 ASN 377 HD21 0.01 -0.04 -0.18 -0.04 7.03 6.78 2b1iA1 ASN 377 HD22 0.01 0.19 -0.45 -0.04 7.74 7.45 2b1iA1 GLU 378 H 0.03 0.66 0.34 -0.55 8.60 9.08 2b1iA1 GLU 378 HA 0.03 0.11 0.81 -0.75 4.29 4.49 2b1iA1 GLU 378 HB2 0.04 0.01 0.00 -0.04 2.09 2.10 2b1iA1 GLU 378 HB3 0.04 0.11 -0.23 -0.04 1.99 1.87 2b1iA1 GLU 378 HG2 0.04 0.06 -0.16 -0.04 2.34 2.24 2b1iA1 GLU 378 HG3 0.04 -0.05 -0.15 -0.04 2.34 2.14 2b1iA1 ILE 379 H 0.03 0.25 0.17 -0.55 8.25 8.14 2b1iA1 ILE 379 HA 0.03 0.31 1.05 -0.75 4.18 4.82 2b1iA1 ILE 379 HB 0.03 -0.01 0.02 -0.04 1.89 1.88 2b1iA1 ILE 379 HG12 0.03 0.01 -0.18 -0.04 1.49 1.31 2b1iA1 ILE 379 HG13 0.03 -0.11 -0.33 -0.04 1.21 0.76 2b1iA1 ILE 379 HG23 0.03 -0.01 -0.23 -0.04 0.93 0.69 2b1iA1 ILE 379 HD13 0.03 0.00 -0.10 -0.04 0.88 0.78 2b1iA1 ARG 380 H 0.04 0.73 0.34 -0.55 8.46 9.01 2b1iA1 ARG 380 HA 0.05 0.17 0.85 -0.75 4.34 4.65 2b1iA1 ARG 380 HB2 0.06 0.04 0.05 -0.04 1.90 2.01 2b1iA1 ARG 380 HB3 0.05 0.02 -0.09 -0.04 1.80 1.73 2b1iA1 ARG 380 HG2 0.04 0.06 0.06 -0.04 1.67 1.78 2b1iA1 ARG 380 HG3 0.04 -0.08 -0.22 -0.04 1.67 1.37 2b1iA1 ARG 380 HD2 0.04 -0.03 -0.08 -0.04 3.22 3.10 2b1iA1 ARG 380 HD3 0.04 0.03 -0.11 -0.04 3.22 3.15 2b1iA1 THR 381 H 0.06 0.17 0.09 -0.55 8.28 8.05 2b1iA1 THR 381 HA 0.04 0.34 0.75 -0.75 4.39 4.76 2b1iA1 THR 381 HB 0.05 -0.02 0.11 -0.04 4.32 4.42 2b1iA1 THR 381 HG23 0.03 -0.02 -0.29 -0.04 1.22 0.90 2b1iA1 LEU 382 H 0.05 0.86 0.24 -0.55 8.37 8.97 2b1iA1 LEU 382 HA 0.06 0.12 0.79 -0.75 4.35 4.57 2b1iA1 LEU 382 HB2 0.04 0.06 -0.08 -0.04 1.64 1.61 2b1iA1 LEU 382 HB3 0.05 0.02 0.04 -0.04 1.64 1.71 2b1iA1 LEU 382 HG 0.08 -0.01 -0.29 -0.04 1.64 1.37 2b1iA1 LEU 382 HD13 0.03 -0.03 0.02 -0.04 0.93 0.91 2b1iA1 LEU 382 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2b1iA1 TYR 383 H 0.14 0.19 0.08 -0.55 8.29 8.15 2b1iA1 TYR 383 HA -0.00 0.04 0.33 -0.75 4.56 4.18 2b1iA1 TYR 383 HB2 -0.00 -0.01 -0.05 -0.04 3.06 2.96 2b1iA1 TYR 383 HB3 0.00 0.13 0.19 -0.04 2.98 3.26 2b1iA1 TYR 383 HD2 -0.00 -0.00 0.05 -0.04 7.15 7.16 2b1iA1 TYR 383 HE2 -0.00 -0.00 0.00 -0.04 6.85 6.81 2b1iA1 GLY 384 H 0.04 0.06 -0.26 -0.55 8.43 7.72 2b1iA1 GLY 384 HA2 -0.02 -0.00 0.20 -0.51 4.01 3.69 2b1iA1 GLY 384 HA3 -0.10 0.06 0.29 -0.51 4.01 3.75 2b1iA1 LEU 385 H 0.02 0.53 -0.81 -0.55 8.37 7.57 2b1iA1 LEU 385 HA -0.00 0.12 0.80 -0.75 4.35 4.52 2b1iA1 LEU 385 HB2 0.04 0.06 0.00 -0.04 1.64 1.71 2b1iA1 LEU 385 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 2b1iA1 LEU 385 HG -0.01 0.27 0.03 -0.04 1.64 1.89 2b1iA1 LEU 385 HD13 0.05 -0.02 0.01 -0.04 0.93 0.92 2b1iA1 LEU 385 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 2b1iA1 GLN 386 H 0.02 0.16 0.14 -0.55 8.47 8.24 2b1iA1 GLN 386 HA 0.03 0.28 0.92 -0.75 4.36 4.84 2b1iA1 GLN 386 HB2 0.02 -0.03 0.10 -0.04 2.15 2.20 2b1iA1 GLN 386 HB3 0.03 0.01 -0.12 -0.04 2.02 1.89 2b1iA1 GLN 386 HG2 0.03 -0.00 -0.12 -0.04 2.40 2.27 2b1iA1 GLN 386 HG3 0.03 0.02 -0.25 -0.04 2.39 2.15 2b1iA1 GLN 386 HE21 0.01 0.25 -0.21 -0.04 6.97 6.98 2b1iA1 GLN 386 HE22 0.03 -0.05 -0.32 -0.04 7.69 7.31 2b1iA1 LEU 387 H 0.03 0.83 0.37 -0.55 8.37 9.06 2b1iA1 LEU 387 HA 0.03 0.13 0.92 -0.75 4.35 4.68 2b1iA1 LEU 387 HB2 0.03 0.03 0.17 -0.04 1.64 1.83 2b1iA1 LEU 387 HB3 0.03 0.02 -0.03 -0.04 1.64 1.62 2b1iA1 LEU 387 HG 0.03 -0.01 -0.17 -0.04 1.64 1.45 2b1iA1 LEU 387 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 2b1iA1 LEU 387 HD23 0.03 0.01 0.02 -0.04 0.89 0.90 2b1iA1 MET 388 H 0.02 0.22 0.15 -0.55 8.47 8.32 2b1iA1 MET 388 HA 0.03 0.35 1.20 -0.75 4.52 5.35 2b1iA1 MET 388 HB2 0.02 -0.05 -0.13 -0.04 2.15 1.95 2b1iA1 MET 388 HB3 0.02 -0.03 0.04 -0.04 2.03 2.02 2b1iA1 MET 388 HG2 0.02 -0.02 -0.23 -0.04 2.63 2.36 2b1iA1 MET 388 HG3 0.02 0.08 -0.12 -0.04 2.56 2.49 2b1iA1 MET 388 HE3 0.01 -0.01 -0.12 -0.04 2.10 1.94 2b1iA1 GLN 389 H 0.03 0.69 0.36 -0.55 8.47 9.00 2b1iA1 GLN 389 HA 0.02 0.07 0.59 -0.75 4.36 4.28 2b1iA1 GLN 389 HB2 0.03 0.07 0.10 -0.04 2.15 2.30 2b1iA1 GLN 389 HB3 0.03 0.00 -0.13 -0.04 2.02 1.89 2b1iA1 GLN 389 HG2 0.04 -0.05 -0.18 -0.04 2.40 2.17 2b1iA1 GLN 389 HG3 0.04 -0.03 -0.45 -0.04 2.39 1.91 2b1iA1 GLN 389 HE21 0.07 -0.02 -0.07 -0.04 6.97 6.90 2b1iA1 GLN 389 HE22 0.06 -0.05 -0.14 -0.04 7.69 7.52 2b1iA1 LYS 390 H 0.01 0.09 0.13 -0.55 8.42 8.11 2b1iA1 LYS 390 HA 0.01 0.11 0.78 -0.75 4.32 4.47 2b1iA1 LYS 390 HB2 0.01 -0.09 0.16 -0.04 1.87 1.91 2b1iA1 LYS 390 HB3 0.01 0.06 0.06 -0.04 1.79 1.88 2b1iA1 LYS 390 HG2 0.00 0.18 0.11 -0.04 1.46 1.71 2b1iA1 LYS 390 HG3 0.00 -0.10 0.02 -0.04 1.46 1.35 2b1iA1 LYS 390 HD2 -0.00 -0.06 0.02 -0.04 1.69 1.60 2b1iA1 LYS 390 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 2b1iA1 LYS 390 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 2b1iA1 LYS 390 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2b1iA1 ARG 391 H 0.02 0.69 0.30 -0.55 8.46 8.91 2b1iA1 ARG 391 HA 0.04 0.03 0.43 -0.75 4.34 4.08 2b1iA1 ARG 391 HB2 0.06 -0.04 0.02 -0.04 1.90 1.89 2b1iA1 ARG 391 HB3 0.04 0.03 -0.04 -0.04 1.80 1.79 2b1iA1 ARG 391 HG2 0.02 0.01 0.00 -0.04 1.67 1.66 2b1iA1 ARG 391 HG3 0.03 -0.03 -0.53 -0.04 1.67 1.10 2b1iA1 ARG 391 HD2 0.02 0.30 -0.09 -0.04 3.22 3.41 2b1iA1 ARG 391 HD3 0.02 -0.03 -0.16 -0.04 3.22 3.01 2b1iA1 ASN 392 H 0.05 0.16 0.07 -0.55 8.53 8.26 2b1iA1 ASN 392 HA -0.01 0.05 0.61 -0.75 4.76 4.66 2b1iA1 ASN 392 HB2 0.00 0.01 0.12 -0.04 2.88 2.98 2b1iA1 ASN 392 HB3 -0.05 0.06 0.22 -0.04 2.79 2.98 2b1iA1 ASN 392 HD21 -0.10 0.01 0.04 -0.04 7.03 6.93 2b1iA1 ASN 392 HD22 -0.08 0.14 0.05 -0.04 7.74 7.81 2b1iA1 ASN 393 H -0.01 0.23 0.12 -0.55 8.53 8.32 2b1iA1 ASN 393 HA 0.01 0.27 0.76 -0.75 4.76 5.04 2b1iA1 ASN 393 HB2 -0.01 -0.01 0.01 -0.04 2.88 2.83 2b1iA1 ASN 393 HB3 -0.01 -0.04 0.10 -0.04 2.79 2.80 2b1iA1 ASN 393 HD21 -0.00 0.06 -0.11 -0.04 7.03 6.94 2b1iA1 ASN 393 HD22 -0.01 -0.06 -0.04 -0.04 7.74 7.58 2b1iA1 ALA 394 H -0.04 0.03 -0.25 -0.55 8.40 7.59 2b1iA1 ALA 394 HA -0.05 -0.05 0.38 -0.75 4.34 3.87 2b1iA1 ALA 394 HB3 -0.07 0.02 -0.03 -0.04 1.41 1.29 2b1iA1 VAL 395 H -0.05 0.06 0.16 -0.55 8.24 7.86 2b1iA1 VAL 395 HA -0.04 0.17 0.56 -0.75 4.13 4.07 2b1iA1 VAL 395 HB -0.05 -0.09 0.12 -0.04 2.12 2.05 2b1iA1 VAL 395 HG13 -0.05 -0.02 -0.27 -0.04 0.97 0.59 2b1iA1 VAL 395 HG23 -0.03 0.05 -0.01 -0.04 0.95 0.93 2b1iA1 ILE 396 H -0.04 0.28 0.06 -0.55 8.25 8.00 2b1iA1 ILE 396 HA -0.12 0.10 0.84 -0.75 4.18 4.24 2b1iA1 ILE 396 HB -0.01 0.04 0.06 -0.04 1.89 1.93 2b1iA1 ILE 396 HG12 -0.08 -0.02 -0.29 -0.04 1.49 1.05 2b1iA1 ILE 396 HG13 -0.06 0.12 -0.25 -0.04 1.21 0.98 2b1iA1 ILE 396 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.71 2b1iA1 ILE 396 HD13 -0.04 -0.01 -0.31 -0.04 0.88 0.48 2b1iA1 ASP 397 H -0.18 0.17 0.04 -0.55 8.40 7.88 2b1iA1 ASP 397 HA -0.03 0.24 0.20 -0.75 4.63 4.28 2b1iA1 ASP 397 HB2 -0.03 -0.09 0.23 -0.04 2.71 2.78 2b1iA1 ASP 397 HB3 -0.04 0.23 0.04 -0.04 2.70 2.89 2b1iA1 ARG 398 H -0.02 0.26 0.13 -0.55 8.46 8.27 2b1iA1 ARG 398 HA 0.17 0.13 0.11 -0.75 4.34 3.99 2b1iA1 ARG 398 HB2 0.08 0.03 0.03 -0.04 1.90 1.99 2b1iA1 ARG 398 HB3 0.09 0.07 0.05 -0.04 1.80 1.97 2b1iA1 ARG 398 HG2 0.01 0.09 0.10 -0.04 1.67 1.83 2b1iA1 ARG 398 HG3 -0.01 -0.08 0.02 -0.04 1.67 1.57 2b1iA1 ARG 398 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 2b1iA1 ARG 398 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.14 2b1iA1 SER 399 H -0.09 0.09 -0.23 -0.55 8.46 7.68 2b1iA1 SER 399 HA -0.06 0.11 0.49 -0.75 4.49 4.27 2b1iA1 SER 399 HB2 -0.07 0.03 0.04 -0.04 3.95 3.92 2b1iA1 SER 399 HB3 -0.05 0.02 0.05 -0.04 3.93 3.91 2b1iA1 LEU 400 H -0.41 0.48 -0.37 -0.55 8.37 7.53 2b1iA1 LEU 400 HA -0.24 0.05 0.49 -0.75 4.35 3.88 2b1iA1 LEU 400 HB2 -0.41 -0.07 0.13 -0.04 1.64 1.25 2b1iA1 LEU 400 HB3 -1.26 0.13 -0.01 -0.04 1.64 0.46 2b1iA1 LEU 400 HG -0.28 -0.03 -0.02 -0.04 1.64 1.27 2b1iA1 LEU 400 HD13 -0.15 -0.01 0.03 -0.04 0.93 0.76 2b1iA1 LEU 400 HD23 -0.18 0.01 -0.08 -0.04 0.89 0.60 2b1iA1 PHE 401 H -0.25 0.41 -0.57 -0.55 8.34 7.37 2b1iA1 PHE 401 HA -0.01 0.16 0.66 -0.75 4.62 4.67 2b1iA1 PHE 401 HB2 -0.03 0.10 0.03 -0.04 3.15 3.21 2b1iA1 PHE 401 HB3 -0.02 -0.01 0.04 -0.04 3.06 3.03 2b1iA1 PHE 401 HD2 -0.03 0.02 -0.15 -0.04 7.28 7.09 2b1iA1 PHE 401 HE2 -0.03 0.00 -0.23 -0.04 7.38 7.08 2b1iA1 PHE 401 HZ -0.03 0.02 -0.44 -0.04 7.32 6.83 2b1iA1 LYS 402 H -0.01 0.30 -0.37 -0.55 8.42 7.79 2b1iA1 LYS 402 HA 0.04 0.08 0.47 -0.75 4.32 4.15 2b1iA1 LYS 402 HB2 -0.01 0.05 0.04 -0.04 1.87 1.91 2b1iA1 LYS 402 HB3 0.00 -0.03 0.04 -0.04 1.79 1.75 2b1iA1 LYS 402 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 2b1iA1 LYS 402 HG3 -0.02 0.05 0.13 -0.04 1.46 1.57 2b1iA1 LYS 402 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 2b1iA1 LYS 402 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.62 2b1iA1 LYS 402 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 2b1iA1 LYS 402 HE3 -0.03 -0.09 0.08 -0.04 2.99 2.91 2b1iA1 ASN 403 H 0.05 0.14 -0.41 -0.55 8.53 7.76 2b1iA1 ASN 403 HA 0.03 0.20 0.67 -0.75 4.76 4.91 2b1iA1 ASN 403 HB2 0.02 -0.06 0.01 -0.04 2.88 2.80 2b1iA1 ASN 403 HB3 0.05 0.23 0.24 -0.04 2.79 3.27 2b1iA1 ASN 403 HD21 0.07 -0.11 -0.01 -0.04 7.03 6.93 2b1iA1 ASN 403 HD22 0.07 0.43 0.13 -0.04 7.74 8.32 2b1iA1 ILE 404 H 0.03 0.35 -0.04 -0.55 8.25 8.04 2b1iA1 ILE 404 HA 0.02 0.17 0.74 -0.75 4.18 4.35 2b1iA1 ILE 404 HB 0.02 -0.01 0.14 -0.04 1.89 2.00 2b1iA1 ILE 404 HG12 0.04 -0.02 -0.15 -0.04 1.49 1.32 2b1iA1 ILE 404 HG13 0.06 0.04 -0.18 -0.04 1.21 1.08 2b1iA1 ILE 404 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.81 2b1iA1 ILE 404 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.83 2b1iA1 VAL 405 H -0.05 0.55 0.39 -0.55 8.24 8.59 2b1iA1 VAL 405 HA -0.01 0.16 0.61 -0.75 4.13 4.14 2b1iA1 VAL 405 HB -0.04 -0.08 0.07 -0.04 2.12 2.02 2b1iA1 VAL 405 HG13 0.05 0.03 -0.08 -0.04 0.97 0.92 2b1iA1 VAL 405 HG23 -0.33 0.02 -0.07 -0.04 0.95 0.53 2b1iA1 THR 406 H -0.04 0.11 0.08 -0.55 8.28 7.88 2b1iA1 THR 406 HA -0.03 0.09 0.68 -0.75 4.39 4.37 2b1iA1 THR 406 HB -0.02 -0.13 0.14 -0.04 4.32 4.26 2b1iA1 THR 406 HG23 -0.05 0.06 0.03 -0.04 1.22 1.22 2b1iA1 LYS 407 H -0.02 0.09 0.14 -0.55 8.42 8.09 2b1iA1 LYS 407 HA -0.01 0.13 0.50 -0.75 4.32 4.18 2b1iA1 LYS 407 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 2b1iA1 LYS 407 HB3 -0.01 0.00 0.05 -0.04 1.79 1.79 2b1iA1 LYS 407 HG2 -0.01 0.05 0.00 -0.04 1.46 1.46 2b1iA1 LYS 407 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.45 2b1iA1 LYS 407 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2b1iA1 LYS 407 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 2b1iA1 LYS 407 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 2b1iA1 LYS 407 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2b1iA1 ASN 408 H -0.01 0.06 -0.09 -0.55 8.53 7.94 2b1iA1 ASN 408 HA -0.00 0.01 0.52 -0.75 4.76 4.53 2b1iA1 ASN 408 HB2 -0.02 0.06 -0.11 -0.04 2.88 2.78 2b1iA1 ASN 408 HB3 -0.02 0.03 -0.08 -0.04 2.79 2.69 2b1iA1 ASN 408 HD21 -0.04 0.06 0.13 -0.04 7.03 7.14 2b1iA1 ASN 408 HD22 -0.04 0.74 -0.13 -0.04 7.74 8.27 2b1iA1 LYS 409 H 0.01 0.18 0.17 -0.55 8.42 8.23 2b1iA1 LYS 409 HA 0.02 0.20 0.67 -0.75 4.32 4.46 2b1iA1 LYS 409 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 2b1iA1 LYS 409 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 2b1iA1 LYS 409 HG2 0.01 -0.05 0.02 -0.04 1.46 1.39 2b1iA1 LYS 409 HG3 0.01 0.03 -0.01 -0.04 1.46 1.45 2b1iA1 LYS 409 HD2 0.00 0.08 -0.47 -0.04 1.69 1.26 2b1iA1 LYS 409 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 2b1iA1 LYS 409 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 2b1iA1 LYS 409 HE3 0.00 -0.09 -0.01 -0.04 2.99 2.86 2b1iA1 THR 410 H 0.04 0.02 -0.17 -0.55 8.28 7.61 2b1iA1 THR 410 HA 0.05 -0.05 0.29 -0.75 4.39 3.93 2b1iA1 THR 410 HB 0.11 0.08 0.11 -0.04 4.32 4.58 2b1iA1 THR 410 HG23 0.15 -0.01 -0.06 -0.04 1.22 1.27 2b1iA1 LEU 411 H 0.01 0.09 0.14 -0.55 8.37 8.06 2b1iA1 LEU 411 HA -0.18 0.14 0.58 -0.75 4.35 4.13 2b1iA1 LEU 411 HB2 -0.01 0.16 -0.16 -0.04 1.64 1.58 2b1iA1 LEU 411 HB3 -0.05 -0.05 0.19 -0.04 1.64 1.69 2b1iA1 LEU 411 HG -0.26 -0.10 -0.12 -0.04 1.64 1.12 2b1iA1 LEU 411 HD13 -0.22 0.01 -0.05 -0.04 0.93 0.62 2b1iA1 LEU 411 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.72 2b1iA1 PRO 412 HA -0.08 0.14 0.56 -0.51 4.44 4.56 2b1iA1 PRO 412 HB2 -0.10 -0.15 0.05 -0.04 2.28 2.04 2b1iA1 PRO 412 HB3 -0.04 0.11 0.13 -0.04 2.02 2.18 2b1iA1 PRO 412 HG2 -0.35 -0.13 0.05 -0.04 2.03 1.56 2b1iA1 PRO 412 HG3 0.02 0.15 0.04 -0.04 2.03 2.19 2b1iA1 PRO 412 HD2 -0.35 0.24 -0.03 -0.04 3.68 3.50 2b1iA1 PRO 412 HD3 0.03 0.12 -0.05 -0.04 3.65 3.71 2b1iA1 GLU 413 H -0.07 0.20 0.20 -0.55 8.60 8.38 2b1iA1 GLU 413 HA -0.08 0.11 0.37 -0.75 4.29 3.93 2b1iA1 GLU 413 HB2 -0.04 -0.00 0.20 -0.04 2.09 2.20 2b1iA1 GLU 413 HB3 -0.04 0.05 0.01 -0.04 1.99 1.97 2b1iA1 GLU 413 HG2 -0.02 0.05 0.05 -0.04 2.34 2.38 2b1iA1 GLU 413 HG3 -0.03 0.01 0.09 -0.04 2.34 2.37 2b1iA1 SER 414 H -0.11 0.06 -0.35 -0.55 8.46 7.51 2b1iA1 SER 414 HA -0.07 0.09 0.35 -0.75 4.49 4.11 2b1iA1 SER 414 HB2 -0.05 0.03 0.05 -0.04 3.95 3.94 2b1iA1 SER 414 HB3 -0.04 0.02 0.06 -0.04 3.93 3.93 2b1iA1 ALA 415 H -0.36 0.18 -0.27 -0.55 8.40 7.41 2b1iA1 ALA 415 HA -0.49 0.08 0.45 -0.75 4.34 3.63 2b1iA1 ALA 415 HB3 -1.32 0.05 -0.00 -0.04 1.41 0.10 2b1iA1 VAL 416 H -0.30 0.49 -0.17 -0.55 8.24 7.72 2b1iA1 VAL 416 HA -0.44 0.04 0.32 -0.75 4.13 3.29 2b1iA1 VAL 416 HB -0.09 0.08 0.15 -0.04 2.12 2.22 2b1iA1 VAL 416 HG13 0.10 -0.00 -0.12 -0.04 0.97 0.90 2b1iA1 VAL 416 HG23 -0.10 0.04 -0.09 -0.04 0.95 0.76 2b1iA1 ARG 417 H -0.11 0.72 -0.09 -0.55 8.46 8.44 2b1iA1 ARG 417 HA -0.02 0.04 0.26 -0.75 4.34 3.88 2b1iA1 ARG 417 HB2 -0.04 0.04 0.08 -0.04 1.90 1.94 2b1iA1 ARG 417 HB3 -0.06 0.06 0.13 -0.04 1.80 1.89 2b1iA1 ARG 417 HG2 -0.02 -0.06 -0.29 -0.04 1.67 1.26 2b1iA1 ARG 417 HG3 -0.01 0.04 -0.03 -0.04 1.67 1.63 2b1iA1 ARG 417 HD2 0.00 0.02 -0.09 -0.04 3.22 3.11 2b1iA1 ARG 417 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 2b1iA1 ASP 418 H -0.13 0.52 -0.28 -0.55 8.40 7.97 2b1iA1 ASP 418 HA -0.05 -0.05 0.21 -0.75 4.63 3.99 2b1iA1 ASP 418 HB2 -0.11 0.11 0.16 -0.04 2.71 2.83 2b1iA1 ASP 418 HB3 -0.05 0.01 -0.18 -0.04 2.70 2.44 2b1iA1 LEU 419 H -0.22 0.88 -0.11 -0.55 8.37 8.36 2b1iA1 LEU 419 HA -0.09 0.00 0.36 -0.75 4.35 3.88 2b1iA1 LEU 419 HB2 -0.78 0.11 0.03 -0.04 1.64 0.97 2b1iA1 LEU 419 HB3 -0.49 -0.06 -0.13 -0.04 1.64 0.93 2b1iA1 LEU 419 HG -0.23 0.01 -0.05 -0.04 1.64 1.32 2b1iA1 LEU 419 HD13 -0.53 -0.02 -0.24 -0.04 0.93 0.10 2b1iA1 LEU 419 HD23 -0.06 -0.03 -0.24 -0.04 0.89 0.53 2b1iA1 ILE 420 H -0.01 0.66 -0.28 -0.55 8.25 8.07 2b1iA1 ILE 420 HA 0.22 -0.02 0.30 -0.75 4.18 3.93 2b1iA1 ILE 420 HB 0.06 0.18 0.06 -0.04 1.89 2.15 2b1iA1 ILE 420 HG12 0.23 -0.08 -0.26 -0.04 1.49 1.33 2b1iA1 ILE 420 HG13 0.46 0.09 -0.13 -0.04 1.21 1.58 2b1iA1 ILE 420 HG23 0.05 0.00 -0.24 -0.04 0.93 0.70 2b1iA1 ILE 420 HD13 0.11 -0.03 -0.23 -0.04 0.88 0.68 2b1iA1 VAL 421 H 0.01 0.54 -0.20 -0.55 8.24 8.03 2b1iA1 VAL 421 HA 0.03 0.03 0.25 -0.75 4.13 3.68 2b1iA1 VAL 421 HB -0.01 0.05 -0.06 -0.04 2.12 2.06 2b1iA1 VAL 421 HG13 0.00 -0.01 -0.45 -0.04 0.97 0.47 2b1iA1 VAL 421 HG23 0.00 0.05 -0.12 -0.04 0.95 0.85 2b1iA1 ALA 422 H -0.00 0.67 -0.26 -0.55 8.40 8.26 2b1iA1 ALA 422 HA 0.00 0.00 0.21 -0.75 4.34 3.80 2b1iA1 ALA 422 HB3 -0.01 0.03 -0.11 -0.04 1.41 1.27 2b1iA1 SER 423 H 0.06 0.60 -0.36 -0.55 8.46 8.21 2b1iA1 SER 423 HA 0.02 -0.01 0.30 -0.75 4.49 4.04 2b1iA1 SER 423 HB2 0.11 0.07 0.08 -0.04 3.95 4.17 2b1iA1 SER 423 HB3 0.04 -0.06 -0.09 -0.04 3.93 3.77 2b1iA1 ILE 424 H 0.05 0.77 -0.10 -0.55 8.25 8.42 2b1iA1 ILE 424 HA 0.04 0.02 0.37 -0.75 4.18 3.86 2b1iA1 ILE 424 HB 0.06 0.07 0.06 -0.04 1.89 2.03 2b1iA1 ILE 424 HG12 0.04 -0.05 -0.03 -0.04 1.49 1.41 2b1iA1 ILE 424 HG13 0.04 -0.01 0.00 -0.04 1.21 1.20 2b1iA1 ILE 424 HG23 0.13 -0.01 -0.12 -0.04 0.93 0.89 2b1iA1 ILE 424 HD13 0.02 -0.00 -0.22 -0.04 0.88 0.64 2b1iA1 ALA 425 H 0.06 0.65 -0.28 -0.55 8.40 8.27 2b1iA1 ALA 425 HA 0.14 -0.01 0.29 -0.75 4.34 4.01 2b1iA1 ALA 425 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 2b1iA1 VAL 426 H 0.02 0.58 -0.26 -0.55 8.24 8.03 2b1iA1 VAL 426 HA 0.02 -0.03 0.20 -0.75 4.13 3.56 2b1iA1 VAL 426 HB -0.00 0.09 0.09 -0.04 2.12 2.25 2b1iA1 VAL 426 HG13 -0.02 -0.03 -0.33 -0.04 0.97 0.56 2b1iA1 VAL 426 HG23 0.01 -0.02 -0.23 -0.04 0.95 0.67 2b1iA1 LYS 427 H -0.06 0.59 -0.31 -0.55 8.42 8.09 2b1iA1 LYS 427 HA -0.21 0.01 0.38 -0.75 4.32 3.75 2b1iA1 LYS 427 HB2 -0.17 0.01 0.07 -0.04 1.87 1.74 2b1iA1 LYS 427 HB3 -0.32 0.17 0.08 -0.04 1.79 1.68 2b1iA1 LYS 427 HG2 -0.89 -0.01 -0.08 -0.04 1.46 0.43 2b1iA1 LYS 427 HG3 -0.30 -0.08 0.02 -0.04 1.46 1.06 2b1iA1 LYS 427 HD2 -0.15 -0.05 -0.09 -0.04 1.69 1.36 2b1iA1 LYS 427 HD3 -0.17 -0.01 -0.05 -0.04 1.68 1.41 2b1iA1 LYS 427 HE2 -0.34 -0.02 -0.04 -0.04 2.99 2.55 2b1iA1 LYS 427 HE3 -0.16 -0.18 -0.11 -0.04 2.99 2.50 2b1iA1 TYR 428 H 0.01 0.47 -0.43 -0.55 8.29 7.79 2b1iA1 TYR 428 HA -0.67 0.12 0.89 -0.75 4.56 4.14 2b1iA1 TYR 428 HB2 0.11 0.04 0.04 -0.04 3.06 3.20 2b1iA1 TYR 428 HB3 0.16 -0.11 0.11 -0.04 2.98 3.10 2b1iA1 TYR 428 HD2 -0.13 0.09 -0.02 -0.04 7.15 7.05 2b1iA1 TYR 428 HE2 -0.05 -0.04 -0.09 -0.04 6.85 6.62 2b1iA1 THR 429 H 0.01 0.58 -0.22 -0.55 8.28 8.11 2b1iA1 THR 429 HA 0.13 0.16 1.21 -0.75 4.39 5.13 2b1iA1 THR 429 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 2b1iA1 THR 429 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.04 2b1iA1 GLN 430 H 0.12 0.13 0.16 -0.55 8.47 8.33 2b1iA1 GLN 430 HA -0.03 0.14 0.32 -0.75 4.36 4.03 2b1iA1 GLN 430 HB2 0.06 -0.09 0.07 -0.04 2.15 2.15 2b1iA1 GLN 430 HB3 0.06 -0.00 0.08 -0.04 2.02 2.12 2b1iA1 GLN 430 HG2 0.13 0.13 -0.06 -0.04 2.40 2.56 2b1iA1 GLN 430 HG3 0.10 -0.01 -0.01 -0.04 2.39 2.43 2b1iA1 GLN 430 HE21 0.00 -0.18 -0.07 -0.04 6.97 6.69 2b1iA1 GLN 430 HE22 0.25 0.89 0.14 -0.04 7.69 8.93 2b1iA1 SER 431 H -0.55 0.38 0.38 -0.55 8.46 8.12 2b1iA1 SER 431 HA -0.07 0.05 0.27 -0.75 4.49 3.98 2b1iA1 SER 431 HB2 -0.84 0.03 0.16 -0.04 3.95 3.25 2b1iA1 SER 431 HB3 -0.42 -0.11 0.14 -0.04 3.93 3.50 2b1iA1 ASN 432 H -0.04 0.65 0.14 -0.55 8.53 8.73 2b1iA1 ASN 432 HA -0.09 0.04 0.39 -0.75 4.76 4.35 2b1iA1 ASN 432 HB2 0.07 -0.05 0.02 -0.04 2.88 2.88 2b1iA1 ASN 432 HB3 -0.12 0.03 0.02 -0.04 2.79 2.68 2b1iA1 ASN 432 HD21 0.07 -0.21 -0.66 -0.04 7.03 6.19 2b1iA1 ASN 432 HD22 0.03 0.02 -0.30 -0.04 7.74 7.46 2b1iA1 SER 433 H 0.08 0.11 0.17 -0.55 8.46 8.27 2b1iA1 SER 433 HA 0.06 0.24 0.88 -0.75 4.49 4.91 2b1iA1 SER 433 HB2 0.04 -0.07 -0.09 -0.04 3.95 3.78 2b1iA1 SER 433 HB3 0.04 0.31 0.18 -0.04 3.93 4.42 2b1iA1 VAL 434 H 0.07 0.38 0.35 -0.55 8.24 8.49 2b1iA1 VAL 434 HA 0.03 0.25 1.00 -0.75 4.13 4.65 2b1iA1 VAL 434 HB 0.12 -0.02 -0.06 -0.04 2.12 2.11 2b1iA1 VAL 434 HG13 -0.07 0.01 -0.12 -0.04 0.97 0.75 2b1iA1 VAL 434 HG23 0.14 -0.05 -0.20 -0.04 0.95 0.79 2b1iA1 CYS 435 H -0.03 0.80 0.41 -0.55 8.50 9.12 2b1iA1 CYS 435 HA 0.09 0.32 1.15 -0.75 4.58 5.38 2b1iA1 CYS 435 HB2 0.02 0.02 -0.04 -0.04 2.97 2.92 2b1iA1 CYS 435 HB3 0.00 -0.01 0.17 -0.04 2.97 3.10 2b1iA1 TYR 436 H 0.28 0.89 0.42 -0.55 8.29 9.33 2b1iA1 TYR 436 HA -0.03 0.30 1.07 -0.75 4.56 5.15 2b1iA1 TYR 436 HB2 -0.06 -0.05 0.17 -0.04 3.06 3.07 2b1iA1 TYR 436 HB3 -0.08 0.06 0.03 -0.04 2.98 2.95 2b1iA1 TYR 436 HD2 -0.01 0.11 -0.15 -0.04 7.15 7.06 2b1iA1 TYR 436 HE2 0.00 -0.04 -0.11 -0.04 6.85 6.66 2b1iA1 ALA 437 H 0.00 0.75 0.42 -0.55 8.40 9.03 2b1iA1 ALA 437 HA -0.14 0.17 1.05 -0.75 4.34 4.66 2b1iA1 ALA 437 HB3 -0.05 -0.01 -0.16 -0.04 1.41 1.15 2b1iA1 LYS 438 H -0.17 0.78 0.30 -0.55 8.42 8.77 2b1iA1 LYS 438 HA -0.05 0.06 0.76 -0.75 4.32 4.33 2b1iA1 LYS 438 HB2 -0.15 0.08 -0.23 -0.04 1.87 1.52 2b1iA1 LYS 438 HB3 -0.38 0.06 -0.05 -0.04 1.79 1.37 2b1iA1 LYS 438 HG2 0.02 0.05 -0.05 -0.04 1.46 1.44 2b1iA1 LYS 438 HG3 0.09 -0.04 -0.10 -0.04 1.46 1.36 2b1iA1 LYS 438 HD2 -0.00 -0.15 0.16 -0.04 1.69 1.66 2b1iA1 LYS 438 HD3 -0.06 0.11 -0.09 -0.04 1.68 1.61 2b1iA1 LYS 438 HE2 -0.12 0.01 0.02 -0.04 2.99 2.86 2b1iA1 LYS 438 HE3 0.02 -0.11 0.01 -0.04 2.99 2.87 2b1iA1 ASP 439 H 0.00 0.18 0.17 -0.55 8.40 8.20 2b1iA1 ASP 439 HA 0.04 -0.01 0.35 -0.75 4.63 4.27 2b1iA1 ASP 439 HB2 0.17 0.20 -0.22 -0.04 2.71 2.82 2b1iA1 ASP 439 HB3 0.14 0.03 0.16 -0.04 2.70 2.99 2b1iA1 GLY 440 H -0.01 0.01 -0.25 -0.55 8.43 7.63 2b1iA1 GLY 440 HA2 -0.00 -0.03 0.17 -0.51 4.01 3.64 2b1iA1 GLY 440 HA3 0.02 0.09 0.34 -0.51 4.01 3.95 2b1iA1 GLN 441 H -0.04 0.31 -0.27 -0.55 8.47 7.93 2b1iA1 GLN 441 HA -0.01 0.19 1.18 -0.75 4.36 4.96 2b1iA1 GLN 441 HB2 -0.00 0.11 -0.02 -0.04 2.15 2.20 2b1iA1 GLN 441 HB3 0.04 -0.02 -0.20 -0.04 2.02 1.80 2b1iA1 GLN 441 HG2 0.01 0.06 -0.06 -0.04 2.40 2.37 2b1iA1 GLN 441 HG3 -0.25 -0.07 -0.41 -0.04 2.39 1.62 2b1iA1 GLN 441 HE21 0.32 -0.05 -0.13 -0.04 6.97 7.07 2b1iA1 GLN 441 HE22 -0.19 0.54 -0.02 -0.04 7.69 7.99 2b1iA1 VAL 442 H -0.03 0.72 0.35 -0.55 8.24 8.73 2b1iA1 VAL 442 HA -0.08 0.05 0.73 -0.75 4.13 4.07 2b1iA1 VAL 442 HB -0.02 -0.22 0.26 -0.04 2.12 2.10 2b1iA1 VAL 442 HG13 -0.02 0.03 -0.23 -0.04 0.97 0.71 2b1iA1 VAL 442 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 2b1iA1 ILE 443 H -0.21 0.56 0.46 -0.55 8.25 8.51 2b1iA1 ILE 443 HA -0.67 0.31 0.97 -0.75 4.18 4.03 2b1iA1 ILE 443 HB -1.26 0.02 0.13 -0.04 1.89 0.74 2b1iA1 ILE 443 HG12 -0.25 -0.08 -0.38 -0.04 1.49 0.73 2b1iA1 ILE 443 HG13 -0.18 0.00 -0.29 -0.04 1.21 0.70 2b1iA1 ILE 443 HG23 -1.43 0.01 -0.12 -0.04 0.93 -0.66 2b1iA1 ILE 443 HD13 -0.21 0.00 -0.10 -0.04 0.88 0.53 2b1iA1 GLY 444 H -0.02 0.37 0.25 -0.55 8.43 8.49 2b1iA1 GLY 444 HA2 0.04 0.14 0.46 -0.51 4.01 4.14 2b1iA1 GLY 444 HA3 -0.01 0.05 0.37 -0.51 4.01 3.91 2b1iA1 ILE 445 H 0.07 0.31 0.17 -0.55 8.25 8.25 2b1iA1 ILE 445 HA 0.11 0.28 1.18 -0.75 4.18 4.99 2b1iA1 ILE 445 HB 0.04 -0.07 -0.21 -0.04 1.89 1.60 2b1iA1 ILE 445 HG12 0.02 0.01 -0.21 -0.04 1.49 1.27 2b1iA1 ILE 445 HG13 0.05 0.07 0.08 -0.04 1.21 1.37 2b1iA1 ILE 445 HG23 0.03 0.03 -0.08 -0.04 0.93 0.86 2b1iA1 ILE 445 HD13 0.01 0.00 -0.18 -0.04 0.88 0.67 2b1iA1 GLY 446 H 0.10 0.64 0.44 -0.55 8.43 9.06 2b1iA1 GLY 446 HA2 0.07 0.18 0.95 -0.51 4.01 4.71 2b1iA1 GLY 446 HA3 0.09 -0.10 0.44 -0.51 4.01 3.94 2b1iA1 ALA 447 H 0.05 0.22 0.18 -0.55 8.40 8.31 2b1iA1 ALA 447 HA 0.04 0.35 0.92 -0.75 4.34 4.90 2b1iA1 ALA 447 HB3 0.04 0.00 -0.02 -0.04 1.41 1.39 2b1iA1 GLY 448 H 0.02 0.68 -0.18 -0.55 8.43 8.40 2b1iA1 GLY 448 HA2 0.06 0.30 0.14 -0.51 4.01 4.00 2b1iA1 GLY 448 HA3 0.04 -0.04 0.19 -0.51 4.01 3.69 2b1iA1 GLN 449 H 0.03 0.31 -0.42 -0.55 8.47 7.85 2b1iA1 GLN 449 HA 0.02 0.19 0.54 -0.75 4.36 4.35 2b1iA1 GLN 449 HB2 0.06 -0.01 -0.10 -0.04 2.15 2.05 2b1iA1 GLN 449 HB3 0.06 -0.24 0.04 -0.04 2.02 1.85 2b1iA1 GLN 449 HG2 0.05 0.21 -0.24 -0.04 2.40 2.38 2b1iA1 GLN 449 HG3 0.07 -0.06 -0.07 -0.04 2.39 2.29 2b1iA1 GLN 449 HE21 0.02 -0.06 -0.08 -0.04 6.97 6.82 2b1iA1 GLN 449 HE22 0.03 0.69 0.04 -0.04 7.69 8.41 2b1iA1 GLN 450 H 0.03 0.04 0.14 -0.55 8.47 8.14 2b1iA1 GLN 450 HA -0.01 0.22 0.72 -0.75 4.36 4.53 2b1iA1 GLN 450 HB2 -0.02 -0.02 0.02 -0.04 2.15 2.09 2b1iA1 GLN 450 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 2b1iA1 GLN 450 HG2 -0.03 0.07 -0.15 -0.04 2.40 2.25 2b1iA1 GLN 450 HG3 -0.01 0.06 -0.27 -0.04 2.39 2.13 2b1iA1 GLN 450 HE21 -0.03 -0.03 -0.00 -0.04 6.97 6.87 2b1iA1 GLN 450 HE22 -0.04 0.05 -0.02 -0.04 7.69 7.63 2b1iA1 SER 451 H 0.09 0.23 0.08 -0.55 8.46 8.31 2b1iA1 SER 451 HA 0.12 0.18 0.65 -0.75 4.49 4.68 2b1iA1 SER 451 HB2 0.18 0.20 0.05 -0.04 3.95 4.34 2b1iA1 SER 451 HB3 0.20 0.01 -0.02 -0.04 3.93 4.07 2b1iA1 ARG 452 H 0.14 0.22 0.11 -0.55 8.46 8.38 2b1iA1 ARG 452 HA 0.13 0.16 0.28 -0.75 4.34 4.15 2b1iA1 ARG 452 HB2 0.13 0.11 0.11 -0.04 1.90 2.20 2b1iA1 ARG 452 HB3 0.19 -0.10 0.17 -0.04 1.80 2.02 2b1iA1 ARG 452 HG2 0.34 0.09 0.02 -0.04 1.67 2.08 2b1iA1 ARG 452 HG3 0.31 -0.07 -0.19 -0.04 1.67 1.69 2b1iA1 ARG 452 HD2 0.22 0.12 -0.10 -0.04 3.22 3.41 2b1iA1 ARG 452 HD3 0.19 -0.08 -0.02 -0.04 3.22 3.27 2b1iA1 ILE 453 H 0.12 0.11 -0.04 -0.55 8.25 7.88 2b1iA1 ILE 453 HA 0.04 0.10 0.25 -0.75 4.18 3.82 2b1iA1 ILE 453 HB 0.04 -0.05 0.02 -0.04 1.89 1.86 2b1iA1 ILE 453 HG12 -0.07 0.00 -0.11 -0.04 1.49 1.27 2b1iA1 ILE 453 HG13 -0.15 0.07 -0.19 -0.04 1.21 0.90 2b1iA1 ILE 453 HG23 -0.21 0.02 -0.05 -0.04 0.93 0.65 2b1iA1 ILE 453 HD13 -0.03 -0.01 -0.18 -0.04 0.88 0.62 2b1iA1 HIS 454 H 0.10 0.02 -0.41 -0.55 8.41 7.57 2b1iA1 HIS 454 HA 0.05 0.11 0.37 -0.75 4.63 4.40 2b1iA1 HIS 454 HB2 0.05 -0.04 0.05 -0.04 3.26 3.27 2b1iA1 HIS 454 HB3 0.04 0.09 0.02 -0.04 3.20 3.31 2b1iA1 HIS 454 HD2 0.02 0.07 -0.02 -0.04 6.97 7.00 2b1iA1 HIS 454 HE1 0.03 0.02 -0.03 -0.04 7.75 7.72 2b1iA1 CYS 455 H 0.14 0.39 -0.28 -0.55 8.50 8.20 2b1iA1 CYS 455 HA 0.11 0.10 0.55 -0.75 4.58 4.59 2b1iA1 CYS 455 HB2 0.10 -0.03 -0.04 -0.04 2.97 2.96 2b1iA1 CYS 455 HB3 0.12 0.07 -0.01 -0.04 2.97 3.11 2b1iA1 THR 456 H 0.11 0.54 -0.05 -0.55 8.28 8.34 2b1iA1 THR 456 HA 0.17 0.05 0.33 -0.75 4.39 4.18 2b1iA1 THR 456 HB 0.04 0.02 0.10 -0.04 4.32 4.44 2b1iA1 THR 456 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 2b1iA1 ARG 457 H 0.06 0.63 -0.18 -0.55 8.46 8.42 2b1iA1 ARG 457 HA 0.05 0.07 0.45 -0.75 4.34 4.16 2b1iA1 ARG 457 HB2 0.04 0.03 0.12 -0.04 1.90 2.05 2b1iA1 ARG 457 HB3 0.04 0.01 -0.04 -0.04 1.80 1.76 2b1iA1 ARG 457 HG2 -0.00 0.02 -0.02 -0.04 1.67 1.62 2b1iA1 ARG 457 HG3 -0.02 0.01 -0.01 -0.04 1.67 1.61 2b1iA1 ARG 457 HD2 -0.16 -0.08 -0.17 -0.04 3.22 2.77 2b1iA1 ARG 457 HD3 -0.02 0.03 -0.06 -0.04 3.22 3.13 2b1iA1 LEU 458 H 0.10 0.55 -0.12 -0.55 8.37 8.36 2b1iA1 LEU 458 HA 0.06 0.02 0.36 -0.75 4.35 4.04 2b1iA1 LEU 458 HB2 0.08 -0.03 0.15 -0.04 1.64 1.80 2b1iA1 LEU 458 HB3 0.10 0.00 0.27 -0.04 1.64 1.96 2b1iA1 LEU 458 HG 0.07 0.08 -0.25 -0.04 1.64 1.50 2b1iA1 LEU 458 HD13 0.05 -0.01 0.04 -0.04 0.93 0.97 2b1iA1 LEU 458 HD23 0.06 -0.03 0.07 -0.04 0.89 0.95 2b1iA1 ALA 459 H 0.14 0.68 -0.10 -0.55 8.40 8.59 2b1iA1 ALA 459 HA 0.10 0.10 0.18 -0.75 4.34 3.97 2b1iA1 ALA 459 HB3 0.33 0.01 -0.14 -0.04 1.41 1.57 2b1iA1 GLY 460 H 0.13 0.49 -0.32 -0.55 8.43 8.18 2b1iA1 GLY 460 HA2 -1.05 0.00 0.32 -0.51 4.01 2.77 2b1iA1 GLY 460 HA3 -0.13 0.09 0.29 -0.51 4.01 3.75 2b1iA1 ASP 461 H -0.01 0.70 -0.11 -0.55 8.40 8.43 2b1iA1 ASP 461 HA 0.01 0.02 0.56 -0.75 4.63 4.47 2b1iA1 ASP 461 HB2 0.03 0.14 0.16 -0.04 2.71 3.00 2b1iA1 ASP 461 HB3 0.03 -0.01 -0.01 -0.04 2.70 2.67 2b1iA1 LYS 462 H 0.01 0.40 -0.23 -0.55 8.42 8.05 2b1iA1 LYS 462 HA 0.09 0.02 0.70 -0.75 4.32 4.37 2b1iA1 LYS 462 HB2 0.05 0.06 0.27 -0.04 1.87 2.20 2b1iA1 LYS 462 HB3 0.09 0.05 0.13 -0.04 1.79 2.02 2b1iA1 LYS 462 HG2 0.07 -0.08 0.09 -0.04 1.46 1.51 2b1iA1 LYS 462 HG3 0.06 0.22 0.12 -0.04 1.46 1.82 2b1iA1 LYS 462 HD2 0.07 0.16 0.17 -0.04 1.69 2.05 2b1iA1 LYS 462 HD3 0.08 -0.01 0.09 -0.04 1.68 1.80 2b1iA1 LYS 462 HE2 0.07 -0.08 0.05 -0.04 2.99 2.98 2b1iA1 LYS 462 HE3 0.06 -0.07 0.04 -0.04 2.99 2.98 2b1iA1 ALA 463 H -0.11 0.51 -0.04 -0.55 8.40 8.21 2b1iA1 ALA 463 HA 0.11 0.29 0.47 -0.75 4.34 4.45 2b1iA1 ALA 463 HB3 -0.32 -0.00 0.04 -0.04 1.41 1.10 2b1iA1 ASN 464 H 0.02 0.48 -0.11 -0.55 8.53 8.38 2b1iA1 ASN 464 HA 0.23 0.01 0.40 -0.75 4.76 4.64 2b1iA1 ASN 464 HB2 0.08 0.24 0.29 -0.04 2.88 3.44 2b1iA1 ASN 464 HB3 0.12 -0.05 0.02 -0.04 2.79 2.84 2b1iA1 ASN 464 HD21 0.03 -0.05 -0.05 -0.04 7.03 6.92 2b1iA1 ASN 464 HD22 0.04 -0.02 0.03 -0.04 7.74 7.75 2b1iA1 SER 465 H 0.16 0.42 -0.24 -0.55 8.46 8.26 2b1iA1 SER 465 HA 0.15 -0.01 0.37 -0.75 4.49 4.24 2b1iA1 SER 465 HB2 0.17 0.21 0.21 -0.04 3.95 4.51 2b1iA1 SER 465 HB3 0.15 -0.09 0.03 -0.04 3.93 3.98 2b1iA1 TRP 466 H 0.44 0.49 -0.15 -0.55 7.97 8.20 2b1iA1 TRP 466 HA 0.21 0.06 0.49 -0.75 4.62 4.63 2b1iA1 TRP 466 HB2 0.15 0.25 0.31 -0.04 3.23 3.91 2b1iA1 TRP 466 HB3 0.19 0.04 0.30 -0.04 3.23 3.71 2b1iA1 TRP 466 HD1 0.17 0.27 0.15 -0.04 7.22 7.76 2b1iA1 TRP 466 HE1 0.22 -0.05 -0.12 -0.04 10.20 10.21 2b1iA1 TRP 466 HE3 0.23 0.11 -0.07 -0.04 7.59 7.82 2b1iA1 TRP 466 HZ2 0.25 -0.05 -0.09 -0.04 7.44 7.51 2b1iA1 TRP 466 HZ3 -0.15 -0.03 -0.06 -0.04 7.13 6.85 2b1iA1 TRP 466 HH2 -0.01 -0.10 -0.09 -0.04 7.19 6.95 2b1iA1 TRP 467 H 0.73 0.61 -0.08 -0.55 7.97 8.68 2b1iA1 TRP 467 HA -0.23 0.01 0.49 -0.75 4.62 4.14 2b1iA1 TRP 467 HB2 0.33 0.04 0.12 -0.04 3.23 3.68 2b1iA1 TRP 467 HB3 0.23 0.14 0.18 -0.04 3.23 3.74 2b1iA1 TRP 467 HD1 -0.05 -0.02 -0.07 -0.04 7.22 7.04 2b1iA1 TRP 467 HE1 -0.95 0.42 -0.02 -0.04 10.20 9.60 2b1iA1 TRP 467 HE3 -0.85 0.05 0.04 -0.04 7.59 6.79 2b1iA1 TRP 467 HZ2 -0.98 0.01 -0.17 -0.04 7.44 6.26 2b1iA1 TRP 467 HZ3 -0.44 -0.05 -0.02 -0.04 7.13 6.58 2b1iA1 TRP 467 HH2 -0.21 -0.05 -0.05 -0.04 7.19 6.83 2b1iA1 LEU 468 H 0.35 0.75 0.03 -0.55 8.37 8.95 2b1iA1 LEU 468 HA -0.01 -0.07 0.48 -0.75 4.35 4.00 2b1iA1 LEU 468 HB2 0.11 0.13 0.18 -0.04 1.64 2.02 2b1iA1 LEU 468 HB3 -0.03 -0.12 0.10 -0.04 1.64 1.55 2b1iA1 LEU 468 HG 0.28 0.22 0.13 -0.04 1.64 2.23 2b1iA1 LEU 468 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 2b1iA1 LEU 468 HD23 0.17 -0.04 0.08 -0.04 0.89 1.06 2b1iA1 ARG 469 H 0.09 0.49 -0.54 -0.55 8.46 7.95 2b1iA1 ARG 469 HA -0.03 -0.03 0.53 -0.75 4.34 4.05 2b1iA1 ARG 469 HB2 -0.08 0.30 0.19 -0.04 1.90 2.27 2b1iA1 ARG 469 HB3 -0.12 -0.07 0.14 -0.04 1.80 1.72 2b1iA1 ARG 469 HG2 0.06 -0.13 0.04 -0.04 1.67 1.60 2b1iA1 ARG 469 HG3 0.09 0.08 0.07 -0.04 1.67 1.87 2b1iA1 ARG 469 HD2 0.11 -0.17 -0.04 -0.04 3.22 3.08 2b1iA1 ARG 469 HD3 0.15 0.10 -0.07 -0.04 3.22 3.36 2b1iA1 HIS 470 H -0.01 0.58 -0.54 -0.55 8.41 7.90 2b1iA1 HIS 470 HA -0.20 0.06 0.65 -0.75 4.63 4.39 2b1iA1 HIS 470 HB2 -0.53 0.31 0.11 -0.04 3.26 3.10 2b1iA1 HIS 470 HB3 -0.15 -0.17 0.06 -0.04 3.20 2.90 2b1iA1 HIS 470 HD2 0.03 -0.16 -0.07 -0.04 6.97 6.73 2b1iA1 HIS 470 HE1 -2.83 0.06 -0.10 -0.04 7.75 4.83 2b1iA1 HIS 471 H -0.38 0.43 -0.31 -0.55 8.41 7.60 2b1iA1 HIS 471 HA -2.20 0.08 0.45 -0.75 4.63 2.21 2b1iA1 HIS 471 HB2 -1.14 0.15 0.26 -0.04 3.26 2.50 2b1iA1 HIS 471 HB3 -0.53 -0.10 0.16 -0.04 3.20 2.69 2b1iA1 HIS 471 HD2 -1.20 0.06 0.06 -0.04 6.97 5.85 2b1iA1 HIS 471 HE1 -0.22 -0.01 0.00 -0.04 7.75 7.48 2b1iA1 PRO 472 HA -0.22 0.10 0.38 -0.51 4.44 4.19 2b1iA1 PRO 472 HB2 -0.25 -0.01 0.03 -0.04 2.28 2.01 2b1iA1 PRO 472 HB3 -0.17 0.02 0.09 -0.04 2.02 1.93 2b1iA1 PRO 472 HG2 -0.33 0.01 0.10 -0.04 2.03 1.76 2b1iA1 PRO 472 HG3 -0.25 0.08 0.13 -0.04 2.03 1.95 2b1iA1 PRO 472 HD2 -1.75 0.03 0.22 -0.04 3.68 2.14 2b1iA1 PRO 472 HD3 -1.52 0.23 0.27 -0.04 3.65 2.59 2b1iA1 ARG 473 H 0.23 0.09 -0.37 -0.55 8.46 7.86 2b1iA1 ARG 473 HA -0.07 0.06 0.31 -0.75 4.34 3.89 2b1iA1 ARG 473 HB2 0.07 -0.06 0.03 -0.04 1.90 1.89 2b1iA1 ARG 473 HB3 -0.05 0.04 -0.06 -0.04 1.80 1.69 2b1iA1 ARG 473 HG2 -0.11 0.06 -0.12 -0.04 1.67 1.44 2b1iA1 ARG 473 HG3 -0.08 -0.04 0.02 -0.04 1.67 1.54 2b1iA1 ARG 473 HD2 0.07 0.03 -0.07 -0.04 3.22 3.20 2b1iA1 ARG 473 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.19 2b1iA1 VAL 474 H -0.09 0.38 -0.32 -0.55 8.24 7.66 2b1iA1 VAL 474 HA -0.13 0.06 0.61 -0.75 4.13 3.91 2b1iA1 VAL 474 HB -0.10 0.19 0.07 -0.04 2.12 2.24 2b1iA1 VAL 474 HG13 0.02 -0.01 0.01 -0.04 0.97 0.94 2b1iA1 VAL 474 HG23 0.09 -0.04 -0.02 -0.04 0.95 0.93 2b1iA1 LEU 475 H -0.14 0.45 -0.12 -0.55 8.37 8.02 2b1iA1 LEU 475 HA -0.09 0.07 0.28 -0.75 4.35 3.85 2b1iA1 LEU 475 HB2 -0.13 0.01 0.05 -0.04 1.64 1.54 2b1iA1 LEU 475 HB3 -0.11 -0.11 0.03 -0.04 1.64 1.41 2b1iA1 LEU 475 HG -0.19 0.20 -0.33 -0.04 1.64 1.28 2b1iA1 LEU 475 HD13 -0.10 -0.05 -0.03 -0.04 0.93 0.71 2b1iA1 LEU 475 HD23 -0.17 -0.01 0.03 -0.04 0.89 0.69 2b1iA1 SER 476 H -0.10 0.28 -0.57 -0.55 8.46 7.53 2b1iA1 SER 476 HA -0.07 0.13 0.65 -0.75 4.49 4.44 2b1iA1 SER 476 HB2 -0.07 -0.10 0.11 -0.04 3.95 3.84 2b1iA1 SER 476 HB3 -0.08 -0.07 -0.01 -0.04 3.93 3.73 2b1iA1 MET 477 H -0.06 0.47 -0.41 -0.55 8.47 7.92 2b1iA1 MET 477 HA -0.17 -0.01 0.50 -0.75 4.52 4.10 2b1iA1 MET 477 HB2 0.04 0.12 0.14 -0.04 2.15 2.41 2b1iA1 MET 477 HB3 -0.30 -0.10 -0.06 -0.04 2.03 1.53 2b1iA1 MET 477 HG2 -0.35 -0.08 0.07 -0.04 2.63 2.24 2b1iA1 MET 477 HG3 -0.19 0.27 0.25 -0.04 2.56 2.85 2b1iA1 MET 477 HE3 -0.62 -0.02 -0.04 -0.04 2.10 1.38 2b1iA1 LYS 478 H -0.12 0.19 0.18 -0.55 8.42 8.12 2b1iA1 LYS 478 HA -0.00 0.19 0.90 -0.75 4.32 4.65 2b1iA1 LYS 478 HB2 -0.07 -0.07 0.23 -0.04 1.87 1.92 2b1iA1 LYS 478 HB3 -0.04 -0.03 0.07 -0.04 1.79 1.75 2b1iA1 LYS 478 HG2 -0.03 -0.07 -0.00 -0.04 1.46 1.31 2b1iA1 LYS 478 HG3 -0.03 0.09 -0.07 -0.04 1.46 1.41 2b1iA1 LYS 478 HD2 -0.07 0.34 -0.03 -0.04 1.69 1.89 2b1iA1 LYS 478 HD3 -0.06 -0.11 0.02 -0.04 1.68 1.48 2b1iA1 LYS 478 HE2 -0.05 -0.07 0.00 -0.04 2.99 2.83 2b1iA1 LYS 478 HE3 -0.04 -0.10 -0.03 -0.04 2.99 2.79 2b1iA1 PHE 479 H 0.21 0.21 0.07 -0.55 8.34 8.28 2b1iA1 PHE 479 HA -0.33 0.12 0.74 -0.75 4.62 4.40 2b1iA1 PHE 479 HB2 -0.17 -0.05 0.09 -0.04 3.15 2.98 2b1iA1 PHE 479 HB3 -0.29 0.11 0.16 -0.04 3.06 3.01 2b1iA1 PHE 479 HD2 -0.42 0.06 -0.02 -0.04 7.28 6.86 2b1iA1 PHE 479 HE2 -0.31 0.04 -0.03 -0.04 7.38 7.04 2b1iA1 PHE 479 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 2b1iA1 LYS 480 H -0.09 0.63 0.25 -0.55 8.42 8.66 2b1iA1 LYS 480 HA -0.03 0.00 0.52 -0.75 4.32 4.06 2b1iA1 LYS 480 HB2 -0.06 0.07 -0.05 -0.04 1.87 1.79 2b1iA1 LYS 480 HB3 -0.03 0.04 -0.05 -0.04 1.79 1.70 2b1iA1 LYS 480 HG2 -0.04 -0.09 -0.08 -0.04 1.46 1.21 2b1iA1 LYS 480 HG3 -0.06 -0.04 -0.59 -0.04 1.46 0.72 2b1iA1 LYS 480 HD2 -0.06 0.41 -0.06 -0.04 1.69 1.95 2b1iA1 LYS 480 HD3 -0.04 -0.10 -0.05 -0.04 1.68 1.45 2b1iA1 LYS 480 HE2 -0.03 -0.07 0.01 -0.04 2.99 2.87 2b1iA1 LYS 480 HE3 -0.03 -0.12 -0.00 -0.04 2.99 2.80 2b1iA1 ALA 481 H -0.02 0.10 0.14 -0.55 8.40 8.07 2b1iA1 ALA 481 HA -0.02 0.07 0.68 -0.75 4.34 4.32 2b1iA1 ALA 481 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 2b1iA1 GLY 482 H -0.03 0.16 0.16 -0.55 8.43 8.18 2b1iA1 GLY 482 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.72 2b1iA1 GLY 482 HA3 -0.02 0.19 0.77 -0.51 4.01 4.44 2b1iA1 VAL 483 H -0.05 0.25 0.01 -0.55 8.24 7.90 2b1iA1 VAL 483 HA -0.06 0.08 0.79 -0.75 4.13 4.18 2b1iA1 VAL 483 HB -0.10 0.08 0.14 -0.04 2.12 2.20 2b1iA1 VAL 483 HG13 -0.15 0.01 -0.08 -0.04 0.97 0.71 2b1iA1 VAL 483 HG23 -0.06 0.05 -0.07 -0.04 0.95 0.82 2b1iA1 LYS 484 H -0.05 0.12 0.17 -0.55 8.42 8.10 2b1iA1 LYS 484 HA -0.05 0.15 0.39 -0.75 4.32 4.05 2b1iA1 LYS 484 HB2 -0.01 -0.06 0.16 -0.04 1.87 1.91 2b1iA1 LYS 484 HB3 -0.00 -0.06 0.14 -0.04 1.79 1.83 2b1iA1 LYS 484 HG2 -0.01 0.05 0.03 -0.04 1.46 1.49 2b1iA1 LYS 484 HG3 -0.01 0.08 0.07 -0.04 1.46 1.56 2b1iA1 LYS 484 HD2 0.03 -0.03 0.06 -0.04 1.69 1.70 2b1iA1 LYS 484 HD3 0.01 0.05 0.04 -0.04 1.68 1.73 2b1iA1 LYS 484 HE2 0.01 -0.05 0.06 -0.04 2.99 2.97 2b1iA1 LYS 484 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 2b1iA1 ARG 485 H -0.04 0.22 0.22 -0.55 8.46 8.31 2b1iA1 ARG 485 HA -0.11 0.14 0.46 -0.75 4.34 4.07 2b1iA1 ARG 485 HB2 0.00 -0.01 0.13 -0.04 1.90 1.98 2b1iA1 ARG 485 HB3 -0.03 0.11 0.13 -0.04 1.80 1.97 2b1iA1 ARG 485 HG2 -0.04 -0.14 0.22 -0.04 1.67 1.68 2b1iA1 ARG 485 HG3 -0.02 0.20 0.18 -0.04 1.67 2.00 2b1iA1 ARG 485 HD2 -0.04 -0.04 0.09 -0.04 3.22 3.19 2b1iA1 ARG 485 HD3 -0.02 -0.02 0.09 -0.04 3.22 3.23 2b1iA1 ALA 486 H 0.03 0.07 -0.14 -0.55 8.40 7.81 2b1iA1 ALA 486 HA 0.09 0.17 0.37 -0.75 4.34 4.21 2b1iA1 ALA 486 HB3 0.19 0.02 0.08 -0.04 1.41 1.66 2b1iA1 GLU 487 H -0.03 0.07 -0.30 -0.55 8.60 7.79 2b1iA1 GLU 487 HA -0.01 0.07 0.53 -0.75 4.29 4.13 2b1iA1 GLU 487 HB2 -0.07 0.02 0.15 -0.04 2.09 2.15 2b1iA1 GLU 487 HB3 -0.06 0.07 0.01 -0.04 1.99 1.97 2b1iA1 GLU 487 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 2b1iA1 GLU 487 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.26 2b1iA1 VAL 488 H -0.20 0.61 -0.09 -0.55 8.24 8.00 2b1iA1 VAL 488 HA -0.66 0.02 0.41 -0.75 4.13 3.15 2b1iA1 VAL 488 HB -0.32 0.15 0.18 -0.04 2.12 2.10 2b1iA1 VAL 488 HG13 -0.68 0.00 -0.11 -0.04 0.97 0.15 2b1iA1 VAL 488 HG23 -0.80 0.02 -0.05 -0.04 0.95 0.08 2b1iA1 SER 489 H -0.07 0.38 -0.31 -0.55 8.46 7.92 2b1iA1 SER 489 HA 0.02 0.08 0.42 -0.75 4.49 4.26 2b1iA1 SER 489 HB2 0.04 0.06 0.12 -0.04 3.95 4.13 2b1iA1 SER 489 HB3 0.06 -0.10 -0.09 -0.04 3.93 3.76 2b1iA1 ASN 490 H 0.03 0.42 -0.12 -0.55 8.53 8.31 2b1iA1 ASN 490 HA 0.07 0.01 0.46 -0.75 4.76 4.55 2b1iA1 ASN 490 HB2 0.06 0.04 0.17 -0.04 2.88 3.11 2b1iA1 ASN 490 HB3 0.06 -0.04 0.05 -0.04 2.79 2.82 2b1iA1 ASN 490 HD21 -0.07 -0.01 0.03 -0.04 7.03 6.94 2b1iA1 ASN 490 HD22 0.02 -0.08 -0.04 -0.04 7.74 7.60 2b1iA1 ALA 491 H 0.14 0.67 -0.05 -0.55 8.40 8.62 2b1iA1 ALA 491 HA 0.63 -0.03 0.42 -0.75 4.34 4.60 2b1iA1 ALA 491 HB3 0.29 0.04 0.10 -0.04 1.41 1.80 2b1iA1 ILE 492 H 0.26 0.59 -0.14 -0.55 8.25 8.42 2b1iA1 ILE 492 HA 0.41 0.00 0.51 -0.75 4.18 4.35 2b1iA1 ILE 492 HB 0.15 0.08 0.16 -0.04 1.89 2.24 2b1iA1 ILE 492 HG12 0.28 -0.04 0.06 -0.04 1.49 1.75 2b1iA1 ILE 492 HG13 0.48 -0.02 0.07 -0.04 1.21 1.70 2b1iA1 ILE 492 HG23 0.15 -0.00 -0.06 -0.04 0.93 0.98 2b1iA1 ILE 492 HD13 0.14 0.01 -0.01 -0.04 0.88 0.97 2b1iA1 ASP 493 H 0.16 0.63 -0.13 -0.55 8.40 8.51 2b1iA1 ASP 493 HA 0.11 0.04 0.44 -0.75 4.63 4.46 2b1iA1 ASP 493 HB2 0.10 0.01 0.15 -0.04 2.71 2.92 2b1iA1 ASP 493 HB3 0.09 0.09 0.23 -0.04 2.70 3.07 2b1iA1 GLN 494 H 0.15 0.86 -0.07 -0.55 8.47 8.86 2b1iA1 GLN 494 HA -0.02 -0.06 0.21 -0.75 4.36 3.74 2b1iA1 GLN 494 HB2 0.10 0.18 0.13 -0.04 2.15 2.52 2b1iA1 GLN 494 HB3 -0.20 -0.16 -0.21 -0.04 2.02 1.41 2b1iA1 GLN 494 HG2 0.01 0.04 -0.12 -0.04 2.40 2.28 2b1iA1 GLN 494 HG3 0.08 0.11 0.00 -0.04 2.39 2.54 2b1iA1 GLN 494 HE21 0.18 -0.05 -0.09 -0.04 6.97 6.98 2b1iA1 GLN 494 HE22 0.15 -0.03 -0.30 -0.04 7.69 7.47 2b1iA1 TYR 495 H 0.25 0.57 -0.28 -0.55 8.29 8.28 2b1iA1 TYR 495 HA -0.35 -0.08 0.46 -0.75 4.56 3.83 2b1iA1 TYR 495 HB2 0.38 0.07 0.13 -0.04 3.06 3.60 2b1iA1 TYR 495 HB3 0.17 0.15 0.24 -0.04 2.98 3.50 2b1iA1 TYR 495 HD2 -0.12 0.03 -0.04 -0.04 7.15 6.98 2b1iA1 TYR 495 HE2 -0.10 -0.00 -0.18 -0.04 6.85 6.52 2b1iA1 VAL 496 H 0.15 0.80 0.06 -0.55 8.24 8.70 2b1iA1 VAL 496 HA -0.20 -0.01 0.39 -0.75 4.13 3.56 2b1iA1 VAL 496 HB 0.04 -0.06 0.13 -0.04 2.12 2.18 2b1iA1 VAL 496 HG13 0.14 0.02 -0.06 -0.04 0.97 1.03 2b1iA1 VAL 496 HG23 0.10 0.10 0.03 -0.04 0.95 1.14 2b1iA1 THR 497 H -0.03 0.43 -0.34 -0.55 8.28 7.79 2b1iA1 THR 497 HA -0.02 0.17 0.87 -0.75 4.39 4.65 2b1iA1 THR 497 HB -0.00 -0.08 0.06 -0.04 4.32 4.26 2b1iA1 THR 497 HG23 0.04 0.01 -0.03 -0.04 1.22 1.20 2b1iA1 GLY 498 H -0.17 0.36 -0.28 -0.55 8.43 7.79 2b1iA1 GLY 498 HA2 -0.22 0.01 0.40 -0.51 4.01 3.68 2b1iA1 GLY 498 HA3 -0.14 -0.01 0.47 -0.51 4.01 3.82 2b1iA1 THR 499 H -0.14 0.64 0.06 -0.55 8.28 8.29 2b1iA1 THR 499 HA -0.08 0.16 0.87 -0.75 4.39 4.59 2b1iA1 THR 499 HB -0.03 -0.05 0.13 -0.04 4.32 4.32 2b1iA1 THR 499 HG23 -0.03 0.04 -0.23 -0.04 1.22 0.96 2b1iA1 ILE 500 H -0.26 0.16 -0.10 -0.55 8.25 7.51 2b1iA1 ILE 500 HA -0.25 0.08 0.42 -0.75 4.18 3.68 2b1iA1 ILE 500 HB -0.43 -0.01 0.06 -0.04 1.89 1.46 2b1iA1 ILE 500 HG12 -2.00 0.04 -0.07 -0.04 1.49 -0.58 2b1iA1 ILE 500 HG13 -0.64 -0.02 -0.37 -0.04 1.21 0.14 2b1iA1 ILE 500 HG23 -0.28 -0.00 -0.17 -0.04 0.93 0.43 2b1iA1 ILE 500 HD13 -1.29 0.00 -0.02 -0.04 0.88 -0.46 2b1iA1 GLY 501 H -0.13 0.05 -0.20 -0.55 8.43 7.61 2b1iA1 GLY 501 HA2 -0.05 0.03 0.21 -0.51 4.01 3.69 2b1iA1 GLY 501 HA3 -0.02 0.17 0.66 -0.51 4.01 4.31 2b1iA1 GLU 502 H -0.01 0.19 0.15 -0.55 8.60 8.38 2b1iA1 GLU 502 HA -0.01 0.24 0.82 -0.75 4.29 4.59 2b1iA1 GLU 502 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 2b1iA1 GLU 502 HB3 -0.02 0.10 0.04 -0.04 1.99 2.07 2b1iA1 GLU 502 HG2 -0.03 0.06 -0.08 -0.04 2.34 2.25 2b1iA1 GLU 502 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 2b1iA1 ASP 503 H 0.01 0.19 0.13 -0.55 8.40 8.18 2b1iA1 ASP 503 HA 0.02 0.10 0.34 -0.75 4.63 4.34 2b1iA1 ASP 503 HB2 0.01 0.10 0.15 -0.04 2.71 2.93 2b1iA1 ASP 503 HB3 0.01 0.04 0.20 -0.04 2.70 2.91 2b1iA1 GLU 504 H 0.02 0.16 0.21 -0.55 8.60 8.45 2b1iA1 GLU 504 HA 0.03 0.05 0.37 -0.75 4.29 3.99 2b1iA1 GLU 504 HB2 0.03 0.04 0.12 -0.04 2.09 2.23 2b1iA1 GLU 504 HB3 0.03 0.05 0.07 -0.04 1.99 2.10 2b1iA1 GLU 504 HG2 0.02 -0.07 0.18 -0.04 2.34 2.43 2b1iA1 GLU 504 HG3 0.02 0.05 0.08 -0.04 2.34 2.45 2b1iA1 ASP 505 H 0.04 0.28 -0.23 -0.55 8.40 7.94 2b1iA1 ASP 505 HA 0.08 0.03 0.29 -0.75 4.63 4.27 2b1iA1 ASP 505 HB2 0.02 -0.11 -0.02 -0.04 2.71 2.57 2b1iA1 ASP 505 HB3 0.04 0.34 0.10 -0.04 2.70 3.14 2b1iA1 LEU 506 H 0.06 0.09 -0.67 -0.55 8.37 7.29 2b1iA1 LEU 506 HA 0.16 0.10 0.29 -0.75 4.35 4.15 2b1iA1 LEU 506 HB2 0.04 -0.15 -0.11 -0.04 1.64 1.38 2b1iA1 LEU 506 HB3 0.08 0.03 -0.07 -0.04 1.64 1.65 2b1iA1 LEU 506 HG 0.07 -0.03 -0.04 -0.04 1.64 1.59 2b1iA1 LEU 506 HD13 0.18 0.00 -0.01 -0.04 0.93 1.06 2b1iA1 LEU 506 HD23 -0.02 0.06 0.07 -0.04 0.89 0.95 2b1iA1 VAL 507 H 0.09 0.39 -0.33 -0.55 8.24 7.85 2b1iA1 VAL 507 HA 0.10 0.01 0.29 -0.75 4.13 3.77 2b1iA1 VAL 507 HB 0.06 0.19 0.14 -0.04 2.12 2.47 2b1iA1 VAL 507 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.81 2b1iA1 VAL 507 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.90 2b1iA1 LYS 508 H 0.11 0.43 -0.10 -0.55 8.42 8.31 2b1iA1 LYS 508 HA 0.07 0.01 0.34 -0.75 4.32 3.98 2b1iA1 LYS 508 HB2 0.11 0.09 0.13 -0.04 1.87 2.16 2b1iA1 LYS 508 HB3 0.09 -0.01 -0.02 -0.04 1.79 1.81 2b1iA1 LYS 508 HG2 0.05 -0.02 0.02 -0.04 1.46 1.46 2b1iA1 LYS 508 HG3 0.06 0.03 0.03 -0.04 1.46 1.54 2b1iA1 LYS 508 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 2b1iA1 LYS 508 HD3 0.05 0.01 -0.01 -0.04 1.68 1.68 2b1iA1 LYS 508 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2b1iA1 LYS 508 HE3 0.03 0.00 -0.01 -0.04 2.99 2.96 2b1iA1 TRP 509 H 0.33 0.52 -0.20 -0.55 7.97 8.08 2b1iA1 TRP 509 HA 0.11 0.01 0.47 -0.75 4.62 4.46 2b1iA1 TRP 509 HB2 0.09 0.05 0.12 -0.04 3.23 3.44 2b1iA1 TRP 509 HB3 0.08 0.08 0.17 -0.04 3.23 3.52 2b1iA1 TRP 509 HD1 0.15 -0.04 0.06 -0.04 7.22 7.35 2b1iA1 TRP 509 HE1 0.29 0.21 0.07 -0.04 10.20 10.73 2b1iA1 TRP 509 HE3 0.04 0.04 -0.07 -0.04 7.59 7.56 2b1iA1 TRP 509 HZ2 -0.03 0.02 -0.05 -0.04 7.44 7.33 2b1iA1 TRP 509 HZ3 -0.13 0.02 -0.05 -0.04 7.13 6.93 2b1iA1 TRP 509 HH2 -0.31 0.09 -0.07 -0.04 7.19 6.86 2b1iA1 GLN 510 H 0.32 0.69 -0.04 -0.55 8.47 8.89 2b1iA1 GLN 510 HA -0.33 0.02 0.37 -0.75 4.36 3.66 2b1iA1 GLN 510 HB2 0.10 0.07 0.10 -0.04 2.15 2.38 2b1iA1 GLN 510 HB3 0.00 -0.07 -0.00 -0.04 2.02 1.92 2b1iA1 GLN 510 HG2 0.22 -0.01 -0.01 -0.04 2.40 2.55 2b1iA1 GLN 510 HG3 0.52 0.14 0.05 -0.04 2.39 3.05 2b1iA1 GLN 510 HE21 0.08 -0.07 -0.06 -0.04 6.97 6.88 2b1iA1 GLN 510 HE22 0.19 0.04 -0.06 -0.04 7.69 7.82 2b1iA1 ALA 511 H 0.03 0.45 -0.33 -0.55 8.40 8.01 2b1iA1 ALA 511 HA -0.02 0.00 0.35 -0.75 4.34 3.92 2b1iA1 ALA 511 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 2b1iA1 MET 512 H -0.15 0.41 -0.53 -0.55 8.47 7.65 2b1iA1 MET 512 HA -0.18 -0.05 0.36 -0.75 4.52 3.90 2b1iA1 MET 512 HB2 -0.39 0.35 0.20 -0.04 2.15 2.26 2b1iA1 MET 512 HB3 -1.27 -0.02 -0.05 -0.04 2.03 0.65 2b1iA1 MET 512 HG2 -0.19 -0.03 -0.01 -0.04 2.63 2.36 2b1iA1 MET 512 HG3 -0.15 -0.09 0.08 -0.04 2.56 2.35 2b1iA1 MET 512 HE3 0.05 0.01 0.03 -0.04 2.10 2.15 2b1iA1 PHE 513 H -0.05 0.47 -0.47 -0.55 8.34 7.74 2b1iA1 PHE 513 HA -0.31 0.03 0.82 -0.75 4.62 4.41 2b1iA1 PHE 513 HB2 -0.38 0.04 -0.17 -0.04 3.15 2.60 2b1iA1 PHE 513 HB3 -0.40 0.07 -0.19 -0.04 3.06 2.51 2b1iA1 PHE 513 HD2 -0.82 0.05 -0.07 -0.04 7.28 6.40 2b1iA1 PHE 513 HE2 -1.80 0.03 -0.09 -0.04 7.38 5.48 2b1iA1 PHE 513 HZ -0.42 -0.02 -0.11 -0.04 7.32 6.73 2b1iA1 GLU 514 H -0.05 0.84 0.23 -0.55 8.60 9.07 2b1iA1 GLU 514 HA -0.04 0.09 0.69 -0.75 4.29 4.28 2b1iA1 GLU 514 HB2 -0.04 0.08 0.01 -0.04 2.09 2.10 2b1iA1 GLU 514 HB3 -0.04 -0.06 -0.02 -0.04 1.99 1.83 2b1iA1 GLU 514 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.26 2b1iA1 GLU 514 HG3 -0.03 0.00 -0.23 -0.04 2.34 2.03 2b1iA1 GLU 515 H -0.06 0.28 0.09 -0.55 8.60 8.37 2b1iA1 GLU 515 HA -0.08 0.11 0.70 -0.75 4.29 4.27 2b1iA1 GLU 515 HB2 -0.10 -0.01 0.13 -0.04 2.09 2.07 2b1iA1 GLU 515 HB3 -0.10 0.02 -0.04 -0.04 1.99 1.83 2b1iA1 GLU 515 HG2 -0.06 -0.02 0.00 -0.04 2.34 2.22 2b1iA1 GLU 515 HG3 -0.05 0.11 -0.30 -0.04 2.34 2.06 2b1iA1 VAL 516 H -0.13 0.12 -0.03 -0.55 8.24 7.66 2b1iA1 VAL 516 HA -0.58 0.16 0.47 -0.75 4.13 3.42 2b1iA1 VAL 516 HB -0.11 -0.09 0.10 -0.04 2.12 1.98 2b1iA1 VAL 516 HG13 -0.13 -0.00 -0.16 -0.04 0.97 0.64 2b1iA1 VAL 516 HG23 -0.11 0.05 -0.02 -0.04 0.95 0.83 2b1iA1 PRO 517 HA -0.20 -0.00 0.43 -0.51 4.44 4.16 2b1iA1 PRO 517 HB2 -0.31 0.09 -0.10 -0.04 2.28 1.92 2b1iA1 PRO 517 HB3 -0.36 0.06 0.05 -0.04 2.02 1.73 2b1iA1 PRO 517 HG2 -0.58 -0.02 0.01 -0.04 2.03 1.40 2b1iA1 PRO 517 HG3 -0.96 0.05 0.06 -0.04 2.03 1.14 2b1iA1 PRO 517 HD2 -1.66 0.03 0.17 -0.04 3.68 2.19 2b1iA1 PRO 517 HD3 -1.41 0.30 0.32 -0.04 3.65 2.82 2b1iA1 ALA 518 H -0.06 0.08 0.13 -0.55 8.40 8.00 2b1iA1 ALA 518 HA 0.02 -0.01 0.53 -0.75 4.34 4.13 2b1iA1 ALA 518 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2b1iA1 GLN 519 H 0.06 0.05 0.16 -0.55 8.47 8.20 2b1iA1 GLN 519 HA 0.17 0.10 0.54 -0.75 4.36 4.42 2b1iA1 GLN 519 HB2 -0.05 -0.02 0.15 -0.04 2.15 2.19 2b1iA1 GLN 519 HB3 -0.11 -0.04 -0.00 -0.04 2.02 1.83 2b1iA1 GLN 519 HG2 -0.33 0.10 0.09 -0.04 2.40 2.21 2b1iA1 GLN 519 HG3 -0.39 0.04 0.13 -0.04 2.39 2.13 2b1iA1 GLN 519 HE21 -0.30 -0.13 0.03 -0.04 6.97 6.53 2b1iA1 GLN 519 HE22 -0.36 0.14 0.13 -0.04 7.69 7.55 2b1iA1 LEU 520 H -0.44 0.17 0.13 -0.55 8.37 7.68 2b1iA1 LEU 520 HA -0.13 0.04 0.54 -0.75 4.35 4.06 2b1iA1 LEU 520 HB2 -0.36 0.08 0.08 -0.04 1.64 1.40 2b1iA1 LEU 520 HB3 -0.20 -0.05 -0.01 -0.04 1.64 1.34 2b1iA1 LEU 520 HG -0.33 0.07 -0.00 -0.04 1.64 1.33 2b1iA1 LEU 520 HD13 -0.71 0.01 -0.05 -0.04 0.93 0.13 2b1iA1 LEU 520 HD23 -0.30 -0.02 -0.04 -0.04 0.89 0.49 2b1iA1 THR 521 H -0.07 0.06 0.18 -0.55 8.28 7.89 2b1iA1 THR 521 HA -0.07 0.24 0.75 -0.75 4.39 4.56 2b1iA1 THR 521 HB -0.03 -0.07 0.12 -0.04 4.32 4.30 2b1iA1 THR 521 HG23 -0.03 0.06 0.03 -0.04 1.22 1.24 2b1iA1 GLU 522 H -0.04 0.21 0.15 -0.55 8.60 8.37 2b1iA1 GLU 522 HA -0.03 0.16 0.42 -0.75 4.29 4.09 2b1iA1 GLU 522 HB2 -0.02 -0.07 0.16 -0.04 2.09 2.13 2b1iA1 GLU 522 HB3 -0.01 0.06 0.00 -0.04 1.99 2.00 2b1iA1 GLU 522 HG2 -0.02 0.06 0.06 -0.04 2.34 2.40 2b1iA1 GLU 522 HG3 -0.04 0.04 0.10 -0.04 2.34 2.40 2b1iA1 ALA 523 H -0.01 0.06 -0.22 -0.55 8.40 7.69 2b1iA1 ALA 523 HA 0.02 0.11 0.34 -0.75 4.34 4.06 2b1iA1 ALA 523 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 2b1iA1 GLU 524 H 0.00 0.04 -0.14 -0.55 8.60 7.96 2b1iA1 GLU 524 HA 0.09 0.09 0.50 -0.75 4.29 4.21 2b1iA1 GLU 524 HB2 -0.04 -0.05 0.17 -0.04 2.09 2.13 2b1iA1 GLU 524 HB3 0.03 0.07 0.02 -0.04 1.99 2.07 2b1iA1 GLU 524 HG2 0.04 0.07 0.04 -0.04 2.34 2.45 2b1iA1 GLU 524 HG3 0.01 -0.09 0.06 -0.04 2.34 2.29 2b1iA1 LYS 525 H -0.01 0.70 -0.07 -0.55 8.42 8.49 2b1iA1 LYS 525 HA 0.06 0.04 0.49 -0.75 4.32 4.16 2b1iA1 LYS 525 HB2 -0.02 0.04 0.12 -0.04 1.87 1.97 2b1iA1 LYS 525 HB3 0.02 0.04 -0.00 -0.04 1.79 1.81 2b1iA1 LYS 525 HG2 -0.09 0.05 0.02 -0.04 1.46 1.40 2b1iA1 LYS 525 HG3 -0.14 -0.13 -0.12 -0.04 1.46 1.03 2b1iA1 LYS 525 HD2 -0.10 -0.11 -0.26 -0.04 1.69 1.18 2b1iA1 LYS 525 HD3 -0.07 0.05 -0.07 -0.04 1.68 1.54 2b1iA1 LYS 525 HE2 -0.23 0.11 -0.02 -0.04 2.99 2.81 2b1iA1 LYS 525 HE3 -0.30 -0.08 -0.05 -0.04 2.99 2.52 2b1iA1 LYS 526 H 0.05 0.76 0.00 -0.55 8.42 8.68 2b1iA1 LYS 526 HA 0.08 0.05 0.34 -0.75 4.32 4.04 2b1iA1 LYS 526 HB2 0.04 0.01 0.16 -0.04 1.87 2.04 2b1iA1 LYS 526 HB3 0.04 -0.02 -0.00 -0.04 1.79 1.77 2b1iA1 LYS 526 HG2 0.03 0.01 0.04 -0.04 1.46 1.50 2b1iA1 LYS 526 HG3 0.03 0.09 0.05 -0.04 1.46 1.59 2b1iA1 LYS 526 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 2b1iA1 LYS 526 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2b1iA1 LYS 526 HE2 0.01 -0.06 -0.16 -0.04 2.99 2.73 2b1iA1 LYS 526 HE3 0.02 -0.03 -0.18 -0.04 2.99 2.76 2b1iA1 GLN 527 H 0.11 0.39 -0.25 -0.55 8.47 8.18 2b1iA1 GLN 527 HA 0.09 0.03 0.41 -0.75 4.36 4.14 2b1iA1 GLN 527 HB2 0.09 0.04 0.15 -0.04 2.15 2.39 2b1iA1 GLN 527 HB3 0.16 0.02 0.17 -0.04 2.02 2.33 2b1iA1 GLN 527 HG2 0.13 0.03 -0.10 -0.04 2.40 2.41 2b1iA1 GLN 527 HG3 0.07 -0.02 0.04 -0.04 2.39 2.44 2b1iA1 GLN 527 HE21 0.09 -0.05 -0.02 -0.04 6.97 6.95 2b1iA1 GLN 527 HE22 0.13 0.04 -0.05 -0.04 7.69 7.77 2b1iA1 TRP 528 H 0.35 0.62 -0.04 -0.55 7.97 8.35 2b1iA1 TRP 528 HA 0.11 -0.00 0.48 -0.75 4.62 4.45 2b1iA1 TRP 528 HB2 0.20 -0.07 0.16 -0.04 3.23 3.48 2b1iA1 TRP 528 HB3 0.08 0.12 0.21 -0.04 3.23 3.60 2b1iA1 TRP 528 HD1 -0.26 0.03 -0.19 -0.04 7.22 6.76 2b1iA1 TRP 528 HE1 -1.67 0.49 -0.31 -0.04 10.20 8.67 2b1iA1 TRP 528 HE3 -0.14 -0.03 0.05 -0.04 7.59 7.43 2b1iA1 TRP 528 HZ2 -1.24 0.05 -0.28 -0.04 7.44 5.93 2b1iA1 TRP 528 HZ3 -0.20 -0.05 0.03 -0.04 7.13 6.87 2b1iA1 TRP 528 HH2 -0.28 -0.01 -0.02 -0.04 7.19 6.84 2b1iA1 ILE 529 H 0.29 0.53 -0.08 -0.55 8.25 8.44 2b1iA1 ILE 529 HA 0.49 0.00 0.36 -0.75 4.18 4.28 2b1iA1 ILE 529 HB 0.16 0.05 0.16 -0.04 1.89 2.22 2b1iA1 ILE 529 HG12 0.34 -0.01 0.10 -0.04 1.49 1.88 2b1iA1 ILE 529 HG13 0.36 -0.02 0.10 -0.04 1.21 1.61 2b1iA1 ILE 529 HG23 0.09 -0.01 0.02 -0.04 0.93 0.99 2b1iA1 ILE 529 HD13 0.13 -0.03 -0.08 -0.04 0.88 0.85 2b1iA1 ALA 530 H 0.09 0.35 -0.29 -0.55 8.40 8.00 2b1iA1 ALA 530 HA -0.02 0.09 0.46 -0.75 4.34 4.12 2b1iA1 ALA 530 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 2b1iA1 LYS 531 H 0.00 0.45 -0.63 -0.55 8.42 7.70 2b1iA1 LYS 531 HA -0.08 0.03 0.57 -0.75 4.32 4.08 2b1iA1 LYS 531 HB2 -0.29 0.38 0.17 -0.04 1.87 2.09 2b1iA1 LYS 531 HB3 -0.14 -0.14 0.04 -0.04 1.79 1.51 2b1iA1 LYS 531 HG2 -0.04 -0.10 0.02 -0.04 1.46 1.30 2b1iA1 LYS 531 HG3 -0.02 0.17 0.02 -0.04 1.46 1.59 2b1iA1 LYS 531 HD2 -0.16 0.01 0.09 -0.04 1.69 1.59 2b1iA1 LYS 531 HD3 -0.24 -0.06 0.03 -0.04 1.68 1.36 2b1iA1 LYS 531 HE2 0.12 0.03 -0.05 -0.04 2.99 3.05 2b1iA1 LYS 531 HE3 0.29 -0.08 -0.02 -0.04 2.99 3.14 2b1iA1 LEU 532 H -0.32 0.37 -0.17 -0.55 8.37 7.70 2b1iA1 LEU 532 HA -0.88 -0.02 0.58 -0.75 4.35 3.28 2b1iA1 LEU 532 HB2 -2.35 -0.05 0.06 -0.04 1.64 -0.74 2b1iA1 LEU 532 HB3 -0.64 0.12 -0.03 -0.04 1.64 1.04 2b1iA1 LEU 532 HG -0.48 0.04 -0.14 -0.04 1.64 1.02 2b1iA1 LEU 532 HD13 -1.19 -0.04 0.02 -0.04 0.93 -0.32 2b1iA1 LEU 532 HD23 -0.34 0.01 -0.02 -0.04 0.89 0.50 2b1iA1 THR 533 H -0.34 0.17 0.22 -0.55 8.28 7.79 2b1iA1 THR 533 HA -0.18 0.23 0.91 -0.75 4.39 4.60 2b1iA1 THR 533 HB -0.11 -0.09 0.09 -0.04 4.32 4.17 2b1iA1 THR 533 HG23 -0.12 0.05 -0.22 -0.04 1.22 0.89 2b1iA1 ALA 534 H -0.17 0.21 0.19 -0.55 8.40 8.08 2b1iA1 ALA 534 HA -0.14 -0.03 0.39 -0.75 4.34 3.80 2b1iA1 ALA 534 HB3 0.10 0.00 -0.04 -0.04 1.41 1.42 2b1iA1 VAL 535 H -0.10 0.59 -0.22 -0.55 8.24 7.97 2b1iA1 VAL 535 HA -0.00 0.14 0.84 -0.75 4.13 4.35 2b1iA1 VAL 535 HB -0.02 -0.09 -0.46 -0.04 2.12 1.51 2b1iA1 VAL 535 HG13 0.09 0.01 -0.13 -0.04 0.97 0.90 2b1iA1 VAL 535 HG23 -0.13 0.06 -0.15 -0.04 0.95 0.69 2b1iA1 SER 536 H 0.03 0.83 0.44 -0.55 8.46 9.21 2b1iA1 SER 536 HA 0.13 0.27 1.10 -0.75 4.49 5.23 2b1iA1 SER 536 HB2 -0.02 -0.02 -0.08 -0.04 3.95 3.79 2b1iA1 SER 536 HB3 -0.03 0.01 -0.13 -0.04 3.93 3.74 2b1iA1 LEU 537 H 0.00 0.65 0.45 -0.55 8.37 8.93 2b1iA1 LEU 537 HA -0.15 0.38 1.21 -0.75 4.35 5.04 2b1iA1 LEU 537 HB2 -0.30 0.01 -0.11 -0.04 1.64 1.20 2b1iA1 LEU 537 HB3 -0.07 -0.07 0.09 -0.04 1.64 1.54 2b1iA1 LEU 537 HG -0.24 0.15 -0.04 -0.04 1.64 1.47 2b1iA1 LEU 537 HD13 -0.99 -0.03 -0.12 -0.04 0.93 -0.25 2b1iA1 LEU 537 HD23 0.19 -0.05 -0.24 -0.04 0.89 0.76 2b1iA1 SER 538 H -0.08 0.82 0.40 -0.55 8.46 9.06 2b1iA1 SER 538 HA 0.01 0.37 0.88 -0.75 4.49 4.99 2b1iA1 SER 538 HB2 0.02 -0.01 -0.13 -0.04 3.95 3.78 2b1iA1 SER 538 HB3 -0.00 0.05 -0.19 -0.04 3.93 3.74 2b1iA1 SER 539 H -0.06 0.50 0.33 -0.55 8.46 8.68 2b1iA1 SER 539 HA 0.00 0.20 1.13 -0.75 4.49 5.06 2b1iA1 SER 539 HB2 0.06 -0.07 0.00 -0.04 3.95 3.91 2b1iA1 SER 539 HB3 -0.42 0.01 0.13 -0.04 3.93 3.61 2b1iA1 ASP 540 H 0.02 0.52 0.32 -0.55 8.40 8.71 2b1iA1 ASP 540 HA -0.06 0.22 0.39 -0.75 4.63 4.43 2b1iA1 ASP 540 HB2 0.06 -0.15 -0.21 -0.04 2.71 2.37 2b1iA1 ASP 540 HB3 0.03 0.21 -0.02 -0.04 2.70 2.88 2b1iA1 ALA 541 H -0.11 0.16 -0.17 -0.55 8.40 7.73 2b1iA1 ALA 541 HA -0.34 0.13 0.61 -0.75 4.34 4.00 2b1iA1 ALA 541 HB3 -0.37 -0.02 -0.03 -0.04 1.41 0.96 2b1iA1 PHE 542 H -0.48 0.10 0.00 -0.55 8.34 7.40 2b1iA1 PHE 542 HA -0.38 0.18 0.27 -0.75 4.62 3.94 2b1iA1 PHE 542 HB2 -0.19 -0.09 -0.15 -0.04 3.15 2.67 2b1iA1 PHE 542 HB3 -0.23 0.22 -0.40 -0.04 3.06 2.61 2b1iA1 PHE 542 HD2 -0.11 0.10 -0.67 -0.04 7.28 6.56 2b1iA1 PHE 542 HE2 -0.08 0.00 -0.12 -0.04 7.38 7.14 2b1iA1 PHE 542 HZ -0.05 0.01 -0.06 -0.04 7.32 7.18 2b1iA1 PHE 543 H -0.09 0.20 0.06 -0.55 8.34 7.95 2b1iA1 PHE 543 HA 0.13 0.14 0.72 -0.75 4.62 4.86 2b1iA1 PHE 543 HB2 0.11 -0.02 0.04 -0.04 3.15 3.23 2b1iA1 PHE 543 HB3 0.09 0.01 -0.01 -0.04 3.06 3.11 2b1iA1 PHE 543 HD2 0.08 -0.03 -0.09 -0.04 7.28 7.20 2b1iA1 PHE 543 HE2 0.02 0.03 -0.14 -0.04 7.38 7.24 2b1iA1 PHE 543 HZ -0.04 0.08 -0.18 -0.04 7.32 7.14 2b1iA1 PRO 544 HA -0.08 0.03 0.46 -0.51 4.44 4.34 2b1iA1 PRO 544 HB2 -0.59 0.02 -0.01 -0.04 2.28 1.67 2b1iA1 PRO 544 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 2b1iA1 PRO 544 HG2 0.27 -0.05 0.08 -0.04 2.03 2.30 2b1iA1 PRO 544 HG3 0.17 0.05 0.10 -0.04 2.03 2.31 2b1iA1 PRO 544 HD2 0.30 0.01 0.23 -0.04 3.68 4.18 2b1iA1 PRO 544 HD3 0.23 0.43 0.28 -0.04 3.65 4.56 2b1iA1 PHE 545 H 0.19 0.20 -0.22 -0.55 8.34 7.96 2b1iA1 PHE 545 HA 0.06 0.21 0.76 -0.75 4.62 4.89 2b1iA1 PHE 545 HB2 0.05 -0.06 -0.06 -0.04 3.15 3.04 2b1iA1 PHE 545 HB3 0.03 -0.05 0.02 -0.04 3.06 3.02 2b1iA1 PHE 545 HD2 0.05 -0.06 -0.02 -0.04 7.28 7.21 2b1iA1 PHE 545 HE2 0.05 0.02 -0.01 -0.04 7.38 7.40 2b1iA1 PHE 545 HZ 0.05 0.04 -0.01 -0.04 7.32 7.35 2b1iA1 ARG 546 H 0.19 0.24 0.08 -0.55 8.46 8.43 2b1iA1 ARG 546 HA 0.03 0.11 0.32 -0.75 4.34 4.05 2b1iA1 ARG 546 HB2 0.01 0.07 0.07 -0.04 1.90 2.01 2b1iA1 ARG 546 HB3 0.05 0.08 -0.04 -0.04 1.80 1.85 2b1iA1 ARG 546 HG2 0.08 -0.03 0.06 -0.04 1.67 1.74 2b1iA1 ARG 546 HG3 0.04 -0.01 -0.05 -0.04 1.67 1.60 2b1iA1 ARG 546 HD2 0.03 0.05 -0.01 -0.04 3.22 3.26 2b1iA1 ARG 546 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 2b1iA1 ASP 547 H 0.09 0.07 -0.34 -0.55 8.40 7.68 2b1iA1 ASP 547 HA -0.02 0.11 0.26 -0.75 4.63 4.23 2b1iA1 ASP 547 HB2 -0.03 0.09 0.01 -0.04 2.71 2.74 2b1iA1 ASP 547 HB3 -0.02 0.05 0.04 -0.04 2.70 2.73 2b1iA1 ASN 548 H -0.05 0.27 -0.47 -0.55 8.53 7.73 2b1iA1 ASN 548 HA -0.14 0.08 0.43 -0.75 4.76 4.37 2b1iA1 ASN 548 HB2 -0.55 0.08 0.05 -0.04 2.88 2.41 2b1iA1 ASN 548 HB3 -1.08 0.09 -0.10 -0.04 2.79 1.66 2b1iA1 ASN 548 HD21 0.21 -0.12 -0.01 -0.04 7.03 7.07 2b1iA1 ASN 548 HD22 0.13 0.32 0.08 -0.04 7.74 8.23 2b1iA1 VAL 549 H -0.21 0.29 -0.09 -0.55 8.24 7.67 2b1iA1 VAL 549 HA -0.23 0.09 0.38 -0.75 4.13 3.63 2b1iA1 VAL 549 HB -0.08 0.07 0.14 -0.04 2.12 2.20 2b1iA1 VAL 549 HG13 -0.06 0.02 -0.26 -0.04 0.97 0.63 2b1iA1 VAL 549 HG23 -0.13 0.00 -0.04 -0.04 0.95 0.75 2b1iA1 ASP 550 H -0.07 0.39 -0.14 -0.55 8.40 8.03 2b1iA1 ASP 550 HA -0.04 0.11 0.31 -0.75 4.63 4.25 2b1iA1 ASP 550 HB2 -0.03 -0.01 0.04 -0.04 2.71 2.67 2b1iA1 ASP 550 HB3 -0.03 0.04 -0.02 -0.04 2.70 2.65 2b1iA1 ARG 551 H -0.06 0.37 -0.31 -0.55 8.46 7.91 2b1iA1 ARG 551 HA -0.01 0.06 0.36 -0.75 4.34 3.99 2b1iA1 ARG 551 HB2 -0.02 -0.04 0.04 -0.04 1.90 1.84 2b1iA1 ARG 551 HB3 -0.02 0.03 0.06 -0.04 1.80 1.83 2b1iA1 ARG 551 HG2 0.04 -0.10 -0.30 -0.04 1.67 1.27 2b1iA1 ARG 551 HG3 0.08 0.08 -0.41 -0.04 1.67 1.39 2b1iA1 ARG 551 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 2b1iA1 ARG 551 HD3 0.00 -0.07 -0.04 -0.04 3.22 3.07 2b1iA1 ALA 552 H -0.05 0.47 -0.20 -0.55 8.40 8.07 2b1iA1 ALA 552 HA 0.27 0.05 0.37 -0.75 4.34 4.27 2b1iA1 ALA 552 HB3 -0.06 -0.00 0.02 -0.04 1.41 1.32 2b1iA1 LYS 553 H -0.04 0.73 -0.14 -0.55 8.42 8.41 2b1iA1 LYS 553 HA -0.05 0.14 0.38 -0.75 4.32 4.03 2b1iA1 LYS 553 HB2 -0.05 0.01 0.09 -0.04 1.87 1.87 2b1iA1 LYS 553 HB3 -0.04 0.09 0.10 -0.04 1.79 1.90 2b1iA1 LYS 553 HG2 -0.05 -0.08 0.02 -0.04 1.46 1.31 2b1iA1 LYS 553 HG3 -0.05 -0.01 -0.10 -0.04 1.46 1.26 2b1iA1 LYS 553 HD2 -0.08 -0.02 0.12 -0.04 1.69 1.67 2b1iA1 LYS 553 HD3 -0.08 -0.01 0.05 -0.04 1.68 1.60 2b1iA1 LYS 553 HE2 -0.09 0.08 0.08 -0.04 2.99 3.02 2b1iA1 LYS 553 HE3 -0.06 -0.02 0.13 -0.04 2.99 2.99 2b1iA1 ARG 554 H -0.01 0.29 -0.54 -0.55 8.46 7.65 2b1iA1 ARG 554 HA -0.02 0.04 0.31 -0.75 4.34 3.92 2b1iA1 ARG 554 HB2 -0.00 0.16 0.11 -0.04 1.90 2.12 2b1iA1 ARG 554 HB3 0.00 -0.04 0.04 -0.04 1.80 1.76 2b1iA1 ARG 554 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 2b1iA1 ARG 554 HG3 -0.01 0.07 0.02 -0.04 1.67 1.70 2b1iA1 ARG 554 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.16 2b1iA1 ARG 554 HD3 -0.00 -0.07 -0.02 -0.04 3.22 3.09 2b1iA1 ILE 555 H -0.00 0.44 -0.44 -0.55 8.25 7.70 2b1iA1 ILE 555 HA -0.05 0.26 0.76 -0.75 4.18 4.40 2b1iA1 ILE 555 HB -0.07 -0.02 -0.03 -0.04 1.89 1.74 2b1iA1 ILE 555 HG12 -0.11 -0.06 -0.09 -0.04 1.49 1.19 2b1iA1 ILE 555 HG13 -0.10 -0.05 0.09 -0.04 1.21 1.11 2b1iA1 ILE 555 HG23 -0.14 -0.01 -0.00 -0.04 0.93 0.74 2b1iA1 ILE 555 HD13 0.05 0.03 0.03 -0.04 0.88 0.95 2b1iA1 GLY 556 H -0.06 0.50 -0.16 -0.55 8.43 8.17 2b1iA1 GLY 556 HA2 -0.12 0.10 0.28 -0.51 4.01 3.75 2b1iA1 GLY 556 HA3 -0.18 0.17 -0.13 -0.51 4.01 3.36 2b1iA1 VAL 557 H -0.02 0.32 -0.25 -0.55 8.24 7.74 2b1iA1 VAL 557 HA -0.05 0.09 0.42 -0.75 4.13 3.83 2b1iA1 VAL 557 HB -0.01 -0.10 -0.44 -0.04 2.12 1.53 2b1iA1 VAL 557 HG13 -0.06 -0.00 -0.40 -0.04 0.97 0.46 2b1iA1 VAL 557 HG23 0.13 0.01 -0.22 -0.04 0.95 0.82 2b1iA1 GLN 558 H -0.27 0.55 0.39 -0.55 8.47 8.60 2b1iA1 GLN 558 HA -0.34 0.22 0.87 -0.75 4.36 4.36 2b1iA1 GLN 558 HB2 -0.47 -0.06 0.09 -0.04 2.15 1.66 2b1iA1 GLN 558 HB3 -1.56 -0.03 0.08 -0.04 2.02 0.47 2b1iA1 GLN 558 HG2 -0.85 -0.09 0.15 -0.04 2.40 1.57 2b1iA1 GLN 558 HG3 -0.38 0.20 0.18 -0.04 2.39 2.34 2b1iA1 GLN 558 HE21 -0.04 -0.08 0.04 -0.04 6.97 6.85 2b1iA1 GLN 558 HE22 -0.15 0.04 0.08 -0.04 7.69 7.62 2b1iA1 PHE 559 H -0.18 0.40 0.30 -0.55 8.34 8.31 2b1iA1 PHE 559 HA -0.06 0.38 1.08 -0.75 4.62 5.27 2b1iA1 PHE 559 HB2 -0.11 -0.09 0.14 -0.04 3.15 3.05 2b1iA1 PHE 559 HB3 -0.13 0.05 0.04 -0.04 3.06 2.98 2b1iA1 PHE 559 HD2 -0.08 0.12 -0.13 -0.04 7.28 7.15 2b1iA1 PHE 559 HE2 -0.06 0.10 -0.06 -0.04 7.38 7.32 2b1iA1 PHE 559 HZ -0.05 -0.05 -0.02 -0.04 7.32 7.16 2b1iA1 ILE 560 H 0.06 0.80 0.35 -0.55 8.25 8.91 2b1iA1 ILE 560 HA 0.05 0.23 1.12 -0.75 4.18 4.82 2b1iA1 ILE 560 HB 0.09 -0.07 0.01 -0.04 1.89 1.87 2b1iA1 ILE 560 HG12 0.02 0.05 -0.18 -0.04 1.49 1.34 2b1iA1 ILE 560 HG13 -0.01 -0.01 -0.51 -0.04 1.21 0.64 2b1iA1 ILE 560 HG23 0.32 -0.02 -0.26 -0.04 0.93 0.92 2b1iA1 ILE 560 HD13 0.00 -0.02 -0.18 -0.04 0.88 0.64 2b1iA1 VAL 561 H 0.05 0.81 0.39 -0.55 8.24 8.93 2b1iA1 VAL 561 HA 0.10 0.28 0.88 -0.75 4.13 4.64 2b1iA1 VAL 561 HB 0.14 -0.02 0.01 -0.04 2.12 2.20 2b1iA1 VAL 561 HG13 0.13 0.03 0.07 -0.04 0.97 1.15 2b1iA1 VAL 561 HG23 0.24 -0.01 -0.12 -0.04 0.95 1.01 2b1iA1 ALA 562 H 0.10 0.71 0.31 -0.55 8.40 8.98 2b1iA1 ALA 562 HA -0.10 0.25 0.44 -0.75 4.34 4.18 2b1iA1 ALA 562 HB3 -0.32 0.00 -0.08 -0.04 1.41 0.96 2b1iA1 PRO 563 HA -0.08 0.19 0.63 -0.51 4.44 4.67 2b1iA1 PRO 563 HB2 -0.06 -0.13 -0.07 -0.04 2.28 1.97 2b1iA1 PRO 563 HB3 -0.09 0.03 -0.08 -0.04 2.02 1.84 2b1iA1 PRO 563 HG2 -0.22 -0.01 -0.13 -0.04 2.03 1.63 2b1iA1 PRO 563 HG3 -0.14 0.20 -0.44 -0.04 2.03 1.61 2b1iA1 PRO 563 HD2 -0.20 0.01 -0.36 -0.04 3.68 3.08 2b1iA1 PRO 563 HD3 -0.13 0.37 -0.03 -0.04 3.65 3.82 2b1iA1 SER 564 H -0.18 0.61 0.30 -0.55 8.46 8.64 2b1iA1 SER 564 HA -0.97 0.02 0.65 -0.75 4.49 3.44 2b1iA1 SER 564 HB2 -0.24 -0.08 0.10 -0.04 3.95 3.69 2b1iA1 SER 564 HB3 -0.34 0.03 0.10 -0.04 3.93 3.68 2b1iA1 GLY 565 H -0.35 0.07 0.16 -0.55 8.43 7.76 2b1iA1 GLY 565 HA2 -0.21 0.04 0.21 -0.51 4.01 3.54 2b1iA1 GLY 565 HA3 -0.13 0.25 0.74 -0.51 4.01 4.35 2b1iA1 SER 566 H -0.71 0.02 0.04 -0.55 8.46 7.27 2b1iA1 SER 566 HA -1.15 0.21 0.72 -0.75 4.49 3.52 2b1iA1 SER 566 HB2 -0.96 0.11 -0.18 -0.04 3.95 2.88 2b1iA1 SER 566 HB3 -0.41 -0.03 -0.02 -0.04 3.93 3.44 2b1iA1 ALA 567 H -0.28 0.23 0.18 -0.55 8.40 7.98 2b1iA1 ALA 567 HA -0.13 0.14 0.51 -0.75 4.34 4.10 2b1iA1 ALA 567 HB3 -0.09 0.03 0.13 -0.04 1.41 1.44 2b1iA1 ALA 568 H -0.24 0.09 -0.27 -0.55 8.40 7.44 2b1iA1 ALA 568 HA -0.04 0.17 0.57 -0.75 4.34 4.28 2b1iA1 ALA 568 HB3 -0.11 0.02 0.08 -0.04 1.41 1.36 2b1iA1 ASP 569 H -0.13 0.50 -0.58 -0.55 8.40 7.64 2b1iA1 ASP 569 HA 0.04 0.04 0.25 -0.75 4.63 4.21 2b1iA1 ASP 569 HB2 -0.07 0.12 0.11 -0.04 2.71 2.83 2b1iA1 ASP 569 HB3 0.05 0.06 -0.02 -0.04 2.70 2.75 2b1iA1 GLU 570 H -0.01 0.21 -0.20 -0.55 8.60 8.06 2b1iA1 GLU 570 HA 0.02 0.13 0.43 -0.75 4.29 4.11 2b1iA1 GLU 570 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 2b1iA1 GLU 570 HB3 0.01 0.04 0.00 -0.04 1.99 2.00 2b1iA1 GLU 570 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.31 2b1iA1 GLU 570 HG3 -0.00 0.06 0.02 -0.04 2.34 2.38 2b1iA1 VAL 571 H 0.02 0.23 -0.21 -0.55 8.24 7.72 2b1iA1 VAL 571 HA 0.02 0.09 0.49 -0.75 4.13 3.98 2b1iA1 VAL 571 HB 0.04 0.14 0.17 -0.04 2.12 2.43 2b1iA1 VAL 571 HG13 0.06 -0.02 -0.06 -0.04 0.97 0.91 2b1iA1 VAL 571 HG23 0.03 0.01 0.04 -0.04 0.95 0.99 2b1iA1 VAL 572 H 0.05 0.49 -0.19 -0.55 8.24 8.05 2b1iA1 VAL 572 HA 0.05 -0.04 0.36 -0.75 4.13 3.75 2b1iA1 VAL 572 HB 0.14 0.14 0.03 -0.04 2.12 2.39 2b1iA1 VAL 572 HG13 0.23 -0.01 -0.16 -0.04 0.97 0.99 2b1iA1 VAL 572 HG23 0.11 0.07 -0.32 -0.04 0.95 0.77 2b1iA1 ILE 573 H 0.04 0.53 -0.12 -0.55 8.25 8.15 2b1iA1 ILE 573 HA -0.05 0.04 0.38 -0.75 4.18 3.81 2b1iA1 ILE 573 HB 0.01 0.03 0.20 -0.04 1.89 2.08 2b1iA1 ILE 573 HG12 -0.15 -0.03 -0.06 -0.04 1.49 1.21 2b1iA1 ILE 573 HG13 0.02 0.08 0.07 -0.04 1.21 1.33 2b1iA1 ILE 573 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.69 2b1iA1 ILE 573 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.77 2b1iA1 GLU 574 H 0.01 0.66 -0.09 -0.55 8.60 8.64 2b1iA1 GLU 574 HA -0.01 0.02 0.46 -0.75 4.29 4.01 2b1iA1 GLU 574 HB2 0.00 0.11 0.18 -0.04 2.09 2.34 2b1iA1 GLU 574 HB3 0.01 0.01 0.14 -0.04 1.99 2.11 2b1iA1 GLU 574 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 2b1iA1 GLU 574 HG3 -0.00 -0.00 -0.06 -0.04 2.34 2.23 2b1iA1 ALA 575 H 0.01 0.59 -0.23 -0.55 8.40 8.22 2b1iA1 ALA 575 HA -0.01 0.01 0.45 -0.75 4.34 4.03 2b1iA1 ALA 575 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 2b1iA1 CYS 576 H -0.01 0.61 -0.14 -0.55 8.50 8.41 2b1iA1 CYS 576 HA -0.04 0.01 0.44 -0.75 4.58 4.24 2b1iA1 CYS 576 HB2 -0.03 0.07 0.16 -0.04 2.97 3.13 2b1iA1 CYS 576 HB3 -0.04 0.11 -0.04 -0.04 2.97 2.96 2b1iA1 ASN 577 H -0.02 0.60 -0.06 -0.55 8.53 8.50 2b1iA1 ASN 577 HA -0.03 -0.04 0.53 -0.75 4.76 4.46 2b1iA1 ASN 577 HB2 -0.01 0.10 0.28 -0.04 2.88 3.20 2b1iA1 ASN 577 HB3 -0.02 -0.03 0.05 -0.04 2.79 2.76 2b1iA1 ASN 577 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 2b1iA1 ASN 577 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 2b1iA1 GLU 578 H -0.02 0.59 -0.07 -0.55 8.60 8.55 2b1iA1 GLU 578 HA -0.02 0.04 0.38 -0.75 4.29 3.93 2b1iA1 GLU 578 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 2b1iA1 GLU 578 HB3 -0.01 -0.05 0.10 -0.04 1.99 1.99 2b1iA1 GLU 578 HG2 -0.02 0.17 0.26 -0.04 2.34 2.71 2b1iA1 GLU 578 HG3 -0.02 0.02 -0.10 -0.04 2.34 2.20 2b1iA1 LEU 579 H -0.03 0.39 -0.24 -0.55 8.37 7.93 2b1iA1 LEU 579 HA -0.04 0.13 0.74 -0.75 4.35 4.43 2b1iA1 LEU 579 HB2 -0.05 -0.02 0.06 -0.04 1.64 1.59 2b1iA1 LEU 579 HB3 -0.06 0.02 0.13 -0.04 1.64 1.69 2b1iA1 LEU 579 HG -0.03 0.09 0.01 -0.04 1.64 1.67 2b1iA1 LEU 579 HD13 -0.04 -0.04 -0.18 -0.04 0.93 0.63 2b1iA1 LEU 579 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 2b1iA1 GLY 580 H -0.04 0.29 -0.45 -0.55 8.43 7.68 2b1iA1 GLY 580 HA2 -0.05 -0.03 0.31 -0.51 4.01 3.72 2b1iA1 GLY 580 HA3 -0.07 0.02 0.46 -0.51 4.01 3.91 2b1iA1 ILE 581 H -0.07 0.39 -0.06 -0.55 8.25 7.96 2b1iA1 ILE 581 HA -0.18 0.23 0.70 -0.75 4.18 4.18 2b1iA1 ILE 581 HB -0.07 -0.15 0.05 -0.04 1.89 1.68 2b1iA1 ILE 581 HG12 -0.14 0.13 -0.16 -0.04 1.49 1.28 2b1iA1 ILE 581 HG13 -0.11 0.10 -0.20 -0.04 1.21 0.96 2b1iA1 ILE 581 HG23 -0.07 -0.05 -0.53 -0.04 0.93 0.24 2b1iA1 ILE 581 HD13 -0.07 -0.05 -0.12 -0.04 0.88 0.59 2b1iA1 THR 582 H -0.15 0.86 0.40 -0.55 8.28 8.85 2b1iA1 THR 582 HA -0.00 0.11 0.81 -0.75 4.39 4.55 2b1iA1 THR 582 HB 0.27 -0.03 0.24 -0.04 4.32 4.75 2b1iA1 THR 582 HG23 0.08 0.03 -0.25 -0.04 1.22 1.04 2b1iA1 LEU 583 H -0.02 0.14 0.15 -0.55 8.37 8.10 2b1iA1 LEU 583 HA 0.01 0.24 0.90 -0.75 4.35 4.74 2b1iA1 LEU 583 HB2 -0.04 0.02 -0.12 -0.04 1.64 1.45 2b1iA1 LEU 583 HB3 -0.10 -0.10 0.09 -0.04 1.64 1.48 2b1iA1 LEU 583 HG -0.39 -0.01 -0.44 -0.04 1.64 0.76 2b1iA1 LEU 583 HD13 0.07 0.03 -0.18 -0.04 0.93 0.81 2b1iA1 LEU 583 HD23 -0.26 -0.02 -0.19 -0.04 0.89 0.37 2b1iA1 ILE 584 H 0.04 0.91 0.40 -0.55 8.25 9.06 2b1iA1 ILE 584 HA 0.04 0.26 0.95 -0.75 4.18 4.67 2b1iA1 ILE 584 HB 0.15 -0.03 0.23 -0.04 1.89 2.21 2b1iA1 ILE 584 HG12 0.15 0.07 -0.19 -0.04 1.49 1.48 2b1iA1 ILE 584 HG13 0.06 -0.06 -0.37 -0.04 1.21 0.80 2b1iA1 ILE 584 HG23 0.21 -0.04 -0.24 -0.04 0.93 0.82 2b1iA1 ILE 584 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.69 2b1iA1 HIS 585 H 0.09 0.54 0.24 -0.55 8.41 8.74 2b1iA1 HIS 585 HA 0.00 0.40 1.02 -0.75 4.63 5.30 2b1iA1 HIS 585 HB2 0.00 0.02 0.13 -0.04 3.26 3.38 2b1iA1 HIS 585 HB3 -0.01 -0.05 0.03 -0.04 3.20 3.13 2b1iA1 HIS 585 HD2 -0.01 0.27 -0.16 -0.04 6.97 7.03 2b1iA1 HIS 585 HE1 -0.01 -0.07 0.01 -0.04 7.75 7.64 2b1iA1 THR 586 H 0.06 0.55 0.21 -0.55 8.28 8.55 2b1iA1 THR 586 HA 0.00 0.25 0.92 -0.75 4.39 4.81 2b1iA1 THR 586 HB -0.05 -0.02 0.11 -0.04 4.32 4.32 2b1iA1 THR 586 HG23 0.02 0.10 -0.14 -0.04 1.22 1.15 2b1iA1 ASN 587 H -0.05 0.23 0.07 -0.55 8.53 8.24 2b1iA1 ASN 587 HA -0.06 0.14 0.72 -0.75 4.76 4.81 2b1iA1 ASN 587 HB2 -0.05 0.04 0.13 -0.04 2.88 2.96 2b1iA1 ASN 587 HB3 -0.05 0.01 0.21 -0.04 2.79 2.92 2b1iA1 ASN 587 HD21 -0.02 0.03 -0.05 -0.04 7.03 6.94 2b1iA1 ASN 587 HD22 -0.03 0.02 0.01 -0.04 7.74 7.70 2b1iA1 LEU 588 H -0.07 0.10 -0.31 -0.55 8.37 7.54 2b1iA1 LEU 588 HA -0.09 0.22 0.99 -0.75 4.35 4.72 2b1iA1 LEU 588 HB2 -0.08 -0.04 -0.12 -0.04 1.64 1.36 2b1iA1 LEU 588 HB3 -0.08 -0.03 0.06 -0.04 1.64 1.54 2b1iA1 LEU 588 HG -0.09 0.08 -0.27 -0.04 1.64 1.32 2b1iA1 LEU 588 HD13 -0.08 0.01 -0.05 -0.04 0.93 0.77 2b1iA1 LEU 588 HD23 -0.09 -0.00 -0.16 -0.04 0.89 0.60 2b1iA1 ARG 589 H -0.14 0.14 0.04 -0.55 8.46 7.94 2b1iA1 ARG 589 HA -0.26 0.22 0.69 -0.75 4.34 4.23 2b1iA1 ARG 589 HB2 -0.27 -0.05 0.13 -0.04 1.90 1.67 2b1iA1 ARG 589 HB3 -0.29 -0.01 0.12 -0.04 1.80 1.58 2b1iA1 ARG 589 HG2 -1.04 -0.08 0.08 -0.04 1.67 0.58 2b1iA1 ARG 589 HG3 -0.64 0.04 0.26 -0.04 1.67 1.29 2b1iA1 ARG 589 HD2 -0.99 -0.06 0.03 -0.04 3.22 2.16 2b1iA1 ARG 589 HD3 -0.41 -0.01 0.04 -0.04 3.22 2.81 2b1iA1 LEU 590 H -0.22 0.67 0.31 -0.55 8.37 8.59 2b1iA1 LEU 590 HA -0.09 0.23 0.93 -0.75 4.35 4.67 2b1iA1 LEU 590 HB2 -0.06 -0.09 0.05 -0.04 1.64 1.49 2b1iA1 LEU 590 HB3 -0.09 0.07 0.03 -0.04 1.64 1.61 2b1iA1 LEU 590 HG -0.10 0.14 -0.41 -0.04 1.64 1.23 2b1iA1 LEU 590 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.71 2b1iA1 LEU 590 HD23 -0.11 0.03 -0.12 -0.04 0.89 0.65 2b1iA1 PHE 591 H -0.14 -0.00 -0.18 -0.55 8.34 7.47 2b1iA1 PHE 591 HA -0.09 0.03 0.56 -0.75 4.62 4.36 2b1iA1 PHE 591 HB2 -0.01 -0.01 0.02 -0.04 3.15 3.11 2b1iA1 PHE 591 HB3 -0.02 0.00 -0.03 -0.04 3.06 2.97 2b1iA1 PHE 591 HD2 -0.03 0.05 -0.06 -0.04 7.28 7.20 2b1iA1 PHE 591 HE2 -0.07 -0.05 -0.08 -0.04 7.38 7.14 2b1iA1 PHE 591 HZ -0.12 -0.05 -0.05 -0.04 7.32 7.06 2b1iA1 HIS 592 H -0.14 0.16 0.19 -0.55 8.41 8.07 2b1iA1 HIS 592 HA -0.03 0.02 0.64 -0.75 4.63 4.50 2b1iA1 HIS 592 HB2 -0.08 0.33 -0.13 -0.04 3.26 3.35 2b1iA1 HIS 592 HB3 -0.08 0.31 -0.03 -0.04 3.20 3.35 2b1iA1 HIS 592 HD2 0.09 -0.05 -0.70 -0.04 6.97 6.27 2b1iA1 HIS 592 HE1 0.16 -0.07 -0.01 -0.04 7.75 7.79 2b1iA1 HIS 593 H -0.16 0.15 -0.01 -0.55 8.41 7.84 2b1iA1 HIS 593 HA -0.16 0.18 0.40 -0.75 4.63 4.30 2b1iA1 HIS 593 HB2 -0.05 -0.01 -0.06 -0.04 3.26 3.10 2b1iA1 HIS 593 HB3 -0.06 0.01 0.04 -0.04 3.20 3.15 2b1iA1 HIS 593 HD2 -0.08 -0.04 -0.18 -0.04 6.97 6.63 2b1iA1 HIS 593 HE1 -0.11 0.38 0.03 -0.04 7.75 8.00