============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 2 0.900 42.989 31.049 5.010 -99.200 -91.000 HIS 11 0.900 38.167 28.611 29.510 -99.200 -91.000 HIS 29 0.900 41.131 20.614 4.005 -99.200 -91.000 TYR 33 0.840 39.648 28.902 16.690 -99.200 -91.000 PHE 39 1.000 39.898 31.467 25.983 -99.200 -91.000 TYR 53 0.840 38.069 38.623 19.655 -99.200 -91.000 PHE 66 1.000 23.530 38.465 30.861 -99.200 -91.000 HIS 76 0.900 19.880 42.460 24.897 -99.200 -91.000 TYR 78 0.840 25.530 38.858 20.447 -99.200 -91.000 TYR 103 0.840 28.466 32.112 10.872 -99.200 -91.000 PHE 106 1.000 29.350 36.513 21.924 -99.200 -91.000 PHE 108 1.000 23.723 35.910 14.693 -99.200 -91.000 TRP 118 1.040 36.788 38.427 2.828 -99.200 -91.000 TRP6 118 1.020 37.162 37.363 4.903 -99.200 -91.000 PHE 129 1.000 19.591 21.972 23.894 -99.200 -91.000 HIS 134 0.900 9.110 23.050 16.431 -99.200 -91.000 TYR 135 0.840 15.096 25.446 20.976 -99.200 -91.000 PHE 137 1.000 20.779 27.693 23.566 -99.200 -91.000 PHE 155 1.000 21.369 44.127 19.331 -99.200 -91.000 HIS 166 0.900 30.836 45.743 7.119 -99.200 -91.000 TRP 176 1.040 18.381 38.151 16.186 -99.200 -91.000 TRP6 176 1.020 20.201 39.193 17.258 -99.200 -91.000 HIS 178 0.900 21.632 33.449 6.755 -99.200 -91.000 PHE 186 1.000 31.404 21.395 17.814 -99.200 -91.000 PHE 191 1.000 21.133 16.783 25.972 -99.200 -91.000 PHE 198 1.000 17.293 21.557 14.865 -99.200 -91.000 PHE 202 1.000 20.212 23.173 11.309 -99.200 -91.000 PHE 204 1.000 21.656 18.084 15.275 -99.200 -91.000 PHE 209 1.000 35.846 13.804 24.968 -99.200 -91.000 PHE 214 1.000 43.618 23.262 26.600 -99.200 -91.000 TRP 218 1.040 41.406 14.040 39.103 -99.200 -91.000 TRP6 218 1.020 40.319 11.983 38.724 -99.200 -91.000 PHE 236 1.000 25.808 33.703 34.256 -99.200 -91.000 PHE 242 1.000 27.210 23.991 44.034 -99.200 -91.000 PHE 243 1.000 32.200 25.530 43.446 -99.200 -91.000 PHE 250 1.000 28.638 14.843 47.980 -99.200 -91.000 TRP 255 1.040 28.923 9.576 47.623 -99.200 -91.000 TRP6 255 1.020 28.138 8.483 45.686 -99.200 -91.000 HIS 256 0.900 38.730 11.785 45.796 -99.200 -91.000 HIS 279 0.900 42.254 19.859 41.565 -99.200 -91.000 TRP 281 1.040 40.950 26.967 35.159 -99.200 -91.000 TRP6 281 1.020 39.024 27.163 33.804 -99.200 -91.000 HIS 284 0.900 34.508 20.118 34.110 -99.200 -91.000 HIS 297 0.900 27.503 25.138 34.545 -99.200 -91.000 TYR 306 0.840 33.081 9.904 24.402 -99.200 -91.000 TRP 307 1.040 34.168 9.587 29.374 -99.200 -91.000 TRP6 307 1.020 35.567 7.820 28.681 -99.200 -91.000 PHE 318 1.000 20.962 34.085 30.549 -99.200 -91.000 HIS 367 0.900 20.710 7.587 20.472 -99.200 -91.000 TYR 384 0.840 28.871 24.394 3.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iaaA1 ALA 2 HA 0.10 -0.03 0.19 -0.75 4.34 3.84 3iaaA1 ALA 2 HB3 0.10 -0.02 -0.03 -0.04 1.41 1.42 3iaaA1 HIS 3 H 0.12 0.10 0.14 -0.55 8.41 8.22 3iaaA1 HIS 3 HA 0.02 0.39 1.10 -0.75 4.63 5.38 3iaaA1 HIS 3 HB2 -0.02 0.02 0.06 -0.04 3.26 3.29 3iaaA1 HIS 3 HB3 -0.05 -0.09 0.29 -0.04 3.20 3.31 3iaaA1 HIS 3 HD2 0.00 0.17 -0.12 -0.04 6.97 6.97 3iaaA1 HIS 3 HE1 -0.11 0.08 -0.06 -0.04 7.75 7.62 3iaaA1 LEU 4 H 0.01 0.65 0.21 -0.55 8.37 8.69 3iaaA1 LEU 4 HA -0.11 0.17 0.88 -0.75 4.35 4.52 3iaaA1 LEU 4 HB2 -0.03 -0.05 -0.01 -0.04 1.64 1.50 3iaaA1 LEU 4 HB3 -0.06 -0.01 -0.08 -0.04 1.64 1.45 3iaaA1 LEU 4 HG 0.00 0.10 -0.19 -0.04 1.64 1.51 3iaaA1 LEU 4 HD13 -0.16 -0.01 -0.16 -0.04 0.93 0.57 3iaaA1 LEU 4 HD23 -0.07 -0.01 -0.36 -0.04 0.89 0.41 3iaaA1 LEU 5 H -0.13 0.64 0.39 -0.55 8.37 8.73 3iaaA1 LEU 5 HA -0.12 0.20 1.03 -0.75 4.35 4.71 3iaaA1 LEU 5 HB2 -0.13 0.04 0.04 -0.04 1.64 1.55 3iaaA1 LEU 5 HB3 0.00 0.07 0.23 -0.04 1.64 1.89 3iaaA1 LEU 5 HG 0.04 -0.08 -0.41 -0.04 1.64 1.14 3iaaA1 LEU 5 HD13 0.03 0.01 -0.19 -0.04 0.93 0.74 3iaaA1 LEU 5 HD23 0.32 0.00 -0.10 -0.04 0.89 1.07 3iaaA1 ILE 6 H -0.12 0.85 0.35 -0.55 8.25 8.79 3iaaA1 ILE 6 HA -0.15 0.34 1.11 -0.75 4.18 4.72 3iaaA1 ILE 6 HB -0.62 -0.00 0.20 -0.04 1.89 1.43 3iaaA1 ILE 6 HG12 -0.13 0.02 -0.10 -0.04 1.49 1.25 3iaaA1 ILE 6 HG13 -0.10 0.06 -0.24 -0.04 1.21 0.89 3iaaA1 ILE 6 HG23 -0.75 -0.04 -0.22 -0.04 0.93 -0.12 3iaaA1 ILE 6 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 3iaaA1 VAL 7 H -0.05 1.05 0.36 -0.55 8.24 9.05 3iaaA1 VAL 7 HA -0.09 0.04 0.82 -0.75 4.13 4.15 3iaaA1 VAL 7 HB 0.08 -0.08 0.18 -0.04 2.12 2.25 3iaaA1 VAL 7 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.71 3iaaA1 VAL 7 HG23 0.03 0.05 -0.14 -0.04 0.95 0.84 3iaaA1 ASN 8 H -0.11 0.35 0.29 -0.55 8.53 8.52 3iaaA1 ASN 8 HA -0.01 0.02 0.76 -0.75 4.76 4.77 3iaaA1 ASN 8 HB2 -0.18 0.03 -0.31 -0.04 2.88 2.38 3iaaA1 ASN 8 HB3 0.11 0.10 -0.06 -0.04 2.79 2.90 3iaaA1 ASN 8 HD21 0.04 0.37 -0.13 -0.04 7.03 7.27 3iaaA1 ASN 8 HD22 0.14 0.00 -0.08 -0.04 7.74 7.77 3iaaA1 VAL 9 H -0.06 0.13 0.15 -0.55 8.24 7.91 3iaaA1 VAL 9 HA -0.04 0.26 0.91 -0.75 4.13 4.51 3iaaA1 VAL 9 HB -0.24 -0.09 0.01 -0.04 2.12 1.76 3iaaA1 VAL 9 HG13 -0.13 0.03 -0.23 -0.04 0.97 0.60 3iaaA1 VAL 9 HG23 -0.57 -0.01 -0.15 -0.04 0.95 0.18 3iaaA1 ALA 10 H 0.17 0.11 0.06 -0.55 8.40 8.19 3iaaA1 ALA 10 HA -0.36 0.10 0.38 -0.75 4.34 3.71 3iaaA1 ALA 10 HB3 0.20 -0.02 0.14 -0.04 1.41 1.69 3iaaA1 SER 11 H -0.58 0.45 0.31 -0.55 8.46 8.10 3iaaA1 SER 11 HA -0.01 0.14 0.63 -0.75 4.49 4.50 3iaaA1 SER 11 HB2 -0.06 0.15 -0.12 -0.04 3.95 3.87 3iaaA1 SER 11 HB3 -0.13 0.03 -0.13 -0.04 3.93 3.66 3iaaA1 HIS 12 H 0.29 0.24 0.14 -0.55 8.41 8.54 3iaaA1 HIS 12 HA -0.00 0.09 0.37 -0.75 4.63 4.33 3iaaA1 HIS 12 HB2 0.18 -0.05 0.18 -0.04 3.26 3.53 3iaaA1 HIS 12 HB3 0.13 0.07 0.01 -0.04 3.20 3.37 3iaaA1 HIS 12 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.92 3iaaA1 HIS 12 HE1 -0.04 0.06 -0.00 -0.04 7.75 7.72 3iaaA1 GLY 13 H 0.15 0.07 -0.03 -0.55 8.43 8.08 3iaaA1 GLY 13 HA2 0.07 0.12 0.37 -0.51 4.01 4.06 3iaaA1 GLY 13 HA3 0.09 0.03 0.30 -0.51 4.01 3.91 3iaaA1 LEU 14 H -0.01 0.09 -0.46 -0.55 8.37 7.44 3iaaA1 LEU 14 HA 0.03 0.13 0.58 -0.75 4.35 4.34 3iaaA1 LEU 14 HB2 -0.05 0.02 0.09 -0.04 1.64 1.66 3iaaA1 LEU 14 HB3 0.00 0.02 0.04 -0.04 1.64 1.66 3iaaA1 LEU 14 HG 0.12 -0.02 0.06 -0.04 1.64 1.75 3iaaA1 LEU 14 HD13 0.12 0.01 -0.15 -0.04 0.93 0.87 3iaaA1 LEU 14 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.89 3iaaA1 ILE 15 H -0.10 0.30 -0.01 -0.55 8.25 7.89 3iaaA1 ILE 15 HA 0.02 0.17 0.73 -0.75 4.18 4.35 3iaaA1 ILE 15 HB -0.28 -0.02 0.10 -0.04 1.89 1.65 3iaaA1 ILE 15 HG12 -0.04 0.05 -0.06 -0.04 1.49 1.39 3iaaA1 ILE 15 HG13 -0.27 0.05 0.08 -0.04 1.21 1.03 3iaaA1 ILE 15 HG23 -0.18 -0.00 -0.14 -0.04 0.93 0.57 3iaaA1 ILE 15 HD13 -0.79 -0.02 -0.06 -0.04 0.88 -0.03 3iaaA1 LEU 16 H -0.03 0.57 0.16 -0.55 8.37 8.53 3iaaA1 LEU 16 HA 0.04 -0.03 0.38 -0.75 4.35 3.98 3iaaA1 LEU 16 HB2 0.02 0.10 0.11 -0.04 1.64 1.84 3iaaA1 LEU 16 HB3 0.04 -0.01 0.01 -0.04 1.64 1.65 3iaaA1 LEU 16 HG 0.13 0.08 0.11 -0.04 1.64 1.92 3iaaA1 LEU 16 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.93 3iaaA1 LEU 16 HD23 0.28 -0.02 -0.00 -0.04 0.89 1.11 3iaaA1 PRO 17 HA -0.27 0.23 0.49 -0.51 4.44 4.38 3iaaA1 PRO 17 HB2 -1.42 0.02 -0.10 -0.04 2.28 0.74 3iaaA1 PRO 17 HB3 -0.83 0.03 0.12 -0.04 2.02 1.30 3iaaA1 PRO 17 HG2 -0.20 0.08 0.10 -0.04 2.03 1.97 3iaaA1 PRO 17 HG3 -0.16 0.03 0.11 -0.04 2.03 1.97 3iaaA1 PRO 17 HD2 -0.15 0.09 -0.54 -0.04 3.68 3.05 3iaaA1 PRO 17 HD3 -0.07 0.03 0.02 -0.04 3.65 3.59 3iaaA1 THR 18 H -0.16 0.31 -0.59 -0.55 8.28 7.29 3iaaA1 THR 18 HA -0.04 0.07 0.39 -0.75 4.39 4.06 3iaaA1 THR 18 HB 0.13 0.19 0.09 -0.04 4.32 4.69 3iaaA1 THR 18 HG23 0.24 -0.02 -0.11 -0.04 1.22 1.28 3iaaA1 LEU 19 H -0.03 0.41 -0.19 -0.55 8.37 8.01 3iaaA1 LEU 19 HA 0.00 0.05 0.17 -0.75 4.35 3.81 3iaaA1 LEU 19 HB2 0.03 0.08 0.17 -0.04 1.64 1.88 3iaaA1 LEU 19 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 3iaaA1 LEU 19 HG -0.04 0.19 0.01 -0.04 1.64 1.76 3iaaA1 LEU 19 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.79 3iaaA1 LEU 19 HD23 -0.18 -0.00 -0.14 -0.04 0.89 0.52 3iaaA1 THR 20 H 0.01 0.26 -0.10 -0.55 8.28 7.90 3iaaA1 THR 20 HA 0.03 0.06 0.31 -0.75 4.39 4.03 3iaaA1 THR 20 HB -0.00 0.02 -0.03 -0.04 4.32 4.27 3iaaA1 THR 20 HG23 0.03 0.04 -0.23 -0.04 1.22 1.01 3iaaA1 VAL 21 H 0.03 0.20 -0.54 -0.55 8.24 7.39 3iaaA1 VAL 21 HA 0.05 0.02 0.48 -0.75 4.13 3.92 3iaaA1 VAL 21 HB 0.10 0.23 0.09 -0.04 2.12 2.50 3iaaA1 VAL 21 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.84 3iaaA1 VAL 21 HG23 0.19 0.00 -0.01 -0.04 0.95 1.09 3iaaA1 VAL 22 H 0.07 0.52 -0.04 -0.55 8.24 8.24 3iaaA1 VAL 22 HA 0.07 -0.01 0.36 -0.75 4.13 3.80 3iaaA1 VAL 22 HB 0.06 0.16 0.13 -0.04 2.12 2.43 3iaaA1 VAL 22 HG13 0.07 0.04 -0.40 -0.04 0.97 0.64 3iaaA1 VAL 22 HG23 0.22 -0.00 -0.09 -0.04 0.95 1.04 3iaaA1 THR 23 H 0.04 0.38 -0.12 -0.55 8.28 8.03 3iaaA1 THR 23 HA 0.03 0.22 0.42 -0.75 4.39 4.31 3iaaA1 THR 23 HB 0.03 0.03 0.09 -0.04 4.32 4.43 3iaaA1 THR 23 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.17 3iaaA1 GLU 24 H 0.04 0.33 -0.42 -0.55 8.60 8.00 3iaaA1 GLU 24 HA 0.04 0.04 0.56 -0.75 4.29 4.17 3iaaA1 GLU 24 HB2 0.03 -0.05 0.04 -0.04 2.09 2.06 3iaaA1 GLU 24 HB3 0.04 0.12 0.17 -0.04 1.99 2.28 3iaaA1 GLU 24 HG2 0.03 0.03 -0.13 -0.04 2.34 2.23 3iaaA1 GLU 24 HG3 0.05 0.02 -0.29 -0.04 2.34 2.07 3iaaA1 LEU 25 H 0.06 0.52 0.02 -0.55 8.37 8.42 3iaaA1 LEU 25 HA 0.16 0.01 0.40 -0.75 4.35 4.16 3iaaA1 LEU 25 HB2 0.07 0.11 0.09 -0.04 1.64 1.87 3iaaA1 LEU 25 HB3 0.06 -0.02 -0.09 -0.04 1.64 1.55 3iaaA1 LEU 25 HG 0.02 0.07 0.05 -0.04 1.64 1.74 3iaaA1 LEU 25 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.72 3iaaA1 LEU 25 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.69 3iaaA1 VAL 26 H 0.08 0.63 -0.11 -0.55 8.24 8.29 3iaaA1 VAL 26 HA 0.08 0.34 0.41 -0.75 4.13 4.20 3iaaA1 VAL 26 HB 0.05 0.04 0.11 -0.04 2.12 2.27 3iaaA1 VAL 26 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 3iaaA1 VAL 26 HG23 0.06 0.03 -0.01 -0.04 0.95 1.00 3iaaA1 ARG 27 H 0.05 0.43 -0.30 -0.55 8.46 8.08 3iaaA1 ARG 27 HA 0.02 -0.03 0.42 -0.75 4.34 3.99 3iaaA1 ARG 27 HB2 0.03 0.16 0.24 -0.04 1.90 2.29 3iaaA1 ARG 27 HB3 0.03 0.12 0.19 -0.04 1.80 2.10 3iaaA1 ARG 27 HG2 0.02 -0.01 -0.02 -0.04 1.67 1.61 3iaaA1 ARG 27 HG3 0.02 -0.06 0.09 -0.04 1.67 1.67 3iaaA1 ARG 27 HD2 0.02 -0.08 0.00 -0.04 3.22 3.12 3iaaA1 ARG 27 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 3iaaA1 ARG 28 H 0.07 0.42 -0.39 -0.55 8.46 8.01 3iaaA1 ARG 28 HA -0.00 -0.00 0.54 -0.75 4.34 4.12 3iaaA1 ARG 28 HB2 0.20 0.10 0.14 -0.04 1.90 2.30 3iaaA1 ARG 28 HB3 0.04 -0.09 0.15 -0.04 1.80 1.87 3iaaA1 ARG 28 HG2 0.04 -0.08 -0.02 -0.04 1.67 1.58 3iaaA1 ARG 28 HG3 0.07 0.35 0.04 -0.04 1.67 2.10 3iaaA1 ARG 28 HD2 0.12 -0.02 -0.07 -0.04 3.22 3.21 3iaaA1 ARG 28 HD3 0.09 -0.03 -0.02 -0.04 3.22 3.22 3iaaA1 GLY 29 H -0.01 0.54 -0.53 -0.55 8.43 7.89 3iaaA1 GLY 29 HA2 -0.04 -0.02 0.30 -0.51 4.01 3.74 3iaaA1 GLY 29 HA3 -0.13 0.04 0.65 -0.51 4.01 4.06 3iaaA1 HIS 30 H -0.10 0.24 -0.15 -0.55 8.41 7.86 3iaaA1 HIS 30 HA 0.03 0.19 0.45 -0.75 4.63 4.54 3iaaA1 HIS 30 HB2 0.03 -0.13 -0.24 -0.04 3.26 2.88 3iaaA1 HIS 30 HB3 0.03 0.00 -0.03 -0.04 3.20 3.16 3iaaA1 HIS 30 HD2 0.02 0.05 0.04 -0.04 6.97 7.03 3iaaA1 HIS 30 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.66 3iaaA1 ARG 31 H 0.16 0.75 0.37 -0.55 8.46 9.19 3iaaA1 ARG 31 HA 0.09 0.15 0.94 -0.75 4.34 4.77 3iaaA1 ARG 31 HB2 0.05 0.05 0.04 -0.04 1.90 1.99 3iaaA1 ARG 31 HB3 0.11 0.05 0.22 -0.04 1.80 2.14 3iaaA1 ARG 31 HG2 0.15 -0.07 -0.26 -0.04 1.67 1.46 3iaaA1 ARG 31 HG3 0.06 -0.01 -0.03 -0.04 1.67 1.65 3iaaA1 ARG 31 HD2 -0.08 -0.05 -0.05 -0.04 3.22 3.00 3iaaA1 ARG 31 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.15 3iaaA1 VAL 32 H 0.10 0.24 0.16 -0.55 8.24 8.19 3iaaA1 VAL 32 HA 0.08 0.33 1.07 -0.75 4.13 4.85 3iaaA1 VAL 32 HB 0.10 -0.04 0.04 -0.04 2.12 2.18 3iaaA1 VAL 32 HG13 0.09 -0.01 -0.23 -0.04 0.97 0.77 3iaaA1 VAL 32 HG23 0.08 0.02 -0.23 -0.04 0.95 0.78 3iaaA1 SER 33 H 0.01 0.62 0.34 -0.55 8.46 8.88 3iaaA1 SER 33 HA 0.14 0.19 0.95 -0.75 4.49 5.01 3iaaA1 SER 33 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.98 3iaaA1 SER 33 HB3 0.11 -0.03 -0.01 -0.04 3.93 3.96 3iaaA1 TYR 34 H 0.17 0.65 0.25 -0.55 8.29 8.81 3iaaA1 TYR 34 HA 0.02 0.19 1.04 -0.75 4.56 5.06 3iaaA1 TYR 34 HB2 0.01 0.03 -0.32 -0.04 3.06 2.73 3iaaA1 TYR 34 HB3 0.02 -0.08 -0.13 -0.04 2.98 2.74 3iaaA1 TYR 34 HD2 0.01 0.02 -0.47 -0.04 7.15 6.66 3iaaA1 TYR 34 HE2 -0.03 -0.01 -0.16 -0.04 6.85 6.60 3iaaA1 VAL 35 H -0.06 0.82 0.35 -0.55 8.24 8.79 3iaaA1 VAL 35 HA 0.16 0.28 0.79 -0.75 4.13 4.60 3iaaA1 VAL 35 HB -0.06 -0.26 0.43 -0.04 2.12 2.19 3iaaA1 VAL 35 HG13 -0.13 0.02 -0.07 -0.04 0.97 0.76 3iaaA1 VAL 35 HG23 0.02 0.02 -0.01 -0.04 0.95 0.95 3iaaA1 THR 36 H 0.25 0.62 0.30 -0.55 8.28 8.90 3iaaA1 THR 36 HA 0.34 0.05 0.45 -0.75 4.39 4.47 3iaaA1 THR 36 HB 0.18 0.13 -0.50 -0.04 4.32 4.09 3iaaA1 THR 36 HG23 0.06 0.02 -0.39 -0.04 1.22 0.86 3iaaA1 ALA 37 H 0.18 0.15 0.12 -0.55 8.40 8.31 3iaaA1 ALA 37 HA -0.06 0.21 0.94 -0.75 4.34 4.68 3iaaA1 ALA 37 HB3 -0.50 0.01 0.10 -0.04 1.41 0.98 3iaaA1 GLY 38 H -0.06 0.20 0.17 -0.55 8.43 8.20 3iaaA1 GLY 38 HA2 -0.07 0.12 0.36 -0.51 4.01 3.91 3iaaA1 GLY 38 HA3 -0.08 0.01 0.35 -0.51 4.01 3.78 3iaaA1 GLY 39 H -0.24 0.19 0.20 -0.55 8.43 8.03 3iaaA1 GLY 39 HA2 -0.17 0.09 0.29 -0.51 4.01 3.72 3iaaA1 GLY 39 HA3 -0.29 0.10 0.36 -0.51 4.01 3.66 3iaaA1 PHE 40 H -0.21 0.26 -0.39 -0.55 8.34 7.45 3iaaA1 PHE 40 HA -0.24 0.09 0.49 -0.75 4.62 4.20 3iaaA1 PHE 40 HB2 -0.12 0.10 -0.03 -0.04 3.15 3.06 3iaaA1 PHE 40 HB3 -0.20 0.02 -0.02 -0.04 3.06 2.82 3iaaA1 PHE 40 HD2 -0.22 0.12 0.01 -0.04 7.28 7.15 3iaaA1 PHE 40 HE2 -0.72 0.03 -0.11 -0.04 7.38 6.54 3iaaA1 PHE 40 HZ -0.24 -0.00 -0.10 -0.04 7.32 6.94 3iaaA1 ALA 41 H -0.04 0.48 -0.36 -0.55 8.40 7.93 3iaaA1 ALA 41 HA -0.05 0.04 0.21 -0.75 4.34 3.78 3iaaA1 ALA 41 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 3iaaA1 GLU 42 H -0.13 0.22 -0.37 -0.55 8.60 7.78 3iaaA1 GLU 42 HA -0.10 0.07 0.34 -0.75 4.29 3.85 3iaaA1 GLU 42 HB2 -0.11 -0.04 0.08 -0.04 2.09 1.99 3iaaA1 GLU 42 HB3 -0.16 0.11 0.11 -0.04 1.99 2.01 3iaaA1 GLU 42 HG2 -0.11 -0.02 -0.17 -0.04 2.34 2.01 3iaaA1 GLU 42 HG3 -0.07 -0.00 0.01 -0.04 2.34 2.23 3iaaA1 PRO 43 HA -0.40 0.04 0.44 -0.51 4.44 4.02 3iaaA1 PRO 43 HB2 -0.52 0.07 -0.04 -0.04 2.28 1.75 3iaaA1 PRO 43 HB3 -1.47 -0.04 0.04 -0.04 2.02 0.51 3iaaA1 PRO 43 HG2 -0.44 -0.01 0.04 -0.04 2.03 1.59 3iaaA1 PRO 43 HG3 -0.66 0.02 0.04 -0.04 2.03 1.38 3iaaA1 PRO 43 HD2 -0.22 0.15 -0.12 -0.04 3.68 3.45 3iaaA1 PRO 43 HD3 -0.24 0.15 0.16 -0.04 3.65 3.68 3iaaA1 VAL 44 H -0.23 0.51 -0.33 -0.55 8.24 7.64 3iaaA1 VAL 44 HA -0.29 0.01 0.34 -0.75 4.13 3.44 3iaaA1 VAL 44 HB -0.22 0.07 -0.02 -0.04 2.12 1.91 3iaaA1 VAL 44 HG13 -0.29 0.02 -0.37 -0.04 0.97 0.28 3iaaA1 VAL 44 HG23 -0.61 -0.01 -0.14 -0.04 0.95 0.15 3iaaA1 ARG 45 H -0.12 0.57 -0.13 -0.55 8.46 8.22 3iaaA1 ARG 45 HA -0.05 0.29 0.53 -0.75 4.34 4.35 3iaaA1 ARG 45 HB2 -0.07 0.07 0.18 -0.04 1.90 2.04 3iaaA1 ARG 45 HB3 -0.04 -0.03 -0.00 -0.04 1.80 1.68 3iaaA1 ARG 45 HG2 -0.03 0.05 0.10 -0.04 1.67 1.75 3iaaA1 ARG 45 HG3 -0.05 0.11 0.08 -0.04 1.67 1.77 3iaaA1 ARG 45 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.07 3iaaA1 ARG 45 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 3iaaA1 ALA 46 H -0.11 0.43 -0.21 -0.55 8.40 7.96 3iaaA1 ALA 46 HA -0.04 0.02 0.39 -0.75 4.34 3.96 3iaaA1 ALA 46 HB3 -0.09 0.02 0.11 -0.04 1.41 1.41 3iaaA1 ALA 47 H -0.10 0.44 -0.20 -0.55 8.40 7.99 3iaaA1 ALA 47 HA -0.01 -0.05 0.32 -0.75 4.34 3.84 3iaaA1 ALA 47 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 3iaaA1 GLY 48 H -0.03 0.31 -0.78 -0.55 8.43 7.38 3iaaA1 GLY 48 HA2 0.00 0.04 0.23 -0.51 4.01 3.78 3iaaA1 GLY 48 HA3 0.01 0.09 0.64 -0.51 4.01 4.25 3iaaA1 ALA 49 H -0.01 0.24 0.07 -0.55 8.40 8.15 3iaaA1 ALA 49 HA 0.06 0.24 0.87 -0.75 4.34 4.75 3iaaA1 ALA 49 HB3 0.09 -0.01 -0.18 -0.04 1.41 1.27 3iaaA1 THR 50 H 0.09 0.76 0.35 -0.55 8.28 8.93 3iaaA1 THR 50 HA 0.03 0.10 0.88 -0.75 4.39 4.65 3iaaA1 THR 50 HB 0.08 -0.01 0.14 -0.04 4.32 4.49 3iaaA1 THR 50 HG23 0.04 0.01 -0.08 -0.04 1.22 1.14 3iaaA1 VAL 51 H 0.03 0.13 0.11 -0.55 8.24 7.96 3iaaA1 VAL 51 HA 0.09 0.18 0.45 -0.75 4.13 4.10 3iaaA1 VAL 51 HB 0.02 -0.02 0.11 -0.04 2.12 2.19 3iaaA1 VAL 51 HG13 0.05 -0.03 -0.28 -0.04 0.97 0.67 3iaaA1 VAL 51 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 3iaaA1 VAL 52 H 0.13 0.72 0.29 -0.55 8.24 8.83 3iaaA1 VAL 52 HA 0.09 0.21 0.89 -0.75 4.13 4.56 3iaaA1 VAL 52 HB 0.12 -0.09 0.02 -0.04 2.12 2.13 3iaaA1 VAL 52 HG13 0.11 0.00 -0.16 -0.04 0.97 0.88 3iaaA1 VAL 52 HG23 0.10 0.02 -0.12 -0.04 0.95 0.91 3iaaA1 PRO 53 HA 0.12 0.37 0.70 -0.51 4.44 5.12 3iaaA1 PRO 53 HB2 0.04 -0.01 -0.00 -0.04 2.28 2.27 3iaaA1 PRO 53 HB3 0.02 -0.08 0.10 -0.04 2.02 2.01 3iaaA1 PRO 53 HG2 0.03 0.02 0.04 -0.04 2.03 2.08 3iaaA1 PRO 53 HG3 0.03 -0.01 -0.04 -0.04 2.03 1.98 3iaaA1 PRO 53 HD2 0.06 0.10 0.18 -0.04 3.68 3.98 3iaaA1 PRO 53 HD3 0.06 0.45 -0.05 -0.04 3.65 4.07 3iaaA1 TYR 54 H 0.08 0.31 0.29 -0.55 8.29 8.42 3iaaA1 TYR 54 HA 0.03 0.17 0.62 -0.75 4.56 4.62 3iaaA1 TYR 54 HB2 0.02 0.11 0.00 -0.04 3.06 3.16 3iaaA1 TYR 54 HB3 0.03 0.10 -0.09 -0.04 2.98 2.98 3iaaA1 TYR 54 HD2 0.03 0.17 -0.29 -0.04 7.15 7.01 3iaaA1 TYR 54 HE2 0.02 -0.11 -0.16 -0.04 6.85 6.56 3iaaA1 GLN 55 H 0.07 0.22 0.10 -0.55 8.47 8.31 3iaaA1 GLN 55 HA -0.16 0.04 0.64 -0.75 4.36 4.13 3iaaA1 GLN 55 HB2 0.02 0.01 0.16 -0.04 2.15 2.30 3iaaA1 GLN 55 HB3 -0.02 0.02 0.02 -0.04 2.02 2.00 3iaaA1 GLN 55 HG2 0.02 0.02 0.04 -0.04 2.40 2.44 3iaaA1 GLN 55 HG3 0.00 0.03 0.02 -0.04 2.39 2.41 3iaaA1 GLN 55 HE21 -0.02 0.01 -0.09 -0.04 6.97 6.83 3iaaA1 GLN 55 HE22 0.01 0.06 -0.11 -0.04 7.69 7.60 3iaaA1 SER 56 H -0.25 0.15 0.23 -0.55 8.46 8.05 3iaaA1 SER 56 HA 0.00 0.21 0.80 -0.75 4.49 4.75 3iaaA1 SER 56 HB2 -0.70 0.09 -0.03 -0.04 3.95 3.28 3iaaA1 SER 56 HB3 -0.25 0.02 0.11 -0.04 3.93 3.77 3iaaA1 GLU 57 H 0.09 0.11 0.19 -0.55 8.60 8.45 3iaaA1 GLU 57 HA 0.03 0.24 0.74 -0.75 4.29 4.56 3iaaA1 GLU 57 HB2 0.08 0.03 0.01 -0.04 2.09 2.17 3iaaA1 GLU 57 HB3 0.10 0.01 -0.01 -0.04 1.99 2.05 3iaaA1 GLU 57 HG2 0.06 0.00 -0.04 -0.04 2.34 2.32 3iaaA1 GLU 57 HG3 0.04 0.04 -0.01 -0.04 2.34 2.37 3iaaA1 ILE 58 H 0.09 0.02 0.10 -0.55 8.25 7.91 3iaaA1 ILE 58 HA 0.09 0.15 0.35 -0.75 4.18 4.01 3iaaA1 ILE 58 HB 0.10 0.05 0.08 -0.04 1.89 2.07 3iaaA1 ILE 58 HG12 0.02 -0.18 0.02 -0.04 1.49 1.30 3iaaA1 ILE 58 HG13 0.03 0.20 -0.41 -0.04 1.21 0.99 3iaaA1 ILE 58 HG23 0.17 0.00 0.04 -0.04 0.93 1.10 3iaaA1 ILE 58 HD13 -0.29 -0.01 -0.14 -0.04 0.88 0.39 3iaaA1 ILE 59 H 0.05 -0.04 -0.35 -0.55 8.25 7.37 3iaaA1 ILE 59 HA 0.13 0.18 0.41 -0.75 4.18 4.15 3iaaA1 ILE 59 HB 0.07 -0.10 0.07 -0.04 1.89 1.89 3iaaA1 ILE 59 HG12 0.05 0.07 -0.09 -0.04 1.49 1.48 3iaaA1 ILE 59 HG13 0.26 0.02 0.05 -0.04 1.21 1.50 3iaaA1 ILE 59 HG23 -0.00 0.02 -0.15 -0.04 0.93 0.76 3iaaA1 ILE 59 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.73 3iaaA1 ASP 60 H 0.04 0.15 -0.42 -0.55 8.40 7.63 3iaaA1 ASP 60 HA 0.05 0.25 0.90 -0.75 4.63 5.07 3iaaA1 ASP 60 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 3iaaA1 ASP 60 HB3 0.02 0.00 0.22 -0.04 2.70 2.90 3iaaA1 ALA 61 H 0.06 0.43 -0.28 -0.55 8.40 8.06 3iaaA1 ALA 61 HA 0.05 0.16 0.92 -0.75 4.34 4.70 3iaaA1 ALA 61 HB3 0.07 0.04 0.01 -0.04 1.41 1.48 3iaaA1 ASP 62 H 0.05 0.18 0.12 -0.55 8.40 8.19 3iaaA1 ASP 62 HA 0.02 0.25 0.90 -0.75 4.63 5.03 3iaaA1 ASP 62 HB2 0.04 0.12 0.09 -0.04 2.71 2.91 3iaaA1 ASP 62 HB3 0.05 -0.10 0.24 -0.04 2.70 2.85 3iaaA1 ALA 63 H -0.07 0.36 0.18 -0.55 8.40 8.33 3iaaA1 ALA 63 HA 0.16 0.06 0.26 -0.75 4.34 4.06 3iaaA1 ALA 63 HB3 -0.50 0.04 0.05 -0.04 1.41 0.96 3iaaA1 ALA 64 H 0.03 0.13 -0.13 -0.55 8.40 7.87 3iaaA1 ALA 64 HA 0.45 0.10 0.35 -0.75 4.34 4.48 3iaaA1 ALA 64 HB3 0.19 0.01 0.08 -0.04 1.41 1.66 3iaaA1 GLU 65 H 0.11 0.10 -0.20 -0.55 8.60 8.06 3iaaA1 GLU 65 HA 0.10 0.11 0.51 -0.75 4.29 4.25 3iaaA1 GLU 65 HB2 0.07 -0.01 0.12 -0.04 2.09 2.22 3iaaA1 GLU 65 HB3 0.07 0.05 0.20 -0.04 1.99 2.26 3iaaA1 GLU 65 HG2 0.05 -0.00 -0.21 -0.04 2.34 2.13 3iaaA1 GLU 65 HG3 0.05 0.02 0.03 -0.04 2.34 2.40 3iaaA1 VAL 66 H 0.11 0.64 0.03 -0.55 8.24 8.47 3iaaA1 VAL 66 HA 0.03 0.00 0.35 -0.75 4.13 3.75 3iaaA1 VAL 66 HB 0.12 0.04 0.04 -0.04 2.12 2.28 3iaaA1 VAL 66 HG13 -0.17 0.00 -0.24 -0.04 0.97 0.52 3iaaA1 VAL 66 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.91 3iaaA1 PHE 67 H 0.37 0.58 -0.24 -0.55 8.34 8.50 3iaaA1 PHE 67 HA 0.06 0.01 0.59 -0.75 4.62 4.52 3iaaA1 PHE 67 HB2 0.27 0.12 0.11 -0.04 3.15 3.61 3iaaA1 PHE 67 HB3 0.14 0.04 0.05 -0.04 3.06 3.24 3iaaA1 PHE 67 HD2 0.13 0.12 0.05 -0.04 7.28 7.54 3iaaA1 PHE 67 HE2 0.06 -0.01 -0.01 -0.04 7.38 7.38 3iaaA1 PHE 67 HZ 0.28 0.01 -0.02 -0.04 7.32 7.54 3iaaA1 GLY 68 H 0.18 0.24 -0.33 -0.55 8.43 7.98 3iaaA1 GLY 68 HA2 0.11 0.08 0.57 -0.51 4.01 4.25 3iaaA1 GLY 68 HA3 0.10 -0.01 0.37 -0.51 4.01 3.96 3iaaA1 SER 69 H 0.05 0.30 -0.22 -0.55 8.46 8.05 3iaaA1 SER 69 HA 0.03 -0.01 0.27 -0.75 4.49 4.03 3iaaA1 SER 69 HB2 -0.00 -0.06 0.16 -0.04 3.95 4.01 3iaaA1 SER 69 HB3 0.01 -0.08 0.04 -0.04 3.93 3.86 3iaaA1 ASP 70 H 0.00 0.13 -0.03 -0.55 8.40 7.95 3iaaA1 ASP 70 HA 0.01 0.30 0.94 -0.75 4.63 5.13 3iaaA1 ASP 70 HB2 0.00 -0.13 0.20 -0.04 2.71 2.75 3iaaA1 ASP 70 HB3 0.01 0.13 0.01 -0.04 2.70 2.81 3iaaA1 ASP 71 H 0.01 0.11 0.20 -0.55 8.40 8.17 3iaaA1 ASP 71 HA 0.01 0.29 0.43 -0.75 4.63 4.61 3iaaA1 ASP 71 HB2 0.00 0.09 0.14 -0.04 2.71 2.89 3iaaA1 ASP 71 HB3 0.01 0.04 0.09 -0.04 2.70 2.80 3iaaA1 LEU 72 H -0.00 -0.12 -0.06 -0.55 8.37 7.64 3iaaA1 LEU 72 HA -0.00 0.34 0.83 -0.75 4.35 4.76 3iaaA1 LEU 72 HB2 0.01 -0.15 0.07 -0.04 1.64 1.52 3iaaA1 LEU 72 HB3 0.01 0.02 0.05 -0.04 1.64 1.67 3iaaA1 LEU 72 HG -0.00 -0.07 -0.01 -0.04 1.64 1.52 3iaaA1 LEU 72 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 3iaaA1 LEU 72 HD23 -0.01 0.06 -0.05 -0.04 0.89 0.85 3iaaA1 GLY 73 H -0.03 0.01 -0.14 -0.55 8.43 7.72 3iaaA1 GLY 73 HA2 -0.15 0.13 0.31 -0.51 4.01 3.79 3iaaA1 GLY 73 HA3 -0.18 0.22 0.69 -0.51 4.01 4.23 3iaaA1 VAL 74 H -0.02 -0.04 0.01 -0.55 8.24 7.65 3iaaA1 VAL 74 HA 0.11 0.14 0.38 -0.75 4.13 4.00 3iaaA1 VAL 74 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 3iaaA1 VAL 74 HG13 0.05 0.01 -0.08 -0.04 0.97 0.91 3iaaA1 VAL 74 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.92 3iaaA1 ARG 75 H -0.05 0.02 -0.06 -0.55 8.46 7.82 3iaaA1 ARG 75 HA 0.01 0.05 0.42 -0.75 4.34 4.07 3iaaA1 ARG 75 HB2 -0.01 -0.05 0.10 -0.04 1.90 1.89 3iaaA1 ARG 75 HB3 -0.07 0.14 0.13 -0.04 1.80 1.96 3iaaA1 ARG 75 HG2 -0.03 0.03 -0.21 -0.04 1.67 1.42 3iaaA1 ARG 75 HG3 0.01 -0.03 0.04 -0.04 1.67 1.64 3iaaA1 ARG 75 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 3iaaA1 ARG 75 HD3 -0.00 0.03 0.06 -0.04 3.22 3.26 3iaaA1 PRO 76 HA -0.16 0.04 0.44 -0.51 4.44 4.26 3iaaA1 PRO 76 HB2 -0.58 0.10 0.02 -0.04 2.28 1.78 3iaaA1 PRO 76 HB3 -0.92 -0.02 0.01 -0.04 2.02 1.05 3iaaA1 PRO 76 HG2 -0.71 0.07 0.06 -0.04 2.03 1.41 3iaaA1 PRO 76 HG3 -0.91 0.07 -0.13 -0.04 2.03 1.02 3iaaA1 PRO 76 HD2 -0.26 -0.00 -0.67 -0.04 3.68 2.70 3iaaA1 PRO 76 HD3 -0.21 0.09 0.04 -0.04 3.65 3.53 3iaaA1 HIS 77 H -0.24 0.43 -0.15 -0.55 8.41 7.91 3iaaA1 HIS 77 HA 0.08 0.01 0.35 -0.75 4.63 4.33 3iaaA1 HIS 77 HB2 -0.02 0.03 0.15 -0.04 3.26 3.39 3iaaA1 HIS 77 HB3 -0.11 -0.09 0.01 -0.04 3.20 2.97 3iaaA1 HIS 77 HD2 -0.21 -0.04 0.02 -0.04 6.97 6.70 3iaaA1 HIS 77 HE1 -0.14 0.12 0.05 -0.04 7.75 7.73 3iaaA1 LEU 78 H 0.17 0.49 -0.22 -0.55 8.37 8.26 3iaaA1 LEU 78 HA 0.25 -0.01 0.28 -0.75 4.35 4.12 3iaaA1 LEU 78 HB2 0.10 0.12 0.14 -0.04 1.64 1.95 3iaaA1 LEU 78 HB3 0.09 -0.07 0.12 -0.04 1.64 1.74 3iaaA1 LEU 78 HG 0.16 0.13 0.05 -0.04 1.64 1.94 3iaaA1 LEU 78 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 3iaaA1 LEU 78 HD23 0.16 -0.03 -0.09 -0.04 0.89 0.89 3iaaA1 TYR 80 HA 0.18 -0.15 0.34 -0.75 4.56 4.17 3iaaA1 TYR 80 HB2 0.14 0.03 0.11 -0.04 3.06 3.30 3iaaA1 TYR 80 HB3 0.30 0.28 0.17 -0.04 2.98 3.68 3iaaA1 TYR 80 HD2 -0.07 -0.01 -0.05 -0.04 7.15 6.98 3iaaA1 TYR 80 HE2 -0.36 -0.05 0.02 -0.04 6.85 6.43 3iaaA1 LEU 81 H 0.30 0.52 -0.55 -0.55 8.37 8.10 3iaaA1 LEU 81 HA -0.08 0.01 0.54 -0.75 4.35 4.07 3iaaA1 LEU 81 HB2 0.04 0.13 0.15 -0.04 1.64 1.92 3iaaA1 LEU 81 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.46 3iaaA1 LEU 81 HG -0.42 0.05 0.02 -0.04 1.64 1.25 3iaaA1 LEU 81 HD13 -0.52 0.00 -0.00 -0.04 0.93 0.37 3iaaA1 LEU 81 HD23 -0.15 -0.01 0.02 -0.04 0.89 0.70 3iaaA1 ARG 82 H 0.07 0.67 0.32 -0.55 8.46 8.98 3iaaA1 ARG 82 HA 0.01 0.03 0.42 -0.75 4.34 4.05 3iaaA1 ARG 82 HB2 0.08 0.03 0.06 -0.04 1.90 2.03 3iaaA1 ARG 82 HB3 0.06 -0.04 -0.01 -0.04 1.80 1.77 3iaaA1 ARG 82 HG2 0.03 -0.04 0.07 -0.04 1.67 1.69 3iaaA1 ARG 82 HG3 0.05 0.25 0.14 -0.04 1.67 2.07 3iaaA1 ARG 82 HD2 0.04 -0.03 0.00 -0.04 3.22 3.19 3iaaA1 ARG 82 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 3iaaA1 GLU 83 H 0.11 0.21 -0.30 -0.55 8.60 8.08 3iaaA1 GLU 83 HA 0.15 -0.02 0.42 -0.75 4.29 4.09 3iaaA1 GLU 83 HB2 0.26 -0.02 0.10 -0.04 2.09 2.38 3iaaA1 GLU 83 HB3 0.33 0.23 0.08 -0.04 1.99 2.59 3iaaA1 GLU 83 HG2 0.15 0.01 -0.02 -0.04 2.34 2.44 3iaaA1 GLU 83 HG3 0.17 0.06 -0.10 -0.04 2.34 2.42 3iaaA1 ASN 84 H -0.10 0.56 -0.09 -0.55 8.53 8.36 3iaaA1 ASN 84 HA -0.12 -0.04 0.50 -0.75 4.76 4.35 3iaaA1 ASN 84 HB2 -0.23 0.17 0.30 -0.04 2.88 3.08 3iaaA1 ASN 84 HB3 -0.22 -0.05 -0.00 -0.04 2.79 2.48 3iaaA1 ASN 84 HD21 -0.84 0.31 0.11 -0.04 7.03 6.57 3iaaA1 ASN 84 HD22 -0.71 0.29 0.12 -0.04 7.74 7.40 3iaaA1 VAL 85 H -0.07 0.84 0.02 -0.55 8.24 8.48 3iaaA1 VAL 85 HA -0.10 0.02 0.40 -0.75 4.13 3.69 3iaaA1 VAL 85 HB -0.03 0.04 0.16 -0.04 2.12 2.25 3iaaA1 VAL 85 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 3iaaA1 VAL 85 HG23 -0.09 0.02 -0.01 -0.04 0.95 0.83 3iaaA1 SER 86 H 0.02 0.88 0.03 -0.55 8.46 8.85 3iaaA1 SER 86 HA 0.05 -0.01 0.49 -0.75 4.49 4.27 3iaaA1 SER 86 HB2 0.09 -0.04 0.14 -0.04 3.95 4.10 3iaaA1 SER 86 HB3 0.16 0.04 0.18 -0.04 3.93 4.27 3iaaA1 VAL 87 H -0.05 0.45 -0.33 -0.55 8.24 7.76 3iaaA1 VAL 87 HA -0.16 0.00 0.51 -0.75 4.13 3.73 3iaaA1 VAL 87 HB -0.18 0.12 0.19 -0.04 2.12 2.21 3iaaA1 VAL 87 HG13 -0.22 -0.01 -0.15 -0.04 0.97 0.55 3iaaA1 VAL 87 HG23 -0.76 0.01 -0.02 -0.04 0.95 0.13 3iaaA1 LEU 88 H -0.11 0.58 0.03 -0.55 8.37 8.32 3iaaA1 LEU 88 HA -0.15 0.04 0.45 -0.75 4.35 3.94 3iaaA1 LEU 88 HB2 -0.20 -0.05 0.13 -0.04 1.64 1.48 3iaaA1 LEU 88 HB3 -0.12 0.09 0.25 -0.04 1.64 1.82 3iaaA1 LEU 88 HG -0.09 0.01 -0.21 -0.04 1.64 1.30 3iaaA1 LEU 88 HD13 -0.26 0.00 0.00 -0.04 0.93 0.64 3iaaA1 LEU 88 HD23 -0.52 -0.01 -0.04 -0.04 0.89 0.28 3iaaA1 ARG 89 H -0.02 0.58 -0.05 -0.55 8.46 8.42 3iaaA1 ARG 89 HA 0.02 0.05 0.36 -0.75 4.34 4.01 3iaaA1 ARG 89 HB2 0.03 0.02 0.11 -0.04 1.90 2.02 3iaaA1 ARG 89 HB3 0.03 -0.03 0.04 -0.04 1.80 1.79 3iaaA1 ARG 89 HG2 0.00 0.40 0.13 -0.04 1.67 2.16 3iaaA1 ARG 89 HG3 0.02 -0.07 0.01 -0.04 1.67 1.59 3iaaA1 ARG 89 HD2 0.03 -0.00 0.01 -0.04 3.22 3.22 3iaaA1 ARG 89 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.12 3iaaA1 ALA 90 H 0.04 0.37 -0.17 -0.55 8.40 8.09 3iaaA1 ALA 90 HA 0.07 0.01 0.42 -0.75 4.34 4.09 3iaaA1 ALA 90 HB3 0.12 0.05 0.18 -0.04 1.41 1.72 3iaaA1 THR 91 H 0.04 0.51 -0.08 -0.55 8.28 8.19 3iaaA1 THR 91 HA 0.13 0.03 0.41 -0.75 4.39 4.20 3iaaA1 THR 91 HB 0.03 0.08 0.06 -0.04 4.32 4.45 3iaaA1 THR 91 HG23 0.24 -0.01 -0.09 -0.04 1.22 1.31 3iaaA1 ALA 92 H 0.05 0.54 -0.14 -0.55 8.40 8.30 3iaaA1 ALA 92 HA 0.31 0.03 0.37 -0.75 4.34 4.30 3iaaA1 ALA 92 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3iaaA1 GLU 93 H 0.09 0.61 -0.12 -0.55 8.60 8.63 3iaaA1 GLU 93 HA 0.08 -0.03 0.43 -0.75 4.29 4.02 3iaaA1 GLU 93 HB2 0.06 0.02 0.15 -0.04 2.09 2.28 3iaaA1 GLU 93 HB3 0.07 0.17 0.19 -0.04 1.99 2.37 3iaaA1 GLU 93 HG2 0.05 -0.04 0.06 -0.04 2.34 2.36 3iaaA1 GLU 93 HG3 0.04 -0.08 0.01 -0.04 2.34 2.27 3iaaA1 ALA 94 H 0.12 0.42 -0.25 -0.55 8.40 8.15 3iaaA1 ALA 94 HA 0.07 0.02 0.40 -0.75 4.34 4.07 3iaaA1 ALA 94 HB3 0.09 -0.01 0.09 -0.04 1.41 1.54 3iaaA1 LEU 95 H 0.21 0.59 -0.06 -0.55 8.37 8.57 3iaaA1 LEU 95 HA -0.00 0.17 0.70 -0.75 4.35 4.46 3iaaA1 LEU 95 HB2 0.28 0.08 -0.04 -0.04 1.64 1.92 3iaaA1 LEU 95 HB3 -0.36 0.05 -0.09 -0.04 1.64 1.20 3iaaA1 LEU 95 HG 0.07 -0.03 -0.08 -0.04 1.64 1.55 3iaaA1 LEU 95 HD13 0.11 0.07 -0.18 -0.04 0.93 0.89 3iaaA1 LEU 95 HD23 0.16 -0.08 -0.07 -0.04 0.89 0.87 3iaaA1 ASP 96 H 0.20 0.50 -0.10 -0.55 8.40 8.46 3iaaA1 ASP 96 HA 0.33 0.05 0.44 -0.75 4.63 4.70 3iaaA1 ASP 96 HB2 0.14 0.10 0.11 -0.04 2.71 3.02 3iaaA1 ASP 96 HB3 0.13 -0.07 -0.03 -0.04 2.70 2.69 3iaaA1 GLY 97 H 0.02 0.17 -0.39 -0.55 8.43 7.69 3iaaA1 GLY 97 HA2 -0.02 0.12 0.65 -0.51 4.01 4.25 3iaaA1 GLY 97 HA3 -0.01 -0.02 0.25 -0.51 4.01 3.71 3iaaA1 ASP 98 H -0.12 0.36 -0.59 -0.55 8.40 7.50 3iaaA1 ASP 98 HA -0.12 0.12 0.66 -0.75 4.63 4.54 3iaaA1 ASP 98 HB2 -0.08 -0.03 -0.17 -0.04 2.71 2.39 3iaaA1 ASP 98 HB3 -0.07 -0.01 0.10 -0.04 2.70 2.68 3iaaA1 VAL 99 H -0.27 0.07 -0.13 -0.55 8.24 7.36 3iaaA1 VAL 99 HA -1.08 0.06 0.34 -0.75 4.13 2.69 3iaaA1 VAL 99 HB -0.25 -0.09 0.07 -0.04 2.12 1.80 3iaaA1 VAL 99 HG13 -0.35 0.03 -0.12 -0.04 0.97 0.49 3iaaA1 VAL 99 HG23 -0.62 0.00 0.06 -0.04 0.95 0.36 3iaaA1 PRO 100 HA -0.01 0.07 0.66 -0.51 4.44 4.66 3iaaA1 PRO 100 HB2 -0.10 -0.03 -0.10 -0.04 2.28 2.01 3iaaA1 PRO 100 HB3 -0.42 0.01 0.06 -0.04 2.02 1.63 3iaaA1 PRO 100 HG2 -0.09 -0.05 -0.01 -0.04 2.03 1.84 3iaaA1 PRO 100 HG3 -0.33 0.04 0.01 -0.04 2.03 1.71 3iaaA1 PRO 100 HD2 -1.07 0.08 0.13 -0.04 3.68 2.78 3iaaA1 PRO 100 HD3 -1.28 0.15 0.13 -0.04 3.65 2.61 3iaaA1 ASP 101 H -0.02 0.38 0.37 -0.55 8.40 8.59 3iaaA1 ASP 101 HA 0.00 0.15 0.64 -0.75 4.63 4.67 3iaaA1 ASP 101 HB2 0.02 -0.05 0.11 -0.04 2.71 2.75 3iaaA1 ASP 101 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 3iaaA1 LEU 102 H -0.03 0.24 0.01 -0.55 8.37 8.05 3iaaA1 LEU 102 HA 0.07 0.31 0.75 -0.75 4.35 4.72 3iaaA1 LEU 102 HB2 0.02 0.05 -0.37 -0.04 1.64 1.30 3iaaA1 LEU 102 HB3 -0.01 -0.11 -0.06 -0.04 1.64 1.42 3iaaA1 LEU 102 HG 0.07 -0.04 -0.33 -0.04 1.64 1.31 3iaaA1 LEU 102 HD13 0.23 0.04 -0.20 -0.04 0.93 0.96 3iaaA1 LEU 102 HD23 0.05 -0.02 -0.18 -0.04 0.89 0.69 3iaaA1 VAL 103 H 0.12 0.64 0.22 -0.55 8.24 8.67 3iaaA1 VAL 103 HA 0.09 0.17 1.08 -0.75 4.13 4.71 3iaaA1 VAL 103 HB 0.18 0.03 0.15 -0.04 2.12 2.44 3iaaA1 VAL 103 HG13 0.17 -0.02 -0.18 -0.04 0.97 0.90 3iaaA1 VAL 103 HG23 0.31 0.01 -0.21 -0.04 0.95 1.02 3iaaA1 LEU 104 H 0.00 0.86 0.34 -0.55 8.37 9.03 3iaaA1 LEU 104 HA -0.10 0.25 1.10 -0.75 4.35 4.85 3iaaA1 LEU 104 HB2 -0.08 -0.02 0.14 -0.04 1.64 1.65 3iaaA1 LEU 104 HB3 -0.10 -0.03 -0.05 -0.04 1.64 1.41 3iaaA1 LEU 104 HG -0.07 -0.01 -0.22 -0.04 1.64 1.30 3iaaA1 LEU 104 HD13 -0.04 0.00 -0.22 -0.04 0.93 0.63 3iaaA1 LEU 104 HD23 -0.07 -0.01 -0.15 -0.04 0.89 0.61 3iaaA1 TYR 105 H -0.38 0.76 0.41 -0.55 8.29 8.54 3iaaA1 TYR 105 HA -0.05 0.27 1.13 -0.75 4.56 5.16 3iaaA1 TYR 105 HB2 -0.00 0.04 -0.03 -0.04 3.06 3.03 3iaaA1 TYR 105 HB3 -0.03 -0.02 -0.12 -0.04 2.98 2.77 3iaaA1 TYR 105 HD2 0.05 0.14 -0.28 -0.04 7.15 7.02 3iaaA1 TYR 105 HE2 0.10 0.00 -0.11 -0.04 6.85 6.80 3iaaA1 ASP 106 H 0.12 0.50 0.29 -0.55 8.40 8.76 3iaaA1 ASP 106 HA 0.07 0.17 0.81 -0.75 4.63 4.94 3iaaA1 ASP 106 HB2 0.08 0.11 0.16 -0.04 2.71 3.01 3iaaA1 ASP 106 HB3 0.12 -0.05 0.21 -0.04 2.70 2.93 3iaaA1 ASP 107 H 0.14 0.38 0.33 -0.55 8.40 8.70 3iaaA1 ASP 107 HA 0.16 0.11 0.39 -0.75 4.63 4.53 3iaaA1 ASP 107 HB2 0.20 -0.13 0.18 -0.04 2.71 2.91 3iaaA1 ASP 107 HB3 0.09 0.02 0.04 -0.04 2.70 2.81 3iaaA1 PHE 108 H 0.36 0.01 -0.17 -0.55 8.34 7.99 3iaaA1 PHE 108 HA 0.39 0.07 0.34 -0.75 4.62 4.66 3iaaA1 PHE 108 HB2 0.20 -0.04 0.08 -0.04 3.15 3.35 3iaaA1 PHE 108 HB3 0.12 0.00 0.06 -0.04 3.06 3.20 3iaaA1 PHE 108 HD2 0.13 0.02 -0.24 -0.04 7.28 7.15 3iaaA1 PHE 108 HE2 0.12 -0.02 -0.05 -0.04 7.38 7.39 3iaaA1 PHE 108 HZ 0.18 0.00 0.03 -0.04 7.32 7.49 3iaaA1 PRO 109 HA 0.00 0.06 0.54 -0.51 4.44 4.54 3iaaA1 PRO 109 HB2 -0.04 0.02 0.06 -0.04 2.28 2.28 3iaaA1 PRO 109 HB3 0.03 -0.00 -0.09 -0.04 2.02 1.92 3iaaA1 PRO 109 HG2 0.15 0.20 -0.13 -0.04 2.03 2.22 3iaaA1 PRO 109 HG3 0.05 -0.05 -0.25 -0.04 2.03 1.74 3iaaA1 PRO 109 HD2 0.28 -0.03 -0.18 -0.04 3.68 3.71 3iaaA1 PRO 109 HD3 0.28 -0.02 -0.03 -0.04 3.65 3.84 3iaaA1 PHE 110 H 0.38 0.56 -0.72 -0.55 8.34 8.01 3iaaA1 PHE 110 HA -0.28 0.06 0.27 -0.75 4.62 3.91 3iaaA1 PHE 110 HB2 0.19 -0.04 0.05 -0.04 3.15 3.31 3iaaA1 PHE 110 HB3 0.12 0.31 0.17 -0.04 3.06 3.63 3iaaA1 PHE 110 HD2 -0.03 0.12 0.04 -0.04 7.28 7.37 3iaaA1 PHE 110 HE2 -0.35 0.07 0.03 -0.04 7.38 7.08 3iaaA1 PHE 110 HZ -1.33 -0.07 0.04 -0.04 7.32 5.92 3iaaA1 ILE 111 H -0.72 0.16 -0.15 -0.55 8.25 7.00 3iaaA1 ILE 111 HA -0.73 0.16 0.54 -0.75 4.18 3.39 3iaaA1 ILE 111 HB -0.42 -0.06 0.08 -0.04 1.89 1.46 3iaaA1 ILE 111 HG12 -0.53 0.05 -0.03 -0.04 1.49 0.94 3iaaA1 ILE 111 HG13 -1.58 0.01 0.01 -0.04 1.21 -0.39 3iaaA1 ILE 111 HG23 -0.28 0.01 -0.16 -0.04 0.93 0.46 3iaaA1 ILE 111 HD13 0.15 0.00 -0.01 -0.04 0.88 0.98 3iaaA1 ALA 112 H -0.32 0.07 -0.15 -0.55 8.40 7.45 3iaaA1 ALA 112 HA -0.31 0.05 0.43 -0.75 4.34 3.76 3iaaA1 ALA 112 HB3 -0.20 0.06 0.06 -0.04 1.41 1.28 3iaaA1 GLY 113 H -0.42 0.37 -0.35 -0.55 8.43 7.48 3iaaA1 GLY 113 HA2 -0.28 0.03 0.34 -0.51 4.01 3.58 3iaaA1 GLY 113 HA3 -1.09 0.07 0.22 -0.51 4.01 2.70 3iaaA1 GLN 114 H -0.56 0.52 -0.13 -0.55 8.47 7.75 3iaaA1 GLN 114 HA -0.23 0.04 0.33 -0.75 4.36 3.75 3iaaA1 GLN 114 HB2 -0.32 0.06 0.15 -0.04 2.15 2.00 3iaaA1 GLN 114 HB3 -0.26 -0.04 -0.02 -0.04 2.02 1.65 3iaaA1 GLN 114 HG2 -0.12 -0.06 -0.02 -0.04 2.40 2.16 3iaaA1 GLN 114 HG3 -0.25 0.21 0.09 -0.04 2.39 2.40 3iaaA1 GLN 114 HE21 0.26 0.45 0.09 -0.04 6.97 7.73 3iaaA1 GLN 114 HE22 0.40 -0.05 -0.05 -0.04 7.69 7.95 3iaaA1 LEU 115 H -0.33 0.43 -0.18 -0.55 8.37 7.74 3iaaA1 LEU 115 HA -0.22 0.04 0.43 -0.75 4.35 3.85 3iaaA1 LEU 115 HB2 -0.39 0.03 0.07 -0.04 1.64 1.31 3iaaA1 LEU 115 HB3 -0.41 0.01 0.05 -0.04 1.64 1.25 3iaaA1 LEU 115 HG -0.33 0.35 0.08 -0.04 1.64 1.70 3iaaA1 LEU 115 HD13 -0.46 -0.03 -0.11 -0.04 0.93 0.29 3iaaA1 LEU 115 HD23 -0.21 -0.02 -0.06 -0.04 0.89 0.57 3iaaA1 LEU 116 H -0.34 0.48 -0.22 -0.55 8.37 7.74 3iaaA1 LEU 116 HA -0.76 0.03 0.50 -0.75 4.35 3.36 3iaaA1 LEU 116 HB2 -0.29 0.12 0.11 -0.04 1.64 1.54 3iaaA1 LEU 116 HB3 -0.72 -0.01 -0.05 -0.04 1.64 0.82 3iaaA1 LEU 116 HG -0.35 0.15 0.09 -0.04 1.64 1.49 3iaaA1 LEU 116 HD13 -0.13 -0.02 -0.09 -0.04 0.93 0.65 3iaaA1 LEU 116 HD23 -0.70 0.00 -0.02 -0.04 0.89 0.13 3iaaA1 ALA 117 H -0.17 0.46 -0.19 -0.55 8.40 7.96 3iaaA1 ALA 117 HA 0.09 0.04 0.39 -0.75 4.34 4.11 3iaaA1 ALA 117 HB3 0.04 0.05 0.05 -0.04 1.41 1.51 3iaaA1 ALA 118 H -0.14 0.38 -0.26 -0.55 8.40 7.83 3iaaA1 ALA 118 HA -0.02 0.05 0.49 -0.75 4.34 4.10 3iaaA1 ALA 118 HB3 -0.08 -0.01 0.09 -0.04 1.41 1.37 3iaaA1 ARG 119 H -0.20 0.69 0.05 -0.55 8.46 8.45 3iaaA1 ARG 119 HA -0.07 0.00 0.44 -0.75 4.34 3.95 3iaaA1 ARG 119 HB2 -0.20 -0.05 0.15 -0.04 1.90 1.76 3iaaA1 ARG 119 HB3 -0.59 0.05 0.25 -0.04 1.80 1.48 3iaaA1 ARG 119 HG2 -0.52 0.08 -0.33 -0.04 1.67 0.86 3iaaA1 ARG 119 HG3 -0.10 -0.05 -0.04 -0.04 1.67 1.44 3iaaA1 ARG 119 HD2 -0.88 -0.02 0.01 -0.04 3.22 2.28 3iaaA1 ARG 119 HD3 -0.18 -0.02 -0.03 -0.04 3.22 2.96 3iaaA1 TRP 120 H -0.09 0.45 -0.24 -0.55 7.97 7.55 3iaaA1 TRP 120 HA 0.01 0.07 0.45 -0.75 4.62 4.39 3iaaA1 TRP 120 HB2 0.01 0.06 0.01 -0.04 3.23 3.27 3iaaA1 TRP 120 HB3 0.01 0.02 0.04 -0.04 3.23 3.26 3iaaA1 TRP 120 HD1 0.01 0.04 -0.11 -0.04 7.22 7.12 3iaaA1 TRP 120 HE1 0.02 -0.06 -0.05 -0.04 10.20 10.06 3iaaA1 TRP 120 HE3 -0.00 0.05 -0.12 -0.04 7.59 7.48 3iaaA1 TRP 120 HZ2 0.02 -0.06 -0.22 -0.04 7.44 7.13 3iaaA1 TRP 120 HZ3 -0.02 -0.07 -0.11 -0.04 7.13 6.89 3iaaA1 TRP 120 HH2 0.00 -0.07 -0.18 -0.04 7.19 6.90 3iaaA1 ARG 121 H 0.10 0.18 -0.59 -0.55 8.46 7.60 3iaaA1 ARG 121 HA 0.06 0.00 0.36 -0.75 4.34 4.01 3iaaA1 ARG 121 HB2 0.08 0.18 0.10 -0.04 1.90 2.22 3iaaA1 ARG 121 HB3 0.05 -0.12 0.23 -0.04 1.80 1.93 3iaaA1 ARG 121 HG2 0.04 0.01 0.05 -0.04 1.67 1.73 3iaaA1 ARG 121 HG3 0.06 0.12 -0.19 -0.04 1.67 1.62 3iaaA1 ARG 121 HD2 0.03 -0.07 0.03 -0.04 3.22 3.17 3iaaA1 ARG 121 HD3 0.03 -0.07 0.00 -0.04 3.22 3.15 3iaaA1 ARG 122 H 0.14 0.42 0.08 -0.55 8.46 8.55 3iaaA1 ARG 122 HA 0.08 0.22 0.89 -0.75 4.34 4.77 3iaaA1 ARG 122 HB2 0.24 -0.14 -0.06 -0.04 1.90 1.90 3iaaA1 ARG 122 HB3 0.13 0.07 -0.13 -0.04 1.80 1.83 3iaaA1 ARG 122 HG2 0.20 -0.01 -0.39 -0.04 1.67 1.43 3iaaA1 ARG 122 HG3 0.13 0.15 -0.12 -0.04 1.67 1.79 3iaaA1 ARG 122 HD2 0.04 0.12 0.06 -0.04 3.22 3.40 3iaaA1 ARG 122 HD3 0.06 0.05 0.02 -0.04 3.22 3.31 3iaaA1 PRO 123 HA 0.09 0.01 0.60 -0.51 4.44 4.62 3iaaA1 PRO 123 HB2 0.06 -0.02 -0.02 -0.04 2.28 2.26 3iaaA1 PRO 123 HB3 -0.15 -0.02 0.11 -0.04 2.02 1.92 3iaaA1 PRO 123 HG2 -0.07 0.07 0.14 -0.04 2.03 2.13 3iaaA1 PRO 123 HG3 -0.07 0.00 0.12 -0.04 2.03 2.04 3iaaA1 PRO 123 HD2 0.04 0.43 0.34 -0.04 3.68 4.45 3iaaA1 PRO 123 HD3 0.02 0.18 0.29 -0.04 3.65 4.10 3iaaA1 ALA 124 H 0.23 0.12 0.24 -0.55 8.40 8.44 3iaaA1 ALA 124 HA 0.15 0.25 1.05 -0.75 4.34 5.04 3iaaA1 ALA 124 HB3 0.26 -0.01 0.02 -0.04 1.41 1.63 3iaaA1 VAL 125 H -0.06 0.77 0.45 -0.55 8.24 8.86 3iaaA1 VAL 125 HA -0.32 0.19 0.92 -0.75 4.13 4.17 3iaaA1 VAL 125 HB -0.17 -0.07 0.01 -0.04 2.12 1.85 3iaaA1 VAL 125 HG13 -0.30 0.00 -0.23 -0.04 0.97 0.41 3iaaA1 VAL 125 HG23 -0.28 0.00 -0.30 -0.04 0.95 0.32 3iaaA1 ARG 126 H -0.38 0.68 0.40 -0.55 8.46 8.61 3iaaA1 ARG 126 HA -0.82 0.32 1.00 -0.75 4.34 4.09 3iaaA1 ARG 126 HB2 -0.36 -0.04 0.08 -0.04 1.90 1.54 3iaaA1 ARG 126 HB3 -0.27 -0.01 0.15 -0.04 1.80 1.62 3iaaA1 ARG 126 HG2 -0.11 -0.06 -0.17 -0.04 1.67 1.28 3iaaA1 ARG 126 HG3 -0.18 0.08 0.02 -0.04 1.67 1.55 3iaaA1 ARG 126 HD2 0.14 0.03 -0.01 -0.04 3.22 3.34 3iaaA1 ARG 126 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.13 3iaaA1 LEU 127 H -0.18 0.57 0.41 -0.55 8.37 8.62 3iaaA1 LEU 127 HA -0.17 0.34 1.07 -0.75 4.35 4.83 3iaaA1 LEU 127 HB2 0.05 -0.16 0.00 -0.04 1.64 1.49 3iaaA1 LEU 127 HB3 0.17 0.03 -0.04 -0.04 1.64 1.76 3iaaA1 LEU 127 HG -0.13 0.07 -0.40 -0.04 1.64 1.14 3iaaA1 LEU 127 HD13 0.01 -0.01 -0.23 -0.04 0.93 0.66 3iaaA1 LEU 127 HD23 -0.10 0.04 -0.23 -0.04 0.89 0.56 3iaaA1 SER 128 H -0.15 0.81 0.32 -0.55 8.46 8.88 3iaaA1 SER 128 HA 0.07 -0.01 1.06 -0.75 4.49 4.85 3iaaA1 SER 128 HB2 -0.09 0.00 0.06 -0.04 3.95 3.88 3iaaA1 SER 128 HB3 -0.00 0.13 -0.22 -0.04 3.93 3.79 3iaaA1 ALA 129 H 0.14 0.05 0.13 -0.55 8.40 8.18 3iaaA1 ALA 129 HA 0.31 0.16 0.72 -0.75 4.34 4.77 3iaaA1 ALA 129 HB3 0.10 0.01 0.10 -0.04 1.41 1.57 3iaaA1 ALA 130 H 0.03 -0.08 -0.14 -0.55 8.40 7.67 3iaaA1 ALA 130 HA -0.20 0.27 0.68 -0.75 4.34 4.34 3iaaA1 ALA 130 HB3 -0.23 -0.03 0.10 -0.04 1.41 1.21 3iaaA1 PHE 131 H -0.84 0.09 0.06 -0.55 8.34 7.10 3iaaA1 PHE 131 HA -0.14 0.08 0.39 -0.75 4.62 4.19 3iaaA1 PHE 131 HB2 -0.57 -0.07 0.06 -0.04 3.15 2.53 3iaaA1 PHE 131 HB3 -0.05 0.14 0.03 -0.04 3.06 3.14 3iaaA1 PHE 131 HD2 -0.20 -0.03 0.04 -0.04 7.28 7.05 3iaaA1 PHE 131 HE2 -0.24 0.09 -0.09 -0.04 7.38 7.11 3iaaA1 PHE 131 HZ -0.39 0.06 -0.07 -0.04 7.32 6.88 3iaaA1 ALA 132 H 0.07 0.11 0.08 -0.55 8.40 8.11 3iaaA1 ALA 132 HA 0.11 0.11 0.68 -0.75 4.34 4.48 3iaaA1 ALA 132 HB3 -0.06 0.02 -0.02 -0.04 1.41 1.32 3iaaA1 SER 133 H 0.29 0.22 0.15 -0.55 8.46 8.58 3iaaA1 SER 133 HA 0.31 0.28 1.01 -0.75 4.49 5.34 3iaaA1 SER 133 HB2 0.09 0.06 0.08 -0.04 3.95 4.14 3iaaA1 SER 133 HB3 0.03 0.11 0.18 -0.04 3.93 4.22 3iaaA1 ASN 134 H 0.03 0.55 0.25 -0.55 8.53 8.81 3iaaA1 ASN 134 HA 0.07 0.20 0.43 -0.75 4.76 4.71 3iaaA1 ASN 134 HB2 -0.15 -0.09 0.23 -0.04 2.88 2.82 3iaaA1 ASN 134 HB3 -0.42 0.13 -0.06 -0.04 2.79 2.40 3iaaA1 ASN 134 HD21 -1.19 0.04 -0.31 -0.04 7.03 5.52 3iaaA1 ASN 134 HD22 -1.27 0.02 -0.12 -0.04 7.74 6.33 3iaaA1 GLU 135 H -0.06 0.18 0.13 -0.55 8.60 8.31 3iaaA1 GLU 135 HA -0.00 0.14 0.36 -0.75 4.29 4.03 3iaaA1 GLU 135 HB2 -0.01 0.00 0.07 -0.04 2.09 2.11 3iaaA1 GLU 135 HB3 0.01 0.02 0.07 -0.04 1.99 2.04 3iaaA1 GLU 135 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 3iaaA1 GLU 135 HG3 0.01 0.05 -0.01 -0.04 2.34 2.36 3iaaA1 HIS 136 H -0.03 -0.01 -0.22 -0.55 8.41 7.60 3iaaA1 HIS 136 HA -0.04 0.18 0.69 -0.75 4.63 4.71 3iaaA1 HIS 136 HB2 -0.09 0.01 0.02 -0.04 3.26 3.16 3iaaA1 HIS 136 HB3 -0.15 -0.01 0.03 -0.04 3.20 3.04 3iaaA1 HIS 136 HD2 -0.02 0.02 -0.16 -0.04 6.97 6.77 3iaaA1 HIS 136 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 3iaaA1 TYR 137 H 0.04 0.02 -0.11 -0.55 8.29 7.68 3iaaA1 TYR 137 HA -0.14 0.21 0.91 -0.75 4.56 4.79 3iaaA1 TYR 137 HB2 -0.04 0.04 -0.18 -0.04 3.06 2.84 3iaaA1 TYR 137 HB3 0.07 0.03 -0.01 -0.04 2.98 3.03 3iaaA1 TYR 137 HD2 0.04 0.10 -0.09 -0.04 7.15 7.17 3iaaA1 TYR 137 HE2 0.05 0.00 -0.12 -0.04 6.85 6.74 3iaaA1 SER 138 H -0.54 0.23 0.03 -0.55 8.46 7.63 3iaaA1 SER 138 HA -0.21 0.17 0.97 -0.75 4.49 4.66 3iaaA1 SER 138 HB2 -0.10 0.20 -0.07 -0.04 3.95 3.94 3iaaA1 SER 138 HB3 -0.17 0.03 0.11 -0.04 3.93 3.85 3iaaA1 PHE 139 H -0.06 0.28 -0.03 -0.55 8.34 7.98 3iaaA1 PHE 139 HA -0.11 0.07 0.38 -0.75 4.62 4.21 3iaaA1 PHE 139 HB2 0.23 0.12 -0.10 -0.04 3.15 3.37 3iaaA1 PHE 139 HB3 0.06 -0.03 -0.01 -0.04 3.06 3.04 3iaaA1 PHE 139 HD2 0.27 -0.01 -0.00 -0.04 7.28 7.50 3iaaA1 PHE 139 HE2 0.27 -0.02 0.03 -0.04 7.38 7.62 3iaaA1 PHE 139 HZ 0.17 0.13 0.08 -0.04 7.32 7.65 3iaaA1 SER 140 H -0.02 0.07 -0.22 -0.55 8.46 7.75 3iaaA1 SER 140 HA -0.11 0.08 0.33 -0.75 4.49 4.04 3iaaA1 SER 140 HB2 -0.01 -0.07 0.05 -0.04 3.95 3.88 3iaaA1 SER 140 HB3 0.07 0.04 -0.03 -0.04 3.93 3.97 3iaaA1 GLN 141 H -0.07 0.04 -0.16 -0.55 8.47 7.73 3iaaA1 GLN 141 HA -0.02 0.02 0.34 -0.75 4.36 3.94 3iaaA1 GLN 141 HB2 -0.03 -0.03 0.07 -0.04 2.15 2.12 3iaaA1 GLN 141 HB3 -0.10 0.06 0.07 -0.04 2.02 2.01 3iaaA1 GLN 141 HG2 -0.05 0.03 -0.29 -0.04 2.40 2.05 3iaaA1 GLN 141 HG3 -0.04 -0.03 0.02 -0.04 2.39 2.30 3iaaA1 GLN 141 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.87 3iaaA1 GLN 141 HE22 -0.04 0.00 -0.07 -0.04 7.69 7.55 3iaaA1 ASP 142 H -0.13 0.37 -0.42 -0.55 8.40 7.67 3iaaA1 ASP 142 HA -0.01 -0.01 0.27 -0.75 4.63 4.12 3iaaA1 ASP 142 HB2 -0.04 0.09 0.11 -0.04 2.71 2.83 3iaaA1 ASP 142 HB3 0.03 0.07 0.14 -0.04 2.70 2.90 3iaaA1 VAL 144 HA -0.11 -0.13 0.29 -0.75 4.13 3.42 3iaaA1 VAL 144 HB -0.04 0.03 0.06 -0.04 2.12 2.13 3iaaA1 VAL 144 HG13 -0.05 -0.01 -0.37 -0.04 0.97 0.49 3iaaA1 VAL 144 HG23 0.02 -0.01 0.00 -0.04 0.95 0.91 3iaaA1 THR 145 H -0.05 0.78 -0.51 -0.55 8.28 7.95 3iaaA1 THR 145 HA -0.05 -0.01 0.41 -0.75 4.39 3.99 3iaaA1 THR 145 HB -0.02 0.12 0.16 -0.04 4.32 4.53 3iaaA1 THR 145 HG23 -0.02 -0.03 -0.12 -0.04 1.22 1.02 3iaaA1 LEU 146 H -0.04 0.51 0.29 -0.55 8.37 8.59 3iaaA1 LEU 146 HA -0.01 0.09 0.46 -0.75 4.35 4.13 3iaaA1 LEU 146 HB2 0.10 0.05 0.07 -0.04 1.64 1.82 3iaaA1 LEU 146 HB3 0.10 -0.13 0.08 -0.04 1.64 1.64 3iaaA1 LEU 146 HG 0.03 0.11 0.09 -0.04 1.64 1.82 3iaaA1 LEU 146 HD13 0.08 -0.02 0.03 -0.04 0.93 0.98 3iaaA1 LEU 146 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 3iaaA1 ALA 147 H -0.26 0.18 -0.24 -0.55 8.40 7.54 3iaaA1 ALA 147 HA -0.41 0.03 0.62 -0.75 4.34 3.83 3iaaA1 ALA 147 HB3 -1.25 -0.01 0.06 -0.04 1.41 0.16 3iaaA1 GLY 148 H -0.13 0.38 -0.23 -0.55 8.43 7.90 3iaaA1 GLY 148 HA2 -0.06 0.05 0.29 -0.51 4.01 3.78 3iaaA1 GLY 148 HA3 -0.06 0.04 0.48 -0.51 4.01 3.96 3iaaA1 THR 149 H -0.11 0.05 -0.15 -0.55 8.28 7.52 3iaaA1 THR 149 HA -0.02 0.16 0.56 -0.75 4.39 4.34 3iaaA1 THR 149 HB 0.03 0.11 0.22 -0.04 4.32 4.65 3iaaA1 THR 149 HG23 -0.07 -0.04 -0.13 -0.04 1.22 0.93 3iaaA1 ILE 150 H 0.05 0.42 0.24 -0.55 8.25 8.41 3iaaA1 ILE 150 HA -0.05 0.10 0.64 -0.75 4.18 4.12 3iaaA1 ILE 150 HB -0.09 0.02 -0.06 -0.04 1.89 1.72 3iaaA1 ILE 150 HG12 -0.02 -0.10 -0.06 -0.04 1.49 1.27 3iaaA1 ILE 150 HG13 0.05 0.27 0.12 -0.04 1.21 1.61 3iaaA1 ILE 150 HG23 -0.03 0.00 0.03 -0.04 0.93 0.89 3iaaA1 ILE 150 HD13 -0.14 -0.03 -0.34 -0.04 0.88 0.32 3iaaA1 ASP 151 H -0.11 0.12 0.10 -0.55 8.40 7.96 3iaaA1 ASP 151 HA -0.20 0.19 0.49 -0.75 4.63 4.36 3iaaA1 ASP 151 HB2 -0.12 0.11 0.11 -0.04 2.71 2.77 3iaaA1 ASP 151 HB3 -0.17 -0.10 0.08 -0.04 2.70 2.47 3iaaA1 PRO 152 HA -1.06 0.08 0.28 -0.51 4.44 3.24 3iaaA1 PRO 152 HB2 -1.45 0.01 -0.04 -0.04 2.28 0.76 3iaaA1 PRO 152 HB3 -1.95 0.04 0.08 -0.04 2.02 0.15 3iaaA1 PRO 152 HG2 -0.36 0.06 0.06 -0.04 2.03 1.75 3iaaA1 PRO 152 HG3 -0.70 0.11 0.10 -0.04 2.03 1.50 3iaaA1 PRO 152 HD2 -0.43 0.04 0.15 -0.04 3.68 3.40 3iaaA1 PRO 152 HD3 -0.28 0.25 0.25 -0.04 3.65 3.84 3iaaA1 LEU 153 H -0.53 0.14 -0.40 -0.55 8.37 7.04 3iaaA1 LEU 153 HA -0.22 0.12 0.56 -0.75 4.35 4.05 3iaaA1 LEU 153 HB2 -0.30 0.02 -0.05 -0.04 1.64 1.27 3iaaA1 LEU 153 HB3 -0.19 0.00 0.05 -0.04 1.64 1.46 3iaaA1 LEU 153 HG -0.89 0.01 -0.08 -0.04 1.64 0.64 3iaaA1 LEU 153 HD13 -0.20 0.01 -0.08 -0.04 0.93 0.62 3iaaA1 LEU 153 HD23 -0.25 0.01 -0.14 -0.04 0.89 0.47 3iaaA1 ASP 154 H -0.26 0.63 -0.41 -0.55 8.40 7.81 3iaaA1 ASP 154 HA -0.10 0.14 0.74 -0.75 4.63 4.65 3iaaA1 ASP 154 HB2 -0.15 0.13 0.10 -0.04 2.71 2.75 3iaaA1 ASP 154 HB3 -0.09 -0.03 0.09 -0.04 2.70 2.63 3iaaA1 LEU 155 H -0.17 0.28 -0.52 -0.55 8.37 7.41 3iaaA1 LEU 155 HA -0.05 0.22 0.84 -0.75 4.35 4.60 3iaaA1 LEU 155 HB2 -0.14 0.07 -0.10 -0.04 1.64 1.43 3iaaA1 LEU 155 HB3 -0.17 0.18 0.18 -0.04 1.64 1.79 3iaaA1 LEU 155 HG 0.04 -0.27 -0.14 -0.04 1.64 1.23 3iaaA1 LEU 155 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 3iaaA1 LEU 155 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91 3iaaA1 PRO 156 HA -0.01 0.07 0.24 -0.51 4.44 4.23 3iaaA1 PRO 156 HB2 -0.00 -0.03 0.10 -0.04 2.28 2.31 3iaaA1 PRO 156 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 3iaaA1 PRO 156 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 3iaaA1 PRO 156 HG3 -0.02 0.09 0.05 -0.04 2.03 2.11 3iaaA1 PRO 156 HD2 -0.02 0.06 0.20 -0.04 3.68 3.89 3iaaA1 PRO 156 HD3 -0.03 0.48 0.13 -0.04 3.65 4.18 3iaaA1 VAL 157 H 0.02 0.15 -0.12 -0.55 8.24 7.74 3iaaA1 VAL 157 HA 0.01 0.06 0.32 -0.75 4.13 3.76 3iaaA1 VAL 157 HB 0.02 0.02 0.09 -0.04 2.12 2.20 3iaaA1 VAL 157 HG13 0.06 0.01 -0.04 -0.04 0.97 0.96 3iaaA1 VAL 157 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 3iaaA1 PHE 158 H 0.14 0.25 -0.29 -0.55 8.34 7.89 3iaaA1 PHE 158 HA -0.02 0.04 0.45 -0.75 4.62 4.33 3iaaA1 PHE 158 HB2 -0.06 -0.09 0.08 -0.04 3.15 3.03 3iaaA1 PHE 158 HB3 -0.15 0.32 0.23 -0.04 3.06 3.42 3iaaA1 PHE 158 HD2 -0.10 -0.00 -0.29 -0.04 7.28 6.85 3iaaA1 PHE 158 HE2 -0.09 0.09 -0.07 -0.04 7.38 7.27 3iaaA1 PHE 158 HZ 0.55 0.02 -0.04 -0.04 7.32 7.80 3iaaA1 ARG 159 H 0.10 0.46 -0.01 -0.55 8.46 8.46 3iaaA1 ARG 159 HA 0.00 0.04 0.46 -0.75 4.34 4.09 3iaaA1 ARG 159 HB2 -0.02 -0.07 0.04 -0.04 1.90 1.82 3iaaA1 ARG 159 HB3 -0.00 0.03 0.07 -0.04 1.80 1.86 3iaaA1 ARG 159 HG2 -0.01 0.00 -0.11 -0.04 1.67 1.51 3iaaA1 ARG 159 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.62 3iaaA1 ARG 159 HD2 -0.03 -0.06 -0.06 -0.04 3.22 3.04 3iaaA1 ARG 159 HD3 -0.04 0.14 -0.03 -0.04 3.22 3.24 3iaaA1 ASP 160 H -0.01 0.75 -0.06 -0.55 8.40 8.53 3iaaA1 ASP 160 HA -0.03 -0.00 0.42 -0.75 4.63 4.27 3iaaA1 ASP 160 HB2 -0.02 0.07 0.10 -0.04 2.71 2.82 3iaaA1 ASP 160 HB3 -0.02 -0.02 -0.02 -0.04 2.70 2.59 3iaaA1 THR 161 H -0.08 0.51 -0.18 -0.55 8.28 7.99 3iaaA1 THR 161 HA -0.07 0.01 0.43 -0.75 4.39 4.01 3iaaA1 THR 161 HB -0.22 0.12 0.15 -0.04 4.32 4.32 3iaaA1 THR 161 HG23 -0.10 -0.02 -0.05 -0.04 1.22 1.01 3iaaA1 LEU 162 H -0.20 0.47 -0.21 -0.55 8.37 7.88 3iaaA1 LEU 162 HA -0.14 0.02 0.43 -0.75 4.35 3.91 3iaaA1 LEU 162 HB2 -0.30 0.09 0.13 -0.04 1.64 1.52 3iaaA1 LEU 162 HB3 -0.08 0.03 0.18 -0.04 1.64 1.73 3iaaA1 LEU 162 HG 0.01 -0.02 -0.10 -0.04 1.64 1.50 3iaaA1 LEU 162 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.83 3iaaA1 LEU 162 HD23 0.26 -0.01 -0.04 -0.04 0.89 1.07 3iaaA1 ARG 163 H -0.06 0.91 0.05 -0.55 8.46 8.81 3iaaA1 ARG 163 HA -0.02 -0.03 0.42 -0.75 4.34 3.96 3iaaA1 ARG 163 HB2 -0.02 0.01 0.13 -0.04 1.90 1.98 3iaaA1 ARG 163 HB3 -0.03 0.09 0.19 -0.04 1.80 2.01 3iaaA1 ARG 163 HG2 -0.02 0.02 -0.17 -0.04 1.67 1.46 3iaaA1 ARG 163 HG3 -0.01 -0.08 0.04 -0.04 1.67 1.58 3iaaA1 ARG 163 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3iaaA1 ARG 163 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.11 3iaaA1 ASP 164 H -0.04 0.69 -0.10 -0.55 8.40 8.40 3iaaA1 ASP 164 HA -0.02 -0.01 0.40 -0.75 4.63 4.25 3iaaA1 ASP 164 HB2 -0.03 0.09 0.12 -0.04 2.71 2.84 3iaaA1 ASP 164 HB3 -0.02 -0.05 0.04 -0.04 2.70 2.63 3iaaA1 LEU 165 H -0.05 0.54 -0.21 -0.55 8.37 8.11 3iaaA1 LEU 165 HA 0.03 -0.01 0.40 -0.75 4.35 4.02 3iaaA1 LEU 165 HB2 -0.08 0.12 0.16 -0.04 1.64 1.80 3iaaA1 LEU 165 HB3 -0.10 0.09 0.15 -0.04 1.64 1.73 3iaaA1 LEU 165 HG -0.21 0.02 -0.11 -0.04 1.64 1.29 3iaaA1 LEU 165 HD13 -0.05 -0.02 0.00 -0.04 0.93 0.83 3iaaA1 LEU 165 HD23 -0.19 -0.02 -0.08 -0.04 0.89 0.56 3iaaA1 LEU 166 H -0.04 0.60 -0.11 -0.55 8.37 8.27 3iaaA1 LEU 166 HA -0.04 0.01 0.39 -0.75 4.35 3.95 3iaaA1 LEU 166 HB2 -0.03 0.08 0.16 -0.04 1.64 1.81 3iaaA1 LEU 166 HB3 -0.02 0.05 -0.07 -0.04 1.64 1.57 3iaaA1 LEU 166 HG -0.05 -0.01 -0.00 -0.04 1.64 1.54 3iaaA1 LEU 166 HD13 -0.10 0.02 -0.04 -0.04 0.93 0.76 3iaaA1 LEU 166 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.75 3iaaA1 ALA 167 H -0.01 0.48 -0.15 -0.55 8.40 8.17 3iaaA1 ALA 167 HA -0.01 0.09 0.41 -0.75 4.34 4.08 3iaaA1 ALA 167 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.43 3iaaA1 GLU 168 H 0.01 0.74 0.03 -0.55 8.60 8.84 3iaaA1 GLU 168 HA -0.04 -0.01 0.39 -0.75 4.29 3.87 3iaaA1 GLU 168 HB2 -0.06 -0.08 0.12 -0.04 2.09 2.03 3iaaA1 GLU 168 HB3 -0.01 0.03 0.14 -0.04 1.99 2.10 3iaaA1 GLU 168 HG2 0.15 0.25 0.09 -0.04 2.34 2.79 3iaaA1 GLU 168 HG3 -0.09 -0.00 -0.36 -0.04 2.34 1.85 3iaaA1 HIS 169 H 0.08 0.20 -0.90 -0.55 8.41 7.25 3iaaA1 HIS 169 HA -0.07 0.16 0.86 -0.75 4.63 4.83 3iaaA1 HIS 169 HB2 -0.09 0.20 0.12 -0.04 3.26 3.45 3iaaA1 HIS 169 HB3 -0.11 -0.08 0.18 -0.04 3.20 3.15 3iaaA1 HIS 169 HD2 -0.08 0.06 -0.05 -0.04 6.97 6.86 3iaaA1 HIS 169 HE1 -0.12 -0.02 -0.05 -0.04 7.75 7.51 3iaaA1 GLY 170 H -0.00 0.50 -0.24 -0.55 8.43 8.14 3iaaA1 GLY 170 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 3iaaA1 GLY 170 HA3 -0.02 0.04 0.24 -0.51 4.01 3.77 3iaaA1 LEU 171 H 0.00 0.16 -0.69 -0.55 8.37 7.30 3iaaA1 LEU 171 HA -0.03 -0.01 0.31 -0.75 4.35 3.87 3iaaA1 LEU 171 HB2 -0.06 0.06 0.07 -0.04 1.64 1.68 3iaaA1 LEU 171 HB3 -0.04 -0.04 0.09 -0.04 1.64 1.61 3iaaA1 LEU 171 HG -0.05 -0.08 -0.19 -0.04 1.64 1.28 3iaaA1 LEU 171 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.76 3iaaA1 LEU 171 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.67 3iaaA1 SER 172 H -0.01 0.15 0.13 -0.55 8.46 8.18 3iaaA1 SER 172 HA -0.00 0.12 0.64 -0.75 4.49 4.49 3iaaA1 SER 172 HB2 0.00 -0.07 0.18 -0.04 3.95 4.02 3iaaA1 SER 172 HB3 -0.00 0.10 0.14 -0.04 3.93 4.13 3iaaA1 ARG 173 H -0.01 0.49 -0.53 -0.55 8.46 7.86 3iaaA1 ARG 173 HA 0.01 0.08 0.78 -0.75 4.34 4.45 3iaaA1 ARG 173 HB2 -0.02 0.08 -0.27 -0.04 1.90 1.65 3iaaA1 ARG 173 HB3 -0.04 0.00 -0.11 -0.04 1.80 1.62 3iaaA1 ARG 173 HG2 0.03 0.03 -0.44 -0.04 1.67 1.25 3iaaA1 ARG 173 HG3 0.03 -0.01 -0.20 -0.04 1.67 1.46 3iaaA1 ARG 173 HD2 -0.07 -0.03 -0.11 -0.04 3.22 2.96 3iaaA1 ARG 173 HD3 -0.04 0.06 -0.24 -0.04 3.22 2.96 3iaaA1 SER 174 H 0.03 0.13 0.05 -0.55 8.46 8.13 3iaaA1 SER 174 HA 0.02 0.13 0.22 -0.75 4.49 4.11 3iaaA1 SER 174 HB2 0.03 -0.01 0.12 -0.04 3.95 4.04 3iaaA1 SER 174 HB3 0.03 0.13 0.11 -0.04 3.93 4.15 3iaaA1 VAL 175 H 0.03 0.16 0.15 -0.55 8.24 8.03 3iaaA1 VAL 175 HA 0.07 0.19 0.33 -0.75 4.13 3.96 3iaaA1 VAL 175 HB 0.02 -0.05 0.12 -0.04 2.12 2.16 3iaaA1 VAL 175 HG13 0.04 0.01 -0.10 -0.04 0.97 0.87 3iaaA1 VAL 175 HG23 0.00 0.03 0.04 -0.04 0.95 0.98 3iaaA1 VAL 176 H 0.06 0.06 -0.15 -0.55 8.24 7.66 3iaaA1 VAL 176 HA 0.15 0.12 0.41 -0.75 4.13 4.05 3iaaA1 VAL 176 HB 0.03 0.00 0.04 -0.04 2.12 2.15 3iaaA1 VAL 176 HG13 0.05 0.01 -0.07 -0.04 0.97 0.92 3iaaA1 VAL 176 HG23 0.07 0.03 -0.09 -0.04 0.95 0.91 3iaaA1 ASP 177 H 0.09 -0.00 -0.30 -0.55 8.40 7.64 3iaaA1 ASP 177 HA 0.13 0.10 0.32 -0.75 4.63 4.42 3iaaA1 ASP 177 HB2 0.07 -0.01 -0.04 -0.04 2.71 2.70 3iaaA1 ASP 177 HB3 0.10 0.09 -0.09 -0.04 2.70 2.76 3iaaA1 CYS 178 H 0.12 0.61 -0.36 -0.55 8.50 8.33 3iaaA1 CYS 178 HA 0.08 0.05 0.36 -0.75 4.58 4.31 3iaaA1 CYS 178 HB2 0.03 0.10 -0.06 -0.04 2.97 3.00 3iaaA1 CYS 178 HB3 0.13 0.06 0.09 -0.04 2.97 3.21 3iaaA1 TRP 179 H 0.39 0.38 -0.22 -0.55 7.97 7.98 3iaaA1 TRP 179 HA 0.41 0.02 0.30 -0.75 4.62 4.59 3iaaA1 TRP 179 HB2 0.15 0.05 0.10 -0.04 3.23 3.49 3iaaA1 TRP 179 HB3 0.11 0.03 0.09 -0.04 3.23 3.42 3iaaA1 TRP 179 HD1 0.04 0.03 -0.21 -0.04 7.22 7.05 3iaaA1 TRP 179 HE1 -0.03 -0.04 -0.05 -0.04 10.20 10.04 3iaaA1 TRP 179 HE3 0.26 0.03 -0.03 -0.04 7.59 7.81 3iaaA1 TRP 179 HZ2 -0.09 0.00 -0.01 -0.04 7.44 7.30 3iaaA1 TRP 179 HZ3 0.56 -0.01 -0.03 -0.04 7.13 7.60 3iaaA1 TRP 179 HH2 0.08 0.01 -0.01 -0.04 7.19 7.23 3iaaA1 ASN 180 H 0.29 0.38 -0.39 -0.55 8.53 8.27 3iaaA1 ASN 180 HA 0.07 0.13 0.68 -0.75 4.76 4.89 3iaaA1 ASN 180 HB2 0.16 0.07 0.03 -0.04 2.88 3.09 3iaaA1 ASN 180 HB3 0.10 -0.04 0.09 -0.04 2.79 2.90 3iaaA1 ASN 180 HD21 0.23 -0.09 -0.10 -0.04 7.03 7.03 3iaaA1 ASN 180 HD22 0.11 0.05 -0.06 -0.04 7.74 7.79 3iaaA1 HIS 181 H 0.27 0.29 -0.61 -0.55 8.41 7.82 3iaaA1 HIS 181 HA 0.08 -0.02 0.38 -0.75 4.63 4.31 3iaaA1 HIS 181 HB2 0.11 0.10 0.12 -0.04 3.26 3.54 3iaaA1 HIS 181 HB3 0.15 0.04 0.05 -0.04 3.20 3.40 3iaaA1 HIS 181 HD2 0.16 -0.06 -0.28 -0.04 6.97 6.74 3iaaA1 HIS 181 HE1 0.05 -0.02 -0.06 -0.04 7.75 7.67 3iaaA1 VAL 182 H -0.32 0.14 0.15 -0.55 8.24 7.66 3iaaA1 VAL 182 HA -0.08 0.13 0.89 -0.75 4.13 4.31 3iaaA1 VAL 182 HB -0.09 -0.05 0.13 -0.04 2.12 2.07 3iaaA1 VAL 182 HG13 0.03 0.05 -0.07 -0.04 0.97 0.94 3iaaA1 VAL 182 HG23 0.04 0.02 -0.08 -0.04 0.95 0.89 3iaaA1 GLU 183 H -0.12 0.11 0.06 -0.55 8.60 8.10 3iaaA1 GLU 183 HA -0.03 0.09 0.45 -0.75 4.29 4.05 3iaaA1 GLU 183 HB2 0.04 0.00 0.04 -0.04 2.09 2.13 3iaaA1 GLU 183 HB3 -0.19 0.08 0.00 -0.04 1.99 1.84 3iaaA1 GLU 183 HG2 -0.10 -0.05 -0.24 -0.04 2.34 1.91 3iaaA1 GLU 183 HG3 -0.07 -0.04 0.05 -0.04 2.34 2.24 3iaaA1 GLN 184 H 0.01 0.14 0.19 -0.55 8.47 8.26 3iaaA1 GLN 184 HA -0.07 0.07 0.46 -0.75 4.36 4.06 3iaaA1 GLN 184 HB2 0.21 0.04 0.15 -0.04 2.15 2.51 3iaaA1 GLN 184 HB3 0.14 0.01 0.11 -0.04 2.02 2.23 3iaaA1 GLN 184 HG2 0.05 -0.01 0.05 -0.04 2.40 2.44 3iaaA1 GLN 184 HG3 0.05 -0.02 0.07 -0.04 2.39 2.44 3iaaA1 GLN 184 HE21 0.07 0.03 0.01 -0.04 6.97 7.05 3iaaA1 GLN 184 HE22 0.07 -0.03 0.02 -0.04 7.69 7.71 3iaaA1 LEU 185 H -0.28 0.10 0.01 -0.55 8.37 7.66 3iaaA1 LEU 185 HA -0.37 0.32 0.74 -0.75 4.35 4.29 3iaaA1 LEU 185 HB2 -1.07 0.04 -0.04 -0.04 1.64 0.53 3iaaA1 LEU 185 HB3 -0.94 -0.03 0.12 -0.04 1.64 0.75 3iaaA1 LEU 185 HG -0.41 -0.07 -0.24 -0.04 1.64 0.88 3iaaA1 LEU 185 HD13 -0.23 0.01 -0.00 -0.04 0.93 0.67 3iaaA1 LEU 185 HD23 -0.44 -0.02 -0.16 -0.04 0.89 0.23 3iaaA1 ASN 186 H -0.40 0.47 0.24 -0.55 8.53 8.29 3iaaA1 ASN 186 HA -0.35 0.22 1.03 -0.75 4.76 4.90 3iaaA1 ASN 186 HB2 -0.52 -0.08 0.11 -0.04 2.88 2.35 3iaaA1 ASN 186 HB3 -0.24 -0.05 -0.08 -0.04 2.79 2.38 3iaaA1 ASN 186 HD21 -0.71 0.25 -0.28 -0.04 7.03 6.25 3iaaA1 ASN 186 HD22 -0.93 0.63 -0.27 -0.04 7.74 7.13 3iaaA1 LEU 187 H -0.31 0.64 0.28 -0.55 8.37 8.45 3iaaA1 LEU 187 HA -0.35 0.24 1.00 -0.75 4.35 4.48 3iaaA1 LEU 187 HB2 -0.29 0.03 0.15 -0.04 1.64 1.49 3iaaA1 LEU 187 HB3 -0.59 -0.04 -0.02 -0.04 1.64 0.95 3iaaA1 LEU 187 HG -0.25 0.04 0.04 -0.04 1.64 1.43 3iaaA1 LEU 187 HD13 -0.21 0.03 -0.12 -0.04 0.93 0.59 3iaaA1 LEU 187 HD23 -0.10 -0.00 -0.08 -0.04 0.89 0.66 3iaaA1 VAL 188 H -0.46 0.58 0.24 -0.55 8.24 8.04 3iaaA1 VAL 188 HA -0.36 0.20 1.07 -0.75 4.13 4.29 3iaaA1 VAL 188 HB -0.70 -0.02 0.03 -0.04 2.12 1.39 3iaaA1 VAL 188 HG13 -0.12 -0.02 -0.13 -0.04 0.97 0.67 3iaaA1 VAL 188 HG23 -0.49 0.01 -0.28 -0.04 0.95 0.15 3iaaA1 PHE 189 H -0.09 0.69 0.18 -0.55 8.34 8.57 3iaaA1 PHE 189 HA -0.01 0.23 0.41 -0.75 4.62 4.50 3iaaA1 PHE 189 HB2 -0.02 0.02 0.18 -0.04 3.15 3.29 3iaaA1 PHE 189 HB3 0.00 -0.03 0.01 -0.04 3.06 3.00 3iaaA1 PHE 189 HD2 -0.02 0.15 -0.19 -0.04 7.28 7.17 3iaaA1 PHE 189 HE2 -0.02 -0.04 -0.18 -0.04 7.38 7.09 3iaaA1 PHE 189 HZ -0.03 -0.02 -0.19 -0.04 7.32 7.04 3iaaA1 VAL 190 H 0.07 0.45 -0.50 -0.55 8.24 7.70 3iaaA1 VAL 190 HA 0.09 0.19 0.56 -0.75 4.13 4.22 3iaaA1 VAL 190 HB 0.15 -0.09 -0.26 -0.04 2.12 1.88 3iaaA1 VAL 190 HG13 0.23 0.03 -0.27 -0.04 0.97 0.92 3iaaA1 VAL 190 HG23 -0.03 -0.00 -0.47 -0.04 0.95 0.41 3iaaA1 PRO 191 HA 0.08 0.22 0.55 -0.51 4.44 4.78 3iaaA1 PRO 191 HB2 0.05 -0.15 -0.07 -0.04 2.28 2.06 3iaaA1 PRO 191 HB3 0.06 0.16 -0.17 -0.04 2.02 2.03 3iaaA1 PRO 191 HG2 0.02 0.08 -0.05 -0.04 2.03 2.05 3iaaA1 PRO 191 HG3 0.06 0.14 -0.02 -0.04 2.03 2.17 3iaaA1 PRO 191 HD2 0.05 0.09 0.11 -0.04 3.68 3.88 3iaaA1 PRO 191 HD3 0.05 0.19 0.07 -0.04 3.65 3.92 3iaaA1 LYS 192 H -0.10 0.30 0.16 -0.55 8.42 8.22 3iaaA1 LYS 192 HA -1.02 0.03 0.29 -0.75 4.32 2.87 3iaaA1 LYS 192 HB2 -0.82 0.04 0.12 -0.04 1.87 1.17 3iaaA1 LYS 192 HB3 -0.28 0.02 0.09 -0.04 1.79 1.59 3iaaA1 LYS 192 HG2 -0.33 -0.02 -0.35 -0.04 1.46 0.72 3iaaA1 LYS 192 HG3 -0.67 -0.02 -0.00 -0.04 1.46 0.73 3iaaA1 LYS 192 HD2 -0.15 -0.01 -0.06 -0.04 1.69 1.43 3iaaA1 LYS 192 HD3 -0.15 -0.01 -0.16 -0.04 1.68 1.32 3iaaA1 LYS 192 HE2 -0.24 0.04 0.00 -0.04 2.99 2.75 3iaaA1 LYS 192 HE3 -0.08 -0.04 0.02 -0.04 2.99 2.84 3iaaA1 ALA 193 H -0.19 0.06 -0.44 -0.55 8.40 7.28 3iaaA1 ALA 193 HA -0.23 0.06 0.35 -0.75 4.34 3.77 3iaaA1 ALA 193 HB3 -0.46 0.01 -0.04 -0.04 1.41 0.88 3iaaA1 PHE 194 H 0.07 0.35 -0.36 -0.55 8.34 7.84 3iaaA1 PHE 194 HA -0.02 0.14 0.52 -0.75 4.62 4.50 3iaaA1 PHE 194 HB2 -0.01 -0.02 -0.04 -0.04 3.15 3.04 3iaaA1 PHE 194 HB3 -0.01 0.03 -0.05 -0.04 3.06 3.00 3iaaA1 PHE 194 HD2 -0.03 0.02 -0.16 -0.04 7.28 7.07 3iaaA1 PHE 194 HE2 -0.08 -0.01 -0.16 -0.04 7.38 7.09 3iaaA1 PHE 194 HZ 0.04 -0.04 -0.13 -0.04 7.32 7.15 3iaaA1 GLN 195 H -0.04 0.25 -0.24 -0.55 8.47 7.89 3iaaA1 GLN 195 HA 0.24 -0.09 0.23 -0.75 4.36 4.00 3iaaA1 GLN 195 HB2 -0.04 -0.03 -0.07 -0.04 2.15 1.96 3iaaA1 GLN 195 HB3 -0.44 0.17 0.06 -0.04 2.02 1.78 3iaaA1 GLN 195 HG2 -0.69 -0.01 -0.17 -0.04 2.40 1.49 3iaaA1 GLN 195 HG3 -0.23 0.03 -0.77 -0.04 2.39 1.38 3iaaA1 GLN 195 HE21 0.12 0.06 0.02 -0.04 6.97 7.13 3iaaA1 GLN 195 HE22 0.04 0.53 -0.10 -0.04 7.69 8.12 3iaaA1 ILE 196 H -0.54 0.04 0.11 -0.55 8.25 7.31 3iaaA1 ILE 196 HA -0.40 0.10 0.51 -0.75 4.18 3.63 3iaaA1 ILE 196 HB -1.26 -0.06 0.12 -0.04 1.89 0.65 3iaaA1 ILE 196 HG12 -0.61 0.04 0.05 -0.04 1.49 0.93 3iaaA1 ILE 196 HG13 -1.25 0.06 0.08 -0.04 1.21 0.06 3iaaA1 ILE 196 HG23 -0.76 -0.01 -0.20 -0.04 0.93 -0.08 3iaaA1 ILE 196 HD13 -0.95 0.01 0.03 -0.04 0.88 -0.08 3iaaA1 ALA 197 H -0.17 0.19 0.18 -0.55 8.40 8.05 3iaaA1 ALA 197 HA -0.05 0.02 0.30 -0.75 4.34 3.85 3iaaA1 ALA 197 HB3 0.11 0.05 -0.02 -0.04 1.41 1.50 3iaaA1 GLY 198 H -0.12 0.44 -0.20 -0.55 8.43 8.01 3iaaA1 GLY 198 HA2 -0.14 -0.00 0.13 -0.51 4.01 3.49 3iaaA1 GLY 198 HA3 -0.24 0.30 0.24 -0.51 4.01 3.80 3iaaA1 ASP 199 H -0.06 0.05 -0.35 -0.55 8.40 7.49 3iaaA1 ASP 199 HA -0.05 0.11 0.30 -0.75 4.63 4.25 3iaaA1 ASP 199 HB2 -0.07 -0.04 -0.04 -0.04 2.71 2.52 3iaaA1 ASP 199 HB3 -0.06 0.01 0.03 -0.04 2.70 2.65 3iaaA1 THR 200 H 0.01 0.55 -0.45 -0.55 8.28 7.84 3iaaA1 THR 200 HA -0.11 0.10 0.52 -0.75 4.39 4.14 3iaaA1 THR 200 HB -0.25 -0.10 0.10 -0.04 4.32 4.03 3iaaA1 THR 200 HG23 -0.34 -0.02 -0.04 -0.04 1.22 0.77 3iaaA1 PHE 201 H 0.22 0.50 -0.26 -0.55 8.34 8.25 3iaaA1 PHE 201 HA -0.15 -0.01 0.85 -0.75 4.62 4.56 3iaaA1 PHE 201 HB2 0.00 0.19 0.13 -0.04 3.15 3.43 3iaaA1 PHE 201 HB3 -0.07 0.00 -0.04 -0.04 3.06 2.91 3iaaA1 PHE 201 HD2 -1.11 0.06 -0.12 -0.04 7.28 6.07 3iaaA1 PHE 201 HE2 -0.25 0.09 -0.42 -0.04 7.38 6.77 3iaaA1 PHE 201 HZ 0.07 0.13 -0.28 -0.04 7.32 7.20 3iaaA1 ASP 202 H 0.22 0.01 0.13 -0.55 8.40 8.21 3iaaA1 ASP 202 HA 0.14 0.29 0.72 -0.75 4.63 5.02 3iaaA1 ASP 202 HB2 0.11 -0.19 0.26 -0.04 2.71 2.84 3iaaA1 ASP 202 HB3 0.08 0.09 0.06 -0.04 2.70 2.89 3iaaA1 ASP 203 H 0.11 0.14 0.17 -0.55 8.40 8.27 3iaaA1 ASP 203 HA 0.12 0.26 0.53 -0.75 4.63 4.79 3iaaA1 ASP 203 HB2 0.06 -0.02 0.09 -0.04 2.71 2.80 3iaaA1 ASP 203 HB3 0.05 0.05 0.15 -0.04 2.70 2.91 3iaaA1 ARG 204 H 0.15 -0.04 -0.30 -0.55 8.46 7.71 3iaaA1 ARG 204 HA -0.12 0.30 0.63 -0.75 4.34 4.40 3iaaA1 ARG 204 HB2 -0.09 -0.12 -0.02 -0.04 1.90 1.63 3iaaA1 ARG 204 HB3 -0.41 0.12 -0.03 -0.04 1.80 1.44 3iaaA1 ARG 204 HG2 -0.06 0.18 0.12 -0.04 1.67 1.87 3iaaA1 ARG 204 HG3 0.02 -0.15 0.03 -0.04 1.67 1.53 3iaaA1 ARG 204 HD2 -0.07 0.15 -0.05 -0.04 3.22 3.20 3iaaA1 ARG 204 HD3 0.00 -0.03 0.00 -0.04 3.22 3.15 3iaaA1 PHE 205 H 0.27 0.32 -0.48 -0.55 8.34 7.90 3iaaA1 PHE 205 HA -0.19 0.15 0.95 -0.75 4.62 4.78 3iaaA1 PHE 205 HB2 0.19 0.12 -0.01 -0.04 3.15 3.41 3iaaA1 PHE 205 HB3 -0.47 -0.04 -0.11 -0.04 3.06 2.39 3iaaA1 PHE 205 HD2 -0.01 -0.05 -0.14 -0.04 7.28 7.04 3iaaA1 PHE 205 HE2 0.08 -0.05 -0.03 -0.04 7.38 7.34 3iaaA1 PHE 205 HZ 0.06 0.07 0.04 -0.04 7.32 7.46 3iaaA1 VAL 206 H -0.24 0.76 0.29 -0.55 8.24 8.49 3iaaA1 VAL 206 HA 0.03 0.17 0.97 -0.75 4.13 4.55 3iaaA1 VAL 206 HB -0.16 -0.01 0.19 -0.04 2.12 2.10 3iaaA1 VAL 206 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.73 3iaaA1 VAL 206 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.71 3iaaA1 PHE 207 H 0.30 0.21 0.08 -0.55 8.34 8.38 3iaaA1 PHE 207 HA -0.09 0.09 0.71 -0.75 4.62 4.57 3iaaA1 PHE 207 HB2 -0.04 -0.05 0.29 -0.04 3.15 3.31 3iaaA1 PHE 207 HB3 -0.05 0.26 0.25 -0.04 3.06 3.48 3iaaA1 PHE 207 HD2 -0.06 0.13 -0.11 -0.04 7.28 7.20 3iaaA1 PHE 207 HE2 -0.21 0.01 -0.11 -0.04 7.38 7.03 3iaaA1 PHE 207 HZ -1.24 -0.02 -0.11 -0.04 7.32 5.91 3iaaA1 VAL 208 H -0.13 0.35 0.37 -0.55 8.24 8.28 3iaaA1 VAL 208 HA 0.02 0.32 0.38 -0.75 4.13 4.10 3iaaA1 VAL 208 HB 0.00 0.04 -0.01 -0.04 2.12 2.11 3iaaA1 VAL 208 HG13 -0.09 0.02 -0.15 -0.04 0.97 0.71 3iaaA1 VAL 208 HG23 -0.13 0.06 -0.20 -0.04 0.95 0.64 3iaaA1 GLY 209 H 0.06 0.12 -0.28 -0.55 8.43 7.78 3iaaA1 GLY 209 HA2 0.10 -0.11 -0.20 -0.51 4.01 3.30 3iaaA1 GLY 209 HA3 0.09 0.15 0.27 -0.51 4.01 4.01 3iaaA1 PRO 210 HA 0.13 0.01 0.39 -0.51 4.44 4.46 3iaaA1 PRO 210 HB2 0.21 -0.02 -0.08 -0.04 2.28 2.34 3iaaA1 PRO 210 HB3 0.14 0.10 0.07 -0.04 2.02 2.30 3iaaA1 PRO 210 HG2 0.17 0.05 0.05 -0.04 2.03 2.26 3iaaA1 PRO 210 HG3 0.18 0.05 -0.01 -0.04 2.03 2.21 3iaaA1 PRO 210 HD2 0.10 0.09 0.15 -0.04 3.68 3.97 3iaaA1 PRO 210 HD3 0.08 0.15 0.02 -0.04 3.65 3.86 3iaaA1 CYS 211 H 0.00 0.17 0.12 -0.55 8.50 8.24 3iaaA1 CYS 211 HA -0.20 0.13 0.86 -0.75 4.58 4.62 3iaaA1 CYS 211 HB2 -0.06 0.17 0.23 -0.04 2.97 3.26 3iaaA1 CYS 211 HB3 -0.02 -0.13 0.03 -0.04 2.97 2.81 3iaaA1 PHE 212 H -0.63 0.28 0.11 -0.55 8.34 7.55 3iaaA1 PHE 212 HA -0.04 0.15 0.94 -0.75 4.62 4.91 3iaaA1 PHE 212 HB2 -0.04 -0.12 0.08 -0.04 3.15 3.02 3iaaA1 PHE 212 HB3 -0.07 0.03 -0.21 -0.04 3.06 2.78 3iaaA1 PHE 212 HD2 -0.09 0.05 -0.30 -0.04 7.28 6.90 3iaaA1 PHE 212 HE2 -0.31 0.04 -0.08 -0.04 7.38 6.98 3iaaA1 PHE 212 HZ -1.55 0.09 -0.07 -0.04 7.32 5.74 3iaaA1 ASP 213 H 0.25 0.09 0.09 -0.55 8.40 8.27 3iaaA1 ASP 213 HA 0.12 0.28 0.72 -0.75 4.63 4.99 3iaaA1 ASP 213 HB2 0.12 0.05 -0.01 -0.04 2.71 2.83 3iaaA1 ASP 213 HB3 0.11 -0.39 0.14 -0.04 2.70 2.52 3iaaA1 ASP 214 H 0.09 0.15 0.15 -0.55 8.40 8.25 3iaaA1 ASP 214 HA 0.09 0.24 0.68 -0.75 4.63 4.88 3iaaA1 ASP 214 HB2 0.06 -0.05 0.14 -0.04 2.71 2.83 3iaaA1 ASP 214 HB3 0.04 -0.01 -0.06 -0.04 2.70 2.62 3iaaA1 ARG 215 H 0.06 0.00 -0.06 -0.55 8.46 7.90 3iaaA1 ARG 215 HA -0.15 -0.02 0.30 -0.75 4.34 3.72 3iaaA1 ARG 215 HB2 -0.14 0.18 -0.26 -0.04 1.90 1.64 3iaaA1 ARG 215 HB3 -0.46 -0.05 0.14 -0.04 1.80 1.39 3iaaA1 ARG 215 HG2 -0.03 0.02 0.02 -0.04 1.67 1.64 3iaaA1 ARG 215 HG3 0.04 -0.14 -0.10 -0.04 1.67 1.42 3iaaA1 ARG 215 HD2 -0.08 0.04 -0.09 -0.04 3.22 3.05 3iaaA1 ARG 215 HD3 -0.11 -0.03 -0.03 -0.04 3.22 3.02 3iaaA1 ARG 216 H 0.01 0.06 -0.10 -0.55 8.46 7.88 3iaaA1 ARG 216 HA -0.04 0.38 0.43 -0.75 4.34 4.36 3iaaA1 ARG 216 HB2 0.03 0.03 0.02 -0.04 1.90 1.93 3iaaA1 ARG 216 HB3 0.06 -0.05 0.03 -0.04 1.80 1.80 3iaaA1 ARG 216 HG2 0.03 0.01 -0.05 -0.04 1.67 1.63 3iaaA1 ARG 216 HG3 0.03 -0.03 -0.18 -0.04 1.67 1.46 3iaaA1 ARG 216 HD2 0.01 0.14 -0.04 -0.04 3.22 3.29 3iaaA1 ARG 216 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 3iaaA1 PHE 217 H 0.01 0.00 -0.27 -0.55 8.34 7.53 3iaaA1 PHE 217 HA -0.03 0.12 0.35 -0.75 4.62 4.31 3iaaA1 PHE 217 HB2 -0.07 0.03 0.09 -0.04 3.15 3.16 3iaaA1 PHE 217 HB3 -0.04 0.01 0.04 -0.04 3.06 3.03 3iaaA1 PHE 217 HD2 -0.07 -0.01 -0.13 -0.04 7.28 7.03 3iaaA1 PHE 217 HE2 -0.04 -0.01 -0.05 -0.04 7.38 7.24 3iaaA1 PHE 217 HZ -0.02 0.01 -0.04 -0.04 7.32 7.23 3iaaA1 LEU 218 H -0.47 0.35 -0.67 -0.55 8.37 7.03 3iaaA1 LEU 218 HA -0.18 0.12 0.73 -0.75 4.35 4.27 3iaaA1 LEU 218 HB2 -0.25 0.19 -0.06 -0.04 1.64 1.48 3iaaA1 LEU 218 HB3 -0.07 -0.09 -0.04 -0.04 1.64 1.40 3iaaA1 LEU 218 HG -1.21 -0.09 -0.14 -0.04 1.64 0.16 3iaaA1 LEU 218 HD13 -0.17 -0.01 -0.04 -0.04 0.93 0.67 3iaaA1 LEU 218 HD23 -0.17 0.01 -0.11 -0.04 0.89 0.57 3iaaA1 GLY 219 H -0.05 0.40 -0.29 -0.55 8.43 7.95 3iaaA1 GLY 219 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 3iaaA1 GLY 219 HA3 0.02 0.17 0.74 -0.51 4.01 4.42 3iaaA1 GLU 220 H 0.03 0.17 0.22 -0.55 8.60 8.48 3iaaA1 GLU 220 HA 0.05 0.22 0.74 -0.75 4.29 4.55 3iaaA1 GLU 220 HB2 0.03 -0.04 0.07 -0.04 2.09 2.12 3iaaA1 GLU 220 HB3 0.02 0.06 0.01 -0.04 1.99 2.05 3iaaA1 GLU 220 HG2 0.02 -0.09 -0.08 -0.04 2.34 2.15 3iaaA1 GLU 220 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 3iaaA1 TRP 221 H 0.14 0.26 0.09 -0.55 7.97 7.91 3iaaA1 TRP 221 HA -0.07 0.08 0.70 -0.75 4.62 4.58 3iaaA1 TRP 221 HB2 -0.12 0.05 -0.39 -0.04 3.23 2.72 3iaaA1 TRP 221 HB3 -0.08 -0.02 -0.14 -0.04 3.23 2.95 3iaaA1 TRP 221 HD1 -0.12 -0.02 -0.04 -0.04 7.22 7.00 3iaaA1 TRP 221 HE1 0.11 -0.02 -0.12 -0.04 10.20 10.13 3iaaA1 TRP 221 HE3 -0.09 -0.01 -0.39 -0.04 7.59 7.07 3iaaA1 TRP 221 HZ2 0.01 0.02 -0.11 -0.04 7.44 7.32 3iaaA1 TRP 221 HZ3 -0.10 0.09 -0.03 -0.04 7.13 7.05 3iaaA1 TRP 221 HH2 -0.07 0.08 -0.04 -0.04 7.19 7.12 3iaaA1 THR 222 H -0.58 0.20 0.10 -0.55 8.28 7.44 3iaaA1 THR 222 HA -0.42 0.18 0.97 -0.75 4.39 4.36 3iaaA1 THR 222 HB -0.29 0.11 0.02 -0.04 4.32 4.12 3iaaA1 THR 222 HG23 -0.13 -0.02 -0.09 -0.04 1.22 0.93 3iaaA1 ARG 223 H -0.63 0.11 0.09 -0.55 8.46 7.47 3iaaA1 ARG 223 HA -1.40 0.04 0.27 -0.75 4.34 2.50 3iaaA1 ARG 223 HB2 -0.09 0.07 0.12 -0.04 1.90 1.96 3iaaA1 ARG 223 HB3 -0.20 -0.01 0.13 -0.04 1.80 1.68 3iaaA1 ARG 223 HG2 -0.19 -0.11 0.02 -0.04 1.67 1.35 3iaaA1 ARG 223 HG3 -0.19 0.17 -0.26 -0.04 1.67 1.35 3iaaA1 ARG 223 HD2 -0.04 -0.01 0.03 -0.04 3.22 3.15 3iaaA1 ARG 223 HD3 -0.06 -0.03 -0.02 -0.04 3.22 3.06 3iaaA1 PRO 224 HA -0.30 0.10 0.23 -0.51 4.44 3.97 3iaaA1 PRO 224 HB2 -0.27 -0.19 0.00 -0.04 2.28 1.77 3iaaA1 PRO 224 HB3 -0.59 0.05 0.13 -0.04 2.02 1.57 3iaaA1 PRO 224 HG2 -0.50 0.12 0.04 -0.04 2.03 1.64 3iaaA1 PRO 224 HG3 -1.25 0.07 0.05 -0.04 2.03 0.86 3iaaA1 PRO 224 HD2 -0.17 0.15 0.10 -0.04 3.68 3.73 3iaaA1 PRO 224 HD3 -0.14 0.12 0.20 -0.04 3.65 3.80 3iaaA1 ALA 225 H -0.11 0.11 0.19 -0.55 8.40 8.05 3iaaA1 ALA 225 HA -0.09 0.24 0.83 -0.75 4.34 4.57 3iaaA1 ALA 225 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 3iaaA1 ASP 226 H -0.06 0.00 0.04 -0.55 8.40 7.83 3iaaA1 ASP 226 HA -0.01 0.14 0.46 -0.75 4.63 4.46 3iaaA1 ASP 226 HB2 0.04 0.07 0.03 -0.04 2.71 2.81 3iaaA1 ASP 226 HB3 0.04 -0.02 0.05 -0.04 2.70 2.73 3iaaA1 ASP 227 H -0.07 0.03 -0.69 -0.55 8.40 7.13 3iaaA1 ASP 227 HA -0.05 0.06 0.14 -0.75 4.63 4.04 3iaaA1 ASP 227 HB2 -0.03 0.04 -0.38 -0.04 2.71 2.30 3iaaA1 ASP 227 HB3 -0.03 -0.00 0.15 -0.04 2.70 2.78 3iaaA1 LEU 228 H 0.00 -0.07 -0.34 -0.55 8.37 7.42 3iaaA1 LEU 228 HA -0.03 0.24 0.78 -0.75 4.35 4.59 3iaaA1 LEU 228 HB2 0.15 -0.13 -0.22 -0.04 1.64 1.39 3iaaA1 LEU 228 HB3 0.06 0.11 -0.29 -0.04 1.64 1.48 3iaaA1 LEU 228 HG 0.03 0.04 -0.31 -0.04 1.64 1.36 3iaaA1 LEU 228 HD13 0.10 -0.01 -0.16 -0.04 0.93 0.81 3iaaA1 LEU 228 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.70 3iaaA1 PRO 229 HA 0.08 0.08 0.48 -0.51 4.44 4.57 3iaaA1 PRO 229 HB2 0.25 0.00 -0.03 -0.04 2.28 2.46 3iaaA1 PRO 229 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 3iaaA1 PRO 229 HG2 -0.39 0.08 0.30 -0.04 2.03 1.98 3iaaA1 PRO 229 HG3 -0.61 0.03 0.14 -0.04 2.03 1.55 3iaaA1 PRO 229 HD2 -0.16 0.09 0.20 -0.04 3.68 3.77 3iaaA1 PRO 229 HD3 -0.13 0.11 0.15 -0.04 3.65 3.74 3iaaA1 VAL 230 H 0.15 0.23 0.23 -0.55 8.24 8.31 3iaaA1 VAL 230 HA 0.28 0.16 0.72 -0.75 4.13 4.54 3iaaA1 VAL 230 HB 0.15 0.12 0.11 -0.04 2.12 2.45 3iaaA1 VAL 230 HG13 0.07 -0.02 -0.20 -0.04 0.97 0.78 3iaaA1 VAL 230 HG23 0.29 0.02 0.04 -0.04 0.95 1.26 3iaaA1 VAL 231 H 0.13 0.58 0.21 -0.55 8.24 8.62 3iaaA1 VAL 231 HA -0.01 0.25 1.10 -0.75 4.13 4.72 3iaaA1 VAL 231 HB -0.21 -0.08 -0.00 -0.04 2.12 1.78 3iaaA1 VAL 231 HG13 -0.25 0.01 -0.25 -0.04 0.97 0.43 3iaaA1 VAL 231 HG23 -0.01 0.02 -0.22 -0.04 0.95 0.70 3iaaA1 LEU 232 H -0.11 0.49 0.29 -0.55 8.37 8.49 3iaaA1 LEU 232 HA -0.19 0.17 0.88 -0.75 4.35 4.46 3iaaA1 LEU 232 HB2 -0.28 -0.03 0.01 -0.04 1.64 1.31 3iaaA1 LEU 232 HB3 -0.18 -0.01 0.19 -0.04 1.64 1.61 3iaaA1 LEU 232 HG -0.28 0.09 -0.38 -0.04 1.64 1.03 3iaaA1 LEU 232 HD13 -0.48 0.02 -0.02 -0.04 0.93 0.40 3iaaA1 LEU 232 HD23 -0.41 -0.04 -0.08 -0.04 0.89 0.32 3iaaA1 VAL 233 H -0.13 0.81 0.34 -0.55 8.24 8.71 3iaaA1 VAL 233 HA -0.03 0.27 1.02 -0.75 4.13 4.64 3iaaA1 VAL 233 HB -0.04 0.01 -0.04 -0.04 2.12 2.02 3iaaA1 VAL 233 HG13 0.13 -0.03 -0.21 -0.04 0.97 0.82 3iaaA1 VAL 233 HG23 -0.25 0.00 -0.24 -0.04 0.95 0.42 3iaaA1 SER 234 H 0.11 0.36 0.20 -0.55 8.46 8.58 3iaaA1 SER 234 HA 0.24 0.25 0.72 -0.75 4.49 4.96 3iaaA1 SER 234 HB2 -0.11 0.23 -0.11 -0.04 3.95 3.92 3iaaA1 SER 234 HB3 0.06 -0.07 0.03 -0.04 3.93 3.91 3iaaA1 LEU 235 H 0.23 0.39 0.22 -0.55 8.37 8.66 3iaaA1 LEU 235 HA -0.14 0.11 0.92 -0.75 4.35 4.48 3iaaA1 LEU 235 HB2 0.07 0.10 0.11 -0.04 1.64 1.88 3iaaA1 LEU 235 HB3 -0.23 -0.02 0.15 -0.04 1.64 1.50 3iaaA1 LEU 235 HG -0.60 0.02 -0.10 -0.04 1.64 0.91 3iaaA1 LEU 235 HD13 -0.60 0.01 0.02 -0.04 0.93 0.32 3iaaA1 LEU 235 HD23 -0.81 0.02 0.01 -0.04 0.89 0.06 3iaaA1 GLY 236 H -0.01 0.18 -0.03 -0.55 8.43 8.02 3iaaA1 GLY 236 HA2 0.03 0.07 0.26 -0.51 4.01 3.86 3iaaA1 GLY 236 HA3 -0.39 -0.03 0.59 -0.51 4.01 3.66 3iaaA1 THR 237 H -0.04 -0.03 0.24 -0.55 8.28 7.90 3iaaA1 THR 237 HA -0.14 0.42 0.98 -0.75 4.39 4.89 3iaaA1 THR 237 HB 0.18 0.09 0.17 -0.04 4.32 4.72 3iaaA1 THR 237 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 3iaaA1 THR 238 H -0.07 -0.04 0.12 -0.55 8.28 7.75 3iaaA1 THR 238 HA -0.11 0.27 0.79 -0.75 4.39 4.58 3iaaA1 THR 238 HB -0.03 -0.07 0.19 -0.04 4.32 4.37 3iaaA1 THR 238 HG23 -0.55 0.02 -0.05 -0.04 1.22 0.60 3iaaA1 PHE 239 H 0.05 0.14 0.07 -0.55 8.34 8.04 3iaaA1 PHE 239 HA -0.02 0.10 0.87 -0.75 4.62 4.82 3iaaA1 PHE 239 HB2 -0.10 0.02 0.17 -0.04 3.15 3.20 3iaaA1 PHE 239 HB3 -0.06 0.10 0.15 -0.04 3.06 3.21 3iaaA1 PHE 239 HD2 -0.05 0.00 0.00 -0.04 7.28 7.20 3iaaA1 PHE 239 HE2 -0.14 0.06 -0.16 -0.04 7.38 7.11 3iaaA1 PHE 239 HZ -0.33 0.08 -0.06 -0.04 7.32 6.97 3iaaA1 ASN 240 H -0.02 0.29 -0.42 -0.55 8.53 7.84 3iaaA1 ASN 240 HA -0.02 0.25 0.67 -0.75 4.76 4.90 3iaaA1 ASN 240 HB2 0.01 0.12 0.06 -0.04 2.88 3.03 3iaaA1 ASN 240 HB3 -0.10 -0.07 -0.59 -0.04 2.79 1.98 3iaaA1 ASN 240 HD21 -0.15 0.24 0.12 -0.04 7.03 7.20 3iaaA1 ASN 240 HD22 -0.21 0.39 0.25 -0.04 7.74 8.13 3iaaA1 ASP 241 H 0.04 0.09 -0.21 -0.55 8.40 7.78 3iaaA1 ASP 241 HA 0.06 0.09 0.54 -0.75 4.63 4.56 3iaaA1 ASP 241 HB2 0.03 -0.01 0.08 -0.04 2.71 2.77 3iaaA1 ASP 241 HB3 0.05 0.00 0.17 -0.04 2.70 2.89 3iaaA1 ARG 242 H 0.18 0.48 -0.19 -0.55 8.46 8.38 3iaaA1 ARG 242 HA 0.06 0.21 0.91 -0.75 4.34 4.77 3iaaA1 ARG 242 HB2 -0.08 0.05 0.10 -0.04 1.90 1.92 3iaaA1 ARG 242 HB3 -0.01 -0.07 0.06 -0.04 1.80 1.74 3iaaA1 ARG 242 HG2 0.01 -0.19 -0.62 -0.04 1.67 0.83 3iaaA1 ARG 242 HG3 -0.11 0.10 -0.09 -0.04 1.67 1.53 3iaaA1 ARG 242 HD2 0.02 0.16 -0.11 -0.04 3.22 3.25 3iaaA1 ARG 242 HD3 0.00 0.01 -0.11 -0.04 3.22 3.08 3iaaA1 PRO 243 HA 0.26 0.10 0.37 -0.51 4.44 4.66 3iaaA1 PRO 243 HB2 0.07 0.07 -0.03 -0.04 2.28 2.34 3iaaA1 PRO 243 HB3 0.07 0.11 -0.00 -0.04 2.02 2.16 3iaaA1 PRO 243 HG2 0.05 0.09 0.02 -0.04 2.03 2.15 3iaaA1 PRO 243 HG3 0.07 0.01 -0.02 -0.04 2.03 2.05 3iaaA1 PRO 243 HD2 0.07 0.09 0.15 -0.04 3.68 3.95 3iaaA1 PRO 243 HD3 0.08 0.22 -0.33 -0.04 3.65 3.58 3iaaA1 GLY 244 H 0.07 0.16 -0.13 -0.55 8.43 7.98 3iaaA1 GLY 244 HA2 0.04 0.10 0.39 -0.51 4.01 4.03 3iaaA1 GLY 244 HA3 0.04 0.07 0.25 -0.51 4.01 3.87 3iaaA1 PHE 245 H 0.10 0.16 -0.40 -0.55 8.34 7.64 3iaaA1 PHE 245 HA -0.12 0.09 0.40 -0.75 4.62 4.23 3iaaA1 PHE 245 HB2 -0.21 -0.01 0.05 -0.04 3.15 2.94 3iaaA1 PHE 245 HB3 -0.50 0.14 0.13 -0.04 3.06 2.80 3iaaA1 PHE 245 HD2 -0.93 0.04 -0.07 -0.04 7.28 6.27 3iaaA1 PHE 245 HE2 -0.23 0.04 -0.16 -0.04 7.38 7.00 3iaaA1 PHE 245 HZ -0.13 0.02 -0.16 -0.04 7.32 7.01 3iaaA1 PHE 246 H -0.01 0.30 -0.06 -0.55 8.34 8.02 3iaaA1 PHE 246 HA -0.26 0.07 0.36 -0.75 4.62 4.02 3iaaA1 PHE 246 HB2 -0.01 0.04 0.06 -0.04 3.15 3.19 3iaaA1 PHE 246 HB3 -0.06 0.05 -0.02 -0.04 3.06 2.99 3iaaA1 PHE 246 HD2 0.03 0.01 -0.09 -0.04 7.28 7.18 3iaaA1 PHE 246 HE2 0.05 0.03 -0.07 -0.04 7.38 7.35 3iaaA1 PHE 246 HZ -0.02 -0.13 0.09 -0.04 7.32 7.21 3iaaA1 ARG 247 H 0.07 0.53 -0.21 -0.55 8.46 8.30 3iaaA1 ARG 247 HA 0.02 0.12 0.41 -0.75 4.34 4.14 3iaaA1 ARG 247 HB2 0.05 0.26 0.13 -0.04 1.90 2.29 3iaaA1 ARG 247 HB3 0.01 -0.05 0.04 -0.04 1.80 1.76 3iaaA1 ARG 247 HG2 0.01 -0.07 -0.00 -0.04 1.67 1.57 3iaaA1 ARG 247 HG3 0.01 0.14 0.10 -0.04 1.67 1.88 3iaaA1 ARG 247 HD2 0.01 0.05 -0.00 -0.04 3.22 3.24 3iaaA1 ARG 247 HD3 0.03 -0.04 0.08 -0.04 3.22 3.25 3iaaA1 ASP 248 H -0.06 0.56 -0.12 -0.55 8.40 8.24 3iaaA1 ASP 248 HA -0.03 0.05 0.43 -0.75 4.63 4.33 3iaaA1 ASP 248 HB2 -0.03 0.08 0.18 -0.04 2.71 2.90 3iaaA1 ASP 248 HB3 -0.11 0.11 0.17 -0.04 2.70 2.84 3iaaA1 CYS 249 H -0.23 0.50 -0.22 -0.55 8.50 8.00 3iaaA1 CYS 249 HA -0.04 -0.05 0.48 -0.75 4.58 4.22 3iaaA1 CYS 249 HB2 -0.56 0.01 0.03 -0.04 2.97 2.40 3iaaA1 CYS 249 HB3 -0.35 0.08 0.13 -0.04 2.97 2.78 3iaaA1 ALA 250 H -0.05 0.61 -0.07 -0.55 8.40 8.34 3iaaA1 ALA 250 HA 0.02 0.01 0.37 -0.75 4.34 3.98 3iaaA1 ALA 250 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 3iaaA1 ARG 251 H -0.00 0.30 -0.50 -0.55 8.46 7.71 3iaaA1 ARG 251 HA 0.01 0.03 0.46 -0.75 4.34 4.09 3iaaA1 ARG 251 HB2 -0.00 0.12 0.13 -0.04 1.90 2.11 3iaaA1 ARG 251 HB3 -0.01 0.09 0.17 -0.04 1.80 2.01 3iaaA1 ARG 251 HG2 0.00 -0.01 0.06 -0.04 1.67 1.67 3iaaA1 ARG 251 HG3 -0.00 -0.07 0.01 -0.04 1.67 1.57 3iaaA1 ARG 251 HD2 -0.01 0.07 -0.47 -0.04 3.22 2.77 3iaaA1 ARG 251 HD3 -0.01 -0.06 -0.06 -0.04 3.22 3.05 3iaaA1 ALA 252 H 0.02 0.42 -0.10 -0.55 8.40 8.20 3iaaA1 ALA 252 HA -0.04 0.02 0.43 -0.75 4.34 3.99 3iaaA1 ALA 252 HB3 -0.07 -0.03 -0.03 -0.04 1.41 1.24 3iaaA1 PHE 253 H 0.26 0.55 -0.13 -0.55 8.34 8.46 3iaaA1 PHE 253 HA 0.04 0.07 0.46 -0.75 4.62 4.45 3iaaA1 PHE 253 HB2 -0.03 0.07 0.01 -0.04 3.15 3.15 3iaaA1 PHE 253 HB3 0.04 -0.02 0.07 -0.04 3.06 3.11 3iaaA1 PHE 253 HD2 -0.02 0.11 -0.05 -0.04 7.28 7.27 3iaaA1 PHE 253 HE2 -0.60 -0.03 -0.17 -0.04 7.38 6.55 3iaaA1 PHE 253 HZ -0.38 0.03 -0.21 -0.04 7.32 6.72 3iaaA1 ASP 254 H 0.07 0.25 -0.81 -0.55 8.40 7.37 3iaaA1 ASP 254 HA 0.07 -0.09 0.54 -0.75 4.63 4.39 3iaaA1 ASP 254 HB2 0.03 0.11 0.18 -0.04 2.71 2.99 3iaaA1 ASP 254 HB3 0.02 0.12 0.15 -0.04 2.70 2.96 3iaaA1 GLY 255 H 0.06 0.07 0.26 -0.55 8.43 8.28 3iaaA1 GLY 255 HA2 0.04 -0.04 0.35 -0.51 4.01 3.85 3iaaA1 GLY 255 HA3 0.03 0.01 0.40 -0.51 4.01 3.94 3iaaA1 GLN 256 H 0.13 0.37 -0.28 -0.55 8.47 8.15 3iaaA1 GLN 256 HA 0.08 0.17 0.84 -0.75 4.36 4.70 3iaaA1 GLN 256 HB2 0.30 0.04 0.01 -0.04 2.15 2.46 3iaaA1 GLN 256 HB3 0.35 -0.02 0.01 -0.04 2.02 2.33 3iaaA1 GLN 256 HG2 0.03 0.14 -0.37 -0.04 2.40 2.16 3iaaA1 GLN 256 HG3 -0.11 -0.00 -0.02 -0.04 2.39 2.21 3iaaA1 GLN 256 HE21 -0.00 -0.12 -0.03 -0.04 6.97 6.78 3iaaA1 GLN 256 HE22 -0.01 0.14 -0.06 -0.04 7.69 7.72 3iaaA1 PRO 257 HA -0.11 0.08 0.33 -0.51 4.44 4.22 3iaaA1 PRO 257 HB2 -0.56 0.04 0.24 -0.04 2.28 1.96 3iaaA1 PRO 257 HB3 -0.21 -0.01 0.13 -0.04 2.02 1.89 3iaaA1 PRO 257 HG2 -0.56 0.05 -0.02 -0.04 2.03 1.46 3iaaA1 PRO 257 HG3 -0.16 0.00 0.07 -0.04 2.03 1.90 3iaaA1 PRO 257 HD2 0.11 0.09 0.17 -0.04 3.68 4.01 3iaaA1 PRO 257 HD3 -0.02 0.13 0.17 -0.04 3.65 3.88 3iaaA1 TRP 258 H 0.26 0.67 -0.29 -0.55 7.97 8.06 3iaaA1 TRP 258 HA 0.12 0.28 0.82 -0.75 4.62 5.09 3iaaA1 TRP 258 HB2 0.35 -0.05 -0.14 -0.04 3.23 3.35 3iaaA1 TRP 258 HB3 0.15 0.00 -0.07 -0.04 3.23 3.27 3iaaA1 TRP 258 HD1 0.12 -0.06 -0.27 -0.04 7.22 6.96 3iaaA1 TRP 258 HE1 -0.00 -0.03 -0.11 -0.04 10.20 10.02 3iaaA1 TRP 258 HE3 0.10 0.07 -0.19 -0.04 7.59 7.52 3iaaA1 TRP 258 HZ2 0.04 -0.07 -0.08 -0.04 7.44 7.29 3iaaA1 TRP 258 HZ3 0.06 0.01 -0.16 -0.04 7.13 7.00 3iaaA1 TRP 258 HH2 0.05 0.05 -0.10 -0.04 7.19 7.15 3iaaA1 HIS 259 H 0.38 0.69 0.10 -0.55 8.41 9.03 3iaaA1 HIS 259 HA 0.14 0.36 1.07 -0.75 4.63 5.44 3iaaA1 HIS 259 HB2 0.11 -0.08 -0.07 -0.04 3.26 3.18 3iaaA1 HIS 259 HB3 0.16 0.01 0.05 -0.04 3.20 3.38 3iaaA1 HIS 259 HD2 0.27 -0.05 -0.28 -0.04 6.97 6.86 3iaaA1 HIS 259 HE1 0.06 -0.00 -0.03 -0.04 7.75 7.73 3iaaA1 VAL 260 H -0.14 0.62 0.26 -0.55 8.24 8.43 3iaaA1 VAL 260 HA -0.13 0.23 0.68 -0.75 4.13 4.15 3iaaA1 VAL 260 HB -0.20 -0.02 0.22 -0.04 2.12 2.08 3iaaA1 VAL 260 HG13 -0.28 -0.01 -0.15 -0.04 0.97 0.48 3iaaA1 VAL 260 HG23 -0.63 0.01 -0.10 -0.04 0.95 0.19 3iaaA1 VAL 261 H -0.07 0.74 0.36 -0.55 8.24 8.71 3iaaA1 VAL 261 HA 0.03 0.13 0.78 -0.75 4.13 4.32 3iaaA1 VAL 261 HB -0.18 0.00 0.07 -0.04 2.12 1.97 3iaaA1 VAL 261 HG13 -0.13 -0.01 -0.08 -0.04 0.97 0.71 3iaaA1 VAL 261 HG23 0.31 0.03 -0.17 -0.04 0.95 1.08 3iaaA1 THR 263 HA -0.13 -0.06 0.34 -0.75 4.39 3.78 3iaaA1 THR 263 HB -0.08 -0.09 -0.03 -0.04 4.32 4.09 3iaaA1 THR 263 HG23 -0.04 0.03 -0.22 -0.04 1.22 0.95 3iaaA1 LEU 264 H -0.35 0.72 0.38 -0.55 8.37 8.58 3iaaA1 LEU 264 HA -0.55 0.10 0.62 -0.75 4.35 3.77 3iaaA1 LEU 264 HB2 -0.35 -0.04 0.17 -0.04 1.64 1.38 3iaaA1 LEU 264 HB3 -0.32 -0.18 0.07 -0.04 1.64 1.17 3iaaA1 LEU 264 HG -0.35 -0.04 -0.18 -0.04 1.64 1.02 3iaaA1 LEU 264 HD13 -1.16 0.00 -0.15 -0.04 0.93 -0.41 3iaaA1 LEU 264 HD23 -0.27 0.04 -0.18 -0.04 0.89 0.43 3iaaA1 GLY 265 H -0.82 0.49 0.23 -0.55 8.43 7.78 3iaaA1 GLY 265 HA2 -2.44 0.02 0.40 -0.51 4.01 1.48 3iaaA1 GLY 265 HA3 -0.80 0.21 0.55 -0.51 4.01 3.47 3iaaA1 GLY 266 H -0.79 0.13 0.09 -0.55 8.43 7.32 3iaaA1 GLY 266 HA2 0.04 -0.03 0.28 -0.51 4.01 3.80 3iaaA1 GLY 266 HA3 0.24 0.05 0.29 -0.51 4.01 4.08 3iaaA1 GLN 267 H -0.20 0.14 -0.72 -0.55 8.47 7.13 3iaaA1 GLN 267 HA -0.01 0.19 0.90 -0.75 4.36 4.68 3iaaA1 GLN 267 HB2 -0.08 0.21 -0.04 -0.04 2.15 2.19 3iaaA1 GLN 267 HB3 -0.02 -0.09 -0.04 -0.04 2.02 1.83 3iaaA1 GLN 267 HG2 -0.01 0.13 -0.07 -0.04 2.40 2.40 3iaaA1 GLN 267 HG3 -0.01 -0.18 -0.15 -0.04 2.39 2.01 3iaaA1 GLN 267 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 3iaaA1 GLN 267 HE22 0.02 0.06 0.02 -0.04 7.69 7.74 3iaaA1 VAL 268 H -0.08 0.18 0.02 -0.55 8.24 7.82 3iaaA1 VAL 268 HA -0.02 0.04 0.42 -0.75 4.13 3.81 3iaaA1 VAL 268 HB -0.12 0.03 0.02 -0.04 2.12 2.00 3iaaA1 VAL 268 HG13 -0.03 0.01 -0.26 -0.04 0.97 0.65 3iaaA1 VAL 268 HG23 0.07 -0.00 -0.03 -0.04 0.95 0.95 3iaaA1 ASP 269 H -0.03 0.11 0.14 -0.55 8.40 8.08 3iaaA1 ASP 269 HA -0.05 0.19 0.65 -0.75 4.63 4.66 3iaaA1 ASP 269 HB2 -0.02 0.01 0.17 -0.04 2.71 2.84 3iaaA1 ASP 269 HB3 -0.02 -0.16 0.01 -0.04 2.70 2.49 3iaaA1 PRO 270 HA -0.12 0.11 0.27 -0.51 4.44 4.19 3iaaA1 PRO 270 HB2 -0.06 0.02 -0.01 -0.04 2.28 2.19 3iaaA1 PRO 270 HB3 -0.11 0.16 -0.04 -0.04 2.02 1.99 3iaaA1 PRO 270 HG2 -0.05 0.02 0.06 -0.04 2.03 2.02 3iaaA1 PRO 270 HG3 -0.11 -0.00 -0.17 -0.04 2.03 1.70 3iaaA1 PRO 270 HD2 -0.04 0.07 0.20 -0.04 3.68 3.87 3iaaA1 PRO 270 HD3 -0.08 0.26 0.21 -0.04 3.65 4.00 3iaaA1 ALA 271 H -0.04 0.05 -0.36 -0.55 8.40 7.51 3iaaA1 ALA 271 HA -0.03 0.16 0.34 -0.75 4.34 4.06 3iaaA1 ALA 271 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 3iaaA1 ALA 272 H -0.03 0.32 -0.33 -0.55 8.40 7.82 3iaaA1 ALA 272 HA -0.00 0.06 0.38 -0.75 4.34 4.02 3iaaA1 ALA 272 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 3iaaA1 LEU 273 H -0.03 0.36 -0.58 -0.55 8.37 7.58 3iaaA1 LEU 273 HA 0.01 0.02 0.60 -0.75 4.35 4.22 3iaaA1 LEU 273 HB2 -0.03 0.22 -0.04 -0.04 1.64 1.74 3iaaA1 LEU 273 HB3 -0.00 -0.03 -0.04 -0.04 1.64 1.52 3iaaA1 LEU 273 HG -0.06 -0.01 -0.08 -0.04 1.64 1.45 3iaaA1 LEU 273 HD13 -0.12 0.01 -0.08 -0.04 0.93 0.69 3iaaA1 LEU 273 HD23 0.04 -0.04 -0.13 -0.04 0.89 0.71 3iaaA1 GLY 274 H -0.01 0.31 -0.25 -0.55 8.43 7.93 3iaaA1 GLY 274 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.77 3iaaA1 GLY 274 HA3 -0.00 0.05 0.54 -0.51 4.01 4.09 3iaaA1 ASP 275 H -0.01 0.04 0.12 -0.55 8.40 8.00 3iaaA1 ASP 275 HA -0.01 -0.00 0.37 -0.75 4.63 4.23 3iaaA1 ASP 275 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 3iaaA1 ASP 275 HB3 -0.00 0.07 -0.07 -0.04 2.70 2.66 3iaaA1 LEU 276 H -0.02 0.11 0.19 -0.55 8.37 8.10 3iaaA1 LEU 276 HA -0.01 0.20 0.85 -0.75 4.35 4.63 3iaaA1 LEU 276 HB2 -0.04 -0.02 0.09 -0.04 1.64 1.63 3iaaA1 LEU 276 HB3 -0.04 0.07 0.04 -0.04 1.64 1.67 3iaaA1 LEU 276 HG -0.03 0.13 -0.23 -0.04 1.64 1.46 3iaaA1 LEU 276 HD13 -0.08 -0.03 -0.13 -0.04 0.93 0.66 3iaaA1 LEU 276 HD23 -0.03 -0.00 -0.16 -0.04 0.89 0.65 3iaaA1 PRO 277 HA 0.01 0.07 0.46 -0.51 4.44 4.46 3iaaA1 PRO 277 HB2 0.02 -0.09 0.01 -0.04 2.28 2.17 3iaaA1 PRO 277 HB3 0.03 -0.03 0.19 -0.04 2.02 2.17 3iaaA1 PRO 277 HG2 0.04 0.26 0.05 -0.04 2.03 2.34 3iaaA1 PRO 277 HG3 0.02 0.03 0.08 -0.04 2.03 2.11 3iaaA1 PRO 277 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 3iaaA1 PRO 277 HD3 0.00 0.18 0.14 -0.04 3.65 3.93 3iaaA1 PRO 278 HA 0.01 0.12 0.46 -0.51 4.44 4.52 3iaaA1 PRO 278 HB2 0.03 0.04 0.01 -0.04 2.28 2.32 3iaaA1 PRO 278 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 3iaaA1 PRO 278 HG2 0.02 0.04 0.11 -0.04 2.03 2.15 3iaaA1 PRO 278 HG3 0.01 0.04 0.12 -0.04 2.03 2.16 3iaaA1 PRO 278 HD2 0.02 0.07 0.25 -0.04 3.68 3.98 3iaaA1 PRO 278 HD3 0.01 0.13 0.26 -0.04 3.65 4.01 3iaaA1 ASN 279 H 0.02 0.05 -0.33 -0.55 8.53 7.72 3iaaA1 ASN 279 HA 0.02 0.12 0.68 -0.75 4.76 4.82 3iaaA1 ASN 279 HB2 0.09 0.22 0.34 -0.04 2.88 3.49 3iaaA1 ASN 279 HB3 0.08 -0.08 0.09 -0.04 2.79 2.83 3iaaA1 ASN 279 HD21 0.19 0.56 0.27 -0.04 7.03 8.01 3iaaA1 ASN 279 HD22 0.20 0.49 0.31 -0.04 7.74 8.69 3iaaA1 VAL 280 H -0.07 0.43 -0.48 -0.55 8.24 7.57 3iaaA1 VAL 280 HA -0.19 0.22 1.06 -0.75 4.13 4.46 3iaaA1 VAL 280 HB -0.04 0.00 0.07 -0.04 2.12 2.11 3iaaA1 VAL 280 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.73 3iaaA1 VAL 280 HG23 -0.01 -0.03 -0.18 -0.04 0.95 0.69 3iaaA1 GLU 281 H -0.14 0.84 0.34 -0.55 8.60 9.10 3iaaA1 GLU 281 HA -0.09 0.14 0.82 -0.75 4.29 4.41 3iaaA1 GLU 281 HB2 0.12 -0.05 0.10 -0.04 2.09 2.22 3iaaA1 GLU 281 HB3 0.01 -0.08 0.05 -0.04 1.99 1.92 3iaaA1 GLU 281 HG2 0.14 0.02 -0.09 -0.04 2.34 2.37 3iaaA1 GLU 281 HG3 0.04 0.06 -0.16 -0.04 2.34 2.24 3iaaA1 ALA 282 H -0.33 0.22 0.14 -0.55 8.40 7.88 3iaaA1 ALA 282 HA -0.18 0.13 0.64 -0.75 4.34 4.18 3iaaA1 ALA 282 HB3 -0.17 0.02 -0.03 -0.04 1.41 1.19 3iaaA1 HIS 283 H -0.09 0.31 0.18 -0.55 8.41 8.27 3iaaA1 HIS 283 HA -0.04 0.19 0.97 -0.75 4.63 5.00 3iaaA1 HIS 283 HB2 -0.04 -0.02 -0.19 -0.04 3.26 2.98 3iaaA1 HIS 283 HB3 0.03 0.03 -0.06 -0.04 3.20 3.15 3iaaA1 HIS 283 HD2 0.02 0.02 -0.17 -0.04 6.97 6.79 3iaaA1 HIS 283 HE1 0.12 0.01 -0.00 -0.04 7.75 7.84 3iaaA1 ARG 284 H 0.04 0.22 0.19 -0.55 8.46 8.35 3iaaA1 ARG 284 HA -0.28 0.02 0.72 -0.75 4.34 4.05 3iaaA1 ARG 284 HB2 0.13 0.05 0.22 -0.04 1.90 2.25 3iaaA1 ARG 284 HB3 0.09 0.01 0.05 -0.04 1.80 1.91 3iaaA1 ARG 284 HG2 -0.04 0.02 0.04 -0.04 1.67 1.65 3iaaA1 ARG 284 HG3 -0.04 -0.00 0.11 -0.04 1.67 1.69 3iaaA1 ARG 284 HD2 0.04 0.01 0.08 -0.04 3.22 3.30 3iaaA1 ARG 284 HD3 0.12 0.03 0.06 -0.04 3.22 3.39 3iaaA1 TRP 285 H 0.19 0.24 0.04 -0.55 7.97 7.89 3iaaA1 TRP 285 HA -0.02 0.08 0.64 -0.75 4.62 4.57 3iaaA1 TRP 285 HB2 -0.02 0.02 0.01 -0.04 3.23 3.21 3iaaA1 TRP 285 HB3 -0.05 0.08 0.01 -0.04 3.23 3.22 3iaaA1 TRP 285 HD1 -0.01 -0.04 -0.17 -0.04 7.22 6.96 3iaaA1 TRP 285 HE1 -0.02 0.02 -0.07 -0.04 10.20 10.08 3iaaA1 TRP 285 HE3 -0.14 0.05 0.03 -0.04 7.59 7.49 3iaaA1 TRP 285 HZ2 -0.10 0.09 -0.19 -0.04 7.44 7.19 3iaaA1 TRP 285 HZ3 -0.39 -0.06 -0.02 -0.04 7.13 6.62 3iaaA1 TRP 285 HH2 -0.64 -0.05 0.01 -0.04 7.19 6.47 3iaaA1 VAL 286 H 0.11 0.23 0.10 -0.55 8.24 8.13 3iaaA1 VAL 286 HA 0.01 0.36 0.19 -0.75 4.13 3.94 3iaaA1 VAL 286 HB -0.11 0.07 -0.13 -0.04 2.12 1.92 3iaaA1 VAL 286 HG13 -0.48 -0.02 -0.05 -0.04 0.97 0.38 3iaaA1 VAL 286 HG23 -0.20 -0.03 -0.24 -0.04 0.95 0.44 3iaaA1 PRO 287 HA -0.05 -0.02 0.41 -0.51 4.44 4.26 3iaaA1 PRO 287 HB2 -0.06 -0.16 0.09 -0.04 2.28 2.10 3iaaA1 PRO 287 HB3 -0.11 0.08 0.07 -0.04 2.02 2.02 3iaaA1 PRO 287 HG2 -0.03 0.08 -0.02 -0.04 2.03 2.02 3iaaA1 PRO 287 HG3 -0.11 0.15 -0.08 -0.04 2.03 1.95 3iaaA1 PRO 287 HD2 0.01 0.02 -0.20 -0.04 3.68 3.47 3iaaA1 PRO 287 HD3 -0.01 0.22 -0.39 -0.04 3.65 3.43 3iaaA1 HIS 288 H 0.09 0.18 0.23 -0.55 8.41 8.37 3iaaA1 HIS 288 HA -0.20 0.09 0.37 -0.75 4.63 4.14 3iaaA1 HIS 288 HB2 -0.09 -0.05 0.06 -0.04 3.26 3.14 3iaaA1 HIS 288 HB3 -0.10 0.10 -0.05 -0.04 3.20 3.10 3iaaA1 HIS 288 HD2 -0.07 0.21 0.08 -0.04 6.97 7.14 3iaaA1 HIS 288 HE1 0.02 -0.12 -0.02 -0.04 7.75 7.59 3iaaA1 VAL 289 H -0.09 0.01 -0.35 -0.55 8.24 7.27 3iaaA1 VAL 289 HA -0.19 0.14 0.17 -0.75 4.13 3.50 3iaaA1 VAL 289 HB -0.30 -0.10 -0.01 -0.04 2.12 1.67 3iaaA1 VAL 289 HG13 -0.08 -0.01 -0.24 -0.04 0.97 0.61 3iaaA1 VAL 289 HG23 -0.63 0.04 -0.05 -0.04 0.95 0.28 3iaaA1 LYS 290 H -0.12 0.35 -0.44 -0.55 8.42 7.65 3iaaA1 LYS 290 HA -0.09 0.15 0.63 -0.75 4.32 4.25 3iaaA1 LYS 290 HB2 0.01 0.06 0.05 -0.04 1.87 1.95 3iaaA1 LYS 290 HB3 0.17 0.04 0.01 -0.04 1.79 1.97 3iaaA1 LYS 290 HG2 0.02 0.01 -0.04 -0.04 1.46 1.41 3iaaA1 LYS 290 HG3 0.00 0.08 0.01 -0.04 1.46 1.51 3iaaA1 LYS 290 HD2 0.07 0.03 0.06 -0.04 1.69 1.81 3iaaA1 LYS 290 HD3 0.05 -0.04 0.04 -0.04 1.68 1.69 3iaaA1 LYS 290 HE2 0.07 0.07 0.11 -0.04 2.99 3.20 3iaaA1 LYS 290 HE3 0.20 0.11 0.10 -0.04 2.99 3.36 3iaaA1 VAL 291 H -0.38 0.31 -0.10 -0.55 8.24 7.53 3iaaA1 VAL 291 HA -1.39 0.06 0.45 -0.75 4.13 2.49 3iaaA1 VAL 291 HB -0.53 0.06 0.06 -0.04 2.12 1.67 3iaaA1 VAL 291 HG13 -0.80 -0.00 -0.15 -0.04 0.97 -0.03 3iaaA1 VAL 291 HG23 -1.14 0.03 -0.13 -0.04 0.95 -0.34 3iaaA1 LEU 292 H -0.30 0.63 -0.10 -0.55 8.37 8.06 3iaaA1 LEU 292 HA -0.20 0.01 0.25 -0.75 4.35 3.66 3iaaA1 LEU 292 HB2 -0.12 0.03 -0.08 -0.04 1.64 1.43 3iaaA1 LEU 292 HB3 0.04 0.11 -0.08 -0.04 1.64 1.67 3iaaA1 LEU 292 HG -0.17 -0.02 -0.04 -0.04 1.64 1.37 3iaaA1 LEU 292 HD13 0.01 -0.04 -0.33 -0.04 0.93 0.53 3iaaA1 LEU 292 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 3iaaA1 GLU 293 H -0.54 0.14 -0.59 -0.55 8.60 7.06 3iaaA1 GLU 293 HA -1.97 0.10 0.43 -0.75 4.29 2.09 3iaaA1 GLU 293 HB2 -0.99 0.06 0.12 -0.04 2.09 1.24 3iaaA1 GLU 293 HB3 -0.44 0.09 0.08 -0.04 1.99 1.68 3iaaA1 GLU 293 HG2 -0.45 -0.00 -0.14 -0.04 2.34 1.71 3iaaA1 GLU 293 HG3 -1.54 0.02 0.07 -0.04 2.34 0.84 3iaaA1 GLN 294 H -0.21 0.30 -0.32 -0.55 8.47 7.69 3iaaA1 GLN 294 HA -0.06 0.17 0.82 -0.75 4.36 4.53 3iaaA1 GLN 294 HB2 0.33 -0.00 0.05 -0.04 2.15 2.49 3iaaA1 GLN 294 HB3 0.11 -0.07 0.17 -0.04 2.02 2.19 3iaaA1 GLN 294 HG2 0.10 0.12 0.00 -0.04 2.40 2.57 3iaaA1 GLN 294 HG3 0.31 -0.14 0.04 -0.04 2.39 2.55 3iaaA1 GLN 294 HE21 -0.05 -0.03 -0.05 -0.04 6.97 6.80 3iaaA1 GLN 294 HE22 -0.07 0.01 -0.07 -0.04 7.69 7.51 3iaaA1 ALA 295 H -0.14 0.20 -0.37 -0.55 8.40 7.53 3iaaA1 ALA 295 HA 0.03 -0.02 0.46 -0.75 4.34 4.06 3iaaA1 ALA 295 HB3 -0.09 -0.01 -0.06 -0.04 1.41 1.22 3iaaA1 THR 296 H 0.09 0.43 0.37 -0.55 8.28 8.62 3iaaA1 THR 296 HA 0.10 0.25 0.95 -0.75 4.39 4.94 3iaaA1 THR 296 HB 0.29 -0.02 -0.01 -0.04 4.32 4.55 3iaaA1 THR 296 HG23 0.23 -0.00 -0.02 -0.04 1.22 1.39 3iaaA1 VAL 297 H 0.07 0.18 0.31 -0.55 8.24 8.24 3iaaA1 VAL 297 HA 0.03 0.34 0.70 -0.75 4.13 4.45 3iaaA1 VAL 297 HB -0.07 -0.13 -0.03 -0.04 2.12 1.85 3iaaA1 VAL 297 HG13 -0.07 -0.03 -0.35 -0.04 0.97 0.49 3iaaA1 VAL 297 HG23 0.06 0.04 -0.26 -0.04 0.95 0.75 3iaaA1 CYS 298 H -0.00 0.83 0.16 -0.55 8.50 8.94 3iaaA1 CYS 298 HA -0.07 0.09 1.10 -0.75 4.58 4.94 3iaaA1 CYS 298 HB2 -0.02 0.01 -0.04 -0.04 2.97 2.88 3iaaA1 CYS 298 HB3 -0.00 0.10 0.06 -0.04 2.97 3.09 3iaaA1 VAL 299 H -0.08 0.99 0.34 -0.55 8.24 8.94 3iaaA1 VAL 299 HA -0.01 0.25 1.08 -0.75 4.13 4.70 3iaaA1 VAL 299 HB -0.06 0.06 0.24 -0.04 2.12 2.32 3iaaA1 VAL 299 HG13 0.07 -0.03 -0.15 -0.04 0.97 0.83 3iaaA1 VAL 299 HG23 -0.09 -0.01 -0.15 -0.04 0.95 0.66 3iaaA1 THR 300 H 0.02 0.68 0.36 -0.55 8.28 8.79 3iaaA1 THR 300 HA 0.09 0.36 1.00 -0.75 4.39 5.08 3iaaA1 THR 300 HB 0.03 0.13 -0.30 -0.04 4.32 4.13 3iaaA1 THR 300 HG23 -0.01 0.04 -0.22 -0.04 1.22 0.99 3iaaA1 HIS 301 H 0.40 0.22 0.22 -0.55 8.41 8.71 3iaaA1 HIS 301 HA -0.09 0.20 0.28 -0.75 4.63 4.27 3iaaA1 HIS 301 HB2 -0.08 -0.12 0.12 -0.04 3.26 3.14 3iaaA1 HIS 301 HB3 -0.12 0.10 0.21 -0.04 3.20 3.34 3iaaA1 HIS 301 HD2 0.01 -0.06 -0.10 -0.04 6.97 6.78 3iaaA1 HIS 301 HE1 0.05 0.01 -0.06 -0.04 7.75 7.71 3iaaA1 GLY 302 H -0.44 -0.05 -0.15 -0.55 8.43 7.24 3iaaA1 GLY 302 HA2 -0.11 0.10 0.18 -0.51 4.01 3.67 3iaaA1 GLY 302 HA3 -0.14 0.34 0.90 -0.51 4.01 4.60 3iaaA1 GLY 303 H -1.19 -0.11 -0.01 -0.55 8.43 6.57 3iaaA1 GLY 303 HA2 -0.09 0.12 0.29 -0.51 4.01 3.82 3iaaA1 GLY 303 HA3 -0.07 -0.06 0.20 -0.51 4.01 3.58 3iaaA1 GLY 305 HA2 0.01 0.08 0.34 -0.51 4.01 3.94 3iaaA1 GLY 305 HA3 0.01 -0.13 0.18 -0.51 4.01 3.56 3iaaA1 THR 306 H 0.04 -0.01 -0.57 -0.55 8.28 7.19 3iaaA1 THR 306 HA 0.09 0.02 0.30 -0.75 4.39 4.05 3iaaA1 THR 306 HB 0.07 -0.02 0.01 -0.04 4.32 4.34 3iaaA1 THR 306 HG23 0.11 0.02 -0.18 -0.04 1.22 1.13 3iaaA1 LEU 307 H -0.03 0.49 -0.01 -0.55 8.37 8.28 3iaaA1 LEU 307 HA -0.04 0.05 0.18 -0.75 4.35 3.78 3iaaA1 LEU 307 HB2 -0.09 0.08 -0.12 -0.04 1.64 1.46 3iaaA1 LEU 307 HB3 -0.19 0.00 -0.01 -0.04 1.64 1.40 3iaaA1 LEU 307 HG -0.05 0.03 -0.19 -0.04 1.64 1.38 3iaaA1 LEU 307 HD13 0.09 0.00 -0.07 -0.04 0.93 0.91 3iaaA1 LEU 307 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 3iaaA1 GLU 309 HA 0.06 -0.09 0.27 -0.75 4.29 3.78 3iaaA1 GLU 309 HB2 0.00 0.05 -0.01 -0.04 2.09 2.09 3iaaA1 GLU 309 HB3 -0.11 -0.08 -0.12 -0.04 1.99 1.64 3iaaA1 GLU 309 HG2 -0.37 -0.08 -0.04 -0.04 2.34 1.81 3iaaA1 GLU 309 HG3 -0.00 0.12 0.07 -0.04 2.34 2.49 3iaaA1 ALA 310 H 0.05 0.55 -1.24 -0.55 8.40 7.21 3iaaA1 ALA 310 HA 0.18 0.05 0.51 -0.75 4.34 4.32 3iaaA1 ALA 310 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 3iaaA1 LEU 311 H 0.02 0.65 0.36 -0.55 8.37 8.85 3iaaA1 LEU 311 HA 0.03 0.12 0.50 -0.75 4.35 4.25 3iaaA1 LEU 311 HB2 -0.08 -0.05 0.01 -0.04 1.64 1.48 3iaaA1 LEU 311 HB3 -0.05 0.04 0.05 -0.04 1.64 1.64 3iaaA1 LEU 311 HG -0.10 0.15 0.11 -0.04 1.64 1.75 3iaaA1 LEU 311 HD13 -0.37 -0.04 -0.04 -0.04 0.93 0.43 3iaaA1 LEU 311 HD23 -0.01 0.03 -0.00 -0.04 0.89 0.87 3iaaA1 TYR 312 H 0.16 0.11 -0.44 -0.55 8.29 7.57 3iaaA1 TYR 312 HA -0.12 0.01 0.38 -0.75 4.56 4.08 3iaaA1 TYR 312 HB2 0.03 -0.07 0.01 -0.04 3.06 2.99 3iaaA1 TYR 312 HB3 -0.15 0.25 -0.04 -0.04 2.98 3.01 3iaaA1 TYR 312 HD2 -1.04 0.04 -0.19 -0.04 7.15 5.92 3iaaA1 TYR 312 HE2 -0.61 -0.00 -0.05 -0.04 6.85 6.14 3iaaA1 TRP 313 H 0.28 0.29 -0.55 -0.55 7.97 7.44 3iaaA1 TRP 313 HA 0.06 0.11 0.71 -0.75 4.62 4.74 3iaaA1 TRP 313 HB2 0.07 0.05 0.02 -0.04 3.23 3.32 3iaaA1 TRP 313 HB3 0.07 0.06 0.12 -0.04 3.23 3.44 3iaaA1 TRP 313 HD1 0.05 0.30 -0.04 -0.04 7.22 7.49 3iaaA1 TRP 313 HE1 -0.09 -0.09 -0.05 -0.04 10.20 9.93 3iaaA1 TRP 313 HE3 0.09 0.07 0.05 -0.04 7.59 7.76 3iaaA1 TRP 313 HZ2 0.22 -0.07 -0.04 -0.04 7.44 7.51 3iaaA1 TRP 313 HZ3 0.11 -0.04 0.01 -0.04 7.13 7.17 3iaaA1 TRP 313 HH2 0.18 -0.08 -0.01 -0.04 7.19 7.23 3iaaA1 GLY 314 H 0.07 0.38 -0.46 -0.55 8.43 7.87 3iaaA1 GLY 314 HA2 0.05 0.12 0.25 -0.51 4.01 3.91 3iaaA1 GLY 314 HA3 0.07 -0.04 0.28 -0.51 4.01 3.80 3iaaA1 ARG 315 H 0.12 0.35 -0.17 -0.55 8.46 8.21 3iaaA1 ARG 315 HA 0.09 0.26 0.70 -0.75 4.34 4.64 3iaaA1 ARG 315 HB2 0.07 -0.16 -0.05 -0.04 1.90 1.72 3iaaA1 ARG 315 HB3 0.05 -0.09 -0.24 -0.04 1.80 1.48 3iaaA1 ARG 315 HG2 0.22 0.04 -0.16 -0.04 1.67 1.73 3iaaA1 ARG 315 HG3 0.07 -0.17 -0.13 -0.04 1.67 1.41 3iaaA1 ARG 315 HD2 0.07 -0.11 -0.42 -0.04 3.22 2.72 3iaaA1 ARG 315 HD3 0.13 0.13 -0.40 -0.04 3.22 3.04 3iaaA1 PRO 316 HA 0.04 0.10 0.48 -0.51 4.44 4.55 3iaaA1 PRO 316 HB2 0.04 -0.12 -0.10 -0.04 2.28 2.06 3iaaA1 PRO 316 HB3 0.05 0.06 0.05 -0.04 2.02 2.13 3iaaA1 PRO 316 HG2 0.08 0.05 0.13 -0.04 2.03 2.25 3iaaA1 PRO 316 HG3 0.06 0.01 0.14 -0.04 2.03 2.20 3iaaA1 PRO 316 HD2 0.07 0.37 0.29 -0.04 3.68 4.37 3iaaA1 PRO 316 HD3 0.07 0.31 0.35 -0.04 3.65 4.33 3iaaA1 LEU 317 H 0.03 0.29 0.35 -0.55 8.37 8.50 3iaaA1 LEU 317 HA 0.01 0.32 1.05 -0.75 4.35 4.98 3iaaA1 LEU 317 HB2 0.03 0.00 -0.01 -0.04 1.64 1.62 3iaaA1 LEU 317 HB3 0.02 -0.10 -0.12 -0.04 1.64 1.40 3iaaA1 LEU 317 HG 0.02 0.26 -0.17 -0.04 1.64 1.71 3iaaA1 LEU 317 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.77 3iaaA1 LEU 317 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 3iaaA1 VAL 318 H -0.01 0.69 0.29 -0.55 8.24 8.67 3iaaA1 VAL 318 HA 0.01 0.24 0.70 -0.75 4.13 4.32 3iaaA1 VAL 318 HB -0.01 -0.06 0.12 -0.04 2.12 2.13 3iaaA1 VAL 318 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.74 3iaaA1 VAL 318 HG23 -0.03 -0.00 -0.25 -0.04 0.95 0.63 3iaaA1 VAL 319 H 0.02 0.77 0.22 -0.55 8.24 8.70 3iaaA1 VAL 319 HA 0.01 0.26 0.86 -0.75 4.13 4.49 3iaaA1 VAL 319 HB 0.02 -0.05 0.08 -0.04 2.12 2.13 3iaaA1 VAL 319 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.75 3iaaA1 VAL 319 HG23 0.03 0.00 -0.18 -0.04 0.95 0.77 3iaaA1 VAL 320 H -0.00 0.70 0.26 -0.55 8.24 8.64 3iaaA1 VAL 320 HA -0.01 0.29 0.83 -0.75 4.13 4.49 3iaaA1 VAL 320 HB 0.05 -0.01 -0.21 -0.04 2.12 1.91 3iaaA1 VAL 320 HG13 -0.05 0.00 -0.20 -0.04 0.97 0.68 3iaaA1 VAL 320 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.84 3iaaA1 PRO 321 HA -0.01 0.08 0.49 -0.51 4.44 4.49 3iaaA1 PRO 321 HB2 -0.03 -0.09 -0.01 -0.04 2.28 2.11 3iaaA1 PRO 321 HB3 -0.02 0.10 0.00 -0.04 2.02 2.06 3iaaA1 PRO 321 HG2 -0.00 0.00 -0.04 -0.04 2.03 1.95 3iaaA1 PRO 321 HG3 -0.00 0.15 -0.02 -0.04 2.03 2.12 3iaaA1 PRO 321 HD2 -0.01 -0.01 -0.22 -0.04 3.68 3.40 3iaaA1 PRO 321 HD3 -0.00 0.25 -0.69 -0.04 3.65 3.17 3iaaA1 GLN 322 H -0.05 0.06 0.29 -0.55 8.47 8.23 3iaaA1 GLN 322 HA -0.10 0.15 0.96 -0.75 4.36 4.63 3iaaA1 GLN 322 HB2 -0.12 -0.01 0.13 -0.04 2.15 2.11 3iaaA1 GLN 322 HB3 -0.12 -0.03 0.21 -0.04 2.02 2.04 3iaaA1 GLN 322 HG2 -0.20 0.21 -0.03 -0.04 2.40 2.34 3iaaA1 GLN 322 HG3 -0.30 -0.04 0.04 -0.04 2.39 2.05 3iaaA1 GLN 322 HE21 -0.09 0.21 -0.01 -0.04 6.97 7.04 3iaaA1 GLN 322 HE22 -0.20 0.26 -0.21 -0.04 7.69 7.50 3iaaA1 SER 323 H -0.14 0.18 0.12 -0.55 8.46 8.07 3iaaA1 SER 323 HA -0.32 0.23 0.70 -0.75 4.49 4.35 3iaaA1 SER 323 HB2 -1.30 -0.08 0.06 -0.04 3.95 2.59 3iaaA1 SER 323 HB3 -1.03 0.18 -0.05 -0.04 3.93 3.00 3iaaA1 PHE 324 H -0.10 0.24 0.11 -0.55 8.34 8.04 3iaaA1 PHE 324 HA -0.10 0.13 0.27 -0.75 4.62 4.16 3iaaA1 PHE 324 HB2 -0.11 -0.01 -0.30 -0.04 3.15 2.69 3iaaA1 PHE 324 HB3 -0.17 0.19 -0.07 -0.04 3.06 2.97 3iaaA1 PHE 324 HD2 -0.28 0.05 -0.17 -0.04 7.28 6.85 3iaaA1 PHE 324 HE2 -0.62 0.03 -0.05 -0.04 7.38 6.70 3iaaA1 PHE 324 HZ -0.28 -0.00 -0.03 -0.04 7.32 6.97 3iaaA1 ASP 325 H -1.19 0.00 -0.35 -0.55 8.40 6.31 3iaaA1 ASP 325 HA -0.27 0.15 0.22 -0.75 4.63 3.98 3iaaA1 ASP 325 HB2 -0.11 0.03 0.02 -0.04 2.71 2.61 3iaaA1 ASP 325 HB3 -0.89 0.01 0.03 -0.04 2.70 1.80 3iaaA1 VAL 326 H -0.13 0.21 -0.26 -0.55 8.24 7.51 3iaaA1 VAL 326 HA 0.08 0.21 0.79 -0.75 4.13 4.45 3iaaA1 VAL 326 HB -0.09 0.08 -0.05 -0.04 2.12 2.03 3iaaA1 VAL 326 HG13 0.01 -0.06 -0.29 -0.04 0.97 0.59 3iaaA1 VAL 326 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.82 3iaaA1 GLN 327 H 0.02 0.33 -0.35 -0.55 8.47 7.93 3iaaA1 GLN 327 HA 0.03 0.04 0.37 -0.75 4.36 4.05 3iaaA1 GLN 327 HB2 0.03 -0.03 0.12 -0.04 2.15 2.22 3iaaA1 GLN 327 HB3 0.07 0.06 0.05 -0.04 2.02 2.16 3iaaA1 GLN 327 HG2 0.03 -0.01 -0.06 -0.04 2.40 2.32 3iaaA1 GLN 327 HG3 0.02 -0.03 0.00 -0.04 2.39 2.34 3iaaA1 GLN 327 HE21 0.01 0.02 -0.04 -0.04 6.97 6.91 3iaaA1 GLN 327 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 3iaaA1 PRO 328 HA 0.12 0.07 0.40 -0.51 4.44 4.52 3iaaA1 PRO 328 HB2 0.64 0.02 0.09 -0.04 2.28 2.99 3iaaA1 PRO 328 HB3 0.27 -0.01 0.10 -0.04 2.02 2.34 3iaaA1 PRO 328 HG2 0.40 0.04 0.06 -0.04 2.03 2.49 3iaaA1 PRO 328 HG3 0.20 0.03 0.05 -0.04 2.03 2.27 3iaaA1 PRO 328 HD2 0.24 0.17 -0.16 -0.04 3.68 3.89 3iaaA1 PRO 328 HD3 0.13 0.21 0.12 -0.04 3.65 4.07 3iaaA1 ALA 330 HA 0.07 -0.08 0.28 -0.75 4.34 3.86 3iaaA1 ALA 330 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 3iaaA1 ARG 331 H 0.07 0.58 -0.79 -0.55 8.46 7.76 3iaaA1 ARG 331 HA 0.02 0.00 0.45 -0.75 4.34 4.05 3iaaA1 ARG 331 HB2 0.02 0.03 0.08 -0.04 1.90 2.00 3iaaA1 ARG 331 HB3 0.01 0.10 0.15 -0.04 1.80 2.02 3iaaA1 ARG 331 HG2 -0.04 -0.01 -0.17 -0.04 1.67 1.41 3iaaA1 ARG 331 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.64 3iaaA1 ARG 331 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.12 3iaaA1 ARG 331 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 3iaaA1 ARG 332 H 0.04 0.52 0.33 -0.55 8.46 8.79 3iaaA1 ARG 332 HA -0.11 0.03 0.45 -0.75 4.34 3.95 3iaaA1 ARG 332 HB2 -0.18 0.03 0.12 -0.04 1.90 1.84 3iaaA1 ARG 332 HB3 -0.09 -0.02 0.02 -0.04 1.80 1.66 3iaaA1 ARG 332 HG2 -0.77 0.13 -0.03 -0.04 1.67 0.97 3iaaA1 ARG 332 HG3 -0.62 -0.02 -0.20 -0.04 1.67 0.79 3iaaA1 ARG 332 HD2 -0.21 -0.08 0.07 -0.04 3.22 2.96 3iaaA1 ARG 332 HD3 -0.35 -0.12 0.01 -0.04 3.22 2.72 3iaaA1 VAL 333 H 0.14 0.17 -0.17 -0.55 8.24 7.82 3iaaA1 VAL 333 HA 0.25 0.08 0.34 -0.75 4.13 4.05 3iaaA1 VAL 333 HB 0.12 0.08 0.01 -0.04 2.12 2.29 3iaaA1 VAL 333 HG13 0.08 0.01 -0.36 -0.04 0.97 0.66 3iaaA1 VAL 333 HG23 0.28 0.01 -0.06 -0.04 0.95 1.14 3iaaA1 ASP 334 H 0.05 0.43 -0.41 -0.55 8.40 7.92 3iaaA1 ASP 334 HA 0.04 0.10 0.44 -0.75 4.63 4.45 3iaaA1 ASP 334 HB2 0.03 0.05 0.10 -0.04 2.71 2.85 3iaaA1 ASP 334 HB3 0.02 0.12 0.15 -0.04 2.70 2.95 3iaaA1 GLN 335 H 0.00 0.43 -0.11 -0.55 8.47 8.24 3iaaA1 GLN 335 HA -0.01 0.01 0.44 -0.75 4.36 4.05 3iaaA1 GLN 335 HB2 -0.05 0.12 0.17 -0.04 2.15 2.35 3iaaA1 GLN 335 HB3 -0.04 -0.07 0.05 -0.04 2.02 1.92 3iaaA1 GLN 335 HG2 -0.03 -0.08 0.06 -0.04 2.40 2.31 3iaaA1 GLN 335 HG3 -0.02 0.21 0.14 -0.04 2.39 2.67 3iaaA1 GLN 335 HE21 -0.07 -0.07 -0.04 -0.04 6.97 6.74 3iaaA1 GLN 335 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.58 3iaaA1 LEU 336 H 0.03 0.39 -0.29 -0.55 8.37 7.95 3iaaA1 LEU 336 HA 0.02 0.09 0.62 -0.75 4.35 4.32 3iaaA1 LEU 336 HB2 0.11 0.01 0.02 -0.04 1.64 1.75 3iaaA1 LEU 336 HB3 0.08 -0.00 0.08 -0.04 1.64 1.75 3iaaA1 LEU 336 HG -0.03 -0.01 -0.03 -0.04 1.64 1.53 3iaaA1 LEU 336 HD13 0.10 -0.00 -0.09 -0.04 0.93 0.89 3iaaA1 LEU 336 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 3iaaA1 GLY 337 H 0.03 0.30 -0.60 -0.55 8.43 7.61 3iaaA1 GLY 337 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 3iaaA1 GLY 337 HA3 0.03 -0.03 0.36 -0.51 4.01 3.86 3iaaA1 LEU 338 H 0.07 0.52 -0.06 -0.55 8.37 8.34 3iaaA1 LEU 338 HA 0.05 0.20 0.65 -0.75 4.35 4.50 3iaaA1 LEU 338 HB2 0.11 -0.07 0.01 -0.04 1.64 1.65 3iaaA1 LEU 338 HB3 0.06 0.01 0.07 -0.04 1.64 1.74 3iaaA1 LEU 338 HG 0.11 -0.04 -0.22 -0.04 1.64 1.45 3iaaA1 LEU 338 HD13 0.20 -0.03 -0.07 -0.04 0.93 0.99 3iaaA1 LEU 338 HD23 0.07 0.03 -0.21 -0.04 0.89 0.74 3iaaA1 GLY 339 H 0.04 0.21 -0.10 -0.55 8.43 8.03 3iaaA1 GLY 339 HA2 0.03 0.04 0.35 -0.51 4.01 3.92 3iaaA1 GLY 339 HA3 0.03 0.11 0.48 -0.51 4.01 4.11 3iaaA1 ALA 340 H 0.02 0.44 0.30 -0.55 8.40 8.62 3iaaA1 ALA 340 HA 0.02 0.12 0.82 -0.75 4.34 4.54 3iaaA1 ALA 340 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 3iaaA1 VAL 341 H 0.02 0.20 0.16 -0.55 8.24 8.07 3iaaA1 VAL 341 HA 0.02 0.29 1.07 -0.75 4.13 4.75 3iaaA1 VAL 341 HB 0.02 0.01 -0.02 -0.04 2.12 2.09 3iaaA1 VAL 341 HG13 0.03 0.05 -0.21 -0.04 0.97 0.80 3iaaA1 VAL 341 HG23 0.01 -0.01 0.04 -0.04 0.95 0.96 3iaaA1 LEU 342 H 0.01 0.80 0.16 -0.55 8.37 8.79 3iaaA1 LEU 342 HA 0.01 0.16 0.81 -0.75 4.35 4.57 3iaaA1 LEU 342 HB2 0.03 -0.02 -0.04 -0.04 1.64 1.57 3iaaA1 LEU 342 HB3 0.02 0.00 -0.35 -0.04 1.64 1.27 3iaaA1 LEU 342 HG 0.02 -0.06 -0.48 -0.04 1.64 1.08 3iaaA1 LEU 342 HD13 0.02 -0.00 -0.25 -0.04 0.93 0.66 3iaaA1 LEU 342 HD23 0.01 0.06 -0.17 -0.04 0.89 0.74 3iaaA1 PRO 343 HA -0.02 0.14 0.40 -0.51 4.44 4.45 3iaaA1 PRO 343 HB2 -0.01 -0.07 0.01 -0.04 2.28 2.18 3iaaA1 PRO 343 HB3 -0.01 0.04 0.02 -0.04 2.02 2.03 3iaaA1 PRO 343 HG2 0.00 0.02 0.02 -0.04 2.03 2.02 3iaaA1 PRO 343 HG3 0.00 0.07 -0.06 -0.04 2.03 2.00 3iaaA1 PRO 343 HD2 0.00 0.02 0.11 -0.04 3.68 3.78 3iaaA1 PRO 343 HD3 0.01 0.38 -0.21 -0.04 3.65 3.78 3iaaA1 GLY 344 H -0.04 0.85 0.27 -0.55 8.43 8.96 3iaaA1 GLY 344 HA2 -0.06 0.05 0.40 -0.51 4.01 3.90 3iaaA1 GLY 344 HA3 -0.03 -0.09 0.32 -0.51 4.01 3.71 3iaaA1 GLU 345 H -0.01 0.12 0.19 -0.55 8.60 8.35 3iaaA1 GLU 345 HA 0.01 0.05 0.28 -0.75 4.29 3.87 3iaaA1 GLU 345 HB2 -0.00 0.02 0.13 -0.04 2.09 2.20 3iaaA1 GLU 345 HB3 0.00 0.01 -0.03 -0.04 1.99 1.92 3iaaA1 GLU 345 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.31 3iaaA1 GLU 345 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 3iaaA1 LYS 346 H 0.00 0.46 -0.18 -0.55 8.42 8.15 3iaaA1 LYS 346 HA 0.01 -0.02 0.30 -0.75 4.32 3.85 3iaaA1 LYS 346 HB2 0.01 0.04 -0.24 -0.04 1.87 1.65 3iaaA1 LYS 346 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 3iaaA1 LYS 346 HG2 0.00 0.05 0.06 -0.04 1.46 1.53 3iaaA1 LYS 346 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 3iaaA1 LYS 346 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 3iaaA1 LYS 346 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 3iaaA1 LYS 346 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 3iaaA1 LYS 346 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 3iaaA1 ALA 347 H 0.03 0.38 -1.03 -0.55 8.40 7.24 3iaaA1 ALA 347 HA 0.06 0.08 0.35 -0.75 4.34 4.08 3iaaA1 ALA 347 HB3 0.10 0.10 -0.00 -0.04 1.41 1.56 3iaaA1 ASP 348 H 0.03 0.28 -0.18 -0.55 8.40 7.98 3iaaA1 ASP 348 HA 0.02 0.19 0.72 -0.75 4.63 4.81 3iaaA1 ASP 348 HB2 -0.01 -0.11 0.12 -0.04 2.71 2.67 3iaaA1 ASP 348 HB3 0.01 0.12 0.04 -0.04 2.70 2.84 3iaaA1 GLY 349 H -0.05 0.17 0.07 -0.55 8.43 8.08 3iaaA1 GLY 349 HA2 -0.05 0.11 0.24 -0.51 4.01 3.80 3iaaA1 GLY 349 HA3 -0.05 0.22 0.17 -0.51 4.01 3.84 3iaaA1 ASP 350 H -0.04 0.05 -0.19 -0.55 8.40 7.68 3iaaA1 ASP 350 HA -0.09 0.18 0.47 -0.75 4.63 4.44 3iaaA1 ASP 350 HB2 -0.03 -0.05 0.06 -0.04 2.71 2.64 3iaaA1 ASP 350 HB3 -0.04 0.06 -0.01 -0.04 2.70 2.66 3iaaA1 THR 351 H -0.02 0.09 -0.15 -0.55 8.28 7.64 3iaaA1 THR 351 HA -0.03 0.06 0.49 -0.75 4.39 4.16 3iaaA1 THR 351 HB 0.00 0.15 0.11 -0.04 4.32 4.54 3iaaA1 THR 351 HG23 -0.00 0.00 0.00 -0.04 1.22 1.18 3iaaA1 LEU 352 H -0.01 0.47 -0.30 -0.55 8.37 7.98 3iaaA1 LEU 352 HA 0.01 0.04 0.41 -0.75 4.35 4.06 3iaaA1 LEU 352 HB2 0.03 0.13 -0.12 -0.04 1.64 1.64 3iaaA1 LEU 352 HB3 0.08 0.10 -0.02 -0.04 1.64 1.75 3iaaA1 LEU 352 HG 0.12 -0.02 -0.17 -0.04 1.64 1.53 3iaaA1 LEU 352 HD13 0.08 -0.00 -0.11 -0.04 0.93 0.85 3iaaA1 LEU 352 HD23 -0.05 0.00 -0.15 -0.04 0.89 0.65 3iaaA1 LEU 353 H -0.13 0.34 -0.37 -0.55 8.37 7.66 3iaaA1 LEU 353 HA -0.59 0.04 0.29 -0.75 4.35 3.34 3iaaA1 LEU 353 HB2 -0.61 0.06 0.03 -0.04 1.64 1.08 3iaaA1 LEU 353 HB3 -0.24 0.10 0.16 -0.04 1.64 1.63 3iaaA1 LEU 353 HG -0.19 -0.04 -0.29 -0.04 1.64 1.07 3iaaA1 LEU 353 HD13 -0.67 -0.01 -0.06 -0.04 0.93 0.15 3iaaA1 LEU 353 HD23 -0.19 0.03 -0.04 -0.04 0.89 0.65 3iaaA1 ALA 354 H -0.09 0.36 -0.17 -0.55 8.40 7.95 3iaaA1 ALA 354 HA -0.03 0.06 0.43 -0.75 4.34 4.04 3iaaA1 ALA 354 HB3 -0.02 0.01 0.07 -0.04 1.41 1.42 3iaaA1 ALA 355 H -0.04 0.49 -0.23 -0.55 8.40 8.07 3iaaA1 ALA 355 HA -0.01 -0.02 0.38 -0.75 4.34 3.94 3iaaA1 ALA 355 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 3iaaA1 VAL 356 H -0.09 0.65 -0.17 -0.55 8.24 8.07 3iaaA1 VAL 356 HA -0.15 0.01 0.23 -0.75 4.13 3.46 3iaaA1 VAL 356 HB -0.33 0.11 0.06 -0.04 2.12 1.92 3iaaA1 VAL 356 HG13 -1.33 -0.00 -0.32 -0.04 0.97 -0.72 3iaaA1 VAL 356 HG23 -0.12 -0.00 -0.10 -0.04 0.95 0.69 3iaaA1 GLY 357 H -0.12 0.44 -0.26 -0.55 8.43 7.95 3iaaA1 GLY 357 HA2 0.49 0.05 0.39 -0.51 4.01 4.44 3iaaA1 GLY 357 HA3 0.26 0.03 0.26 -0.51 4.01 4.05 3iaaA1 ALA 358 H 0.02 0.56 -0.21 -0.55 8.40 8.23 3iaaA1 ALA 358 HA 0.06 -0.01 0.40 -0.75 4.34 4.04 3iaaA1 ALA 358 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 3iaaA1 VAL 359 H 0.02 0.76 -0.03 -0.55 8.24 8.44 3iaaA1 VAL 359 HA 0.04 -0.02 0.41 -0.75 4.13 3.81 3iaaA1 VAL 359 HB 0.03 -0.04 0.06 -0.04 2.12 2.13 3iaaA1 VAL 359 HG13 0.01 0.05 0.04 -0.04 0.97 1.03 3iaaA1 VAL 359 HG23 0.00 0.06 -0.22 -0.04 0.95 0.76 3iaaA1 ALA 360 H 0.11 0.29 -0.48 -0.55 8.40 7.78 3iaaA1 ALA 360 HA 0.12 0.15 0.56 -0.75 4.34 4.42 3iaaA1 ALA 360 HB3 0.32 0.02 0.06 -0.04 1.41 1.76 3iaaA1 ALA 361 H 0.10 0.30 -0.39 -0.55 8.40 7.86 3iaaA1 ALA 361 HA 0.07 0.18 0.78 -0.75 4.34 4.61 3iaaA1 ALA 361 HB3 0.08 -0.02 0.09 -0.04 1.41 1.52 3iaaA1 ASP 362 H 0.06 0.29 -0.31 -0.55 8.40 7.89 3iaaA1 ASP 362 HA 0.04 0.16 0.91 -0.75 4.63 4.98 3iaaA1 ASP 362 HB2 0.04 0.20 0.09 -0.04 2.71 2.99 3iaaA1 ASP 362 HB3 0.04 0.04 0.20 -0.04 2.70 2.93 3iaaA1 PRO 363 HA 0.03 0.15 0.38 -0.51 4.44 4.49 3iaaA1 PRO 363 HB2 0.02 0.01 -0.02 -0.04 2.28 2.25 3iaaA1 PRO 363 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 3iaaA1 PRO 363 HG2 0.02 -0.14 0.17 -0.04 2.03 2.03 3iaaA1 PRO 363 HG3 0.02 0.06 0.12 -0.04 2.03 2.19 3iaaA1 PRO 363 HD2 0.03 0.08 0.40 -0.04 3.68 4.15 3iaaA1 PRO 363 HD3 0.03 0.34 0.17 -0.04 3.65 4.15 3iaaA1 ALA 364 H 0.02 0.12 -0.04 -0.55 8.40 7.95 3iaaA1 ALA 364 HA 0.02 0.08 0.50 -0.75 4.34 4.19 3iaaA1 ALA 364 HB3 0.02 0.01 0.09 -0.04 1.41 1.48 3iaaA1 LEU 365 H 0.03 0.04 -0.14 -0.55 8.37 7.75 3iaaA1 LEU 365 HA 0.03 0.17 0.46 -0.75 4.35 4.25 3iaaA1 LEU 365 HB2 0.03 -0.10 0.10 -0.04 1.64 1.63 3iaaA1 LEU 365 HB3 0.04 0.11 0.14 -0.04 1.64 1.88 3iaaA1 LEU 365 HG 0.04 0.18 0.01 -0.04 1.64 1.82 3iaaA1 LEU 365 HD13 0.03 -0.04 -0.16 -0.04 0.93 0.72 3iaaA1 LEU 365 HD23 0.04 0.05 -0.17 -0.04 0.89 0.77 3iaaA1 LEU 366 H 0.04 0.52 -0.17 -0.55 8.37 8.22 3iaaA1 LEU 366 HA 0.04 0.08 0.43 -0.75 4.35 4.15 3iaaA1 LEU 366 HB2 0.04 -0.02 0.12 -0.04 1.64 1.73 3iaaA1 LEU 366 HB3 0.04 -0.02 0.05 -0.04 1.64 1.67 3iaaA1 LEU 366 HG 0.05 0.09 0.08 -0.04 1.64 1.81 3iaaA1 LEU 366 HD13 0.05 0.00 -0.19 -0.04 0.93 0.76 3iaaA1 LEU 366 HD23 0.06 0.01 0.09 -0.04 0.89 1.01 3iaaA1 ALA 367 H 0.03 0.43 -0.23 -0.55 8.40 8.08 3iaaA1 ALA 367 HA 0.02 -0.00 0.55 -0.75 4.34 4.15 3iaaA1 ALA 367 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 3iaaA1 ARG 368 H 0.03 0.45 -0.08 -0.55 8.46 8.31 3iaaA1 ARG 368 HA 0.04 -0.07 0.45 -0.75 4.34 4.00 3iaaA1 ARG 368 HB2 0.04 0.21 0.25 -0.04 1.90 2.35 3iaaA1 ARG 368 HB3 0.04 0.05 0.01 -0.04 1.80 1.86 3iaaA1 ARG 368 HG2 0.03 -0.11 0.04 -0.04 1.67 1.59 3iaaA1 ARG 368 HG3 0.03 0.00 0.04 -0.04 1.67 1.70 3iaaA1 ARG 368 HD2 0.03 0.29 0.02 -0.04 3.22 3.53 3iaaA1 ARG 368 HD3 0.02 -0.16 -0.03 -0.04 3.22 3.02 3iaaA1 VAL 369 H 0.04 0.63 0.01 -0.55 8.24 8.37 3iaaA1 VAL 369 HA 0.04 -0.01 0.43 -0.75 4.13 3.83 3iaaA1 VAL 369 HB 0.04 0.02 0.10 -0.04 2.12 2.24 3iaaA1 VAL 369 HG13 0.04 -0.01 -0.44 -0.04 0.97 0.53 3iaaA1 VAL 369 HG23 0.04 0.00 0.02 -0.04 0.95 0.97 3iaaA1 GLU 370 H 0.03 0.57 -0.12 -0.55 8.60 8.53 3iaaA1 GLU 370 HA 0.01 0.05 0.45 -0.75 4.29 4.05 3iaaA1 GLU 370 HB2 0.02 0.08 0.16 -0.04 2.09 2.31 3iaaA1 GLU 370 HB3 0.01 0.03 0.15 -0.04 1.99 2.14 3iaaA1 GLU 370 HG2 -0.00 -0.10 -0.02 -0.04 2.34 2.18 3iaaA1 GLU 370 HG3 -0.02 -0.06 -0.09 -0.04 2.34 2.13 3iaaA1 ALA 371 H 0.01 0.41 -0.36 -0.55 8.40 7.92 3iaaA1 ALA 371 HA -0.05 -0.04 0.35 -0.75 4.34 3.84 3iaaA1 ALA 371 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 3iaaA1 ARG 373 HA -0.07 -0.00 0.32 -0.75 4.34 3.84 3iaaA1 ARG 373 HB2 -0.03 0.03 0.17 -0.04 1.90 2.03 3iaaA1 ARG 373 HB3 -0.04 0.20 0.12 -0.04 1.80 2.04 3iaaA1 ARG 373 HG2 -0.17 -0.15 -0.26 -0.04 1.67 1.04 3iaaA1 ARG 373 HG3 -0.18 0.17 -0.06 -0.04 1.67 1.56 3iaaA1 ARG 373 HD2 -0.01 0.04 -0.19 -0.04 3.22 3.03 3iaaA1 ARG 373 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.12 3iaaA1 GLY 374 H -0.09 0.48 -1.34 -0.55 8.43 6.94 3iaaA1 GLY 374 HA2 -0.14 -0.02 0.44 -0.51 4.01 3.78 3iaaA1 GLY 374 HA3 -0.19 0.05 0.39 -0.51 4.01 3.76 3iaaA1 HIS 375 H -0.10 0.44 0.12 -0.55 8.41 8.32 3iaaA1 HIS 375 HA -0.03 0.03 0.42 -0.75 4.63 4.30 3iaaA1 HIS 375 HB2 -0.01 0.07 -0.03 -0.04 3.26 3.25 3iaaA1 HIS 375 HB3 -0.01 -0.16 -0.06 -0.04 3.20 2.93 3iaaA1 HIS 375 HD2 0.00 0.11 -0.04 -0.04 6.97 6.99 3iaaA1 HIS 375 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 3iaaA1 VAL 376 H 0.03 0.25 -0.27 -0.55 8.24 7.70 3iaaA1 VAL 376 HA 0.04 -0.07 0.39 -0.75 4.13 3.75 3iaaA1 VAL 376 HB -0.08 0.29 0.03 -0.04 2.12 2.32 3iaaA1 VAL 376 HG13 0.15 -0.03 -0.11 -0.04 0.97 0.93 3iaaA1 VAL 376 HG23 -0.00 -0.03 -0.11 -0.04 0.95 0.77 3iaaA1 ARG 377 H -0.13 0.58 -0.19 -0.55 8.46 8.17 3iaaA1 ARG 377 HA -0.16 0.01 0.47 -0.75 4.34 3.90 3iaaA1 ARG 377 HB2 -0.15 0.16 0.17 -0.04 1.90 2.05 3iaaA1 ARG 377 HB3 -0.16 -0.11 0.04 -0.04 1.80 1.53 3iaaA1 ARG 377 HG2 -0.34 0.35 0.11 -0.04 1.67 1.75 3iaaA1 ARG 377 HG3 -0.28 -0.07 0.02 -0.04 1.67 1.31 3iaaA1 ARG 377 HD2 -0.45 -0.11 0.04 -0.04 3.22 2.67 3iaaA1 ARG 377 HD3 -0.81 -0.08 -0.01 -0.04 3.22 2.29 3iaaA1 ARG 378 H -0.04 0.41 -0.18 -0.55 8.46 8.10 3iaaA1 ARG 378 HA -0.02 0.02 0.47 -0.75 4.34 4.05 3iaaA1 ARG 378 HB2 0.02 0.08 0.14 -0.04 1.90 2.09 3iaaA1 ARG 378 HB3 0.01 -0.08 0.07 -0.04 1.80 1.76 3iaaA1 ARG 378 HG2 -0.04 -0.05 0.02 -0.04 1.67 1.56 3iaaA1 ARG 378 HG3 -0.07 0.25 0.05 -0.04 1.67 1.86 3iaaA1 ARG 378 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 3iaaA1 ARG 378 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 3iaaA1 ALA 379 H 0.02 0.33 -0.59 -0.55 8.40 7.61 3iaaA1 ALA 379 HA 0.05 -0.02 0.23 -0.75 4.34 3.84 3iaaA1 ALA 379 HB3 0.06 -0.02 -0.19 -0.04 1.41 1.21 3iaaA1 GLY 380 H 0.01 0.24 -0.26 -0.55 8.43 7.87 3iaaA1 GLY 380 HA2 0.00 -0.01 0.28 -0.51 4.01 3.77 3iaaA1 GLY 380 HA3 0.01 0.14 0.75 -0.51 4.01 4.41 3iaaA1 GLY 381 H 0.03 0.54 -0.17 -0.55 8.43 8.28 3iaaA1 GLY 381 HA2 0.03 0.33 0.18 -0.51 4.01 4.05 3iaaA1 GLY 381 HA3 -0.02 -0.05 0.31 -0.51 4.01 3.73 3iaaA1 ALA 382 H -0.02 0.16 0.17 -0.55 8.40 8.16 3iaaA1 ALA 382 HA 0.06 0.04 0.26 -0.75 4.34 3.94 3iaaA1 ALA 382 HB3 0.01 0.02 -0.04 -0.04 1.41 1.35 3iaaA1 ALA 383 H 0.00 0.21 -0.08 -0.55 8.40 7.99 3iaaA1 ALA 383 HA 0.01 0.04 0.39 -0.75 4.34 4.04 3iaaA1 ALA 383 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 3iaaA1 ARG 384 H 0.01 0.47 -0.34 -0.55 8.46 8.04 3iaaA1 ARG 384 HA 0.00 0.03 0.39 -0.75 4.34 4.01 3iaaA1 ARG 384 HB2 0.01 0.01 0.08 -0.04 1.90 1.95 3iaaA1 ARG 384 HB3 0.00 0.13 -0.08 -0.04 1.80 1.81 3iaaA1 ARG 384 HG2 -0.01 -0.09 -0.12 -0.04 1.67 1.41 3iaaA1 ARG 384 HG3 0.00 -0.06 0.04 -0.04 1.67 1.61 3iaaA1 ARG 384 HD2 0.02 0.04 0.06 -0.04 3.22 3.29 3iaaA1 ARG 384 HD3 0.01 0.18 0.04 -0.04 3.22 3.41 3iaaA1 ALA 385 H 0.00 0.41 -0.27 -0.55 8.40 8.00 3iaaA1 ALA 385 HA -0.06 0.03 0.46 -0.75 4.34 4.02 3iaaA1 ALA 385 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 3iaaA1 ALA 386 H 0.01 0.52 -0.11 -0.55 8.40 8.27 3iaaA1 ALA 386 HA -0.02 -0.00 0.36 -0.75 4.34 3.93 3iaaA1 ALA 386 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 3iaaA1 ASP 387 H 0.01 0.42 -0.30 -0.55 8.40 7.98 3iaaA1 ASP 387 HA 0.02 0.02 0.44 -0.75 4.63 4.36 3iaaA1 ASP 387 HB2 0.00 0.14 0.19 -0.04 2.71 3.01 3iaaA1 ASP 387 HB3 0.01 -0.05 -0.02 -0.04 2.70 2.59 3iaaA1 ALA 388 H -0.02 0.62 -0.12 -0.55 8.40 8.34 3iaaA1 ALA 388 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 3iaaA1 ALA 388 HB3 -0.06 0.03 0.10 -0.04 1.41 1.43 3iaaA1 VAL 389 H -0.04 0.71 -0.07 -0.55 8.24 8.29 3iaaA1 VAL 389 HA -0.01 -0.03 0.29 -0.75 4.13 3.63 3iaaA1 VAL 389 HB -0.06 0.09 0.08 -0.04 2.12 2.18 3iaaA1 VAL 389 HG13 -0.07 -0.01 -0.22 -0.04 0.97 0.63 3iaaA1 VAL 389 HG23 -0.08 0.04 -0.06 -0.04 0.95 0.81 3iaaA1 GLU 390 H -0.01 0.62 -0.28 -0.55 8.60 8.39 3iaaA1 GLU 390 HA -0.01 0.01 0.35 -0.75 4.29 3.89 3iaaA1 GLU 390 HB2 0.03 0.14 0.17 -0.04 2.09 2.40 3iaaA1 GLU 390 HB3 0.06 -0.07 0.01 -0.04 1.99 1.95 3iaaA1 GLU 390 HG2 0.09 -0.03 0.01 -0.04 2.34 2.37 3iaaA1 GLU 390 HG3 -0.01 0.08 0.05 -0.04 2.34 2.42 3iaaA1 ALA 391 H 0.03 0.54 -0.15 -0.55 8.40 8.27 3iaaA1 ALA 391 HA 0.03 0.02 0.56 -0.75 4.34 4.20 3iaaA1 ALA 391 HB3 0.04 0.02 0.10 -0.04 1.41 1.52 3iaaA1 TYR 392 H 0.14 0.71 -0.01 -0.55 8.29 8.58 3iaaA1 TYR 392 HA -0.02 -0.02 0.45 -0.75 4.56 4.21 3iaaA1 TYR 392 HB2 -0.05 0.04 0.07 -0.04 3.06 3.08 3iaaA1 TYR 392 HB3 -0.05 0.15 0.10 -0.04 2.98 3.14 3iaaA1 TYR 392 HD2 -0.04 0.02 -0.11 -0.04 7.15 6.98 3iaaA1 TYR 392 HE2 -0.03 -0.03 -0.17 -0.04 6.85 6.58 3iaaA1 LEU 393 H 0.08 0.67 -0.18 -0.55 8.37 8.40 3iaaA1 LEU 393 HA -0.05 -0.01 0.33 -0.75 4.35 3.87 3iaaA1 LEU 393 HB2 0.01 0.17 0.09 -0.04 1.64 1.87 3iaaA1 LEU 393 HB3 0.02 0.11 0.02 -0.04 1.64 1.75 3iaaA1 LEU 393 HG 0.01 -0.00 -0.04 -0.04 1.64 1.57 3iaaA1 LEU 393 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.77 3iaaA1 LEU 393 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 3iaaA1 ALA 394 H 0.00 0.33 -0.36 -0.55 8.40 7.82 3iaaA1 ALA 394 HA -0.01 0.07 0.55 -0.75 4.34 4.20 3iaaA1 ALA 394 HB3 0.01 -0.01 0.11 -0.04 1.41 1.47 3iaaA1 ARG 395 H -0.04 0.57 -0.00 -0.55 8.46 8.44 3iaaA1 ARG 395 HA -0.03 -0.04 0.45 -0.75 4.34 3.96 3iaaA1 ARG 395 HB2 -0.02 -0.06 0.11 -0.04 1.90 1.90 3iaaA1 ARG 395 HB3 -0.09 0.08 0.19 -0.04 1.80 1.94 3iaaA1 ARG 395 HG2 -0.10 0.02 -0.24 -0.04 1.67 1.31 3iaaA1 ARG 395 HG3 -0.04 -0.05 0.02 -0.04 1.67 1.56 3iaaA1 ARG 395 HD2 -0.00 -0.06 -0.02 -0.04 3.22 3.10 3iaaA1 ARG 395 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.14 3iaaA1 ALA 396 H -0.18 0.49 -0.29 -0.55 8.40 7.87 3iaaA1 ALA 396 HA -0.11 0.10 0.58 -0.75 4.34 4.16 3iaaA1 ALA 396 HB3 -0.27 0.00 0.05 -0.04 1.41 1.15