============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 4 0.900 28.514 13.015 -37.133 -99.200 -91.000 HIS 6 0.900 33.506 17.549 -47.178 -99.200 -91.000 PHE 9 1.000 38.100 16.654 -46.733 -99.200 -91.000 PHE 25 1.000 48.119 22.812 -64.539 -99.200 -91.000 PHE 39 1.000 52.701 35.758 -61.118 -99.200 -91.000 TYR 42 0.840 48.438 33.514 -49.440 -99.200 -91.000 PHE 60 1.000 20.956 46.397 -52.831 -99.200 -91.000 HIS 61 0.900 24.697 51.077 -61.338 -99.200 -91.000 TYR 85 0.840 57.033 18.176 -68.352 -99.200 -91.000 TRP 99 1.040 67.765 29.837 -71.930 -99.200 -91.000 TRP6 99 1.020 66.801 28.585 -73.649 -99.200 -91.000 HIS 102 0.900 67.080 36.789 -67.658 -99.200 -91.000 PHE 111 1.000 65.182 27.542 -56.950 -99.200 -91.000 TYR 112 0.840 69.808 28.386 -60.440 -99.200 -91.000 TRP 115 1.040 80.949 22.104 -51.816 -99.200 -91.000 TRP6 115 1.020 81.415 21.122 -49.743 -99.200 -91.000 TYR 116 0.840 83.413 22.214 -55.179 -99.200 -91.000 PHE 123 1.000 74.323 19.066 -54.608 -99.200 -91.000 TYR 126 0.840 74.548 25.609 -59.967 -99.200 -91.000 TYR 130 0.840 73.852 28.829 -68.092 -99.200 -91.000 TYR 147 0.840 53.139 10.897 -78.731 -99.200 -91.000 HIS 156 0.900 62.385 33.179 -58.032 -99.200 -91.000 HIS 170 0.900 57.375 28.985 -50.488 -99.200 -91.000 TRP 187 1.040 52.148 32.977 -77.966 -99.200 -91.000 TRP6 187 1.020 51.681 35.218 -77.466 -99.200 -91.000 HIS 191 0.900 55.104 36.387 -71.631 -99.200 -91.000 PHE 192 1.000 63.242 30.230 -70.354 -99.200 -91.000 PHE 202 1.000 45.672 41.564 -64.929 -99.200 -91.000 HIS 217 0.900 43.731 21.905 -34.216 -99.200 -91.000 PHE 219 1.000 48.038 14.211 -31.729 -99.200 -91.000 HIS 224 0.900 39.014 20.506 -32.127 -99.200 -91.000 TRP 226 1.040 34.111 13.210 -37.885 -99.200 -91.000 TRP6 226 1.020 36.243 12.523 -37.261 -99.200 -91.000 HIS 236 0.900 30.190 14.170 -18.598 -99.200 -91.000 TRP 248 1.040 31.261 -4.956 -40.000 -99.200 -91.000 TRP6 248 1.020 33.492 -4.518 -40.523 -99.200 -91.000 HIS 249 0.900 35.820 -11.724 -41.986 -99.200 -91.000 HIS 252 0.900 41.227 -3.900 -41.357 -99.200 -91.000 TRP 255 1.040 38.692 4.319 -39.984 -99.200 -91.000 TRP6 255 1.020 39.225 6.380 -40.962 -99.200 -91.000 TYR 265 0.840 45.986 18.140 -43.408 -99.200 -91.000 HIS 266 0.900 42.315 21.049 -46.406 -99.200 -91.000 HIS 273 0.900 39.093 32.234 -53.600 -99.200 -91.000 TYR 276 0.840 34.331 41.975 -55.672 -99.200 -91.000 PHE 291 1.000 50.850 64.979 -53.851 -99.200 -91.000 PHE 304 1.000 45.279 43.234 -40.368 -99.200 -91.000 HIS 306 0.900 52.446 37.545 -35.191 -99.200 -91.000 TYR 307 0.840 52.541 37.623 -41.070 -99.200 -91.000 PHE 314 1.000 48.053 46.228 -51.738 -99.200 -91.000 TYR 336 0.840 38.717 23.035 -65.797 -99.200 -91.000 TRP 351 1.040 33.954 55.333 -49.110 -99.200 -91.000 TRP6 351 1.020 32.662 55.691 -47.189 -99.200 -91.000 PHE 358 1.000 45.618 48.275 -31.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1iC1 ALA 7 HA -0.01 -0.06 0.18 -0.75 4.34 3.70 1s1iC1 ALA 7 HB3 -0.04 -0.06 -0.39 -0.04 1.41 0.88 1s1iC1 PRO 8 HA -0.02 0.23 0.35 -0.51 4.44 4.48 1s1iC1 PRO 8 HB2 -0.03 0.10 -0.00 -0.04 2.28 2.31 1s1iC1 PRO 8 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.07 1s1iC1 PRO 8 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 1s1iC1 PRO 8 HG3 -0.01 -0.00 0.01 -0.04 2.03 1.99 1s1iC1 PRO 8 HD2 -0.03 0.02 0.40 -0.04 3.68 4.03 1s1iC1 PRO 8 HD3 -0.01 0.11 -0.39 -0.04 3.65 3.31 1s1iC1 ARG 9 H -0.01 0.07 0.15 -0.55 8.46 8.11 1s1iC1 ARG 9 HA -0.05 0.02 0.46 -0.75 4.34 4.02 1s1iC1 ARG 9 HB2 0.02 0.05 0.13 -0.04 1.90 2.05 1s1iC1 ARG 9 HB3 0.01 -0.05 0.15 -0.04 1.80 1.86 1s1iC1 ARG 9 HG2 0.07 0.30 -0.26 -0.04 1.67 1.74 1s1iC1 ARG 9 HG3 0.03 -0.09 0.04 -0.04 1.67 1.61 1s1iC1 ARG 9 HD2 0.03 -0.04 0.15 -0.04 3.22 3.32 1s1iC1 ARG 9 HD3 0.06 -0.01 0.07 -0.04 3.22 3.30 1s1iC1 HIS 10 H 0.11 0.03 0.21 -0.55 8.41 8.21 1s1iC1 HIS 10 HA 0.19 0.07 0.64 -0.75 4.63 4.79 1s1iC1 HIS 10 HB2 0.34 -0.16 0.12 -0.04 3.26 3.53 1s1iC1 HIS 10 HB3 0.71 0.44 0.11 -0.04 3.20 4.42 1s1iC1 HIS 10 HD2 0.10 -0.06 0.09 -0.04 6.97 7.06 1s1iC1 HIS 10 HE1 0.09 -0.05 -0.06 -0.04 7.75 7.68 1s1iC1 GLY 11 H 0.34 0.04 0.21 -0.55 8.43 8.48 1s1iC1 GLY 11 HA2 0.36 -0.03 0.42 -0.51 4.01 4.25 1s1iC1 GLY 11 HA3 0.46 0.04 0.43 -0.51 4.01 4.43 1s1iC1 HIS 12 H 0.05 0.23 0.17 -0.55 8.41 8.32 1s1iC1 HIS 12 HA 0.05 0.19 0.88 -0.75 4.63 5.00 1s1iC1 HIS 12 HB2 0.03 0.09 0.10 -0.04 3.26 3.44 1s1iC1 HIS 12 HB3 0.09 -0.01 -0.10 -0.04 3.20 3.14 1s1iC1 HIS 12 HD2 0.04 0.23 -0.09 -0.04 6.97 7.10 1s1iC1 HIS 12 HE1 0.31 -0.01 0.02 -0.04 7.75 8.01 1s1iC1 LEU 13 H 0.01 0.09 0.12 -0.55 8.37 8.05 1s1iC1 LEU 13 HA -0.29 0.16 0.55 -0.75 4.35 4.01 1s1iC1 LEU 13 HB2 -0.04 -0.04 0.05 -0.04 1.64 1.57 1s1iC1 LEU 13 HB3 -0.10 -0.03 0.07 -0.04 1.64 1.54 1s1iC1 LEU 13 HG -0.02 0.02 0.08 -0.04 1.64 1.68 1s1iC1 LEU 13 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 1s1iC1 LEU 13 HD23 -0.05 0.01 0.01 -0.04 0.89 0.82 1s1iC1 GLY 14 H -0.28 0.26 -0.17 -0.55 8.43 7.69 1s1iC1 GLY 14 HA2 -0.02 -0.03 0.29 -0.51 4.01 3.74 1s1iC1 GLY 14 HA3 -0.01 0.09 0.54 -0.51 4.01 4.12 1s1iC1 PHE 15 H -0.28 0.16 0.03 -0.55 8.34 7.69 1s1iC1 PHE 15 HA 0.04 0.05 0.64 -0.75 4.62 4.59 1s1iC1 PHE 15 HB2 -0.01 0.05 -0.02 -0.04 3.15 3.13 1s1iC1 PHE 15 HB3 0.08 -0.02 0.11 -0.04 3.06 3.19 1s1iC1 PHE 15 HD2 0.07 -0.02 -0.07 -0.04 7.28 7.21 1s1iC1 PHE 15 HE2 -0.48 -0.01 0.01 -0.04 7.38 6.86 1s1iC1 PHE 15 HZ -0.30 -0.11 0.07 -0.04 7.32 6.94 1s1iC1 LEU 16 H 0.08 0.30 0.26 -0.55 8.37 8.47 1s1iC1 LEU 16 HA 0.05 0.34 0.15 -0.75 4.35 4.13 1s1iC1 LEU 16 HB2 -0.03 0.00 -0.03 -0.04 1.64 1.54 1s1iC1 LEU 16 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.61 1s1iC1 LEU 16 HG -0.08 0.19 0.10 -0.04 1.64 1.81 1s1iC1 LEU 16 HD13 -0.19 0.14 -0.62 -0.04 0.93 0.23 1s1iC1 LEU 16 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.76 1s1iC1 PRO 17 HA 0.01 0.09 0.37 -0.51 4.44 4.40 1s1iC1 PRO 17 HB2 0.04 0.14 -0.13 -0.04 2.28 2.29 1s1iC1 PRO 17 HB3 -0.03 0.01 0.07 -0.04 2.02 2.02 1s1iC1 PRO 17 HG2 0.04 0.02 -0.16 -0.04 2.03 1.89 1s1iC1 PRO 17 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 1s1iC1 PRO 17 HD2 0.04 0.11 0.39 -0.04 3.68 4.17 1s1iC1 PRO 17 HD3 0.01 0.11 0.18 -0.04 3.65 3.91 1s1iC1 ARG 18 H 0.11 0.10 -0.31 -0.55 8.46 7.81 1s1iC1 ARG 18 HA 0.27 0.04 0.19 -0.75 4.34 4.09 1s1iC1 ARG 18 HB2 0.27 0.19 0.50 -0.04 1.90 2.81 1s1iC1 ARG 18 HB3 0.30 0.09 0.08 -0.04 1.80 2.23 1s1iC1 ARG 18 HG2 0.42 0.11 -0.45 -0.04 1.67 1.72 1s1iC1 ARG 18 HG3 0.63 -0.02 -0.04 -0.04 1.67 2.20 1s1iC1 ARG 18 HD2 0.20 -0.04 -0.15 -0.04 3.22 3.20 1s1iC1 ARG 18 HD3 0.27 0.14 -0.11 -0.04 3.22 3.48 1s1iC1 LYS 19 H 0.08 0.10 0.00 -0.55 8.42 8.05 1s1iC1 LYS 19 HA -0.06 0.07 0.56 -0.75 4.32 4.14 1s1iC1 LYS 19 HB2 -0.01 0.32 0.11 -0.04 1.87 2.24 1s1iC1 LYS 19 HB3 -0.05 -0.21 0.19 -0.04 1.79 1.67 1s1iC1 LYS 19 HG2 0.03 -0.16 0.01 -0.04 1.46 1.29 1s1iC1 LYS 19 HG3 0.01 0.03 0.06 -0.04 1.46 1.51 1s1iC1 LYS 19 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1s1iC1 LYS 19 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1s1iC1 LYS 19 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1s1iC1 LYS 19 HE3 -0.02 -0.02 0.09 -0.04 2.99 2.99 1s1iC1 ARG 20 H -0.16 0.01 0.05 -0.55 8.46 7.81 1s1iC1 ARG 20 HA -0.92 0.21 0.51 -0.75 4.34 3.39 1s1iC1 ARG 20 HB2 -0.09 -0.02 -0.02 -0.04 1.90 1.73 1s1iC1 ARG 20 HB3 -0.12 -0.04 0.15 -0.04 1.80 1.75 1s1iC1 ARG 20 HG2 -0.08 -0.02 -0.00 -0.04 1.67 1.53 1s1iC1 ARG 20 HG3 -0.10 0.01 0.01 -0.04 1.67 1.55 1s1iC1 ARG 20 HD2 -0.14 -0.01 -0.09 -0.04 3.22 2.94 1s1iC1 ARG 20 HD3 -0.37 0.06 -0.56 -0.04 3.22 2.31 1s1iC1 ALA 21 H 0.05 0.17 0.09 -0.55 8.40 8.16 1s1iC1 ALA 21 HA 0.12 0.25 1.08 -0.75 4.34 5.03 1s1iC1 ALA 21 HB3 0.17 0.09 0.09 -0.04 1.41 1.73 1s1iC1 ALA 22 H 0.03 0.13 0.10 -0.55 8.40 8.12 1s1iC1 ALA 22 HA 0.01 0.00 0.61 -0.75 4.34 4.20 1s1iC1 ALA 22 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1s1iC1 SER 23 H 0.00 0.03 0.13 -0.55 8.46 8.07 1s1iC1 SER 23 HA -0.01 -0.04 0.39 -0.75 4.49 4.07 1s1iC1 SER 23 HB2 0.00 0.36 0.12 -0.04 3.95 4.39 1s1iC1 SER 23 HB3 -0.01 -0.07 0.09 -0.04 3.93 3.91 1s1iC1 ILE 24 H -0.06 0.14 0.04 -0.55 8.25 7.82 1s1iC1 ILE 24 HA -0.02 0.22 0.81 -0.75 4.18 4.43 1s1iC1 ILE 24 HB -0.05 -0.01 0.06 -0.04 1.89 1.85 1s1iC1 ILE 24 HG12 -0.05 0.01 0.09 -0.04 1.49 1.50 1s1iC1 ILE 24 HG13 -0.05 -0.02 0.19 -0.04 1.21 1.28 1s1iC1 ILE 24 HG23 -0.20 -0.00 0.03 -0.04 0.93 0.71 1s1iC1 ILE 24 HD13 0.00 0.01 0.03 -0.04 0.88 0.89 1s1iC1 ARG 25 H -0.02 0.29 -0.42 -0.55 8.46 7.76 1s1iC1 ARG 25 HA 0.00 0.21 0.83 -0.75 4.34 4.62 1s1iC1 ARG 25 HB2 0.02 -0.06 -0.06 -0.04 1.90 1.76 1s1iC1 ARG 25 HB3 0.05 0.12 -0.07 -0.04 1.80 1.86 1s1iC1 ARG 25 HG2 0.22 0.13 -0.04 -0.04 1.67 1.94 1s1iC1 ARG 25 HG3 -0.09 -0.21 -0.32 -0.04 1.67 1.01 1s1iC1 ARG 25 HD2 0.14 0.13 -0.34 -0.04 3.22 3.10 1s1iC1 ARG 25 HD3 0.25 -0.11 -0.10 -0.04 3.22 3.21 1s1iC1 ALA 26 H -0.03 0.21 0.05 -0.55 8.40 8.07 1s1iC1 ALA 26 HA -0.02 0.11 0.38 -0.75 4.34 4.05 1s1iC1 ALA 26 HB3 -0.05 -0.01 -0.17 -0.04 1.41 1.13 1s1iC1 ARG 27 H -0.02 0.18 0.01 -0.55 8.46 8.08 1s1iC1 ARG 27 HA -0.02 0.21 0.86 -0.75 4.34 4.64 1s1iC1 ARG 27 HB2 0.00 0.05 -0.05 -0.04 1.90 1.86 1s1iC1 ARG 27 HB3 0.00 0.05 -0.13 -0.04 1.80 1.68 1s1iC1 ARG 27 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.61 1s1iC1 ARG 27 HG3 0.00 0.01 -0.01 -0.04 1.67 1.63 1s1iC1 ARG 27 HD2 -0.02 -0.08 0.16 -0.04 3.22 3.24 1s1iC1 ARG 27 HD3 0.00 0.01 0.06 -0.04 3.22 3.25 1s1iC1 VAL 28 H -0.10 0.19 -0.05 -0.55 8.24 7.73 1s1iC1 VAL 28 HA -0.15 -0.06 0.13 -0.75 4.13 3.30 1s1iC1 VAL 28 HB -0.43 0.10 0.02 -0.04 2.12 1.77 1s1iC1 VAL 28 HG13 -0.16 -0.00 -0.07 -0.04 0.97 0.70 1s1iC1 VAL 28 HG23 -0.74 0.00 -0.05 -0.04 0.95 0.12 1s1iC1 LYS 29 H -0.14 0.05 0.21 -0.55 8.42 7.99 1s1iC1 LYS 29 HA -0.06 0.12 0.50 -0.75 4.32 4.13 1s1iC1 LYS 29 HB2 -0.08 -0.08 0.13 -0.04 1.87 1.80 1s1iC1 LYS 29 HB3 -0.05 -0.00 0.03 -0.04 1.79 1.73 1s1iC1 LYS 29 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.45 1s1iC1 LYS 29 HG3 -0.02 0.05 0.07 -0.04 1.46 1.51 1s1iC1 LYS 29 HD2 -0.01 0.05 0.06 -0.04 1.69 1.74 1s1iC1 LYS 29 HD3 -0.06 0.01 0.18 -0.04 1.68 1.77 1s1iC1 LYS 29 HE2 -0.05 -0.06 0.08 -0.04 2.99 2.92 1s1iC1 LYS 29 HE3 -0.00 0.02 0.04 -0.04 2.99 3.02 1s1iC1 ALA 30 H -0.28 0.05 0.00 -0.55 8.40 7.63 1s1iC1 ALA 30 HA -0.09 0.29 1.01 -0.75 4.34 4.79 1s1iC1 ALA 30 HB3 -0.29 0.00 -0.04 -0.04 1.41 1.05 1s1iC1 PHE 31 H 0.04 0.25 0.16 -0.55 8.34 8.23 1s1iC1 PHE 31 HA -0.09 0.15 0.91 -0.75 4.62 4.84 1s1iC1 PHE 31 HB2 -0.05 0.01 -0.02 -0.04 3.15 3.05 1s1iC1 PHE 31 HB3 -0.03 0.03 0.04 -0.04 3.06 3.06 1s1iC1 PHE 31 HD2 -0.05 -0.03 -0.06 -0.04 7.28 7.10 1s1iC1 PHE 31 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.28 1s1iC1 PHE 31 HZ -0.04 0.10 -0.06 -0.04 7.32 7.27 1s1iC1 PRO 32 HA 0.58 0.06 0.37 -0.51 4.44 4.94 1s1iC1 PRO 32 HB2 0.14 0.12 -0.08 -0.04 2.28 2.42 1s1iC1 PRO 32 HB3 0.19 -0.02 -0.04 -0.04 2.02 2.11 1s1iC1 PRO 32 HG2 0.12 0.01 -0.08 -0.04 2.03 2.03 1s1iC1 PRO 32 HG3 0.11 0.03 0.01 -0.04 2.03 2.14 1s1iC1 PRO 32 HD2 0.30 0.09 0.14 -0.04 3.68 4.16 1s1iC1 PRO 32 HD3 0.11 0.12 0.19 -0.04 3.65 4.02 1s1iC1 LYS 33 H 0.32 0.20 0.19 -0.55 8.42 8.57 1s1iC1 LYS 33 HA 0.11 0.16 0.86 -0.75 4.32 4.70 1s1iC1 LYS 33 HB2 0.21 0.02 0.06 -0.04 1.87 2.12 1s1iC1 LYS 33 HB3 0.12 -0.01 0.09 -0.04 1.79 1.94 1s1iC1 LYS 33 HG2 0.07 0.01 0.07 -0.04 1.46 1.56 1s1iC1 LYS 33 HG3 0.07 -0.03 -0.01 -0.04 1.46 1.46 1s1iC1 LYS 33 HD2 0.04 -0.07 -0.31 -0.04 1.69 1.31 1s1iC1 LYS 33 HD3 0.04 0.07 -0.14 -0.04 1.68 1.62 1s1iC1 LYS 33 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 1s1iC1 LYS 33 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.89 1s1iC1 ASP 34 H 0.03 0.21 0.11 -0.55 8.40 8.21 1s1iC1 ASP 34 HA 0.02 0.37 1.42 -0.75 4.63 5.69 1s1iC1 ASP 34 HB2 -0.01 0.13 0.02 -0.04 2.71 2.80 1s1iC1 ASP 34 HB3 0.02 -0.01 -0.34 -0.04 2.70 2.33 1s1iC1 ASP 35 H -0.01 0.32 0.17 -0.55 8.40 8.33 1s1iC1 ASP 35 HA -0.01 0.17 0.63 -0.75 4.63 4.66 1s1iC1 ASP 35 HB2 -0.01 0.03 -0.01 -0.04 2.71 2.68 1s1iC1 ASP 35 HB3 -0.01 -0.06 0.07 -0.04 2.70 2.66 1s1iC1 ARG 36 H -0.02 0.09 0.06 -0.55 8.46 8.04 1s1iC1 ARG 36 HA -0.04 -0.01 0.30 -0.75 4.34 3.84 1s1iC1 ARG 36 HB2 -0.03 0.13 -0.10 -0.04 1.90 1.86 1s1iC1 ARG 36 HB3 -0.04 0.01 0.18 -0.04 1.80 1.92 1s1iC1 ARG 36 HG2 -0.01 0.03 -0.00 -0.04 1.67 1.64 1s1iC1 ARG 36 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 1s1iC1 ARG 36 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1s1iC1 ARG 36 HD3 -0.01 -0.18 -0.20 -0.04 3.22 2.79 1s1iC1 SER 37 H -0.10 0.09 -0.27 -0.55 8.46 7.63 1s1iC1 SER 37 HA -0.15 0.24 0.87 -0.75 4.49 4.70 1s1iC1 SER 37 HB2 -0.12 0.02 0.10 -0.04 3.95 3.90 1s1iC1 SER 37 HB3 -0.07 0.08 -0.31 -0.04 3.93 3.59 1s1iC1 LYS 38 H -0.29 0.12 0.06 -0.55 8.42 7.75 1s1iC1 LYS 38 HA -1.12 0.08 0.25 -0.75 4.32 2.78 1s1iC1 LYS 38 HB2 -0.34 -0.29 -0.45 -0.04 1.87 0.74 1s1iC1 LYS 38 HB3 -0.80 0.15 -0.14 -0.04 1.79 0.96 1s1iC1 LYS 38 HG2 -0.30 -0.03 -0.04 -0.04 1.46 1.04 1s1iC1 LYS 38 HG3 -0.23 0.05 -0.13 -0.04 1.46 1.11 1s1iC1 LYS 38 HD2 -0.96 0.02 -0.07 -0.04 1.69 0.64 1s1iC1 LYS 38 HD3 -0.75 -0.05 -0.15 -0.04 1.68 0.69 1s1iC1 LYS 38 HE2 -0.04 -0.02 -0.07 -0.04 2.99 2.82 1s1iC1 LYS 38 HE3 -0.13 0.02 -0.07 -0.04 2.99 2.77 1s1iC1 PRO 39 HA -0.21 0.11 0.15 -0.51 4.44 3.98 1s1iC1 PRO 39 HB2 -0.04 -0.26 -0.16 -0.04 2.28 1.78 1s1iC1 PRO 39 HB3 -0.07 -0.11 -1.29 -0.04 2.02 0.51 1s1iC1 PRO 39 HG2 0.07 0.10 -0.21 -0.04 2.03 1.95 1s1iC1 PRO 39 HG3 0.03 0.09 -0.25 -0.04 2.03 1.85 1s1iC1 PRO 39 HD2 0.12 0.18 0.33 -0.04 3.68 4.27 1s1iC1 PRO 39 HD3 -0.07 -0.09 0.11 -0.04 3.65 3.55 1s1iC1 VAL 40 H -0.08 0.14 0.05 -0.55 8.24 7.80 1s1iC1 VAL 40 HA -0.13 0.14 0.43 -0.75 4.13 3.82 1s1iC1 VAL 40 HB -0.04 0.03 -0.02 -0.04 2.12 2.05 1s1iC1 VAL 40 HG13 0.01 -0.05 -0.22 -0.04 0.97 0.66 1s1iC1 VAL 40 HG23 -0.02 -0.00 -0.30 -0.04 0.95 0.59 1s1iC1 ALA 41 H -0.01 -0.07 -0.16 -0.55 8.40 7.61 1s1iC1 ALA 41 HA 0.03 -0.00 0.09 -0.75 4.34 3.70 1s1iC1 ALA 41 HB3 0.04 0.05 0.07 -0.04 1.41 1.53 1s1iC1 LEU 42 H 0.02 0.69 -0.51 -0.55 8.37 8.02 1s1iC1 LEU 42 HA 0.11 0.13 0.45 -0.75 4.35 4.29 1s1iC1 LEU 42 HB2 0.12 -0.03 0.05 -0.04 1.64 1.74 1s1iC1 LEU 42 HB3 0.41 0.14 0.00 -0.04 1.64 2.15 1s1iC1 LEU 42 HG 0.14 -0.01 -0.13 -0.04 1.64 1.60 1s1iC1 LEU 42 HD13 0.02 -0.04 0.04 -0.04 0.93 0.90 1s1iC1 LEU 42 HD23 0.38 -0.03 -0.14 -0.04 0.89 1.07 1s1iC1 THR 43 H 0.09 0.67 -0.37 -0.55 8.28 8.12 1s1iC1 THR 43 HA 0.06 -0.08 0.22 -0.75 4.39 3.84 1s1iC1 THR 43 HB 0.21 -0.01 0.08 -0.04 4.32 4.55 1s1iC1 THR 43 HG23 0.11 -0.02 -0.08 -0.04 1.22 1.19 1s1iC1 SER 44 H 0.13 0.07 -0.23 -0.55 8.46 7.89 1s1iC1 SER 44 HA 0.09 0.18 0.61 -0.75 4.49 4.61 1s1iC1 SER 44 HB2 0.07 -0.07 0.02 -0.04 3.95 3.93 1s1iC1 SER 44 HB3 0.02 0.14 0.03 -0.04 3.93 4.08 1s1iC1 PHE 45 H 0.14 0.18 -0.02 -0.55 8.34 8.10 1s1iC1 PHE 45 HA -0.01 0.11 0.68 -0.75 4.62 4.65 1s1iC1 PHE 45 HB2 0.01 0.19 -0.40 -0.04 3.15 2.90 1s1iC1 PHE 45 HB3 0.01 0.02 0.02 -0.04 3.06 3.06 1s1iC1 PHE 45 HD2 -0.02 0.02 -0.24 -0.04 7.28 7.01 1s1iC1 PHE 45 HE2 -0.04 -0.06 -0.24 -0.04 7.38 6.99 1s1iC1 PHE 45 HZ -0.06 -0.25 -0.18 -0.04 7.32 6.78 1s1iC1 LEU 46 H -0.44 0.27 0.13 -0.55 8.37 7.78 1s1iC1 LEU 46 HA 0.04 0.10 0.42 -0.75 4.35 4.16 1s1iC1 LEU 46 HB2 -0.00 -0.28 -0.23 -0.04 1.64 1.09 1s1iC1 LEU 46 HB3 -0.07 0.35 0.14 -0.04 1.64 2.01 1s1iC1 LEU 46 HG 0.08 0.45 0.08 -0.04 1.64 2.21 1s1iC1 LEU 46 HD13 0.11 -0.02 0.02 -0.04 0.93 1.00 1s1iC1 LEU 46 HD23 -0.01 -0.13 -0.56 -0.04 0.89 0.15 1s1iC1 GLY 47 H 0.08 0.18 0.11 -0.55 8.43 8.25 1s1iC1 GLY 47 HA2 -0.03 0.12 0.76 -0.51 4.01 4.36 1s1iC1 GLY 47 HA3 0.02 0.21 0.35 -0.51 4.01 4.07 1s1iC1 TYR 48 H 0.05 0.30 0.24 -0.55 8.29 8.32 1s1iC1 TYR 48 HA -0.00 0.05 1.05 -0.75 4.56 4.90 1s1iC1 TYR 48 HB2 -0.02 0.00 -0.63 -0.04 3.06 2.37 1s1iC1 TYR 48 HB3 -0.01 0.89 0.00 -0.04 2.98 3.82 1s1iC1 TYR 48 HD2 -0.01 0.29 -0.07 -0.04 7.15 7.31 1s1iC1 TYR 48 HE2 -0.01 0.16 -0.11 -0.04 6.85 6.85 1s1iC1 LYS 49 H -3.15 0.07 0.12 -0.55 8.42 4.91 1s1iC1 LYS 49 HA -0.56 0.05 0.29 -0.75 4.32 3.35 1s1iC1 LYS 49 HB2 -0.35 0.05 -0.10 -0.04 1.87 1.44 1s1iC1 LYS 49 HB3 -1.65 0.00 -0.11 -0.04 1.79 -0.01 1s1iC1 LYS 49 HG2 -0.03 0.20 -1.22 -0.04 1.46 0.37 1s1iC1 LYS 49 HG3 -0.21 -0.43 -0.22 -0.04 1.46 0.56 1s1iC1 LYS 49 HD2 -0.02 0.73 -0.41 -0.04 1.69 1.96 1s1iC1 LYS 49 HD3 0.07 -0.11 -0.35 -0.04 1.68 1.25 1s1iC1 LYS 49 HE2 0.24 -0.09 -0.36 -0.04 2.99 2.75 1s1iC1 LYS 49 HE3 0.31 -0.10 -0.05 -0.04 2.99 3.11 1s1iC1 ALA 50 H -0.09 0.63 0.35 -0.55 8.40 8.75 1s1iC1 ALA 50 HA 0.19 0.13 0.61 -0.75 4.34 4.51 1s1iC1 ALA 50 HB3 0.12 0.07 0.11 -0.04 1.41 1.67 1s1iC1 GLY 51 H 0.40 0.14 0.08 -0.55 8.43 8.49 1s1iC1 GLY 51 HA2 0.12 0.11 0.68 -0.51 4.01 4.40 1s1iC1 GLY 51 HA3 0.38 -0.01 0.33 -0.51 4.01 4.20 1s1iC1 MET 52 H -0.04 0.23 0.20 -0.55 8.47 8.31 1s1iC1 MET 52 HA -0.31 0.26 0.75 -0.75 4.52 4.48 1s1iC1 MET 52 HB2 -0.07 -0.25 -0.42 -0.04 2.15 1.37 1s1iC1 MET 52 HB3 -0.06 -0.09 -0.39 -0.04 2.03 1.45 1s1iC1 MET 52 HG2 -0.07 0.42 -0.66 -0.04 2.63 2.28 1s1iC1 MET 52 HG3 -0.12 -0.02 -0.24 -0.04 2.56 2.14 1s1iC1 MET 52 HE3 -0.27 0.05 0.03 -0.04 2.10 1.87 1s1iC1 THR 53 H -0.20 0.11 0.01 -0.55 8.28 7.64 1s1iC1 THR 53 HA -0.14 0.10 0.53 -0.75 4.39 4.13 1s1iC1 THR 53 HB -0.09 -0.13 0.26 -0.04 4.32 4.31 1s1iC1 THR 53 HG23 -0.26 0.03 -0.01 -0.04 1.22 0.94 1s1iC1 THR 54 H -0.06 0.20 0.29 -0.55 8.28 8.16 1s1iC1 THR 54 HA -0.03 0.27 0.92 -0.75 4.39 4.79 1s1iC1 THR 54 HB -0.02 0.07 -0.04 -0.04 4.32 4.28 1s1iC1 THR 54 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 1s1iC1 ILE 55 H -0.04 0.46 0.51 -0.55 8.25 8.63 1s1iC1 ILE 55 HA -0.00 0.24 1.20 -0.75 4.18 4.86 1s1iC1 ILE 55 HB -0.05 -0.05 0.00 -0.04 1.89 1.75 1s1iC1 ILE 55 HG12 -0.07 0.24 0.01 -0.04 1.49 1.63 1s1iC1 ILE 55 HG13 -0.01 0.34 0.26 -0.04 1.21 1.77 1s1iC1 ILE 55 HG23 -0.14 -0.03 -0.21 -0.04 0.93 0.52 1s1iC1 ILE 55 HD13 -0.07 -0.06 -0.05 -0.04 0.88 0.66 1s1iC1 VAL 56 H 0.01 0.77 0.34 -0.55 8.24 8.81 1s1iC1 VAL 56 HA -0.13 0.16 0.82 -0.75 4.13 4.23 1s1iC1 VAL 56 HB -0.16 -0.15 0.18 -0.04 2.12 1.94 1s1iC1 VAL 56 HG13 -0.39 -0.01 -0.19 -0.04 0.97 0.34 1s1iC1 VAL 56 HG23 -0.14 0.02 -0.12 -0.04 0.95 0.67 1s1iC1 ARG 57 H -0.18 1.06 0.39 -0.55 8.46 9.18 1s1iC1 ARG 57 HA -0.16 -0.01 1.16 -0.75 4.34 4.58 1s1iC1 ARG 57 HB2 -0.27 0.10 -0.02 -0.04 1.90 1.67 1s1iC1 ARG 57 HB3 -0.29 0.06 0.06 -0.04 1.80 1.59 1s1iC1 ARG 57 HG2 -0.33 -0.02 -0.10 -0.04 1.67 1.17 1s1iC1 ARG 57 HG3 -0.28 -0.05 -0.35 -0.04 1.67 0.94 1s1iC1 ARG 57 HD2 -1.26 -0.05 -0.09 -0.04 3.22 1.78 1s1iC1 ARG 57 HD3 -0.73 -0.00 -0.11 -0.04 3.22 2.34 1s1iC1 ASP 58 H -0.13 -0.07 0.17 -0.55 8.40 7.81 1s1iC1 ASP 58 HA -0.14 0.08 0.35 -0.75 4.63 4.16 1s1iC1 ASP 58 HB2 -0.21 0.18 -0.06 -0.04 2.71 2.58 1s1iC1 ASP 58 HB3 -0.13 -0.06 0.03 -0.04 2.70 2.50 1s1iC1 LEU 59 H -0.10 0.31 0.15 -0.55 8.37 8.18 1s1iC1 LEU 59 HA -0.07 0.02 0.50 -0.75 4.35 4.04 1s1iC1 LEU 59 HB2 0.05 -0.07 -0.21 -0.04 1.64 1.37 1s1iC1 LEU 59 HB3 0.03 0.02 -0.03 -0.04 1.64 1.62 1s1iC1 LEU 59 HG -0.01 0.06 -0.08 -0.04 1.64 1.57 1s1iC1 LEU 59 HD13 -0.06 -0.03 -0.05 -0.04 0.93 0.74 1s1iC1 LEU 59 HD23 -0.11 -0.02 -0.19 -0.04 0.89 0.54 1s1iC1 ASP 60 H 0.00 0.01 0.08 -0.55 8.40 7.94 1s1iC1 ASP 60 HA -0.01 0.06 0.26 -0.75 4.63 4.18 1s1iC1 ASP 60 HB2 0.04 0.02 0.10 -0.04 2.71 2.84 1s1iC1 ASP 60 HB3 0.04 -0.15 0.22 -0.04 2.70 2.77 1s1iC1 ARG 61 H 0.04 0.09 0.05 -0.55 8.46 8.09 1s1iC1 ARG 61 HA 0.11 0.37 1.06 -0.75 4.34 5.13 1s1iC1 ARG 61 HB2 0.05 0.06 0.05 -0.04 1.90 2.02 1s1iC1 ARG 61 HB3 0.06 -0.01 0.02 -0.04 1.80 1.83 1s1iC1 ARG 61 HG2 0.03 -0.10 0.13 -0.04 1.67 1.69 1s1iC1 ARG 61 HG3 0.03 -0.01 0.20 -0.04 1.67 1.85 1s1iC1 ARG 61 HD2 0.02 0.05 0.03 -0.04 3.22 3.28 1s1iC1 ARG 61 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1s1iC1 PRO 62 HA 0.04 0.13 0.81 -0.51 4.44 4.91 1s1iC1 PRO 62 HB2 0.06 -0.31 0.08 -0.04 2.28 2.06 1s1iC1 PRO 62 HB3 0.04 -0.00 0.03 -0.04 2.02 2.05 1s1iC1 PRO 62 HG2 0.10 0.31 -0.14 -0.04 2.03 2.26 1s1iC1 PRO 62 HG3 0.08 -0.06 -0.09 -0.04 2.03 1.93 1s1iC1 PRO 62 HD2 0.12 0.49 -0.12 -0.04 3.68 4.13 1s1iC1 PRO 62 HD3 0.06 -0.18 -0.80 -0.04 3.65 2.69 1s1iC1 GLY 63 H 0.03 0.09 0.15 -0.55 8.43 8.15 1s1iC1 GLY 63 HA2 0.01 0.14 0.59 -0.51 4.01 4.25 1s1iC1 GLY 63 HA3 0.02 -0.03 0.31 -0.51 4.01 3.80 1s1iC1 SER 64 H 0.05 -0.10 -0.12 -0.55 8.46 7.74 1s1iC1 SER 64 HA 0.04 0.01 0.21 -0.75 4.49 4.00 1s1iC1 SER 64 HB2 0.11 0.10 -0.04 -0.04 3.95 4.07 1s1iC1 SER 64 HB3 0.14 -0.15 0.06 -0.04 3.93 3.94 1s1iC1 LYS 65 H 0.03 0.04 0.12 -0.55 8.42 8.05 1s1iC1 LYS 65 HA -0.02 0.15 0.37 -0.75 4.32 4.07 1s1iC1 LYS 65 HB2 -0.06 0.01 0.12 -0.04 1.87 1.90 1s1iC1 LYS 65 HB3 -0.14 -0.08 0.10 -0.04 1.79 1.63 1s1iC1 LYS 65 HG2 -0.21 -0.03 -0.14 -0.04 1.46 1.03 1s1iC1 LYS 65 HG3 -0.09 0.05 0.03 -0.04 1.46 1.41 1s1iC1 LYS 65 HD2 -0.12 -0.01 -0.01 -0.04 1.69 1.50 1s1iC1 LYS 65 HD3 -0.08 0.02 0.01 -0.04 1.68 1.59 1s1iC1 LYS 65 HE2 -0.08 -0.02 0.03 -0.04 2.99 2.88 1s1iC1 LYS 65 HE3 -0.16 -0.01 -0.00 -0.04 2.99 2.78 1s1iC1 PHE 66 H 0.15 -0.02 -0.11 -0.55 8.34 7.81 1s1iC1 PHE 66 HA 0.01 -0.02 0.25 -0.75 4.62 4.10 1s1iC1 PHE 66 HB2 -0.00 -0.04 0.08 -0.04 3.15 3.15 1s1iC1 PHE 66 HB3 -0.02 0.00 -0.06 -0.04 3.06 2.95 1s1iC1 PHE 66 HD2 -0.02 -0.02 -0.00 -0.04 7.28 7.20 1s1iC1 PHE 66 HE2 -0.02 0.02 0.01 -0.04 7.38 7.35 1s1iC1 PHE 66 HZ -0.02 0.01 0.01 -0.04 7.32 7.27 1s1iC1 HIS 67 H 0.11 0.11 0.11 -0.55 8.41 8.19 1s1iC1 HIS 67 HA 0.04 0.24 0.61 -0.75 4.63 4.77 1s1iC1 HIS 67 HB2 0.01 0.17 -0.02 -0.04 3.26 3.38 1s1iC1 HIS 67 HB3 -0.01 -0.06 0.21 -0.04 3.20 3.29 1s1iC1 HIS 67 HD2 0.01 0.16 0.10 -0.04 6.97 7.20 1s1iC1 HIS 67 HE1 -0.01 -0.07 0.04 -0.04 7.75 7.67 1s1iC1 LYS 68 H 0.08 0.20 0.08 -0.55 8.42 8.23 1s1iC1 LYS 68 HA -0.06 0.25 0.90 -0.75 4.32 4.66 1s1iC1 LYS 68 HB2 0.07 0.03 0.02 -0.04 1.87 1.95 1s1iC1 LYS 68 HB3 -0.02 -0.16 0.24 -0.04 1.79 1.82 1s1iC1 LYS 68 HG2 0.01 0.07 0.06 -0.04 1.46 1.57 1s1iC1 LYS 68 HG3 0.03 -0.06 -0.49 -0.04 1.46 0.90 1s1iC1 LYS 68 HD2 -0.08 -0.04 -0.04 -0.04 1.69 1.49 1s1iC1 LYS 68 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.61 1s1iC1 LYS 68 HE2 -0.05 -0.02 -0.00 -0.04 2.99 2.88 1s1iC1 LYS 68 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 1s1iC1 ARG 69 H -0.07 0.13 0.17 -0.55 8.46 8.13 1s1iC1 ARG 69 HA -0.15 0.09 0.36 -0.75 4.34 3.89 1s1iC1 ARG 69 HB2 -0.25 -0.00 0.05 -0.04 1.90 1.66 1s1iC1 ARG 69 HB3 -0.16 -0.00 0.14 -0.04 1.80 1.74 1s1iC1 ARG 69 HG2 -0.25 -0.01 -0.20 -0.04 1.67 1.17 1s1iC1 ARG 69 HG3 -0.48 -0.01 -0.08 -0.04 1.67 1.06 1s1iC1 ARG 69 HD2 -0.13 0.00 -0.28 -0.04 3.22 2.77 1s1iC1 ARG 69 HD3 -0.23 -0.01 -0.15 -0.04 3.22 2.79 1s1iC1 GLU 70 H -0.16 0.57 0.40 -0.55 8.60 8.87 1s1iC1 GLU 70 HA -0.11 0.08 0.47 -0.75 4.29 3.98 1s1iC1 GLU 70 HB2 -0.12 0.06 -0.16 -0.04 2.09 1.83 1s1iC1 GLU 70 HB3 -0.16 -0.02 -0.06 -0.04 1.99 1.70 1s1iC1 GLU 70 HG2 -0.34 -0.03 0.01 -0.04 2.34 1.94 1s1iC1 GLU 70 HG3 -0.17 0.12 0.05 -0.04 2.34 2.30 1s1iC1 VAL 71 H -0.11 0.17 0.18 -0.55 8.24 7.93 1s1iC1 VAL 71 HA -0.11 0.19 1.02 -0.75 4.13 4.47 1s1iC1 VAL 71 HB -0.07 -0.06 0.07 -0.04 2.12 2.02 1s1iC1 VAL 71 HG13 -0.06 -0.01 0.03 -0.04 0.97 0.89 1s1iC1 VAL 71 HG23 -0.04 0.09 -0.05 -0.04 0.95 0.91 1s1iC1 VAL 72 H -0.10 0.48 0.38 -0.55 8.24 8.45 1s1iC1 VAL 72 HA -0.04 0.20 0.76 -0.75 4.13 4.29 1s1iC1 VAL 72 HB -0.14 -0.06 -0.11 -0.04 2.12 1.77 1s1iC1 VAL 72 HG13 0.13 0.03 -0.03 -0.04 0.97 1.06 1s1iC1 VAL 72 HG23 -0.11 0.03 -0.20 -0.04 0.95 0.62 1s1iC1 GLU 73 H 0.01 0.18 0.10 -0.55 8.60 8.34 1s1iC1 GLU 73 HA -0.01 0.13 0.73 -0.75 4.29 4.39 1s1iC1 GLU 73 HB2 0.02 -0.19 0.24 -0.04 2.09 2.12 1s1iC1 GLU 73 HB3 0.00 0.18 0.02 -0.04 1.99 2.15 1s1iC1 GLU 73 HG2 -0.01 0.07 0.04 -0.04 2.34 2.40 1s1iC1 GLU 73 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32 1s1iC1 ALA 74 H -0.03 -0.12 0.41 -0.55 8.40 8.12 1s1iC1 ALA 74 HA 0.03 -0.02 0.42 -0.75 4.34 4.03 1s1iC1 ALA 74 HB3 -0.04 0.00 -0.23 -0.04 1.41 1.10 1s1iC1 VAL 75 H 0.05 0.00 -0.19 -0.55 8.24 7.56 1s1iC1 VAL 75 HA -0.02 0.71 1.18 -0.75 4.13 5.25 1s1iC1 VAL 75 HB 0.03 0.05 -0.29 -0.04 2.12 1.87 1s1iC1 VAL 75 HG13 0.06 0.02 -0.48 -0.04 0.97 0.52 1s1iC1 VAL 75 HG23 0.01 -0.04 0.06 -0.04 0.95 0.94 1s1iC1 THR 76 H 0.01 0.11 0.02 -0.55 8.28 7.88 1s1iC1 THR 76 HA -0.02 -0.01 0.03 -0.75 4.39 3.64 1s1iC1 THR 76 HB 0.01 0.13 -0.09 -0.04 4.32 4.32 1s1iC1 THR 76 HG23 0.04 -0.02 0.03 -0.04 1.22 1.22 1s1iC1 VAL 77 H -0.04 0.13 -0.05 -0.55 8.24 7.72 1s1iC1 VAL 77 HA 0.01 0.17 0.80 -0.75 4.13 4.36 1s1iC1 VAL 77 HB 0.07 0.01 -0.01 -0.04 2.12 2.15 1s1iC1 VAL 77 HG13 -0.20 -0.02 -0.04 -0.04 0.97 0.66 1s1iC1 VAL 77 HG23 0.01 0.03 0.03 -0.04 0.95 0.98 1s1iC1 VAL 78 H 0.07 0.40 0.30 -0.55 8.24 8.45 1s1iC1 VAL 78 HA -0.10 0.05 0.64 -0.75 4.13 3.97 1s1iC1 VAL 78 HB 0.09 -0.00 -0.08 -0.04 2.12 2.08 1s1iC1 VAL 78 HG13 0.05 0.04 -0.41 -0.04 0.97 0.61 1s1iC1 VAL 78 HG23 0.02 0.02 -0.10 -0.04 0.95 0.85 1s1iC1 ASP 79 H -0.04 0.24 -0.31 -0.55 8.40 7.75 1s1iC1 ASP 79 HA 0.02 0.19 0.73 -0.75 4.63 4.81 1s1iC1 ASP 79 HB2 -0.02 -0.01 0.02 -0.04 2.71 2.66 1s1iC1 ASP 79 HB3 -0.03 0.05 0.15 -0.04 2.70 2.83 1s1iC1 THR 80 H 0.03 0.50 0.05 -0.55 8.28 8.31 1s1iC1 THR 80 HA 0.03 0.17 0.53 -0.75 4.39 4.37 1s1iC1 THR 80 HB 0.18 -0.05 -0.16 -0.04 4.32 4.26 1s1iC1 THR 80 HG23 0.08 -0.03 -0.47 -0.04 1.22 0.77 1s1iC1 PRO 81 HA 0.06 0.19 0.22 -0.51 4.44 4.41 1s1iC1 PRO 81 HB2 0.40 -0.08 -0.12 -0.04 2.28 2.44 1s1iC1 PRO 81 HB3 0.59 0.08 -0.16 -0.04 2.02 2.48 1s1iC1 PRO 81 HG2 -0.01 0.10 0.23 -0.04 2.03 2.31 1s1iC1 PRO 81 HG3 -0.09 -0.08 -0.03 -0.04 2.03 1.79 1s1iC1 PRO 81 HD2 -0.04 0.08 0.34 -0.04 3.68 4.02 1s1iC1 PRO 81 HD3 0.00 0.22 -0.75 -0.04 3.65 3.08 1s1iC1 PRO 82 HA 0.12 -0.06 0.45 -0.51 4.44 4.43 1s1iC1 PRO 82 HB2 0.03 0.10 0.13 -0.04 2.28 2.50 1s1iC1 PRO 82 HB3 -0.01 -0.01 0.21 -0.04 2.02 2.18 1s1iC1 PRO 82 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 1s1iC1 PRO 82 HG3 -0.01 0.01 0.07 -0.04 2.03 2.05 1s1iC1 PRO 82 HD2 -0.02 0.13 0.65 -0.04 3.68 4.40 1s1iC1 PRO 82 HD3 -0.02 0.03 -0.24 -0.04 3.65 3.37 1s1iC1 VAL 83 H 0.38 0.35 0.06 -0.55 8.24 8.49 1s1iC1 VAL 83 HA -0.10 0.17 0.84 -0.75 4.13 4.28 1s1iC1 VAL 83 HB -0.29 -0.02 -0.11 -0.04 2.12 1.67 1s1iC1 VAL 83 HG13 -0.25 0.14 -0.33 -0.04 0.97 0.49 1s1iC1 VAL 83 HG23 -0.39 -0.02 -0.20 -0.04 0.95 0.30 1s1iC1 VAL 84 H -0.10 0.50 0.26 -0.55 8.24 8.35 1s1iC1 VAL 84 HA 0.04 0.19 1.27 -0.75 4.13 4.87 1s1iC1 VAL 84 HB -0.01 0.13 0.00 -0.04 2.12 2.20 1s1iC1 VAL 84 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1s1iC1 VAL 84 HG23 0.26 -0.00 -0.05 -0.04 0.95 1.11 1s1iC1 VAL 85 H -0.03 0.32 0.09 -0.55 8.24 8.07 1s1iC1 VAL 85 HA -0.01 -0.01 0.95 -0.75 4.13 4.30 1s1iC1 VAL 85 HB -0.05 -0.03 -0.11 -0.04 2.12 1.89 1s1iC1 VAL 85 HG13 0.06 0.01 -0.19 -0.04 0.97 0.81 1s1iC1 VAL 85 HG23 -0.05 0.03 -0.01 -0.04 0.95 0.88 1s1iC1 VAL 86 H -0.04 0.20 0.00 -0.55 8.24 7.85 1s1iC1 VAL 86 HA -0.55 0.23 1.05 -0.75 4.13 4.10 1s1iC1 VAL 86 HB -0.03 0.08 0.09 -0.04 2.12 2.22 1s1iC1 VAL 86 HG13 -0.05 -0.03 -0.15 -0.04 0.97 0.69 1s1iC1 VAL 86 HG23 0.07 0.01 0.08 -0.04 0.95 1.06 1s1iC1 GLY 87 H -1.27 0.13 -0.07 -0.55 8.43 6.68 1s1iC1 GLY 87 HA2 0.48 -0.14 0.36 -0.51 4.01 4.20 1s1iC1 GLY 87 HA3 0.11 0.25 0.79 -0.51 4.01 4.66 1s1iC1 VAL 88 H 0.48 0.08 0.13 -0.55 8.24 8.38 1s1iC1 VAL 88 HA 0.12 0.24 1.01 -0.75 4.13 4.74 1s1iC1 VAL 88 HB 0.20 -0.06 -0.07 -0.04 2.12 2.15 1s1iC1 VAL 88 HG13 -0.11 0.02 -0.07 -0.04 0.97 0.77 1s1iC1 VAL 88 HG23 0.07 0.02 -0.11 -0.04 0.95 0.89 1s1iC1 VAL 89 H 0.09 0.58 0.22 -0.55 8.24 8.58 1s1iC1 VAL 89 HA -0.05 0.20 1.07 -0.75 4.13 4.60 1s1iC1 VAL 89 HB -0.12 0.08 -0.09 -0.04 2.12 1.94 1s1iC1 VAL 89 HG13 0.07 -0.01 -0.28 -0.04 0.97 0.71 1s1iC1 VAL 89 HG23 0.37 0.00 -0.09 -0.04 0.95 1.19 1s1iC1 GLY 90 H -0.20 0.43 0.29 -0.55 8.43 8.40 1s1iC1 GLY 90 HA2 -0.07 0.13 0.75 -0.51 4.01 4.31 1s1iC1 GLY 90 HA3 -0.14 0.05 0.40 -0.51 4.01 3.81 1s1iC1 TYR 91 H 0.03 0.30 0.24 -0.55 8.29 8.30 1s1iC1 TYR 91 HA 0.01 0.24 0.84 -0.75 4.56 4.90 1s1iC1 TYR 91 HB2 -0.02 -0.04 0.00 -0.04 3.06 2.96 1s1iC1 TYR 91 HB3 -0.01 -0.08 0.01 -0.04 2.98 2.85 1s1iC1 TYR 91 HD2 -0.01 0.14 -0.70 -0.04 7.15 6.54 1s1iC1 TYR 91 HE2 0.00 -0.03 -0.17 -0.04 6.85 6.61 1s1iC1 VAL 92 H 0.07 0.46 0.05 -0.55 8.24 8.26 1s1iC1 VAL 92 HA 0.06 0.07 0.64 -0.75 4.13 4.14 1s1iC1 VAL 92 HB 0.05 -0.01 -0.04 -0.04 2.12 2.08 1s1iC1 VAL 92 HG13 0.17 -0.03 -0.45 -0.04 0.97 0.61 1s1iC1 VAL 92 HG23 0.05 -0.05 -0.11 -0.04 0.95 0.79 1s1iC1 GLU 93 H -0.12 0.06 -0.07 -0.55 8.60 7.92 1s1iC1 GLU 93 HA -0.49 -0.08 0.35 -0.75 4.29 3.31 1s1iC1 GLU 93 HB2 0.14 -0.15 -0.33 -0.04 2.09 1.71 1s1iC1 GLU 93 HB3 0.03 0.29 0.12 -0.04 1.99 2.38 1s1iC1 GLU 93 HG2 -0.01 0.25 -0.24 -0.04 2.34 2.30 1s1iC1 GLU 93 HG3 0.06 -0.10 0.04 -0.04 2.34 2.30 1s1iC1 THR 94 H -0.34 0.08 0.10 -0.55 8.28 7.57 1s1iC1 THR 94 HA -0.07 0.24 0.52 -0.75 4.39 4.33 1s1iC1 THR 94 HB -0.07 -0.18 0.10 -0.04 4.32 4.13 1s1iC1 THR 94 HG23 -0.12 0.00 -0.29 -0.04 1.22 0.77 1s1iC1 PRO 95 HA -0.04 -0.01 0.34 -0.51 4.44 4.23 1s1iC1 PRO 95 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.25 1s1iC1 PRO 95 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1s1iC1 PRO 95 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 1s1iC1 PRO 95 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1s1iC1 PRO 95 HD2 0.01 0.16 0.58 -0.04 3.68 4.39 1s1iC1 PRO 95 HD3 0.01 0.05 -0.20 -0.04 3.65 3.46 1s1iC1 ARG 96 H -0.02 0.22 -0.06 -0.55 8.46 8.05 1s1iC1 ARG 96 HA -0.01 0.02 0.36 -0.75 4.34 3.96 1s1iC1 ARG 96 HB2 -0.00 0.41 0.49 -0.04 1.90 2.75 1s1iC1 ARG 96 HB3 -0.01 -0.23 0.08 -0.04 1.80 1.60 1s1iC1 ARG 96 HG2 -0.00 -0.05 0.06 -0.04 1.67 1.64 1s1iC1 ARG 96 HG3 0.00 0.02 0.02 -0.04 1.67 1.67 1s1iC1 ARG 96 HD2 0.00 0.06 -0.14 -0.04 3.22 3.10 1s1iC1 ARG 96 HD3 -0.00 -0.02 -0.39 -0.04 3.22 2.76 1s1iC1 GLY 97 H -0.01 0.49 0.07 -0.55 8.43 8.43 1s1iC1 GLY 97 HA2 -0.03 0.01 0.34 -0.51 4.01 3.82 1s1iC1 GLY 97 HA3 -0.02 0.08 0.41 -0.51 4.01 3.97 1s1iC1 LEU 98 H -0.03 0.10 0.11 -0.55 8.37 8.00 1s1iC1 LEU 98 HA 0.01 0.08 0.40 -0.75 4.35 4.09 1s1iC1 LEU 98 HB2 -0.10 0.01 -0.00 -0.04 1.64 1.51 1s1iC1 LEU 98 HB3 -0.09 0.03 -0.04 -0.04 1.64 1.51 1s1iC1 LEU 98 HG -0.11 0.04 -0.01 -0.04 1.64 1.53 1s1iC1 LEU 98 HD13 -0.02 0.00 -0.08 -0.04 0.93 0.80 1s1iC1 LEU 98 HD23 -0.04 -0.03 0.03 -0.04 0.89 0.81 1s1iC1 ARG 99 H 0.17 0.32 0.20 -0.55 8.46 8.60 1s1iC1 ARG 99 HA 0.12 0.08 0.68 -0.75 4.34 4.47 1s1iC1 ARG 99 HB2 0.07 -0.00 0.08 -0.04 1.90 2.01 1s1iC1 ARG 99 HB3 0.05 0.04 -0.14 -0.04 1.80 1.70 1s1iC1 ARG 99 HG2 0.07 -0.03 -0.21 -0.04 1.67 1.46 1s1iC1 ARG 99 HG3 0.04 -0.01 -0.03 -0.04 1.67 1.63 1s1iC1 ARG 99 HD2 0.02 0.31 0.04 -0.04 3.22 3.55 1s1iC1 ARG 99 HD3 0.03 0.11 -0.07 -0.04 3.22 3.24 1s1iC1 SER 100 H 0.18 0.10 0.14 -0.55 8.46 8.34 1s1iC1 SER 100 HA -0.37 0.16 0.56 -0.75 4.49 4.09 1s1iC1 SER 100 HB2 -0.12 0.01 -0.00 -0.04 3.95 3.80 1s1iC1 SER 100 HB3 0.28 -0.05 0.06 -0.04 3.93 4.18 1s1iC1 LEU 101 H -0.46 0.57 0.10 -0.55 8.37 8.03 1s1iC1 LEU 101 HA -0.06 0.13 0.62 -0.75 4.35 4.29 1s1iC1 LEU 101 HB2 -0.18 0.15 0.25 -0.04 1.64 1.82 1s1iC1 LEU 101 HB3 -0.07 -0.04 0.16 -0.04 1.64 1.65 1s1iC1 LEU 101 HG -0.24 0.01 -1.14 -0.04 1.64 0.23 1s1iC1 LEU 101 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 1s1iC1 LEU 101 HD23 -0.01 0.04 -0.22 -0.04 0.89 0.66 1s1iC1 THR 102 H -0.07 0.17 0.22 -0.55 8.28 8.05 1s1iC1 THR 102 HA -0.01 0.22 0.92 -0.75 4.39 4.76 1s1iC1 THR 102 HB 0.01 0.01 0.03 -0.04 4.32 4.32 1s1iC1 THR 102 HG23 0.01 0.05 0.00 -0.04 1.22 1.25 1s1iC1 THR 103 H 0.05 0.09 0.11 -0.55 8.28 7.99 1s1iC1 THR 103 HA -0.00 0.21 0.75 -0.75 4.39 4.60 1s1iC1 THR 103 HB 0.10 -0.15 0.11 -0.04 4.32 4.33 1s1iC1 THR 103 HG23 0.05 0.01 -0.07 -0.04 1.22 1.17 1s1iC1 VAL 104 H 0.10 0.16 0.04 -0.55 8.24 8.00 1s1iC1 VAL 104 HA 0.17 0.12 0.62 -0.75 4.13 4.28 1s1iC1 VAL 104 HB -2.27 -0.15 0.25 -0.04 2.12 -0.10 1s1iC1 VAL 104 HG13 -0.47 0.08 -0.09 -0.04 0.97 0.45 1s1iC1 VAL 104 HG23 0.19 -0.18 0.08 -0.04 0.95 1.00 1s1iC1 TRP 105 H -0.79 0.13 0.09 -0.55 7.97 6.85 1s1iC1 TRP 105 HA 0.21 0.24 0.72 -0.75 4.62 5.03 1s1iC1 TRP 105 HB2 -0.04 -0.10 0.07 -0.04 3.23 3.12 1s1iC1 TRP 105 HB3 0.04 0.14 -0.31 -0.04 3.23 3.07 1s1iC1 TRP 105 HD1 0.01 -0.14 0.02 -0.04 7.22 7.07 1s1iC1 TRP 105 HE1 0.03 0.05 0.03 -0.04 10.20 10.27 1s1iC1 TRP 105 HE3 -0.08 0.16 -0.25 -0.04 7.59 7.39 1s1iC1 TRP 105 HZ2 -0.17 0.07 0.02 -0.04 7.44 7.33 1s1iC1 TRP 105 HZ3 -0.15 0.21 0.21 -0.04 7.13 7.35 1s1iC1 TRP 105 HH2 -0.19 0.04 -0.01 -0.04 7.19 6.99 1s1iC1 ALA 106 H 0.64 0.15 -0.02 -0.55 8.40 8.62 1s1iC1 ALA 106 HA 0.44 0.01 0.21 -0.75 4.34 4.25 1s1iC1 ALA 106 HB3 0.04 0.04 0.18 -0.04 1.41 1.62 1s1iC1 GLU 107 H -0.07 0.23 0.03 -0.55 8.60 8.24 1s1iC1 GLU 107 HA -0.15 0.27 1.02 -0.75 4.29 4.68 1s1iC1 GLU 107 HB2 -0.34 -0.03 0.04 -0.04 2.09 1.71 1s1iC1 GLU 107 HB3 -0.23 -0.00 0.25 -0.04 1.99 1.97 1s1iC1 GLU 107 HG2 -0.11 0.06 -0.13 -0.04 2.34 2.12 1s1iC1 GLU 107 HG3 -0.08 0.04 0.02 -0.04 2.34 2.28 1s1iC1 HIS 108 H 0.01 0.04 -0.13 -0.55 8.41 7.78 1s1iC1 HIS 108 HA -0.00 0.22 0.82 -0.75 4.63 4.91 1s1iC1 HIS 108 HB2 -0.02 -0.08 -0.02 -0.04 3.26 3.10 1s1iC1 HIS 108 HB3 -0.00 0.04 -0.09 -0.04 3.20 3.11 1s1iC1 HIS 108 HD2 -0.00 -0.06 -0.08 -0.04 6.97 6.77 1s1iC1 HIS 108 HE1 0.04 0.03 0.02 -0.04 7.75 7.80 1s1iC1 LEU 109 H 0.04 0.01 0.04 -0.55 8.37 7.92 1s1iC1 LEU 109 HA -0.12 0.01 0.41 -0.75 4.35 3.90 1s1iC1 LEU 109 HB2 -0.26 -0.03 0.01 -0.04 1.64 1.32 1s1iC1 LEU 109 HB3 -0.10 0.08 -0.12 -0.04 1.64 1.47 1s1iC1 LEU 109 HG -0.31 -0.05 -0.00 -0.04 1.64 1.24 1s1iC1 LEU 109 HD13 -0.04 0.07 -0.36 -0.04 0.93 0.56 1s1iC1 LEU 109 HD23 -0.68 0.06 0.10 -0.04 0.89 0.33 1s1iC1 SER 110 H -0.01 0.06 0.05 -0.55 8.46 8.01 1s1iC1 SER 110 HA 0.06 0.08 0.36 -0.75 4.49 4.23 1s1iC1 SER 110 HB2 0.04 -0.03 0.04 -0.04 3.95 3.96 1s1iC1 SER 110 HB3 0.15 0.05 -0.07 -0.04 3.93 4.03 1s1iC1 ASP 111 H 0.05 0.15 0.11 -0.55 8.40 8.15 1s1iC1 ASP 111 HA 0.03 0.17 0.34 -0.75 4.63 4.41 1s1iC1 ASP 111 HB2 0.03 0.04 0.16 -0.04 2.71 2.90 1s1iC1 ASP 111 HB3 0.03 -0.01 0.24 -0.04 2.70 2.91 1s1iC1 GLU 112 H 0.05 0.07 -0.06 -0.55 8.60 8.11 1s1iC1 GLU 112 HA 0.05 0.04 0.31 -0.75 4.29 3.94 1s1iC1 GLU 112 HB2 0.05 -0.09 0.21 -0.04 2.09 2.22 1s1iC1 GLU 112 HB3 0.06 0.05 -0.45 -0.04 1.99 1.61 1s1iC1 GLU 112 HG2 0.08 0.44 0.10 -0.04 2.34 2.92 1s1iC1 GLU 112 HG3 0.08 -0.04 -0.11 -0.04 2.34 2.24 1s1iC1 VAL 113 H 0.04 0.14 0.03 -0.55 8.24 7.90 1s1iC1 VAL 113 HA 0.04 0.27 0.45 -0.75 4.13 4.14 1s1iC1 VAL 113 HB 0.06 -0.02 0.23 -0.04 2.12 2.35 1s1iC1 VAL 113 HG13 0.53 0.00 0.01 -0.04 0.97 1.47 1s1iC1 VAL 113 HG23 -0.37 -0.02 -0.00 -0.04 0.95 0.52 1s1iC1 LYS 114 H 0.07 0.42 -0.02 -0.55 8.42 8.33 1s1iC1 LYS 114 HA 0.19 0.12 0.55 -0.75 4.32 4.44 1s1iC1 LYS 114 HB2 0.06 -0.12 -0.02 -0.04 1.87 1.76 1s1iC1 LYS 114 HB3 0.08 0.09 -0.09 -0.04 1.79 1.84 1s1iC1 LYS 114 HG2 0.06 -0.02 -0.15 -0.04 1.46 1.32 1s1iC1 LYS 114 HG3 0.11 0.01 -0.32 -0.04 1.46 1.21 1s1iC1 LYS 114 HD2 0.07 -0.23 -0.79 -0.04 1.69 0.70 1s1iC1 LYS 114 HD3 0.05 0.05 -0.18 -0.04 1.68 1.56 1s1iC1 LYS 114 HE2 0.04 0.01 -0.17 -0.04 2.99 2.83 1s1iC1 LYS 114 HE3 0.04 -0.02 -0.28 -0.04 2.99 2.70 1s1iC1 ARG 115 H 0.05 0.11 0.12 -0.55 8.46 8.19 1s1iC1 ARG 115 HA 0.05 0.07 0.46 -0.75 4.34 4.17 1s1iC1 ARG 115 HB2 0.04 0.01 0.02 -0.04 1.90 1.93 1s1iC1 ARG 115 HB3 0.04 0.00 0.05 -0.04 1.80 1.86 1s1iC1 ARG 115 HG2 0.04 0.01 0.07 -0.04 1.67 1.75 1s1iC1 ARG 115 HG3 0.03 -0.03 0.04 -0.04 1.67 1.67 1s1iC1 ARG 115 HD2 0.03 -0.00 0.00 -0.04 3.22 3.21 1s1iC1 ARG 115 HD3 0.04 0.01 0.03 -0.04 3.22 3.26 1s1iC1 ARG 116 H 0.07 0.12 0.21 -0.55 8.46 8.31 1s1iC1 ARG 116 HA 0.13 -0.03 0.35 -0.75 4.34 4.04 1s1iC1 ARG 116 HB2 0.05 0.23 0.13 -0.04 1.90 2.27 1s1iC1 ARG 116 HB3 0.21 0.01 0.29 -0.04 1.80 2.27 1s1iC1 ARG 116 HG2 0.08 -0.01 0.05 -0.04 1.67 1.75 1s1iC1 ARG 116 HG3 0.07 -0.12 -0.19 -0.04 1.67 1.38 1s1iC1 ARG 116 HD2 0.11 0.02 -0.15 -0.04 3.22 3.16 1s1iC1 ARG 116 HD3 0.12 0.02 0.02 -0.04 3.22 3.33 1s1iC1 PHE 117 H 0.07 0.61 -0.42 -0.55 8.34 8.05 1s1iC1 PHE 117 HA -0.06 0.00 0.48 -0.75 4.62 4.30 1s1iC1 PHE 117 HB2 0.18 -0.04 -0.61 -0.04 3.15 2.64 1s1iC1 PHE 117 HB3 -0.13 -0.33 0.23 -0.04 3.06 2.79 1s1iC1 PHE 117 HD2 0.04 -0.04 0.02 -0.04 7.28 7.25 1s1iC1 PHE 117 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.36 1s1iC1 PHE 117 HZ -0.10 0.05 0.18 -0.04 7.32 7.41 1s1iC1 TYR 118 H -0.36 0.18 0.18 -0.55 8.29 7.73 1s1iC1 TYR 118 HA 0.56 -0.13 0.38 -0.75 4.56 4.62 1s1iC1 TYR 118 HB2 0.17 0.20 0.11 -0.04 3.06 3.50 1s1iC1 TYR 118 HB3 0.51 -0.13 0.19 -0.04 2.98 3.50 1s1iC1 TYR 118 HD2 -0.09 0.11 0.22 -0.04 7.15 7.36 1s1iC1 TYR 118 HE2 0.03 0.01 0.05 -0.04 6.85 6.90 1s1iC1 LYS 119 H 0.05 0.06 0.17 -0.55 8.42 8.15 1s1iC1 LYS 119 HA -0.01 -0.01 0.30 -0.75 4.32 3.85 1s1iC1 LYS 119 HB2 0.11 -0.07 -0.18 -0.04 1.87 1.70 1s1iC1 LYS 119 HB3 0.08 0.26 0.22 -0.04 1.79 2.31 1s1iC1 LYS 119 HG2 0.02 -0.01 0.14 -0.04 1.46 1.57 1s1iC1 LYS 119 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 1s1iC1 LYS 119 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1s1iC1 LYS 119 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 1s1iC1 LYS 119 HE2 0.05 -0.00 -0.07 -0.04 2.99 2.92 1s1iC1 LYS 119 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 1s1iC1 ASN 120 H -0.32 -0.09 -0.17 -0.55 8.53 7.40 1s1iC1 ASN 120 HA 0.13 0.11 0.49 -0.75 4.76 4.73 1s1iC1 ASN 120 HB2 -0.24 -0.05 -0.08 -0.04 2.88 2.48 1s1iC1 ASN 120 HB3 0.55 0.03 0.03 -0.04 2.79 3.36 1s1iC1 ASN 120 HD21 0.14 -0.03 -0.36 -0.04 7.03 6.74 1s1iC1 ASN 120 HD22 0.11 -0.03 -0.16 -0.04 7.74 7.62 1s1iC1 TRP 121 H 0.44 0.08 0.09 -0.55 7.97 8.03 1s1iC1 TRP 121 HA -0.06 0.02 0.36 -0.75 4.62 4.18 1s1iC1 TRP 121 HB2 -0.01 -0.02 0.09 -0.04 3.23 3.26 1s1iC1 TRP 121 HB3 0.04 0.17 0.00 -0.04 3.23 3.39 1s1iC1 TRP 121 HD1 -0.59 -0.40 0.21 -0.04 7.22 6.39 1s1iC1 TRP 121 HE1 -0.83 0.02 0.04 -0.04 10.20 9.38 1s1iC1 TRP 121 HE3 -0.04 0.01 -0.02 -0.04 7.59 7.50 1s1iC1 TRP 121 HZ2 -0.06 -0.01 0.00 -0.04 7.44 7.34 1s1iC1 TRP 121 HZ3 -0.04 -0.01 -0.00 -0.04 7.13 7.04 1s1iC1 TRP 121 HH2 -0.03 -0.01 -0.00 -0.04 7.19 7.11 1s1iC1 TYR 122 H 0.65 0.05 0.15 -0.55 8.29 8.59 1s1iC1 TYR 122 HA -0.12 0.07 0.29 -0.75 4.56 4.05 1s1iC1 TYR 122 HB2 0.00 -0.01 0.02 -0.04 3.06 3.03 1s1iC1 TYR 122 HB3 0.08 0.01 0.10 -0.04 2.98 3.12 1s1iC1 TYR 122 HD2 0.15 0.02 -0.10 -0.04 7.15 7.18 1s1iC1 TYR 122 HE2 0.23 0.01 -0.00 -0.04 6.85 7.05 1s1iC1 LYS 123 H -1.93 -0.05 -0.13 -0.55 8.42 5.76 1s1iC1 LYS 123 HA -0.39 0.03 0.36 -0.75 4.32 3.57 1s1iC1 LYS 123 HB2 -0.70 0.02 0.07 -0.04 1.87 1.22 1s1iC1 LYS 123 HB3 -1.15 -0.06 0.07 -0.04 1.79 0.60 1s1iC1 LYS 123 HG2 -5.19 -0.13 -0.03 -0.04 1.46 -3.94 1s1iC1 LYS 123 HG3 -1.58 0.17 -0.39 -0.04 1.46 -0.38 1s1iC1 LYS 123 HD2 -1.32 -0.05 -0.01 -0.04 1.69 0.27 1s1iC1 LYS 123 HD3 -3.32 -0.04 -0.04 -0.04 1.68 -1.77 1s1iC1 LYS 123 HE2 -0.62 0.20 -0.02 -0.04 2.99 2.51 1s1iC1 LYS 123 HE3 -0.54 -0.03 -0.01 -0.04 2.99 2.37 1s1iC1 SER 124 H -0.22 0.01 0.14 -0.55 8.46 7.85 1s1iC1 SER 124 HA 0.19 0.13 0.35 -0.75 4.49 4.40 1s1iC1 SER 124 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 1s1iC1 SER 124 HB3 -0.04 -0.07 0.03 -0.04 3.93 3.81 1s1iC1 LYS 125 H 0.32 0.25 0.17 -0.55 8.42 8.61 1s1iC1 LYS 125 HA -0.08 0.13 0.88 -0.75 4.32 4.49 1s1iC1 LYS 125 HB2 0.08 0.05 -0.02 -0.04 1.87 1.94 1s1iC1 LYS 125 HB3 -0.53 0.19 -0.02 -0.04 1.79 1.38 1s1iC1 LYS 125 HG2 0.06 0.03 0.08 -0.04 1.46 1.59 1s1iC1 LYS 125 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 1s1iC1 LYS 125 HD2 -0.11 -0.06 0.16 -0.04 1.69 1.65 1s1iC1 LYS 125 HD3 -0.02 0.05 0.10 -0.04 1.68 1.77 1s1iC1 LYS 125 HE2 -0.04 0.07 0.02 -0.04 2.99 3.01 1s1iC1 LYS 125 HE3 -0.16 0.13 0.02 -0.04 2.99 2.94 1s1iC1 LYS 126 H -0.08 0.09 0.12 -0.55 8.42 8.00 1s1iC1 LYS 126 HA -0.06 0.07 0.32 -0.75 4.32 3.88 1s1iC1 LYS 126 HB2 -0.05 0.01 0.04 -0.04 1.87 1.83 1s1iC1 LYS 126 HB3 -0.04 -0.00 0.11 -0.04 1.79 1.81 1s1iC1 LYS 126 HG2 -0.04 -0.04 0.12 -0.04 1.46 1.46 1s1iC1 LYS 126 HG3 -0.07 0.03 -0.03 -0.04 1.46 1.36 1s1iC1 LYS 126 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1s1iC1 LYS 126 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.62 1s1iC1 LYS 126 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.87 1s1iC1 LYS 126 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1s1iC1 LYS 127 H -0.15 -0.05 -0.13 -0.55 8.42 7.54 1s1iC1 LYS 127 HA -0.11 0.03 0.38 -0.75 4.32 3.87 1s1iC1 LYS 127 HB2 -0.09 -0.06 0.08 -0.04 1.87 1.75 1s1iC1 LYS 127 HB3 -0.20 -0.02 -0.01 -0.04 1.79 1.51 1s1iC1 LYS 127 HG2 -0.08 -0.04 -0.00 -0.04 1.46 1.29 1s1iC1 LYS 127 HG3 -0.14 0.35 -0.03 -0.04 1.46 1.60 1s1iC1 LYS 127 HD2 -0.05 -0.04 0.04 -0.04 1.69 1.60 1s1iC1 LYS 127 HD3 -0.04 0.01 0.04 -0.04 1.68 1.64 1s1iC1 LYS 127 HE2 -0.06 -0.12 0.17 -0.04 2.99 2.94 1s1iC1 LYS 127 HE3 -0.07 0.11 0.18 -0.04 2.99 3.17 1s1iC1 ALA 128 H -0.11 0.03 0.16 -0.55 8.40 7.93 1s1iC1 ALA 128 HA -0.13 0.11 0.44 -0.75 4.34 4.00 1s1iC1 ALA 128 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1s1iC1 PHE 129 H 0.12 0.09 0.18 -0.55 8.34 8.18 1s1iC1 PHE 129 HA 0.01 0.09 0.65 -0.75 4.62 4.62 1s1iC1 PHE 129 HB2 0.02 -0.03 0.09 -0.04 3.15 3.19 1s1iC1 PHE 129 HB3 0.02 0.06 0.02 -0.04 3.06 3.12 1s1iC1 PHE 129 HD2 -0.01 -0.04 0.05 -0.04 7.28 7.23 1s1iC1 PHE 129 HE2 -0.01 -0.20 0.11 -0.04 7.38 7.23 1s1iC1 PHE 129 HZ -0.10 0.17 0.00 -0.04 7.32 7.34 1s1iC1 THR 130 H 0.18 0.10 0.01 -0.55 8.28 8.02 1s1iC1 THR 130 HA 0.08 0.14 0.53 -0.75 4.39 4.39 1s1iC1 THR 130 HB 0.14 0.05 0.03 -0.04 4.32 4.50 1s1iC1 THR 130 HG23 0.09 -0.03 -0.08 -0.04 1.22 1.16 1s1iC1 LYS 131 H 0.02 0.22 0.11 -0.55 8.42 8.23 1s1iC1 LYS 131 HA -0.04 0.07 0.45 -0.75 4.32 4.04 1s1iC1 LYS 131 HB2 -0.24 0.04 0.21 -0.04 1.87 1.85 1s1iC1 LYS 131 HB3 -0.14 -0.01 0.00 -0.04 1.79 1.60 1s1iC1 LYS 131 HG2 0.00 0.00 0.10 -0.04 1.46 1.53 1s1iC1 LYS 131 HG3 -0.02 0.03 0.05 -0.04 1.46 1.49 1s1iC1 LYS 131 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 1s1iC1 LYS 131 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1s1iC1 LYS 131 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.96 1s1iC1 LYS 131 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.97 1s1iC1 TYR 132 H -0.05 0.40 0.29 -0.55 8.29 8.38 1s1iC1 TYR 132 HA -1.40 0.05 0.71 -0.75 4.56 3.16 1s1iC1 TYR 132 HB2 -0.13 0.05 -0.25 -0.04 3.06 2.69 1s1iC1 TYR 132 HB3 -0.08 0.12 -0.06 -0.04 2.98 2.92 1s1iC1 TYR 132 HD2 0.20 -0.01 0.04 -0.04 7.15 7.33 1s1iC1 TYR 132 HE2 0.08 0.03 -0.04 -0.04 6.85 6.88 1s1iC1 SER 133 H 0.02 0.27 0.16 -0.55 8.46 8.37 1s1iC1 SER 133 HA -0.35 0.09 0.70 -0.75 4.49 4.17 1s1iC1 SER 133 HB2 0.31 -0.02 -0.03 -0.04 3.95 4.16 1s1iC1 SER 133 HB3 0.11 0.16 0.04 -0.04 3.93 4.19 1s1iC1 ALA 134 H -0.36 -0.33 0.27 -0.55 8.40 7.43 1s1iC1 ALA 134 HA -0.60 0.18 0.65 -0.75 4.34 3.82 1s1iC1 ALA 134 HB3 -0.14 0.01 0.02 -0.04 1.41 1.27 1s1iC1 LYS 135 H -0.27 -0.34 0.24 -0.55 8.42 7.50 1s1iC1 LYS 135 HA -0.19 0.10 0.56 -0.75 4.32 4.04 1s1iC1 LYS 135 HB2 -0.07 -0.03 0.19 -0.04 1.87 1.91 1s1iC1 LYS 135 HB3 -0.04 0.03 0.16 -0.04 1.79 1.89 1s1iC1 LYS 135 HG2 -0.01 0.03 -0.00 -0.04 1.46 1.43 1s1iC1 LYS 135 HG3 -0.03 0.04 -0.05 -0.04 1.46 1.37 1s1iC1 LYS 135 HD2 -0.04 0.02 0.04 -0.04 1.69 1.66 1s1iC1 LYS 135 HD3 -0.04 -0.03 0.04 -0.04 1.68 1.60 1s1iC1 LYS 135 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1s1iC1 LYS 135 HE3 -0.01 0.01 0.01 -0.04 2.99 2.97 1s1iC1 TYR 136 H -0.11 0.25 0.21 -0.55 8.29 8.10 1s1iC1 TYR 136 HA 0.02 0.34 1.25 -0.75 4.56 5.42 1s1iC1 TYR 136 HB2 -0.08 -0.00 -0.01 -0.04 3.06 2.93 1s1iC1 TYR 136 HB3 -0.10 -0.12 -0.07 -0.04 2.98 2.66 1s1iC1 TYR 136 HD2 0.01 0.04 -0.14 -0.04 7.15 7.02 1s1iC1 TYR 136 HE2 0.00 0.04 -0.15 -0.04 6.85 6.70 1s1iC1 ALA 137 H 0.11 0.29 -0.10 -0.55 8.40 8.15 1s1iC1 ALA 137 HA -0.08 0.08 0.36 -0.75 4.34 3.96 1s1iC1 ALA 137 HB3 -0.01 0.06 0.10 -0.04 1.41 1.52 1s1iC1 GLN 138 H -0.47 0.14 0.05 -0.55 8.47 7.64 1s1iC1 GLN 138 HA -1.27 0.07 0.34 -0.75 4.36 2.74 1s1iC1 GLN 138 HB2 -0.98 -0.05 0.16 -0.04 2.15 1.23 1s1iC1 GLN 138 HB3 -3.47 0.03 0.06 -0.04 2.02 -1.40 1s1iC1 GLN 138 HG2 -1.51 0.04 0.03 -0.04 2.40 0.92 1s1iC1 GLN 138 HG3 -1.46 -0.04 0.01 -0.04 2.39 0.85 1s1iC1 GLN 138 HE21 -0.21 0.08 -0.01 -0.04 6.97 6.79 1s1iC1 GLN 138 HE22 -0.34 -0.03 -0.05 -0.04 7.69 7.23 1s1iC1 ASP 139 H -0.36 0.09 0.06 -0.55 8.40 7.64 1s1iC1 ASP 139 HA -0.08 0.04 0.59 -0.75 4.63 4.43 1s1iC1 ASP 139 HB2 -0.14 0.06 0.09 -0.04 2.71 2.68 1s1iC1 ASP 139 HB3 -0.10 0.07 -0.04 -0.04 2.70 2.60 1s1iC1 GLY 140 H -0.01 -0.07 0.09 -0.55 8.43 7.89 1s1iC1 GLY 140 HA2 -0.01 0.06 0.40 -0.51 4.01 3.95 1s1iC1 GLY 140 HA3 -0.01 0.32 0.82 -0.51 4.01 4.62 1s1iC1 ALA 141 H 0.05 0.49 -0.61 -0.55 8.40 7.77 1s1iC1 ALA 141 HA 0.06 0.06 0.56 -0.75 4.34 4.26 1s1iC1 ALA 141 HB3 0.21 0.25 0.10 -0.04 1.41 1.93 1s1iC1 GLY 142 H 0.11 0.22 0.15 -0.55 8.43 8.36 1s1iC1 GLY 142 HA2 0.08 0.20 0.41 -0.51 4.01 4.19 1s1iC1 GLY 142 HA3 0.10 0.03 0.32 -0.51 4.01 3.94 1s1iC1 ILE 143 H 0.02 -0.28 -0.22 -0.55 8.25 7.23 1s1iC1 ILE 143 HA 0.01 0.09 0.33 -0.75 4.18 3.86 1s1iC1 ILE 143 HB 0.00 0.05 0.12 -0.04 1.89 2.02 1s1iC1 ILE 143 HG12 -0.01 -0.31 0.10 -0.04 1.49 1.23 1s1iC1 ILE 143 HG13 -0.01 0.09 0.03 -0.04 1.21 1.28 1s1iC1 ILE 143 HG23 0.00 0.03 -0.11 -0.04 0.93 0.81 1s1iC1 ILE 143 HD13 -0.00 0.03 -0.02 -0.04 0.88 0.85 1s1iC1 GLU 144 H 0.02 0.60 -0.26 -0.55 8.60 8.41 1s1iC1 GLU 144 HA 0.01 -0.03 0.27 -0.75 4.29 3.79 1s1iC1 GLU 144 HB2 0.02 0.08 0.22 -0.04 2.09 2.38 1s1iC1 GLU 144 HB3 0.01 -0.03 0.02 -0.04 1.99 1.94 1s1iC1 GLU 144 HG2 0.01 0.12 0.14 -0.04 2.34 2.57 1s1iC1 GLU 144 HG3 0.02 -0.06 0.00 -0.04 2.34 2.25 1s1iC1 ARG 145 H 0.02 0.49 -0.29 -0.55 8.46 8.13 1s1iC1 ARG 145 HA 0.01 0.06 0.36 -0.75 4.34 4.02 1s1iC1 ARG 145 HB2 0.02 0.06 0.13 -0.04 1.90 2.07 1s1iC1 ARG 145 HB3 0.01 -0.03 0.01 -0.04 1.80 1.75 1s1iC1 ARG 145 HG2 0.01 0.27 0.14 -0.04 1.67 2.05 1s1iC1 ARG 145 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.64 1s1iC1 ARG 145 HD2 -0.06 -0.01 0.16 -0.04 3.22 3.27 1s1iC1 ARG 145 HD3 -0.02 0.03 0.10 -0.04 3.22 3.28 1s1iC1 GLU 146 H 0.02 0.46 -0.13 -0.55 8.60 8.41 1s1iC1 GLU 146 HA 0.02 0.01 0.19 -0.75 4.29 3.75 1s1iC1 GLU 146 HB2 0.01 -0.08 -0.00 -0.04 2.09 1.98 1s1iC1 GLU 146 HB3 0.02 0.00 0.06 -0.04 1.99 2.03 1s1iC1 GLU 146 HG2 0.01 0.04 0.30 -0.04 2.34 2.65 1s1iC1 GLU 146 HG3 0.01 0.00 -0.00 -0.04 2.34 2.31 1s1iC1 LEU 147 H 0.01 0.75 -0.08 -0.55 8.37 8.51 1s1iC1 LEU 147 HA 0.00 -0.06 0.40 -0.75 4.35 3.94 1s1iC1 LEU 147 HB2 0.01 0.11 0.12 -0.04 1.64 1.84 1s1iC1 LEU 147 HB3 0.00 -0.07 0.02 -0.04 1.64 1.56 1s1iC1 LEU 147 HG 0.00 -0.05 0.04 -0.04 1.64 1.59 1s1iC1 LEU 147 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1s1iC1 LEU 147 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1s1iC1 ALA 148 H 0.02 0.77 -0.14 -0.55 8.40 8.50 1s1iC1 ALA 148 HA 0.02 -0.20 0.63 -0.75 4.34 4.04 1s1iC1 ALA 148 HB3 0.03 -0.03 0.19 -0.04 1.41 1.57 1s1iC1 ARG 149 H 0.01 0.24 -0.24 -0.55 8.46 7.92 1s1iC1 ARG 149 HA 0.04 0.07 0.34 -0.75 4.34 4.03 1s1iC1 ARG 149 HB2 0.03 0.21 -0.10 -0.04 1.90 2.00 1s1iC1 ARG 149 HB3 0.02 0.13 0.15 -0.04 1.80 2.06 1s1iC1 ARG 149 HG2 0.02 -0.03 -0.24 -0.04 1.67 1.38 1s1iC1 ARG 149 HG3 0.03 -0.04 -0.04 -0.04 1.67 1.58 1s1iC1 ARG 149 HD2 0.03 -0.23 -0.03 -0.04 3.22 2.96 1s1iC1 ARG 149 HD3 0.03 0.03 -0.06 -0.04 3.22 3.18 1s1iC1 ILE 150 H 0.00 0.41 0.19 -0.55 8.25 8.30 1s1iC1 ILE 150 HA -0.01 0.03 0.40 -0.75 4.18 3.85 1s1iC1 ILE 150 HB -0.01 -0.04 0.25 -0.04 1.89 2.06 1s1iC1 ILE 150 HG12 0.00 -0.04 0.06 -0.04 1.49 1.47 1s1iC1 ILE 150 HG13 0.00 0.08 0.12 -0.04 1.21 1.38 1s1iC1 ILE 150 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1s1iC1 ILE 150 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 1s1iC1 LYS 151 H -0.02 0.28 0.16 -0.55 8.42 8.29 1s1iC1 LYS 151 HA -0.05 0.10 0.45 -0.75 4.32 4.07 1s1iC1 LYS 151 HB2 -0.01 0.01 0.17 -0.04 1.87 1.99 1s1iC1 LYS 151 HB3 -0.02 0.00 -0.05 -0.04 1.79 1.68 1s1iC1 LYS 151 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 1s1iC1 LYS 151 HG3 -0.03 0.03 0.05 -0.04 1.46 1.47 1s1iC1 LYS 151 HD2 -0.02 -0.02 -0.09 -0.04 1.69 1.51 1s1iC1 LYS 151 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.62 1s1iC1 LYS 151 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.96 1s1iC1 LYS 151 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1s1iC1 LYS 152 H -0.02 0.02 -0.07 -0.55 8.42 7.78 1s1iC1 LYS 152 HA -0.15 0.14 0.54 -0.75 4.32 4.10 1s1iC1 LYS 152 HB2 0.06 0.06 0.17 -0.04 1.87 2.13 1s1iC1 LYS 152 HB3 0.18 -0.03 0.11 -0.04 1.79 2.01 1s1iC1 LYS 152 HG2 0.06 0.03 -0.01 -0.04 1.46 1.50 1s1iC1 LYS 152 HG3 0.03 0.03 -0.06 -0.04 1.46 1.42 1s1iC1 LYS 152 HD2 0.00 -0.00 -0.08 -0.04 1.69 1.57 1s1iC1 LYS 152 HD3 -0.00 -0.11 0.02 -0.04 1.68 1.55 1s1iC1 LYS 152 HE2 0.01 -0.04 -0.10 -0.04 2.99 2.82 1s1iC1 LYS 152 HE3 0.03 0.05 -0.00 -0.04 2.99 3.03 1s1iC1 TYR 153 H 0.20 0.12 0.02 -0.55 8.29 8.08 1s1iC1 TYR 153 HA 0.02 0.40 0.96 -0.75 4.56 5.18 1s1iC1 TYR 153 HB2 0.02 -0.11 0.03 -0.04 3.06 2.96 1s1iC1 TYR 153 HB3 0.02 -0.03 0.33 -0.04 2.98 3.26 1s1iC1 TYR 153 HD2 0.02 -0.00 -0.03 -0.04 7.15 7.10 1s1iC1 TYR 153 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1s1iC1 ALA 154 H 0.25 0.48 0.35 -0.55 8.40 8.94 1s1iC1 ALA 154 HA 0.10 0.11 0.52 -0.75 4.34 4.31 1s1iC1 ALA 154 HB3 0.07 0.06 0.17 -0.04 1.41 1.67 1s1iC1 SER 155 H 0.09 0.40 0.38 -0.55 8.46 8.79 1s1iC1 SER 155 HA 0.04 0.15 0.93 -0.75 4.49 4.86 1s1iC1 SER 155 HB2 0.14 0.05 -0.01 -0.04 3.95 4.08 1s1iC1 SER 155 HB3 0.02 -0.10 0.17 -0.04 3.93 3.98 1s1iC1 VAL 156 H -0.00 0.08 0.15 -0.55 8.24 7.92 1s1iC1 VAL 156 HA 0.01 0.04 0.42 -0.75 4.13 3.84 1s1iC1 VAL 156 HB -0.10 0.10 0.06 -0.04 2.12 2.14 1s1iC1 VAL 156 HG13 -0.04 -0.00 0.09 -0.04 0.97 0.98 1s1iC1 VAL 156 HG23 -0.16 -0.01 -0.04 -0.04 0.95 0.70 1s1iC1 VAL 157 H 0.02 0.09 0.29 -0.55 8.24 8.10 1s1iC1 VAL 157 HA 0.15 0.31 1.01 -0.75 4.13 4.85 1s1iC1 VAL 157 HB 0.06 -0.01 0.07 -0.04 2.12 2.20 1s1iC1 VAL 157 HG13 0.05 -0.03 0.02 -0.04 0.97 0.97 1s1iC1 VAL 157 HG23 0.06 0.21 -0.10 -0.04 0.95 1.07 1s1iC1 ARG 158 H 0.13 0.45 0.30 -0.55 8.46 8.78 1s1iC1 ARG 158 HA -0.00 0.04 0.99 -0.75 4.34 4.61 1s1iC1 ARG 158 HB2 0.00 0.09 -0.41 -0.04 1.90 1.53 1s1iC1 ARG 158 HB3 -0.10 -0.04 -0.32 -0.04 1.80 1.30 1s1iC1 ARG 158 HG2 0.22 0.03 -0.04 -0.04 1.67 1.84 1s1iC1 ARG 158 HG3 0.10 0.00 -0.39 -0.04 1.67 1.35 1s1iC1 ARG 158 HD2 -0.04 0.00 -0.16 -0.04 3.22 2.97 1s1iC1 ARG 158 HD3 0.01 0.00 -0.19 -0.04 3.22 3.00 1s1iC1 VAL 159 H 0.05 0.73 0.29 -0.55 8.24 8.75 1s1iC1 VAL 159 HA 0.08 0.21 1.15 -0.75 4.13 4.81 1s1iC1 VAL 159 HB 0.07 -0.01 -0.17 -0.04 2.12 1.97 1s1iC1 VAL 159 HG13 0.04 0.05 -0.21 -0.04 0.97 0.82 1s1iC1 VAL 159 HG23 -0.01 -0.03 -0.38 -0.04 0.95 0.49 1s1iC1 LEU 160 H 0.04 0.60 0.10 -0.55 8.37 8.56 1s1iC1 LEU 160 HA 0.05 -0.02 0.28 -0.75 4.35 3.91 1s1iC1 LEU 160 HB2 0.05 -0.03 0.14 -0.04 1.64 1.76 1s1iC1 LEU 160 HB3 0.02 -0.02 0.16 -0.04 1.64 1.76 1s1iC1 LEU 160 HG 0.02 0.28 -0.28 -0.04 1.64 1.62 1s1iC1 LEU 160 HD13 0.02 -0.03 0.03 -0.04 0.93 0.91 1s1iC1 LEU 160 HD23 0.02 -0.04 0.03 -0.04 0.89 0.86 1s1iC1 VAL 161 H 0.01 -0.17 -0.00 -0.55 8.24 7.53 1s1iC1 VAL 161 HA 0.03 0.16 0.46 -0.75 4.13 4.01 1s1iC1 VAL 161 HB -0.08 -0.11 -0.02 -0.04 2.12 1.87 1s1iC1 VAL 161 HG13 0.03 -0.01 -0.31 -0.04 0.97 0.64 1s1iC1 VAL 161 HG23 -0.03 0.13 -0.06 -0.04 0.95 0.95 1s1iC1 HIS 162 H -0.02 0.30 0.14 -0.55 8.41 8.29 1s1iC1 HIS 162 HA -0.07 0.05 0.22 -0.75 4.63 4.07 1s1iC1 HIS 162 HB2 -0.01 0.05 0.07 -0.04 3.26 3.33 1s1iC1 HIS 162 HB3 0.04 0.07 -0.10 -0.04 3.20 3.16 1s1iC1 HIS 162 HD2 0.02 0.02 0.03 -0.04 6.97 6.99 1s1iC1 HIS 162 HE1 0.03 -0.03 -0.17 -0.04 7.75 7.53 1s1iC1 THR 163 H -0.22 0.18 0.03 -0.55 8.28 7.73 1s1iC1 THR 163 HA -0.34 0.02 0.79 -0.75 4.39 4.10 1s1iC1 THR 163 HB -0.21 0.10 0.06 -0.04 4.32 4.23 1s1iC1 THR 163 HG23 -0.31 0.06 0.10 -0.04 1.22 1.03 1s1iC1 GLN 164 H -0.25 0.22 0.25 -0.55 8.47 8.14 1s1iC1 GLN 164 HA -0.12 0.22 0.60 -0.75 4.36 4.30 1s1iC1 GLN 164 HB2 -0.08 0.00 0.03 -0.04 2.15 2.07 1s1iC1 GLN 164 HB3 -0.01 0.01 -0.11 -0.04 2.02 1.87 1s1iC1 GLN 164 HG2 0.08 -0.05 -0.08 -0.04 2.40 2.31 1s1iC1 GLN 164 HG3 0.03 0.04 -0.16 -0.04 2.39 2.26 1s1iC1 GLN 164 HE21 -0.03 -0.09 -0.07 -0.04 6.97 6.75 1s1iC1 GLN 164 HE22 0.24 -0.06 -0.05 -0.04 7.69 7.78 1s1iC1 ILE 165 H -0.01 0.29 -0.04 -0.55 8.25 7.95 1s1iC1 ILE 165 HA -0.04 0.19 0.77 -0.75 4.18 4.35 1s1iC1 ILE 165 HB 0.00 0.11 0.02 -0.04 1.89 1.97 1s1iC1 ILE 165 HG12 -0.01 -0.20 0.04 -0.04 1.49 1.28 1s1iC1 ILE 165 HG13 -0.04 0.02 -0.08 -0.04 1.21 1.07 1s1iC1 ILE 165 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.66 1s1iC1 ILE 165 HD13 -0.04 0.10 0.00 -0.04 0.88 0.90 1s1iC1 ARG 166 H -0.03 0.32 -0.42 -0.55 8.46 7.78 1s1iC1 ARG 166 HA -0.00 0.04 0.32 -0.75 4.34 3.94 1s1iC1 ARG 166 HB2 -0.01 -0.02 0.00 -0.04 1.90 1.83 1s1iC1 ARG 166 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.75 1s1iC1 ARG 166 HG2 -0.03 0.03 -0.11 -0.04 1.67 1.53 1s1iC1 ARG 166 HG3 -0.03 0.00 0.03 -0.04 1.67 1.63 1s1iC1 ARG 166 HD2 -0.03 -0.37 0.02 -0.04 3.22 2.80 1s1iC1 ARG 166 HD3 -0.04 0.13 0.03 -0.04 3.22 3.29 1s1iC1 LYS 167 H -0.03 0.17 -0.21 -0.55 8.42 7.80 1s1iC1 LYS 167 HA -0.01 0.21 0.54 -0.75 4.32 4.31 1s1iC1 LYS 167 HB2 -0.01 0.00 -0.02 -0.04 1.87 1.80 1s1iC1 LYS 167 HB3 -0.01 0.07 -0.19 -0.04 1.79 1.61 1s1iC1 LYS 167 HG2 -0.03 -0.05 -0.06 -0.04 1.46 1.28 1s1iC1 LYS 167 HG3 -0.04 0.02 0.10 -0.04 1.46 1.50 1s1iC1 LYS 167 HD2 -0.02 0.01 -0.10 -0.04 1.69 1.54 1s1iC1 LYS 167 HD3 -0.04 -0.09 -0.14 -0.04 1.68 1.37 1s1iC1 LYS 167 HE2 -0.02 -0.01 -0.15 -0.04 2.99 2.78 1s1iC1 LYS 167 HE3 -0.01 0.06 -0.11 -0.04 2.99 2.89 1s1iC1 THR 168 H -0.00 0.32 -0.01 -0.55 8.28 8.04 1s1iC1 THR 168 HA -0.00 0.25 0.81 -0.75 4.39 4.69 1s1iC1 THR 168 HB -0.02 -0.06 -0.11 -0.04 4.32 4.08 1s1iC1 THR 168 HG23 -0.01 0.01 -0.41 -0.04 1.22 0.77 1s1iC1 PRO 169 HA 0.05 -0.03 0.59 -0.51 4.44 4.55 1s1iC1 PRO 169 HB2 0.24 0.00 0.09 -0.04 2.28 2.57 1s1iC1 PRO 169 HB3 0.11 -0.06 0.08 -0.04 2.02 2.12 1s1iC1 PRO 169 HG2 0.12 0.42 -0.12 -0.04 2.03 2.41 1s1iC1 PRO 169 HG3 0.07 -0.05 -0.11 -0.04 2.03 1.89 1s1iC1 PRO 169 HD2 0.06 0.19 0.22 -0.04 3.68 4.10 1s1iC1 PRO 169 HD3 0.03 0.11 -0.04 -0.04 3.65 3.71 1s1iC1 LEU 170 H 0.05 0.06 0.24 -0.55 8.37 8.17 1s1iC1 LEU 170 HA 0.03 -0.01 0.42 -0.75 4.35 4.04 1s1iC1 LEU 170 HB2 0.08 -0.07 0.02 -0.04 1.64 1.64 1s1iC1 LEU 170 HB3 0.07 0.11 0.17 -0.04 1.64 1.95 1s1iC1 LEU 170 HG 0.04 -0.03 0.04 -0.04 1.64 1.65 1s1iC1 LEU 170 HD13 0.07 -0.01 0.01 -0.04 0.93 0.97 1s1iC1 LEU 170 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 1s1iC1 ALA 171 H 0.02 0.27 0.14 -0.55 8.40 8.28 1s1iC1 ALA 171 HA 0.02 0.14 0.57 -0.75 4.34 4.31 1s1iC1 ALA 171 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 1s1iC1 GLN 172 H 0.03 0.23 0.15 -0.55 8.47 8.34 1s1iC1 GLN 172 HA 0.02 0.31 1.12 -0.75 4.36 5.06 1s1iC1 GLN 172 HB2 0.03 -0.23 0.26 -0.04 2.15 2.17 1s1iC1 GLN 172 HB3 0.03 0.09 -0.10 -0.04 2.02 1.99 1s1iC1 GLN 172 HG2 0.04 -0.05 -0.03 -0.04 2.40 2.32 1s1iC1 GLN 172 HG3 0.04 0.00 0.03 -0.04 2.39 2.42 1s1iC1 GLN 172 HE21 0.03 0.06 -0.10 -0.04 6.97 6.92 1s1iC1 GLN 172 HE22 0.03 -0.01 -0.07 -0.04 7.69 7.59 1s1iC1 LYS 173 H 0.03 0.11 0.21 -0.55 8.42 8.22 1s1iC1 LYS 173 HA 0.05 0.04 0.30 -0.75 4.32 3.96 1s1iC1 LYS 173 HB2 0.05 -0.11 0.33 -0.04 1.87 2.10 1s1iC1 LYS 173 HB3 0.04 -0.02 0.22 -0.04 1.79 1.99 1s1iC1 LYS 173 HG2 0.04 0.03 -0.26 -0.04 1.46 1.22 1s1iC1 LYS 173 HG3 0.04 -0.08 0.11 -0.04 1.46 1.48 1s1iC1 LYS 173 HD2 0.03 -0.01 0.05 -0.04 1.69 1.72 1s1iC1 LYS 173 HD3 0.03 0.03 0.11 -0.04 1.68 1.82 1s1iC1 LYS 173 HE2 0.03 0.07 0.09 -0.04 2.99 3.15 1s1iC1 LYS 173 HE3 0.04 -0.33 0.22 -0.04 2.99 2.88 1s1iC1 LYS 174 H 0.04 -0.14 -0.33 -0.55 8.42 7.44 1s1iC1 LYS 174 HA 0.04 0.08 0.37 -0.75 4.32 4.06 1s1iC1 LYS 174 HB2 0.06 -0.06 0.03 -0.04 1.87 1.86 1s1iC1 LYS 174 HB3 0.06 -0.07 -0.00 -0.04 1.79 1.74 1s1iC1 LYS 174 HG2 0.10 0.05 -0.12 -0.04 1.46 1.45 1s1iC1 LYS 174 HG3 0.10 -0.03 -0.08 -0.04 1.46 1.40 1s1iC1 LYS 174 HD2 0.13 0.06 -0.93 -0.04 1.69 0.91 1s1iC1 LYS 174 HD3 0.46 -0.00 -0.26 -0.04 1.68 1.84 1s1iC1 LYS 174 HE2 0.27 0.06 -0.11 -0.04 2.99 3.17 1s1iC1 LYS 174 HE3 0.14 -0.01 -0.07 -0.04 2.99 3.00 1s1iC1 ALA 175 H 0.03 0.32 0.18 -0.55 8.40 8.39 1s1iC1 ALA 175 HA -0.06 0.20 0.59 -0.75 4.34 4.32 1s1iC1 ALA 175 HB3 0.21 -0.02 0.01 -0.04 1.41 1.57 1s1iC1 HIS 176 H -0.52 0.23 0.02 -0.55 8.41 7.59 1s1iC1 HIS 176 HA 0.02 0.30 1.30 -0.75 4.63 5.50 1s1iC1 HIS 176 HB2 0.00 0.01 0.02 -0.04 3.26 3.25 1s1iC1 HIS 176 HB3 0.02 -0.02 -0.02 -0.04 3.20 3.13 1s1iC1 HIS 176 HD2 -0.02 -0.01 0.08 -0.04 6.97 6.98 1s1iC1 HIS 176 HE1 -0.00 0.06 -0.05 -0.04 7.75 7.72 1s1iC1 LEU 177 H 0.03 0.28 0.08 -0.55 8.37 8.22 1s1iC1 LEU 177 HA -0.01 0.32 1.51 -0.75 4.35 5.41 1s1iC1 LEU 177 HB2 0.04 -0.02 -0.01 -0.04 1.64 1.61 1s1iC1 LEU 177 HB3 -0.01 0.28 -0.35 -0.04 1.64 1.53 1s1iC1 LEU 177 HG -0.14 -0.25 -0.11 -0.04 1.64 1.10 1s1iC1 LEU 177 HD13 -0.13 0.06 0.05 -0.04 0.93 0.88 1s1iC1 LEU 177 HD23 -0.17 0.28 -0.36 -0.04 0.89 0.60 1s1iC1 ALA 178 H -0.00 0.16 0.20 -0.55 8.40 8.21 1s1iC1 ALA 178 HA 0.03 0.16 1.04 -0.75 4.34 4.81 1s1iC1 ALA 178 HB3 0.03 -0.02 -0.03 -0.04 1.41 1.36 1s1iC1 GLU 179 H 0.05 0.02 0.17 -0.55 8.60 8.29 1s1iC1 GLU 179 HA 0.05 0.41 0.46 -0.75 4.29 4.46 1s1iC1 GLU 179 HB2 0.06 -0.05 -0.16 -0.04 2.09 1.90 1s1iC1 GLU 179 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 1s1iC1 GLU 179 HG2 0.06 -0.02 -0.23 -0.04 2.34 2.11 1s1iC1 GLU 179 HG3 0.01 -0.03 -0.10 -0.04 2.34 2.18 1s1iC1 ILE 180 H 0.06 0.45 0.31 -0.55 8.25 8.52 1s1iC1 ILE 180 HA 0.23 0.10 0.96 -0.75 4.18 4.72 1s1iC1 ILE 180 HB 0.14 -0.24 0.21 -0.04 1.89 1.96 1s1iC1 ILE 180 HG12 0.08 0.25 0.08 -0.04 1.49 1.85 1s1iC1 ILE 180 HG13 0.05 0.14 0.03 -0.04 1.21 1.38 1s1iC1 ILE 180 HG23 0.11 0.03 -0.12 -0.04 0.93 0.91 1s1iC1 ILE 180 HD13 0.07 -0.06 -0.26 -0.04 0.88 0.60 1s1iC1 GLN 181 H 0.07 0.10 0.18 -0.55 8.47 8.26 1s1iC1 GLN 181 HA -0.13 0.04 0.57 -0.75 4.36 4.08 1s1iC1 GLN 181 HB2 -0.97 0.03 -0.03 -0.04 2.15 1.13 1s1iC1 GLN 181 HB3 -0.75 -0.06 0.01 -0.04 2.02 1.18 1s1iC1 GLN 181 HG2 -0.18 -0.01 -0.33 -0.04 2.40 1.84 1s1iC1 GLN 181 HG3 -0.23 0.17 -0.11 -0.04 2.39 2.18 1s1iC1 GLN 181 HE21 -0.47 -0.01 -0.05 -0.04 6.97 6.39 1s1iC1 GLN 181 HE22 -1.36 0.02 -0.09 -0.04 7.69 6.22 1s1iC1 LEU 182 H -0.06 0.81 0.42 -0.55 8.37 8.99 1s1iC1 LEU 182 HA -0.01 -0.09 0.96 -0.75 4.35 4.45 1s1iC1 LEU 182 HB2 0.01 -0.05 -0.17 -0.04 1.64 1.40 1s1iC1 LEU 182 HB3 0.02 -0.04 0.01 -0.04 1.64 1.59 1s1iC1 LEU 182 HG 0.07 0.04 -0.15 -0.04 1.64 1.56 1s1iC1 LEU 182 HD13 0.04 0.02 -0.22 -0.04 0.93 0.73 1s1iC1 LEU 182 HD23 0.03 -0.00 0.06 -0.04 0.89 0.93 1s1iC1 ASN 183 H -0.03 0.09 0.05 -0.55 8.53 8.09 1s1iC1 ASN 183 HA -0.02 0.24 0.96 -0.75 4.76 5.18 1s1iC1 ASN 183 HB2 0.00 -0.06 0.05 -0.04 2.88 2.83 1s1iC1 ASN 183 HB3 -0.00 0.06 0.03 -0.04 2.79 2.83 1s1iC1 ASN 183 HD21 -0.04 -0.00 -0.03 -0.04 7.03 6.93 1s1iC1 ASN 183 HD22 -0.01 0.04 0.11 -0.04 7.74 7.84 1s1iC1 GLY 184 H -0.03 0.19 -0.19 -0.55 8.43 7.86 1s1iC1 GLY 184 HA2 -0.18 0.03 -0.04 -0.51 4.01 3.31 1s1iC1 GLY 184 HA3 -0.11 0.00 -0.12 -0.51 4.01 3.28 1s1iC1 GLY 185 H -0.04 0.08 -0.10 -0.55 8.43 7.82 1s1iC1 GLY 185 HA2 -0.01 0.12 0.42 -0.51 4.01 4.03 1s1iC1 GLY 185 HA3 0.01 -0.07 0.36 -0.51 4.01 3.80 1s1iC1 SER 186 H 0.04 0.05 0.10 -0.55 8.46 8.11 1s1iC1 SER 186 HA 0.03 0.17 0.33 -0.75 4.49 4.26 1s1iC1 SER 186 HB2 0.04 0.08 0.16 -0.04 3.95 4.19 1s1iC1 SER 186 HB3 0.05 -0.39 0.23 -0.04 3.93 3.78 1s1iC1 ILE 187 H 0.06 -0.20 -0.04 -0.55 8.25 7.51 1s1iC1 ILE 187 HA 0.05 0.26 0.50 -0.75 4.18 4.23 1s1iC1 ILE 187 HB 0.05 -0.19 0.08 -0.04 1.89 1.79 1s1iC1 ILE 187 HG12 0.04 -0.04 -0.66 -0.04 1.49 0.78 1s1iC1 ILE 187 HG13 0.05 0.05 -0.08 -0.04 1.21 1.18 1s1iC1 ILE 187 HG23 0.05 0.03 -0.16 -0.04 0.93 0.81 1s1iC1 ILE 187 HD13 0.04 0.03 0.12 -0.04 0.88 1.03 1s1iC1 SER 188 H 0.05 0.27 0.14 -0.55 8.46 8.38 1s1iC1 SER 188 HA 0.06 0.16 0.26 -0.75 4.49 4.22 1s1iC1 SER 188 HB2 0.04 0.11 0.10 -0.04 3.95 4.16 1s1iC1 SER 188 HB3 0.05 -0.04 0.04 -0.04 3.93 3.94 1s1iC1 GLU 189 H 0.10 -0.16 -0.32 -0.55 8.60 7.66 1s1iC1 GLU 189 HA 0.14 0.18 0.57 -0.75 4.29 4.43 1s1iC1 GLU 189 HB2 0.13 -0.02 0.11 -0.04 2.09 2.27 1s1iC1 GLU 189 HB3 0.17 -0.13 0.06 -0.04 1.99 2.05 1s1iC1 GLU 189 HG2 0.30 0.02 0.01 -0.04 2.34 2.63 1s1iC1 GLU 189 HG3 0.62 0.10 -0.09 -0.04 2.34 2.93 1s1iC1 LYS 190 H 0.16 0.05 -0.23 -0.55 8.42 7.84 1s1iC1 LYS 190 HA 0.38 0.21 0.46 -0.75 4.32 4.61 1s1iC1 LYS 190 HB2 0.08 0.20 0.01 -0.04 1.87 2.12 1s1iC1 LYS 190 HB3 0.05 -0.03 -0.03 -0.04 1.79 1.75 1s1iC1 LYS 190 HG2 0.08 -0.17 -0.22 -0.04 1.46 1.11 1s1iC1 LYS 190 HG3 -0.00 -0.01 -0.30 -0.04 1.46 1.11 1s1iC1 LYS 190 HD2 -0.20 0.11 -0.37 -0.04 1.69 1.19 1s1iC1 LYS 190 HD3 0.08 0.22 -0.00 -0.04 1.68 1.93 1s1iC1 LYS 190 HE2 0.18 -0.18 -0.06 -0.04 2.99 2.89 1s1iC1 LYS 190 HE3 0.02 -0.23 0.11 -0.04 2.99 2.84 1s1iC1 VAL 191 H 0.12 0.48 -0.09 -0.55 8.24 8.21 1s1iC1 VAL 191 HA 0.09 0.05 0.26 -0.75 4.13 3.78 1s1iC1 VAL 191 HB 0.05 0.04 -0.05 -0.04 2.12 2.12 1s1iC1 VAL 191 HG13 0.06 0.03 -0.18 -0.04 0.97 0.84 1s1iC1 VAL 191 HG23 0.06 -0.01 -0.05 -0.04 0.95 0.91 1s1iC1 ASP 192 H 0.12 0.29 -0.56 -0.55 8.40 7.70 1s1iC1 ASP 192 HA 0.01 0.00 0.27 -0.75 4.63 4.16 1s1iC1 ASP 192 HB2 -0.02 -0.05 0.09 -0.04 2.71 2.69 1s1iC1 ASP 192 HB3 -0.03 0.32 0.15 -0.04 2.70 3.10 1s1iC1 TRP 193 H 0.40 0.17 -0.25 -0.55 7.97 7.73 1s1iC1 TRP 193 HA 0.08 -0.06 0.23 -0.75 4.62 4.12 1s1iC1 TRP 193 HB2 0.06 0.05 0.10 -0.04 3.23 3.40 1s1iC1 TRP 193 HB3 0.13 0.01 -0.15 -0.04 3.23 3.17 1s1iC1 TRP 193 HD1 0.04 0.03 -0.30 -0.04 7.22 6.95 1s1iC1 TRP 193 HE1 0.03 -0.15 -0.03 -0.04 10.20 10.01 1s1iC1 TRP 193 HE3 0.21 0.01 -0.07 -0.04 7.59 7.70 1s1iC1 TRP 193 HZ2 0.03 -0.05 -0.03 -0.04 7.44 7.36 1s1iC1 TRP 193 HZ3 0.14 -0.01 -0.05 -0.04 7.13 7.17 1s1iC1 TRP 193 HH2 0.05 -0.02 -0.04 -0.04 7.19 7.13 1s1iC1 ALA 194 H 0.24 0.66 -0.16 -0.55 8.40 8.59 1s1iC1 ALA 194 HA 0.23 0.06 0.54 -0.75 4.34 4.42 1s1iC1 ALA 194 HB3 0.12 -0.03 -0.02 -0.04 1.41 1.44 1s1iC1 ARG 195 H 0.17 0.10 -0.18 -0.55 8.46 8.01 1s1iC1 ARG 195 HA -0.15 -0.11 0.31 -0.75 4.34 3.63 1s1iC1 ARG 195 HB2 -0.01 0.53 -0.13 -0.04 1.90 2.25 1s1iC1 ARG 195 HB3 0.00 0.13 -0.13 -0.04 1.80 1.76 1s1iC1 ARG 195 HG2 0.00 -0.08 -0.07 -0.04 1.67 1.48 1s1iC1 ARG 195 HG3 -0.19 -0.12 0.08 -0.04 1.67 1.40 1s1iC1 ARG 195 HD2 0.02 -0.11 -0.00 -0.04 3.22 3.09 1s1iC1 ARG 195 HD3 -0.00 0.17 -0.06 -0.04 3.22 3.29 1s1iC1 GLU 196 H 0.05 0.61 0.03 -0.55 8.60 8.74 1s1iC1 GLU 196 HA -0.01 0.02 0.63 -0.75 4.29 4.19 1s1iC1 GLU 196 HB2 -0.14 0.05 0.14 -0.04 2.09 2.10 1s1iC1 GLU 196 HB3 -0.08 0.05 0.19 -0.04 1.99 2.11 1s1iC1 GLU 196 HG2 -0.25 -0.02 -0.01 -0.04 2.34 2.03 1s1iC1 GLU 196 HG3 -0.15 0.00 0.01 -0.04 2.34 2.15 1s1iC1 HIS 197 H 0.23 0.49 0.10 -0.55 8.41 8.69 1s1iC1 HIS 197 HA 0.06 0.14 0.45 -0.75 4.63 4.52 1s1iC1 HIS 197 HB2 0.13 -0.00 0.14 -0.04 3.26 3.49 1s1iC1 HIS 197 HB3 0.06 -0.02 0.04 -0.04 3.20 3.24 1s1iC1 HIS 197 HD2 0.34 0.07 -0.02 -0.04 6.97 7.31 1s1iC1 HIS 197 HE1 0.09 -0.02 -0.01 -0.04 7.75 7.78 1s1iC1 PHE 198 H 0.13 0.79 -0.50 -0.55 8.34 8.21 1s1iC1 PHE 198 HA -0.07 0.06 0.58 -0.75 4.62 4.44 1s1iC1 PHE 198 HB2 -0.12 -0.13 -0.28 -0.04 3.15 2.58 1s1iC1 PHE 198 HB3 -0.11 -0.20 0.21 -0.04 3.06 2.92 1s1iC1 PHE 198 HD2 -0.25 0.06 -0.12 -0.04 7.28 6.93 1s1iC1 PHE 198 HE2 -0.60 -0.33 -0.30 -0.04 7.38 6.11 1s1iC1 PHE 198 HZ -0.42 0.22 0.17 -0.04 7.32 7.24 1s1iC1 GLU 199 H 0.46 0.18 0.14 -0.55 8.60 8.83 1s1iC1 GLU 199 HA 0.25 -0.03 0.74 -0.75 4.29 4.50 1s1iC1 GLU 199 HB2 0.33 0.01 0.10 -0.04 2.09 2.49 1s1iC1 GLU 199 HB3 0.45 -0.10 0.19 -0.04 1.99 2.48 1s1iC1 GLU 199 HG2 0.14 0.16 0.28 -0.04 2.34 2.88 1s1iC1 GLU 199 HG3 0.17 -0.03 0.10 -0.04 2.34 2.53 1s1iC1 LYS 200 H -0.38 0.10 0.21 -0.55 8.42 7.80 1s1iC1 LYS 200 HA -0.09 -0.04 0.26 -0.75 4.32 3.69 1s1iC1 LYS 200 HB2 -0.01 0.15 0.30 -0.04 1.87 2.26 1s1iC1 LYS 200 HB3 -0.01 0.01 0.18 -0.04 1.79 1.93 1s1iC1 LYS 200 HG2 -0.01 0.01 -0.07 -0.04 1.46 1.35 1s1iC1 LYS 200 HG3 -0.06 -0.00 0.09 -0.04 1.46 1.45 1s1iC1 LYS 200 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.61 1s1iC1 LYS 200 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.63 1s1iC1 LYS 200 HE2 -0.01 0.03 0.07 -0.04 2.99 3.04 1s1iC1 LYS 200 HE3 -0.01 -0.14 0.20 -0.04 2.99 3.00 1s1iC1 THR 201 H -0.02 0.25 0.21 -0.55 8.28 8.16 1s1iC1 THR 201 HA -0.02 0.11 0.86 -0.75 4.39 4.57 1s1iC1 THR 201 HB -0.02 -0.01 -0.00 -0.04 4.32 4.24 1s1iC1 THR 201 HG23 0.01 0.04 -0.01 -0.04 1.22 1.23 1s1iC1 VAL 202 H 0.04 0.47 0.31 -0.55 8.24 8.51 1s1iC1 VAL 202 HA -0.01 0.22 0.98 -0.75 4.13 4.57 1s1iC1 VAL 202 HB -0.19 -0.01 0.18 -0.04 2.12 2.07 1s1iC1 VAL 202 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.79 1s1iC1 VAL 202 HG23 0.11 0.00 -0.09 -0.04 0.95 0.94 1s1iC1 ALA 203 H -0.29 0.37 0.13 -0.55 8.40 8.07 1s1iC1 ALA 203 HA -0.16 -0.01 0.64 -0.75 4.34 4.05 1s1iC1 ALA 203 HB3 -0.16 0.04 0.02 -0.04 1.41 1.27 1s1iC1 VAL 204 H -0.26 0.15 0.07 -0.55 8.24 7.65 1s1iC1 VAL 204 HA -0.45 0.18 0.49 -0.75 4.13 3.59 1s1iC1 VAL 204 HB -0.13 0.05 -0.02 -0.04 2.12 1.98 1s1iC1 VAL 204 HG13 0.06 0.02 -0.20 -0.04 0.97 0.80 1s1iC1 VAL 204 HG23 -0.28 0.02 0.02 -0.04 0.95 0.67 1s1iC1 ASP 205 H -0.51 0.03 -0.12 -0.55 8.40 7.25 1s1iC1 ASP 205 HA -3.33 0.11 0.27 -0.75 4.63 0.93 1s1iC1 ASP 205 HB2 -0.52 -0.02 0.08 -0.04 2.71 2.21 1s1iC1 ASP 205 HB3 -0.31 -0.04 0.15 -0.04 2.70 2.46 1s1iC1 SER 206 H -0.01 0.56 -0.17 -0.55 8.46 8.28 1s1iC1 SER 206 HA 0.11 0.01 0.35 -0.75 4.49 4.20 1s1iC1 SER 206 HB2 -0.06 -0.03 0.10 -0.04 3.95 3.91 1s1iC1 SER 206 HB3 -0.10 -0.01 0.00 -0.04 3.93 3.78 1s1iC1 VAL 207 H -0.03 0.16 0.10 -0.55 8.24 7.92 1s1iC1 VAL 207 HA 0.07 0.09 0.91 -0.75 4.13 4.45 1s1iC1 VAL 207 HB -0.00 -0.13 0.08 -0.04 2.12 2.02 1s1iC1 VAL 207 HG13 0.02 0.07 0.09 -0.04 0.97 1.11 1s1iC1 VAL 207 HG23 0.03 -0.00 -0.05 -0.04 0.95 0.89 1s1iC1 PHE 208 H -0.07 0.39 0.32 -0.55 8.34 8.42 1s1iC1 PHE 208 HA -0.01 0.05 0.32 -0.75 4.62 4.23 1s1iC1 PHE 208 HB2 -0.01 -0.13 0.09 -0.04 3.15 3.06 1s1iC1 PHE 208 HB3 -0.05 0.50 0.04 -0.04 3.06 3.52 1s1iC1 PHE 208 HD2 -0.03 -0.06 -0.60 -0.04 7.28 6.54 1s1iC1 PHE 208 HE2 -0.01 0.04 -0.11 -0.04 7.38 7.25 1s1iC1 PHE 208 HZ -0.01 -0.00 -0.08 -0.04 7.32 7.19 1s1iC1 GLU 209 H 0.02 0.30 0.09 -0.55 8.60 8.46 1s1iC1 GLU 209 HA -0.82 -0.01 0.33 -0.75 4.29 3.04 1s1iC1 GLU 209 HB2 -0.46 0.25 0.27 -0.04 2.09 2.11 1s1iC1 GLU 209 HB3 -0.20 -0.12 -0.11 -0.04 1.99 1.52 1s1iC1 GLU 209 HG2 -0.14 -0.08 -0.06 -0.04 2.34 2.02 1s1iC1 GLU 209 HG3 -0.14 0.27 0.08 -0.04 2.34 2.51 1s1iC1 GLN 210 H 0.01 0.22 0.23 -0.55 8.47 8.38 1s1iC1 GLN 210 HA 0.07 0.18 0.49 -0.75 4.36 4.34 1s1iC1 GLN 210 HB2 0.05 0.32 -0.10 -0.04 2.15 2.38 1s1iC1 GLN 210 HB3 0.08 0.09 0.10 -0.04 2.02 2.26 1s1iC1 GLN 210 HG2 0.11 -0.19 -0.26 -0.04 2.40 2.02 1s1iC1 GLN 210 HG3 0.13 -0.06 0.10 -0.04 2.39 2.52 1s1iC1 GLN 210 HE21 0.06 0.02 0.12 -0.04 6.97 7.13 1s1iC1 GLN 210 HE22 0.10 -0.03 0.10 -0.04 7.69 7.82 1s1iC1 ASN 211 H 0.01 0.55 0.16 -0.55 8.53 8.70 1s1iC1 ASN 211 HA -0.02 -0.11 0.22 -0.75 4.76 4.10 1s1iC1 ASN 211 HB2 0.01 -0.31 0.11 -0.04 2.88 2.65 1s1iC1 ASN 211 HB3 0.01 0.55 -0.21 -0.04 2.79 3.11 1s1iC1 ASN 211 HD21 -0.05 -0.09 -0.35 -0.04 7.03 6.50 1s1iC1 ASN 211 HD22 -0.03 0.10 -1.06 -0.04 7.74 6.70 1s1iC1 GLU 212 H -0.04 0.47 -0.79 -0.55 8.60 7.69 1s1iC1 GLU 212 HA -0.04 0.01 0.18 -0.75 4.29 3.69 1s1iC1 GLU 212 HB2 -0.08 0.03 -0.10 -0.04 2.09 1.90 1s1iC1 GLU 212 HB3 -0.05 0.04 -0.05 -0.04 1.99 1.89 1s1iC1 GLU 212 HG2 -0.05 -0.01 -0.04 -0.04 2.34 2.19 1s1iC1 GLU 212 HG3 -0.02 0.17 -0.08 -0.04 2.34 2.37 1s1iC1 MET 213 H -0.03 0.08 0.17 -0.55 8.47 8.15 1s1iC1 MET 213 HA -0.02 0.31 0.63 -0.75 4.52 4.68 1s1iC1 MET 213 HB2 -0.02 -0.04 0.07 -0.04 2.15 2.12 1s1iC1 MET 213 HB3 -0.01 -0.13 -0.14 -0.04 2.03 1.71 1s1iC1 MET 213 HG2 -0.05 0.04 -0.34 -0.04 2.63 2.24 1s1iC1 MET 213 HG3 -0.05 0.06 -0.10 -0.04 2.56 2.43 1s1iC1 MET 213 HE3 -0.03 0.18 -0.17 -0.04 2.10 2.05 1s1iC1 ILE 214 H 0.05 0.96 0.27 -0.55 8.25 8.98 1s1iC1 ILE 214 HA 0.04 -0.00 0.45 -0.75 4.18 3.91 1s1iC1 ILE 214 HB 0.04 0.01 -0.09 -0.04 1.89 1.81 1s1iC1 ILE 214 HG12 0.02 0.01 -0.60 -0.04 1.49 0.89 1s1iC1 ILE 214 HG13 0.05 0.01 -0.08 -0.04 1.21 1.15 1s1iC1 ILE 214 HG23 0.03 0.15 -0.15 -0.04 0.93 0.92 1s1iC1 ILE 214 HD13 0.03 0.23 0.11 -0.04 0.88 1.21 1s1iC1 ASP 215 H 0.05 0.22 -0.06 -0.55 8.40 8.06 1s1iC1 ASP 215 HA 0.14 0.00 0.73 -0.75 4.63 4.76 1s1iC1 ASP 215 HB2 0.02 0.00 0.09 -0.04 2.71 2.78 1s1iC1 ASP 215 HB3 0.04 0.18 0.21 -0.04 2.70 3.09 1s1iC1 ALA 216 H 0.21 0.23 0.29 -0.55 8.40 8.58 1s1iC1 ALA 216 HA -0.06 0.37 1.06 -0.75 4.34 4.96 1s1iC1 ALA 216 HB3 -0.31 0.01 -0.01 -0.04 1.41 1.06 1s1iC1 ILE 217 H -0.08 0.44 0.29 -0.55 8.25 8.35 1s1iC1 ILE 217 HA -0.03 0.37 1.32 -0.75 4.18 5.08 1s1iC1 ILE 217 HB -0.04 -0.03 -0.15 -0.04 1.89 1.62 1s1iC1 ILE 217 HG12 -0.08 -0.03 -0.08 -0.04 1.49 1.26 1s1iC1 ILE 217 HG13 -0.07 -0.06 -0.20 -0.04 1.21 0.84 1s1iC1 ILE 217 HG23 -0.04 -0.04 -0.27 -0.04 0.93 0.54 1s1iC1 ILE 217 HD13 -0.07 0.06 -0.04 -0.04 0.88 0.79 1s1iC1 ALA 218 H -0.06 0.50 0.31 -0.55 8.40 8.61 1s1iC1 ALA 218 HA -0.09 -0.06 0.24 -0.75 4.34 3.68 1s1iC1 ALA 218 HB3 -0.19 0.10 0.03 -0.04 1.41 1.31 1s1iC1 VAL 219 H -0.04 0.15 0.03 -0.55 8.24 7.83 1s1iC1 VAL 219 HA 0.02 -0.12 0.43 -0.75 4.13 3.72 1s1iC1 VAL 219 HB -0.00 0.02 0.04 -0.04 2.12 2.13 1s1iC1 VAL 219 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 1s1iC1 VAL 219 HG23 0.03 0.05 -0.30 -0.04 0.95 0.69 1s1iC1 THR 220 H 0.02 0.04 -0.20 -0.55 8.28 7.59 1s1iC1 THR 220 HA -0.08 -0.01 0.05 -0.75 4.39 3.60 1s1iC1 THR 220 HB -0.31 -0.02 -0.11 -0.04 4.32 3.84 1s1iC1 THR 220 HG23 -0.05 -0.03 -0.99 -0.04 1.22 0.11 1s1iC1 LYS 221 H -0.01 0.00 0.06 -0.55 8.42 7.92 1s1iC1 LYS 221 HA 0.03 0.17 0.79 -0.75 4.32 4.56 1s1iC1 LYS 221 HB2 0.03 0.01 -0.01 -0.04 1.87 1.86 1s1iC1 LYS 221 HB3 0.03 0.03 0.03 -0.04 1.79 1.84 1s1iC1 LYS 221 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.38 1s1iC1 LYS 221 HG3 0.02 -0.06 -0.13 -0.04 1.46 1.26 1s1iC1 LYS 221 HD2 0.02 0.03 -0.14 -0.04 1.69 1.55 1s1iC1 LYS 221 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 1s1iC1 LYS 221 HE2 -0.01 0.08 0.03 -0.04 2.99 3.05 1s1iC1 LYS 221 HE3 -0.02 0.00 0.20 -0.04 2.99 3.13 1s1iC1 GLY 222 H 0.05 0.34 0.23 -0.55 8.43 8.50 1s1iC1 GLY 222 HA2 0.07 0.04 0.25 -0.51 4.01 3.85 1s1iC1 GLY 222 HA3 -0.01 0.07 0.68 -0.51 4.01 4.25 1s1iC1 HIS 223 H -0.10 0.12 0.12 -0.55 8.41 8.01 1s1iC1 HIS 223 HA -0.00 0.07 0.46 -0.75 4.63 4.41 1s1iC1 HIS 223 HB2 -0.06 -0.09 0.11 -0.04 3.26 3.18 1s1iC1 HIS 223 HB3 -0.02 -0.04 0.07 -0.04 3.20 3.17 1s1iC1 HIS 223 HD2 -0.04 0.15 -0.23 -0.04 6.97 6.80 1s1iC1 HIS 223 HE1 0.09 0.01 0.04 -0.04 7.75 7.85 1s1iC1 GLY 224 H 0.03 0.03 0.09 -0.55 8.43 8.04 1s1iC1 GLY 224 HA2 -0.01 0.14 0.43 -0.51 4.01 4.05 1s1iC1 GLY 224 HA3 -0.11 -0.03 0.38 -0.51 4.01 3.74 1s1iC1 PHE 225 H -0.04 0.02 0.07 -0.55 8.34 7.85 1s1iC1 PHE 225 HA 0.00 0.49 0.17 -0.75 4.62 4.52 1s1iC1 PHE 225 HB2 0.01 0.06 -0.11 -0.04 3.15 3.06 1s1iC1 PHE 225 HB3 0.00 -0.09 -0.16 -0.04 3.06 2.77 1s1iC1 PHE 225 HD2 0.00 0.02 -0.21 -0.04 7.28 7.04 1s1iC1 PHE 225 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.29 1s1iC1 PHE 225 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1s1iC1 GLU 226 H 0.10 0.54 0.32 -0.55 8.60 9.02 1s1iC1 GLU 226 HA 0.02 0.07 0.72 -0.75 4.29 4.35 1s1iC1 GLU 226 HB2 0.13 0.05 -0.09 -0.04 2.09 2.13 1s1iC1 GLU 226 HB3 -0.20 0.21 -0.03 -0.04 1.99 1.93 1s1iC1 GLU 226 HG2 -0.23 -0.15 0.18 -0.04 2.34 2.10 1s1iC1 GLU 226 HG3 -0.44 0.00 0.05 -0.04 2.34 1.91 1s1iC1 GLY 227 H -0.19 0.05 0.08 -0.55 8.43 7.82 1s1iC1 GLY 227 HA2 -0.02 0.12 0.46 -0.51 4.01 4.06 1s1iC1 GLY 227 HA3 -0.09 -0.02 0.33 -0.51 4.01 3.72 1s1iC1 VAL 228 H -0.04 0.19 0.07 -0.55 8.24 7.92 1s1iC1 VAL 228 HA -0.52 0.13 0.10 -0.75 4.13 3.08 1s1iC1 VAL 228 HB 0.57 0.04 -0.14 -0.04 2.12 2.55 1s1iC1 VAL 228 HG13 0.31 -0.02 -0.12 -0.04 0.97 1.09 1s1iC1 VAL 228 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.80 1s1iC1 THR 229 H -0.19 -0.00 -0.22 -0.55 8.28 7.32 1s1iC1 THR 229 HA -0.28 -0.02 0.16 -0.75 4.39 3.49 1s1iC1 THR 229 HB -0.07 0.04 -0.01 -0.04 4.32 4.24 1s1iC1 THR 229 HG23 -0.07 0.02 -0.11 -0.04 1.22 1.02 1s1iC1 HIS 230 H -0.32 0.01 -0.30 -0.55 8.41 7.26 1s1iC1 HIS 230 HA -0.21 0.42 1.30 -0.75 4.63 5.39 1s1iC1 HIS 230 HB2 -0.05 0.03 0.12 -0.04 3.26 3.33 1s1iC1 HIS 230 HB3 -0.07 -0.06 -0.04 -0.04 3.20 2.99 1s1iC1 HIS 230 HD2 0.21 0.04 0.11 -0.04 6.97 7.29 1s1iC1 HIS 230 HE1 -0.07 -0.03 0.02 -0.04 7.75 7.63 1s1iC1 ARG 231 H -0.71 0.62 -0.90 -0.55 8.46 6.92 1s1iC1 ARG 231 HA -0.18 0.06 0.55 -0.75 4.34 4.02 1s1iC1 ARG 231 HB2 -0.62 0.12 -0.12 -0.04 1.90 1.24 1s1iC1 ARG 231 HB3 -2.27 0.03 0.18 -0.04 1.80 -0.30 1s1iC1 ARG 231 HG2 0.07 0.05 -0.01 -0.04 1.67 1.73 1s1iC1 ARG 231 HG3 0.52 0.12 0.01 -0.04 1.67 2.28 1s1iC1 ARG 231 HD2 0.45 0.07 -0.00 -0.04 3.22 3.70 1s1iC1 ARG 231 HD3 0.81 -0.37 0.08 -0.04 3.22 3.70 1s1iC1 TRP 232 H 0.18 0.07 0.09 -0.55 7.97 7.76 1s1iC1 TRP 232 HA 0.11 0.00 0.66 -0.75 4.62 4.64 1s1iC1 TRP 232 HB2 0.13 -0.06 -0.22 -0.04 3.23 3.04 1s1iC1 TRP 232 HB3 0.10 0.00 0.06 -0.04 3.23 3.36 1s1iC1 TRP 232 HD1 0.15 0.14 -0.29 -0.04 7.22 7.19 1s1iC1 TRP 232 HE1 -0.16 -0.10 -0.23 -0.04 10.20 9.67 1s1iC1 TRP 232 HE3 0.04 0.05 0.10 -0.04 7.59 7.74 1s1iC1 TRP 232 HZ2 -0.13 -0.06 -0.14 -0.04 7.44 7.07 1s1iC1 TRP 232 HZ3 -0.07 0.41 0.08 -0.04 7.13 7.51 1s1iC1 TRP 232 HH2 -0.15 -0.07 -0.57 -0.04 7.19 6.36 1s1iC1 GLY 233 H 0.09 -0.05 0.18 -0.55 8.43 8.11 1s1iC1 GLY 233 HA2 -0.28 0.52 0.54 -0.51 4.01 4.28 1s1iC1 GLY 233 HA3 -0.02 -0.09 0.38 -0.51 4.01 3.77 1s1iC1 THR 234 H -0.24 0.25 0.27 -0.55 8.28 8.01 1s1iC1 THR 234 HA -0.61 0.15 0.75 -0.75 4.39 3.93 1s1iC1 THR 234 HB 0.42 0.11 -0.29 -0.04 4.32 4.51 1s1iC1 THR 234 HG23 -0.10 -0.02 -0.53 -0.04 1.22 0.52 1s1iC1 LYS 235 H -0.19 0.13 0.09 -0.55 8.42 7.90 1s1iC1 LYS 235 HA -0.01 0.05 0.59 -0.75 4.32 4.20 1s1iC1 LYS 235 HB2 0.03 0.08 0.06 -0.04 1.87 1.99 1s1iC1 LYS 235 HB3 0.07 -0.02 0.07 -0.04 1.79 1.87 1s1iC1 LYS 235 HG2 0.01 0.15 -0.19 -0.04 1.46 1.39 1s1iC1 LYS 235 HG3 0.05 -0.02 -0.03 -0.04 1.46 1.42 1s1iC1 LYS 235 HD2 0.07 0.03 0.07 -0.04 1.69 1.83 1s1iC1 LYS 235 HD3 -0.07 -0.15 0.17 -0.04 1.68 1.59 1s1iC1 LYS 235 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 1s1iC1 LYS 235 HE3 0.06 0.02 0.02 -0.04 2.99 3.06 1s1iC1 LYS 236 H -0.01 0.05 0.18 -0.55 8.42 8.09 1s1iC1 LYS 236 HA -0.02 0.07 0.62 -0.75 4.32 4.24 1s1iC1 LYS 236 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.90 1s1iC1 LYS 236 HB3 -0.02 -0.02 0.10 -0.04 1.79 1.82 1s1iC1 LYS 236 HG2 -0.00 0.00 0.02 -0.04 1.46 1.43 1s1iC1 LYS 236 HG3 -0.01 0.04 0.12 -0.04 1.46 1.57 1s1iC1 LYS 236 HD2 0.01 -0.00 0.06 -0.04 1.69 1.71 1s1iC1 LYS 236 HD3 0.00 0.05 -0.16 -0.04 1.68 1.54 1s1iC1 LYS 236 HE2 -0.00 -0.01 -0.15 -0.04 2.99 2.79 1s1iC1 LYS 236 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1s1iC1 LEU 237 H -0.01 0.11 0.05 -0.55 8.37 7.97 1s1iC1 LEU 237 HA -0.02 0.03 0.08 -0.75 4.35 3.69 1s1iC1 LEU 237 HB2 -0.00 0.31 -0.45 -0.04 1.64 1.46 1s1iC1 LEU 237 HB3 -0.00 -0.18 0.11 -0.04 1.64 1.53 1s1iC1 LEU 237 HG -0.01 0.03 -0.11 -0.04 1.64 1.50 1s1iC1 LEU 237 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1s1iC1 LEU 237 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.74 1s1iC1 PRO 238 HA 0.00 0.06 0.34 -0.51 4.44 4.33 1s1iC1 PRO 238 HB2 0.01 0.05 -0.06 -0.04 2.28 2.24 1s1iC1 PRO 238 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 1s1iC1 PRO 238 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 1s1iC1 PRO 238 HG3 0.01 0.05 0.00 -0.04 2.03 2.05 1s1iC1 PRO 238 HD2 0.01 0.06 0.36 -0.04 3.68 4.06 1s1iC1 PRO 238 HD3 0.01 0.25 -0.40 -0.04 3.65 3.47 1s1iC1 ARG 239 H 0.01 0.18 0.11 -0.55 8.46 8.21 1s1iC1 ARG 239 HA 0.04 -0.07 0.43 -0.75 4.34 3.99 1s1iC1 ARG 239 HB2 0.26 0.03 0.02 -0.04 1.90 2.17 1s1iC1 ARG 239 HB3 0.01 0.04 0.12 -0.04 1.80 1.92 1s1iC1 ARG 239 HG2 0.05 0.03 0.19 -0.04 1.67 1.89 1s1iC1 ARG 239 HG3 0.03 0.04 0.05 -0.04 1.67 1.75 1s1iC1 ARG 239 HD2 0.01 0.04 0.08 -0.04 3.22 3.30 1s1iC1 ARG 239 HD3 0.01 -0.12 0.17 -0.04 3.22 3.24 1s1iC1 LYS 240 H 0.04 -0.56 0.12 -0.55 8.42 7.47 1s1iC1 LYS 240 HA 0.03 0.12 0.44 -0.75 4.32 4.16 1s1iC1 LYS 240 HB2 0.00 -0.24 0.09 -0.04 1.87 1.69 1s1iC1 LYS 240 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 1s1iC1 LYS 240 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.37 1s1iC1 LYS 240 HG3 0.02 0.21 0.17 -0.04 1.46 1.82 1s1iC1 LYS 240 HD2 0.02 -0.31 -1.84 -0.04 1.69 -0.48 1s1iC1 LYS 240 HD3 0.01 0.05 -0.29 -0.04 1.68 1.40 1s1iC1 LYS 240 HE2 0.01 0.00 -0.12 -0.04 2.99 2.84 1s1iC1 LYS 240 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.87 1s1iC1 THR 241 H -0.00 0.41 0.06 -0.55 8.28 8.20 1s1iC1 THR 241 HA -0.02 0.13 0.80 -0.75 4.39 4.55 1s1iC1 THR 241 HB -0.01 0.01 0.08 -0.04 4.32 4.35 1s1iC1 THR 241 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.10 1s1iC1 HIS 242 H -0.05 -0.62 -0.52 -0.55 8.41 6.67 1s1iC1 HIS 242 HA -0.00 0.13 0.30 -0.75 4.63 4.30 1s1iC1 HIS 242 HB2 -0.00 0.09 -0.03 -0.04 3.26 3.28 1s1iC1 HIS 242 HB3 0.00 -0.16 0.09 -0.04 3.20 3.09 1s1iC1 HIS 242 HD2 -0.00 0.06 -0.03 -0.04 6.97 6.95 1s1iC1 HIS 242 HE1 -0.00 0.02 0.01 -0.04 7.75 7.74 1s1iC1 ARG 243 H -0.09 0.05 -0.17 -0.55 8.46 7.70 1s1iC1 ARG 243 HA 0.05 0.03 0.27 -0.75 4.34 3.94 1s1iC1 ARG 243 HB2 0.00 0.01 0.02 -0.04 1.90 1.89 1s1iC1 ARG 243 HB3 -0.01 -0.03 0.08 -0.04 1.80 1.79 1s1iC1 ARG 243 HG2 -0.01 0.06 -0.17 -0.04 1.67 1.51 1s1iC1 ARG 243 HG3 -0.01 0.00 0.00 -0.04 1.67 1.62 1s1iC1 ARG 243 HD2 -0.05 0.13 0.16 -0.04 3.22 3.42 1s1iC1 ARG 243 HD3 -0.04 -0.39 -0.12 -0.04 3.22 2.64 1s1iC1 GLY 244 H -0.02 -0.12 -0.48 -0.55 8.43 7.27 1s1iC1 GLY 244 HA2 -0.00 0.00 0.29 -0.51 4.01 3.79 1s1iC1 GLY 244 HA3 -0.01 -0.01 0.27 -0.51 4.01 3.74 1s1iC1 LEU 245 H -0.00 0.00 0.12 -0.55 8.37 7.94 1s1iC1 LEU 245 HA -0.00 0.09 0.39 -0.75 4.35 4.07 1s1iC1 LEU 245 HB2 -0.00 0.00 0.01 -0.04 1.64 1.61 1s1iC1 LEU 245 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.63 1s1iC1 LEU 245 HG 0.01 -0.01 0.03 -0.04 1.64 1.64 1s1iC1 LEU 245 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 1s1iC1 LEU 245 HD23 0.00 -0.02 0.06 -0.04 0.89 0.90 1s1iC1 ARG 246 H -0.02 0.02 0.16 -0.55 8.46 8.07 1s1iC1 ARG 246 HA -0.01 0.10 0.40 -0.75 4.34 4.08 1s1iC1 ARG 246 HB2 -0.03 -0.03 0.15 -0.04 1.90 1.96 1s1iC1 ARG 246 HB3 -0.04 -0.22 0.10 -0.04 1.80 1.60 1s1iC1 ARG 246 HG2 -0.02 -0.07 0.19 -0.04 1.67 1.73 1s1iC1 ARG 246 HG3 -0.04 -0.04 -0.40 -0.04 1.67 1.15 1s1iC1 ARG 246 HD2 -0.01 -0.06 -0.34 -0.04 3.22 2.77 1s1iC1 ARG 246 HD3 0.00 -0.18 -0.90 -0.04 3.22 2.10 1s1iC1 LYS 247 H -0.01 0.29 0.18 -0.55 8.42 8.33 1s1iC1 LYS 247 HA 0.00 0.08 1.00 -0.75 4.32 4.65 1s1iC1 LYS 247 HB2 -0.02 0.06 -0.00 -0.04 1.87 1.87 1s1iC1 LYS 247 HB3 -0.01 -0.02 -0.08 -0.04 1.79 1.64 1s1iC1 LYS 247 HG2 -0.01 0.04 -0.07 -0.04 1.46 1.38 1s1iC1 LYS 247 HG3 -0.01 -0.07 -0.03 -0.04 1.46 1.31 1s1iC1 LYS 247 HD2 -0.01 -0.12 0.01 -0.04 1.69 1.53 1s1iC1 LYS 247 HD3 -0.01 0.31 0.10 -0.04 1.68 2.03 1s1iC1 LYS 247 HE2 -0.01 -0.03 0.22 -0.04 2.99 3.13 1s1iC1 LYS 247 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1s1iC1 VAL 248 H 0.01 0.07 0.08 -0.55 8.24 7.86 1s1iC1 VAL 248 HA 0.01 0.07 0.40 -0.75 4.13 3.86 1s1iC1 VAL 248 HB -0.03 0.10 0.03 -0.04 2.12 2.17 1s1iC1 VAL 248 HG13 -0.01 0.04 0.03 -0.04 0.97 0.99 1s1iC1 VAL 248 HG23 0.11 -0.03 -0.03 -0.04 0.95 0.97 1s1iC1 ALA 249 H 0.00 0.04 0.14 -0.55 8.40 8.04 1s1iC1 ALA 249 HA -0.02 0.04 0.40 -0.75 4.34 4.00 1s1iC1 ALA 249 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1s1iC1 CYS 250 H -0.04 0.02 0.12 -0.55 8.50 8.04 1s1iC1 CYS 250 HA -0.07 0.06 0.25 -0.75 4.58 4.07 1s1iC1 CYS 250 HB2 -0.10 0.10 -0.02 -0.04 2.97 2.91 1s1iC1 CYS 250 HB3 -0.06 -0.03 0.09 -0.04 2.97 2.93 1s1iC1 ILE 251 H -0.09 0.13 0.13 -0.55 8.25 7.86 1s1iC1 ILE 251 HA -0.07 0.14 0.76 -0.75 4.18 4.25 1s1iC1 ILE 251 HB -0.07 -0.05 0.24 -0.04 1.89 1.97 1s1iC1 ILE 251 HG12 -0.17 0.01 -0.05 -0.04 1.49 1.25 1s1iC1 ILE 251 HG13 -0.13 0.01 -0.03 -0.04 1.21 1.02 1s1iC1 ILE 251 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.81 1s1iC1 ILE 251 HD13 -0.39 0.04 0.11 -0.04 0.88 0.60 1s1iC1 GLY 252 H -0.11 0.19 0.03 -0.55 8.43 7.99 1s1iC1 GLY 252 HA2 -0.28 -0.05 0.35 -0.51 4.01 3.53 1s1iC1 GLY 252 HA3 -0.40 0.04 0.27 -0.51 4.01 3.42 1s1iC1 ALA 253 H -1.07 0.20 0.06 -0.55 8.40 7.04 1s1iC1 ALA 253 HA -0.66 0.26 0.57 -0.75 4.34 3.75 1s1iC1 ALA 253 HB3 -0.23 -0.00 -0.06 -0.04 1.41 1.08 1s1iC1 TRP 254 H -0.31 0.45 0.04 -0.55 7.97 7.61 1s1iC1 TRP 254 HA 0.01 0.03 0.29 -0.75 4.62 4.19 1s1iC1 TRP 254 HB2 0.04 -0.43 0.27 -0.04 3.23 3.06 1s1iC1 TRP 254 HB3 0.02 0.09 0.35 -0.04 3.23 3.64 1s1iC1 TRP 254 HD1 0.01 0.04 0.05 -0.04 7.22 7.27 1s1iC1 TRP 254 HE1 0.01 0.00 -0.01 -0.04 10.20 10.16 1s1iC1 TRP 254 HE3 -0.00 0.03 -0.55 -0.04 7.59 7.02 1s1iC1 TRP 254 HZ2 0.01 -0.04 -0.02 -0.04 7.44 7.34 1s1iC1 TRP 254 HZ3 -0.11 -0.04 0.02 -0.04 7.13 6.96 1s1iC1 TRP 254 HH2 -0.05 -0.08 0.02 -0.04 7.19 7.04 1s1iC1 HIS 255 H 0.58 0.09 0.09 -0.55 8.41 8.62 1s1iC1 HIS 255 HA 0.17 0.06 0.39 -0.75 4.63 4.50 1s1iC1 HIS 255 HB2 0.04 -0.03 0.11 -0.04 3.26 3.34 1s1iC1 HIS 255 HB3 -0.06 0.03 0.12 -0.04 3.20 3.25 1s1iC1 HIS 255 HD2 0.02 -0.01 0.01 -0.04 6.97 6.95 1s1iC1 HIS 255 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.65 1s1iC1 PRO 256 HA 0.06 0.00 0.61 -0.51 4.44 4.61 1s1iC1 PRO 256 HB2 0.46 0.21 0.05 -0.04 2.28 2.96 1s1iC1 PRO 256 HB3 -0.22 -0.03 0.08 -0.04 2.02 1.80 1s1iC1 PRO 256 HG2 -0.26 0.02 0.04 -0.04 2.03 1.78 1s1iC1 PRO 256 HG3 0.05 0.03 0.00 -0.04 2.03 2.06 1s1iC1 PRO 256 HD2 -0.56 0.05 0.12 -0.04 3.68 3.25 1s1iC1 PRO 256 HD3 0.22 0.08 0.00 -0.04 3.65 3.91 1s1iC1 ALA 257 H -0.02 0.04 0.22 -0.55 8.40 8.09 1s1iC1 ALA 257 HA -0.04 0.15 0.42 -0.75 4.34 4.11 1s1iC1 ALA 257 HB3 0.01 -0.03 0.11 -0.04 1.41 1.46 1s1iC1 HIS 258 H -0.06 -0.07 -0.07 -0.55 8.41 7.67 1s1iC1 HIS 258 HA 0.03 0.15 0.41 -0.75 4.63 4.47 1s1iC1 HIS 258 HB2 0.07 0.07 0.01 -0.04 3.26 3.36 1s1iC1 HIS 258 HB3 0.04 -0.03 0.04 -0.04 3.20 3.21 1s1iC1 HIS 258 HD2 0.05 -0.02 0.03 -0.04 6.97 6.98 1s1iC1 HIS 258 HE1 0.03 -0.01 -0.10 -0.04 7.75 7.62 1s1iC1 VAL 259 H 0.25 0.21 0.13 -0.55 8.24 8.28 1s1iC1 VAL 259 HA 0.25 0.19 1.04 -0.75 4.13 4.84 1s1iC1 VAL 259 HB 0.00 0.36 -0.01 -0.04 2.12 2.43 1s1iC1 VAL 259 HG13 0.54 -0.02 0.05 -0.04 0.97 1.50 1s1iC1 VAL 259 HG23 0.30 -0.04 -0.14 -0.04 0.95 1.03 1s1iC1 MET 260 H 0.18 0.17 0.08 -0.55 8.47 8.35 1s1iC1 MET 260 HA -0.27 0.11 0.57 -0.75 4.52 4.18 1s1iC1 MET 260 HB2 -0.01 0.02 0.06 -0.04 2.15 2.18 1s1iC1 MET 260 HB3 -0.06 -0.04 -0.02 -0.04 2.03 1.87 1s1iC1 MET 260 HG2 -0.27 0.02 0.03 -0.04 2.63 2.37 1s1iC1 MET 260 HG3 -0.14 0.01 -0.05 -0.04 2.56 2.34 1s1iC1 MET 260 HE3 -0.09 0.02 -0.24 -0.04 2.10 1.74 1s1iC1 TRP 261 H 0.11 0.03 -0.08 -0.55 7.97 7.48 1s1iC1 TRP 261 HA 0.05 0.02 0.27 -0.75 4.62 4.20 1s1iC1 TRP 261 HB2 -0.08 -0.08 0.00 -0.04 3.23 3.03 1s1iC1 TRP 261 HB3 -0.03 0.04 -0.14 -0.04 3.23 3.06 1s1iC1 TRP 261 HD1 0.00 -0.02 -0.14 -0.04 7.22 7.01 1s1iC1 TRP 261 HE1 -0.01 -0.08 0.02 -0.04 10.20 10.09 1s1iC1 TRP 261 HE3 -0.13 -0.34 0.05 -0.04 7.59 7.13 1s1iC1 TRP 261 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.35 1s1iC1 TRP 261 HZ3 -0.11 0.03 -0.10 -0.04 7.13 6.91 1s1iC1 TRP 261 HH2 -0.02 0.07 -0.05 -0.04 7.19 7.16 1s1iC1 SER 262 H -0.30 0.50 0.18 -0.55 8.46 8.30 1s1iC1 SER 262 HA 0.20 0.05 0.29 -0.75 4.49 4.28 1s1iC1 SER 262 HB2 -0.02 -0.07 0.00 -0.04 3.95 3.82 1s1iC1 SER 262 HB3 0.07 0.27 0.34 -0.04 3.93 4.57 1s1iC1 VAL 263 H 0.93 0.15 -0.30 -0.55 8.24 8.47 1s1iC1 VAL 263 HA -0.17 0.21 1.03 -0.75 4.13 4.45 1s1iC1 VAL 263 HB -0.11 0.01 -0.05 -0.04 2.12 1.93 1s1iC1 VAL 263 HG13 0.07 0.11 -0.29 -0.04 0.97 0.82 1s1iC1 VAL 263 HG23 0.06 -0.04 -0.03 -0.04 0.95 0.90 1s1iC1 ALA 264 H -1.02 0.19 0.01 -0.55 8.40 7.04 1s1iC1 ALA 264 HA -3.51 0.04 0.35 -0.75 4.34 0.47 1s1iC1 ALA 264 HB3 -0.32 0.00 -0.04 -0.04 1.41 1.01 1s1iC1 ARG 265 H -1.09 0.22 0.08 -0.55 8.46 7.11 1s1iC1 ARG 265 HA -0.37 0.18 0.98 -0.75 4.34 4.38 1s1iC1 ARG 265 HB2 -1.72 0.06 -0.06 -0.04 1.90 0.14 1s1iC1 ARG 265 HB3 -0.88 -0.01 -0.03 -0.04 1.80 0.85 1s1iC1 ARG 265 HG2 -0.10 0.39 0.02 -0.04 1.67 1.94 1s1iC1 ARG 265 HG3 -0.26 -0.10 0.16 -0.04 1.67 1.42 1s1iC1 ARG 265 HD2 0.19 -0.01 0.02 -0.04 3.22 3.37 1s1iC1 ARG 265 HD3 0.34 0.00 -0.01 -0.04 3.22 3.52 1s1iC1 ALA 266 H -0.02 0.06 0.14 -0.55 8.40 8.03 1s1iC1 ALA 266 HA 0.14 0.18 0.44 -0.75 4.34 4.33 1s1iC1 ALA 266 HB3 0.04 -0.03 0.06 -0.04 1.41 1.44 1s1iC1 GLY 267 H 0.13 0.47 0.30 -0.55 8.43 8.78 1s1iC1 GLY 267 HA2 0.10 -0.06 0.30 -0.51 4.01 3.84 1s1iC1 GLY 267 HA3 0.12 0.17 0.43 -0.51 4.01 4.22 1s1iC1 GLN 268 H 0.05 0.12 0.08 -0.55 8.47 8.18 1s1iC1 GLN 268 HA 0.08 -0.12 0.14 -0.75 4.36 3.70 1s1iC1 GLN 268 HB2 -0.14 0.07 -0.00 -0.04 2.15 2.04 1s1iC1 GLN 268 HB3 -0.06 -0.15 0.01 -0.04 2.02 1.78 1s1iC1 GLN 268 HG2 -0.52 0.16 -0.52 -0.04 2.40 1.48 1s1iC1 GLN 268 HG3 -0.56 -0.15 -0.61 -0.04 2.39 1.03 1s1iC1 GLN 268 HE21 0.02 0.05 0.07 -0.04 6.97 7.07 1s1iC1 GLN 268 HE22 -0.06 -0.12 -0.05 -0.04 7.69 7.42 1s1iC1 ARG 269 H 0.00 0.27 -0.02 -0.55 8.46 8.16 1s1iC1 ARG 269 HA 0.24 0.17 0.50 -0.75 4.34 4.49 1s1iC1 ARG 269 HB2 -0.08 -0.15 0.21 -0.04 1.90 1.85 1s1iC1 ARG 269 HB3 -0.04 0.04 0.00 -0.04 1.80 1.77 1s1iC1 ARG 269 HG2 -0.33 0.33 -0.24 -0.04 1.67 1.39 1s1iC1 ARG 269 HG3 -0.86 -0.25 -0.02 -0.04 1.67 0.50 1s1iC1 ARG 269 HD2 -0.11 -0.08 -0.15 -0.04 3.22 2.84 1s1iC1 ARG 269 HD3 -0.09 0.12 0.03 -0.04 3.22 3.24 1s1iC1 GLY 270 H -0.08 0.03 0.13 -0.55 8.43 7.96 1s1iC1 GLY 270 HA2 -0.03 0.01 0.27 -0.51 4.01 3.75 1s1iC1 GLY 270 HA3 0.04 0.09 0.22 -0.51 4.01 3.85 1s1iC1 TYR 271 H 0.14 0.02 -0.10 -0.55 8.29 7.80 1s1iC1 TYR 271 HA 0.02 0.13 0.22 -0.75 4.56 4.17 1s1iC1 TYR 271 HB2 -0.01 -0.10 0.01 -0.04 3.06 2.92 1s1iC1 TYR 271 HB3 -0.01 0.01 -0.03 -0.04 2.98 2.91 1s1iC1 TYR 271 HD2 -0.04 0.15 -1.08 -0.04 7.15 6.14 1s1iC1 TYR 271 HE2 -0.09 -0.09 -0.42 -0.04 6.85 6.21 1s1iC1 HIS 272 H 0.00 0.16 -0.02 -0.55 8.41 8.00 1s1iC1 HIS 272 HA -1.09 0.41 0.68 -0.75 4.63 3.88 1s1iC1 HIS 272 HB2 -0.30 -0.37 -0.43 -0.04 3.26 2.12 1s1iC1 HIS 272 HB3 -0.20 -0.11 0.33 -0.04 3.20 3.18 1s1iC1 HIS 272 HD2 -0.45 0.22 -0.04 -0.04 6.97 6.65 1s1iC1 HIS 272 HE1 -0.52 -0.04 -0.04 -0.04 7.75 7.11 1s1iC1 SER 273 H 0.30 0.14 0.02 -0.55 8.46 8.38 1s1iC1 SER 273 HA 0.03 -0.03 0.00 -0.75 4.49 3.73 1s1iC1 SER 273 HB2 0.04 0.05 0.26 -0.04 3.95 4.26 1s1iC1 SER 273 HB3 0.03 -0.06 0.09 -0.04 3.93 3.95 1s1iC1 ARG 274 H 0.00 0.55 0.24 -0.55 8.46 8.70 1s1iC1 ARG 274 HA 0.06 0.16 0.85 -0.75 4.34 4.66 1s1iC1 ARG 274 HB2 0.06 0.02 0.17 -0.04 1.90 2.11 1s1iC1 ARG 274 HB3 0.22 0.05 -0.13 -0.04 1.80 1.91 1s1iC1 ARG 274 HG2 -0.14 0.13 -0.10 -0.04 1.67 1.53 1s1iC1 ARG 274 HG3 -0.50 0.00 -0.04 -0.04 1.67 1.10 1s1iC1 ARG 274 HD2 -0.46 -0.19 0.06 -0.04 3.22 2.58 1s1iC1 ARG 274 HD3 -0.11 0.02 0.37 -0.04 3.22 3.46 1s1iC1 THR 275 H 0.02 0.09 0.19 -0.55 8.28 8.04 1s1iC1 THR 275 HA -0.00 0.26 0.93 -0.75 4.39 4.82 1s1iC1 THR 275 HB -0.02 -0.07 0.04 -0.04 4.32 4.23 1s1iC1 THR 275 HG23 0.01 -0.03 -0.14 -0.04 1.22 1.03 1s1iC1 SER 276 H 0.08 0.44 0.50 -0.55 8.46 8.93 1s1iC1 SER 276 HA -0.02 0.20 0.86 -0.75 4.49 4.78 1s1iC1 SER 276 HB2 0.26 -0.09 0.05 -0.04 3.95 4.13 1s1iC1 SER 276 HB3 -0.25 0.04 0.09 -0.04 3.93 3.76 1s1iC1 ILE 277 H -0.09 0.27 0.13 -0.55 8.25 8.02 1s1iC1 ILE 277 HA 0.02 0.17 1.20 -0.75 4.18 4.82 1s1iC1 ILE 277 HB -0.03 0.06 0.02 -0.04 1.89 1.90 1s1iC1 ILE 277 HG12 0.03 -0.02 -0.12 -0.04 1.49 1.34 1s1iC1 ILE 277 HG13 0.00 -0.03 -0.35 -0.04 1.21 0.80 1s1iC1 ILE 277 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.78 1s1iC1 ILE 277 HD13 0.02 0.02 -0.06 -0.04 0.88 0.82 1s1iC1 ASN 278 H 0.02 0.03 -0.05 -0.55 8.53 7.99 1s1iC1 ASN 278 HA 0.00 -0.03 0.15 -0.75 4.76 4.12 1s1iC1 ASN 278 HB2 -0.05 0.16 -0.22 -0.04 2.88 2.73 1s1iC1 ASN 278 HB3 -0.04 0.01 0.07 -0.04 2.79 2.78 1s1iC1 ASN 278 HD21 -0.02 -0.02 -0.20 -0.04 7.03 6.75 1s1iC1 ASN 278 HD22 -0.03 0.11 -0.24 -0.04 7.74 7.55 1s1iC1 HIS 279 H 0.14 0.58 -0.04 -0.55 8.41 8.54 1s1iC1 HIS 279 HA -0.04 0.14 0.70 -0.75 4.63 4.68 1s1iC1 HIS 279 HB2 -0.02 0.08 0.02 -0.04 3.26 3.30 1s1iC1 HIS 279 HB3 -0.03 0.10 -0.13 -0.04 3.20 3.10 1s1iC1 HIS 279 HD2 -0.01 -0.11 -0.16 -0.04 6.97 6.64 1s1iC1 HIS 279 HE1 0.00 -0.20 0.02 -0.04 7.75 7.52 1s1iC1 LYS 280 H -0.07 0.15 0.07 -0.55 8.42 8.01 1s1iC1 LYS 280 HA -0.10 0.16 0.50 -0.75 4.32 4.13 1s1iC1 LYS 280 HB2 -0.42 -0.07 0.02 -0.04 1.87 1.37 1s1iC1 LYS 280 HB3 -0.47 -0.05 -0.12 -0.04 1.79 1.11 1s1iC1 LYS 280 HG2 -0.12 0.11 -0.12 -0.04 1.46 1.28 1s1iC1 LYS 280 HG3 -0.11 0.05 -0.12 -0.04 1.46 1.23 1s1iC1 LYS 280 HD2 -0.07 0.03 -0.04 -0.04 1.69 1.57 1s1iC1 LYS 280 HD3 -0.12 -0.02 -0.03 -0.04 1.68 1.47 1s1iC1 LYS 280 HE2 -0.58 -0.08 -0.06 -0.04 2.99 2.24 1s1iC1 LYS 280 HE3 -0.11 0.06 -0.02 -0.04 2.99 2.88 1s1iC1 ILE 281 H -0.10 0.35 -0.18 -0.55 8.25 7.77 1s1iC1 ILE 281 HA -0.04 0.21 1.11 -0.75 4.18 4.71 1s1iC1 ILE 281 HB 0.01 0.05 -0.10 -0.04 1.89 1.81 1s1iC1 ILE 281 HG12 0.07 0.13 0.05 -0.04 1.49 1.71 1s1iC1 ILE 281 HG13 0.03 0.03 0.00 -0.04 1.21 1.23 1s1iC1 ILE 281 HG23 0.03 0.02 0.18 -0.04 0.93 1.11 1s1iC1 ILE 281 HD13 0.08 -0.03 -0.03 -0.04 0.88 0.86 1s1iC1 TYR 282 H -0.03 0.12 0.01 -0.55 8.29 7.83 1s1iC1 TYR 282 HA 0.01 -0.01 0.26 -0.75 4.56 4.07 1s1iC1 TYR 282 HB2 -0.00 -0.03 0.06 -0.04 3.06 3.04 1s1iC1 TYR 282 HB3 -0.01 -0.02 -0.04 -0.04 2.98 2.87 1s1iC1 TYR 282 HD2 -0.01 -0.02 -0.00 -0.04 7.15 7.08 1s1iC1 TYR 282 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 1s1iC1 ARG 283 H 0.11 0.23 0.05 -0.55 8.46 8.30 1s1iC1 ARG 283 HA 0.10 0.29 1.23 -0.75 4.34 5.21 1s1iC1 ARG 283 HB2 0.04 -0.12 -0.02 -0.04 1.90 1.75 1s1iC1 ARG 283 HB3 0.04 0.25 0.05 -0.04 1.80 2.10 1s1iC1 ARG 283 HG2 0.06 0.00 -0.24 -0.04 1.67 1.45 1s1iC1 ARG 283 HG3 0.01 -0.07 -0.11 -0.04 1.67 1.46 1s1iC1 ARG 283 HD2 0.00 0.00 -0.05 -0.04 3.22 3.14 1s1iC1 ARG 283 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 1s1iC1 VAL 284 H 0.09 0.34 0.29 -0.55 8.24 8.41 1s1iC1 VAL 284 HA 0.10 0.18 0.63 -0.75 4.13 4.30 1s1iC1 VAL 284 HB 0.13 -0.01 0.02 -0.04 2.12 2.23 1s1iC1 VAL 284 HG13 -0.01 0.02 0.08 -0.04 0.97 1.02 1s1iC1 VAL 284 HG23 0.30 0.01 -0.17 -0.04 0.95 1.05 1s1iC1 GLY 285 H 0.07 0.37 0.23 -0.55 8.43 8.56 1s1iC1 GLY 285 HA2 0.11 0.13 0.49 -0.51 4.01 4.22 1s1iC1 GLY 285 HA3 0.23 0.03 0.30 -0.51 4.01 4.06 1s1iC1 LYS 286 H 0.29 0.31 0.14 -0.55 8.42 8.61 1s1iC1 LYS 286 HA -0.03 0.05 0.43 -0.75 4.32 4.02 1s1iC1 LYS 286 HB2 -0.00 -0.23 0.16 -0.04 1.87 1.75 1s1iC1 LYS 286 HB3 0.02 0.10 -0.21 -0.04 1.79 1.67 1s1iC1 LYS 286 HG2 0.05 0.14 -0.38 -0.04 1.46 1.23 1s1iC1 LYS 286 HG3 0.04 0.06 -0.15 -0.04 1.46 1.37 1s1iC1 LYS 286 HD2 0.07 0.01 -0.17 -0.04 1.69 1.55 1s1iC1 LYS 286 HD3 0.14 -0.22 -0.03 -0.04 1.68 1.53 1s1iC1 LYS 286 HE2 0.08 -0.03 -0.05 -0.04 2.99 2.95 1s1iC1 LYS 286 HE3 0.10 0.01 -0.19 -0.04 2.99 2.87 1s1iC1 GLY 287 H -0.03 -0.23 0.12 -0.55 8.43 7.75 1s1iC1 GLY 287 HA2 0.04 -0.02 0.49 -0.51 4.01 4.01 1s1iC1 GLY 287 HA3 -0.09 0.49 -0.32 -0.51 4.01 3.58 1s1iC1 ASP 288 H -0.01 -0.29 0.13 -0.55 8.40 7.68 1s1iC1 ASP 288 HA 0.00 0.13 0.40 -0.75 4.63 4.41 1s1iC1 ASP 288 HB2 0.00 -0.06 0.00 -0.04 2.71 2.61 1s1iC1 ASP 288 HB3 0.00 0.09 0.00 -0.04 2.70 2.75 1s1iC1 ASP 289 H 0.01 0.08 0.09 -0.55 8.40 8.04 1s1iC1 ASP 289 HA 0.04 0.18 0.46 -0.75 4.63 4.55 1s1iC1 ASP 289 HB2 0.01 -0.08 0.09 -0.04 2.71 2.69 1s1iC1 ASP 289 HB3 0.04 0.02 -0.09 -0.04 2.70 2.63 1s1iC1 GLU 290 H 0.04 0.36 0.12 -0.55 8.60 8.57 1s1iC1 GLU 290 HA 0.02 0.11 0.54 -0.75 4.29 4.20 1s1iC1 GLU 290 HB2 0.03 -0.02 -0.04 -0.04 2.09 2.03 1s1iC1 GLU 290 HB3 0.02 0.00 -0.08 -0.04 1.99 1.90 1s1iC1 GLU 290 HG2 0.02 0.05 -0.63 -0.04 2.34 1.73 1s1iC1 GLU 290 HG3 0.02 -0.05 -0.16 -0.04 2.34 2.11 1s1iC1 ALA 291 H 0.02 0.31 0.09 -0.55 8.40 8.27 1s1iC1 ALA 291 HA 0.03 0.18 0.88 -0.75 4.34 4.68 1s1iC1 ALA 291 HB3 0.03 0.00 -0.07 -0.04 1.41 1.33 1s1iC1 ASN 292 H 0.02 0.15 0.14 -0.55 8.53 8.29 1s1iC1 ASN 292 HA 0.02 0.07 0.49 -0.75 4.76 4.59 1s1iC1 ASN 292 HB2 0.02 -0.03 0.12 -0.04 2.88 2.95 1s1iC1 ASN 292 HB3 0.02 0.00 0.03 -0.04 2.79 2.80 1s1iC1 ASN 292 HD21 0.02 0.03 0.01 -0.04 7.03 7.06 1s1iC1 ASN 292 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 1s1iC1 GLY 293 H 0.02 0.06 -0.07 -0.55 8.43 7.89 1s1iC1 GLY 293 HA2 0.00 0.21 0.82 -0.51 4.01 4.54 1s1iC1 GLY 293 HA3 0.01 0.01 0.25 -0.51 4.01 3.77 1s1iC1 ALA 294 H -0.01 0.08 0.11 -0.55 8.40 8.04 1s1iC1 ALA 294 HA -0.03 0.05 0.33 -0.75 4.34 3.94 1s1iC1 ALA 294 HB3 -0.06 0.01 0.08 -0.04 1.41 1.39 1s1iC1 THR 295 H 0.13 0.22 0.18 -0.55 8.28 8.26 1s1iC1 THR 295 HA 0.04 0.13 0.70 -0.75 4.39 4.50 1s1iC1 THR 295 HB 0.11 0.08 0.01 -0.04 4.32 4.48 1s1iC1 THR 295 HG23 0.04 -0.15 0.14 -0.04 1.22 1.21 1s1iC1 SER 296 H 0.06 0.11 0.14 -0.55 8.46 8.22 1s1iC1 SER 296 HA 0.04 0.04 0.39 -0.75 4.49 4.20 1s1iC1 SER 296 HB2 0.04 -0.00 0.07 -0.04 3.95 4.01 1s1iC1 SER 296 HB3 0.01 0.07 0.11 -0.04 3.93 4.09 1s1iC1 PHE 297 H -0.05 0.12 0.11 -0.55 8.34 7.97 1s1iC1 PHE 297 HA 0.00 0.21 0.90 -0.75 4.62 4.98 1s1iC1 PHE 297 HB2 0.00 0.03 0.08 -0.04 3.15 3.22 1s1iC1 PHE 297 HB3 0.00 -0.24 0.23 -0.04 3.06 3.01 1s1iC1 PHE 297 HD2 0.00 -0.00 -0.00 -0.04 7.28 7.23 1s1iC1 PHE 297 HE2 0.00 -0.04 0.01 -0.04 7.38 7.31 1s1iC1 PHE 297 HZ -0.00 -0.06 -0.05 -0.04 7.32 7.17 1s1iC1 ASP 298 H -0.08 0.14 0.14 -0.55 8.40 8.05 1s1iC1 ASP 298 HA -0.03 0.02 0.33 -0.75 4.63 4.20 1s1iC1 ASP 298 HB2 -0.03 0.19 -0.07 -0.04 2.71 2.76 1s1iC1 ASP 298 HB3 -0.02 0.04 0.19 -0.04 2.70 2.88 1s1iC1 ARG 299 H -0.02 -0.05 -0.17 -0.55 8.46 7.66 1s1iC1 ARG 299 HA -0.00 -0.06 0.30 -0.75 4.34 3.83 1s1iC1 ARG 299 HB2 -0.01 0.08 -0.15 -0.04 1.90 1.78 1s1iC1 ARG 299 HB3 -0.00 0.09 0.14 -0.04 1.80 1.99 1s1iC1 ARG 299 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.63 1s1iC1 ARG 299 HG3 -0.01 0.00 0.04 -0.04 1.67 1.67 1s1iC1 ARG 299 HD2 -0.01 -0.04 -0.15 -0.04 3.22 2.98 1s1iC1 ARG 299 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 1s1iC1 THR 300 H 0.02 -0.05 -0.20 -0.55 8.28 7.49 1s1iC1 THR 300 HA 0.01 0.13 0.35 -0.75 4.39 4.13 1s1iC1 THR 300 HB 0.02 -0.12 0.16 -0.04 4.32 4.34 1s1iC1 THR 300 HG23 0.02 -0.03 -0.18 -0.04 1.22 0.99 1s1iC1 LYS 301 H 0.03 0.07 0.09 -0.55 8.42 8.06 1s1iC1 LYS 301 HA 0.02 0.27 0.93 -0.75 4.32 4.80 1s1iC1 LYS 301 HB2 0.04 -0.09 0.23 -0.04 1.87 2.01 1s1iC1 LYS 301 HB3 0.03 0.00 -0.03 -0.04 1.79 1.74 1s1iC1 LYS 301 HG2 0.03 -0.11 0.06 -0.04 1.46 1.39 1s1iC1 LYS 301 HG3 0.05 0.27 -0.10 -0.04 1.46 1.64 1s1iC1 LYS 301 HD2 0.03 -0.05 -0.00 -0.04 1.69 1.63 1s1iC1 LYS 301 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 1s1iC1 LYS 301 HE2 0.06 0.05 0.02 -0.04 2.99 3.08 1s1iC1 LYS 301 HE3 0.04 0.03 0.01 -0.04 2.99 3.02 1s1iC1 LYS 302 H 0.07 0.15 0.23 -0.55 8.42 8.31 1s1iC1 LYS 302 HA 0.15 0.04 0.29 -0.75 4.32 4.05 1s1iC1 LYS 302 HB2 0.40 0.04 -0.12 -0.04 1.87 2.16 1s1iC1 LYS 302 HB3 0.06 0.08 -0.42 -0.04 1.79 1.47 1s1iC1 LYS 302 HG2 0.37 -0.18 -0.99 -0.04 1.46 0.63 1s1iC1 LYS 302 HG3 0.51 -0.04 -0.36 -0.04 1.46 1.53 1s1iC1 LYS 302 HD2 0.13 0.00 0.07 -0.04 1.69 1.85 1s1iC1 LYS 302 HD3 0.11 -0.19 0.03 -0.04 1.68 1.59 1s1iC1 LYS 302 HE2 0.08 0.08 -0.30 -0.04 2.99 2.81 1s1iC1 LYS 302 HE3 0.10 -0.22 -0.12 -0.04 2.99 2.71 1s1iC1 THR 303 H 0.35 0.15 0.08 -0.55 8.28 8.31 1s1iC1 THR 303 HA 0.05 0.14 0.53 -0.75 4.39 4.36 1s1iC1 THR 303 HB 0.06 0.03 0.09 -0.04 4.32 4.46 1s1iC1 THR 303 HG23 -0.09 0.01 0.02 -0.04 1.22 1.13 1s1iC1 ILE 304 H -0.38 0.12 -0.15 -0.55 8.25 7.29 1s1iC1 ILE 304 HA -0.10 0.31 1.05 -0.75 4.18 4.69 1s1iC1 ILE 304 HB -0.62 -0.02 0.07 -0.04 1.89 1.28 1s1iC1 ILE 304 HG12 -0.14 0.05 -0.22 -0.04 1.49 1.15 1s1iC1 ILE 304 HG13 -0.22 -0.09 -0.34 -0.04 1.21 0.52 1s1iC1 ILE 304 HG23 -0.18 0.01 -0.21 -0.04 0.93 0.51 1s1iC1 ILE 304 HD13 -0.18 -0.01 -0.12 -0.04 0.88 0.53 1s1iC1 THR 305 H 0.02 0.46 -0.09 -0.55 8.28 8.11 1s1iC1 THR 305 HA 0.06 0.15 0.38 -0.75 4.39 4.23 1s1iC1 THR 305 HB 0.12 0.04 0.00 -0.04 4.32 4.43 1s1iC1 THR 305 HG23 0.14 0.02 -0.12 -0.04 1.22 1.22 1s1iC1 PRO 306 HA 0.01 -0.02 0.49 -0.51 4.44 4.41 1s1iC1 PRO 306 HB2 0.35 0.13 -0.06 -0.04 2.28 2.67 1s1iC1 PRO 306 HB3 0.04 0.40 0.16 -0.04 2.02 2.57 1s1iC1 PRO 306 HG2 -0.83 0.00 -0.05 -0.04 2.03 1.10 1s1iC1 PRO 306 HG3 -0.24 0.04 0.01 -0.04 2.03 1.80 1s1iC1 PRO 306 HD2 -0.04 0.12 0.02 -0.04 3.68 3.74 1s1iC1 PRO 306 HD3 -0.13 0.13 -0.14 -0.04 3.65 3.47 1s1iC1 MET 307 H 0.01 0.04 -0.05 -0.55 8.47 7.93 1s1iC1 MET 307 HA 0.04 0.09 0.53 -0.75 4.52 4.43 1s1iC1 MET 307 HB2 -0.01 -0.04 0.03 -0.04 2.15 2.08 1s1iC1 MET 307 HB3 0.01 0.00 0.04 -0.04 2.03 2.04 1s1iC1 MET 307 HG2 -0.00 0.02 0.03 -0.04 2.63 2.63 1s1iC1 MET 307 HG3 0.01 0.02 0.05 -0.04 2.56 2.60 1s1iC1 MET 307 HE3 -0.03 0.02 -0.05 -0.04 2.10 2.00 1s1iC1 GLY 308 H 0.05 0.15 0.17 -0.55 8.43 8.24 1s1iC1 GLY 308 HA2 0.08 -0.00 0.36 -0.51 4.01 3.94 1s1iC1 GLY 308 HA3 0.08 0.08 0.71 -0.51 4.01 4.37 1s1iC1 GLY 309 H 0.09 0.21 -0.31 -0.55 8.43 7.86 1s1iC1 GLY 309 HA2 0.10 -0.09 0.31 -0.51 4.01 3.81 1s1iC1 GLY 309 HA3 0.03 0.09 0.41 -0.51 4.01 4.03 1s1iC1 PHE 310 H 0.12 0.09 -0.01 -0.55 8.34 7.99 1s1iC1 PHE 310 HA 0.01 0.38 1.46 -0.75 4.62 5.72 1s1iC1 PHE 310 HB2 0.03 -0.00 -0.10 -0.04 3.15 3.04 1s1iC1 PHE 310 HB3 0.04 -0.04 0.05 -0.04 3.06 3.07 1s1iC1 PHE 310 HD2 0.01 0.05 0.00 -0.04 7.28 7.30 1s1iC1 PHE 310 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 1s1iC1 PHE 310 HZ 0.01 0.04 0.00 -0.04 7.32 7.33 1s1iC1 VAL 311 H -1.77 0.08 0.04 -0.55 8.24 6.04 1s1iC1 VAL 311 HA -0.42 0.02 0.27 -0.75 4.13 3.25 1s1iC1 VAL 311 HB -0.18 0.24 0.01 -0.04 2.12 2.14 1s1iC1 VAL 311 HG13 -0.20 -0.15 0.16 -0.04 0.97 0.74 1s1iC1 VAL 311 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.88 1s1iC1 HIS 312 H -0.40 0.06 0.17 -0.55 8.41 7.70 1s1iC1 HIS 312 HA -0.31 0.05 0.47 -0.75 4.63 4.08 1s1iC1 HIS 312 HB2 -0.91 -0.03 0.16 -0.04 3.26 2.45 1s1iC1 HIS 312 HB3 -0.34 0.05 -0.03 -0.04 3.20 2.84 1s1iC1 HIS 312 HD2 -0.19 -0.07 -0.06 -0.04 6.97 6.61 1s1iC1 HIS 312 HE1 -0.02 0.00 0.01 -0.04 7.75 7.70 1s1iC1 TYR 313 H -1.94 0.07 0.05 -0.55 8.29 5.92 1s1iC1 TYR 313 HA 0.03 0.12 0.93 -0.75 4.56 4.89 1s1iC1 TYR 313 HB2 0.04 0.11 0.08 -0.04 3.06 3.25 1s1iC1 TYR 313 HB3 0.04 0.04 0.03 -0.04 2.98 3.05 1s1iC1 TYR 313 HD2 0.06 0.07 0.06 -0.04 7.15 7.29 1s1iC1 TYR 313 HE2 0.06 -0.06 0.02 -0.04 6.85 6.83 1s1iC1 GLY 314 H 0.07 0.07 0.16 -0.55 8.43 8.18 1s1iC1 GLY 314 HA2 0.07 -0.32 0.14 -0.51 4.01 3.38 1s1iC1 GLY 314 HA3 0.04 -0.06 0.40 -0.51 4.01 3.88 1s1iC1 GLU 315 H 0.07 0.00 0.16 -0.55 8.60 8.29 1s1iC1 GLU 315 HA 0.10 -0.02 0.35 -0.75 4.29 3.96 1s1iC1 GLU 315 HB2 0.04 0.08 -0.10 -0.04 2.09 2.08 1s1iC1 GLU 315 HB3 0.05 -0.01 0.09 -0.04 1.99 2.08 1s1iC1 GLU 315 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 1s1iC1 GLU 315 HG3 0.04 -0.12 0.01 -0.04 2.34 2.23 1s1iC1 ILE 316 H 0.12 0.16 0.16 -0.55 8.25 8.14 1s1iC1 ILE 316 HA -0.01 0.30 1.02 -0.75 4.18 4.73 1s1iC1 ILE 316 HB 0.36 -0.00 -0.01 -0.04 1.89 2.19 1s1iC1 ILE 316 HG12 0.09 0.10 -0.01 -0.04 1.49 1.64 1s1iC1 ILE 316 HG13 0.17 -0.09 -0.23 -0.04 1.21 1.03 1s1iC1 ILE 316 HG23 -0.63 -0.01 -0.04 -0.04 0.93 0.21 1s1iC1 ILE 316 HD13 0.43 0.05 -0.05 -0.04 0.88 1.27 1s1iC1 LYS 317 H -0.16 0.10 0.16 -0.55 8.42 7.96 1s1iC1 LYS 317 HA -0.04 0.01 0.77 -0.75 4.32 4.30 1s1iC1 LYS 317 HB2 -0.01 0.03 -0.27 -0.04 1.87 1.58 1s1iC1 LYS 317 HB3 -0.04 0.04 -0.10 -0.04 1.79 1.65 1s1iC1 LYS 317 HG2 -0.01 0.05 0.11 -0.04 1.46 1.57 1s1iC1 LYS 317 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.41 1s1iC1 LYS 317 HD2 -0.03 0.01 -0.11 -0.04 1.69 1.51 1s1iC1 LYS 317 HD3 -0.04 -0.09 -0.02 -0.04 1.68 1.49 1s1iC1 LYS 317 HE2 -0.01 0.05 -0.06 -0.04 2.99 2.93 1s1iC1 LYS 317 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.94 1s1iC1 ASN 318 H -0.35 0.09 0.06 -0.55 8.53 7.78 1s1iC1 ASN 318 HA -0.15 0.12 0.98 -0.75 4.76 4.97 1s1iC1 ASN 318 HB2 -0.11 -0.17 0.15 -0.04 2.88 2.71 1s1iC1 ASN 318 HB3 -0.09 0.04 -0.13 -0.04 2.79 2.56 1s1iC1 ASN 318 HD21 -0.09 0.06 -0.06 -0.04 7.03 6.90 1s1iC1 ASN 318 HD22 -0.08 0.02 -0.02 -0.04 7.74 7.62 1s1iC1 ASP 319 H -0.12 0.11 0.04 -0.55 8.40 7.88 1s1iC1 ASP 319 HA -0.08 -0.03 0.30 -0.75 4.63 4.06 1s1iC1 ASP 319 HB2 -0.04 0.17 0.35 -0.04 2.71 3.14 1s1iC1 ASP 319 HB3 -0.06 -0.09 0.18 -0.04 2.70 2.69 1s1iC1 PHE 320 H 0.10 0.00 -0.08 -0.55 8.34 7.82 1s1iC1 PHE 320 HA 0.01 0.26 1.14 -0.75 4.62 5.27 1s1iC1 PHE 320 HB2 0.01 -0.19 -0.21 -0.04 3.15 2.72 1s1iC1 PHE 320 HB3 0.01 -0.04 0.01 -0.04 3.06 3.00 1s1iC1 PHE 320 HD2 0.00 -0.09 -0.04 -0.04 7.28 7.11 1s1iC1 PHE 320 HE2 0.01 -0.10 0.03 -0.04 7.38 7.28 1s1iC1 PHE 320 HZ 0.01 -0.05 -0.31 -0.04 7.32 6.93 1s1iC1 ILE 321 H 0.24 0.53 0.26 -0.55 8.25 8.73 1s1iC1 ILE 321 HA 0.11 0.06 0.26 -0.75 4.18 3.86 1s1iC1 ILE 321 HB 0.10 -0.03 -0.03 -0.04 1.89 1.88 1s1iC1 ILE 321 HG12 0.09 0.06 -0.51 -0.04 1.49 1.09 1s1iC1 ILE 321 HG13 0.09 -0.02 -0.08 -0.04 1.21 1.17 1s1iC1 ILE 321 HG23 0.07 0.03 -0.17 -0.04 0.93 0.82 1s1iC1 ILE 321 HD13 0.07 -0.03 0.22 -0.04 0.88 1.10 1s1iC1 MET 322 H 0.06 0.40 0.03 -0.55 8.47 8.42 1s1iC1 MET 322 HA 0.01 0.29 0.82 -0.75 4.52 4.89 1s1iC1 MET 322 HB2 -0.02 0.05 -0.08 -0.04 2.15 2.05 1s1iC1 MET 322 HB3 0.07 -0.27 0.13 -0.04 2.03 1.92 1s1iC1 MET 322 HG2 0.06 -0.19 -0.16 -0.04 2.63 2.31 1s1iC1 MET 322 HG3 -0.03 0.28 -0.10 -0.04 2.56 2.67 1s1iC1 MET 322 HE3 -0.07 0.03 -0.11 -0.04 2.10 1.90 1s1iC1 VAL 323 H 0.03 0.39 -0.15 -0.55 8.24 7.96 1s1iC1 VAL 323 HA 0.02 0.22 1.27 -0.75 4.13 4.88 1s1iC1 VAL 323 HB -0.02 0.00 -0.13 -0.04 2.12 1.93 1s1iC1 VAL 323 HG13 -0.01 0.01 0.04 -0.04 0.97 0.97 1s1iC1 VAL 323 HG23 -0.01 0.11 -0.18 -0.04 0.95 0.82 1s1iC1 LYS 324 H 0.01 0.03 -0.00 -0.55 8.42 7.90 1s1iC1 LYS 324 HA 0.12 -0.06 -0.02 -0.75 4.32 3.61 1s1iC1 LYS 324 HB2 0.30 0.01 0.06 -0.04 1.87 2.19 1s1iC1 LYS 324 HB3 0.51 -0.10 0.05 -0.04 1.79 2.20 1s1iC1 LYS 324 HG2 0.05 0.10 -0.33 -0.04 1.46 1.24 1s1iC1 LYS 324 HG3 0.25 -0.02 -0.06 -0.04 1.46 1.59 1s1iC1 LYS 324 HD2 -0.32 0.01 -0.01 -0.04 1.69 1.33 1s1iC1 LYS 324 HD3 -0.70 -0.08 -0.08 -0.04 1.68 0.78 1s1iC1 LYS 324 HE2 -0.08 0.36 0.19 -0.04 2.99 3.42 1s1iC1 LYS 324 HE3 0.01 -0.06 -0.13 -0.04 2.99 2.76 1s1iC1 GLY 325 H 0.08 0.27 0.17 -0.55 8.43 8.40 1s1iC1 GLY 325 HA2 0.03 -0.04 0.40 -0.51 4.01 3.89 1s1iC1 GLY 325 HA3 0.03 0.03 0.35 -0.51 4.01 3.91 1s1iC1 CYS 326 H 0.05 -0.07 -0.02 -0.55 8.50 7.90 1s1iC1 CYS 326 HA 0.11 0.32 0.08 -0.75 4.58 4.33 1s1iC1 CYS 326 HB2 0.06 0.06 0.01 -0.04 2.97 3.06 1s1iC1 CYS 326 HB3 0.04 -0.42 0.11 -0.04 2.97 2.66 1s1iC1 ILE 327 H 0.23 0.14 0.17 -0.55 8.25 8.24 1s1iC1 ILE 327 HA 0.05 0.24 1.03 -0.75 4.18 4.75 1s1iC1 ILE 327 HB 0.22 -0.01 -0.22 -0.04 1.89 1.84 1s1iC1 ILE 327 HG12 0.17 0.10 0.04 -0.04 1.49 1.76 1s1iC1 ILE 327 HG13 -0.02 -0.05 -0.04 -0.04 1.21 1.06 1s1iC1 ILE 327 HG23 0.01 -0.09 -0.19 -0.04 0.93 0.62 1s1iC1 ILE 327 HD13 -0.05 0.02 0.00 -0.04 0.88 0.81 1s1iC1 PRO 328 HA 0.13 -0.08 0.34 -0.51 4.44 4.32 1s1iC1 PRO 328 HB2 0.18 0.05 -0.16 -0.04 2.28 2.32 1s1iC1 PRO 328 HB3 0.12 0.01 -0.00 -0.04 2.02 2.11 1s1iC1 PRO 328 HG2 0.17 0.06 -0.42 -0.04 2.03 1.80 1s1iC1 PRO 328 HG3 0.16 -0.03 -0.15 -0.04 2.03 1.96 1s1iC1 PRO 328 HD2 0.07 0.29 0.52 -0.04 3.68 4.52 1s1iC1 PRO 328 HD3 0.07 0.03 -0.43 -0.04 3.65 3.28 1s1iC1 GLY 329 H 0.02 0.21 -0.37 -0.55 8.43 7.74 1s1iC1 GLY 329 HA2 -0.07 0.04 0.17 -0.51 4.01 3.63 1s1iC1 GLY 329 HA3 -0.02 0.16 0.57 -0.51 4.01 4.20 1s1iC1 ASN 330 H 0.00 0.25 0.06 -0.55 8.53 8.30 1s1iC1 ASN 330 HA -0.01 0.03 0.11 -0.75 4.76 4.14 1s1iC1 ASN 330 HB2 0.01 -0.11 0.11 -0.04 2.88 2.85 1s1iC1 ASN 330 HB3 -0.06 0.16 0.10 -0.04 2.79 2.94 1s1iC1 ASN 330 HD21 -1.17 -0.09 -0.34 -0.04 7.03 5.39 1s1iC1 ASN 330 HD22 -0.32 -0.02 -0.25 -0.04 7.74 7.11 1s1iC1 ARG 331 H 0.12 0.27 0.00 -0.55 8.46 8.31 1s1iC1 ARG 331 HA 0.13 0.18 0.56 -0.75 4.34 4.46 1s1iC1 ARG 331 HB2 0.07 0.04 -0.02 -0.04 1.90 1.94 1s1iC1 ARG 331 HB3 0.08 -0.39 0.24 -0.04 1.80 1.68 1s1iC1 ARG 331 HG2 0.06 0.14 0.17 -0.04 1.67 2.00 1s1iC1 ARG 331 HG3 0.04 -0.12 -0.42 -0.04 1.67 1.13 1s1iC1 ARG 331 HD2 0.03 0.04 0.01 -0.04 3.22 3.25 1s1iC1 ARG 331 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.17 1s1iC1 LYS 332 H 0.10 0.08 0.07 -0.55 8.42 8.12 1s1iC1 LYS 332 HA 0.12 -0.01 0.19 -0.75 4.32 3.86 1s1iC1 LYS 332 HB2 0.55 0.04 0.02 -0.04 1.87 2.44 1s1iC1 LYS 332 HB3 0.19 -0.05 0.11 -0.04 1.79 2.00 1s1iC1 LYS 332 HG2 0.08 0.13 -0.11 -0.04 1.46 1.52 1s1iC1 LYS 332 HG3 0.16 -0.01 -0.01 -0.04 1.46 1.55 1s1iC1 LYS 332 HD2 0.05 0.03 -0.02 -0.04 1.69 1.71 1s1iC1 LYS 332 HD3 0.08 -0.05 0.06 -0.04 1.68 1.72 1s1iC1 LYS 332 HE2 0.09 -0.35 -1.02 -0.04 2.99 1.67 1s1iC1 LYS 332 HE3 0.05 0.15 -0.16 -0.04 2.99 2.99 1s1iC1 ARG 333 H -0.13 0.24 0.01 -0.55 8.46 8.03 1s1iC1 ARG 333 HA -0.20 0.32 0.39 -0.75 4.34 4.09 1s1iC1 ARG 333 HB2 -0.40 0.07 0.24 -0.04 1.90 1.77 1s1iC1 ARG 333 HB3 -1.12 0.01 0.14 -0.04 1.80 0.78 1s1iC1 ARG 333 HG2 -1.49 -0.12 -0.15 -0.04 1.67 -0.13 1s1iC1 ARG 333 HG3 -0.29 -0.02 -1.56 -0.04 1.67 -0.24 1s1iC1 ARG 333 HD2 -0.14 0.05 0.10 -0.04 3.22 3.19 1s1iC1 ARG 333 HD3 -0.18 -0.04 0.00 -0.04 3.22 2.96 1s1iC1 ILE 334 H 0.29 0.05 -0.26 -0.55 8.25 7.77 1s1iC1 ILE 334 HA 0.09 0.17 0.79 -0.75 4.18 4.48 1s1iC1 ILE 334 HB 0.09 0.02 -0.02 -0.04 1.89 1.95 1s1iC1 ILE 334 HG12 0.00 -0.47 0.21 -0.04 1.49 1.19 1s1iC1 ILE 334 HG13 0.02 0.06 0.13 -0.04 1.21 1.38 1s1iC1 ILE 334 HG23 0.18 0.12 -0.04 -0.04 0.93 1.15 1s1iC1 ILE 334 HD13 -0.00 -0.00 0.03 -0.04 0.88 0.86 1s1iC1 VAL 335 H -0.00 0.20 0.08 -0.55 8.24 7.97 1s1iC1 VAL 335 HA 0.23 0.11 0.39 -0.75 4.13 4.10 1s1iC1 VAL 335 HB 0.01 0.08 -0.05 -0.04 2.12 2.12 1s1iC1 VAL 335 HG13 0.12 -0.02 -0.17 -0.04 0.97 0.86 1s1iC1 VAL 335 HG23 0.20 -0.03 0.15 -0.04 0.95 1.23 1s1iC1 THR 336 H -1.39 0.10 -0.03 -0.55 8.28 6.42 1s1iC1 THR 336 HA -0.44 0.26 0.81 -0.75 4.39 4.27 1s1iC1 THR 336 HB -0.41 -0.05 0.01 -0.04 4.32 3.83 1s1iC1 THR 336 HG23 -0.17 0.09 -0.02 -0.04 1.22 1.07 1s1iC1 LEU 337 H -0.15 0.43 0.33 -0.55 8.37 8.44 1s1iC1 LEU 337 HA -0.08 0.15 0.85 -0.75 4.35 4.51 1s1iC1 LEU 337 HB2 -0.07 -0.10 0.04 -0.04 1.64 1.47 1s1iC1 LEU 337 HB3 -0.05 0.07 -0.01 -0.04 1.64 1.61 1s1iC1 LEU 337 HG -0.08 -0.05 -0.12 -0.04 1.64 1.35 1s1iC1 LEU 337 HD13 -0.04 0.00 -0.10 -0.04 0.93 0.75 1s1iC1 LEU 337 HD23 -0.07 0.06 -0.10 -0.04 0.89 0.73 1s1iC1 ARG 338 H -0.00 0.07 -0.19 -0.55 8.46 7.78 1s1iC1 ARG 338 HA -0.01 0.18 0.76 -0.75 4.34 4.51 1s1iC1 ARG 338 HB2 0.11 -0.18 0.21 -0.04 1.90 2.01 1s1iC1 ARG 338 HB3 0.07 0.07 0.23 -0.04 1.80 2.13 1s1iC1 ARG 338 HG2 0.04 -0.05 0.02 -0.04 1.67 1.64 1s1iC1 ARG 338 HG3 0.06 -0.11 0.07 -0.04 1.67 1.65 1s1iC1 ARG 338 HD2 0.13 -0.14 0.01 -0.04 3.22 3.17 1s1iC1 ARG 338 HD3 0.21 0.17 0.14 -0.04 3.22 3.69 1s1iC1 LYS 339 H 0.03 0.25 0.22 -0.55 8.42 8.37 1s1iC1 LYS 339 HA 0.03 0.14 0.55 -0.75 4.32 4.29 1s1iC1 LYS 339 HB2 0.02 -0.16 0.12 -0.04 1.87 1.81 1s1iC1 LYS 339 HB3 0.01 -0.16 0.31 -0.04 1.79 1.90 1s1iC1 LYS 339 HG2 -0.03 0.07 -0.61 -0.04 1.46 0.84 1s1iC1 LYS 339 HG3 -0.05 -0.10 -0.11 -0.04 1.46 1.16 1s1iC1 LYS 339 HD2 -0.05 0.09 0.12 -0.04 1.69 1.81 1s1iC1 LYS 339 HD3 -0.13 -0.07 -0.07 -0.04 1.68 1.37 1s1iC1 LYS 339 HE2 -0.44 0.06 0.06 -0.04 2.99 2.63 1s1iC1 LYS 339 HE3 -0.20 -0.05 0.05 -0.04 2.99 2.74 1s1iC1 SER 340 H 0.05 0.16 0.24 -0.55 8.46 8.36 1s1iC1 SER 340 HA 0.04 0.27 0.84 -0.75 4.49 4.88 1s1iC1 SER 340 HB2 0.08 -0.07 -0.02 -0.04 3.95 3.91 1s1iC1 SER 340 HB3 0.04 0.04 0.08 -0.04 3.93 4.05 1s1iC1 LEU 341 H 0.03 0.35 0.15 -0.55 8.37 8.35 1s1iC1 LEU 341 HA 0.06 -0.08 0.57 -0.75 4.35 4.14 1s1iC1 LEU 341 HB2 0.01 -0.20 -0.10 -0.04 1.64 1.31 1s1iC1 LEU 341 HB3 0.01 0.04 -0.54 -0.04 1.64 1.12 1s1iC1 LEU 341 HG -0.01 0.05 0.04 -0.04 1.64 1.68 1s1iC1 LEU 341 HD13 -0.02 -0.05 0.03 -0.04 0.93 0.85 1s1iC1 LEU 341 HD23 -0.00 0.09 0.18 -0.04 0.89 1.11 1s1iC1 TYR 342 H 0.16 0.14 0.18 -0.55 8.29 8.22 1s1iC1 TYR 342 HA 0.00 0.11 0.38 -0.75 4.56 4.30 1s1iC1 TYR 342 HB2 -0.01 0.03 -0.00 -0.04 3.06 3.04 1s1iC1 TYR 342 HB3 -0.01 -0.08 0.07 -0.04 2.98 2.93 1s1iC1 TYR 342 HD2 0.01 -0.07 -0.08 -0.04 7.15 6.96 1s1iC1 TYR 342 HE2 0.02 -0.07 0.01 -0.04 6.85 6.77 1s1iC1 THR 343 H 0.08 -0.06 -0.02 -0.55 8.28 7.74 1s1iC1 THR 343 HA -0.12 0.11 0.32 -0.75 4.39 3.94 1s1iC1 THR 343 HB 0.00 -0.17 0.06 -0.04 4.32 4.17 1s1iC1 THR 343 HG23 -0.02 0.10 -0.12 -0.04 1.22 1.14 1s1iC1 ASN 344 H -0.02 -0.18 -0.22 -0.55 8.53 7.57 1s1iC1 ASN 344 HA -0.03 -0.11 0.23 -0.75 4.76 4.10 1s1iC1 ASN 344 HB2 -0.05 0.05 -0.15 -0.04 2.88 2.69 1s1iC1 ASN 344 HB3 -0.06 0.19 0.04 -0.04 2.79 2.92 1s1iC1 ASN 344 HD21 -0.03 0.07 -0.21 -0.04 7.03 6.83 1s1iC1 ASN 344 HD22 -0.04 -0.02 -0.11 -0.04 7.74 7.53 1s1iC1 THR 345 H -0.03 0.14 -0.04 -0.55 8.28 7.81 1s1iC1 THR 345 HA -0.03 0.21 0.70 -0.75 4.39 4.52 1s1iC1 THR 345 HB -0.02 -0.21 0.18 -0.04 4.32 4.22 1s1iC1 THR 345 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.09 1s1iC1 SER 346 H -0.02 0.06 0.13 -0.55 8.46 8.07 1s1iC1 SER 346 HA -0.01 0.08 0.46 -0.75 4.49 4.26 1s1iC1 SER 346 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.98 1s1iC1 SER 346 HB3 -0.02 0.00 0.06 -0.04 3.93 3.93 1s1iC1 ARG 347 H -0.01 0.06 0.18 -0.55 8.46 8.13 1s1iC1 ARG 347 HA -0.02 0.10 0.50 -0.75 4.34 4.16 1s1iC1 ARG 347 HB2 -0.01 0.00 0.09 -0.04 1.90 1.95 1s1iC1 ARG 347 HB3 -0.01 0.03 0.15 -0.04 1.80 1.93 1s1iC1 ARG 347 HG2 -0.02 0.03 0.06 -0.04 1.67 1.70 1s1iC1 ARG 347 HG3 -0.01 -0.04 0.09 -0.04 1.67 1.66 1s1iC1 ARG 347 HD2 -0.01 -0.00 0.04 -0.04 3.22 3.22 1s1iC1 ARG 347 HD3 -0.01 0.02 0.05 -0.04 3.22 3.23 1s1iC1 LYS 348 H -0.02 0.07 0.16 -0.55 8.42 8.08 1s1iC1 LYS 348 HA -0.02 0.08 0.42 -0.75 4.32 4.04 1s1iC1 LYS 348 HB2 -0.03 0.04 -0.05 -0.04 1.87 1.79 1s1iC1 LYS 348 HB3 -0.03 -0.05 0.09 -0.04 1.79 1.76 1s1iC1 LYS 348 HG2 -0.02 0.12 -0.11 -0.04 1.46 1.41 1s1iC1 LYS 348 HG3 -0.03 0.00 -0.02 -0.04 1.46 1.37 1s1iC1 LYS 348 HD2 -0.03 0.02 0.09 -0.04 1.69 1.73 1s1iC1 LYS 348 HD3 -0.02 -0.15 0.20 -0.04 1.68 1.66 1s1iC1 LYS 348 HE2 -0.02 0.00 0.03 -0.04 2.99 2.96 1s1iC1 LYS 348 HE3 -0.02 0.02 0.02 -0.04 2.99 2.96 1s1iC1 ALA 349 H -0.01 0.18 0.04 -0.55 8.40 8.06 1s1iC1 ALA 349 HA 0.01 0.13 0.63 -0.75 4.34 4.36 1s1iC1 ALA 349 HB3 0.03 -0.01 0.18 -0.04 1.41 1.56 1s1iC1 LEU 350 H 0.03 0.10 0.08 -0.55 8.37 8.03 1s1iC1 LEU 350 HA -0.00 0.38 1.20 -0.75 4.35 5.17 1s1iC1 LEU 350 HB2 0.02 0.28 0.09 -0.04 1.64 1.98 1s1iC1 LEU 350 HB3 0.01 -0.19 0.15 -0.04 1.64 1.57 1s1iC1 LEU 350 HG 0.02 0.02 -0.02 -0.04 1.64 1.61 1s1iC1 LEU 350 HD13 0.01 0.06 -0.08 -0.04 0.93 0.87 1s1iC1 LEU 350 HD23 0.02 -0.08 -0.15 -0.04 0.89 0.65 1s1iC1 GLU 351 H -0.00 0.12 0.16 -0.55 8.60 8.33 1s1iC1 GLU 351 HA -0.04 0.10 0.30 -0.75 4.29 3.90 1s1iC1 GLU 351 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 1s1iC1 GLU 351 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 1s1iC1 GLU 351 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1s1iC1 GLU 351 HG3 -0.04 0.05 0.09 -0.04 2.34 2.40 1s1iC1 GLU 352 H 0.02 0.09 -0.26 -0.55 8.60 7.91 1s1iC1 GLU 352 HA 0.05 0.22 0.86 -0.75 4.29 4.67 1s1iC1 GLU 352 HB2 0.03 -0.06 -0.08 -0.04 2.09 1.94 1s1iC1 GLU 352 HB3 0.04 0.15 0.12 -0.04 1.99 2.26 1s1iC1 GLU 352 HG2 0.06 0.04 0.02 -0.04 2.34 2.43 1s1iC1 GLU 352 HG3 0.04 -0.10 -0.40 -0.04 2.34 1.84 1s1iC1 VAL 353 H 0.05 0.24 0.20 -0.55 8.24 8.18 1s1iC1 VAL 353 HA 0.02 0.17 0.82 -0.75 4.13 4.39 1s1iC1 VAL 353 HB 0.14 0.06 0.09 -0.04 2.12 2.37 1s1iC1 VAL 353 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 1s1iC1 VAL 353 HG23 -0.12 -0.08 0.14 -0.04 0.95 0.85 1s1iC1 SER 354 H -0.05 0.13 0.13 -0.55 8.46 8.12 1s1iC1 SER 354 HA -0.01 0.18 0.38 -0.75 4.49 4.28 1s1iC1 SER 354 HB2 -0.06 0.11 0.08 -0.04 3.95 4.03 1s1iC1 SER 354 HB3 -0.08 -0.37 0.17 -0.04 3.93 3.60 1s1iC1 LEU 355 H -0.08 -0.06 0.01 -0.55 8.37 7.69 1s1iC1 LEU 355 HA -0.06 0.08 0.41 -0.75 4.35 4.02 1s1iC1 LEU 355 HB2 -0.01 0.00 0.01 -0.04 1.64 1.60 1s1iC1 LEU 355 HB3 -0.03 -0.09 -0.05 -0.04 1.64 1.43 1s1iC1 LEU 355 HG 0.01 -0.06 -0.06 -0.04 1.64 1.48 1s1iC1 LEU 355 HD13 0.01 0.02 -0.54 -0.04 0.93 0.39 1s1iC1 LEU 355 HD23 0.02 0.01 0.08 -0.04 0.89 0.96 1s1iC1 LYS 356 H -0.07 -0.01 -0.04 -0.55 8.42 7.75 1s1iC1 LYS 356 HA 0.08 0.13 0.30 -0.75 4.32 4.08 1s1iC1 LYS 356 HB2 -0.13 -0.06 -0.03 -0.04 1.87 1.60 1s1iC1 LYS 356 HB3 -0.28 -0.08 -0.02 -0.04 1.79 1.36 1s1iC1 LYS 356 HG2 -0.49 -0.05 -0.08 -0.04 1.46 0.80 1s1iC1 LYS 356 HG3 -0.07 0.03 -0.25 -0.04 1.46 1.13 1s1iC1 LYS 356 HD2 0.23 0.00 -0.01 -0.04 1.69 1.87 1s1iC1 LYS 356 HD3 0.13 0.07 0.05 -0.04 1.68 1.90 1s1iC1 LYS 356 HE2 -0.05 -0.04 -0.04 -0.04 2.99 2.82 1s1iC1 LYS 356 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1s1iC1 TRP 357 H 0.09 0.23 0.09 -0.55 7.97 7.83 1s1iC1 TRP 357 HA -0.04 0.34 1.12 -0.75 4.62 5.29 1s1iC1 TRP 357 HB2 -0.04 -0.15 -0.03 -0.04 3.23 2.97 1s1iC1 TRP 357 HB3 -0.04 0.09 -0.05 -0.04 3.23 3.18 1s1iC1 TRP 357 HD1 -0.03 0.59 -0.56 -0.04 7.22 7.18 1s1iC1 TRP 357 HE1 -0.02 0.01 -0.05 -0.04 10.20 10.10 1s1iC1 TRP 357 HE3 -0.03 -0.02 -0.10 -0.04 7.59 7.40 1s1iC1 TRP 357 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.36 1s1iC1 TRP 357 HZ3 -0.02 0.00 -0.05 -0.04 7.13 7.02 1s1iC1 TRP 357 HH2 -0.01 0.00 -0.03 -0.04 7.19 7.11 1s1iC1 ILE 358 H 0.08 0.32 0.19 -0.55 8.25 8.29 1s1iC1 ILE 358 HA 0.03 0.14 1.06 -0.75 4.18 4.66 1s1iC1 ILE 358 HB -0.02 -0.00 -0.07 -0.04 1.89 1.76 1s1iC1 ILE 358 HG12 -0.10 -0.02 -0.13 -0.04 1.49 1.19 1s1iC1 ILE 358 HG13 -0.07 0.12 -0.11 -0.04 1.21 1.11 1s1iC1 ILE 358 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.76 1s1iC1 ILE 358 HD13 -0.06 0.01 0.01 -0.04 0.88 0.80 1s1iC1 ASP 359 H -0.02 0.48 0.26 -0.55 8.40 8.58 1s1iC1 ASP 359 HA -0.01 0.13 0.70 -0.75 4.63 4.70 1s1iC1 ASP 359 HB2 0.02 -0.02 0.01 -0.04 2.71 2.68 1s1iC1 ASP 359 HB3 -0.04 -0.15 0.18 -0.04 2.70 2.66 1s1iC1 THR 360 H -0.05 0.27 0.19 -0.55 8.28 8.13 1s1iC1 THR 360 HA -0.06 0.16 0.92 -0.75 4.39 4.66 1s1iC1 THR 360 HB -0.03 -0.04 0.05 -0.04 4.32 4.26 1s1iC1 THR 360 HG23 -0.04 0.03 -0.17 -0.04 1.22 0.99 1s1iC1 ALA 361 H -0.04 0.41 0.15 -0.55 8.40 8.37 1s1iC1 ALA 361 HA -0.05 0.07 0.60 -0.75 4.34 4.20 1s1iC1 ALA 361 HB3 -0.06 0.02 -0.07 -0.04 1.41 1.27 1s1iC1 SER 362 H -0.14 0.04 0.12 -0.55 8.46 7.93 1s1iC1 SER 362 HA -0.00 0.70 0.51 -0.75 4.49 4.95 1s1iC1 SER 362 HB2 -0.26 -0.10 0.04 -0.04 3.95 3.59 1s1iC1 SER 362 HB3 -0.75 0.17 0.09 -0.04 3.93 3.39 1s1iC1 LYS 363 H 0.11 0.21 0.18 -0.55 8.42 8.36 1s1iC1 LYS 363 HA 0.33 0.07 0.33 -0.75 4.32 4.30 1s1iC1 LYS 363 HB2 0.07 -0.03 0.00 -0.04 1.87 1.88 1s1iC1 LYS 363 HB3 -0.35 -0.03 0.14 -0.04 1.79 1.50 1s1iC1 LYS 363 HG2 -0.08 0.14 0.12 -0.04 1.46 1.60 1s1iC1 LYS 363 HG3 0.12 -0.09 0.05 -0.04 1.46 1.50 1s1iC1 LYS 363 HD2 -0.15 -0.01 -0.03 -0.04 1.69 1.45 1s1iC1 LYS 363 HD3 -0.64 -0.25 0.05 -0.04 1.68 0.80 1s1iC1 LYS 363 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1s1iC1 LYS 363 HE3 -0.12 -0.05 -0.13 -0.04 2.99 2.65 1s1iC1 PHE 364 H 0.13 0.04 -0.11 -0.55 8.34 7.84 1s1iC1 PHE 364 HA 0.01 0.11 0.45 -0.75 4.62 4.44 1s1iC1 PHE 364 HB2 -0.01 -0.01 0.04 -0.04 3.15 3.13 1s1iC1 PHE 364 HB3 -0.02 -0.00 0.04 -0.04 3.06 3.03 1s1iC1 PHE 364 HD2 -0.02 -0.00 -0.13 -0.04 7.28 7.09 1s1iC1 PHE 364 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 1s1iC1 PHE 364 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.24 1s1iC1 GLY 365 H 0.13 0.15 0.04 -0.55 8.43 8.20 1s1iC1 GLY 365 HA2 0.06 0.01 0.15 -0.51 4.01 3.72 1s1iC1 GLY 365 HA3 -0.19 0.22 0.60 -0.51 4.01 4.13