============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 9 0.840 14.776 61.296 7.224 -99.200 -91.000 TRP 28 1.040 31.039 57.265 27.512 -99.200 -91.000 TRP6 28 1.020 31.133 58.733 29.364 -99.200 -91.000 TRP 34 1.040 20.422 67.024 26.313 -99.200 -91.000 TRP6 34 1.020 19.841 68.186 28.291 -99.200 -91.000 PHE 38 1.000 14.361 61.865 20.611 -99.200 -91.000 PHE 47 1.000 15.674 50.638 19.010 -99.200 -91.000 PHE 59 1.000 11.852 45.320 42.687 -99.200 -91.000 TYR 64 0.840 7.113 53.944 48.270 -99.200 -91.000 PHE 67 1.000 3.130 56.895 45.474 -99.200 -91.000 PHE 71 1.000 5.415 53.095 36.594 -99.200 -91.000 HIS 78 0.900 2.306 60.519 28.190 -99.200 -91.000 PHE 79 1.000 8.434 52.301 28.907 -99.200 -91.000 HIS 83 0.900 8.597 50.587 19.291 -99.200 -91.000 HIS 86 0.900 6.155 40.402 30.254 -99.200 -91.000 TYR 87 0.840 3.302 48.253 31.520 -99.200 -91.000 TYR 88 0.840 8.885 41.315 33.224 -99.200 -91.000 PHE 90 1.000 10.091 41.907 40.024 -99.200 -91.000 TYR 116 0.840 7.331 34.131 46.183 -99.200 -91.000 PHE 121 1.000 13.426 40.431 34.393 -99.200 -91.000 TYR 127 0.840 17.183 47.123 23.843 -99.200 -91.000 PHE 137 1.000 6.475 56.448 32.088 -99.200 -91.000 HIS 140 0.900 8.449 59.360 22.477 -99.200 -91.000 PHE 150 1.000 18.210 53.362 29.875 -99.200 -91.000 HIS 154 0.900 19.596 63.686 41.642 -99.200 -91.000 PHE 157 1.000 23.100 66.314 43.479 -99.200 -91.000 TYR 158 0.840 20.316 70.304 35.121 -99.200 -91.000 PHE 165 1.000 28.520 65.270 39.726 -99.200 -91.000 TYR 167 0.840 30.191 60.710 41.971 -99.200 -91.000 TYR 176 0.840 37.226 56.795 47.702 -99.200 -91.000 PHE 184 1.000 27.827 63.102 32.159 -99.200 -91.000 TYR 185 0.840 24.558 61.559 42.395 -99.200 -91.000 TYR 186 0.840 25.687 58.276 34.982 -99.200 -91.000 PHE 190 1.000 13.988 56.309 32.773 -99.200 -91.000 PHE 191 1.000 18.929 50.491 37.036 -99.200 -91.000 HIS 206 0.900 23.037 40.615 46.148 -99.200 -91.000 TRP 221 1.040 22.694 60.359 48.784 -99.200 -91.000 TRP6 221 1.020 20.568 60.794 49.731 -99.200 -91.000 HIS 222 0.900 20.769 54.160 51.628 -99.200 -91.000 HIS 226 0.900 26.923 50.245 46.783 -99.200 -91.000 TYR 230 0.840 28.163 48.141 36.341 -99.200 -91.000 HIS 234 0.900 31.704 48.144 34.860 -99.200 -91.000 TYR 244 0.840 14.258 60.687 28.204 -99.200 -91.000 TRP 246 1.040 12.295 68.849 36.324 -99.200 -91.000 TRP6 246 1.020 14.581 69.421 36.157 -99.200 -91.000 TRP 253 1.040 9.135 72.865 31.505 -99.200 -91.000 TRP6 253 1.020 6.954 72.222 30.849 -99.200 -91.000 PHE 262 1.000 9.232 57.841 35.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r81A1 MET 63 HA -0.01 -0.08 0.18 -0.75 4.52 3.85 1r81A1 MET 63 HB2 -0.01 -0.00 0.05 -0.04 2.15 2.15 1r81A1 MET 63 HB3 -0.01 -0.12 0.12 -0.04 2.03 1.99 1r81A1 MET 63 HG2 -0.00 0.01 -0.01 -0.04 2.63 2.59 1r81A1 MET 63 HG3 -0.00 -0.02 -0.16 -0.04 2.56 2.34 1r81A1 MET 63 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1r81A1 VAL 64 H -0.01 0.12 0.06 -0.55 8.24 7.86 1r81A1 VAL 64 HA 0.00 -0.01 0.52 -0.75 4.13 3.89 1r81A1 VAL 64 HB 0.00 0.06 0.05 -0.04 2.12 2.18 1r81A1 VAL 64 HG13 0.00 0.03 0.03 -0.04 0.97 0.99 1r81A1 VAL 64 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 1r81A1 SER 65 H 0.00 0.01 0.14 -0.55 8.46 8.08 1r81A1 SER 65 HA 0.01 0.06 0.40 -0.75 4.49 4.20 1r81A1 SER 65 HB2 0.01 -0.05 0.06 -0.04 3.95 3.92 1r81A1 SER 65 HB3 0.01 0.08 0.05 -0.04 3.93 4.03 1r81A1 LEU 66 H 0.02 0.05 0.15 -0.55 8.37 8.04 1r81A1 LEU 66 HA 0.02 0.13 0.51 -0.75 4.35 4.25 1r81A1 LEU 66 HB2 0.04 -0.07 0.07 -0.04 1.64 1.64 1r81A1 LEU 66 HB3 0.04 0.07 0.05 -0.04 1.64 1.77 1r81A1 LEU 66 HG 0.01 0.04 0.02 -0.04 1.64 1.68 1r81A1 LEU 66 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 1r81A1 LEU 66 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 1r81A1 PRO 67 HA 0.02 0.08 0.55 -0.51 4.44 4.57 1r81A1 PRO 67 HB2 0.02 0.04 0.08 -0.04 2.28 2.38 1r81A1 PRO 67 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 1r81A1 PRO 67 HG2 0.04 0.05 -0.11 -0.04 2.03 1.97 1r81A1 PRO 67 HG3 0.03 0.02 0.03 -0.04 2.03 2.07 1r81A1 PRO 67 HD2 0.03 0.04 0.17 -0.04 3.68 3.88 1r81A1 PRO 67 HD3 0.02 0.19 0.15 -0.04 3.65 3.98 1r81A1 ARG 68 H 0.02 0.06 0.13 -0.55 8.46 8.11 1r81A1 ARG 68 HA 0.02 0.05 0.43 -0.75 4.34 4.08 1r81A1 ARG 68 HB2 0.00 0.01 0.11 -0.04 1.90 1.98 1r81A1 ARG 68 HB3 0.01 -0.03 0.14 -0.04 1.80 1.87 1r81A1 ARG 68 HG2 -0.00 -0.01 -0.42 -0.04 1.67 1.19 1r81A1 ARG 68 HG3 -0.02 0.02 -0.05 -0.04 1.67 1.58 1r81A1 ARG 68 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 1r81A1 ARG 68 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1r81A1 MET 69 H 0.02 0.23 0.20 -0.55 8.47 8.38 1r81A1 MET 69 HA 0.06 0.12 0.76 -0.75 4.52 4.70 1r81A1 MET 69 HB2 0.30 -0.01 -0.00 -0.04 2.15 2.39 1r81A1 MET 69 HB3 0.29 -0.05 -0.10 -0.04 2.03 2.13 1r81A1 MET 69 HG2 0.09 0.01 -0.13 -0.04 2.63 2.55 1r81A1 MET 69 HG3 0.09 0.31 -0.55 -0.04 2.56 2.37 1r81A1 MET 69 HE3 0.07 0.01 -0.26 -0.04 2.10 1.88 1r81A1 VAL 70 H 0.04 0.20 0.09 -0.55 8.24 8.02 1r81A1 VAL 70 HA -0.21 0.19 0.95 -0.75 4.13 4.31 1r81A1 VAL 70 HB -0.01 -0.01 0.13 -0.04 2.12 2.19 1r81A1 VAL 70 HG13 -0.05 0.00 -0.11 -0.04 0.97 0.77 1r81A1 VAL 70 HG23 -0.04 0.00 -0.13 -0.04 0.95 0.75 1r81A1 TYR 71 H -0.50 0.36 0.16 -0.55 8.29 7.76 1r81A1 TYR 71 HA -0.00 0.11 0.56 -0.75 4.56 4.47 1r81A1 TYR 71 HB2 0.00 0.04 0.07 -0.04 3.06 3.13 1r81A1 TYR 71 HB3 0.01 0.02 -0.14 -0.04 2.98 2.82 1r81A1 TYR 71 HD2 0.01 0.16 -0.40 -0.04 7.15 6.88 1r81A1 TYR 71 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 1r81A1 PRO 72 HA 0.04 -0.02 0.46 -0.51 4.44 4.41 1r81A1 PRO 72 HB2 0.07 0.03 0.02 -0.04 2.28 2.35 1r81A1 PRO 72 HB3 0.04 0.06 0.06 -0.04 2.02 2.13 1r81A1 PRO 72 HG2 0.04 0.04 0.07 -0.04 2.03 2.13 1r81A1 PRO 72 HG3 0.04 0.03 0.06 -0.04 2.03 2.12 1r81A1 PRO 72 HD2 0.14 0.08 0.18 -0.04 3.68 4.04 1r81A1 PRO 72 HD3 0.11 0.11 0.19 -0.04 3.65 4.02 1r81A1 GLN 73 H 0.02 0.04 0.18 -0.55 8.47 8.17 1r81A1 GLN 73 HA 0.08 0.12 0.50 -0.75 4.36 4.31 1r81A1 GLN 73 HB2 -0.01 -0.03 0.16 -0.04 2.15 2.23 1r81A1 GLN 73 HB3 0.01 -0.06 0.11 -0.04 2.02 2.04 1r81A1 GLN 73 HG2 0.03 0.27 -0.04 -0.04 2.40 2.62 1r81A1 GLN 73 HG3 0.02 -0.03 0.08 -0.04 2.39 2.41 1r81A1 GLN 73 HE21 0.01 -0.07 0.02 -0.04 6.97 6.88 1r81A1 GLN 73 HE22 0.01 0.08 0.04 -0.04 7.69 7.78 1r81A1 PRO 74 HA 0.04 0.07 0.47 -0.51 4.44 4.51 1r81A1 PRO 74 HB2 0.04 0.03 -0.05 -0.04 2.28 2.25 1r81A1 PRO 74 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 1r81A1 PRO 74 HG2 0.05 -0.02 0.10 -0.04 2.03 2.11 1r81A1 PRO 74 HG3 0.08 0.04 0.08 -0.04 2.03 2.18 1r81A1 PRO 74 HD2 0.10 0.03 0.25 -0.04 3.68 4.02 1r81A1 PRO 74 HD3 0.18 0.19 0.20 -0.04 3.65 4.18 1r81A1 LYS 75 H 0.02 0.22 0.12 -0.55 8.42 8.22 1r81A1 LYS 75 HA 0.01 0.11 0.81 -0.75 4.32 4.50 1r81A1 LYS 75 HB2 0.00 0.10 0.19 -0.04 1.87 2.12 1r81A1 LYS 75 HB3 0.00 -0.06 0.00 -0.04 1.79 1.70 1r81A1 LYS 75 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 1r81A1 LYS 75 HG3 0.01 0.04 0.03 -0.04 1.46 1.51 1r81A1 LYS 75 HD2 -0.00 0.06 0.01 -0.04 1.69 1.72 1r81A1 LYS 75 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1r81A1 LYS 75 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1r81A1 LYS 75 HE3 0.00 0.03 -0.01 -0.04 2.99 2.98 1r81A1 VAL 76 H 0.01 0.22 0.09 -0.55 8.24 8.01 1r81A1 VAL 76 HA 0.01 0.10 0.29 -0.75 4.13 3.77 1r81A1 VAL 76 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 1r81A1 VAL 76 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 1r81A1 VAL 76 HG23 0.01 0.02 0.03 -0.04 0.95 0.98 1r81A1 LEU 77 H 0.00 0.03 -0.31 -0.55 8.37 7.56 1r81A1 LEU 77 HA 0.00 0.21 0.78 -0.75 4.35 4.59 1r81A1 LEU 77 HB2 0.00 -0.02 0.04 -0.04 1.64 1.62 1r81A1 LEU 77 HB3 -0.00 0.02 0.17 -0.04 1.64 1.78 1r81A1 LEU 77 HG 0.00 -0.09 -0.11 -0.04 1.64 1.40 1r81A1 LEU 77 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 1r81A1 LEU 77 HD23 0.00 0.04 -0.08 -0.04 0.89 0.81 1r81A1 THR 78 H 0.00 0.53 -0.48 -0.55 8.28 7.79 1r81A1 THR 78 HA -0.01 0.16 0.79 -0.75 4.39 4.57 1r81A1 THR 78 HB -0.00 -0.03 0.09 -0.04 4.32 4.34 1r81A1 THR 78 HG23 -0.01 0.04 -0.09 -0.04 1.22 1.12 1r81A1 PRO 79 HA -0.01 0.04 0.45 -0.51 4.44 4.41 1r81A1 PRO 79 HB2 -0.03 -0.03 -0.21 -0.04 2.28 1.97 1r81A1 PRO 79 HB3 -0.02 0.06 0.05 -0.04 2.02 2.06 1r81A1 PRO 79 HG2 -0.02 0.02 0.01 -0.04 2.03 2.00 1r81A1 PRO 79 HG3 -0.01 0.05 -0.01 -0.04 2.03 2.02 1r81A1 PRO 79 HD2 -0.02 0.08 0.11 -0.04 3.68 3.81 1r81A1 PRO 79 HD3 -0.01 0.18 -0.02 -0.04 3.65 3.76 1r81A1 CYS 80 H -0.01 0.09 0.18 -0.55 8.50 8.21 1r81A1 CYS 80 HA -0.02 0.12 0.47 -0.75 4.58 4.40 1r81A1 CYS 80 HB2 -0.01 -0.10 0.13 -0.04 2.97 2.95 1r81A1 CYS 80 HB3 -0.01 0.09 -0.07 -0.04 2.97 2.94 1r81A1 ARG 81 H -0.06 0.17 0.04 -0.55 8.46 8.06 1r81A1 ARG 81 HA -0.10 0.18 0.79 -0.75 4.34 4.45 1r81A1 ARG 81 HB2 -0.20 0.07 0.02 -0.04 1.90 1.76 1r81A1 ARG 81 HB3 -0.26 -0.17 0.04 -0.04 1.80 1.37 1r81A1 ARG 81 HG2 -0.07 -0.03 -0.52 -0.04 1.67 1.00 1r81A1 ARG 81 HG3 -0.20 -0.01 -0.14 -0.04 1.67 1.28 1r81A1 ARG 81 HD2 -0.10 0.09 0.07 -0.04 3.22 3.24 1r81A1 ARG 81 HD3 -0.07 0.16 -0.01 -0.04 3.22 3.27 1r81A1 LYS 82 H -0.09 0.18 0.12 -0.55 8.42 8.07 1r81A1 LYS 82 HA -0.06 0.24 0.84 -0.75 4.32 4.58 1r81A1 LYS 82 HB2 -0.05 -0.00 0.02 -0.04 1.87 1.79 1r81A1 LYS 82 HB3 -0.04 0.02 0.12 -0.04 1.79 1.85 1r81A1 LYS 82 HG2 -0.04 0.04 -0.11 -0.04 1.46 1.31 1r81A1 LYS 82 HG3 -0.05 -0.00 -0.26 -0.04 1.46 1.11 1r81A1 LYS 82 HD2 -0.03 0.05 -0.04 -0.04 1.69 1.63 1r81A1 LYS 82 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.56 1r81A1 LYS 82 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1r81A1 LYS 82 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 1r81A1 ASP 83 H -0.16 -0.02 0.01 -0.55 8.40 7.68 1r81A1 ASP 83 HA -0.09 0.24 0.84 -0.75 4.63 4.87 1r81A1 ASP 83 HB2 -0.11 0.01 0.09 -0.04 2.71 2.65 1r81A1 ASP 83 HB3 -0.10 -0.00 0.00 -0.04 2.70 2.56 1r81A1 VAL 84 H -0.25 0.09 -0.17 -0.55 8.24 7.36 1r81A1 VAL 84 HA -0.19 0.22 0.77 -0.75 4.13 4.17 1r81A1 VAL 84 HB -0.89 0.07 0.01 -0.04 2.12 1.26 1r81A1 VAL 84 HG13 -0.92 -0.01 -0.24 -0.04 0.97 -0.24 1r81A1 VAL 84 HG23 -1.25 -0.03 -0.21 -0.04 0.95 -0.58 1r81A1 LEU 85 H 0.02 0.17 0.10 -0.55 8.37 8.11 1r81A1 LEU 85 HA 0.02 0.08 0.57 -0.75 4.35 4.26 1r81A1 LEU 85 HB2 0.11 0.03 0.09 -0.04 1.64 1.83 1r81A1 LEU 85 HB3 0.21 -0.00 0.13 -0.04 1.64 1.94 1r81A1 LEU 85 HG 0.11 -0.08 -0.20 -0.04 1.64 1.44 1r81A1 LEU 85 HD13 0.05 0.02 0.07 -0.04 0.93 1.02 1r81A1 LEU 85 HD23 0.21 0.00 -0.03 -0.04 0.89 1.04 1r81A1 VAL 86 H 0.04 0.16 0.20 -0.55 8.24 8.09 1r81A1 VAL 86 HA 0.29 0.28 1.05 -0.75 4.13 5.00 1r81A1 VAL 86 HB 0.13 0.03 0.23 -0.04 2.12 2.47 1r81A1 VAL 86 HG13 -0.01 0.03 -0.13 -0.04 0.97 0.81 1r81A1 VAL 86 HG23 0.03 -0.00 0.02 -0.04 0.95 0.95 1r81A1 VAL 87 H 0.05 0.19 0.01 -0.55 8.24 7.93 1r81A1 VAL 87 HA -0.03 0.21 0.66 -0.75 4.13 4.21 1r81A1 VAL 87 HB 0.00 0.02 -0.17 -0.04 2.12 1.93 1r81A1 VAL 87 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 1r81A1 VAL 87 HG23 -0.05 0.06 -0.20 -0.04 0.95 0.71 1r81A1 THR 88 H -0.26 0.68 0.16 -0.55 8.28 8.32 1r81A1 THR 88 HA -0.19 0.15 0.53 -0.75 4.39 4.13 1r81A1 THR 88 HB -1.70 0.05 0.11 -0.04 4.32 2.74 1r81A1 THR 88 HG23 -0.27 0.09 -0.10 -0.04 1.22 0.90 1r81A1 PRO 89 HA -0.03 0.13 0.51 -0.51 4.44 4.55 1r81A1 PRO 89 HB2 0.16 0.05 0.05 -0.04 2.28 2.49 1r81A1 PRO 89 HB3 0.05 0.03 0.12 -0.04 2.02 2.19 1r81A1 PRO 89 HG2 0.33 0.04 0.06 -0.04 2.03 2.42 1r81A1 PRO 89 HG3 0.10 0.07 0.08 -0.04 2.03 2.24 1r81A1 PRO 89 HD2 -0.39 0.09 0.22 -0.04 3.68 3.56 1r81A1 PRO 89 HD3 -0.07 0.17 0.14 -0.04 3.65 3.85 1r81A1 TRP 90 H -0.61 0.05 -0.45 -0.55 7.97 6.42 1r81A1 TRP 90 HA 0.04 0.22 0.82 -0.75 4.62 4.96 1r81A1 TRP 90 HB2 0.05 0.04 0.13 -0.04 3.23 3.40 1r81A1 TRP 90 HB3 0.05 0.00 -0.01 -0.04 3.23 3.23 1r81A1 TRP 90 HD1 0.07 0.04 -0.15 -0.04 7.22 7.13 1r81A1 TRP 90 HE1 0.12 0.59 -0.05 -0.04 10.20 10.81 1r81A1 TRP 90 HE3 0.06 -0.02 -0.08 -0.04 7.59 7.52 1r81A1 TRP 90 HZ2 0.34 0.02 -0.04 -0.04 7.44 7.72 1r81A1 TRP 90 HZ3 0.02 0.00 0.01 -0.04 7.13 7.12 1r81A1 TRP 90 HH2 0.32 -0.06 -0.02 -0.04 7.19 7.38 1r81A1 LEU 91 H -0.12 0.35 -0.47 -0.55 8.37 7.59 1r81A1 LEU 91 HA -0.07 0.07 0.22 -0.75 4.35 3.82 1r81A1 LEU 91 HB2 0.07 0.17 -0.11 -0.04 1.64 1.73 1r81A1 LEU 91 HB3 0.03 -0.03 0.17 -0.04 1.64 1.76 1r81A1 LEU 91 HG 0.05 0.01 -0.26 -0.04 1.64 1.40 1r81A1 LEU 91 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.87 1r81A1 LEU 91 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1r81A1 ALA 92 H -0.43 -0.08 -0.19 -0.55 8.40 7.15 1r81A1 ALA 92 HA 0.04 0.32 0.79 -0.75 4.34 4.74 1r81A1 ALA 92 HB3 0.07 -0.02 -0.24 -0.04 1.41 1.18 1r81A1 PRO 93 HA -0.00 0.15 0.62 -0.51 4.44 4.70 1r81A1 PRO 93 HB2 -0.01 -0.04 -0.01 -0.04 2.28 2.18 1r81A1 PRO 93 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 1r81A1 PRO 93 HG2 0.01 0.02 0.11 -0.04 2.03 2.14 1r81A1 PRO 93 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1r81A1 PRO 93 HD2 0.02 0.17 0.35 -0.04 3.68 4.18 1r81A1 PRO 93 HD3 0.03 0.24 0.35 -0.04 3.65 4.23 1r81A1 ILE 94 H 0.06 0.67 0.06 -0.55 8.25 8.49 1r81A1 ILE 94 HA -0.11 0.27 0.84 -0.75 4.18 4.42 1r81A1 ILE 94 HB 0.25 -0.00 0.04 -0.04 1.89 2.14 1r81A1 ILE 94 HG12 -0.11 0.02 -0.24 -0.04 1.49 1.12 1r81A1 ILE 94 HG13 -0.01 -0.07 -0.49 -0.04 1.21 0.60 1r81A1 ILE 94 HG23 -0.19 -0.02 -0.21 -0.04 0.93 0.47 1r81A1 ILE 94 HD13 0.06 -0.01 -0.30 -0.04 0.88 0.60 1r81A1 VAL 95 H -0.23 0.60 0.23 -0.55 8.24 8.30 1r81A1 VAL 95 HA 0.07 0.10 0.60 -0.75 4.13 4.15 1r81A1 VAL 95 HB -0.38 -0.12 0.17 -0.04 2.12 1.74 1r81A1 VAL 95 HG13 -0.09 -0.03 -0.23 -0.04 0.97 0.58 1r81A1 VAL 95 HG23 -0.25 0.07 -0.13 -0.04 0.95 0.61 1r81A1 TRP 96 H 0.37 0.30 0.28 -0.55 7.97 8.38 1r81A1 TRP 96 HA 0.12 0.09 0.87 -0.75 4.62 4.94 1r81A1 TRP 96 HB2 0.03 0.02 -0.04 -0.04 3.23 3.20 1r81A1 TRP 96 HB3 0.01 0.04 0.07 -0.04 3.23 3.31 1r81A1 TRP 96 HD1 0.01 0.21 -0.10 -0.04 7.22 7.30 1r81A1 TRP 96 HE1 -0.02 0.33 -0.02 -0.04 10.20 10.45 1r81A1 TRP 96 HE3 -0.05 -0.02 0.11 -0.04 7.59 7.58 1r81A1 TRP 96 HZ2 -0.01 0.03 -0.00 -0.04 7.44 7.41 1r81A1 TRP 96 HZ3 -0.18 0.02 -0.06 -0.04 7.13 6.87 1r81A1 TRP 96 HH2 -0.18 0.00 -0.02 -0.04 7.19 6.95 1r81A1 GLU 97 H 0.28 0.12 0.16 -0.55 8.60 8.60 1r81A1 GLU 97 HA -0.05 0.00 0.49 -0.75 4.29 3.98 1r81A1 GLU 97 HB2 0.06 0.00 0.10 -0.04 2.09 2.22 1r81A1 GLU 97 HB3 0.08 -0.01 0.16 -0.04 1.99 2.17 1r81A1 GLU 97 HG2 -0.00 0.05 -0.07 -0.04 2.34 2.27 1r81A1 GLU 97 HG3 -0.06 0.07 -0.22 -0.04 2.34 2.09 1r81A1 GLY 98 H -0.37 0.09 0.24 -0.55 8.43 7.84 1r81A1 GLY 98 HA2 -0.14 0.02 0.36 -0.51 4.01 3.74 1r81A1 GLY 98 HA3 -0.06 0.25 0.79 -0.51 4.01 4.48 1r81A1 THR 99 H -0.00 0.34 -0.01 -0.55 8.28 8.05 1r81A1 THR 99 HA 0.04 0.19 0.80 -0.75 4.39 4.67 1r81A1 THR 99 HB 0.15 0.03 0.14 -0.04 4.32 4.60 1r81A1 THR 99 HG23 0.19 0.03 -0.05 -0.04 1.22 1.34 1r81A1 PHE 100 H -0.38 -0.01 0.05 -0.55 8.34 7.45 1r81A1 PHE 100 HA -0.01 0.30 1.02 -0.75 4.62 5.18 1r81A1 PHE 100 HB2 -0.01 -0.00 -0.08 -0.04 3.15 3.01 1r81A1 PHE 100 HB3 0.00 0.12 -0.14 -0.04 3.06 3.00 1r81A1 PHE 100 HD2 0.01 0.00 -0.23 -0.04 7.28 7.02 1r81A1 PHE 100 HE2 0.02 0.00 -0.19 -0.04 7.38 7.17 1r81A1 PHE 100 HZ 0.11 0.04 -0.10 -0.04 7.32 7.33 1r81A1 ASN 101 H 0.09 0.27 0.10 -0.55 8.53 8.45 1r81A1 ASN 101 HA -0.06 0.18 0.80 -0.75 4.76 4.92 1r81A1 ASN 101 HB2 -0.12 0.16 0.06 -0.04 2.88 2.94 1r81A1 ASN 101 HB3 -0.12 -0.00 0.22 -0.04 2.79 2.84 1r81A1 ASN 101 HD21 -0.09 0.03 0.00 -0.04 7.03 6.93 1r81A1 ASN 101 HD22 -0.18 0.13 0.01 -0.04 7.74 7.66 1r81A1 ILE 102 H 0.04 0.28 0.05 -0.55 8.25 8.08 1r81A1 ILE 102 HA 0.19 0.06 0.33 -0.75 4.18 4.00 1r81A1 ILE 102 HB 0.17 0.04 0.05 -0.04 1.89 2.11 1r81A1 ILE 102 HG12 -0.07 0.07 -0.03 -0.04 1.49 1.42 1r81A1 ILE 102 HG13 0.09 0.03 -0.02 -0.04 1.21 1.26 1r81A1 ILE 102 HG23 -0.03 0.03 -0.07 -0.04 0.93 0.82 1r81A1 ILE 102 HD13 0.13 -0.03 -0.02 -0.04 0.88 0.92 1r81A1 ASP 103 H 0.01 0.09 -0.23 -0.55 8.40 7.72 1r81A1 ASP 103 HA 0.04 0.12 0.42 -0.75 4.63 4.46 1r81A1 ASP 103 HB2 -0.00 -0.01 0.03 -0.04 2.71 2.68 1r81A1 ASP 103 HB3 0.03 0.09 -0.01 -0.04 2.70 2.77 1r81A1 ILE 104 H -0.06 0.11 -0.21 -0.55 8.25 7.55 1r81A1 ILE 104 HA -0.01 0.12 0.43 -0.75 4.18 3.96 1r81A1 ILE 104 HB -0.08 0.05 0.13 -0.04 1.89 1.94 1r81A1 ILE 104 HG12 -0.27 0.06 -0.02 -0.04 1.49 1.21 1r81A1 ILE 104 HG13 -0.35 -0.13 0.01 -0.04 1.21 0.70 1r81A1 ILE 104 HG23 -0.04 0.02 -0.08 -0.04 0.93 0.79 1r81A1 ILE 104 HD13 -0.78 0.02 0.00 -0.04 0.88 0.08 1r81A1 LEU 105 H 0.05 0.32 -0.12 -0.55 8.37 8.08 1r81A1 LEU 105 HA 0.13 0.10 0.37 -0.75 4.35 4.19 1r81A1 LEU 105 HB2 0.08 -0.04 0.04 -0.04 1.64 1.68 1r81A1 LEU 105 HB3 0.10 0.01 -0.14 -0.04 1.64 1.57 1r81A1 LEU 105 HG 0.08 0.04 0.02 -0.04 1.64 1.74 1r81A1 LEU 105 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.71 1r81A1 LEU 105 HD23 0.10 0.04 -0.04 -0.04 0.89 0.94 1r81A1 ASN 106 H 0.11 0.65 -0.15 -0.55 8.53 8.58 1r81A1 ASN 106 HA 0.28 -0.03 0.37 -0.75 4.76 4.62 1r81A1 ASN 106 HB2 0.09 0.09 0.15 -0.04 2.88 3.17 1r81A1 ASN 106 HB3 0.10 0.02 -0.04 -0.04 2.79 2.83 1r81A1 ASN 106 HD21 0.13 -0.06 -0.05 -0.04 7.03 7.00 1r81A1 ASN 106 HD22 0.08 -0.02 -0.09 -0.04 7.74 7.67 1r81A1 GLU 107 H 0.08 0.43 -0.29 -0.55 8.60 8.27 1r81A1 GLU 107 HA 0.06 0.01 0.42 -0.75 4.29 4.02 1r81A1 GLU 107 HB2 0.04 0.17 0.24 -0.04 2.09 2.49 1r81A1 GLU 107 HB3 0.04 -0.01 -0.00 -0.04 1.99 1.98 1r81A1 GLU 107 HG2 0.04 0.04 0.08 -0.04 2.34 2.46 1r81A1 GLU 107 HG3 0.05 -0.03 0.02 -0.04 2.34 2.33 1r81A1 GLN 108 H 0.06 0.50 -0.07 -0.55 8.47 8.41 1r81A1 GLN 108 HA -0.04 0.07 0.35 -0.75 4.36 3.99 1r81A1 GLN 108 HB2 -0.06 0.05 0.14 -0.04 2.15 2.24 1r81A1 GLN 108 HB3 -0.24 -0.00 -0.01 -0.04 2.02 1.72 1r81A1 GLN 108 HG2 -0.04 0.01 0.02 -0.04 2.40 2.34 1r81A1 GLN 108 HG3 -0.00 0.18 0.06 -0.04 2.39 2.59 1r81A1 GLN 108 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.85 1r81A1 GLN 108 HE22 -0.04 0.03 -0.02 -0.04 7.69 7.62 1r81A1 PHE 109 H 0.27 0.51 -0.16 -0.55 8.34 8.40 1r81A1 PHE 109 HA 0.04 0.12 0.58 -0.75 4.62 4.61 1r81A1 PHE 109 HB2 -0.02 0.05 0.08 -0.04 3.15 3.22 1r81A1 PHE 109 HB3 -0.05 -0.06 -0.00 -0.04 3.06 2.91 1r81A1 PHE 109 HD2 -0.04 0.11 -0.01 -0.04 7.28 7.29 1r81A1 PHE 109 HE2 -0.13 -0.03 -0.09 -0.04 7.38 7.08 1r81A1 PHE 109 HZ -0.14 0.14 -0.09 -0.04 7.32 7.18 1r81A1 ARG 110 H 0.22 0.65 -0.04 -0.55 8.46 8.74 1r81A1 ARG 110 HA 0.16 0.01 0.58 -0.75 4.34 4.33 1r81A1 ARG 110 HB2 0.07 0.16 0.21 -0.04 1.90 2.29 1r81A1 ARG 110 HB3 0.02 -0.04 0.02 -0.04 1.80 1.76 1r81A1 ARG 110 HG2 -0.13 -0.01 0.03 -0.04 1.67 1.53 1r81A1 ARG 110 HG3 -0.14 -0.04 0.01 -0.04 1.67 1.46 1r81A1 ARG 110 HD2 0.04 -0.08 0.09 -0.04 3.22 3.22 1r81A1 ARG 110 HD3 -0.43 0.20 0.01 -0.04 3.22 2.96 1r81A1 LEU 111 H 0.05 0.57 -0.15 -0.55 8.37 8.30 1r81A1 LEU 111 HA 0.02 0.00 0.42 -0.75 4.35 4.04 1r81A1 LEU 111 HB2 -0.00 0.18 0.08 -0.04 1.64 1.85 1r81A1 LEU 111 HB3 0.00 -0.08 0.05 -0.04 1.64 1.57 1r81A1 LEU 111 HG 0.02 0.11 0.09 -0.04 1.64 1.83 1r81A1 LEU 111 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.73 1r81A1 LEU 111 HD23 0.01 -0.04 0.01 -0.04 0.89 0.84 1r81A1 GLN 112 H 0.05 0.18 -0.75 -0.55 8.47 7.40 1r81A1 GLN 112 HA 0.02 0.11 0.69 -0.75 4.36 4.43 1r81A1 GLN 112 HB2 0.04 0.08 0.11 -0.04 2.15 2.34 1r81A1 GLN 112 HB3 0.05 -0.08 0.08 -0.04 2.02 2.03 1r81A1 GLN 112 HG2 -0.05 0.08 -0.06 -0.04 2.40 2.33 1r81A1 GLN 112 HG3 -0.12 -0.05 0.01 -0.04 2.39 2.20 1r81A1 GLN 112 HE21 -0.00 -0.05 0.03 -0.04 6.97 6.90 1r81A1 GLN 112 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 1r81A1 ASN 113 H 0.07 0.47 -0.36 -0.55 8.53 8.16 1r81A1 ASN 113 HA 0.07 0.02 0.39 -0.75 4.76 4.49 1r81A1 ASN 113 HB2 0.04 0.01 -0.07 -0.04 2.88 2.81 1r81A1 ASN 113 HB3 0.05 0.10 0.03 -0.04 2.79 2.93 1r81A1 ASN 113 HD21 0.03 -0.07 0.03 -0.04 7.03 6.98 1r81A1 ASN 113 HD22 0.04 0.05 0.08 -0.04 7.74 7.88 1r81A1 THR 114 H 0.18 0.32 -0.05 -0.55 8.28 8.19 1r81A1 THR 114 HA 0.16 0.06 0.38 -0.75 4.39 4.25 1r81A1 THR 114 HB 0.23 -0.07 0.02 -0.04 4.32 4.46 1r81A1 THR 114 HG23 0.29 -0.03 -0.19 -0.04 1.22 1.25 1r81A1 THR 115 H 0.14 0.11 0.25 -0.55 8.28 8.23 1r81A1 THR 115 HA 0.09 0.34 1.02 -0.75 4.39 5.08 1r81A1 THR 115 HB 0.10 -0.15 0.22 -0.04 4.32 4.45 1r81A1 THR 115 HG23 0.12 0.02 -0.16 -0.04 1.22 1.16 1r81A1 ILE 116 H 0.05 0.84 0.32 -0.55 8.25 8.92 1r81A1 ILE 116 HA 0.14 0.09 1.10 -0.75 4.18 4.76 1r81A1 ILE 116 HB -0.03 0.04 0.04 -0.04 1.89 1.90 1r81A1 ILE 116 HG12 -0.25 -0.06 -0.17 -0.04 1.49 0.97 1r81A1 ILE 116 HG13 0.02 -0.04 -0.32 -0.04 1.21 0.82 1r81A1 ILE 116 HG23 0.11 -0.01 -0.28 -0.04 0.93 0.71 1r81A1 ILE 116 HD13 -0.15 0.04 -0.15 -0.04 0.88 0.58 1r81A1 GLY 117 H 0.12 0.75 0.40 -0.55 8.43 9.15 1r81A1 GLY 117 HA2 0.22 0.31 0.98 -0.51 4.01 5.00 1r81A1 GLY 117 HA3 0.21 -0.04 0.40 -0.51 4.01 4.07 1r81A1 LEU 118 H 0.15 0.65 0.35 -0.55 8.37 8.97 1r81A1 LEU 118 HA 0.02 0.24 1.02 -0.75 4.35 4.88 1r81A1 LEU 118 HB2 -0.17 0.02 -0.10 -0.04 1.64 1.34 1r81A1 LEU 118 HB3 -0.01 -0.06 0.11 -0.04 1.64 1.64 1r81A1 LEU 118 HG 0.16 -0.02 -0.26 -0.04 1.64 1.48 1r81A1 LEU 118 HD13 -0.32 0.06 -0.04 -0.04 0.93 0.59 1r81A1 LEU 118 HD23 -0.53 -0.01 -0.11 -0.04 0.89 0.21 1r81A1 THR 119 H 0.01 0.68 0.37 -0.55 8.28 8.80 1r81A1 THR 119 HA 0.24 0.29 1.22 -0.75 4.39 5.39 1r81A1 THR 119 HB 0.26 0.00 0.05 -0.04 4.32 4.59 1r81A1 THR 119 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1r81A1 VAL 120 H 0.14 0.64 0.45 -0.55 8.24 8.92 1r81A1 VAL 120 HA 0.06 0.27 0.79 -0.75 4.13 4.50 1r81A1 VAL 120 HB -0.25 -0.05 -0.03 -0.04 2.12 1.75 1r81A1 VAL 120 HG13 -0.44 0.03 -0.36 -0.04 0.97 0.16 1r81A1 VAL 120 HG23 -0.10 -0.01 -0.11 -0.04 0.95 0.69 1r81A1 PHE 121 H 0.21 0.23 0.23 -0.55 8.34 8.46 1r81A1 PHE 121 HA 0.10 0.29 1.04 -0.75 4.62 5.30 1r81A1 PHE 121 HB2 -0.08 -0.03 0.15 -0.04 3.15 3.15 1r81A1 PHE 121 HB3 -0.05 -0.05 0.02 -0.04 3.06 2.94 1r81A1 PHE 121 HD2 -0.06 -0.03 -0.14 -0.04 7.28 7.02 1r81A1 PHE 121 HE2 -0.28 0.01 -0.10 -0.04 7.38 6.97 1r81A1 PHE 121 HZ -0.70 0.01 -0.07 -0.04 7.32 6.52 1r81A1 ALA 122 H 0.07 0.84 0.20 -0.55 8.40 8.96 1r81A1 ALA 122 HA 0.12 0.09 0.72 -0.75 4.34 4.52 1r81A1 ALA 122 HB3 0.06 0.01 -0.16 -0.04 1.41 1.29 1r81A1 ILE 123 H 0.07 0.22 0.03 -0.55 8.25 8.02 1r81A1 ILE 123 HA 0.08 0.04 1.00 -0.75 4.18 4.54 1r81A1 ILE 123 HB 0.03 0.02 0.06 -0.04 1.89 1.96 1r81A1 ILE 123 HG12 0.08 0.07 -0.08 -0.04 1.49 1.52 1r81A1 ILE 123 HG13 0.07 -0.05 -0.02 -0.04 1.21 1.16 1r81A1 ILE 123 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.84 1r81A1 ILE 123 HD13 0.16 -0.01 -0.38 -0.04 0.88 0.61 1r81A1 LYS 124 H 0.08 0.13 0.14 -0.55 8.42 8.21 1r81A1 LYS 124 HA 0.07 0.11 0.34 -0.75 4.32 4.09 1r81A1 LYS 124 HB2 0.16 0.14 -0.02 -0.04 1.87 2.12 1r81A1 LYS 124 HB3 0.10 -0.01 0.23 -0.04 1.79 2.06 1r81A1 LYS 124 HG2 0.06 0.08 0.05 -0.04 1.46 1.60 1r81A1 LYS 124 HG3 0.07 -0.10 -0.09 -0.04 1.46 1.30 1r81A1 LYS 124 HD2 0.07 0.00 -0.07 -0.04 1.69 1.66 1r81A1 LYS 124 HD3 0.06 0.04 0.01 -0.04 1.68 1.75 1r81A1 LYS 124 HE2 0.04 0.04 0.00 -0.04 2.99 3.03 1r81A1 LYS 124 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.93 1r81A1 LYS 125 H 0.13 0.00 0.22 -0.55 8.42 8.22 1r81A1 LYS 125 HA 0.03 0.10 0.40 -0.75 4.32 4.11 1r81A1 LYS 125 HB2 -0.04 0.04 0.08 -0.04 1.87 1.91 1r81A1 LYS 125 HB3 0.02 0.04 0.14 -0.04 1.79 1.95 1r81A1 LYS 125 HG2 0.13 0.00 0.06 -0.04 1.46 1.61 1r81A1 LYS 125 HG3 0.03 0.06 0.04 -0.04 1.46 1.54 1r81A1 LYS 125 HD2 0.07 0.06 0.09 -0.04 1.69 1.87 1r81A1 LYS 125 HD3 0.13 0.00 0.26 -0.04 1.68 2.03 1r81A1 LYS 125 HE2 0.14 0.05 0.04 -0.04 2.99 3.18 1r81A1 LYS 125 HE3 0.11 0.02 0.04 -0.04 2.99 3.12 1r81A1 TYR 126 H 0.41 0.42 -0.34 -0.55 8.29 8.23 1r81A1 TYR 126 HA 0.44 0.11 0.43 -0.75 4.56 4.79 1r81A1 TYR 126 HB2 0.08 0.06 0.08 -0.04 3.06 3.25 1r81A1 TYR 126 HB3 0.09 0.01 0.13 -0.04 2.98 3.16 1r81A1 TYR 126 HD2 -0.07 -0.00 0.09 -0.04 7.15 7.13 1r81A1 TYR 126 HE2 -0.10 0.00 0.04 -0.04 6.85 6.76 1r81A1 VAL 127 H 0.14 0.44 -0.55 -0.55 8.24 7.72 1r81A1 VAL 127 HA 0.10 0.05 0.33 -0.75 4.13 3.86 1r81A1 VAL 127 HB 0.03 0.07 -0.04 -0.04 2.12 2.14 1r81A1 VAL 127 HG13 0.06 -0.00 -0.11 -0.04 0.97 0.88 1r81A1 VAL 127 HG23 0.03 0.07 -0.11 -0.04 0.95 0.90 1r81A1 ALA 128 H 0.01 0.37 -0.42 -0.55 8.40 7.81 1r81A1 ALA 128 HA -0.08 0.10 0.44 -0.75 4.34 4.04 1r81A1 ALA 128 HB3 -0.27 0.02 0.09 -0.04 1.41 1.20 1r81A1 PHE 129 H 0.20 0.41 -0.41 -0.55 8.34 7.99 1r81A1 PHE 129 HA 0.02 0.14 0.73 -0.75 4.62 4.75 1r81A1 PHE 129 HB2 0.04 0.08 -0.05 -0.04 3.15 3.18 1r81A1 PHE 129 HB3 0.05 0.15 0.11 -0.04 3.06 3.32 1r81A1 PHE 129 HD2 -0.05 0.04 0.05 -0.04 7.28 7.29 1r81A1 PHE 129 HE2 -0.29 0.01 -0.05 -0.04 7.38 7.00 1r81A1 PHE 129 HZ -0.17 0.01 -0.01 -0.04 7.32 7.10 1r81A1 LEU 130 H 0.11 0.33 -0.24 -0.55 8.37 8.02 1r81A1 LEU 130 HA 0.15 0.06 0.36 -0.75 4.35 4.16 1r81A1 LEU 130 HB2 0.05 0.19 0.17 -0.04 1.64 2.00 1r81A1 LEU 130 HB3 0.05 0.01 -0.01 -0.04 1.64 1.64 1r81A1 LEU 130 HG 0.07 -0.03 0.05 -0.04 1.64 1.69 1r81A1 LEU 130 HD13 0.02 0.02 -0.00 -0.04 0.93 0.92 1r81A1 LEU 130 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.76 1r81A1 LYS 131 H 0.05 0.21 -0.17 -0.55 8.42 7.95 1r81A1 LYS 131 HA 0.03 0.07 0.34 -0.75 4.32 4.01 1r81A1 LYS 131 HB2 0.01 0.04 0.09 -0.04 1.87 1.97 1r81A1 LYS 131 HB3 0.02 0.00 0.09 -0.04 1.79 1.86 1r81A1 LYS 131 HG2 0.02 0.00 -0.23 -0.04 1.46 1.21 1r81A1 LYS 131 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.39 1r81A1 LYS 131 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1r81A1 LYS 131 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1r81A1 LYS 131 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1r81A1 LYS 131 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 1r81A1 LEU 132 H 0.08 0.17 -0.11 -0.55 8.37 7.97 1r81A1 LEU 132 HA 0.07 0.02 0.41 -0.75 4.35 4.10 1r81A1 LEU 132 HB2 0.07 -0.03 0.10 -0.04 1.64 1.74 1r81A1 LEU 132 HB3 0.14 0.12 0.10 -0.04 1.64 1.97 1r81A1 LEU 132 HG 0.12 0.02 -0.11 -0.04 1.64 1.62 1r81A1 LEU 132 HD13 0.07 -0.01 0.04 -0.04 0.93 0.99 1r81A1 LEU 132 HD23 0.08 0.00 -0.06 -0.04 0.89 0.88 1r81A1 PHE 133 H 0.29 0.44 -0.14 -0.55 8.34 8.37 1r81A1 PHE 133 HA 0.19 0.05 0.50 -0.75 4.62 4.61 1r81A1 PHE 133 HB2 0.13 0.24 0.22 -0.04 3.15 3.70 1r81A1 PHE 133 HB3 0.09 -0.02 0.20 -0.04 3.06 3.29 1r81A1 PHE 133 HD2 0.10 0.05 -0.12 -0.04 7.28 7.26 1r81A1 PHE 133 HE2 0.21 0.01 -0.15 -0.04 7.38 7.41 1r81A1 PHE 133 HZ 0.03 -0.01 -0.18 -0.04 7.32 7.13 1r81A1 LEU 134 H 0.21 0.72 0.01 -0.55 8.37 8.77 1r81A1 LEU 134 HA -0.18 0.01 0.44 -0.75 4.35 3.87 1r81A1 LEU 134 HB2 -0.03 0.08 0.10 -0.04 1.64 1.76 1r81A1 LEU 134 HB3 -0.22 -0.03 -0.04 -0.04 1.64 1.31 1r81A1 LEU 134 HG 0.19 0.05 0.06 -0.04 1.64 1.90 1r81A1 LEU 134 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 1r81A1 LEU 134 HD23 -0.34 -0.01 -0.07 -0.04 0.89 0.43 1r81A1 GLU 135 H 0.02 0.67 -0.03 -0.55 8.60 8.72 1r81A1 GLU 135 HA -0.02 0.05 0.43 -0.75 4.29 3.99 1r81A1 GLU 135 HB2 0.03 0.04 0.14 -0.04 2.09 2.26 1r81A1 GLU 135 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 1r81A1 GLU 135 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.28 1r81A1 GLU 135 HG3 0.01 0.29 0.10 -0.04 2.34 2.70 1r81A1 THR 136 H 0.06 0.60 -0.09 -0.55 8.28 8.29 1r81A1 THR 136 HA 0.09 0.07 0.58 -0.75 4.39 4.38 1r81A1 THR 136 HB 0.33 0.20 0.22 -0.04 4.32 5.03 1r81A1 THR 136 HG23 0.13 0.00 0.10 -0.04 1.22 1.41 1r81A1 ALA 137 H -0.10 0.46 -0.19 -0.55 8.40 8.02 1r81A1 ALA 137 HA -0.92 -0.04 0.47 -0.75 4.34 3.10 1r81A1 ALA 137 HB3 -0.34 0.05 0.10 -0.04 1.41 1.17 1r81A1 GLU 138 H -0.06 0.47 -0.28 -0.55 8.60 8.18 1r81A1 GLU 138 HA 0.03 0.03 0.38 -0.75 4.29 3.98 1r81A1 GLU 138 HB2 -0.03 0.22 0.18 -0.04 2.09 2.43 1r81A1 GLU 138 HB3 -0.02 -0.08 0.04 -0.04 1.99 1.89 1r81A1 GLU 138 HG2 -0.01 0.11 0.04 -0.04 2.34 2.44 1r81A1 GLU 138 HG3 -0.01 0.16 0.06 -0.04 2.34 2.51 1r81A1 LYS 139 H -0.10 0.21 -0.54 -0.55 8.42 7.44 1r81A1 LYS 139 HA -0.17 0.11 0.66 -0.75 4.32 4.17 1r81A1 LYS 139 HB2 -0.33 0.11 0.09 -0.04 1.87 1.70 1r81A1 LYS 139 HB3 -0.53 -0.07 0.01 -0.04 1.79 1.16 1r81A1 LYS 139 HG2 -0.10 -0.05 -0.03 -0.04 1.46 1.24 1r81A1 LYS 139 HG3 -0.07 0.19 0.03 -0.04 1.46 1.56 1r81A1 LYS 139 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1r81A1 LYS 139 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.52 1r81A1 LYS 139 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 1r81A1 LYS 139 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1r81A1 HIS 140 H -0.11 0.29 -0.10 -0.55 8.41 7.95 1r81A1 HIS 140 HA -0.01 0.17 0.99 -0.75 4.63 5.03 1r81A1 HIS 140 HB2 0.06 0.04 -0.08 -0.04 3.26 3.24 1r81A1 HIS 140 HB3 0.08 0.04 -0.26 -0.04 3.20 3.02 1r81A1 HIS 140 HD2 0.09 -0.12 -0.26 -0.04 6.97 6.63 1r81A1 HIS 140 HE1 0.07 0.01 -0.14 -0.04 7.75 7.66 1r81A1 PHE 141 H -0.15 0.67 0.17 -0.55 8.34 8.48 1r81A1 PHE 141 HA -0.30 0.26 1.01 -0.75 4.62 4.83 1r81A1 PHE 141 HB2 -1.28 -0.08 0.10 -0.04 3.15 1.85 1r81A1 PHE 141 HB3 -0.47 0.11 0.18 -0.04 3.06 2.84 1r81A1 PHE 141 HD2 -0.22 0.01 -0.11 -0.04 7.28 6.92 1r81A1 PHE 141 HE2 -0.10 -0.01 -0.19 -0.04 7.38 7.03 1r81A1 PHE 141 HZ -0.07 -0.02 -0.20 -0.04 7.32 6.99 1r81A1 MET 142 H -0.59 0.61 0.35 -0.55 8.47 8.30 1r81A1 MET 142 HA -0.36 -0.13 0.30 -0.75 4.52 3.58 1r81A1 MET 142 HB2 -0.51 0.19 -0.22 -0.04 2.15 1.56 1r81A1 MET 142 HB3 -0.34 -0.04 0.03 -0.04 2.03 1.64 1r81A1 MET 142 HG2 -2.27 0.00 -0.21 -0.04 2.63 0.11 1r81A1 MET 142 HG3 -0.94 0.02 -0.19 -0.04 2.56 1.41 1r81A1 MET 142 HE3 -0.49 0.01 -0.31 -0.04 2.10 1.28 1r81A1 VAL 143 H -0.11 0.04 -0.53 -0.55 8.24 7.10 1r81A1 VAL 143 HA -0.04 0.13 0.31 -0.75 4.13 3.77 1r81A1 VAL 143 HB 0.01 -0.10 -0.03 -0.04 2.12 1.95 1r81A1 VAL 143 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.78 1r81A1 VAL 143 HG23 -0.05 0.06 -0.31 -0.04 0.95 0.60 1r81A1 GLY 144 H -0.05 0.22 0.17 -0.55 8.43 8.23 1r81A1 GLY 144 HA2 -0.10 -0.03 0.34 -0.51 4.01 3.71 1r81A1 GLY 144 HA3 -0.16 0.10 0.75 -0.51 4.01 4.19 1r81A1 HIS 145 H 0.01 0.54 -0.14 -0.55 8.41 8.27 1r81A1 HIS 145 HA -0.03 0.15 0.89 -0.75 4.63 4.90 1r81A1 HIS 145 HB2 -0.15 0.09 -0.02 -0.04 3.26 3.14 1r81A1 HIS 145 HB3 -0.06 0.08 0.06 -0.04 3.20 3.24 1r81A1 HIS 145 HD2 -0.12 0.08 -0.37 -0.04 6.97 6.52 1r81A1 HIS 145 HE1 0.06 0.06 0.03 -0.04 7.75 7.86 1r81A1 ARG 146 H 0.09 0.27 0.22 -0.55 8.46 8.49 1r81A1 ARG 146 HA 0.00 0.28 0.69 -0.75 4.34 4.57 1r81A1 ARG 146 HB2 0.06 0.12 0.25 -0.04 1.90 2.30 1r81A1 ARG 146 HB3 0.04 -0.03 0.05 -0.04 1.80 1.81 1r81A1 ARG 146 HG2 0.01 0.01 0.09 -0.04 1.67 1.74 1r81A1 ARG 146 HG3 0.03 -0.03 0.05 -0.04 1.67 1.68 1r81A1 ARG 146 HD2 0.05 0.11 -0.07 -0.04 3.22 3.27 1r81A1 ARG 146 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.19 1r81A1 VAL 147 H -0.04 0.45 0.41 -0.55 8.24 8.51 1r81A1 VAL 147 HA -0.02 0.25 1.09 -0.75 4.13 4.70 1r81A1 VAL 147 HB -0.15 -0.03 0.09 -0.04 2.12 1.99 1r81A1 VAL 147 HG13 -0.45 -0.02 -0.21 -0.04 0.97 0.25 1r81A1 VAL 147 HG23 -0.09 0.05 -0.26 -0.04 0.95 0.61 1r81A1 HIS 148 H 0.04 0.66 0.30 -0.55 8.41 8.86 1r81A1 HIS 148 HA -0.15 0.20 1.02 -0.75 4.63 4.94 1r81A1 HIS 148 HB2 -0.02 0.05 -0.15 -0.04 3.26 3.10 1r81A1 HIS 148 HB3 0.04 -0.09 0.05 -0.04 3.20 3.15 1r81A1 HIS 148 HD2 -0.58 0.23 -0.24 -0.04 6.97 6.34 1r81A1 HIS 148 HE1 -0.01 -0.02 -0.10 -0.04 7.75 7.58 1r81A1 TYR 149 H 0.10 0.81 0.41 -0.55 8.29 9.06 1r81A1 TYR 149 HA 0.07 0.17 0.88 -0.75 4.56 4.92 1r81A1 TYR 149 HB2 -0.01 -0.09 0.22 -0.04 3.06 3.13 1r81A1 TYR 149 HB3 0.04 -0.01 -0.00 -0.04 2.98 2.97 1r81A1 TYR 149 HD2 0.03 0.06 -0.11 -0.04 7.15 7.10 1r81A1 TYR 149 HE2 -0.09 -0.01 -0.11 -0.04 6.85 6.60 1r81A1 TYR 150 H 0.29 0.81 0.39 -0.55 8.29 9.22 1r81A1 TYR 150 HA -0.06 0.22 1.01 -0.75 4.56 4.98 1r81A1 TYR 150 HB2 0.18 -0.06 0.14 -0.04 3.06 3.28 1r81A1 TYR 150 HB3 -0.15 -0.03 -0.01 -0.04 2.98 2.75 1r81A1 TYR 150 HD2 -0.05 0.00 -0.14 -0.04 7.15 6.93 1r81A1 TYR 150 HE2 -0.17 -0.00 -0.11 -0.04 6.85 6.53 1r81A1 VAL 151 H -0.12 0.73 0.28 -0.55 8.24 8.57 1r81A1 VAL 151 HA -0.05 0.22 1.05 -0.75 4.13 4.60 1r81A1 VAL 151 HB -0.08 -0.00 0.16 -0.04 2.12 2.15 1r81A1 VAL 151 HG13 -0.05 -0.02 -0.22 -0.04 0.97 0.63 1r81A1 VAL 151 HG23 -0.01 0.00 -0.14 -0.04 0.95 0.77 1r81A1 PHE 152 H -0.08 0.72 0.37 -0.55 8.34 8.80 1r81A1 PHE 152 HA -0.22 0.37 0.89 -0.75 4.62 4.91 1r81A1 PHE 152 HB2 -1.40 -0.05 0.23 -0.04 3.15 1.89 1r81A1 PHE 152 HB3 -0.51 -0.05 0.00 -0.04 3.06 2.47 1r81A1 PHE 152 HD2 -0.41 0.11 -0.06 -0.04 7.28 6.88 1r81A1 PHE 152 HE2 -0.04 0.01 -0.11 -0.04 7.38 7.20 1r81A1 PHE 152 HZ -0.00 -0.00 -0.13 -0.04 7.32 7.14 1r81A1 THR 153 H -0.08 0.65 0.32 -0.55 8.28 8.62 1r81A1 THR 153 HA 0.04 0.12 0.77 -0.75 4.39 4.56 1r81A1 THR 153 HB -0.01 0.06 -0.23 -0.04 4.32 4.10 1r81A1 THR 153 HG23 -0.05 0.04 -0.27 -0.04 1.22 0.90 1r81A1 ASP 154 H 0.03 0.21 0.26 -0.55 8.40 8.35 1r81A1 ASP 154 HA -0.00 0.25 0.87 -0.75 4.63 5.00 1r81A1 ASP 154 HB2 0.03 0.09 0.24 -0.04 2.71 3.03 1r81A1 ASP 154 HB3 0.04 0.00 0.10 -0.04 2.70 2.80 1r81A1 GLN 155 H 0.01 0.06 -0.23 -0.55 8.47 7.76 1r81A1 GLN 155 HA 0.01 0.24 0.81 -0.75 4.36 4.67 1r81A1 GLN 155 HB2 0.02 0.02 0.13 -0.04 2.15 2.28 1r81A1 GLN 155 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1r81A1 GLN 155 HG2 0.02 0.09 -0.02 -0.04 2.40 2.45 1r81A1 GLN 155 HG3 0.03 -0.09 -0.48 -0.04 2.39 1.80 1r81A1 GLN 155 HE21 0.06 0.41 0.06 -0.04 6.97 7.46 1r81A1 GLN 155 HE22 0.05 -0.23 0.05 -0.04 7.69 7.52 1r81A1 PRO 156 HA -0.03 0.08 0.34 -0.51 4.44 4.33 1r81A1 PRO 156 HB2 -0.01 0.02 0.03 -0.04 2.28 2.29 1r81A1 PRO 156 HB3 -0.02 0.09 0.02 -0.04 2.02 2.06 1r81A1 PRO 156 HG2 -0.01 0.08 0.02 -0.04 2.03 2.07 1r81A1 PRO 156 HG3 -0.05 0.06 -0.05 -0.04 2.03 1.95 1r81A1 PRO 156 HD2 0.00 0.14 0.03 -0.04 3.68 3.81 1r81A1 PRO 156 HD3 -0.01 0.09 -0.47 -0.04 3.65 3.22 1r81A1 ALA 157 H -0.00 0.10 -0.21 -0.55 8.40 7.74 1r81A1 ALA 157 HA -0.01 0.14 0.40 -0.75 4.34 4.12 1r81A1 ALA 157 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 1r81A1 ALA 158 H -0.00 0.35 -0.50 -0.55 8.40 7.70 1r81A1 ALA 158 HA -0.00 0.14 0.60 -0.75 4.34 4.32 1r81A1 ALA 158 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 1r81A1 VAL 159 H -0.01 0.32 -0.24 -0.55 8.24 7.76 1r81A1 VAL 159 HA -0.00 0.01 0.43 -0.75 4.13 3.81 1r81A1 VAL 159 HB -0.02 0.07 0.10 -0.04 2.12 2.23 1r81A1 VAL 159 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 1r81A1 VAL 159 HG23 -0.02 -0.03 0.02 -0.04 0.95 0.88 1r81A1 PRO 160 HA -0.01 0.06 0.42 -0.51 4.44 4.40 1r81A1 PRO 160 HB2 -0.01 0.03 -0.11 -0.04 2.28 2.16 1r81A1 PRO 160 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1r81A1 PRO 160 HG2 -0.01 0.03 -0.08 -0.04 2.03 1.94 1r81A1 PRO 160 HG3 0.01 -0.13 -0.05 -0.04 2.03 1.82 1r81A1 PRO 160 HD2 0.00 0.01 0.18 -0.04 3.68 3.83 1r81A1 PRO 160 HD3 0.00 0.25 0.25 -0.04 3.65 4.12 1r81A1 ARG 161 H -0.01 0.12 0.09 -0.55 8.46 8.11 1r81A1 ARG 161 HA -0.02 0.13 0.57 -0.75 4.34 4.26 1r81A1 ARG 161 HB2 -0.01 0.04 0.09 -0.04 1.90 1.98 1r81A1 ARG 161 HB3 -0.01 -0.05 0.20 -0.04 1.80 1.90 1r81A1 ARG 161 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 1r81A1 ARG 161 HG3 -0.01 -0.02 -0.18 -0.04 1.67 1.41 1r81A1 ARG 161 HD2 -0.02 0.04 0.01 -0.04 3.22 3.20 1r81A1 ARG 161 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.10 1r81A1 VAL 162 H -0.04 0.30 0.10 -0.55 8.24 8.05 1r81A1 VAL 162 HA -0.02 0.10 0.77 -0.75 4.13 4.22 1r81A1 VAL 162 HB -0.08 0.01 -0.03 -0.04 2.12 1.98 1r81A1 VAL 162 HG13 -0.06 0.01 -0.28 -0.04 0.97 0.60 1r81A1 VAL 162 HG23 -0.03 0.01 -0.18 -0.04 0.95 0.70 1r81A1 THR 163 H -0.02 0.12 0.11 -0.55 8.28 7.94 1r81A1 THR 163 HA -0.02 0.07 0.55 -0.75 4.39 4.23 1r81A1 THR 163 HB -0.01 -0.01 0.10 -0.04 4.32 4.35 1r81A1 THR 163 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 1r81A1 LEU 164 H -0.01 0.15 0.18 -0.55 8.37 8.15 1r81A1 LEU 164 HA 0.02 0.17 0.93 -0.75 4.35 4.71 1r81A1 LEU 164 HB2 0.02 0.03 0.04 -0.04 1.64 1.69 1r81A1 LEU 164 HB3 0.07 0.04 -0.01 -0.04 1.64 1.70 1r81A1 LEU 164 HG -0.01 0.08 -0.09 -0.04 1.64 1.59 1r81A1 LEU 164 HD13 0.08 -0.01 -0.21 -0.04 0.93 0.75 1r81A1 LEU 164 HD23 -0.03 0.01 -0.36 -0.04 0.89 0.47 1r81A1 GLY 165 H 0.02 0.13 0.13 -0.55 8.43 8.17 1r81A1 GLY 165 HA2 -0.00 0.04 0.50 -0.51 4.01 4.03 1r81A1 GLY 165 HA3 -0.00 0.07 0.34 -0.51 4.01 3.91 1r81A1 THR 166 H -0.01 0.05 0.16 -0.55 8.28 7.94 1r81A1 THR 166 HA -0.01 0.06 0.45 -0.75 4.39 4.13 1r81A1 THR 166 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 1r81A1 THR 166 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.16 1r81A1 GLY 167 H -0.02 0.10 0.18 -0.55 8.43 8.15 1r81A1 GLY 167 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 1r81A1 GLY 167 HA3 -0.02 0.12 0.45 -0.51 4.01 4.05 1r81A1 ARG 168 H -0.02 0.24 -0.14 -0.55 8.46 8.00 1r81A1 ARG 168 HA -0.05 0.31 1.10 -0.75 4.34 4.94 1r81A1 ARG 168 HB2 0.05 0.04 0.01 -0.04 1.90 1.95 1r81A1 ARG 168 HB3 0.05 -0.03 0.03 -0.04 1.80 1.81 1r81A1 ARG 168 HG2 -0.03 0.05 -0.07 -0.04 1.67 1.58 1r81A1 ARG 168 HG3 -0.01 0.08 -0.53 -0.04 1.67 1.16 1r81A1 ARG 168 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 1r81A1 ARG 168 HD3 0.03 -0.21 -0.02 -0.04 3.22 2.98 1r81A1 GLN 169 H -0.10 0.63 0.43 -0.55 8.47 8.89 1r81A1 GLN 169 HA -0.04 0.16 0.88 -0.75 4.36 4.61 1r81A1 GLN 169 HB2 -0.25 -0.02 0.06 -0.04 2.15 1.90 1r81A1 GLN 169 HB3 -0.16 0.03 -0.12 -0.04 2.02 1.73 1r81A1 GLN 169 HG2 -0.34 0.12 0.03 -0.04 2.40 2.17 1r81A1 GLN 169 HG3 -1.11 -0.08 -0.08 -0.04 2.39 1.08 1r81A1 GLN 169 HE21 -0.10 -0.00 -0.06 -0.04 6.97 6.77 1r81A1 GLN 169 HE22 -0.15 0.05 -0.11 -0.04 7.69 7.44 1r81A1 LEU 170 H -0.05 0.24 0.20 -0.55 8.37 8.21 1r81A1 LEU 170 HA 0.10 0.23 1.09 -0.75 4.35 5.01 1r81A1 LEU 170 HB2 0.06 0.01 -0.14 -0.04 1.64 1.53 1r81A1 LEU 170 HB3 -0.02 -0.00 0.06 -0.04 1.64 1.64 1r81A1 LEU 170 HG 0.03 0.02 -0.08 -0.04 1.64 1.57 1r81A1 LEU 170 HD13 -0.17 -0.00 -0.09 -0.04 0.93 0.63 1r81A1 LEU 170 HD23 -0.04 -0.02 -0.44 -0.04 0.89 0.35 1r81A1 SER 171 H -0.03 0.80 0.34 -0.55 8.46 9.02 1r81A1 SER 171 HA -0.02 0.15 0.96 -0.75 4.49 4.82 1r81A1 SER 171 HB2 -0.11 0.01 0.13 -0.04 3.95 3.94 1r81A1 SER 171 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.86 1r81A1 VAL 172 H -0.06 0.21 0.15 -0.55 8.24 7.99 1r81A1 VAL 172 HA -0.14 0.21 0.98 -0.75 4.13 4.43 1r81A1 VAL 172 HB -0.06 -0.02 0.16 -0.04 2.12 2.16 1r81A1 VAL 172 HG13 -0.07 -0.00 -0.09 -0.04 0.97 0.76 1r81A1 VAL 172 HG23 -0.05 0.02 -0.07 -0.04 0.95 0.81 1r81A1 LEU 173 H -0.32 0.75 0.27 -0.55 8.37 8.52 1r81A1 LEU 173 HA -0.18 0.15 0.97 -0.75 4.35 4.54 1r81A1 LEU 173 HB2 -0.85 -0.09 0.04 -0.04 1.64 0.70 1r81A1 LEU 173 HB3 -0.25 0.13 -0.02 -0.04 1.64 1.45 1r81A1 LEU 173 HG -0.43 -0.01 -0.14 -0.04 1.64 1.02 1r81A1 LEU 173 HD13 -0.11 0.05 -0.17 -0.04 0.93 0.66 1r81A1 LEU 173 HD23 -0.46 -0.06 -0.36 -0.04 0.89 -0.03 1r81A1 GLU 174 H -0.18 0.15 0.14 -0.55 8.60 8.16 1r81A1 GLU 174 HA -0.14 0.27 0.69 -0.75 4.29 4.35 1r81A1 GLU 174 HB2 -0.08 -0.04 0.11 -0.04 2.09 2.04 1r81A1 GLU 174 HB3 -0.25 -0.01 0.13 -0.04 1.99 1.83 1r81A1 GLU 174 HG2 -0.15 0.00 -0.19 -0.04 2.34 1.95 1r81A1 GLU 174 HG3 -0.06 0.02 0.12 -0.04 2.34 2.37 1r81A1 VAL 175 H -0.10 0.50 0.25 -0.55 8.24 8.34 1r81A1 VAL 175 HA -0.25 0.21 0.93 -0.75 4.13 4.27 1r81A1 VAL 175 HB 0.06 -0.09 -0.02 -0.04 2.12 2.03 1r81A1 VAL 175 HG13 0.13 0.06 -0.20 -0.04 0.97 0.92 1r81A1 VAL 175 HG23 0.06 0.01 -0.35 -0.04 0.95 0.63 1r81A1 ARG 176 H 0.03 -0.67 0.21 -0.55 8.46 7.48 1r81A1 ARG 176 HA 0.06 0.03 0.30 -0.75 4.34 3.97 1r81A1 ARG 176 HB2 0.09 0.26 -0.17 -0.04 1.90 2.04 1r81A1 ARG 176 HB3 0.14 -0.01 0.00 -0.04 1.80 1.89 1r81A1 ARG 176 HG2 0.07 0.01 0.11 -0.04 1.67 1.81 1r81A1 ARG 176 HG3 0.06 -0.03 0.14 -0.04 1.67 1.80 1r81A1 ARG 176 HD2 0.04 0.23 0.16 -0.04 3.22 3.61 1r81A1 ARG 176 HD3 0.04 -0.04 0.08 -0.04 3.22 3.26 1r81A1 ALA 177 H 0.07 -0.53 0.09 -0.55 8.40 7.47 1r81A1 ALA 177 HA 0.09 0.09 0.34 -0.75 4.34 4.11 1r81A1 ALA 177 HB3 0.20 0.09 0.18 -0.04 1.41 1.83 1r81A1 TYR 178 H 0.62 0.19 -0.00 -0.55 8.29 8.54 1r81A1 TYR 178 HA 0.02 0.09 0.22 -0.75 4.56 4.14 1r81A1 TYR 178 HB2 0.01 0.07 0.06 -0.04 3.06 3.16 1r81A1 TYR 178 HB3 0.01 -0.00 0.06 -0.04 2.98 3.01 1r81A1 TYR 178 HD2 0.01 -0.10 -0.00 -0.04 7.15 7.02 1r81A1 TYR 178 HE2 0.01 -0.01 -0.12 -0.04 6.85 6.69 1r81A1 CYS 196 HA -0.05 -0.03 0.28 -0.75 4.58 4.03 1r81A1 CYS 196 HB2 -0.04 -0.04 0.05 -0.04 2.97 2.90 1r81A1 CYS 196 HB3 -0.03 0.08 0.08 -0.04 2.97 3.06 1r81A1 GLU 197 H -0.06 0.17 0.10 -0.55 8.60 8.27 1r81A1 GLU 197 HA -0.16 0.09 0.36 -0.75 4.29 3.82 1r81A1 GLU 197 HB2 -0.02 -0.00 0.11 -0.04 2.09 2.15 1r81A1 GLU 197 HB3 0.03 0.03 -0.02 -0.04 1.99 2.00 1r81A1 GLU 197 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 1r81A1 GLU 197 HG3 0.16 0.01 0.03 -0.04 2.34 2.50 1r81A1 ARG 198 H -0.05 0.00 -0.49 -0.55 8.46 7.37 1r81A1 ARG 198 HA -0.00 0.07 0.38 -0.75 4.34 4.04 1r81A1 ARG 198 HB2 -0.03 0.05 -0.05 -0.04 1.90 1.83 1r81A1 ARG 198 HB3 -0.01 0.05 0.00 -0.04 1.80 1.81 1r81A1 ARG 198 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.66 1r81A1 ARG 198 HG3 -0.01 0.02 -0.02 -0.04 1.67 1.62 1r81A1 ARG 198 HD2 -0.04 0.00 -0.06 -0.04 3.22 3.09 1r81A1 ARG 198 HD3 -0.02 0.07 -0.01 -0.04 3.22 3.22 1r81A1 ARG 199 H -0.12 0.55 -0.26 -0.55 8.46 8.08 1r81A1 ARG 199 HA -0.03 0.05 0.36 -0.75 4.34 3.97 1r81A1 ARG 199 HB2 -0.11 0.01 0.11 -0.04 1.90 1.87 1r81A1 ARG 199 HB3 -0.32 0.11 0.10 -0.04 1.80 1.65 1r81A1 ARG 199 HG2 -0.04 -0.04 -0.25 -0.04 1.67 1.30 1r81A1 ARG 199 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.59 1r81A1 ARG 199 HD2 0.03 -0.02 -0.09 -0.04 3.22 3.11 1r81A1 ARG 199 HD3 -0.07 0.01 -0.02 -0.04 3.22 3.10 1r81A1 PHE 200 H -0.22 0.22 -0.23 -0.55 8.34 7.55 1r81A1 PHE 200 HA -0.11 0.03 0.34 -0.75 4.62 4.13 1r81A1 PHE 200 HB2 -0.09 0.18 0.10 -0.04 3.15 3.31 1r81A1 PHE 200 HB3 -0.10 -0.02 -0.08 -0.04 3.06 2.82 1r81A1 PHE 200 HD2 -0.31 0.01 -0.03 -0.04 7.28 6.91 1r81A1 PHE 200 HE2 -1.20 -0.00 -0.10 -0.04 7.38 6.03 1r81A1 PHE 200 HZ -0.05 -0.01 -0.10 -0.04 7.32 7.12 1r81A1 LEU 201 H 0.09 0.24 -0.31 -0.55 8.37 7.84 1r81A1 LEU 201 HA 0.04 0.03 0.41 -0.75 4.35 4.07 1r81A1 LEU 201 HB2 0.03 0.19 0.11 -0.04 1.64 1.93 1r81A1 LEU 201 HB3 0.02 -0.01 0.04 -0.04 1.64 1.65 1r81A1 LEU 201 HG 0.05 0.01 0.00 -0.04 1.64 1.66 1r81A1 LEU 201 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1r81A1 LEU 201 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1r81A1 SER 202 H 0.05 0.31 -0.38 -0.55 8.46 7.89 1r81A1 SER 202 HA 0.04 0.19 0.91 -0.75 4.49 4.88 1r81A1 SER 202 HB2 0.03 -0.04 0.10 -0.04 3.95 4.00 1r81A1 SER 202 HB3 0.02 -0.06 0.00 -0.04 3.93 3.86 1r81A1 GLU 203 H 0.11 0.24 -0.07 -0.55 8.60 8.33 1r81A1 GLU 203 HA 0.12 0.21 1.01 -0.75 4.29 4.88 1r81A1 GLU 203 HB2 0.23 -0.04 -0.02 -0.04 2.09 2.22 1r81A1 GLU 203 HB3 0.27 -0.05 -0.00 -0.04 1.99 2.16 1r81A1 GLU 203 HG2 0.11 0.00 -0.18 -0.04 2.34 2.24 1r81A1 GLU 203 HG3 0.09 0.33 -0.02 -0.04 2.34 2.70 1r81A1 VAL 204 H 0.12 0.53 0.14 -0.55 8.24 8.48 1r81A1 VAL 204 HA 0.12 0.20 0.87 -0.75 4.13 4.56 1r81A1 VAL 204 HB 0.12 0.01 0.06 -0.04 2.12 2.27 1r81A1 VAL 204 HG13 0.27 -0.02 -0.33 -0.04 0.97 0.85 1r81A1 VAL 204 HG23 0.04 -0.02 -0.14 -0.04 0.95 0.79 1r81A1 ASP 205 H 0.08 0.60 0.38 -0.55 8.40 8.92 1r81A1 ASP 205 HA -0.10 0.15 0.86 -0.75 4.63 4.79 1r81A1 ASP 205 HB2 0.11 0.03 0.21 -0.04 2.71 3.03 1r81A1 ASP 205 HB3 -0.23 -0.04 0.09 -0.04 2.70 2.48 1r81A1 TYR 206 H 0.14 0.36 0.37 -0.55 8.29 8.61 1r81A1 TYR 206 HA 0.02 0.15 1.00 -0.75 4.56 4.98 1r81A1 TYR 206 HB2 0.02 -0.04 0.01 -0.04 3.06 3.01 1r81A1 TYR 206 HB3 0.06 0.06 -0.01 -0.04 2.98 3.05 1r81A1 TYR 206 HD2 0.07 0.01 -0.26 -0.04 7.15 6.93 1r81A1 TYR 206 HE2 0.18 -0.01 -0.21 -0.04 6.85 6.77 1r81A1 LEU 207 H 0.09 0.73 0.30 -0.55 8.37 8.94 1r81A1 LEU 207 HA -0.05 0.24 1.01 -0.75 4.35 4.79 1r81A1 LEU 207 HB2 -0.15 -0.00 0.00 -0.04 1.64 1.44 1r81A1 LEU 207 HB3 -0.26 -0.00 -0.11 -0.04 1.64 1.23 1r81A1 LEU 207 HG -0.31 -0.01 -0.27 -0.04 1.64 1.01 1r81A1 LEU 207 HD13 -0.63 -0.01 -0.09 -0.04 0.93 0.15 1r81A1 LEU 207 HD23 -0.77 0.01 -0.05 -0.04 0.89 0.05 1r81A1 VAL 208 H 0.00 0.71 0.33 -0.55 8.24 8.73 1r81A1 VAL 208 HA 0.04 0.16 0.96 -0.75 4.13 4.54 1r81A1 VAL 208 HB 0.11 -0.00 0.15 -0.04 2.12 2.33 1r81A1 VAL 208 HG13 0.20 -0.00 -0.18 -0.04 0.97 0.94 1r81A1 VAL 208 HG23 0.34 -0.01 -0.24 -0.04 0.95 1.00 1r81A1 CYS 209 H -0.42 0.81 0.34 -0.55 8.50 8.68 1r81A1 CYS 209 HA -0.20 0.16 0.99 -0.75 4.58 4.77 1r81A1 CYS 209 HB2 -1.60 -0.02 0.11 -0.04 2.97 1.42 1r81A1 CYS 209 HB3 -0.39 -0.02 -0.00 -0.04 2.97 2.52 1r81A1 VAL 210 H -0.10 0.55 0.30 -0.55 8.24 8.45 1r81A1 VAL 210 HA -0.06 0.34 0.95 -0.75 4.13 4.60 1r81A1 VAL 210 HB 0.05 0.01 0.17 -0.04 2.12 2.30 1r81A1 VAL 210 HG13 -0.75 -0.03 -0.27 -0.04 0.97 -0.12 1r81A1 VAL 210 HG23 0.11 0.01 -0.20 -0.04 0.95 0.83 1r81A1 ASP 211 H 0.10 0.35 0.25 -0.55 8.40 8.56 1r81A1 ASP 211 HA -0.04 0.03 0.67 -0.75 4.63 4.54 1r81A1 ASP 211 HB2 0.00 0.08 0.10 -0.04 2.71 2.85 1r81A1 ASP 211 HB3 -0.06 -0.10 0.01 -0.04 2.70 2.50 1r81A1 VAL 212 H -0.11 0.10 0.22 -0.55 8.24 7.90 1r81A1 VAL 212 HA -0.54 0.23 0.58 -0.75 4.13 3.64 1r81A1 VAL 212 HB -0.18 0.04 0.07 -0.04 2.12 2.01 1r81A1 VAL 212 HG13 0.07 -0.03 0.06 -0.04 0.97 1.03 1r81A1 VAL 212 HG23 -0.20 -0.00 -0.10 -0.04 0.95 0.60 1r81A1 ASP 213 H -0.18 0.02 -0.04 -0.55 8.40 7.65 1r81A1 ASP 213 HA -0.51 0.16 0.64 -0.75 4.63 4.17 1r81A1 ASP 213 HB2 -0.92 0.05 0.22 -0.04 2.71 2.02 1r81A1 ASP 213 HB3 -1.59 -0.03 0.13 -0.04 2.70 1.18 1r81A1 MET 214 H 0.07 0.72 -0.24 -0.55 8.47 8.48 1r81A1 MET 214 HA -0.24 0.15 0.81 -0.75 4.52 4.49 1r81A1 MET 214 HB2 -0.23 0.07 -0.18 -0.04 2.15 1.77 1r81A1 MET 214 HB3 -1.34 0.01 -0.04 -0.04 2.03 0.62 1r81A1 MET 214 HG2 -0.20 -0.27 -0.86 -0.04 2.63 1.26 1r81A1 MET 214 HG3 -0.33 0.05 -0.20 -0.04 2.56 2.03 1r81A1 MET 214 HE3 -0.65 0.01 -0.28 -0.04 2.10 1.14 1r81A1 GLU 215 H -0.37 0.53 0.26 -0.55 8.60 8.47 1r81A1 GLU 215 HA 0.10 0.14 0.63 -0.75 4.29 4.40 1r81A1 GLU 215 HB2 0.09 0.07 0.02 -0.04 2.09 2.22 1r81A1 GLU 215 HB3 0.06 -0.01 -0.26 -0.04 1.99 1.74 1r81A1 GLU 215 HG2 -0.05 0.01 -0.16 -0.04 2.34 2.09 1r81A1 GLU 215 HG3 -0.01 0.01 -0.41 -0.04 2.34 1.89 1r81A1 PHE 216 H 0.38 0.15 0.11 -0.55 8.34 8.43 1r81A1 PHE 216 HA 0.22 0.19 0.90 -0.75 4.62 5.18 1r81A1 PHE 216 HB2 0.17 -0.01 -0.12 -0.04 3.15 3.16 1r81A1 PHE 216 HB3 0.11 0.10 -0.00 -0.04 3.06 3.23 1r81A1 PHE 216 HD2 -0.05 0.07 -0.06 -0.04 7.28 7.20 1r81A1 PHE 216 HE2 -0.61 0.00 -0.08 -0.04 7.38 6.65 1r81A1 PHE 216 HZ -0.88 -0.01 -0.09 -0.04 7.32 6.29 1r81A1 ARG 217 H -0.04 0.68 0.30 -0.55 8.46 8.85 1r81A1 ARG 217 HA -0.11 0.15 0.88 -0.75 4.34 4.50 1r81A1 ARG 217 HB2 -0.12 0.08 -0.09 -0.04 1.90 1.72 1r81A1 ARG 217 HB3 -0.10 -0.04 0.07 -0.04 1.80 1.68 1r81A1 ARG 217 HG2 -0.00 0.01 -0.09 -0.04 1.67 1.54 1r81A1 ARG 217 HG3 -0.03 -0.01 -0.49 -0.04 1.67 1.09 1r81A1 ARG 217 HD2 -0.03 -0.03 -0.11 -0.04 3.22 3.00 1r81A1 ARG 217 HD3 -0.09 -0.05 -0.17 -0.04 3.22 2.87 1r81A1 ASP 218 H -0.24 0.39 0.33 -0.55 8.40 8.33 1r81A1 ASP 218 HA -0.27 0.12 0.51 -0.75 4.63 4.24 1r81A1 ASP 218 HB2 -0.11 0.16 -0.32 -0.04 2.71 2.40 1r81A1 ASP 218 HB3 -0.05 -0.03 -0.17 -0.04 2.70 2.41 1r81A1 HIS 219 H 0.20 0.08 0.11 -0.55 8.41 8.25 1r81A1 HIS 219 HA 0.15 0.19 0.43 -0.75 4.63 4.65 1r81A1 HIS 219 HB2 0.10 0.05 0.12 -0.04 3.26 3.50 1r81A1 HIS 219 HB3 0.09 -0.06 0.11 -0.04 3.20 3.30 1r81A1 HIS 219 HD2 0.17 -0.02 -0.24 -0.04 6.97 6.84 1r81A1 HIS 219 HE1 0.02 0.03 -0.06 -0.04 7.75 7.70 1r81A1 VAL 220 H -0.27 0.72 0.23 -0.55 8.24 8.36 1r81A1 VAL 220 HA 0.08 0.05 0.68 -0.75 4.13 4.19 1r81A1 VAL 220 HB 0.30 0.02 0.11 -0.04 2.12 2.50 1r81A1 VAL 220 HG13 0.42 -0.01 -0.10 -0.04 0.97 1.23 1r81A1 VAL 220 HG23 0.30 0.05 -0.20 -0.04 0.95 1.05 1r81A1 GLY 221 H -0.28 0.10 -0.02 -0.55 8.43 7.69 1r81A1 GLY 221 HA2 -0.49 0.22 1.00 -0.51 4.01 4.23 1r81A1 GLY 221 HA3 -0.32 0.01 0.32 -0.51 4.01 3.51 1r81A1 VAL 222 H -0.37 0.23 0.07 -0.55 8.24 7.62 1r81A1 VAL 222 HA -0.74 0.11 0.27 -0.75 4.13 3.01 1r81A1 VAL 222 HB -1.64 0.08 0.04 -0.04 2.12 0.56 1r81A1 VAL 222 HG13 -0.98 0.02 -0.03 -0.04 0.97 -0.05 1r81A1 VAL 222 HG23 -0.18 0.02 -0.25 -0.04 0.95 0.49 1r81A1 GLU 223 H -0.35 -0.03 -0.60 -0.55 8.60 7.08 1r81A1 GLU 223 HA -0.35 0.12 0.32 -0.75 4.29 3.62 1r81A1 GLU 223 HB2 -0.97 0.05 -0.03 -0.04 2.09 1.09 1r81A1 GLU 223 HB3 -0.91 -0.09 -0.05 -0.04 1.99 0.90 1r81A1 GLU 223 HG2 -0.50 0.14 -0.36 -0.04 2.34 1.58 1r81A1 GLU 223 HG3 -0.98 -0.01 -0.17 -0.04 2.34 1.14 1r81A1 ILE 224 H -0.49 0.33 -0.38 -0.55 8.25 7.16 1r81A1 ILE 224 HA -0.61 0.14 0.48 -0.75 4.18 3.44 1r81A1 ILE 224 HB -1.17 -0.02 -0.09 -0.04 1.89 0.57 1r81A1 ILE 224 HG12 -0.45 0.20 -0.09 -0.04 1.49 1.12 1r81A1 ILE 224 HG13 -0.56 0.02 -0.59 -0.04 1.21 0.04 1r81A1 ILE 224 HG23 -0.63 -0.01 -0.10 -0.04 0.93 0.14 1r81A1 ILE 224 HD13 -0.10 -0.02 -0.21 -0.04 0.88 0.51 1r81A1 LEU 225 H -0.59 0.22 -0.32 -0.55 8.37 7.13 1r81A1 LEU 225 HA -0.37 -0.02 0.33 -0.75 4.35 3.54 1r81A1 LEU 225 HB2 -1.05 0.12 0.05 -0.04 1.64 0.71 1r81A1 LEU 225 HB3 -1.32 -0.01 -0.09 -0.04 1.64 0.18 1r81A1 LEU 225 HG -0.72 -0.10 -0.06 -0.04 1.64 0.72 1r81A1 LEU 225 HD13 -0.93 -0.00 -0.10 -0.04 0.93 -0.14 1r81A1 LEU 225 HD23 -0.44 0.00 -0.20 -0.04 0.89 0.21 1r81A1 THR 226 H 0.06 0.29 0.15 -0.55 8.28 8.23 1r81A1 THR 226 HA 0.18 0.12 0.43 -0.75 4.39 4.36 1r81A1 THR 226 HB 0.03 0.24 -0.46 -0.04 4.32 4.09 1r81A1 THR 226 HG23 0.20 -0.04 -0.40 -0.04 1.22 0.94 1r81A1 PRO 227 HA 0.17 -0.08 0.62 -0.51 4.44 4.64 1r81A1 PRO 227 HB2 0.10 0.06 0.17 -0.04 2.28 2.58 1r81A1 PRO 227 HB3 0.08 -0.01 0.15 -0.04 2.02 2.21 1r81A1 PRO 227 HG2 0.10 0.10 0.12 -0.04 2.03 2.31 1r81A1 PRO 227 HG3 0.12 0.03 0.11 -0.04 2.03 2.24 1r81A1 PRO 227 HD2 0.13 0.17 0.23 -0.04 3.68 4.17 1r81A1 PRO 227 HD3 0.17 0.16 0.17 -0.04 3.65 4.11 1r81A1 LEU 228 H 0.15 0.17 -0.07 -0.55 8.37 8.08 1r81A1 LEU 228 HA 0.04 0.27 0.93 -0.75 4.35 4.84 1r81A1 LEU 228 HB2 0.06 0.00 -0.14 -0.04 1.64 1.52 1r81A1 LEU 228 HB3 0.08 -0.06 0.11 -0.04 1.64 1.73 1r81A1 LEU 228 HG 0.01 -0.02 -0.22 -0.04 1.64 1.36 1r81A1 LEU 228 HD13 -0.03 0.03 0.04 -0.04 0.93 0.93 1r81A1 LEU 228 HD23 0.09 0.03 -0.15 -0.04 0.89 0.81 1r81A1 PHE 229 H -0.23 0.68 0.33 -0.55 8.34 8.56 1r81A1 PHE 229 HA 0.00 0.29 1.07 -0.75 4.62 5.23 1r81A1 PHE 229 HB2 -0.10 0.05 -0.05 -0.04 3.15 3.01 1r81A1 PHE 229 HB3 -0.05 -0.01 -0.24 -0.04 3.06 2.73 1r81A1 PHE 229 HD2 -0.10 0.03 -0.40 -0.04 7.28 6.77 1r81A1 PHE 229 HE2 -0.05 -0.00 -0.32 -0.04 7.38 6.97 1r81A1 PHE 229 HZ 0.21 -0.00 -0.28 -0.04 7.32 7.21 1r81A1 GLY 230 H 0.13 0.39 0.38 -0.55 8.43 8.79 1r81A1 GLY 230 HA2 0.03 0.18 0.94 -0.51 4.01 4.65 1r81A1 GLY 230 HA3 -0.22 0.01 0.35 -0.51 4.01 3.64 1r81A1 THR 231 H 0.19 0.22 0.25 -0.55 8.28 8.40 1r81A1 THR 231 HA -0.03 0.15 1.06 -0.75 4.39 4.82 1r81A1 THR 231 HB 0.10 -0.06 0.09 -0.04 4.32 4.41 1r81A1 THR 231 HG23 -0.02 0.05 -0.26 -0.04 1.22 0.95 1r81A1 LEU 232 H -0.07 0.69 0.16 -0.55 8.37 8.60 1r81A1 LEU 232 HA 0.00 0.05 0.46 -0.75 4.35 4.11 1r81A1 LEU 232 HB2 -0.08 -0.06 0.10 -0.04 1.64 1.56 1r81A1 LEU 232 HB3 0.09 0.01 -0.01 -0.04 1.64 1.69 1r81A1 LEU 232 HG -0.26 0.11 -0.05 -0.04 1.64 1.41 1r81A1 LEU 232 HD13 -0.19 -0.01 -0.03 -0.04 0.93 0.65 1r81A1 LEU 232 HD23 -0.51 -0.01 -0.12 -0.04 0.89 0.22 1r81A1 HIS 233 H 0.21 0.66 0.37 -0.55 8.41 9.11 1r81A1 HIS 233 HA 0.15 0.08 0.43 -0.75 4.63 4.53 1r81A1 HIS 233 HB2 0.23 0.09 -0.12 -0.04 3.26 3.42 1r81A1 HIS 233 HB3 0.35 -0.08 0.09 -0.04 3.20 3.52 1r81A1 HIS 233 HD2 0.18 0.00 -0.08 -0.04 6.97 7.02 1r81A1 HIS 233 HE1 0.06 0.06 -0.03 -0.04 7.75 7.79 1r81A1 PRO 234 HA 0.51 0.08 0.49 -0.51 4.44 5.01 1r81A1 PRO 234 HB2 -0.82 -0.05 0.11 -0.04 2.28 1.49 1r81A1 PRO 234 HB3 0.13 0.24 0.32 -0.04 2.02 2.67 1r81A1 PRO 234 HG2 -0.26 -0.06 0.06 -0.04 2.03 1.73 1r81A1 PRO 234 HG3 -0.24 0.05 0.07 -0.04 2.03 1.87 1r81A1 PRO 234 HD2 -0.59 -0.05 0.24 -0.04 3.68 3.23 1r81A1 PRO 234 HD3 -0.03 0.39 0.31 -0.04 3.65 4.28 1r81A1 GLY 235 H 0.83 0.06 -0.34 -0.55 8.43 8.44 1r81A1 GLY 235 HA2 -0.13 0.24 0.77 -0.51 4.01 4.38 1r81A1 GLY 235 HA3 -0.15 0.02 0.27 -0.51 4.01 3.64 1r81A1 PHE 236 H 0.39 0.33 -0.18 -0.55 8.34 8.33 1r81A1 PHE 236 HA -0.01 0.23 0.86 -0.75 4.62 4.95 1r81A1 PHE 236 HB2 -0.07 0.02 -0.01 -0.04 3.15 3.04 1r81A1 PHE 236 HB3 0.10 0.02 0.08 -0.04 3.06 3.21 1r81A1 PHE 236 HD2 -0.41 -0.05 -0.18 -0.04 7.28 6.59 1r81A1 PHE 236 HE2 -0.53 0.08 -0.04 -0.04 7.38 6.84 1r81A1 PHE 236 HZ -0.36 0.01 -0.03 -0.04 7.32 6.91 1r81A1 TYR 237 H 0.36 0.21 -0.01 -0.55 8.29 8.30 1r81A1 TYR 237 HA 0.29 0.06 0.38 -0.75 4.56 4.53 1r81A1 TYR 237 HB2 0.25 -0.00 0.08 -0.04 3.06 3.35 1r81A1 TYR 237 HB3 0.24 0.11 0.04 -0.04 2.98 3.32 1r81A1 TYR 237 HD2 0.31 0.01 -0.13 -0.04 7.15 7.31 1r81A1 TYR 237 HE2 0.45 0.06 -0.00 -0.04 6.85 7.32 1r81A1 GLY 238 H -0.31 0.03 -0.48 -0.55 8.43 7.12 1r81A1 GLY 238 HA2 0.12 0.23 0.81 -0.51 4.01 4.66 1r81A1 GLY 238 HA3 -0.14 -0.04 0.24 -0.51 4.01 3.56 1r81A1 SER 239 H 0.18 0.43 -0.31 -0.55 8.46 8.21 1r81A1 SER 239 HA -0.02 0.09 0.69 -0.75 4.49 4.50 1r81A1 SER 239 HB2 0.37 0.09 0.00 -0.04 3.95 4.37 1r81A1 SER 239 HB3 0.03 -0.02 0.04 -0.04 3.93 3.94 1r81A1 SER 240 H -0.12 0.06 0.15 -0.55 8.46 8.01 1r81A1 SER 240 HA -0.19 0.20 0.58 -0.75 4.49 4.33 1r81A1 SER 240 HB2 -0.13 0.01 0.11 -0.04 3.95 3.89 1r81A1 SER 240 HB3 -0.09 0.08 0.10 -0.04 3.93 3.98 1r81A1 ARG 241 H -0.35 0.21 0.11 -0.55 8.46 7.87 1r81A1 ARG 241 HA -1.76 0.04 0.23 -0.75 4.34 2.09 1r81A1 ARG 241 HB2 -0.05 0.19 -0.07 -0.04 1.90 1.94 1r81A1 ARG 241 HB3 -0.16 0.09 -0.04 -0.04 1.80 1.65 1r81A1 ARG 241 HG2 -0.13 -0.11 0.08 -0.04 1.67 1.47 1r81A1 ARG 241 HG3 -0.12 -0.06 0.03 -0.04 1.67 1.48 1r81A1 ARG 241 HD2 -0.02 -0.09 -0.06 -0.04 3.22 3.00 1r81A1 ARG 241 HD3 0.01 0.16 -0.28 -0.04 3.22 3.07 1r81A1 GLU 242 H -0.20 0.02 -0.22 -0.55 8.60 7.66 1r81A1 GLU 242 HA -0.07 0.13 0.43 -0.75 4.29 4.03 1r81A1 GLU 242 HB2 -0.09 -0.08 0.02 -0.04 2.09 1.91 1r81A1 GLU 242 HB3 -0.04 -0.00 0.03 -0.04 1.99 1.94 1r81A1 GLU 242 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.24 1r81A1 GLU 242 HG3 -0.03 0.08 0.07 -0.04 2.34 2.42 1r81A1 ALA 243 H -0.23 0.30 -0.40 -0.55 8.40 7.52 1r81A1 ALA 243 HA -0.02 0.10 0.57 -0.75 4.34 4.25 1r81A1 ALA 243 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.38 1r81A1 PHE 244 H -0.27 0.36 -0.30 -0.55 8.34 7.58 1r81A1 PHE 244 HA -0.46 -0.07 0.35 -0.75 4.62 3.68 1r81A1 PHE 244 HB2 -0.70 0.29 0.09 -0.04 3.15 2.79 1r81A1 PHE 244 HB3 -0.98 -0.13 -0.09 -0.04 3.06 1.82 1r81A1 PHE 244 HD2 -0.22 0.00 -0.16 -0.04 7.28 6.86 1r81A1 PHE 244 HE2 0.09 0.14 -0.34 -0.04 7.38 7.23 1r81A1 PHE 244 HZ 0.13 0.11 -0.12 -0.04 7.32 7.40 1r81A1 THR 245 H -1.11 0.04 0.07 -0.55 8.28 6.74 1r81A1 THR 245 HA -0.01 0.26 0.61 -0.75 4.39 4.49 1r81A1 THR 245 HB 0.32 -0.04 0.15 -0.04 4.32 4.71 1r81A1 THR 245 HG23 0.06 0.02 0.02 -0.04 1.22 1.27 1r81A1 TYR 246 H 0.01 0.38 -0.63 -0.55 8.29 7.50 1r81A1 TYR 246 HA 0.22 -0.03 0.36 -0.75 4.56 4.36 1r81A1 TYR 246 HB2 0.09 0.13 -0.13 -0.04 3.06 3.11 1r81A1 TYR 246 HB3 0.06 0.04 0.04 -0.04 2.98 3.08 1r81A1 TYR 246 HD2 0.15 0.04 -0.10 -0.04 7.15 7.20 1r81A1 TYR 246 HE2 0.07 0.09 0.02 -0.04 6.85 6.99 1r81A1 GLU 247 H 0.15 0.21 0.10 -0.55 8.60 8.52 1r81A1 GLU 247 HA 0.09 -0.02 0.55 -0.75 4.29 4.15 1r81A1 GLU 247 HB2 -0.01 -0.16 0.05 -0.04 2.09 1.93 1r81A1 GLU 247 HB3 0.01 0.26 -0.21 -0.04 1.99 2.01 1r81A1 GLU 247 HG2 -0.02 -0.09 -0.13 -0.04 2.34 2.06 1r81A1 GLU 247 HG3 0.09 0.12 -0.31 -0.04 2.34 2.20 1r81A1 ARG 248 H 0.10 0.09 0.15 -0.55 8.46 8.24 1r81A1 ARG 248 HA 0.28 0.30 0.78 -0.75 4.34 4.95 1r81A1 ARG 248 HB2 0.09 -0.05 0.03 -0.04 1.90 1.93 1r81A1 ARG 248 HB3 0.15 -0.02 0.10 -0.04 1.80 1.99 1r81A1 ARG 248 HG2 0.12 0.15 -0.12 -0.04 1.67 1.77 1r81A1 ARG 248 HG3 0.09 -0.00 -0.02 -0.04 1.67 1.70 1r81A1 ARG 248 HD2 0.14 -0.11 -0.04 -0.04 3.22 3.17 1r81A1 ARG 248 HD3 0.18 0.08 -0.45 -0.04 3.22 2.99 1r81A1 ARG 249 H 0.09 -0.03 -0.08 -0.55 8.46 7.89 1r81A1 ARG 249 HA -0.07 0.25 0.73 -0.75 4.34 4.50 1r81A1 ARG 249 HB2 -0.02 -0.08 0.11 -0.04 1.90 1.87 1r81A1 ARG 249 HB3 -0.06 -0.02 0.01 -0.04 1.80 1.69 1r81A1 ARG 249 HG2 -0.03 0.09 0.00 -0.04 1.67 1.69 1r81A1 ARG 249 HG3 -0.00 -0.07 -0.02 -0.04 1.67 1.53 1r81A1 ARG 249 HD2 -0.04 0.04 -0.01 -0.04 3.22 3.18 1r81A1 ARG 249 HD3 -0.03 0.05 0.01 -0.04 3.22 3.20 1r81A1 PRO 250 HA -1.14 0.13 0.31 -0.51 4.44 3.23 1r81A1 PRO 250 HB2 -0.28 0.01 -0.01 -0.04 2.28 1.95 1r81A1 PRO 250 HB3 -0.50 0.05 0.06 -0.04 2.02 1.59 1r81A1 PRO 250 HG2 -0.28 0.02 0.07 -0.04 2.03 1.80 1r81A1 PRO 250 HG3 -0.96 0.07 0.03 -0.04 2.03 1.13 1r81A1 PRO 250 HD2 -0.21 0.05 0.21 -0.04 3.68 3.69 1r81A1 PRO 250 HD3 -0.23 0.42 0.40 -0.04 3.65 4.19 1r81A1 GLN 251 H -0.14 0.00 -0.50 -0.55 8.47 7.28 1r81A1 GLN 251 HA -0.07 0.13 0.41 -0.75 4.36 4.07 1r81A1 GLN 251 HB2 -0.06 -0.07 -0.05 -0.04 2.15 1.93 1r81A1 GLN 251 HB3 -0.04 0.07 0.02 -0.04 2.02 2.03 1r81A1 GLN 251 HG2 -0.05 0.05 -0.01 -0.04 2.40 2.35 1r81A1 GLN 251 HG3 -0.06 0.04 -0.03 -0.04 2.39 2.30 1r81A1 GLN 251 HE21 -0.08 -0.00 -0.01 -0.04 6.97 6.84 1r81A1 GLN 251 HE22 -0.06 0.03 -0.03 -0.04 7.69 7.59 1r81A1 SER 252 H -0.04 0.47 -0.37 -0.55 8.46 7.97 1r81A1 SER 252 HA 0.01 0.17 0.73 -0.75 4.49 4.64 1r81A1 SER 252 HB2 -0.01 -0.00 -0.09 -0.04 3.95 3.81 1r81A1 SER 252 HB3 0.02 0.16 0.01 -0.04 3.93 4.08 1r81A1 GLN 253 H 0.06 0.16 0.12 -0.55 8.47 8.26 1r81A1 GLN 253 HA 0.05 0.19 0.40 -0.75 4.36 4.25 1r81A1 GLN 253 HB2 0.15 -0.05 0.06 -0.04 2.15 2.27 1r81A1 GLN 253 HB3 0.08 0.04 0.09 -0.04 2.02 2.19 1r81A1 GLN 253 HG2 0.05 -0.02 0.07 -0.04 2.40 2.45 1r81A1 GLN 253 HG3 0.04 0.00 0.11 -0.04 2.39 2.50 1r81A1 GLN 253 HE21 0.01 0.03 -0.09 -0.04 6.97 6.87 1r81A1 GLN 253 HE22 0.02 0.05 -0.12 -0.04 7.69 7.60 1r81A1 ALA 254 H -0.06 -0.07 -0.39 -0.55 8.40 7.33 1r81A1 ALA 254 HA -0.11 0.21 0.54 -0.75 4.34 4.22 1r81A1 ALA 254 HB3 -0.55 -0.03 -0.14 -0.04 1.41 0.65 1r81A1 TYR 255 H 0.11 0.35 -0.66 -0.55 8.29 7.54 1r81A1 TYR 255 HA -0.03 0.05 0.15 -0.75 4.56 3.98 1r81A1 TYR 255 HB2 -0.02 0.13 -0.10 -0.04 3.06 3.03 1r81A1 TYR 255 HB3 -0.03 0.09 -0.01 -0.04 2.98 2.99 1r81A1 TYR 255 HD2 -0.01 -0.04 -0.41 -0.04 7.15 6.66 1r81A1 TYR 255 HE2 0.01 0.04 -0.14 -0.04 6.85 6.72 1r81A1 ILE 256 H -0.22 0.55 0.15 -0.55 8.25 8.17 1r81A1 ILE 256 HA -0.48 0.15 0.75 -0.75 4.18 3.85 1r81A1 ILE 256 HB -0.24 -0.08 0.06 -0.04 1.89 1.59 1r81A1 ILE 256 HG12 -0.32 0.07 -0.12 -0.04 1.49 1.08 1r81A1 ILE 256 HG13 -0.28 0.19 -0.39 -0.04 1.21 0.69 1r81A1 ILE 256 HG23 -0.29 0.04 -0.20 -0.04 0.93 0.44 1r81A1 ILE 256 HD13 -0.83 -0.06 -0.18 -0.04 0.88 -0.23 1r81A1 PRO 257 HA -0.06 0.09 0.47 -0.51 4.44 4.43 1r81A1 PRO 257 HB2 -0.01 -0.10 0.03 -0.04 2.28 2.16 1r81A1 PRO 257 HB3 0.01 0.06 0.07 -0.04 2.02 2.13 1r81A1 PRO 257 HG2 -0.10 -0.04 -0.03 -0.04 2.03 1.82 1r81A1 PRO 257 HG3 -0.10 0.07 -0.00 -0.04 2.03 1.96 1r81A1 PRO 257 HD2 -0.34 0.14 0.14 -0.04 3.68 3.58 1r81A1 PRO 257 HD3 -0.77 0.16 -0.02 -0.04 3.65 2.99 1r81A1 LYS 258 H 0.05 0.11 0.16 -0.55 8.42 8.18 1r81A1 LYS 258 HA 0.05 0.22 0.34 -0.75 4.32 4.18 1r81A1 LYS 258 HB2 0.03 -0.06 0.11 -0.04 1.87 1.91 1r81A1 LYS 258 HB3 0.01 -0.02 0.05 -0.04 1.79 1.80 1r81A1 LYS 258 HG2 0.06 -0.02 0.11 -0.04 1.46 1.57 1r81A1 LYS 258 HG3 0.03 -0.03 0.07 -0.04 1.46 1.49 1r81A1 LYS 258 HD2 0.00 -0.11 0.15 -0.04 1.69 1.69 1r81A1 LYS 258 HD3 0.04 0.10 0.07 -0.04 1.68 1.84 1r81A1 LYS 258 HE2 0.02 0.31 0.12 -0.04 2.99 3.40 1r81A1 LYS 258 HE3 0.06 -0.05 0.04 -0.04 2.99 2.99 1r81A1 ASP 259 H 0.01 -0.01 -0.38 -0.55 8.40 7.47 1r81A1 ASP 259 HA 0.00 0.19 0.76 -0.75 4.63 4.83 1r81A1 ASP 259 HB2 0.00 0.02 0.13 -0.04 2.71 2.82 1r81A1 ASP 259 HB3 0.01 -0.04 0.00 -0.04 2.70 2.63 1r81A1 GLU 260 H 0.02 0.50 -0.33 -0.55 8.60 8.25 1r81A1 GLU 260 HA 0.01 0.17 0.88 -0.75 4.29 4.60 1r81A1 GLU 260 HB2 -0.07 0.07 -0.02 -0.04 2.09 2.03 1r81A1 GLU 260 HB3 -0.06 -0.02 0.01 -0.04 1.99 1.88 1r81A1 GLU 260 HG2 -0.03 0.05 -0.05 -0.04 2.34 2.26 1r81A1 GLU 260 HG3 -0.04 -0.13 -0.26 -0.04 2.34 1.88 1r81A1 GLY 261 H 0.04 0.08 0.02 -0.55 8.43 8.02 1r81A1 GLY 261 HA2 0.13 -0.04 0.34 -0.51 4.01 3.93 1r81A1 GLY 261 HA3 0.45 0.25 0.81 -0.51 4.01 5.01 1r81A1 ASP 262 H 0.16 0.10 0.14 -0.55 8.40 8.25 1r81A1 ASP 262 HA -0.08 0.19 0.85 -0.75 4.63 4.83 1r81A1 ASP 262 HB2 0.20 -0.04 0.14 -0.04 2.71 2.97 1r81A1 ASP 262 HB3 -0.23 -0.01 0.02 -0.04 2.70 2.44 1r81A1 PHE 263 H 0.09 0.15 0.16 -0.55 8.34 8.18 1r81A1 PHE 263 HA 0.13 0.26 0.66 -0.75 4.62 4.92 1r81A1 PHE 263 HB2 -0.85 -0.04 -0.20 -0.04 3.15 2.02 1r81A1 PHE 263 HB3 -0.24 -0.03 -0.03 -0.04 3.06 2.72 1r81A1 PHE 263 HD2 0.22 0.03 -0.07 -0.04 7.28 7.41 1r81A1 PHE 263 HE2 0.15 0.01 -0.07 -0.04 7.38 7.43 1r81A1 PHE 263 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.16 1r81A1 TYR 264 H -0.33 0.23 0.01 -0.55 8.29 7.65 1r81A1 TYR 264 HA -0.37 0.20 0.88 -0.75 4.56 4.52 1r81A1 TYR 264 HB2 -1.83 0.06 -0.03 -0.04 3.06 1.22 1r81A1 TYR 264 HB3 -0.57 -0.08 0.11 -0.04 2.98 2.41 1r81A1 TYR 264 HD2 -0.58 -0.04 -0.15 -0.04 7.15 6.35 1r81A1 TYR 264 HE2 -0.20 -0.02 -0.26 -0.04 6.85 6.32 1r81A1 TYR 265 H -0.24 0.21 0.02 -0.55 8.29 7.72 1r81A1 TYR 265 HA -0.01 0.29 0.74 -0.75 4.56 4.83 1r81A1 TYR 265 HB2 -0.11 -0.02 -0.06 -0.04 3.06 2.83 1r81A1 TYR 265 HB3 -0.02 0.00 0.04 -0.04 2.98 2.97 1r81A1 TYR 265 HD2 0.01 -0.01 -0.21 -0.04 7.15 6.90 1r81A1 TYR 265 HE2 0.14 0.04 -0.14 -0.04 6.85 6.86 1r81A1 LEU 266 H 0.15 0.51 0.24 -0.55 8.37 8.73 1r81A1 LEU 266 HA 0.08 0.15 0.88 -0.75 4.35 4.70 1r81A1 LEU 266 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 1r81A1 LEU 266 HB3 0.05 0.06 0.04 -0.04 1.64 1.74 1r81A1 LEU 266 HG 0.11 -0.46 -0.22 -0.04 1.64 1.03 1r81A1 LEU 266 HD13 -0.07 0.04 -0.05 -0.04 0.93 0.81 1r81A1 LEU 266 HD23 0.18 0.06 -0.06 -0.04 0.89 1.03 1r81A1 GLY 267 H 0.07 0.14 0.15 -0.55 8.43 8.24 1r81A1 GLY 267 HA2 0.07 0.15 0.34 -0.51 4.01 4.07 1r81A1 GLY 267 HA3 0.08 -0.04 0.29 -0.51 4.01 3.83 1r81A1 GLY 268 H 0.12 0.01 -0.41 -0.55 8.43 7.61 1r81A1 GLY 268 HA2 0.12 0.08 0.38 -0.51 4.01 4.07 1r81A1 GLY 268 HA3 0.11 -0.02 0.26 -0.51 4.01 3.85 1r81A1 PHE 269 H 0.34 0.24 -0.45 -0.55 8.34 7.93 1r81A1 PHE 269 HA 0.05 0.27 0.66 -0.75 4.62 4.86 1r81A1 PHE 269 HB2 0.21 0.02 -0.31 -0.04 3.15 3.03 1r81A1 PHE 269 HB3 0.18 -0.09 0.01 -0.04 3.06 3.12 1r81A1 PHE 269 HD2 0.24 0.18 -0.21 -0.04 7.28 7.45 1r81A1 PHE 269 HE2 0.17 -0.00 -0.11 -0.04 7.38 7.39 1r81A1 PHE 269 HZ 0.06 -0.05 -0.12 -0.04 7.32 7.17 1r81A1 PHE 270 H -0.12 0.59 0.29 -0.55 8.34 8.55 1r81A1 PHE 270 HA -0.19 0.16 0.65 -0.75 4.62 4.49 1r81A1 PHE 270 HB2 -0.26 0.14 0.28 -0.04 3.15 3.28 1r81A1 PHE 270 HB3 -0.06 -0.02 -0.06 -0.04 3.06 2.88 1r81A1 PHE 270 HD2 -0.13 0.04 -0.13 -0.04 7.28 7.02 1r81A1 PHE 270 HE2 -0.11 0.00 -0.05 -0.04 7.38 7.17 1r81A1 PHE 270 HZ -0.12 -0.05 -0.06 -0.04 7.32 7.05 1r81A1 GLY 271 H -0.97 0.55 0.37 -0.55 8.43 7.84 1r81A1 GLY 271 HA2 -0.34 -0.00 0.44 -0.51 4.01 3.60 1r81A1 GLY 271 HA3 -0.51 0.11 0.65 -0.51 4.01 3.76 1r81A1 GLY 272 H 0.06 0.54 0.39 -0.55 8.43 8.87 1r81A1 GLY 272 HA2 0.31 0.18 0.28 -0.51 4.01 4.26 1r81A1 GLY 272 HA3 0.07 0.24 0.75 -0.51 4.01 4.55 1r81A1 SER 273 H 0.12 0.44 0.44 -0.55 8.46 8.91 1r81A1 SER 273 HA -0.19 0.30 0.74 -0.75 4.49 4.59 1r81A1 SER 273 HB2 -0.13 0.04 0.25 -0.04 3.95 4.08 1r81A1 SER 273 HB3 -0.05 0.07 0.23 -0.04 3.93 4.14 1r81A1 VAL 274 H -0.11 0.46 0.17 -0.55 8.24 8.21 1r81A1 VAL 274 HA -0.09 0.04 0.29 -0.75 4.13 3.62 1r81A1 VAL 274 HB -0.03 0.02 0.06 -0.04 2.12 2.13 1r81A1 VAL 274 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.69 1r81A1 VAL 274 HG23 -0.06 0.10 -0.28 -0.04 0.95 0.67 1r81A1 GLN 275 H -0.04 0.16 -0.10 -0.55 8.47 7.94 1r81A1 GLN 275 HA -0.01 0.06 0.37 -0.75 4.36 4.03 1r81A1 GLN 275 HB2 -0.01 0.06 0.11 -0.04 2.15 2.26 1r81A1 GLN 275 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.05 1r81A1 GLN 275 HG2 0.00 0.02 -0.24 -0.04 2.40 2.13 1r81A1 GLN 275 HG3 -0.00 -0.02 0.00 -0.04 2.39 2.33 1r81A1 GLN 275 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 1r81A1 GLN 275 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1r81A1 GLU 276 H -0.01 0.12 -0.19 -0.55 8.60 7.97 1r81A1 GLU 276 HA 0.00 0.05 0.45 -0.75 4.29 4.04 1r81A1 GLU 276 HB2 0.02 0.19 0.23 -0.04 2.09 2.49 1r81A1 GLU 276 HB3 0.03 0.01 0.03 -0.04 1.99 2.01 1r81A1 GLU 276 HG2 0.02 -0.11 0.08 -0.04 2.34 2.30 1r81A1 GLU 276 HG3 0.05 0.01 -0.03 -0.04 2.34 2.32 1r81A1 VAL 277 H -0.03 0.61 -0.21 -0.55 8.24 8.06 1r81A1 VAL 277 HA -0.03 0.05 0.43 -0.75 4.13 3.82 1r81A1 VAL 277 HB -0.08 0.09 0.04 -0.04 2.12 2.13 1r81A1 VAL 277 HG13 -0.02 -0.03 -0.16 -0.04 0.97 0.72 1r81A1 VAL 277 HG23 -0.05 0.05 -0.17 -0.04 0.95 0.74 1r81A1 GLN 278 H -0.04 0.62 -0.17 -0.55 8.47 8.34 1r81A1 GLN 278 HA -0.04 -0.01 0.45 -0.75 4.36 4.00 1r81A1 GLN 278 HB2 -0.02 0.12 0.10 -0.04 2.15 2.32 1r81A1 GLN 278 HB3 -0.01 -0.08 0.03 -0.04 2.02 1.92 1r81A1 GLN 278 HG2 0.03 -0.09 -0.01 -0.04 2.40 2.29 1r81A1 GLN 278 HG3 -0.01 0.38 0.08 -0.04 2.39 2.80 1r81A1 GLN 278 HE21 0.03 -0.01 -0.11 -0.04 6.97 6.84 1r81A1 GLN 278 HE22 0.01 0.04 -0.09 -0.04 7.69 7.61 1r81A1 ARG 279 H -0.06 0.44 -0.25 -0.55 8.46 8.04 1r81A1 ARG 279 HA -0.06 0.00 0.43 -0.75 4.34 3.96 1r81A1 ARG 279 HB2 -0.03 0.13 0.19 -0.04 1.90 2.15 1r81A1 ARG 279 HB3 -0.01 -0.02 -0.00 -0.04 1.80 1.73 1r81A1 ARG 279 HG2 -0.00 -0.05 0.02 -0.04 1.67 1.60 1r81A1 ARG 279 HG3 -0.01 0.10 0.06 -0.04 1.67 1.78 1r81A1 ARG 279 HD2 0.01 -0.02 -0.11 -0.04 3.22 3.06 1r81A1 ARG 279 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 1r81A1 LEU 280 H -0.24 0.51 -0.20 -0.55 8.37 7.91 1r81A1 LEU 280 HA -1.41 0.05 0.44 -0.75 4.35 2.67 1r81A1 LEU 280 HB2 -0.52 0.10 0.11 -0.04 1.64 1.29 1r81A1 LEU 280 HB3 -0.34 0.08 0.17 -0.04 1.64 1.52 1r81A1 LEU 280 HG -1.07 -0.05 0.00 -0.04 1.64 0.49 1r81A1 LEU 280 HD13 -0.32 0.01 -0.02 -0.04 0.93 0.56 1r81A1 LEU 280 HD23 -0.57 -0.03 -0.30 -0.04 0.89 -0.04 1r81A1 THR 281 H -0.19 0.65 -0.04 -0.55 8.28 8.15 1r81A1 THR 281 HA -0.19 -0.00 0.40 -0.75 4.39 3.84 1r81A1 THR 281 HB -0.08 -0.07 0.04 -0.04 4.32 4.17 1r81A1 THR 281 HG23 -0.01 0.06 0.02 -0.04 1.22 1.25 1r81A1 ARG 282 H -0.12 0.55 -0.33 -0.55 8.46 8.00 1r81A1 ARG 282 HA -0.03 -0.01 0.48 -0.75 4.34 4.02 1r81A1 ARG 282 HB2 -0.05 0.10 0.13 -0.04 1.90 2.05 1r81A1 ARG 282 HB3 -0.05 0.11 0.13 -0.04 1.80 1.95 1r81A1 ARG 282 HG2 -0.00 -0.01 -0.09 -0.04 1.67 1.53 1r81A1 ARG 282 HG3 -0.00 -0.07 0.06 -0.04 1.67 1.61 1r81A1 ARG 282 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1r81A1 ARG 282 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1r81A1 ALA 283 H -0.16 0.54 -0.17 -0.55 8.40 8.06 1r81A1 ALA 283 HA -0.01 0.01 0.45 -0.75 4.34 4.04 1r81A1 ALA 283 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 1r81A1 CYS 284 H -0.19 0.65 -0.10 -0.55 8.50 8.31 1r81A1 CYS 284 HA -0.08 0.00 0.38 -0.75 4.58 4.13 1r81A1 CYS 284 HB2 -0.20 0.09 0.04 -0.04 2.97 2.86 1r81A1 CYS 284 HB3 -0.15 0.08 0.13 -0.04 2.97 2.99 1r81A1 HIS 285 H -0.00 0.62 -0.20 -0.55 8.41 8.28 1r81A1 HIS 285 HA -0.13 -0.04 0.37 -0.75 4.63 4.08 1r81A1 HIS 285 HB2 -0.09 0.06 0.15 -0.04 3.26 3.33 1r81A1 HIS 285 HB3 -0.08 0.14 0.18 -0.04 3.20 3.40 1r81A1 HIS 285 HD2 -0.04 0.03 -0.08 -0.04 6.97 6.83 1r81A1 HIS 285 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.64 1r81A1 GLN 286 H -0.01 0.55 -0.19 -0.55 8.47 8.27 1r81A1 GLN 286 HA -0.15 0.01 0.47 -0.75 4.36 3.93 1r81A1 GLN 286 HB2 -0.01 0.13 0.18 -0.04 2.15 2.40 1r81A1 GLN 286 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.94 1r81A1 GLN 286 HG2 0.01 -0.07 0.04 -0.04 2.40 2.34 1r81A1 GLN 286 HG3 0.05 0.16 0.11 -0.04 2.39 2.66 1r81A1 GLN 286 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.90 1r81A1 GLN 286 HE22 0.03 -0.04 -0.01 -0.04 7.69 7.64 1r81A1 ALA 287 H -0.07 0.61 -0.10 -0.55 8.40 8.29 1r81A1 ALA 287 HA -0.00 0.03 0.45 -0.75 4.34 4.06 1r81A1 ALA 287 HB3 0.08 0.02 0.08 -0.04 1.41 1.54 1r81A1 MET 288 H -0.28 0.61 -0.18 -0.55 8.47 8.07 1r81A1 MET 288 HA -0.21 -0.04 0.52 -0.75 4.52 4.03 1r81A1 MET 288 HB2 -0.26 0.16 0.12 -0.04 2.15 2.13 1r81A1 MET 288 HB3 -0.19 -0.07 0.06 -0.04 2.03 1.78 1r81A1 MET 288 HG2 -1.05 -0.14 -0.02 -0.04 2.63 1.39 1r81A1 MET 288 HG3 -0.62 0.43 0.08 -0.04 2.56 2.40 1r81A1 MET 288 HE3 0.03 -0.03 -0.12 -0.04 2.10 1.94 1r81A1 MET 289 H -0.23 0.47 -0.18 -0.55 8.47 7.98 1r81A1 MET 289 HA -0.13 0.01 0.50 -0.75 4.52 4.15 1r81A1 MET 289 HB2 -0.18 0.16 0.20 -0.04 2.15 2.29 1r81A1 MET 289 HB3 -0.12 -0.05 0.05 -0.04 2.03 1.87 1r81A1 MET 289 HG2 -0.27 -0.07 0.05 -0.04 2.63 2.29 1r81A1 MET 289 HG3 -0.61 0.31 0.12 -0.04 2.56 2.34 1r81A1 MET 289 HE3 -0.03 -0.01 0.00 -0.04 2.10 2.02 1r81A1 VAL 290 H -0.07 0.45 -0.16 -0.55 8.24 7.91 1r81A1 VAL 290 HA -0.03 0.04 0.46 -0.75 4.13 3.84 1r81A1 VAL 290 HB -0.00 0.09 0.18 -0.04 2.12 2.35 1r81A1 VAL 290 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 1r81A1 VAL 290 HG23 -0.02 0.08 0.06 -0.04 0.95 1.03 1r81A1 ASP 291 H -0.01 0.43 -0.11 -0.55 8.40 8.17 1r81A1 ASP 291 HA 0.01 0.06 0.44 -0.75 4.63 4.39 1r81A1 ASP 291 HB2 0.05 0.06 0.25 -0.04 2.71 3.03 1r81A1 ASP 291 HB3 0.04 0.28 0.02 -0.04 2.70 3.00 1r81A1 GLN 292 H -0.03 0.51 -0.15 -0.55 8.47 8.25 1r81A1 GLN 292 HA -0.01 -0.00 0.41 -0.75 4.36 4.00 1r81A1 GLN 292 HB2 -0.04 0.03 0.17 -0.04 2.15 2.27 1r81A1 GLN 292 HB3 -0.04 0.12 0.20 -0.04 2.02 2.25 1r81A1 GLN 292 HG2 -0.02 0.02 -0.16 -0.04 2.40 2.20 1r81A1 GLN 292 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.32 1r81A1 GLN 292 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1r81A1 GLN 292 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 1r81A1 ALA 293 H -0.03 0.49 -0.21 -0.55 8.40 8.11 1r81A1 ALA 293 HA -0.02 -0.01 0.44 -0.75 4.34 4.01 1r81A1 ALA 293 HB3 -0.02 0.02 0.13 -0.04 1.41 1.51 1r81A1 ASN 294 H -0.01 0.42 -0.25 -0.55 8.53 8.14 1r81A1 ASN 294 HA -0.01 0.06 0.59 -0.75 4.76 4.64 1r81A1 ASN 294 HB2 -0.01 0.04 0.12 -0.04 2.88 2.99 1r81A1 ASN 294 HB3 -0.01 -0.06 0.16 -0.04 2.79 2.83 1r81A1 ASN 294 HD21 -0.01 -0.10 -0.01 -0.04 7.03 6.87 1r81A1 ASN 294 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.61 1r81A1 GLY 295 H -0.01 0.36 -0.80 -0.55 8.43 7.43 1r81A1 GLY 295 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 1r81A1 GLY 295 HA3 -0.01 -0.04 0.35 -0.51 4.01 3.80 1r81A1 ILE 296 H -0.01 0.63 -0.04 -0.55 8.25 8.28 1r81A1 ILE 296 HA -0.02 0.11 0.71 -0.75 4.18 4.22 1r81A1 ILE 296 HB -0.02 0.18 -0.29 -0.04 1.89 1.72 1r81A1 ILE 296 HG12 -0.02 -0.11 -0.29 -0.04 1.49 1.02 1r81A1 ILE 296 HG13 -0.03 0.03 0.02 -0.04 1.21 1.20 1r81A1 ILE 296 HG23 0.00 0.03 -0.18 -0.04 0.93 0.74 1r81A1 ILE 296 HD13 -0.03 -0.02 -0.20 -0.04 0.88 0.59 1r81A1 GLU 297 H -0.03 0.26 0.05 -0.55 8.60 8.33 1r81A1 GLU 297 HA 0.02 0.11 0.83 -0.75 4.29 4.49 1r81A1 GLU 297 HB2 0.01 0.05 -0.13 -0.04 2.09 1.97 1r81A1 GLU 297 HB3 -0.04 0.01 0.06 -0.04 1.99 1.98 1r81A1 GLU 297 HG2 0.09 0.00 -0.05 -0.04 2.34 2.35 1r81A1 GLU 297 HG3 -0.15 0.13 -0.19 -0.04 2.34 2.09 1r81A1 ALA 298 H 0.05 0.13 0.07 -0.55 8.40 8.10 1r81A1 ALA 298 HA -0.08 0.04 0.37 -0.75 4.34 3.92 1r81A1 ALA 298 HB3 -0.08 -0.00 0.07 -0.04 1.41 1.35 1r81A1 VAL 299 H -0.12 0.10 0.18 -0.55 8.24 7.85 1r81A1 VAL 299 HA -0.37 0.13 0.38 -0.75 4.13 3.51 1r81A1 VAL 299 HB -0.14 -0.02 0.16 -0.04 2.12 2.07 1r81A1 VAL 299 HG13 0.08 0.03 -0.10 -0.04 0.97 0.94 1r81A1 VAL 299 HG23 -0.56 0.02 -0.05 -0.04 0.95 0.32 1r81A1 TRP 300 H 0.03 0.02 -0.28 -0.55 7.97 7.18 1r81A1 TRP 300 HA 0.06 0.30 0.91 -0.75 4.62 5.14 1r81A1 TRP 300 HB2 0.09 0.01 0.00 -0.04 3.23 3.30 1r81A1 TRP 300 HB3 0.14 -0.10 0.16 -0.04 3.23 3.39 1r81A1 TRP 300 HD1 0.03 0.31 -0.03 -0.04 7.22 7.49 1r81A1 TRP 300 HE1 -0.02 0.03 -0.02 -0.04 10.20 10.16 1r81A1 TRP 300 HE3 0.17 -0.09 0.06 -0.04 7.59 7.69 1r81A1 TRP 300 HZ2 0.05 0.02 -0.00 -0.04 7.44 7.46 1r81A1 TRP 300 HZ3 0.11 -0.03 0.02 -0.04 7.13 7.18 1r81A1 TRP 300 HH2 0.07 -0.00 0.01 -0.04 7.19 7.22 1r81A1 HIS 301 H -0.43 0.64 -0.36 -0.55 8.41 7.72 1r81A1 HIS 301 HA 0.14 0.05 0.30 -0.75 4.63 4.36 1r81A1 HIS 301 HB2 0.11 -0.04 0.07 -0.04 3.26 3.36 1r81A1 HIS 301 HB3 0.06 0.04 0.13 -0.04 3.20 3.39 1r81A1 HIS 301 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.89 1r81A1 HIS 301 HE1 -0.11 0.05 -0.01 -0.04 7.75 7.64 1r81A1 ASP 302 H 0.23 0.19 0.19 -0.55 8.40 8.46 1r81A1 ASP 302 HA 0.12 0.05 0.38 -0.75 4.63 4.43 1r81A1 ASP 302 HB2 0.06 0.01 0.12 -0.04 2.71 2.85 1r81A1 ASP 302 HB3 -0.01 0.06 0.03 -0.04 2.70 2.74 1r81A1 GLU 303 H 0.19 0.33 -0.09 -0.55 8.60 8.49 1r81A1 GLU 303 HA 0.02 0.05 0.42 -0.75 4.29 4.03 1r81A1 GLU 303 HB2 0.12 -0.09 0.16 -0.04 2.09 2.23 1r81A1 GLU 303 HB3 0.25 0.20 0.12 -0.04 1.99 2.52 1r81A1 GLU 303 HG2 -0.00 0.07 -0.17 -0.04 2.34 2.20 1r81A1 GLU 303 HG3 -0.05 0.03 0.11 -0.04 2.34 2.39 1r81A1 SER 304 H 0.18 0.30 -0.52 -0.55 8.46 7.87 1r81A1 SER 304 HA 0.10 0.11 0.41 -0.75 4.49 4.36 1r81A1 SER 304 HB2 -0.07 0.13 -0.01 -0.04 3.95 3.96 1r81A1 SER 304 HB3 -0.04 -0.00 0.00 -0.04 3.93 3.85 1r81A1 HIS 305 H 0.12 0.34 -0.20 -0.55 8.41 8.13 1r81A1 HIS 305 HA -0.01 0.08 0.46 -0.75 4.63 4.40 1r81A1 HIS 305 HB2 -0.04 0.09 0.10 -0.04 3.26 3.38 1r81A1 HIS 305 HB3 -0.04 0.02 0.01 -0.04 3.20 3.15 1r81A1 HIS 305 HD2 -0.01 0.07 -0.14 -0.04 6.97 6.84 1r81A1 HIS 305 HE1 -0.01 -0.12 -0.02 -0.04 7.75 7.56 1r81A1 LEU 306 H 0.01 0.49 -0.14 -0.55 8.37 8.18 1r81A1 LEU 306 HA -0.13 0.03 0.40 -0.75 4.35 3.88 1r81A1 LEU 306 HB2 -0.23 -0.01 0.06 -0.04 1.64 1.42 1r81A1 LEU 306 HB3 -0.10 0.09 0.11 -0.04 1.64 1.70 1r81A1 LEU 306 HG -0.16 -0.01 -0.35 -0.04 1.64 1.08 1r81A1 LEU 306 HD13 -0.50 -0.00 0.00 -0.04 0.93 0.38 1r81A1 LEU 306 HD23 -0.14 -0.01 -0.25 -0.04 0.89 0.45 1r81A1 ASN 307 H -0.05 0.47 -0.27 -0.55 8.53 8.14 1r81A1 ASN 307 HA 0.06 -0.01 0.41 -0.75 4.76 4.47 1r81A1 ASN 307 HB2 -0.05 0.11 0.19 -0.04 2.88 3.09 1r81A1 ASN 307 HB3 -0.15 0.02 0.01 -0.04 2.79 2.63 1r81A1 ASN 307 HD21 -0.84 0.40 0.11 -0.04 7.03 6.66 1r81A1 ASN 307 HD22 -0.26 0.28 0.05 -0.04 7.74 7.76 1r81A1 LYS 308 H -0.07 0.33 -0.20 -0.55 8.42 7.93 1r81A1 LYS 308 HA -0.16 0.06 0.40 -0.75 4.32 3.86 1r81A1 LYS 308 HB2 -0.11 0.10 0.12 -0.04 1.87 1.94 1r81A1 LYS 308 HB3 -0.01 0.01 0.17 -0.04 1.79 1.91 1r81A1 LYS 308 HG2 -0.02 0.18 0.07 -0.04 1.46 1.65 1r81A1 LYS 308 HG3 -0.01 -0.07 -0.18 -0.04 1.46 1.16 1r81A1 LYS 308 HD2 -0.13 -0.13 0.06 -0.04 1.69 1.45 1r81A1 LYS 308 HD3 -0.14 0.15 -0.18 -0.04 1.68 1.46 1r81A1 LYS 308 HE2 -0.05 -0.11 -0.01 -0.04 2.99 2.79 1r81A1 LYS 308 HE3 -0.09 -0.05 0.01 -0.04 2.99 2.81 1r81A1 TYR 309 H 0.09 0.55 -0.15 -0.55 8.29 8.23 1r81A1 TYR 309 HA 0.05 0.02 0.37 -0.75 4.56 4.25 1r81A1 TYR 309 HB2 -0.09 0.00 0.09 -0.04 3.06 3.03 1r81A1 TYR 309 HB3 -0.14 0.08 0.15 -0.04 2.98 3.03 1r81A1 TYR 309 HD2 -0.16 0.02 -0.11 -0.04 7.15 6.86 1r81A1 TYR 309 HE2 -0.35 0.01 -0.07 -0.04 6.85 6.40 1r81A1 LEU 310 H 0.01 0.57 -0.08 -0.55 8.37 8.33 1r81A1 LEU 310 HA -0.12 0.31 0.41 -0.75 4.35 4.19 1r81A1 LEU 310 HB2 -0.18 0.02 0.05 -0.04 1.64 1.49 1r81A1 LEU 310 HB3 -0.41 -0.06 0.04 -0.04 1.64 1.17 1r81A1 LEU 310 HG -0.13 0.07 0.04 -0.04 1.64 1.58 1r81A1 LEU 310 HD13 -0.69 -0.04 -0.05 -0.04 0.93 0.11 1r81A1 LEU 310 HD23 -0.09 0.01 -0.06 -0.04 0.89 0.71 1r81A1 LEU 311 H -0.07 0.32 -0.57 -0.55 8.37 7.51 1r81A1 LEU 311 HA -0.07 -0.05 0.52 -0.75 4.35 3.99 1r81A1 LEU 311 HB2 -0.12 -0.03 0.11 -0.04 1.64 1.57 1r81A1 LEU 311 HB3 -0.14 0.22 0.18 -0.04 1.64 1.86 1r81A1 LEU 311 HG -0.14 0.04 -0.26 -0.04 1.64 1.23 1r81A1 LEU 311 HD13 -0.07 -0.05 0.06 -0.04 0.93 0.83 1r81A1 LEU 311 HD23 -0.18 0.00 -0.04 -0.04 0.89 0.63 1r81A1 ARG 312 H -0.17 0.40 -0.12 -0.55 8.46 8.02 1r81A1 ARG 312 HA -0.28 0.06 0.57 -0.75 4.34 3.94 1r81A1 ARG 312 HB2 -0.29 0.08 0.09 -0.04 1.90 1.74 1r81A1 ARG 312 HB3 -0.44 -0.08 0.07 -0.04 1.80 1.31 1r81A1 ARG 312 HG2 -0.14 0.18 0.06 -0.04 1.67 1.74 1r81A1 ARG 312 HG3 -0.13 -0.06 0.01 -0.04 1.67 1.45 1r81A1 ARG 312 HD2 -0.18 -0.03 0.01 -0.04 3.22 2.98 1r81A1 ARG 312 HD3 -0.17 -0.01 -0.23 -0.04 3.22 2.77 1r81A1 HIS 313 H -0.25 0.49 -0.22 -0.55 8.41 7.88 1r81A1 HIS 313 HA -0.28 0.08 0.75 -0.75 4.63 4.43 1r81A1 HIS 313 HB2 -0.67 -0.01 0.08 -0.04 3.26 2.61 1r81A1 HIS 313 HB3 -0.30 -0.04 -0.00 -0.04 3.20 2.81 1r81A1 HIS 313 HD2 -0.19 -0.03 -0.03 -0.04 6.97 6.67 1r81A1 HIS 313 HE1 -0.28 -0.04 -0.05 -0.04 7.75 7.34 1r81A1 LYS 314 H -0.35 0.09 -0.10 -0.55 8.42 7.51 1r81A1 LYS 314 HA -0.44 0.25 0.38 -0.75 4.32 3.75 1r81A1 LYS 314 HB2 -0.68 -0.05 0.03 -0.04 1.87 1.13 1r81A1 LYS 314 HB3 -2.14 0.02 0.00 -0.04 1.79 -0.38 1r81A1 LYS 314 HG2 -0.56 -0.01 -0.01 -0.04 1.46 0.84 1r81A1 LYS 314 HG3 -0.99 -0.06 0.00 -0.04 1.46 0.37 1r81A1 LYS 314 HD2 -1.98 -0.09 0.02 -0.04 1.69 -0.40 1r81A1 LYS 314 HD3 -0.66 0.22 -0.06 -0.04 1.68 1.14 1r81A1 LYS 314 HE2 -0.38 0.00 0.01 -0.04 2.99 2.58 1r81A1 LYS 314 HE3 -0.47 -0.11 -0.00 -0.04 2.99 2.37 1r81A1 PRO 315 HA 0.08 0.01 0.47 -0.51 4.44 4.49 1r81A1 PRO 315 HB2 0.17 0.22 0.15 -0.04 2.28 2.78 1r81A1 PRO 315 HB3 -0.02 -0.06 -0.02 -0.04 2.02 1.88 1r81A1 PRO 315 HG2 0.58 -0.02 -0.01 -0.04 2.03 2.54 1r81A1 PRO 315 HG3 0.11 -0.07 0.03 -0.04 2.03 2.07 1r81A1 PRO 315 HD2 0.07 0.05 0.22 -0.04 3.68 3.97 1r81A1 PRO 315 HD3 -0.10 0.19 0.22 -0.04 3.65 3.92 1r81A1 THR 316 H 0.16 0.35 0.38 -0.55 8.28 8.62 1r81A1 THR 316 HA 0.27 0.15 0.63 -0.75 4.39 4.68 1r81A1 THR 316 HB 0.13 0.02 0.19 -0.04 4.32 4.62 1r81A1 THR 316 HG23 0.13 0.02 0.06 -0.04 1.22 1.38 1r81A1 LYS 317 H 0.19 0.34 0.02 -0.55 8.42 8.41 1r81A1 LYS 317 HA 0.05 0.24 0.50 -0.75 4.32 4.35 1r81A1 LYS 317 HB2 0.03 -0.08 -0.13 -0.04 1.87 1.65 1r81A1 LYS 317 HB3 -0.11 -0.03 -0.10 -0.04 1.79 1.52 1r81A1 LYS 317 HG2 -0.02 0.04 0.11 -0.04 1.46 1.55 1r81A1 LYS 317 HG3 0.03 -0.05 -0.29 -0.04 1.46 1.12 1r81A1 LYS 317 HD2 -0.13 0.02 -0.50 -0.04 1.69 1.04 1r81A1 LYS 317 HD3 -0.20 -0.01 -0.10 -0.04 1.68 1.33 1r81A1 LYS 317 HE2 -0.04 -0.10 -0.02 -0.04 2.99 2.79 1r81A1 LYS 317 HE3 0.00 -0.06 -0.04 -0.04 2.99 2.85 1r81A1 VAL 318 H -0.04 0.66 0.24 -0.55 8.24 8.55 1r81A1 VAL 318 HA 0.07 0.18 0.99 -0.75 4.13 4.62 1r81A1 VAL 318 HB -0.11 -0.01 0.02 -0.04 2.12 1.97 1r81A1 VAL 318 HG13 -0.22 -0.01 -0.22 -0.04 0.97 0.48 1r81A1 VAL 318 HG23 0.30 -0.01 -0.21 -0.04 0.95 0.99 1r81A1 LEU 319 H -0.13 0.70 0.39 -0.55 8.37 8.78 1r81A1 LEU 319 HA -0.46 0.05 0.88 -0.75 4.35 4.06 1r81A1 LEU 319 HB2 -0.40 -0.05 0.11 -0.04 1.64 1.25 1r81A1 LEU 319 HB3 -0.83 -0.00 0.07 -0.04 1.64 0.84 1r81A1 LEU 319 HG -0.44 0.08 -0.13 -0.04 1.64 1.11 1r81A1 LEU 319 HD13 -1.29 -0.00 -0.15 -0.04 0.93 -0.55 1r81A1 LEU 319 HD23 -0.87 0.00 -0.18 -0.04 0.89 -0.20 1r81A1 SER 320 H -0.44 0.43 0.28 -0.55 8.46 8.17 1r81A1 SER 320 HA -0.77 0.13 0.47 -0.75 4.49 3.57 1r81A1 SER 320 HB2 -2.40 0.02 0.14 -0.04 3.95 1.68 1r81A1 SER 320 HB3 -2.21 0.09 -0.03 -0.04 3.93 1.74 1r81A1 PRO 321 HA 0.07 0.23 0.42 -0.51 4.44 4.65 1r81A1 PRO 321 HB2 -0.04 0.00 -0.02 -0.04 2.28 2.18 1r81A1 PRO 321 HB3 0.46 0.04 0.11 -0.04 2.02 2.59 1r81A1 PRO 321 HG2 -0.49 0.02 0.02 -0.04 2.03 1.54 1r81A1 PRO 321 HG3 0.03 0.13 -0.07 -0.04 2.03 2.08 1r81A1 PRO 321 HD2 -0.66 0.10 0.15 -0.04 3.68 3.24 1r81A1 PRO 321 HD3 -0.54 0.13 0.21 -0.04 3.65 3.41 1r81A1 GLU 322 H -0.26 0.05 -0.66 -0.55 8.60 7.18 1r81A1 GLU 322 HA -0.27 0.14 0.45 -0.75 4.29 3.86 1r81A1 GLU 322 HB2 -0.29 0.03 -0.01 -0.04 2.09 1.77 1r81A1 GLU 322 HB3 -0.30 -0.01 -0.01 -0.04 1.99 1.63 1r81A1 GLU 322 HG2 -0.08 0.10 0.15 -0.04 2.34 2.47 1r81A1 GLU 322 HG3 -0.12 -0.02 0.09 -0.04 2.34 2.25 1r81A1 TYR 323 H 0.09 0.48 -0.31 -0.55 8.29 8.00 1r81A1 TYR 323 HA 0.11 0.04 0.59 -0.75 4.56 4.54 1r81A1 TYR 323 HB2 -0.27 0.14 -0.01 -0.04 3.06 2.89 1r81A1 TYR 323 HB3 -0.32 0.00 0.03 -0.04 2.98 2.65 1r81A1 TYR 323 HD2 -0.12 0.07 0.00 -0.04 7.15 7.07 1r81A1 TYR 323 HE2 -0.11 -0.01 -0.05 -0.04 6.85 6.64 1r81A1 LEU 324 H 0.19 0.35 -0.48 -0.55 8.37 7.88 1r81A1 LEU 324 HA 0.24 0.21 0.47 -0.75 4.35 4.51 1r81A1 LEU 324 HB2 0.39 0.05 -0.30 -0.04 1.64 1.73 1r81A1 LEU 324 HB3 0.15 -0.06 0.07 -0.04 1.64 1.75 1r81A1 LEU 324 HG 0.18 0.09 -0.01 -0.04 1.64 1.86 1r81A1 LEU 324 HD13 0.29 -0.02 -0.19 -0.04 0.93 0.97 1r81A1 LEU 324 HD23 -0.05 -0.02 -0.23 -0.04 0.89 0.55 1r81A1 TRP 325 H 0.14 0.59 0.33 -0.55 7.97 8.48 1r81A1 TRP 325 HA -0.05 0.16 0.96 -0.75 4.62 4.92 1r81A1 TRP 325 HB2 -0.11 0.22 -0.06 -0.04 3.23 3.24 1r81A1 TRP 325 HB3 -0.16 -0.06 -0.02 -0.04 3.23 2.94 1r81A1 TRP 325 HD1 -0.16 -0.14 -0.26 -0.04 7.22 6.61 1r81A1 TRP 325 HE1 -0.01 0.62 -0.20 -0.04 10.20 10.57 1r81A1 TRP 325 HE3 -0.03 0.16 0.05 -0.04 7.59 7.73 1r81A1 TRP 325 HZ2 0.13 0.16 -0.11 -0.04 7.44 7.57 1r81A1 TRP 325 HZ3 0.06 -0.04 0.08 -0.04 7.13 7.18 1r81A1 TRP 325 HH2 0.40 -0.01 0.02 -0.04 7.19 7.56 1r81A1 ASP 326 H -1.20 0.31 0.05 -0.55 8.40 7.02 1r81A1 ASP 326 HA -0.14 0.10 0.90 -0.75 4.63 4.74 1r81A1 ASP 326 HB2 -0.24 0.08 -0.03 -0.04 2.71 2.47 1r81A1 ASP 326 HB3 -0.37 0.03 0.18 -0.04 2.70 2.50 1r81A1 GLN 327 H 0.05 0.24 0.04 -0.55 8.47 8.26 1r81A1 GLN 327 HA 0.32 0.35 0.46 -0.75 4.36 4.74 1r81A1 GLN 327 HB2 0.13 0.05 0.03 -0.04 2.15 2.32 1r81A1 GLN 327 HB3 0.07 -0.01 0.05 -0.04 2.02 2.09 1r81A1 GLN 327 HG2 0.14 -0.02 -0.21 -0.04 2.40 2.27 1r81A1 GLN 327 HG3 0.23 0.07 -0.14 -0.04 2.39 2.50 1r81A1 GLN 327 HE21 0.36 0.02 -0.07 -0.04 6.97 7.25 1r81A1 GLN 327 HE22 0.36 -0.04 -0.13 -0.04 7.69 7.85 1r81A1 GLN 328 H -0.00 0.07 -0.13 -0.55 8.47 7.86 1r81A1 GLN 328 HA 0.04 0.13 0.42 -0.75 4.36 4.19 1r81A1 GLN 328 HB2 0.01 0.04 0.06 -0.04 2.15 2.22 1r81A1 GLN 328 HB3 -0.02 -0.07 0.05 -0.04 2.02 1.93 1r81A1 GLN 328 HG2 -0.00 0.03 -0.31 -0.04 2.40 2.07 1r81A1 GLN 328 HG3 0.01 0.03 -0.00 -0.04 2.39 2.39 1r81A1 GLN 328 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1r81A1 GLN 328 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1r81A1 LEU 329 H -0.08 -0.01 -0.25 -0.55 8.37 7.49 1r81A1 LEU 329 HA -0.04 0.16 0.57 -0.75 4.35 4.29 1r81A1 LEU 329 HB2 -0.08 -0.07 0.04 -0.04 1.64 1.48 1r81A1 LEU 329 HB3 -0.17 0.03 0.04 -0.04 1.64 1.49 1r81A1 LEU 329 HG -0.10 0.05 -0.03 -0.04 1.64 1.52 1r81A1 LEU 329 HD13 -0.04 0.01 0.03 -0.04 0.93 0.89 1r81A1 LEU 329 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.72 1r81A1 LEU 330 H -0.10 0.29 -0.08 -0.55 8.37 7.93 1r81A1 LEU 330 HA 0.00 0.21 0.99 -0.75 4.35 4.81 1r81A1 LEU 330 HB2 -0.81 0.05 0.01 -0.04 1.64 0.85 1r81A1 LEU 330 HB3 -0.08 -0.02 0.09 -0.04 1.64 1.59 1r81A1 LEU 330 HG -0.44 -0.13 -0.24 -0.04 1.64 0.80 1r81A1 LEU 330 HD13 -1.20 -0.04 -0.09 -0.04 0.93 -0.44 1r81A1 LEU 330 HD23 -0.17 0.05 -0.07 -0.04 0.89 0.66 1r81A1 GLY 331 H 0.16 0.43 0.02 -0.55 8.43 8.49 1r81A1 GLY 331 HA2 0.24 0.09 0.35 -0.51 4.01 4.18 1r81A1 GLY 331 HA3 0.26 0.00 0.41 -0.51 4.01 4.17 1r81A1 TRP 332 H 0.35 0.12 0.03 -0.55 7.97 7.93 1r81A1 TRP 332 HA -0.02 0.18 0.76 -0.75 4.62 4.78 1r81A1 TRP 332 HB2 0.05 -0.05 -0.14 -0.04 3.23 3.04 1r81A1 TRP 332 HB3 0.02 -0.04 0.15 -0.04 3.23 3.32 1r81A1 TRP 332 HD1 -0.15 0.19 -0.33 -0.04 7.22 6.89 1r81A1 TRP 332 HE1 -0.12 0.48 -0.15 -0.04 10.20 10.36 1r81A1 TRP 332 HE3 0.01 -0.04 -0.05 -0.04 7.59 7.46 1r81A1 TRP 332 HZ2 -0.06 0.11 -0.13 -0.04 7.44 7.32 1r81A1 TRP 332 HZ3 0.00 -0.02 -0.03 -0.04 7.13 7.04 1r81A1 TRP 332 HH2 -0.02 -0.00 -0.01 -0.04 7.19 7.12 1r81A1 PRO 333 HA 0.15 0.03 0.46 -0.51 4.44 4.57 1r81A1 PRO 333 HB2 0.09 -0.08 -0.03 -0.04 2.28 2.22 1r81A1 PRO 333 HB3 0.20 0.01 0.09 -0.04 2.02 2.29 1r81A1 PRO 333 HG2 0.49 0.05 0.01 -0.04 2.03 2.54 1r81A1 PRO 333 HG3 0.38 0.11 0.03 -0.04 2.03 2.52 1r81A1 PRO 333 HD2 -0.27 0.07 0.04 -0.04 3.68 3.48 1r81A1 PRO 333 HD3 0.46 0.28 -0.40 -0.04 3.65 3.94 1r81A1 ALA 334 H 0.06 0.13 0.17 -0.55 8.40 8.21 1r81A1 ALA 334 HA -0.04 0.17 0.35 -0.75 4.34 4.07 1r81A1 ALA 334 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1r81A1 VAL 335 H 0.05 0.02 -0.26 -0.55 8.24 7.50 1r81A1 VAL 335 HA -0.06 0.07 0.29 -0.75 4.13 3.67 1r81A1 VAL 335 HB 0.02 -0.00 0.04 -0.04 2.12 2.13 1r81A1 VAL 335 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.84 1r81A1 VAL 335 HG23 -0.21 -0.00 -0.01 -0.04 0.95 0.69 1r81A1 LEU 336 H 0.05 0.46 -0.71 -0.55 8.37 7.63 1r81A1 LEU 336 HA 0.08 0.02 0.86 -0.75 4.35 4.56 1r81A1 LEU 336 HB2 -0.13 0.14 0.04 -0.04 1.64 1.65 1r81A1 LEU 336 HB3 -0.33 0.07 -0.06 -0.04 1.64 1.28 1r81A1 LEU 336 HG -0.37 -0.08 -0.18 -0.04 1.64 0.96 1r81A1 LEU 336 HD13 -1.95 0.02 -0.10 -0.04 0.93 -1.15 1r81A1 LEU 336 HD23 -0.18 0.01 -0.16 -0.04 0.89 0.52 1r81A1 ARG 337 H 0.11 0.12 0.09 -0.55 8.46 8.23 1r81A1 ARG 337 HA 0.13 0.16 0.45 -0.75 4.34 4.33 1r81A1 ARG 337 HB2 0.07 -0.11 0.09 -0.04 1.90 1.91 1r81A1 ARG 337 HB3 0.05 -0.01 0.05 -0.04 1.80 1.84 1r81A1 ARG 337 HG2 0.01 0.06 -0.01 -0.04 1.67 1.68 1r81A1 ARG 337 HG3 0.03 0.04 -0.01 -0.04 1.67 1.69 1r81A1 ARG 337 HD2 0.01 0.06 -0.02 -0.04 3.22 3.23 1r81A1 ARG 337 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1r81A1 LYS 338 H 0.06 0.10 -0.10 -0.55 8.42 7.91 1r81A1 LYS 338 HA 0.17 0.22 0.67 -0.75 4.32 4.63 1r81A1 LYS 338 HB2 -0.02 -0.10 -0.05 -0.04 1.87 1.65 1r81A1 LYS 338 HB3 -0.03 0.04 -0.12 -0.04 1.79 1.63 1r81A1 LYS 338 HG2 0.09 0.15 -0.03 -0.04 1.46 1.62 1r81A1 LYS 338 HG3 0.06 -0.09 -0.42 -0.04 1.46 0.97 1r81A1 LYS 338 HD2 0.04 -0.07 -0.06 -0.04 1.69 1.56 1r81A1 LYS 338 HD3 0.05 0.00 -0.04 -0.04 1.68 1.65 1r81A1 LYS 338 HE2 0.04 0.07 -0.01 -0.04 2.99 3.04 1r81A1 LYS 338 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1r81A1 LEU 339 H -0.30 0.28 -0.02 -0.55 8.37 7.79 1r81A1 LEU 339 HA -0.41 0.16 0.76 -0.75 4.35 4.10 1r81A1 LEU 339 HB2 -0.69 0.01 0.09 -0.04 1.64 1.01 1r81A1 LEU 339 HB3 -0.43 -0.03 -0.06 -0.04 1.64 1.08 1r81A1 LEU 339 HG -2.13 0.02 -0.22 -0.04 1.64 -0.73 1r81A1 LEU 339 HD13 -0.99 -0.01 -0.07 -0.04 0.93 -0.17 1r81A1 LEU 339 HD23 -1.02 0.03 -0.09 -0.04 0.89 -0.23 1r81A1 ARG 340 H -0.21 0.61 0.08 -0.55 8.46 8.39 1r81A1 ARG 340 HA -0.11 0.03 0.65 -0.75 4.34 4.16 1r81A1 ARG 340 HB2 -0.26 0.05 -0.04 -0.04 1.90 1.61 1r81A1 ARG 340 HB3 -0.08 0.14 -0.22 -0.04 1.80 1.60 1r81A1 ARG 340 HG2 -0.14 -0.05 -0.24 -0.04 1.67 1.20 1r81A1 ARG 340 HG3 -0.29 -0.06 -0.28 -0.04 1.67 1.00 1r81A1 ARG 340 HD2 -1.67 -0.04 -0.27 -0.04 3.22 1.19 1r81A1 ARG 340 HD3 -0.57 0.23 -0.02 -0.04 3.22 2.81 1r81A1 PHE 341 H 0.05 0.32 0.03 -0.55 8.34 8.20 1r81A1 PHE 341 HA -0.27 0.21 0.86 -0.75 4.62 4.66 1r81A1 PHE 341 HB2 -0.08 -0.04 -0.16 -0.04 3.15 2.83 1r81A1 PHE 341 HB3 0.06 0.30 -0.02 -0.04 3.06 3.35 1r81A1 PHE 341 HD2 -0.63 0.08 -0.09 -0.04 7.28 6.60 1r81A1 PHE 341 HE2 -0.54 -0.02 -0.13 -0.04 7.38 6.65 1r81A1 PHE 341 HZ 0.06 0.13 -0.08 -0.04 7.32 7.39 1r81A1 THR 342 H -0.32 0.67 0.26 -0.55 8.28 8.34 1r81A1 THR 342 HA -0.16 0.24 1.19 -0.75 4.39 4.91 1r81A1 THR 342 HB -0.06 -0.10 0.10 -0.04 4.32 4.22 1r81A1 THR 342 HG23 -0.04 -0.03 -0.36 -0.04 1.22 0.75 1r81A1 ALA 343 H -0.14 0.35 0.38 -0.55 8.40 8.44 1r81A1 ALA 343 HA -0.20 0.19 0.62 -0.75 4.34 4.19 1r81A1 ALA 343 HB3 -0.12 -0.03 0.10 -0.04 1.41 1.32 1r81A1 VAL 344 H -0.09 0.41 0.18 -0.55 8.24 8.19 1r81A1 VAL 344 HA 0.01 0.20 0.72 -0.75 4.13 4.31 1r81A1 VAL 344 HB 0.16 -0.04 0.00 -0.04 2.12 2.20 1r81A1 VAL 344 HG13 0.15 -0.02 -0.17 -0.04 0.97 0.90 1r81A1 VAL 344 HG23 0.07 0.01 -0.30 -0.04 0.95 0.69 1r81A1 PRO 345 HA 0.02 0.11 0.28 -0.51 4.44 4.34 1r81A1 PRO 345 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 1r81A1 PRO 345 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 1r81A1 PRO 345 HG2 0.03 0.04 0.04 -0.04 2.03 2.09 1r81A1 PRO 345 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 1r81A1 PRO 345 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 1r81A1 PRO 345 HD3 0.01 0.20 0.15 -0.04 3.65 3.97