============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. HIS 3 0.900 21.492 7.760 107.480 -99.200 -91.000 HIS 19 0.900 34.875 21.124 126.377 -99.200 -91.000 HIS 30 0.900 26.857 -1.036 134.907 -99.200 -91.000 PHE 31 1.000 22.600 -0.617 127.512 -99.200 -91.000 HIS 39 0.900 5.104 9.271 127.034 -99.200 -91.000 PHE 40 1.000 12.306 9.789 131.719 -99.200 -91.000 TYR 44 0.840 19.280 2.262 130.244 -99.200 -91.000 HIS 45 0.900 21.756 2.206 139.272 -99.200 -91.000 HIS 52 0.900 26.254 3.758 141.079 -99.200 -91.000 PHE 70 1.000 22.878 15.919 123.435 -99.200 -91.000 PHE 80 1.000 25.211 27.150 133.758 -99.200 -91.000 HIS 82 0.900 27.932 26.171 143.976 -99.200 -91.000 TYR 105 0.840 23.217 5.999 142.229 -99.200 -91.000 HIS 108 0.900 21.580 9.015 150.969 -99.200 -91.000 PHE 114 1.000 17.427 11.937 152.830 -99.200 -91.000 HIS 120 0.900 15.770 8.602 154.770 -99.200 -91.000 PHE 130 1.000 19.067 17.792 153.825 -99.200 -91.000 PHE 140 1.000 27.820 28.111 139.327 -99.200 -91.000 PHE 146 1.000 19.446 27.713 134.160 -99.200 -91.000 HIS 148 0.900 15.496 24.730 138.183 -99.200 -91.000 PHE 162 1.000 23.409 11.702 154.402 -99.200 -91.000 PHE 169 1.000 21.462 22.672 135.874 -99.200 -91.000 TYR 176 0.840 10.756 14.544 137.923 -99.200 -91.000 TRP 181 1.040 7.217 24.429 144.221 -99.200 -91.000 TRP6 181 1.020 5.571 22.745 143.961 -99.200 -91.000 PHE 192 1.000 8.176 30.797 134.486 -99.200 -91.000 TRP 199 1.040 6.202 32.750 145.030 -99.200 -91.000 TRP6 199 1.020 4.853 34.603 145.552 -99.200 -91.000 PHE 201 1.000 15.838 29.152 148.981 -99.200 -91.000 TRP 206 1.040 4.893 25.688 153.799 -99.200 -91.000 TRP6 206 1.020 3.809 23.788 152.924 -99.200 -91.000 TYR 216 0.840 0.078 27.752 148.170 -99.200 -91.000 TYR 222 0.840 -5.167 29.852 149.208 -99.200 -91.000 TYR 234 0.840 7.962 19.547 164.552 -99.200 -91.000 TYR 240 0.840 5.492 31.886 158.013 -99.200 -91.000 TRP 247 1.040 6.699 32.647 149.318 -99.200 -91.000 TRP6 247 1.020 6.067 31.619 151.352 -99.200 -91.000 HIS 248 0.900 7.726 42.995 149.207 -99.200 -91.000 PHE 257 1.000 17.886 32.220 144.617 -99.200 -91.000 PHE 268 1.000 23.656 24.674 159.223 -99.200 -91.000 PHE 271 1.000 17.592 26.221 164.829 -99.200 -91.000 HIS 275 0.900 14.998 22.139 169.103 -99.200 -91.000 TYR 276 0.840 15.729 13.902 166.879 -99.200 -91.000 HIS 278 0.900 8.998 13.709 164.635 -99.200 -91.000 TYR 283 0.840 0.184 20.743 156.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r1wA1 THR 1050 HA 0.00 -0.01 0.10 -0.75 4.39 3.73 1r1wA1 THR 1050 HB 0.00 -0.03 0.08 -0.04 4.32 4.34 1r1wA1 THR 1050 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.19 1r1wA1 VAL 1051 H 0.00 0.19 0.06 -0.55 8.24 7.95 1r1wA1 VAL 1051 HA 0.03 -0.02 0.38 -0.75 4.13 3.77 1r1wA1 VAL 1051 HB -0.01 -0.02 0.09 -0.04 2.12 2.14 1r1wA1 VAL 1051 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.85 1r1wA1 VAL 1051 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.93 1r1wA1 HIS 1052 H 0.11 0.09 0.23 -0.55 8.41 8.30 1r1wA1 HIS 1052 HA -0.01 0.13 0.79 -0.75 4.63 4.79 1r1wA1 HIS 1052 HB2 -0.01 0.07 0.11 -0.04 3.26 3.39 1r1wA1 HIS 1052 HB3 -0.01 -0.03 0.14 -0.04 3.20 3.26 1r1wA1 HIS 1052 HD2 -0.01 -0.00 -0.08 -0.04 6.97 6.84 1r1wA1 HIS 1052 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.59 1r1wA1 ILE 1053 H -0.15 0.23 0.15 -0.55 8.25 7.94 1r1wA1 ILE 1053 HA -0.31 0.13 0.66 -0.75 4.18 3.91 1r1wA1 ILE 1053 HB -0.10 0.16 -0.11 -0.04 1.89 1.79 1r1wA1 ILE 1053 HG12 -0.09 -0.11 -0.50 -0.04 1.49 0.75 1r1wA1 ILE 1053 HG13 -0.11 -0.05 -0.14 -0.04 1.21 0.87 1r1wA1 ILE 1053 HG23 -0.06 0.05 -0.15 -0.04 0.93 0.72 1r1wA1 ILE 1053 HD13 -0.05 0.03 -0.44 -0.04 0.88 0.38 1r1wA1 ASP 1054 H -0.26 0.25 0.06 -0.55 8.40 7.90 1r1wA1 ASP 1054 HA -0.07 0.13 0.85 -0.75 4.63 4.78 1r1wA1 ASP 1054 HB2 -0.08 0.08 0.02 -0.04 2.71 2.69 1r1wA1 ASP 1054 HB3 -0.08 0.02 0.17 -0.04 2.70 2.77 1r1wA1 LEU 1055 H -0.02 0.23 0.11 -0.55 8.37 8.14 1r1wA1 LEU 1055 HA -0.03 0.10 0.28 -0.75 4.35 3.95 1r1wA1 LEU 1055 HB2 -0.00 0.03 0.03 -0.04 1.64 1.66 1r1wA1 LEU 1055 HB3 -0.00 0.06 0.06 -0.04 1.64 1.72 1r1wA1 LEU 1055 HG -0.02 -0.06 -0.01 -0.04 1.64 1.50 1r1wA1 LEU 1055 HD13 -0.00 0.03 -0.11 -0.04 0.93 0.81 1r1wA1 LEU 1055 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 1r1wA1 SER 1056 H -0.01 0.04 -0.31 -0.55 8.46 7.63 1r1wA1 SER 1056 HA 0.00 0.16 0.56 -0.75 4.49 4.46 1r1wA1 SER 1056 HB2 0.01 0.06 0.11 -0.04 3.95 4.09 1r1wA1 SER 1056 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 1r1wA1 ALA 1057 H -0.02 0.28 -0.39 -0.55 8.40 7.73 1r1wA1 ALA 1057 HA -0.00 0.13 0.63 -0.75 4.34 4.35 1r1wA1 ALA 1057 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 1r1wA1 LEU 1058 H -0.00 0.35 -0.40 -0.55 8.37 7.78 1r1wA1 LEU 1058 HA 0.00 -0.03 0.46 -0.75 4.35 4.03 1r1wA1 LEU 1058 HB2 0.01 0.12 0.03 -0.04 1.64 1.75 1r1wA1 LEU 1058 HB3 0.01 -0.03 -0.08 -0.04 1.64 1.50 1r1wA1 LEU 1058 HG 0.00 -0.06 0.04 -0.04 1.64 1.58 1r1wA1 LEU 1058 HD13 0.02 0.02 -0.02 -0.04 0.93 0.90 1r1wA1 LEU 1058 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.80 1r1wA1 ASN 1059 H 0.01 0.07 0.13 -0.55 8.53 8.19 1r1wA1 ASN 1059 HA 0.01 0.20 0.47 -0.75 4.76 4.68 1r1wA1 ASN 1059 HB2 0.01 0.08 0.16 -0.04 2.88 3.09 1r1wA1 ASN 1059 HB3 0.01 -0.12 0.19 -0.04 2.79 2.83 1r1wA1 ASN 1059 HD21 0.01 0.04 0.03 -0.04 7.03 7.06 1r1wA1 ASN 1059 HD22 0.01 0.03 0.05 -0.04 7.74 7.78 1r1wA1 PRO 1060 HA 0.01 0.09 0.39 -0.51 4.44 4.42 1r1wA1 PRO 1060 HB2 0.01 -0.00 0.03 -0.04 2.28 2.27 1r1wA1 PRO 1060 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 1r1wA1 PRO 1060 HG2 0.01 0.03 0.10 -0.04 2.03 2.12 1r1wA1 PRO 1060 HG3 0.01 0.12 0.12 -0.04 2.03 2.23 1r1wA1 PRO 1060 HD2 0.01 0.03 0.24 -0.04 3.68 3.91 1r1wA1 PRO 1060 HD3 0.01 0.37 0.29 -0.04 3.65 4.27 1r1wA1 GLU 1061 H 0.01 0.10 -0.27 -0.55 8.60 7.89 1r1wA1 GLU 1061 HA 0.01 0.12 0.47 -0.75 4.29 4.13 1r1wA1 GLU 1061 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 1r1wA1 GLU 1061 HB3 0.01 0.06 0.01 -0.04 1.99 2.04 1r1wA1 GLU 1061 HG2 0.01 0.05 0.01 -0.04 2.34 2.36 1r1wA1 GLU 1061 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 1r1wA1 LEU 1062 H 0.01 0.13 -0.15 -0.55 8.37 7.81 1r1wA1 LEU 1062 HA 0.01 0.10 0.52 -0.75 4.35 4.23 1r1wA1 LEU 1062 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 1r1wA1 LEU 1062 HB3 0.01 0.09 0.10 -0.04 1.64 1.80 1r1wA1 LEU 1062 HG 0.01 0.02 -0.22 -0.04 1.64 1.42 1r1wA1 LEU 1062 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1r1wA1 LEU 1062 HD23 0.01 0.02 0.04 -0.04 0.89 0.92 1r1wA1 VAL 1063 H 0.01 0.42 -0.16 -0.55 8.24 7.96 1r1wA1 VAL 1063 HA 0.02 0.04 0.34 -0.75 4.13 3.77 1r1wA1 VAL 1063 HB 0.01 0.07 0.05 -0.04 2.12 2.21 1r1wA1 VAL 1063 HG13 0.02 0.00 -0.14 -0.04 0.97 0.80 1r1wA1 VAL 1063 HG23 0.01 0.02 -0.13 -0.04 0.95 0.81 1r1wA1 GLN 1064 H 0.02 0.42 -0.27 -0.55 8.47 8.09 1r1wA1 GLN 1064 HA 0.03 0.05 0.52 -0.75 4.36 4.19 1r1wA1 GLN 1064 HB2 0.01 -0.04 0.10 -0.04 2.15 2.18 1r1wA1 GLN 1064 HB3 0.01 0.16 0.20 -0.04 2.02 2.36 1r1wA1 GLN 1064 HG2 0.02 0.08 -0.18 -0.04 2.40 2.28 1r1wA1 GLN 1064 HG3 0.01 -0.03 -0.05 -0.04 2.39 2.28 1r1wA1 GLN 1064 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.88 1r1wA1 GLN 1064 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1r1wA1 ALA 1065 H 0.03 0.39 -0.19 -0.55 8.40 8.09 1r1wA1 ALA 1065 HA 0.05 0.02 0.34 -0.75 4.34 3.99 1r1wA1 ALA 1065 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 1r1wA1 VAL 1066 H 0.04 0.33 -0.44 -0.55 8.24 7.62 1r1wA1 VAL 1066 HA -0.02 0.14 0.68 -0.75 4.13 4.18 1r1wA1 VAL 1066 HB -0.01 0.03 -0.01 -0.04 2.12 2.08 1r1wA1 VAL 1066 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 1r1wA1 VAL 1066 HG23 -0.11 -0.02 0.05 -0.04 0.95 0.82 1r1wA1 GLN 1067 H 0.08 0.41 -0.28 -0.55 8.47 8.13 1r1wA1 GLN 1067 HA 0.01 0.01 0.31 -0.75 4.36 3.93 1r1wA1 GLN 1067 HB2 0.07 0.13 0.17 -0.04 2.15 2.48 1r1wA1 GLN 1067 HB3 0.04 -0.03 0.02 -0.04 2.02 2.01 1r1wA1 GLN 1067 HG2 0.03 0.16 0.23 -0.04 2.40 2.78 1r1wA1 GLN 1067 HG3 0.03 -0.09 0.06 -0.04 2.39 2.35 1r1wA1 GLN 1067 HE21 0.01 -0.11 -0.03 -0.04 6.97 6.80 1r1wA1 GLN 1067 HE22 0.02 0.65 0.08 -0.04 7.69 8.40 1r1wA1 HIS 1068 H 0.33 0.15 -0.27 -0.55 8.41 8.08 1r1wA1 HIS 1068 HA -0.00 0.08 0.43 -0.75 4.63 4.39 1r1wA1 HIS 1068 HB2 -0.00 0.02 0.09 -0.04 3.26 3.33 1r1wA1 HIS 1068 HB3 -0.00 -0.05 0.07 -0.04 3.20 3.17 1r1wA1 HIS 1068 HD2 -0.00 0.01 -0.09 -0.04 6.97 6.84 1r1wA1 HIS 1068 HE1 -0.01 0.12 0.14 -0.04 7.75 7.94 1r1wA1 VAL 1069 H -0.37 0.30 -0.35 -0.55 8.24 7.27 1r1wA1 VAL 1069 HA -0.21 0.19 0.65 -0.75 4.13 4.00 1r1wA1 VAL 1069 HB -0.23 0.06 0.02 -0.04 2.12 1.93 1r1wA1 VAL 1069 HG13 -0.19 -0.06 -0.04 -0.04 0.97 0.65 1r1wA1 VAL 1069 HG23 -0.61 -0.02 -0.11 -0.04 0.95 0.17 1r1wA1 VAL 1070 H -0.08 0.25 -0.14 -0.55 8.24 7.73 1r1wA1 VAL 1070 HA -0.03 0.15 0.55 -0.75 4.13 4.05 1r1wA1 VAL 1070 HB -0.01 0.11 0.14 -0.04 2.12 2.32 1r1wA1 VAL 1070 HG13 0.01 -0.05 -0.20 -0.04 0.97 0.69 1r1wA1 VAL 1070 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.85 1r1wA1 ILE 1071 H -0.01 0.61 0.34 -0.55 8.25 8.65 1r1wA1 ILE 1071 HA -0.01 0.12 0.79 -0.75 4.18 4.33 1r1wA1 ILE 1071 HB -0.00 -0.04 -0.06 -0.04 1.89 1.75 1r1wA1 ILE 1071 HG12 -0.01 0.05 -0.11 -0.04 1.49 1.38 1r1wA1 ILE 1071 HG13 -0.02 0.09 -0.14 -0.04 1.21 1.10 1r1wA1 ILE 1071 HG23 -0.01 0.03 -0.23 -0.04 0.93 0.69 1r1wA1 ILE 1071 HD13 -0.01 -0.01 -0.34 -0.04 0.88 0.46 1r1wA1 GLY 1072 H 0.00 0.15 0.10 -0.55 8.43 8.13 1r1wA1 GLY 1072 HA2 0.01 0.13 0.48 -0.51 4.01 4.11 1r1wA1 GLY 1072 HA3 0.00 -0.02 0.33 -0.51 4.01 3.81 1r1wA1 PRO 1073 HA 0.01 0.16 0.49 -0.51 4.44 4.58 1r1wA1 PRO 1073 HB2 0.01 0.05 0.00 -0.04 2.28 2.30 1r1wA1 PRO 1073 HB3 0.01 0.03 0.13 -0.04 2.02 2.16 1r1wA1 PRO 1073 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 1r1wA1 PRO 1073 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1r1wA1 PRO 1073 HD2 0.01 0.07 0.25 -0.04 3.68 3.97 1r1wA1 PRO 1073 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 1r1wA1 SER 1074 H 0.00 0.08 -0.20 -0.55 8.46 7.80 1r1wA1 SER 1074 HA 0.00 0.13 0.45 -0.75 4.49 4.32 1r1wA1 SER 1074 HB2 0.00 0.02 -0.06 -0.04 3.95 3.87 1r1wA1 SER 1074 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 1r1wA1 SER 1075 H -0.00 0.29 -0.50 -0.55 8.46 7.70 1r1wA1 SER 1075 HA -0.00 0.13 0.75 -0.75 4.49 4.61 1r1wA1 SER 1075 HB2 -0.00 0.13 0.03 -0.04 3.95 4.06 1r1wA1 SER 1075 HB3 -0.00 0.09 0.12 -0.04 3.93 4.10 1r1wA1 LEU 1076 H -0.01 0.36 -0.29 -0.55 8.37 7.89 1r1wA1 LEU 1076 HA -0.04 0.30 1.03 -0.75 4.35 4.89 1r1wA1 LEU 1076 HB2 -0.02 0.01 -0.26 -0.04 1.64 1.32 1r1wA1 LEU 1076 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.56 1r1wA1 LEU 1076 HG -0.09 -0.09 -0.45 -0.04 1.64 0.97 1r1wA1 LEU 1076 HD13 -0.06 0.05 -0.21 -0.04 0.93 0.67 1r1wA1 LEU 1076 HD23 -0.03 -0.01 -0.21 -0.04 0.89 0.60 1r1wA1 ILE 1077 H -0.09 0.67 0.24 -0.55 8.25 8.53 1r1wA1 ILE 1077 HA -0.06 0.16 0.88 -0.75 4.18 4.41 1r1wA1 ILE 1077 HB -0.04 -0.06 0.14 -0.04 1.89 1.90 1r1wA1 ILE 1077 HG12 0.02 0.02 -0.06 -0.04 1.49 1.43 1r1wA1 ILE 1077 HG13 -0.01 0.01 -0.34 -0.04 1.21 0.83 1r1wA1 ILE 1077 HG23 0.08 -0.01 -0.18 -0.04 0.93 0.77 1r1wA1 ILE 1077 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.79 1r1wA1 VAL 1078 H -0.19 0.20 0.01 -0.55 8.24 7.71 1r1wA1 VAL 1078 HA -0.44 0.16 0.78 -0.75 4.13 3.88 1r1wA1 VAL 1078 HB -0.97 -0.04 0.09 -0.04 2.12 1.15 1r1wA1 VAL 1078 HG13 -1.12 0.01 -0.20 -0.04 0.97 -0.38 1r1wA1 VAL 1078 HG23 -0.20 0.02 -0.11 -0.04 0.95 0.61 1r1wA1 HIS 1079 H -0.39 0.67 0.18 -0.55 8.41 8.33 1r1wA1 HIS 1079 HA -0.09 0.05 0.64 -0.75 4.63 4.47 1r1wA1 HIS 1079 HB2 0.03 0.10 0.17 -0.04 3.26 3.52 1r1wA1 HIS 1079 HB3 -0.01 -0.08 0.04 -0.04 3.20 3.11 1r1wA1 HIS 1079 HD2 -0.04 -0.03 -0.23 -0.04 6.97 6.62 1r1wA1 HIS 1079 HE1 -0.06 -0.01 -0.11 -0.04 7.75 7.53 1r1wA1 PHE 1080 H 0.06 0.28 0.10 -0.55 8.34 8.24 1r1wA1 PHE 1080 HA -0.31 0.10 0.07 -0.75 4.62 3.73 1r1wA1 PHE 1080 HB2 -0.06 -0.02 0.06 -0.04 3.15 3.09 1r1wA1 PHE 1080 HB3 -0.08 0.02 -0.01 -0.04 3.06 2.95 1r1wA1 PHE 1080 HD2 -0.38 0.01 0.02 -0.04 7.28 6.89 1r1wA1 PHE 1080 HE2 -0.21 0.01 -0.01 -0.04 7.38 7.13 1r1wA1 PHE 1080 HZ -0.14 -0.00 -0.03 -0.04 7.32 7.11 1r1wA1 ASN 1081 H 0.16 0.05 -0.26 -0.55 8.53 7.94 1r1wA1 ASN 1081 HA 0.16 0.20 0.76 -0.75 4.76 5.12 1r1wA1 ASN 1081 HB2 0.08 0.02 0.13 -0.04 2.88 3.07 1r1wA1 ASN 1081 HB3 0.10 -0.03 0.03 -0.04 2.79 2.84 1r1wA1 ASN 1081 HD21 0.02 -0.00 -0.08 -0.04 7.03 6.93 1r1wA1 ASN 1081 HD22 0.04 0.00 -0.01 -0.04 7.74 7.73 1r1wA1 GLU 1082 H 0.20 0.45 -0.36 -0.55 8.60 8.35 1r1wA1 GLU 1082 HA 0.16 0.17 0.81 -0.75 4.29 4.68 1r1wA1 GLU 1082 HB2 0.25 0.09 0.24 -0.04 2.09 2.62 1r1wA1 GLU 1082 HB3 0.33 -0.02 0.13 -0.04 1.99 2.39 1r1wA1 GLU 1082 HG2 0.02 0.06 -0.03 -0.04 2.34 2.36 1r1wA1 GLU 1082 HG3 0.05 -0.10 -0.27 -0.04 2.34 1.98 1r1wA1 VAL 1083 H 0.15 0.20 -0.11 -0.55 8.24 7.93 1r1wA1 VAL 1083 HA 0.05 0.12 0.74 -0.75 4.13 4.28 1r1wA1 VAL 1083 HB 0.06 -0.02 0.07 -0.04 2.12 2.20 1r1wA1 VAL 1083 HG13 -0.09 0.01 -0.20 -0.04 0.97 0.65 1r1wA1 VAL 1083 HG23 0.14 -0.00 -0.07 -0.04 0.95 0.98 1r1wA1 ILE 1084 H -0.09 0.37 0.39 -0.55 8.25 8.36 1r1wA1 ILE 1084 HA 0.00 0.08 0.72 -0.75 4.18 4.23 1r1wA1 ILE 1084 HB -0.10 0.02 -0.07 -0.04 1.89 1.70 1r1wA1 ILE 1084 HG12 -0.32 0.00 -0.04 -0.04 1.49 1.10 1r1wA1 ILE 1084 HG13 -0.63 -0.04 -0.11 -0.04 1.21 0.39 1r1wA1 ILE 1084 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1r1wA1 ILE 1084 HD13 -0.28 -0.00 -0.22 -0.04 0.88 0.34 1r1wA1 GLY 1085 H -0.05 0.43 0.26 -0.55 8.43 8.53 1r1wA1 GLY 1085 HA2 0.06 0.06 0.37 -0.51 4.01 3.99 1r1wA1 GLY 1085 HA3 0.12 0.09 0.39 -0.51 4.01 4.10 1r1wA1 ARG 1086 H 0.08 0.26 0.21 -0.55 8.46 8.45 1r1wA1 ARG 1086 HA -0.29 0.20 0.78 -0.75 4.34 4.27 1r1wA1 ARG 1086 HB2 -0.19 0.12 0.19 -0.04 1.90 1.98 1r1wA1 ARG 1086 HB3 -0.13 -0.02 -0.07 -0.04 1.80 1.54 1r1wA1 ARG 1086 HG2 -0.04 -0.00 -0.05 -0.04 1.67 1.54 1r1wA1 ARG 1086 HG3 -0.02 -0.06 0.03 -0.04 1.67 1.57 1r1wA1 ARG 1086 HD2 -0.11 0.08 -0.36 -0.04 3.22 2.78 1r1wA1 ARG 1086 HD3 -0.05 -0.00 -0.07 -0.04 3.22 3.05 1r1wA1 GLY 1087 H -0.72 0.75 0.31 -0.55 8.43 8.21 1r1wA1 GLY 1087 HA2 -0.09 0.08 0.37 -0.51 4.01 3.85 1r1wA1 GLY 1087 HA3 -0.14 -0.00 0.47 -0.51 4.01 3.82 1r1wA1 HIS 1088 H 0.17 0.16 0.14 -0.55 8.41 8.33 1r1wA1 HIS 1088 HA -0.11 0.12 0.40 -0.75 4.63 4.28 1r1wA1 HIS 1088 HB2 0.02 -0.02 0.11 -0.04 3.26 3.33 1r1wA1 HIS 1088 HB3 -0.01 0.05 0.04 -0.04 3.20 3.23 1r1wA1 HIS 1088 HD2 -0.01 0.01 0.02 -0.04 6.97 6.95 1r1wA1 HIS 1088 HE1 -0.02 0.01 0.00 -0.04 7.75 7.70 1r1wA1 PHE 1089 H -0.09 -0.01 -0.33 -0.55 8.34 7.36 1r1wA1 PHE 1089 HA 0.00 0.07 0.48 -0.75 4.62 4.42 1r1wA1 PHE 1089 HB2 -0.02 0.31 0.06 -0.04 3.15 3.45 1r1wA1 PHE 1089 HB3 -0.03 -0.12 -0.04 -0.04 3.06 2.83 1r1wA1 PHE 1089 HD2 -0.01 -0.00 -0.36 -0.04 7.28 6.86 1r1wA1 PHE 1089 HE2 -0.01 -0.03 -0.40 -0.04 7.38 6.90 1r1wA1 PHE 1089 HZ 0.00 -0.05 -0.55 -0.04 7.32 6.68 1r1wA1 GLY 1090 H -0.53 0.31 -0.38 -0.55 8.43 7.29 1r1wA1 GLY 1090 HA2 -0.15 -0.03 0.28 -0.51 4.01 3.61 1r1wA1 GLY 1090 HA3 -0.03 0.39 0.93 -0.51 4.01 4.79 1r1wA1 CYS 1091 H 0.01 0.62 0.30 -0.55 8.50 8.88 1r1wA1 CYS 1091 HA -0.17 0.15 1.02 -0.75 4.58 4.83 1r1wA1 CYS 1091 HB2 -0.14 -0.02 -0.22 -0.04 2.97 2.55 1r1wA1 CYS 1091 HB3 -0.18 -0.03 0.02 -0.04 2.97 2.74 1r1wA1 VAL 1092 H -0.12 0.85 0.44 -0.55 8.24 8.86 1r1wA1 VAL 1092 HA -0.06 0.35 1.12 -0.75 4.13 4.79 1r1wA1 VAL 1092 HB -0.01 -0.12 0.15 -0.04 2.12 2.10 1r1wA1 VAL 1092 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.70 1r1wA1 VAL 1092 HG23 0.11 0.02 -0.16 -0.04 0.95 0.88 1r1wA1 TYR 1093 H 0.05 0.75 0.37 -0.55 8.29 8.91 1r1wA1 TYR 1093 HA -0.03 0.06 1.13 -0.75 4.56 4.96 1r1wA1 TYR 1093 HB2 -0.15 -0.05 -0.01 -0.04 3.06 2.81 1r1wA1 TYR 1093 HB3 -0.10 0.20 -0.01 -0.04 2.98 3.03 1r1wA1 TYR 1093 HD2 -0.01 0.10 -0.13 -0.04 7.15 7.07 1r1wA1 TYR 1093 HE2 0.13 0.06 -0.06 -0.04 6.85 6.94 1r1wA1 HIS 1094 H 0.12 0.55 0.36 -0.55 8.41 8.89 1r1wA1 HIS 1094 HA 0.11 0.14 0.83 -0.75 4.63 4.96 1r1wA1 HIS 1094 HB2 0.16 -0.02 0.21 -0.04 3.26 3.58 1r1wA1 HIS 1094 HB3 0.17 0.01 0.14 -0.04 3.20 3.49 1r1wA1 HIS 1094 HD2 0.09 0.02 -0.09 -0.04 6.97 6.95 1r1wA1 HIS 1094 HE1 0.04 -0.00 -0.03 -0.04 7.75 7.71 1r1wA1 GLY 1095 H 0.17 0.54 0.43 -0.55 8.43 9.03 1r1wA1 GLY 1095 HA2 -0.51 0.13 0.84 -0.51 4.01 3.95 1r1wA1 GLY 1095 HA3 -0.13 0.01 0.25 -0.51 4.01 3.63 1r1wA1 THR 1096 H -0.32 0.65 0.31 -0.55 8.28 8.38 1r1wA1 THR 1096 HA 0.01 0.26 0.79 -0.75 4.39 4.69 1r1wA1 THR 1096 HB 0.01 -0.06 0.12 -0.04 4.32 4.35 1r1wA1 THR 1096 HG23 0.02 -0.00 -0.17 -0.04 1.22 1.02 1r1wA1 LEU 1097 H 0.01 0.63 0.29 -0.55 8.37 8.75 1r1wA1 LEU 1097 HA -0.02 0.33 0.98 -0.75 4.35 4.89 1r1wA1 LEU 1097 HB2 -0.01 -0.06 -0.06 -0.04 1.64 1.47 1r1wA1 LEU 1097 HB3 0.01 -0.02 0.12 -0.04 1.64 1.71 1r1wA1 LEU 1097 HG 0.00 0.03 -0.14 -0.04 1.64 1.49 1r1wA1 LEU 1097 HD13 -0.01 0.06 -0.04 -0.04 0.93 0.89 1r1wA1 LEU 1097 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 1r1wA1 LEU 1098 H -0.00 0.67 0.16 -0.55 8.37 8.65 1r1wA1 LEU 1098 HA 0.00 0.22 -5.30 -0.75 4.35 -1.48 1r1wA1 LEU 1098 HB2 0.00 -0.01 0.09 -0.04 1.64 1.69 1r1wA1 LEU 1098 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 1r1wA1 LEU 1098 HG -0.00 0.06 -0.21 -0.04 1.64 1.45 1r1wA1 LEU 1098 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 1r1wA1 LEU 1098 HD23 0.00 -0.01 -0.32 -0.04 0.89 0.53 1r1wA1 LYS 1104 HA 0.01 0.04 0.33 -0.75 4.32 3.95 1r1wA1 LYS 1104 HB2 0.00 -0.04 0.03 -0.04 1.87 1.82 1r1wA1 LYS 1104 HB3 0.00 -0.03 -0.08 -0.04 1.79 1.65 1r1wA1 LYS 1104 HG2 0.00 -0.00 -0.07 -0.04 1.46 1.35 1r1wA1 LYS 1104 HG3 0.00 -0.01 0.02 -0.04 1.46 1.42 1r1wA1 LYS 1104 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1r1wA1 LYS 1104 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.58 1r1wA1 LYS 1104 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1r1wA1 LYS 1104 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 1r1wA1 ILE 1105 H 0.02 0.44 0.35 -0.55 8.25 8.52 1r1wA1 ILE 1105 HA 0.05 0.08 0.70 -0.75 4.18 4.26 1r1wA1 ILE 1105 HB 0.04 -0.01 0.05 -0.04 1.89 1.93 1r1wA1 ILE 1105 HG12 0.02 0.24 0.24 -0.04 1.49 1.94 1r1wA1 ILE 1105 HG13 0.03 -0.05 -0.09 -0.04 1.21 1.06 1r1wA1 ILE 1105 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 1r1wA1 ILE 1105 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.73 1r1wA1 HIS 1106 H 0.15 0.13 0.18 -0.55 8.41 8.32 1r1wA1 HIS 1106 HA -0.00 0.23 0.66 -0.75 4.63 4.76 1r1wA1 HIS 1106 HB2 -0.02 -0.00 0.16 -0.04 3.26 3.35 1r1wA1 HIS 1106 HB3 0.04 -0.05 0.21 -0.04 3.20 3.36 1r1wA1 HIS 1106 HD2 -0.05 0.17 0.29 -0.04 6.97 7.34 1r1wA1 HIS 1106 HE1 -0.75 0.00 -0.01 -0.04 7.75 6.95 1r1wA1 CYS 1107 H 0.23 0.51 0.35 -0.55 8.50 9.05 1r1wA1 CYS 1107 HA 0.08 -0.02 0.95 -0.75 4.58 4.83 1r1wA1 CYS 1107 HB2 0.03 0.22 0.06 -0.04 2.97 3.24 1r1wA1 CYS 1107 HB3 0.04 -0.01 -0.22 -0.04 2.97 2.75 1r1wA1 ALA 1108 H 0.04 0.65 0.14 -0.55 8.40 8.68 1r1wA1 ALA 1108 HA 0.04 0.23 0.91 -0.75 4.34 4.76 1r1wA1 ALA 1108 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.36 1r1wA1 VAL 1109 H 0.03 0.75 0.23 -0.55 8.24 8.71 1r1wA1 VAL 1109 HA 0.02 0.29 1.08 -0.75 4.13 4.76 1r1wA1 VAL 1109 HB 0.06 -0.05 0.05 -0.04 2.12 2.13 1r1wA1 VAL 1109 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.70 1r1wA1 VAL 1109 HG23 -0.05 -0.00 -0.31 -0.04 0.95 0.55 1r1wA1 LYS 1110 H 0.04 0.71 0.33 -0.55 8.42 8.95 1r1wA1 LYS 1110 HA 0.06 0.20 0.96 -0.75 4.32 4.79 1r1wA1 LYS 1110 HB2 0.02 -0.04 0.04 -0.04 1.87 1.85 1r1wA1 LYS 1110 HB3 0.04 -0.06 0.20 -0.04 1.79 1.94 1r1wA1 LYS 1110 HG2 0.10 -0.00 -0.39 -0.04 1.46 1.13 1r1wA1 LYS 1110 HG3 0.11 -0.02 -0.12 -0.04 1.46 1.39 1r1wA1 LYS 1110 HD2 -0.01 -0.00 -0.13 -0.04 1.69 1.51 1r1wA1 LYS 1110 HD3 0.04 -0.06 -0.07 -0.04 1.68 1.55 1r1wA1 LYS 1110 HE2 0.13 -0.02 -0.12 -0.04 2.99 2.93 1r1wA1 LYS 1110 HE3 0.07 0.24 -0.09 -0.04 2.99 3.17 1r1wA1 SER 1111 H 0.10 0.87 0.43 -0.55 8.46 9.31 1r1wA1 SER 1111 HA 0.10 0.22 1.01 -0.75 4.49 5.06 1r1wA1 SER 1111 HB2 0.33 -0.07 0.05 -0.04 3.95 4.22 1r1wA1 SER 1111 HB3 0.21 -0.08 0.24 -0.04 3.93 4.25 1r1wA1 LEU 1112 H 0.02 0.37 0.15 -0.55 8.37 8.36 1r1wA1 LEU 1112 HA 0.04 0.22 0.74 -0.75 4.35 4.59 1r1wA1 LEU 1112 HB2 -0.11 0.06 0.01 -0.04 1.64 1.56 1r1wA1 LEU 1112 HB3 -0.04 -0.04 0.14 -0.04 1.64 1.67 1r1wA1 LEU 1112 HG -0.07 -0.06 -0.10 -0.04 1.64 1.37 1r1wA1 LEU 1112 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1r1wA1 LEU 1112 HD23 0.07 0.01 -0.17 -0.04 0.89 0.76 1r1wA1 ASN 1113 H -0.02 0.17 0.15 -0.55 8.53 8.29 1r1wA1 ASN 1113 HA -0.03 0.01 0.54 -0.75 4.76 4.52 1r1wA1 ASN 1113 HB2 -0.03 -0.02 0.03 -0.04 2.88 2.82 1r1wA1 ASN 1113 HB3 -0.04 -0.03 0.10 -0.04 2.79 2.78 1r1wA1 ASN 1113 HD21 -0.09 0.05 -0.09 -0.04 7.03 6.87 1r1wA1 ASN 1113 HD22 -0.05 -0.03 0.00 -0.04 7.74 7.61 1r1wA1 ARG 1114 H -0.04 0.03 0.15 -0.55 8.46 8.04 1r1wA1 ARG 1114 HA -0.07 0.21 0.45 -0.75 4.34 4.18 1r1wA1 ARG 1114 HB2 -0.03 -0.07 0.13 -0.04 1.90 1.89 1r1wA1 ARG 1114 HB3 -0.03 -0.08 -0.01 -0.04 1.80 1.64 1r1wA1 ARG 1114 HG2 -0.04 0.16 -0.07 -0.04 1.67 1.68 1r1wA1 ARG 1114 HG3 -0.04 -0.04 -0.29 -0.04 1.67 1.26 1r1wA1 ARG 1114 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 1r1wA1 ARG 1114 HD3 -0.02 -0.08 -0.03 -0.04 3.22 3.04 1r1wA1 ILE 1115 H -0.10 0.70 0.37 -0.55 8.25 8.67 1r1wA1 ILE 1115 HA -0.06 0.06 0.86 -0.75 4.18 4.28 1r1wA1 ILE 1115 HB -0.13 0.01 0.17 -0.04 1.89 1.89 1r1wA1 ILE 1115 HG12 -0.11 -0.03 -0.05 -0.04 1.49 1.26 1r1wA1 ILE 1115 HG13 -0.17 0.25 -0.03 -0.04 1.21 1.22 1r1wA1 ILE 1115 HG23 -0.05 -0.05 -0.16 -0.04 0.93 0.63 1r1wA1 ILE 1115 HD13 -0.36 -0.01 -0.04 -0.04 0.88 0.44 1r1wA1 THR 1116 H -0.04 0.13 0.08 -0.55 8.28 7.90 1r1wA1 THR 1116 HA -0.05 0.22 0.72 -0.75 4.39 4.53 1r1wA1 THR 1116 HB -0.03 -0.01 -0.02 -0.04 4.32 4.22 1r1wA1 THR 1116 HG23 -0.03 0.05 -0.25 -0.04 1.22 0.95 1r1wA1 ASP 1117 H -0.03 0.13 -0.03 -0.55 8.40 7.91 1r1wA1 ASP 1117 HA -0.03 0.24 0.90 -0.75 4.63 4.99 1r1wA1 ASP 1117 HB2 -0.02 0.14 -0.00 -0.04 2.71 2.79 1r1wA1 ASP 1117 HB3 -0.01 -0.03 0.13 -0.04 2.70 2.74 1r1wA1 ILE 1118 H -0.02 0.25 0.11 -0.55 8.25 8.04 1r1wA1 ILE 1118 HA -0.01 0.11 0.28 -0.75 4.18 3.80 1r1wA1 ILE 1118 HB -0.01 0.00 0.09 -0.04 1.89 1.93 1r1wA1 ILE 1118 HG12 -0.04 -0.01 -0.05 -0.04 1.49 1.35 1r1wA1 ILE 1118 HG13 -0.03 0.07 -0.03 -0.04 1.21 1.18 1r1wA1 ILE 1118 HG23 -0.00 0.04 -0.19 -0.04 0.93 0.73 1r1wA1 ILE 1118 HD13 -0.03 0.04 -0.16 -0.04 0.88 0.69 1r1wA1 GLY 1119 H -0.00 0.11 -0.10 -0.55 8.43 7.89 1r1wA1 GLY 1119 HA2 0.01 0.11 0.52 -0.51 4.01 4.14 1r1wA1 GLY 1119 HA3 0.00 0.10 0.27 -0.51 4.01 3.87 1r1wA1 GLU 1120 H 0.00 0.08 -0.27 -0.55 8.60 7.87 1r1wA1 GLU 1120 HA 0.02 0.10 0.49 -0.75 4.29 4.14 1r1wA1 GLU 1120 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 1r1wA1 GLU 1120 HB3 -0.00 0.09 0.02 -0.04 1.99 2.05 1r1wA1 GLU 1120 HG2 0.01 0.05 0.01 -0.04 2.34 2.36 1r1wA1 GLU 1120 HG3 -0.00 -0.11 0.02 -0.04 2.34 2.21 1r1wA1 VAL 1121 H 0.00 0.43 -0.12 -0.55 8.24 8.01 1r1wA1 VAL 1121 HA 0.04 0.11 0.49 -0.75 4.13 4.01 1r1wA1 VAL 1121 HB 0.01 0.04 0.09 -0.04 2.12 2.22 1r1wA1 VAL 1121 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 1r1wA1 VAL 1121 HG23 -0.04 0.04 -0.11 -0.04 0.95 0.80 1r1wA1 SER 1122 H 0.03 0.48 -0.24 -0.55 8.46 8.19 1r1wA1 SER 1122 HA 0.04 0.01 0.36 -0.75 4.49 4.15 1r1wA1 SER 1122 HB2 0.02 0.13 0.18 -0.04 3.95 4.23 1r1wA1 SER 1122 HB3 0.02 -0.06 0.06 -0.04 3.93 3.92 1r1wA1 GLN 1123 H 0.05 0.40 -0.25 -0.55 8.47 8.12 1r1wA1 GLN 1123 HA 0.02 0.02 0.46 -0.75 4.36 4.10 1r1wA1 GLN 1123 HB2 0.03 0.03 0.12 -0.04 2.15 2.29 1r1wA1 GLN 1123 HB3 0.05 0.11 0.12 -0.04 2.02 2.26 1r1wA1 GLN 1123 HG2 0.03 0.01 -0.13 -0.04 2.40 2.27 1r1wA1 GLN 1123 HG3 0.02 -0.03 0.05 -0.04 2.39 2.38 1r1wA1 GLN 1123 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1r1wA1 GLN 1123 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1r1wA1 PHE 1124 H 0.18 0.44 -0.24 -0.55 8.34 8.16 1r1wA1 PHE 1124 HA -0.03 0.02 0.44 -0.75 4.62 4.29 1r1wA1 PHE 1124 HB2 -0.02 0.03 0.12 -0.04 3.15 3.23 1r1wA1 PHE 1124 HB3 -0.02 0.15 0.21 -0.04 3.06 3.36 1r1wA1 PHE 1124 HD2 -0.03 -0.00 -0.06 -0.04 7.28 7.15 1r1wA1 PHE 1124 HE2 -0.03 0.02 -0.09 -0.04 7.38 7.23 1r1wA1 PHE 1124 HZ -0.03 0.12 -0.04 -0.04 7.32 7.33 1r1wA1 LEU 1125 H 0.10 0.48 -0.16 -0.55 8.37 8.24 1r1wA1 LEU 1125 HA -0.24 0.06 0.37 -0.75 4.35 3.79 1r1wA1 LEU 1125 HB2 0.01 0.05 0.08 -0.04 1.64 1.74 1r1wA1 LEU 1125 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.53 1r1wA1 LEU 1125 HG 0.17 0.25 0.01 -0.04 1.64 2.04 1r1wA1 LEU 1125 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.78 1r1wA1 LEU 1125 HD23 0.10 -0.00 -0.09 -0.04 0.89 0.85 1r1wA1 THR 1126 H -0.03 0.49 -0.19 -0.55 8.28 7.99 1r1wA1 THR 1126 HA -0.04 0.02 0.44 -0.75 4.39 4.06 1r1wA1 THR 1126 HB -0.02 0.12 0.18 -0.04 4.32 4.55 1r1wA1 THR 1126 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1r1wA1 GLU 1127 H -0.10 0.58 -0.13 -0.55 8.60 8.40 1r1wA1 GLU 1127 HA -0.12 0.00 0.51 -0.75 4.29 3.92 1r1wA1 GLU 1127 HB2 -0.07 0.05 0.12 -0.04 2.09 2.14 1r1wA1 GLU 1127 HB3 -0.17 0.16 0.14 -0.04 1.99 2.08 1r1wA1 GLU 1127 HG2 -0.19 -0.03 -0.16 -0.04 2.34 1.92 1r1wA1 GLU 1127 HG3 -0.16 -0.07 0.07 -0.04 2.34 2.14 1r1wA1 GLY 1128 H -0.31 0.46 -0.28 -0.55 8.43 7.76 1r1wA1 GLY 1128 HA2 -0.27 -0.02 0.42 -0.51 4.01 3.63 1r1wA1 GLY 1128 HA3 -0.32 0.09 0.28 -0.51 4.01 3.55 1r1wA1 ILE 1129 H -0.13 0.39 -0.18 -0.55 8.25 7.78 1r1wA1 ILE 1129 HA -0.07 0.05 0.37 -0.75 4.18 3.78 1r1wA1 ILE 1129 HB -0.02 0.06 0.17 -0.04 1.89 2.06 1r1wA1 ILE 1129 HG12 0.08 0.09 -0.00 -0.04 1.49 1.62 1r1wA1 ILE 1129 HG13 -0.07 0.07 0.04 -0.04 1.21 1.21 1r1wA1 ILE 1129 HG23 0.09 -0.02 -0.12 -0.04 0.93 0.85 1r1wA1 ILE 1129 HD13 0.02 -0.05 -0.19 -0.04 0.88 0.62 1r1wA1 ILE 1130 H -0.08 0.45 -0.12 -0.55 8.25 7.95 1r1wA1 ILE 1130 HA 0.00 0.03 0.41 -0.75 4.18 3.87 1r1wA1 ILE 1130 HB -0.15 0.05 0.19 -0.04 1.89 1.93 1r1wA1 ILE 1130 HG12 0.01 -0.03 0.03 -0.04 1.49 1.45 1r1wA1 ILE 1130 HG13 -0.03 0.07 0.09 -0.04 1.21 1.30 1r1wA1 ILE 1130 HG23 -0.16 -0.01 -0.09 -0.04 0.93 0.63 1r1wA1 ILE 1130 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.73 1r1wA1 MET 1131 H -0.22 0.68 -0.04 -0.55 8.47 8.35 1r1wA1 MET 1131 HA -0.51 -0.01 0.30 -0.75 4.52 3.54 1r1wA1 MET 1131 HB2 -0.31 -0.05 0.13 -0.04 2.15 1.88 1r1wA1 MET 1131 HB3 -0.22 0.08 0.10 -0.04 2.03 1.95 1r1wA1 MET 1131 HG2 -0.13 0.06 -0.04 -0.04 2.63 2.48 1r1wA1 MET 1131 HG3 -0.23 -0.02 0.02 -0.04 2.56 2.28 1r1wA1 MET 1131 HE3 -0.67 0.04 -0.15 -0.04 2.10 1.28 1r1wA1 LYS 1132 H -0.08 0.45 -0.38 -0.55 8.42 7.85 1r1wA1 LYS 1132 HA -0.01 0.02 0.37 -0.75 4.32 3.93 1r1wA1 LYS 1132 HB2 -0.10 0.10 0.13 -0.04 1.87 1.97 1r1wA1 LYS 1132 HB3 0.05 0.09 0.07 -0.04 1.79 1.96 1r1wA1 LYS 1132 HG2 -0.01 -0.06 -0.07 -0.04 1.46 1.28 1r1wA1 LYS 1132 HG3 0.06 -0.05 -0.05 -0.04 1.46 1.38 1r1wA1 LYS 1132 HD2 -0.03 0.05 0.09 -0.04 1.69 1.76 1r1wA1 LYS 1132 HD3 -0.10 -0.07 -0.04 -0.04 1.68 1.43 1r1wA1 LYS 1132 HE2 0.00 -0.05 0.06 -0.04 2.99 2.96 1r1wA1 LYS 1132 HE3 -0.03 0.16 -0.01 -0.04 2.99 3.07 1r1wA1 ASP 1133 H 0.11 0.40 -0.34 -0.55 8.40 8.02 1r1wA1 ASP 1133 HA 0.14 0.11 0.67 -0.75 4.63 4.80 1r1wA1 ASP 1133 HB2 0.16 0.13 0.13 -0.04 2.71 3.09 1r1wA1 ASP 1133 HB3 0.17 -0.07 0.15 -0.04 2.70 2.90 1r1wA1 PHE 1134 H 0.37 0.44 -0.33 -0.55 8.34 8.26 1r1wA1 PHE 1134 HA 0.40 0.06 0.63 -0.75 4.62 4.95 1r1wA1 PHE 1134 HB2 0.16 0.18 0.19 -0.04 3.15 3.64 1r1wA1 PHE 1134 HB3 0.23 -0.06 0.14 -0.04 3.06 3.32 1r1wA1 PHE 1134 HD2 -0.12 -0.01 -0.14 -0.04 7.28 6.97 1r1wA1 PHE 1134 HE2 -0.44 -0.04 -0.07 -0.04 7.38 6.79 1r1wA1 PHE 1134 HZ -0.07 0.02 -0.06 -0.04 7.32 7.17 1r1wA1 SER 1135 H 0.22 0.44 -0.37 -0.55 8.46 8.21 1r1wA1 SER 1135 HA -0.01 0.11 0.57 -0.75 4.49 4.41 1r1wA1 SER 1135 HB2 0.04 0.12 -0.01 -0.04 3.95 4.05 1r1wA1 SER 1135 HB3 0.05 0.02 0.10 -0.04 3.93 4.05 1r1wA1 HIS 1136 H -0.15 0.40 0.18 -0.55 8.41 8.30 1r1wA1 HIS 1136 HA -0.38 0.13 0.58 -0.75 4.63 4.20 1r1wA1 HIS 1136 HB2 -1.98 0.13 -0.28 -0.04 3.26 1.09 1r1wA1 HIS 1136 HB3 -0.63 -0.02 -0.08 -0.04 3.20 2.43 1r1wA1 HIS 1136 HD2 -0.19 0.04 0.03 -0.04 6.97 6.81 1r1wA1 HIS 1136 HE1 -0.06 -0.01 -0.18 -0.04 7.75 7.45 1r1wA1 PRO 1137 HA -0.11 0.11 0.46 -0.51 4.44 4.39 1r1wA1 PRO 1137 HB2 -0.14 0.04 -0.05 -0.04 2.28 2.09 1r1wA1 PRO 1137 HB3 -0.13 0.02 0.10 -0.04 2.02 1.97 1r1wA1 PRO 1137 HG2 -0.45 0.03 0.06 -0.04 2.03 1.62 1r1wA1 PRO 1137 HG3 -0.27 0.05 0.07 -0.04 2.03 1.84 1r1wA1 PRO 1137 HD2 -1.72 0.10 0.20 -0.04 3.68 2.22 1r1wA1 PRO 1137 HD3 -0.47 0.17 0.13 -0.04 3.65 3.44 1r1wA1 ASN 1138 H 0.56 0.04 -0.37 -0.55 8.53 8.21 1r1wA1 ASN 1138 HA 0.05 0.50 0.97 -0.75 4.76 5.53 1r1wA1 ASN 1138 HB2 0.14 -0.11 0.05 -0.04 2.88 2.92 1r1wA1 ASN 1138 HB3 0.05 0.02 0.18 -0.04 2.79 2.99 1r1wA1 ASN 1138 HD21 0.03 -0.09 -0.03 -0.04 7.03 6.90 1r1wA1 ASN 1138 HD22 0.04 0.44 0.11 -0.04 7.74 8.28 1r1wA1 VAL 1139 H 0.06 0.56 -0.19 -0.55 8.24 8.12 1r1wA1 VAL 1139 HA 0.09 0.07 0.91 -0.75 4.13 4.45 1r1wA1 VAL 1139 HB -0.01 0.04 0.05 -0.04 2.12 2.16 1r1wA1 VAL 1139 HG13 0.16 0.06 -0.07 -0.04 0.97 1.08 1r1wA1 VAL 1139 HG23 -0.07 -0.07 -0.16 -0.04 0.95 0.61 1r1wA1 LEU 1140 H 0.24 0.64 0.11 -0.55 8.37 8.82 1r1wA1 LEU 1140 HA 0.04 -0.04 0.35 -0.75 4.35 3.94 1r1wA1 LEU 1140 HB2 0.07 -0.03 -0.07 -0.04 1.64 1.58 1r1wA1 LEU 1140 HB3 0.06 -0.04 0.09 -0.04 1.64 1.70 1r1wA1 LEU 1140 HG -0.04 0.21 -0.11 -0.04 1.64 1.66 1r1wA1 LEU 1140 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1r1wA1 LEU 1140 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.70 1r1wA1 SER 1141 H 0.01 0.03 0.21 -0.55 8.46 8.16 1r1wA1 SER 1141 HA 0.05 0.22 0.61 -0.75 4.49 4.62 1r1wA1 SER 1141 HB2 0.00 0.09 0.00 -0.04 3.95 4.01 1r1wA1 SER 1141 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 1r1wA1 LEU 1142 H -0.02 0.27 0.08 -0.55 8.37 8.16 1r1wA1 LEU 1142 HA -0.08 0.13 0.83 -0.75 4.35 4.48 1r1wA1 LEU 1142 HB2 -0.13 -0.05 -0.02 -0.04 1.64 1.40 1r1wA1 LEU 1142 HB3 -0.07 0.06 0.04 -0.04 1.64 1.62 1r1wA1 LEU 1142 HG -0.10 0.01 -0.23 -0.04 1.64 1.29 1r1wA1 LEU 1142 HD13 -0.12 0.02 -0.01 -0.04 0.93 0.78 1r1wA1 LEU 1142 HD23 -0.17 -0.02 -0.04 -0.04 0.89 0.62 1r1wA1 LEU 1143 H -0.04 0.45 0.26 -0.55 8.37 8.49 1r1wA1 LEU 1143 HA -0.02 0.07 0.59 -0.75 4.35 4.23 1r1wA1 LEU 1143 HB2 -0.02 0.04 -0.12 -0.04 1.64 1.50 1r1wA1 LEU 1143 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.51 1r1wA1 LEU 1143 HG -0.02 0.02 -0.11 -0.04 1.64 1.49 1r1wA1 LEU 1143 HD13 0.00 -0.02 -0.30 -0.04 0.93 0.58 1r1wA1 LEU 1143 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 1r1wA1 GLY 1144 H -0.05 0.29 0.17 -0.55 8.43 8.30 1r1wA1 GLY 1144 HA2 -0.08 0.08 0.28 -0.51 4.01 3.78 1r1wA1 GLY 1144 HA3 -0.04 0.16 0.60 -0.51 4.01 4.22 1r1wA1 ILE 1145 H -0.05 0.60 0.29 -0.55 8.25 8.54 1r1wA1 ILE 1145 HA 0.03 0.22 1.01 -0.75 4.18 4.69 1r1wA1 ILE 1145 HB 0.15 0.09 0.16 -0.04 1.89 2.25 1r1wA1 ILE 1145 HG12 -0.10 0.05 -0.14 -0.04 1.49 1.26 1r1wA1 ILE 1145 HG13 0.01 -0.07 -0.28 -0.04 1.21 0.84 1r1wA1 ILE 1145 HG23 -0.21 -0.02 -0.09 -0.04 0.93 0.57 1r1wA1 ILE 1145 HD13 -0.23 -0.02 -0.09 -0.04 0.88 0.51 1r1wA1 CYS 1146 H 0.10 0.54 0.36 -0.55 8.50 8.95 1r1wA1 CYS 1146 HA 0.04 0.15 0.59 -0.75 4.58 4.61 1r1wA1 CYS 1146 HB2 0.04 -0.05 0.01 -0.04 2.97 2.93 1r1wA1 CYS 1146 HB3 0.03 -0.03 0.02 -0.04 2.97 2.95 1r1wA1 LEU 1147 H 0.05 0.24 0.00 -0.55 8.37 8.11 1r1wA1 LEU 1147 HA 0.01 0.20 0.70 -0.75 4.35 4.50 1r1wA1 LEU 1147 HB2 0.14 0.03 -0.18 -0.04 1.64 1.60 1r1wA1 LEU 1147 HB3 0.06 -0.04 0.09 -0.04 1.64 1.71 1r1wA1 LEU 1147 HG -0.01 0.02 -0.17 -0.04 1.64 1.45 1r1wA1 LEU 1147 HD13 -0.13 0.02 -0.19 -0.04 0.93 0.59 1r1wA1 LEU 1147 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 1r1wA1 ARG 1148 H -0.00 0.66 0.11 -0.55 8.46 8.67 1r1wA1 ARG 1148 HA 0.01 0.07 0.59 -0.75 4.34 4.26 1r1wA1 ARG 1148 HB2 0.02 0.01 0.06 -0.04 1.90 1.94 1r1wA1 ARG 1148 HB3 0.01 0.14 0.13 -0.04 1.80 2.04 1r1wA1 ARG 1148 HG2 0.01 0.05 0.05 -0.04 1.67 1.74 1r1wA1 ARG 1148 HG3 0.01 -0.02 0.17 -0.04 1.67 1.79 1r1wA1 ARG 1148 HD2 0.01 0.05 0.06 -0.04 3.22 3.30 1r1wA1 ARG 1148 HD3 0.01 0.03 0.06 -0.04 3.22 3.28 1r1wA1 SER 1149 H 0.01 0.12 0.17 -0.55 8.46 8.21 1r1wA1 SER 1149 HA 0.01 -0.04 0.58 -0.75 4.49 4.28 1r1wA1 SER 1149 HB2 0.01 0.01 0.18 -0.04 3.95 4.12 1r1wA1 SER 1149 HB3 0.01 0.04 0.12 -0.04 3.93 4.05 1r1wA1 GLU 1150 H 0.02 0.10 0.26 -0.55 8.60 8.43 1r1wA1 GLU 1150 HA 0.01 0.04 0.39 -0.75 4.29 3.98 1r1wA1 GLU 1150 HB2 0.01 0.19 -0.08 -0.04 2.09 2.17 1r1wA1 GLU 1150 HB3 0.02 0.07 0.19 -0.04 1.99 2.23 1r1wA1 GLU 1150 HG2 0.05 -0.11 -0.09 -0.04 2.34 2.15 1r1wA1 GLU 1150 HG3 0.04 0.04 -0.04 -0.04 2.34 2.34 1r1wA1 GLY 1151 H -0.02 0.15 -0.17 -0.55 8.43 7.84 1r1wA1 GLY 1151 HA2 -0.06 -0.05 0.23 -0.51 4.01 3.63 1r1wA1 GLY 1151 HA3 -0.06 0.31 0.47 -0.51 4.01 4.22 1r1wA1 SER 1152 H -0.03 0.26 -0.32 -0.55 8.46 7.83 1r1wA1 SER 1152 HA -0.05 0.20 0.63 -0.75 4.49 4.52 1r1wA1 SER 1152 HB2 -0.01 -0.14 0.08 -0.04 3.95 3.85 1r1wA1 SER 1152 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.93 1r1wA1 PRO 1153 HA -0.07 0.20 0.80 -0.51 4.44 4.86 1r1wA1 PRO 1153 HB2 -0.36 0.01 -0.05 -0.04 2.28 1.84 1r1wA1 PRO 1153 HB3 -0.82 -0.02 0.07 -0.04 2.02 1.21 1r1wA1 PRO 1153 HG2 -0.36 0.07 0.04 -0.04 2.03 1.73 1r1wA1 PRO 1153 HG3 -0.40 -0.03 0.02 -0.04 2.03 1.58 1r1wA1 PRO 1153 HD2 -0.10 0.19 0.08 -0.04 3.68 3.81 1r1wA1 PRO 1153 HD3 -0.12 0.24 0.35 -0.04 3.65 4.07 1r1wA1 LEU 1154 H 0.07 0.66 0.44 -0.55 8.37 8.99 1r1wA1 LEU 1154 HA 0.06 0.37 0.95 -0.75 4.35 4.98 1r1wA1 LEU 1154 HB2 0.05 -0.14 0.08 -0.04 1.64 1.59 1r1wA1 LEU 1154 HB3 0.04 0.02 -0.06 -0.04 1.64 1.61 1r1wA1 LEU 1154 HG 0.04 -0.02 -0.33 -0.04 1.64 1.29 1r1wA1 LEU 1154 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 1r1wA1 LEU 1154 HD23 0.08 0.04 -0.06 -0.04 0.89 0.91 1r1wA1 VAL 1155 H 0.07 0.68 0.35 -0.55 8.24 8.79 1r1wA1 VAL 1155 HA 0.06 0.17 1.03 -0.75 4.13 4.64 1r1wA1 VAL 1155 HB 0.05 -0.01 0.18 -0.04 2.12 2.30 1r1wA1 VAL 1155 HG13 -0.04 0.04 -0.19 -0.04 0.97 0.73 1r1wA1 VAL 1155 HG23 0.18 0.01 -0.07 -0.04 0.95 1.02 1r1wA1 VAL 1156 H -0.01 0.69 0.32 -0.55 8.24 8.69 1r1wA1 VAL 1156 HA -0.00 0.21 0.91 -0.75 4.13 4.50 1r1wA1 VAL 1156 HB -0.02 -0.01 0.05 -0.04 2.12 2.10 1r1wA1 VAL 1156 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.70 1r1wA1 VAL 1156 HG23 -0.00 -0.01 -0.30 -0.04 0.95 0.60 1r1wA1 LEU 1157 H -0.01 0.72 0.41 -0.55 8.37 8.94 1r1wA1 LEU 1157 HA -0.04 0.17 0.96 -0.75 4.35 4.68 1r1wA1 LEU 1157 HB2 -0.03 -0.06 0.01 -0.04 1.64 1.52 1r1wA1 LEU 1157 HB3 -0.05 0.08 0.08 -0.04 1.64 1.71 1r1wA1 LEU 1157 HG -0.05 -0.08 -0.45 -0.04 1.64 1.02 1r1wA1 LEU 1157 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1r1wA1 LEU 1157 HD23 -0.10 0.01 -0.10 -0.04 0.89 0.66 1r1wA1 PRO 1158 HA 0.02 0.10 0.63 -0.51 4.44 4.67 1r1wA1 PRO 1158 HB2 -0.03 0.01 -0.06 -0.04 2.28 2.15 1r1wA1 PRO 1158 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1r1wA1 PRO 1158 HG2 -0.02 -0.04 0.10 -0.04 2.03 2.03 1r1wA1 PRO 1158 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 1r1wA1 PRO 1158 HD2 -0.04 0.09 0.25 -0.04 3.68 3.95 1r1wA1 PRO 1158 HD3 -0.03 0.24 0.22 -0.04 3.65 4.04 1r1wA1 TYR 1159 H 0.07 0.42 0.28 -0.55 8.29 8.51 1r1wA1 TYR 1159 HA -0.15 0.04 0.36 -0.75 4.56 4.07 1r1wA1 TYR 1159 HB2 -0.39 -0.00 -0.39 -0.04 3.06 2.24 1r1wA1 TYR 1159 HB3 -0.33 0.01 -0.01 -0.04 2.98 2.61 1r1wA1 TYR 1159 HD2 -0.25 -0.02 -0.16 -0.04 7.15 6.68 1r1wA1 TYR 1159 HE2 -0.02 0.00 -0.08 -0.04 6.85 6.71 1r1wA1 MET 1160 H -0.69 0.20 0.06 -0.55 8.47 7.49 1r1wA1 MET 1160 HA -0.31 0.05 0.80 -0.75 4.52 4.31 1r1wA1 MET 1160 HB2 -0.28 -0.01 0.14 -0.04 2.15 1.96 1r1wA1 MET 1160 HB3 -0.22 0.05 -0.05 -0.04 2.03 1.77 1r1wA1 MET 1160 HG2 -0.16 0.19 -0.27 -0.04 2.63 2.35 1r1wA1 MET 1160 HG3 -0.13 -0.01 -0.11 -0.04 2.56 2.27 1r1wA1 MET 1160 HE3 -0.08 0.07 -0.23 -0.04 2.10 1.82 1r1wA1 LYS 1161 H -0.34 0.09 0.11 -0.55 8.42 7.71 1r1wA1 LYS 1161 HA -0.31 0.05 0.26 -0.75 4.32 3.57 1r1wA1 LYS 1161 HB2 -0.16 -0.03 0.10 -0.04 1.87 1.74 1r1wA1 LYS 1161 HB3 -0.46 -0.04 -0.07 -0.04 1.79 1.17 1r1wA1 LYS 1161 HG2 -0.83 0.07 -0.26 -0.04 1.46 0.40 1r1wA1 LYS 1161 HG3 -0.14 -0.00 0.02 -0.04 1.46 1.30 1r1wA1 LYS 1161 HD2 -0.10 -0.03 0.03 -0.04 1.69 1.55 1r1wA1 LYS 1161 HD3 -0.32 -0.01 0.01 -0.04 1.68 1.32 1r1wA1 LYS 1161 HE2 -0.10 0.03 -0.04 -0.04 2.99 2.84 1r1wA1 LYS 1161 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1r1wA1 HIS 1162 H -0.22 0.39 -0.18 -0.55 8.41 7.86 1r1wA1 HIS 1162 HA 0.08 0.17 0.65 -0.75 4.63 4.78 1r1wA1 HIS 1162 HB2 -0.27 0.06 -0.12 -0.04 3.26 2.90 1r1wA1 HIS 1162 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.17 1r1wA1 HIS 1162 HD2 0.31 0.03 -0.08 -0.04 6.97 7.20 1r1wA1 HIS 1162 HE1 -0.54 0.07 -0.02 -0.04 7.75 7.21 1r1wA1 GLY 1163 H -0.16 0.35 -0.26 -0.55 8.43 7.81 1r1wA1 GLY 1163 HA2 -0.10 0.03 0.30 -0.51 4.01 3.73 1r1wA1 GLY 1163 HA3 -0.00 0.04 0.40 -0.51 4.01 3.94 1r1wA1 ASP 1164 H -0.04 0.08 0.19 -0.55 8.40 8.07 1r1wA1 ASP 1164 HA -0.07 0.25 0.85 -0.75 4.63 4.91 1r1wA1 ASP 1164 HB2 -0.08 0.15 0.21 -0.04 2.71 2.94 1r1wA1 ASP 1164 HB3 -0.13 0.02 0.14 -0.04 2.70 2.70 1r1wA1 LEU 1165 H -0.05 0.73 0.29 -0.55 8.37 8.80 1r1wA1 LEU 1165 HA -0.05 0.08 0.18 -0.75 4.35 3.80 1r1wA1 LEU 1165 HB2 -0.11 0.03 -0.07 -0.04 1.64 1.45 1r1wA1 LEU 1165 HB3 -0.01 0.09 0.14 -0.04 1.64 1.81 1r1wA1 LEU 1165 HG 0.00 -0.03 -0.15 -0.04 1.64 1.43 1r1wA1 LEU 1165 HD13 -0.55 0.00 -0.08 -0.04 0.93 0.26 1r1wA1 LEU 1165 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 1r1wA1 ARG 1166 H 0.02 0.20 -0.34 -0.55 8.46 7.79 1r1wA1 ARG 1166 HA 0.10 0.10 0.32 -0.75 4.34 4.09 1r1wA1 ARG 1166 HB2 0.07 -0.19 -0.21 -0.04 1.90 1.53 1r1wA1 ARG 1166 HB3 0.03 -0.00 -0.05 -0.04 1.80 1.73 1r1wA1 ARG 1166 HG2 0.08 0.11 -0.17 -0.04 1.67 1.65 1r1wA1 ARG 1166 HG3 0.14 -0.02 -0.03 -0.04 1.67 1.72 1r1wA1 ARG 1166 HD2 0.15 -0.14 -0.05 -0.04 3.22 3.13 1r1wA1 ARG 1166 HD3 0.07 -0.01 -0.08 -0.04 3.22 3.17 1r1wA1 ASN 1167 H 0.03 0.09 -0.21 -0.55 8.53 7.89 1r1wA1 ASN 1167 HA 0.02 0.09 0.39 -0.75 4.76 4.51 1r1wA1 ASN 1167 HB2 0.02 0.03 0.10 -0.04 2.88 2.99 1r1wA1 ASN 1167 HB3 0.02 0.03 0.01 -0.04 2.79 2.81 1r1wA1 ASN 1167 HD21 -0.05 0.01 0.01 -0.04 7.03 6.96 1r1wA1 ASN 1167 HD22 -0.05 -0.02 0.05 -0.04 7.74 7.67 1r1wA1 PHE 1168 H 0.20 0.37 -0.31 -0.55 8.34 8.04 1r1wA1 PHE 1168 HA 0.07 0.02 0.38 -0.75 4.62 4.34 1r1wA1 PHE 1168 HB2 0.06 0.20 -0.01 -0.04 3.15 3.36 1r1wA1 PHE 1168 HB3 0.01 0.02 0.05 -0.04 3.06 3.09 1r1wA1 PHE 1168 HD2 0.20 0.07 -0.13 -0.04 7.28 7.39 1r1wA1 PHE 1168 HE2 -0.03 -0.04 -0.08 -0.04 7.38 7.19 1r1wA1 PHE 1168 HZ -0.14 -0.04 -0.07 -0.04 7.32 7.04 1r1wA1 ILE 1169 H 0.22 0.50 -0.12 -0.55 8.25 8.29 1r1wA1 ILE 1169 HA 0.12 0.05 0.41 -0.75 4.18 4.00 1r1wA1 ILE 1169 HB 0.13 -0.02 0.03 -0.04 1.89 1.98 1r1wA1 ILE 1169 HG12 0.12 0.17 0.07 -0.04 1.49 1.81 1r1wA1 ILE 1169 HG13 0.08 0.08 -0.56 -0.04 1.21 0.77 1r1wA1 ILE 1169 HG23 0.33 -0.00 -0.01 -0.04 0.93 1.21 1r1wA1 ILE 1169 HD13 0.12 -0.04 -0.14 -0.04 0.88 0.77 1r1wA1 ARG 1170 H 0.03 0.30 -0.37 -0.55 8.46 7.87 1r1wA1 ARG 1170 HA 0.01 0.24 0.49 -0.75 4.34 4.32 1r1wA1 ARG 1170 HB2 0.00 -0.00 0.12 -0.04 1.90 1.98 1r1wA1 ARG 1170 HB3 0.00 -0.15 0.01 -0.04 1.80 1.63 1r1wA1 ARG 1170 HG2 0.04 0.07 0.08 -0.04 1.67 1.82 1r1wA1 ARG 1170 HG3 0.05 0.02 0.01 -0.04 1.67 1.72 1r1wA1 ARG 1170 HD2 0.07 0.08 -0.01 -0.04 3.22 3.31 1r1wA1 ARG 1170 HD3 0.04 -0.13 -0.17 -0.04 3.22 2.92 1r1wA1 ASN 1171 H -0.16 0.36 -0.35 -0.55 8.53 7.83 1r1wA1 ASN 1171 HA -0.14 -0.10 0.41 -0.75 4.76 4.18 1r1wA1 ASN 1171 HB2 -0.33 0.16 0.15 -0.04 2.88 2.81 1r1wA1 ASN 1171 HB3 -0.91 0.11 0.17 -0.04 2.79 2.12 1r1wA1 ASN 1171 HD21 -0.13 -0.05 -0.01 -0.04 7.03 6.80 1r1wA1 ASN 1171 HD22 -0.21 0.07 0.00 -0.04 7.74 7.56 1r1wA1 GLU 1172 H -0.08 0.08 0.26 -0.55 8.60 8.31 1r1wA1 GLU 1172 HA -0.03 0.20 0.32 -0.75 4.29 4.03 1r1wA1 GLU 1172 HB2 -0.03 -0.07 0.11 -0.04 2.09 2.06 1r1wA1 GLU 1172 HB3 -0.01 -0.02 0.14 -0.04 1.99 2.06 1r1wA1 GLU 1172 HG2 -0.01 -0.06 0.09 -0.04 2.34 2.32 1r1wA1 GLU 1172 HG3 -0.01 0.16 0.15 -0.04 2.34 2.60 1r1wA1 THR 1173 H -0.11 0.00 -0.35 -0.55 8.28 7.28 1r1wA1 THR 1173 HA 0.02 0.10 0.52 -0.75 4.39 4.27 1r1wA1 THR 1173 HB 0.06 -0.01 0.10 -0.04 4.32 4.42 1r1wA1 THR 1173 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1r1wA1 HIS 1174 H -0.06 0.48 -0.25 -0.55 8.41 8.04 1r1wA1 HIS 1174 HA -0.09 0.01 0.80 -0.75 4.63 4.59 1r1wA1 HIS 1174 HB2 -0.28 0.35 0.15 -0.04 3.26 3.44 1r1wA1 HIS 1174 HB3 -0.34 -0.12 0.02 -0.04 3.20 2.73 1r1wA1 HIS 1174 HD2 -2.30 0.13 0.03 -0.04 6.97 4.78 1r1wA1 HIS 1174 HE1 0.02 -0.05 -0.06 -0.04 7.75 7.62 1r1wA1 ASN 1175 H 0.01 0.06 -0.00 -0.55 8.53 8.05 1r1wA1 ASN 1175 HA 0.07 0.31 0.87 -0.75 4.76 5.26 1r1wA1 ASN 1175 HB2 0.09 -0.07 0.14 -0.04 2.88 2.99 1r1wA1 ASN 1175 HB3 0.20 -0.04 0.09 -0.04 2.79 3.01 1r1wA1 ASN 1175 HD21 0.04 0.03 -0.13 -0.04 7.03 6.92 1r1wA1 ASN 1175 HD22 0.04 -0.05 -0.05 -0.04 7.74 7.63 1r1wA1 PRO 1176 HA -0.09 -0.03 0.48 -0.51 4.44 4.29 1r1wA1 PRO 1176 HB2 -0.06 0.03 -0.03 -0.04 2.28 2.18 1r1wA1 PRO 1176 HB3 0.08 -0.01 0.03 -0.04 2.02 2.08 1r1wA1 PRO 1176 HG2 -0.06 0.05 0.04 -0.04 2.03 2.01 1r1wA1 PRO 1176 HG3 0.04 0.11 0.01 -0.04 2.03 2.15 1r1wA1 PRO 1176 HD2 0.00 0.35 0.00 -0.04 3.68 3.99 1r1wA1 PRO 1176 HD3 0.03 0.05 -0.33 -0.04 3.65 3.36 1r1wA1 THR 1177 H -0.22 0.02 0.22 -0.55 8.28 7.75 1r1wA1 THR 1177 HA -0.34 0.35 1.01 -0.75 4.39 4.65 1r1wA1 THR 1177 HB -0.31 -0.20 0.12 -0.04 4.32 3.89 1r1wA1 THR 1177 HG23 -0.60 0.10 -0.14 -0.04 1.22 0.53 1r1wA1 VAL 1178 H -0.21 0.60 0.29 -0.55 8.24 8.38 1r1wA1 VAL 1178 HA -0.22 0.15 0.50 -0.75 4.13 3.81 1r1wA1 VAL 1178 HB -0.30 -0.17 0.21 -0.04 2.12 1.82 1r1wA1 VAL 1178 HG13 -0.73 0.01 -0.05 -0.04 0.97 0.16 1r1wA1 VAL 1178 HG23 -0.08 0.09 0.07 -0.04 0.95 0.98 1r1wA1 LYS 1179 H -0.25 0.01 -0.04 -0.55 8.42 7.58 1r1wA1 LYS 1179 HA -0.20 0.13 0.42 -0.75 4.32 3.92 1r1wA1 LYS 1179 HB2 -0.12 -0.17 0.08 -0.04 1.87 1.62 1r1wA1 LYS 1179 HB3 -0.17 -0.03 0.04 -0.04 1.79 1.58 1r1wA1 LYS 1179 HG2 -0.15 0.02 -0.23 -0.04 1.46 1.05 1r1wA1 LYS 1179 HG3 -0.59 0.11 0.03 -0.04 1.46 0.97 1r1wA1 LYS 1179 HD2 -0.22 -0.10 -0.51 -0.04 1.69 0.82 1r1wA1 LYS 1179 HD3 -0.19 -0.02 -0.23 -0.04 1.68 1.20 1r1wA1 LYS 1179 HE2 -0.27 -0.00 -0.05 -0.04 2.99 2.63 1r1wA1 LYS 1179 HE3 -0.60 -0.08 -0.08 -0.04 2.99 2.19 1r1wA1 ASP 1180 H -0.21 0.02 -0.27 -0.55 8.40 7.39 1r1wA1 ASP 1180 HA -0.27 0.08 0.38 -0.75 4.63 4.07 1r1wA1 ASP 1180 HB2 -0.26 0.09 0.18 -0.04 2.71 2.67 1r1wA1 ASP 1180 HB3 -0.51 0.08 -0.00 -0.04 2.70 2.22 1r1wA1 LEU 1181 H -0.22 0.47 -0.19 -0.55 8.37 7.89 1r1wA1 LEU 1181 HA -0.09 0.05 0.35 -0.75 4.35 3.90 1r1wA1 LEU 1181 HB2 -0.11 0.06 0.09 -0.04 1.64 1.65 1r1wA1 LEU 1181 HB3 -0.01 -0.04 -0.12 -0.04 1.64 1.44 1r1wA1 LEU 1181 HG -0.09 -0.02 -0.02 -0.04 1.64 1.47 1r1wA1 LEU 1181 HD13 -0.08 0.04 -0.14 -0.04 0.93 0.72 1r1wA1 LEU 1181 HD23 0.18 0.02 -0.02 -0.04 0.89 1.02 1r1wA1 ILE 1182 H -0.10 0.63 -0.03 -0.55 8.25 8.20 1r1wA1 ILE 1182 HA 0.03 0.01 0.50 -0.75 4.18 3.96 1r1wA1 ILE 1182 HB 0.10 0.09 0.13 -0.04 1.89 2.17 1r1wA1 ILE 1182 HG12 -0.04 -0.04 0.03 -0.04 1.49 1.39 1r1wA1 ILE 1182 HG13 -0.17 0.23 0.10 -0.04 1.21 1.32 1r1wA1 ILE 1182 HG23 0.16 -0.02 -0.06 -0.04 0.93 0.96 1r1wA1 ILE 1182 HD13 -0.22 -0.02 -0.05 -0.04 0.88 0.54 1r1wA1 GLY 1183 H 0.05 0.58 -0.22 -0.55 8.43 8.29 1r1wA1 GLY 1183 HA2 -0.49 -0.02 0.41 -0.51 4.01 3.39 1r1wA1 GLY 1183 HA3 -0.14 0.12 0.31 -0.51 4.01 3.79 1r1wA1 PHE 1184 H -0.17 0.50 -0.17 -0.55 8.34 7.94 1r1wA1 PHE 1184 HA 0.00 0.01 0.44 -0.75 4.62 4.32 1r1wA1 PHE 1184 HB2 0.03 0.17 0.16 -0.04 3.15 3.47 1r1wA1 PHE 1184 HB3 0.04 -0.08 -0.02 -0.04 3.06 2.95 1r1wA1 PHE 1184 HD2 0.03 -0.04 -0.04 -0.04 7.28 7.20 1r1wA1 PHE 1184 HE2 0.10 0.06 -0.06 -0.04 7.38 7.44 1r1wA1 PHE 1184 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.17 1r1wA1 GLY 1185 H 0.14 0.48 -0.16 -0.55 8.43 8.34 1r1wA1 GLY 1185 HA2 0.21 -0.02 0.37 -0.51 4.01 4.06 1r1wA1 GLY 1185 HA3 0.14 0.07 0.30 -0.51 4.01 4.00 1r1wA1 LEU 1186 H 0.05 0.63 -0.14 -0.55 8.37 8.37 1r1wA1 LEU 1186 HA 0.09 -0.03 0.43 -0.75 4.35 4.08 1r1wA1 LEU 1186 HB2 -0.07 0.02 0.02 -0.04 1.64 1.56 1r1wA1 LEU 1186 HB3 -0.19 0.17 0.15 -0.04 1.64 1.73 1r1wA1 LEU 1186 HG -0.10 -0.01 -0.18 -0.04 1.64 1.30 1r1wA1 LEU 1186 HD13 0.00 -0.05 0.03 -0.04 0.93 0.88 1r1wA1 LEU 1186 HD23 -0.33 0.01 -0.06 -0.04 0.89 0.47 1r1wA1 GLN 1187 H 0.04 0.61 -0.11 -0.55 8.47 8.46 1r1wA1 GLN 1187 HA 0.03 -0.01 0.47 -0.75 4.36 4.09 1r1wA1 GLN 1187 HB2 0.11 0.15 0.21 -0.04 2.15 2.57 1r1wA1 GLN 1187 HB3 0.06 0.00 0.08 -0.04 2.02 2.12 1r1wA1 GLN 1187 HG2 0.01 -0.06 0.07 -0.04 2.40 2.37 1r1wA1 GLN 1187 HG3 0.01 0.27 0.13 -0.04 2.39 2.75 1r1wA1 GLN 1187 HE21 0.20 0.29 0.11 -0.04 6.97 7.54 1r1wA1 GLN 1187 HE22 0.12 0.02 -0.11 -0.04 7.69 7.68 1r1wA1 VAL 1188 H 0.14 0.57 -0.16 -0.55 8.24 8.24 1r1wA1 VAL 1188 HA 0.05 0.03 0.44 -0.75 4.13 3.90 1r1wA1 VAL 1188 HB 0.39 0.14 0.13 -0.04 2.12 2.74 1r1wA1 VAL 1188 HG13 0.24 -0.03 -0.13 -0.04 0.97 1.01 1r1wA1 VAL 1188 HG23 0.13 0.05 -0.04 -0.04 0.95 1.05 1r1wA1 ALA 1189 H 0.13 0.63 -0.15 -0.55 8.40 8.46 1r1wA1 ALA 1189 HA -0.43 -0.05 0.38 -0.75 4.34 3.48 1r1wA1 ALA 1189 HB3 -0.09 0.03 0.05 -0.04 1.41 1.36 1r1wA1 LYS 1190 H -0.02 0.58 -0.20 -0.55 8.42 8.23 1r1wA1 LYS 1190 HA -0.04 -0.03 0.46 -0.75 4.32 3.96 1r1wA1 LYS 1190 HB2 0.06 0.17 0.19 -0.04 1.87 2.24 1r1wA1 LYS 1190 HB3 0.14 -0.06 0.02 -0.04 1.79 1.85 1r1wA1 LYS 1190 HG2 0.03 -0.07 0.02 -0.04 1.46 1.40 1r1wA1 LYS 1190 HG3 0.01 0.11 0.04 -0.04 1.46 1.58 1r1wA1 LYS 1190 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 1r1wA1 LYS 1190 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 1r1wA1 LYS 1190 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.90 1r1wA1 LYS 1190 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 1r1wA1 GLY 1191 H -0.08 0.61 -0.06 -0.55 8.43 8.35 1r1wA1 GLY 1191 HA2 -0.44 -0.04 0.37 -0.51 4.01 3.39 1r1wA1 GLY 1191 HA3 -0.13 0.23 0.33 -0.51 4.01 3.93 1r1wA1 MET 1192 H -0.31 0.67 -0.11 -0.55 8.47 8.17 1r1wA1 MET 1192 HA -0.36 0.01 0.46 -0.75 4.52 3.88 1r1wA1 MET 1192 HB2 -1.14 0.11 0.12 -0.04 2.15 1.19 1r1wA1 MET 1192 HB3 -2.12 -0.11 0.01 -0.04 2.03 -0.24 1r1wA1 MET 1192 HG2 -0.28 0.22 0.02 -0.04 2.63 2.55 1r1wA1 MET 1192 HG3 -0.46 -0.04 -0.05 -0.04 2.56 1.98 1r1wA1 MET 1192 HE3 -0.15 -0.05 0.04 -0.04 2.10 1.90 1r1wA1 LYS 1193 H -0.27 0.66 -0.14 -0.55 8.42 8.12 1r1wA1 LYS 1193 HA -0.00 -0.14 0.47 -0.75 4.32 3.89 1r1wA1 LYS 1193 HB2 -0.00 0.04 -0.04 -0.04 1.87 1.83 1r1wA1 LYS 1193 HB3 -0.06 0.21 0.14 -0.04 1.79 2.04 1r1wA1 LYS 1193 HG2 0.00 0.06 -0.21 -0.04 1.46 1.27 1r1wA1 LYS 1193 HG3 0.03 -0.19 -0.04 -0.04 1.46 1.22 1r1wA1 LYS 1193 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 1r1wA1 LYS 1193 HD3 0.03 0.07 -0.02 -0.04 1.68 1.72 1r1wA1 LYS 1193 HE2 0.03 0.05 -0.03 -0.04 2.99 3.00 1r1wA1 LYS 1193 HE3 0.02 -0.10 0.01 -0.04 2.99 2.87 1r1wA1 PHE 1194 H -0.16 0.50 -0.27 -0.55 8.34 7.86 1r1wA1 PHE 1194 HA -0.17 0.02 0.44 -0.75 4.62 4.15 1r1wA1 PHE 1194 HB2 -0.57 -0.02 0.09 -0.04 3.15 2.61 1r1wA1 PHE 1194 HB3 -0.57 0.19 0.15 -0.04 3.06 2.80 1r1wA1 PHE 1194 HD2 -0.15 -0.02 -0.11 -0.04 7.28 6.96 1r1wA1 PHE 1194 HE2 -0.17 0.00 -0.11 -0.04 7.38 7.07 1r1wA1 PHE 1194 HZ -0.12 0.06 -0.01 -0.04 7.32 7.21 1r1wA1 LEU 1195 H -0.13 0.56 -0.00 -0.55 8.37 8.25 1r1wA1 LEU 1195 HA -0.45 0.06 0.37 -0.75 4.35 3.57 1r1wA1 LEU 1195 HB2 -0.10 -0.02 0.16 -0.04 1.64 1.63 1r1wA1 LEU 1195 HB3 0.14 -0.02 -0.03 -0.04 1.64 1.69 1r1wA1 LEU 1195 HG -0.06 0.16 0.03 -0.04 1.64 1.73 1r1wA1 LEU 1195 HD13 -0.13 -0.02 -0.10 -0.04 0.93 0.63 1r1wA1 LEU 1195 HD23 -0.35 0.00 -0.06 -0.04 0.89 0.44 1r1wA1 ALA 1196 H -0.15 0.70 -0.07 -0.55 8.40 8.34 1r1wA1 ALA 1196 HA -0.01 0.03 0.47 -0.75 4.34 4.08 1r1wA1 ALA 1196 HB3 0.07 -0.01 0.14 -0.04 1.41 1.57 1r1wA1 SER 1197 H -0.20 0.49 -0.32 -0.55 8.46 7.88 1r1wA1 SER 1197 HA -0.10 -0.03 0.54 -0.75 4.49 4.14 1r1wA1 SER 1197 HB2 -0.12 -0.10 0.14 -0.04 3.95 3.83 1r1wA1 SER 1197 HB3 -0.12 0.05 0.17 -0.04 3.93 3.99 1r1wA1 LYS 1198 H -0.39 0.41 -0.32 -0.55 8.42 7.56 1r1wA1 LYS 1198 HA -0.23 0.12 0.78 -0.75 4.32 4.23 1r1wA1 LYS 1198 HB2 -0.57 0.07 0.09 -0.04 1.87 1.42 1r1wA1 LYS 1198 HB3 -0.42 -0.06 0.14 -0.04 1.79 1.41 1r1wA1 LYS 1198 HG2 -1.16 0.15 -0.03 -0.04 1.46 0.38 1r1wA1 LYS 1198 HG3 -1.57 -0.04 -0.03 -0.04 1.46 -0.22 1r1wA1 LYS 1198 HD2 -0.34 -0.03 0.02 -0.04 1.69 1.29 1r1wA1 LYS 1198 HD3 -0.39 0.02 -0.08 -0.04 1.68 1.18 1r1wA1 LYS 1198 HE2 -0.42 0.03 -0.01 -0.04 2.99 2.55 1r1wA1 LYS 1198 HE3 -0.14 -0.01 0.00 -0.04 2.99 2.80 1r1wA1 LYS 1199 H -0.08 0.42 -0.47 -0.55 8.42 7.74 1r1wA1 LYS 1199 HA -0.00 0.00 0.29 -0.75 4.32 3.86 1r1wA1 LYS 1199 HB2 0.04 0.15 0.12 -0.04 1.87 2.14 1r1wA1 LYS 1199 HB3 0.02 -0.11 0.17 -0.04 1.79 1.83 1r1wA1 LYS 1199 HG2 -0.02 0.05 -0.40 -0.04 1.46 1.05 1r1wA1 LYS 1199 HG3 0.00 -0.06 -0.05 -0.04 1.46 1.31 1r1wA1 LYS 1199 HD2 -0.01 -0.11 0.04 -0.04 1.69 1.57 1r1wA1 LYS 1199 HD3 -0.03 0.22 0.06 -0.04 1.68 1.89 1r1wA1 LYS 1199 HE2 -0.04 0.19 0.02 -0.04 2.99 3.11 1r1wA1 LYS 1199 HE3 -0.02 -0.06 -0.00 -0.04 2.99 2.87 1r1wA1 PHE 1200 H 0.07 0.48 -0.19 -0.55 8.34 8.15 1r1wA1 PHE 1200 HA 0.04 0.13 0.70 -0.75 4.62 4.75 1r1wA1 PHE 1200 HB2 0.15 0.09 -0.09 -0.04 3.15 3.26 1r1wA1 PHE 1200 HB3 -0.07 -0.01 -0.02 -0.04 3.06 2.92 1r1wA1 PHE 1200 HD2 0.01 -0.02 -0.16 -0.04 7.28 7.07 1r1wA1 PHE 1200 HE2 -0.12 -0.03 -0.10 -0.04 7.38 7.09 1r1wA1 PHE 1200 HZ -0.02 -0.05 -0.00 -0.04 7.32 7.20 1r1wA1 VAL 1201 H -0.48 0.27 0.07 -0.55 8.24 7.56 1r1wA1 VAL 1201 HA -0.13 0.04 0.70 -0.75 4.13 3.98 1r1wA1 VAL 1201 HB -0.18 0.10 0.02 -0.04 2.12 2.02 1r1wA1 VAL 1201 HG13 0.03 -0.02 -0.39 -0.04 0.97 0.55 1r1wA1 VAL 1201 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.73 1r1wA1 HIS 1202 H -0.01 0.11 0.03 -0.55 8.41 7.99 1r1wA1 HIS 1202 HA -0.16 0.17 0.32 -0.75 4.63 4.20 1r1wA1 HIS 1202 HB2 0.05 0.06 0.03 -0.04 3.26 3.36 1r1wA1 HIS 1202 HB3 0.04 -0.13 0.07 -0.04 3.20 3.14 1r1wA1 HIS 1202 HD2 0.09 -0.02 -0.11 -0.04 6.97 6.89 1r1wA1 HIS 1202 HE1 0.07 0.09 -0.07 -0.04 7.75 7.81 1r1wA1 ARG 1203 H 0.08 -0.00 -0.09 -0.55 8.46 7.89 1r1wA1 ARG 1203 HA -0.06 -0.06 0.25 -0.75 4.34 3.73 1r1wA1 ARG 1203 HB2 -0.27 0.23 0.15 -0.04 1.90 1.97 1r1wA1 ARG 1203 HB3 -0.89 -0.01 0.06 -0.04 1.80 0.91 1r1wA1 ARG 1203 HG2 -0.28 -0.17 -0.25 -0.04 1.67 0.92 1r1wA1 ARG 1203 HG3 -0.28 0.25 -0.64 -0.04 1.67 0.95 1r1wA1 ARG 1203 HD2 -0.30 0.05 -0.06 -0.04 3.22 2.87 1r1wA1 ARG 1203 HD3 -0.84 -0.01 -0.05 -0.04 3.22 2.28 1r1wA1 ASP 1204 H 0.56 0.19 -0.69 -0.55 8.40 7.92 1r1wA1 ASP 1204 HA 0.00 0.19 0.47 -0.75 4.63 4.53 1r1wA1 ASP 1204 HB2 -0.01 0.05 -0.15 -0.04 2.71 2.55 1r1wA1 ASP 1204 HB3 0.11 0.05 0.09 -0.04 2.70 2.91 1r1wA1 LEU 1205 H 0.00 0.03 -0.13 -0.55 8.37 7.72 1r1wA1 LEU 1205 HA -0.43 0.12 0.57 -0.75 4.35 3.85 1r1wA1 LEU 1205 HB2 -0.11 -0.07 0.06 -0.04 1.64 1.47 1r1wA1 LEU 1205 HB3 0.16 -0.00 0.06 -0.04 1.64 1.81 1r1wA1 LEU 1205 HG 0.20 0.02 -0.34 -0.04 1.64 1.47 1r1wA1 LEU 1205 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.80 1r1wA1 LEU 1205 HD23 0.34 0.01 -0.07 -0.04 0.89 1.12 1r1wA1 ALA 1206 H -0.09 0.34 0.17 -0.55 8.40 8.27 1r1wA1 ALA 1206 HA 0.18 0.14 0.49 -0.75 4.34 4.40 1r1wA1 ALA 1206 HB3 -0.65 0.05 -0.17 -0.04 1.41 0.60 1r1wA1 ALA 1207 H 0.26 0.26 0.10 -0.55 8.40 8.47 1r1wA1 ALA 1207 HA 0.08 0.11 0.29 -0.75 4.34 4.07 1r1wA1 ALA 1207 HB3 0.16 0.05 0.01 -0.04 1.41 1.59 1r1wA1 ARG 1208 H 0.01 0.14 -0.24 -0.55 8.46 7.82 1r1wA1 ARG 1208 HA -0.06 -0.06 0.36 -0.75 4.34 3.82 1r1wA1 ARG 1208 HB2 -0.03 0.02 0.05 -0.04 1.90 1.90 1r1wA1 ARG 1208 HB3 -0.08 0.04 -0.05 -0.04 1.80 1.67 1r1wA1 ARG 1208 HG2 -0.15 0.05 -0.03 -0.04 1.67 1.49 1r1wA1 ARG 1208 HG3 -0.43 0.03 -0.07 -0.04 1.67 1.16 1r1wA1 ARG 1208 HD2 -0.19 -0.10 0.09 -0.04 3.22 2.99 1r1wA1 ARG 1208 HD3 -0.12 0.04 0.00 -0.04 3.22 3.11 1r1wA1 ASN 1209 H -0.03 0.29 -0.50 -0.55 8.53 7.74 1r1wA1 ASN 1209 HA 0.06 0.14 0.68 -0.75 4.76 4.88 1r1wA1 ASN 1209 HB2 -0.04 0.01 0.12 -0.04 2.88 2.93 1r1wA1 ASN 1209 HB3 0.13 0.05 0.07 -0.04 2.79 2.99 1r1wA1 ASN 1209 HD21 -0.01 -0.08 -0.05 -0.04 7.03 6.84 1r1wA1 ASN 1209 HD22 -0.07 0.63 0.10 -0.04 7.74 8.36 1r1wA1 CYS 1210 H -0.00 0.37 -0.18 -0.55 8.50 8.14 1r1wA1 CYS 1210 HA 0.03 0.20 0.96 -0.75 4.58 5.01 1r1wA1 CYS 1210 HB2 -0.00 -0.03 0.11 -0.04 2.97 3.01 1r1wA1 CYS 1210 HB3 -0.01 0.05 -0.05 -0.04 2.97 2.92 1r1wA1 MET 1211 H -0.02 0.72 0.27 -0.55 8.47 8.88 1r1wA1 MET 1211 HA -0.09 0.24 0.96 -0.75 4.52 4.88 1r1wA1 MET 1211 HB2 -0.06 -0.01 -0.05 -0.04 2.15 1.98 1r1wA1 MET 1211 HB3 -0.11 -0.01 -0.03 -0.04 2.03 1.84 1r1wA1 MET 1211 HG2 -0.02 -0.04 -0.26 -0.04 2.63 2.27 1r1wA1 MET 1211 HG3 -0.06 0.02 -0.12 -0.04 2.56 2.35 1r1wA1 MET 1211 HE3 -0.11 -0.00 -0.12 -0.04 2.10 1.83 1r1wA1 LEU 1212 H -0.14 0.51 0.10 -0.55 8.37 8.30 1r1wA1 LEU 1212 HA -0.18 0.27 0.79 -0.75 4.35 4.48 1r1wA1 LEU 1212 HB2 -0.29 0.09 -0.25 -0.04 1.64 1.14 1r1wA1 LEU 1212 HB3 -0.28 -0.05 -0.16 -0.04 1.64 1.11 1r1wA1 LEU 1212 HG -0.67 -0.04 -0.26 -0.04 1.64 0.63 1r1wA1 LEU 1212 HD13 -1.30 0.01 -0.14 -0.04 0.93 -0.54 1r1wA1 LEU 1212 HD23 -0.31 -0.01 -0.38 -0.04 0.89 0.15 1r1wA1 ASP 1213 H -0.12 0.50 0.16 -0.55 8.40 8.39 1r1wA1 ASP 1213 HA -0.18 0.01 0.79 -0.75 4.63 4.50 1r1wA1 ASP 1213 HB2 -0.10 0.01 0.24 -0.04 2.71 2.82 1r1wA1 ASP 1213 HB3 -0.10 0.14 0.04 -0.04 2.70 2.74 1r1wA1 GLU 1214 H -0.13 0.22 0.22 -0.55 8.60 8.37 1r1wA1 GLU 1214 HA -0.23 0.13 0.37 -0.75 4.29 3.81 1r1wA1 GLU 1214 HB2 -0.08 0.07 0.13 -0.04 2.09 2.17 1r1wA1 GLU 1214 HB3 -0.09 -0.02 0.19 -0.04 1.99 2.04 1r1wA1 GLU 1214 HG2 -0.05 0.07 -0.26 -0.04 2.34 2.05 1r1wA1 GLU 1214 HG3 -0.02 0.05 0.01 -0.04 2.34 2.34 1r1wA1 LYS 1215 H -0.11 -0.00 -0.26 -0.55 8.42 7.50 1r1wA1 LYS 1215 HA -0.02 0.22 0.68 -0.75 4.32 4.44 1r1wA1 LYS 1215 HB2 -0.01 -0.07 0.01 -0.04 1.87 1.76 1r1wA1 LYS 1215 HB3 0.04 0.06 0.11 -0.04 1.79 1.96 1r1wA1 LYS 1215 HG2 0.01 0.06 -0.01 -0.04 1.46 1.48 1r1wA1 LYS 1215 HG3 -0.02 -0.07 -0.02 -0.04 1.46 1.31 1r1wA1 LYS 1215 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 1r1wA1 LYS 1215 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1r1wA1 LYS 1215 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1r1wA1 LYS 1215 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1r1wA1 PHE 1216 H -0.45 0.48 -0.44 -0.55 8.34 7.38 1r1wA1 PHE 1216 HA -0.11 0.07 0.16 -0.75 4.62 3.99 1r1wA1 PHE 1216 HB2 0.05 0.16 0.12 -0.04 3.15 3.44 1r1wA1 PHE 1216 HB3 0.12 -0.04 0.13 -0.04 3.06 3.22 1r1wA1 PHE 1216 HD2 -0.18 0.02 -0.21 -0.04 7.28 6.86 1r1wA1 PHE 1216 HE2 -0.20 -0.00 -0.06 -0.04 7.38 7.07 1r1wA1 PHE 1216 HZ -0.04 -0.02 -0.04 -0.04 7.32 7.18 1r1wA1 THR 1217 H -0.02 -0.10 -0.33 -0.55 8.28 7.28 1r1wA1 THR 1217 HA 0.06 0.16 0.75 -0.75 4.39 4.60 1r1wA1 THR 1217 HB -0.02 -0.15 0.04 -0.04 4.32 4.15 1r1wA1 THR 1217 HG23 -0.00 0.05 -0.10 -0.04 1.22 1.12 1r1wA1 VAL 1218 H 0.03 0.14 0.13 -0.55 8.24 7.99 1r1wA1 VAL 1218 HA -0.10 0.31 0.70 -0.75 4.13 4.29 1r1wA1 VAL 1218 HB 0.03 -0.07 0.04 -0.04 2.12 2.08 1r1wA1 VAL 1218 HG13 -0.02 -0.00 -0.21 -0.04 0.97 0.69 1r1wA1 VAL 1218 HG23 -0.06 0.02 -0.01 -0.04 0.95 0.86 1r1wA1 LYS 1219 H -0.04 0.69 0.22 -0.55 8.42 8.74 1r1wA1 LYS 1219 HA 0.03 0.15 0.47 -0.75 4.32 4.22 1r1wA1 LYS 1219 HB2 -0.00 -0.12 -0.04 -0.04 1.87 1.66 1r1wA1 LYS 1219 HB3 0.04 0.03 -0.33 -0.04 1.79 1.48 1r1wA1 LYS 1219 HG2 -0.04 0.03 -0.35 -0.04 1.46 1.06 1r1wA1 LYS 1219 HG3 -0.03 -0.04 -0.20 -0.04 1.46 1.15 1r1wA1 LYS 1219 HD2 0.01 0.07 -0.38 -0.04 1.69 1.35 1r1wA1 LYS 1219 HD3 -0.00 0.21 -0.39 -0.04 1.68 1.46 1r1wA1 LYS 1219 HE2 -0.03 -0.12 -0.17 -0.04 2.99 2.63 1r1wA1 LYS 1219 HE3 -0.03 -0.09 -0.11 -0.04 2.99 2.72 1r1wA1 VAL 1220 H 0.05 0.72 0.14 -0.55 8.24 8.59 1r1wA1 VAL 1220 HA 0.08 0.01 0.68 -0.75 4.13 4.15 1r1wA1 VAL 1220 HB 0.04 -0.00 0.22 -0.04 2.12 2.33 1r1wA1 VAL 1220 HG13 0.14 0.01 -0.06 -0.04 0.97 1.02 1r1wA1 VAL 1220 HG23 -0.00 0.03 0.10 -0.04 0.95 1.04 1r1wA1 ALA 1221 H 0.20 0.53 0.37 -0.55 8.40 8.96 1r1wA1 ALA 1221 HA 0.28 0.12 0.75 -0.75 4.34 4.73 1r1wA1 ALA 1221 HB3 0.06 -0.01 -0.07 -0.04 1.41 1.36 1r1wA1 ASP 1222 H 0.05 0.18 0.05 -0.55 8.40 8.13 1r1wA1 ASP 1222 HA 0.02 0.17 0.14 -0.75 4.63 4.21 1r1wA1 ASP 1222 HB2 0.17 -0.04 -0.05 -0.04 2.71 2.74 1r1wA1 ASP 1222 HB3 0.29 0.16 -0.04 -0.04 2.70 3.07 1r1wA1 PHE 1223 H -0.21 0.17 -0.32 -0.55 8.34 7.43 1r1wA1 PHE 1223 HA -0.09 0.16 0.51 -0.75 4.62 4.45 1r1wA1 PHE 1223 HB2 -0.02 -0.06 0.03 -0.04 3.15 3.06 1r1wA1 PHE 1223 HB3 -0.23 0.14 -0.26 -0.04 3.06 2.67 1r1wA1 PHE 1223 HD2 -0.24 0.01 -0.35 -0.04 7.28 6.66 1r1wA1 PHE 1223 HE2 -0.11 0.08 -0.03 -0.04 7.38 7.27 1r1wA1 PHE 1223 HZ 0.04 0.24 -0.04 -0.04 7.32 7.53 1r1wA1 GLY 1224 H 0.11 0.16 0.07 -0.55 8.43 8.23 1r1wA1 GLY 1224 HA2 -0.10 0.07 0.31 -0.51 4.01 3.77 1r1wA1 GLY 1224 HA3 -0.32 0.07 0.39 -0.51 4.01 3.64 1r1wA1 LEU 1225 H -0.27 0.17 0.12 -0.55 8.37 7.85 1r1wA1 LEU 1225 HA -0.08 0.11 0.49 -0.75 4.35 4.12 1r1wA1 LEU 1225 HB2 -0.19 0.03 0.01 -0.04 1.64 1.45 1r1wA1 LEU 1225 HB3 -0.07 0.04 0.09 -0.04 1.64 1.65 1r1wA1 LEU 1225 HG -0.23 -0.06 -0.09 -0.04 1.64 1.22 1r1wA1 LEU 1225 HD13 -0.43 0.03 -0.03 -0.04 0.93 0.45 1r1wA1 LEU 1225 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.74 1r1wA1 ALA 1226 H -0.38 0.40 -0.27 -0.55 8.40 7.60 1r1wA1 ALA 1226 HA -0.14 0.22 0.75 -0.75 4.34 4.42 1r1wA1 ALA 1226 HB3 -0.29 -0.01 0.04 -0.04 1.41 1.11 1r1wA1 ARG 1227 H -0.14 0.35 -0.60 -0.55 8.46 7.51 1r1wA1 ARG 1227 HA -0.08 -0.03 0.40 -0.75 4.34 3.88 1r1wA1 ARG 1227 HB2 -0.06 -0.07 -0.02 -0.04 1.90 1.70 1r1wA1 ARG 1227 HB3 -0.06 -0.00 -0.17 -0.04 1.80 1.53 1r1wA1 ARG 1227 HG2 -0.05 0.17 -0.09 -0.04 1.67 1.66 1r1wA1 ARG 1227 HG3 -0.04 0.01 -0.49 -0.04 1.67 1.11 1r1wA1 ARG 1227 HD2 -0.01 -0.03 -0.11 -0.04 3.22 3.03 1r1wA1 ARG 1227 HD3 -0.03 -0.05 -0.09 -0.04 3.22 3.01 1r1wA1 ASP 1228 H -0.16 0.10 0.05 -0.55 8.40 7.84 1r1wA1 ASP 1228 HA -0.27 0.02 0.28 -0.75 4.63 3.91 1r1wA1 ASP 1228 HB2 -0.02 0.18 -0.13 -0.04 2.71 2.70 1r1wA1 ASP 1228 HB3 0.02 -0.05 0.09 -0.04 2.70 2.72 1r1wA1 MET 1229 H -0.28 0.04 -0.20 -0.55 8.47 7.48 1r1wA1 MET 1229 HA -0.53 0.22 0.62 -0.75 4.52 4.08 1r1wA1 MET 1229 HB2 -0.05 -0.06 -0.10 -0.04 2.15 1.90 1r1wA1 MET 1229 HB3 -0.13 -0.04 -0.01 -0.04 2.03 1.80 1r1wA1 MET 1229 HG2 -0.13 0.16 -0.43 -0.04 2.63 2.18 1r1wA1 MET 1229 HG3 -0.10 0.38 -0.18 -0.04 2.56 2.63 1r1wA1 MET 1229 HE3 -0.06 -0.02 -0.09 -0.04 2.10 1.89 1r1wA1 TYR 1230 H -0.63 0.16 -0.22 -0.55 8.29 7.05 1r1wA1 TYR 1230 HA -0.42 0.18 0.08 -0.75 4.56 3.64 1r1wA1 TYR 1230 HB2 -0.07 0.03 0.02 -0.04 3.06 3.01 1r1wA1 TYR 1230 HB3 -0.17 0.15 -0.16 -0.04 2.98 2.76 1r1wA1 TYR 1230 HD2 -0.10 -0.01 -0.13 -0.04 7.15 6.87 1r1wA1 TYR 1230 HE2 -0.06 0.02 -0.06 -0.04 6.85 6.70 1r1wA1 LEU 1245 HA 0.05 0.02 0.20 -0.75 4.35 3.87 1r1wA1 LEU 1245 HB2 0.06 -0.06 0.00 -0.04 1.64 1.61 1r1wA1 LEU 1245 HB3 0.13 0.00 -0.10 -0.04 1.64 1.63 1r1wA1 LEU 1245 HG 0.06 -0.01 0.04 -0.04 1.64 1.68 1r1wA1 LEU 1245 HD13 0.06 0.00 -0.01 -0.04 0.93 0.94 1r1wA1 LEU 1245 HD23 0.17 0.01 0.00 -0.04 0.89 1.03 1r1wA1 PRO 1246 HA 0.16 0.12 0.56 -0.51 4.44 4.78 1r1wA1 PRO 1246 HB2 0.09 -0.05 0.13 -0.04 2.28 2.41 1r1wA1 PRO 1246 HB3 -0.08 0.05 0.05 -0.04 2.02 1.99 1r1wA1 PRO 1246 HG2 0.18 -0.01 0.03 -0.04 2.03 2.18 1r1wA1 PRO 1246 HG3 0.02 0.11 0.10 -0.04 2.03 2.22 1r1wA1 PRO 1246 HD2 0.14 0.10 0.07 -0.04 3.68 3.94 1r1wA1 PRO 1246 HD3 0.03 0.13 0.10 -0.04 3.65 3.86 1r1wA1 VAL 1247 H 0.15 0.57 -0.06 -0.55 8.24 8.35 1r1wA1 VAL 1247 HA 0.09 0.03 0.05 -0.75 4.13 3.55 1r1wA1 VAL 1247 HB -0.01 -0.06 0.03 -0.04 2.12 2.04 1r1wA1 VAL 1247 HG13 0.03 0.06 -0.02 -0.04 0.97 1.00 1r1wA1 VAL 1247 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 1r1wA1 LYS 1248 H 0.31 0.11 -0.29 -0.55 8.42 7.99 1r1wA1 LYS 1248 HA -0.06 0.11 0.40 -0.75 4.32 4.01 1r1wA1 LYS 1248 HB2 0.01 -0.02 -0.02 -0.04 1.87 1.80 1r1wA1 LYS 1248 HB3 -0.27 0.02 0.00 -0.04 1.79 1.50 1r1wA1 LYS 1248 HG2 -0.14 -0.02 -0.09 -0.04 1.46 1.17 1r1wA1 LYS 1248 HG3 0.04 -0.07 -0.02 -0.04 1.46 1.37 1r1wA1 LYS 1248 HD2 -0.02 0.18 -0.14 -0.04 1.69 1.67 1r1wA1 LYS 1248 HD3 -0.05 -0.01 -0.06 -0.04 1.68 1.52 1r1wA1 LYS 1248 HE2 0.10 -0.06 -0.02 -0.04 2.99 2.97 1r1wA1 LYS 1248 HE3 0.09 -0.09 -0.03 -0.04 2.99 2.92 1r1wA1 TRP 1249 H 0.63 0.42 -0.30 -0.55 7.97 8.17 1r1wA1 TRP 1249 HA 0.27 0.15 0.78 -0.75 4.62 5.07 1r1wA1 TRP 1249 HB2 0.15 0.10 0.02 -0.04 3.23 3.46 1r1wA1 TRP 1249 HB3 0.21 -0.04 0.11 -0.04 3.23 3.47 1r1wA1 TRP 1249 HD1 0.19 0.11 0.12 -0.04 7.22 7.61 1r1wA1 TRP 1249 HE1 0.14 -0.17 -0.02 -0.04 10.20 10.11 1r1wA1 TRP 1249 HE3 0.09 -0.05 -0.18 -0.04 7.59 7.41 1r1wA1 TRP 1249 HZ2 0.11 -0.04 -0.03 -0.04 7.44 7.45 1r1wA1 TRP 1249 HZ3 0.07 0.01 -0.06 -0.04 7.13 7.11 1r1wA1 TRP 1249 HH2 0.08 0.06 -0.03 -0.04 7.19 7.26 1r1wA1 MET 1250 H 0.17 0.33 -0.24 -0.55 8.47 8.18 1r1wA1 MET 1250 HA 0.08 0.03 0.58 -0.75 4.52 4.46 1r1wA1 MET 1250 HB2 -0.02 0.11 0.03 -0.04 2.15 2.23 1r1wA1 MET 1250 HB3 -0.14 -0.05 -0.11 -0.04 2.03 1.69 1r1wA1 MET 1250 HG2 0.29 -0.05 -0.11 -0.04 2.63 2.72 1r1wA1 MET 1250 HG3 0.25 0.15 -0.23 -0.04 2.56 2.68 1r1wA1 MET 1250 HE3 -0.10 -0.01 -0.24 -0.04 2.10 1.70 1r1wA1 ALA 1251 H -0.32 0.05 0.19 -0.55 8.40 7.78 1r1wA1 ALA 1251 HA -2.85 0.21 0.54 -0.75 4.34 1.49 1r1wA1 ALA 1251 HB3 -0.25 -0.01 0.19 -0.04 1.41 1.30 1r1wA1 LEU 1252 H -1.34 0.27 0.16 -0.55 8.37 6.92 1r1wA1 LEU 1252 HA -0.37 0.12 0.43 -0.75 4.35 3.77 1r1wA1 LEU 1252 HB2 -0.24 0.05 0.19 -0.04 1.64 1.60 1r1wA1 LEU 1252 HB3 -0.13 0.01 -0.03 -0.04 1.64 1.45 1r1wA1 LEU 1252 HG -0.07 0.07 0.06 -0.04 1.64 1.66 1r1wA1 LEU 1252 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 1r1wA1 LEU 1252 HD23 -0.11 0.00 0.06 -0.04 0.89 0.80 1r1wA1 GLU 1253 H -0.23 0.11 -0.14 -0.55 8.60 7.80 1r1wA1 GLU 1253 HA -0.12 0.13 0.45 -0.75 4.29 4.00 1r1wA1 GLU 1253 HB2 -0.08 0.04 0.07 -0.04 2.09 2.08 1r1wA1 GLU 1253 HB3 -0.06 0.06 0.10 -0.04 1.99 2.05 1r1wA1 GLU 1253 HG2 -0.13 0.07 -0.16 -0.04 2.34 2.07 1r1wA1 GLU 1253 HG3 -0.06 -0.00 -0.04 -0.04 2.34 2.20 1r1wA1 SER 1254 H -0.28 0.09 -0.28 -0.55 8.46 7.44 1r1wA1 SER 1254 HA -0.35 0.08 0.56 -0.75 4.49 4.03 1r1wA1 SER 1254 HB2 -0.36 0.08 0.05 -0.04 3.95 3.68 1r1wA1 SER 1254 HB3 -0.82 0.03 -0.07 -0.04 3.93 3.03 1r1wA1 LEU 1255 H -0.27 0.48 -0.19 -0.55 8.37 7.85 1r1wA1 LEU 1255 HA -0.14 0.04 0.40 -0.75 4.35 3.90 1r1wA1 LEU 1255 HB2 -0.18 0.16 0.13 -0.04 1.64 1.71 1r1wA1 LEU 1255 HB3 -0.12 -0.07 0.00 -0.04 1.64 1.41 1r1wA1 LEU 1255 HG -0.23 0.08 -0.14 -0.04 1.64 1.31 1r1wA1 LEU 1255 HD13 -0.19 -0.02 -0.10 -0.04 0.93 0.58 1r1wA1 LEU 1255 HD23 -0.08 0.00 0.00 -0.04 0.89 0.78 1r1wA1 GLN 1256 H -0.15 0.24 -0.38 -0.55 8.47 7.63 1r1wA1 GLN 1256 HA -0.08 0.07 0.44 -0.75 4.36 4.04 1r1wA1 GLN 1256 HB2 -0.10 0.02 0.17 -0.04 2.15 2.20 1r1wA1 GLN 1256 HB3 -0.07 -0.04 0.04 -0.04 2.02 1.92 1r1wA1 GLN 1256 HG2 -0.06 -0.03 0.00 -0.04 2.40 2.26 1r1wA1 GLN 1256 HG3 -0.10 0.02 -0.00 -0.04 2.39 2.26 1r1wA1 GLN 1256 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.84 1r1wA1 GLN 1256 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.57 1r1wA1 THR 1257 H -0.14 0.30 -0.04 -0.55 8.28 7.85 1r1wA1 THR 1257 HA -0.06 0.23 0.86 -0.75 4.39 4.66 1r1wA1 THR 1257 HB -0.06 -0.03 0.12 -0.04 4.32 4.31 1r1wA1 THR 1257 HG23 -0.06 0.01 -0.05 -0.04 1.22 1.08 1r1wA1 GLN 1258 H -0.17 0.53 0.01 -0.55 8.47 8.29 1r1wA1 GLN 1258 HA -0.20 0.10 0.33 -0.75 4.36 3.84 1r1wA1 GLN 1258 HB2 -0.02 0.16 0.15 -0.04 2.15 2.40 1r1wA1 GLN 1258 HB3 0.03 -0.06 0.18 -0.04 2.02 2.13 1r1wA1 GLN 1258 HG2 -0.05 -0.02 -0.42 -0.04 2.40 1.87 1r1wA1 GLN 1258 HG3 -0.01 -0.03 -0.13 -0.04 2.39 2.18 1r1wA1 GLN 1258 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.94 1r1wA1 GLN 1258 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1r1wA1 LYS 1259 H -0.21 0.02 -0.42 -0.55 8.42 7.25 1r1wA1 LYS 1259 HA 0.00 0.17 0.78 -0.75 4.32 4.52 1r1wA1 LYS 1259 HB2 -0.10 -0.09 -0.06 -0.04 1.87 1.58 1r1wA1 LYS 1259 HB3 -0.02 0.00 -0.05 -0.04 1.79 1.68 1r1wA1 LYS 1259 HG2 -0.02 0.07 -0.08 -0.04 1.46 1.39 1r1wA1 LYS 1259 HG3 -0.06 0.10 -0.11 -0.04 1.46 1.34 1r1wA1 LYS 1259 HD2 -0.03 -0.07 -0.05 -0.04 1.69 1.50 1r1wA1 LYS 1259 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 1r1wA1 LYS 1259 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1r1wA1 LYS 1259 HE3 -0.04 0.08 0.00 -0.04 2.99 2.99 1r1wA1 PHE 1260 H 0.22 0.26 0.16 -0.55 8.34 8.43 1r1wA1 PHE 1260 HA -0.00 0.07 0.91 -0.75 4.62 4.85 1r1wA1 PHE 1260 HB2 -0.02 0.05 0.03 -0.04 3.15 3.18 1r1wA1 PHE 1260 HB3 0.01 -0.08 -0.01 -0.04 3.06 2.94 1r1wA1 PHE 1260 HD2 0.01 -0.04 -0.05 -0.04 7.28 7.16 1r1wA1 PHE 1260 HE2 0.01 0.08 -0.07 -0.04 7.38 7.36 1r1wA1 PHE 1260 HZ 0.00 0.02 -0.09 -0.04 7.32 7.22 1r1wA1 THR 1261 H 0.13 0.09 0.21 -0.55 8.28 8.16 1r1wA1 THR 1261 HA 0.07 0.32 0.79 -0.75 4.39 4.81 1r1wA1 THR 1261 HB 0.04 -0.01 0.17 -0.04 4.32 4.48 1r1wA1 THR 1261 HG23 0.02 0.06 -0.24 -0.04 1.22 1.02 1r1wA1 THR 1262 H 0.06 0.28 0.15 -0.55 8.28 8.23 1r1wA1 THR 1262 HA 0.16 0.07 0.55 -0.75 4.39 4.43 1r1wA1 THR 1262 HB 0.07 0.01 0.15 -0.04 4.32 4.51 1r1wA1 THR 1262 HG23 0.21 0.02 0.02 -0.04 1.22 1.43 1r1wA1 LYS 1263 H 0.06 0.09 -0.13 -0.55 8.42 7.89 1r1wA1 LYS 1263 HA 0.02 0.19 0.51 -0.75 4.32 4.29 1r1wA1 LYS 1263 HB2 0.05 -0.10 0.02 -0.04 1.87 1.80 1r1wA1 LYS 1263 HB3 0.07 0.12 0.06 -0.04 1.79 2.00 1r1wA1 LYS 1263 HG2 0.01 -0.11 -0.01 -0.04 1.46 1.31 1r1wA1 LYS 1263 HG3 0.01 0.04 -0.17 -0.04 1.46 1.30 1r1wA1 LYS 1263 HD2 -0.02 0.12 0.00 -0.04 1.69 1.75 1r1wA1 LYS 1263 HD3 -0.04 -0.14 -0.11 -0.04 1.68 1.35 1r1wA1 LYS 1263 HE2 -0.02 -0.13 -0.04 -0.04 2.99 2.75 1r1wA1 LYS 1263 HE3 -0.03 0.17 -0.01 -0.04 2.99 3.07 1r1wA1 SER 1264 H 0.12 0.04 -0.26 -0.55 8.46 7.81 1r1wA1 SER 1264 HA 0.21 0.16 0.81 -0.75 4.49 4.91 1r1wA1 SER 1264 HB2 0.06 -0.02 0.21 -0.04 3.95 4.16 1r1wA1 SER 1264 HB3 0.01 -0.00 0.16 -0.04 3.93 4.06 1r1wA1 ASP 1265 H 0.22 0.38 -0.03 -0.55 8.40 8.43 1r1wA1 ASP 1265 HA 0.32 0.02 0.59 -0.75 4.63 4.81 1r1wA1 ASP 1265 HB2 0.35 0.20 0.28 -0.04 2.71 3.50 1r1wA1 ASP 1265 HB3 0.46 0.02 0.04 -0.04 2.70 3.17 1r1wA1 VAL 1266 H 0.16 0.35 -0.19 -0.55 8.24 8.01 1r1wA1 VAL 1266 HA -0.03 -0.03 0.44 -0.75 4.13 3.76 1r1wA1 VAL 1266 HB -0.01 0.15 0.22 -0.04 2.12 2.43 1r1wA1 VAL 1266 HG13 -0.09 0.05 -0.06 -0.04 0.97 0.82 1r1wA1 VAL 1266 HG23 -0.76 0.06 0.02 -0.04 0.95 0.23 1r1wA1 TRP 1267 H 0.42 0.27 -0.10 -0.55 7.97 8.02 1r1wA1 TRP 1267 HA 0.36 0.23 0.47 -0.75 4.62 4.92 1r1wA1 TRP 1267 HB2 0.21 0.05 0.23 -0.04 3.23 3.68 1r1wA1 TRP 1267 HB3 0.22 0.02 0.21 -0.04 3.23 3.64 1r1wA1 TRP 1267 HD1 0.25 0.15 -0.73 -0.04 7.22 6.85 1r1wA1 TRP 1267 HE1 -0.15 0.05 -0.30 -0.04 10.20 9.76 1r1wA1 TRP 1267 HE3 0.19 0.10 0.04 -0.04 7.59 7.88 1r1wA1 TRP 1267 HZ2 -0.21 0.04 -0.01 -0.04 7.44 7.21 1r1wA1 TRP 1267 HZ3 0.12 0.13 -0.17 -0.04 7.13 7.17 1r1wA1 TRP 1267 HH2 -0.01 0.05 0.03 -0.04 7.19 7.22 1r1wA1 SER 1268 H 0.56 0.38 -0.14 -0.55 8.46 8.71 1r1wA1 SER 1268 HA 0.67 0.13 0.46 -0.75 4.49 4.99 1r1wA1 SER 1268 HB2 0.41 -0.03 0.18 -0.04 3.95 4.47 1r1wA1 SER 1268 HB3 0.45 0.16 0.10 -0.04 3.93 4.59 1r1wA1 PHE 1269 H 0.53 0.51 -0.27 -0.55 8.34 8.56 1r1wA1 PHE 1269 HA 0.27 -0.07 0.36 -0.75 4.62 4.43 1r1wA1 PHE 1269 HB2 0.46 -0.03 0.06 -0.04 3.15 3.61 1r1wA1 PHE 1269 HB3 0.23 0.18 0.18 -0.04 3.06 3.61 1r1wA1 PHE 1269 HD2 0.12 0.03 -0.11 -0.04 7.28 7.29 1r1wA1 PHE 1269 HE2 0.08 0.01 -0.07 -0.04 7.38 7.36 1r1wA1 PHE 1269 HZ 0.10 0.06 -0.09 -0.04 7.32 7.34 1r1wA1 GLY 1270 H 0.19 0.60 -0.11 -0.55 8.43 8.57 1r1wA1 GLY 1270 HA2 -0.31 -0.06 0.46 -0.51 4.01 3.60 1r1wA1 GLY 1270 HA3 -0.43 0.15 0.32 -0.51 4.01 3.54 1r1wA1 VAL 1271 H 0.47 0.47 -0.21 -0.55 8.24 8.42 1r1wA1 VAL 1271 HA 0.33 0.00 0.48 -0.75 4.13 4.19 1r1wA1 VAL 1271 HB 0.24 0.15 0.20 -0.04 2.12 2.67 1r1wA1 VAL 1271 HG13 -0.70 -0.02 -0.04 -0.04 0.97 0.16 1r1wA1 VAL 1271 HG23 0.05 0.06 0.04 -0.04 0.95 1.06 1r1wA1 LEU 1272 H 0.29 0.66 -0.06 -0.55 8.37 8.71 1r1wA1 LEU 1272 HA 0.33 -0.09 0.50 -0.75 4.35 4.33 1r1wA1 LEU 1272 HB2 0.30 0.04 -0.03 -0.04 1.64 1.91 1r1wA1 LEU 1272 HB3 0.04 0.17 0.11 -0.04 1.64 1.92 1r1wA1 LEU 1272 HG 0.17 -0.13 -0.07 -0.04 1.64 1.58 1r1wA1 LEU 1272 HD13 0.17 -0.03 -0.28 -0.04 0.93 0.75 1r1wA1 LEU 1272 HD23 0.07 0.01 -0.28 -0.04 0.89 0.65 1r1wA1 LEU 1273 H -0.18 0.65 -0.14 -0.55 8.37 8.15 1r1wA1 LEU 1273 HA -0.07 -0.03 0.43 -0.75 4.35 3.93 1r1wA1 LEU 1273 HB2 -0.15 0.22 0.15 -0.04 1.64 1.82 1r1wA1 LEU 1273 HB3 -0.07 -0.07 -0.03 -0.04 1.64 1.43 1r1wA1 LEU 1273 HG -1.03 0.16 0.01 -0.04 1.64 0.74 1r1wA1 LEU 1273 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.68 1r1wA1 LEU 1273 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.71 1r1wA1 TRP 1274 H 0.32 0.52 -0.19 -0.55 7.97 8.07 1r1wA1 TRP 1274 HA 0.08 -0.02 0.49 -0.75 4.62 4.41 1r1wA1 TRP 1274 HB2 0.27 0.04 0.11 -0.04 3.23 3.61 1r1wA1 TRP 1274 HB3 0.06 0.17 0.17 -0.04 3.23 3.58 1r1wA1 TRP 1274 HD1 0.27 0.02 -0.08 -0.04 7.22 7.38 1r1wA1 TRP 1274 HE1 0.06 0.39 -0.02 -0.04 10.20 10.59 1r1wA1 TRP 1274 HE3 -0.10 0.09 -0.35 -0.04 7.59 7.19 1r1wA1 TRP 1274 HZ2 -0.09 -0.02 -0.03 -0.04 7.44 7.25 1r1wA1 TRP 1274 HZ3 -0.19 0.22 -0.69 -0.04 7.13 6.42 1r1wA1 TRP 1274 HH2 -0.54 0.13 -0.15 -0.04 7.19 6.59 1r1wA1 GLU 1275 H 0.36 0.62 -0.07 -0.55 8.60 8.97 1r1wA1 GLU 1275 HA 0.16 0.07 0.42 -0.75 4.29 4.17 1r1wA1 GLU 1275 HB2 0.25 0.11 0.17 -0.04 2.09 2.58 1r1wA1 GLU 1275 HB3 0.23 -0.09 -0.00 -0.04 1.99 2.09 1r1wA1 GLU 1275 HG2 0.39 0.16 -0.00 -0.04 2.34 2.84 1r1wA1 GLU 1275 HG3 0.38 0.26 0.00 -0.04 2.34 2.94 1r1wA1 LEU 1276 H 0.10 0.58 -0.18 -0.55 8.37 8.32 1r1wA1 LEU 1276 HA 0.09 0.01 0.41 -0.75 4.35 4.11 1r1wA1 LEU 1276 HB2 0.05 0.16 0.18 -0.04 1.64 1.98 1r1wA1 LEU 1276 HB3 0.08 -0.05 -0.03 -0.04 1.64 1.60 1r1wA1 LEU 1276 HG 0.11 0.09 -0.01 -0.04 1.64 1.79 1r1wA1 LEU 1276 HD13 0.11 0.02 -0.07 -0.04 0.93 0.95 1r1wA1 LEU 1276 HD23 0.22 -0.01 -0.04 -0.04 0.89 1.01 1r1wA1 MET 1277 H -0.06 0.51 -0.14 -0.55 8.47 8.23 1r1wA1 MET 1277 HA -0.07 0.05 0.24 -0.75 4.52 3.99 1r1wA1 MET 1277 HB2 -0.14 0.07 0.06 -0.04 2.15 2.09 1r1wA1 MET 1277 HB3 -0.08 -0.10 -0.04 -0.04 2.03 1.77 1r1wA1 MET 1277 HG2 -0.02 0.30 0.04 -0.04 2.63 2.91 1r1wA1 MET 1277 HG3 -0.03 -0.08 -0.04 -0.04 2.56 2.37 1r1wA1 MET 1277 HE3 -0.09 -0.02 -0.02 -0.04 2.10 1.93 1r1wA1 THR 1278 H -0.29 0.42 -0.37 -0.55 8.28 7.50 1r1wA1 THR 1278 HA -0.19 0.07 0.75 -0.75 4.39 4.27 1r1wA1 THR 1278 HB -0.22 -0.09 0.14 -0.04 4.32 4.11 1r1wA1 THR 1278 HG23 -1.41 0.02 -0.01 -0.04 1.22 -0.21 1r1wA1 ARG 1279 H -0.06 0.40 -0.49 -0.55 8.46 7.76 1r1wA1 ARG 1279 HA 0.03 0.05 0.20 -0.75 4.34 3.86 1r1wA1 ARG 1279 HB2 -0.01 0.01 -0.08 -0.04 1.90 1.78 1r1wA1 ARG 1279 HB3 0.01 0.23 0.05 -0.04 1.80 2.04 1r1wA1 ARG 1279 HG2 -0.01 -0.00 -0.06 -0.04 1.67 1.57 1r1wA1 ARG 1279 HG3 -0.06 -0.08 -0.38 -0.04 1.67 1.11 1r1wA1 ARG 1279 HD2 -0.11 0.04 -0.25 -0.04 3.22 2.86 1r1wA1 ARG 1279 HD3 -0.05 -0.20 -0.32 -0.04 3.22 2.61 1r1wA1 GLY 1280 H 0.00 0.54 -0.07 -0.55 8.43 8.36 1r1wA1 GLY 1280 HA2 0.12 -0.10 0.20 -0.51 4.01 3.72 1r1wA1 GLY 1280 HA3 0.08 0.10 0.27 -0.51 4.01 3.94 1r1wA1 ALA 1281 H -0.02 0.02 -0.27 -0.55 8.40 7.58 1r1wA1 ALA 1281 HA 0.09 0.16 0.55 -0.75 4.34 4.38 1r1wA1 ALA 1281 HB3 -0.03 -0.01 0.00 -0.04 1.41 1.33 1r1wA1 PRO 1282 HA 0.16 0.06 0.52 -0.51 4.44 4.67 1r1wA1 PRO 1282 HB2 0.03 0.08 -0.13 -0.04 2.28 2.22 1r1wA1 PRO 1282 HB3 0.10 0.08 0.05 -0.04 2.02 2.21 1r1wA1 PRO 1282 HG2 -0.01 -0.09 -0.06 -0.04 2.03 1.83 1r1wA1 PRO 1282 HG3 0.05 0.02 -0.29 -0.04 2.03 1.76 1r1wA1 PRO 1282 HD2 0.04 0.01 0.21 -0.04 3.68 3.91 1r1wA1 PRO 1282 HD3 0.08 0.27 0.20 -0.04 3.65 4.16 1r1wA1 PRO 1283 HA -1.11 -0.03 0.40 -0.51 4.44 3.20 1r1wA1 PRO 1283 HB2 -0.55 -0.00 -0.04 -0.04 2.28 1.65 1r1wA1 PRO 1283 HB3 -1.03 0.03 0.05 -0.04 2.02 1.03 1r1wA1 PRO 1283 HG2 -2.02 -0.02 -0.05 -0.04 2.03 -0.09 1r1wA1 PRO 1283 HG3 -0.58 0.04 0.00 -0.04 2.03 1.45 1r1wA1 PRO 1283 HD2 -0.25 0.05 0.13 -0.04 3.68 3.57 1r1wA1 PRO 1283 HD3 0.05 0.20 0.17 -0.04 3.65 4.04 1r1wA1 TYR 1284 H -1.19 0.04 0.11 -0.55 8.29 6.69 1r1wA1 TYR 1284 HA -0.38 -0.02 0.27 -0.75 4.56 3.69 1r1wA1 TYR 1284 HB2 -0.37 0.11 -0.05 -0.04 3.06 2.71 1r1wA1 TYR 1284 HB3 -0.51 -0.01 0.03 -0.04 2.98 2.44 1r1wA1 TYR 1284 HD2 -0.37 0.04 -0.25 -0.04 7.15 6.53 1r1wA1 TYR 1284 HE2 -0.30 0.16 -0.08 -0.04 6.85 6.59 1r1wA1 PRO 1285 HA -0.08 0.12 0.01 -0.51 4.44 3.98 1r1wA1 PRO 1285 HB2 -0.08 0.03 0.05 -0.04 2.28 2.23 1r1wA1 PRO 1285 HB3 -0.18 0.10 0.02 -0.04 2.02 1.92 1r1wA1 PRO 1285 HG2 -0.44 -0.04 -0.01 -0.04 2.03 1.51 1r1wA1 PRO 1285 HG3 -1.02 0.04 -0.00 -0.04 2.03 1.01 1r1wA1 PRO 1285 HD2 -0.25 -0.03 0.09 -0.04 3.68 3.45 1r1wA1 PRO 1285 HD3 -0.32 0.17 0.04 -0.04 3.65 3.49 1r1wA1 ASP 1291 HA -0.04 -0.04 0.15 -0.75 4.63 3.94 1r1wA1 ASP 1291 HB2 -0.04 -0.02 0.08 -0.04 2.71 2.69 1r1wA1 ASP 1291 HB3 -0.03 -0.00 0.09 -0.04 2.70 2.72 1r1wA1 ILE 1292 H -0.10 0.23 0.09 -0.55 8.25 7.92 1r1wA1 ILE 1292 HA -0.19 0.07 0.00 -0.75 4.18 3.30 1r1wA1 ILE 1292 HB -0.24 0.05 0.00 -0.04 1.89 1.66 1r1wA1 ILE 1292 HG12 -0.41 0.10 -0.11 -0.04 1.49 1.03 1r1wA1 ILE 1292 HG13 -0.32 -0.04 -0.10 -0.04 1.21 0.71 1r1wA1 ILE 1292 HG23 -0.12 0.02 -0.10 -0.04 0.93 0.69 1r1wA1 ILE 1292 HD13 -1.11 0.00 -0.10 -0.04 0.88 -0.37 1r1wA1 THR 1293 H -0.08 0.13 -0.06 -0.55 8.28 7.72 1r1wA1 THR 1293 HA -0.08 0.10 0.46 -0.75 4.39 4.11 1r1wA1 THR 1293 HB -0.05 -0.01 -0.00 -0.04 4.32 4.22 1r1wA1 THR 1293 HG23 -0.07 0.01 -0.03 -0.04 1.22 1.09 1r1wA1 VAL 1294 H -0.03 0.16 -0.20 -0.55 8.24 7.61 1r1wA1 VAL 1294 HA -0.02 0.05 0.41 -0.75 4.13 3.82 1r1wA1 VAL 1294 HB -0.00 0.15 0.10 -0.04 2.12 2.33 1r1wA1 VAL 1294 HG13 -0.00 0.00 -0.11 -0.04 0.97 0.81 1r1wA1 VAL 1294 HG23 -0.02 -0.02 -0.00 -0.04 0.95 0.87 1r1wA1 TYR 1295 H 0.06 0.35 -0.22 -0.55 8.29 7.94 1r1wA1 TYR 1295 HA -0.06 0.03 0.29 -0.75 4.56 4.06 1r1wA1 TYR 1295 HB2 -0.12 0.03 0.01 -0.04 3.06 2.94 1r1wA1 TYR 1295 HB3 -0.20 0.08 0.07 -0.04 2.98 2.89 1r1wA1 TYR 1295 HD2 -0.17 0.01 -0.14 -0.04 7.15 6.82 1r1wA1 TYR 1295 HE2 0.04 -0.02 -0.15 -0.04 6.85 6.68 1r1wA1 LEU 1296 H 0.02 0.60 -0.06 -0.55 8.37 8.39 1r1wA1 LEU 1296 HA -0.05 0.08 0.46 -0.75 4.35 4.08 1r1wA1 LEU 1296 HB2 -0.02 0.03 0.18 -0.04 1.64 1.79 1r1wA1 LEU 1296 HB3 0.06 -0.03 0.07 -0.04 1.64 1.70 1r1wA1 LEU 1296 HG -0.06 0.08 0.06 -0.04 1.64 1.68 1r1wA1 LEU 1296 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.82 1r1wA1 LEU 1296 HD23 0.10 -0.00 -0.00 -0.04 0.89 0.94 1r1wA1 LEU 1297 H -0.04 0.49 -0.25 -0.55 8.37 8.02 1r1wA1 LEU 1297 HA -0.02 0.02 0.39 -0.75 4.35 3.98 1r1wA1 LEU 1297 HB2 -0.03 0.21 0.17 -0.04 1.64 1.95 1r1wA1 LEU 1297 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.57 1r1wA1 LEU 1297 HG -0.02 -0.04 0.05 -0.04 1.64 1.59 1r1wA1 LEU 1297 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 1r1wA1 LEU 1297 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1r1wA1 GLN 1298 H -0.10 0.37 -0.45 -0.55 8.47 7.74 1r1wA1 GLN 1298 HA -0.06 0.02 0.66 -0.75 4.36 4.22 1r1wA1 GLN 1298 HB2 -0.20 0.24 0.10 -0.04 2.15 2.25 1r1wA1 GLN 1298 HB3 -0.12 -0.08 0.05 -0.04 2.02 1.83 1r1wA1 GLN 1298 HG2 -0.05 -0.08 0.04 -0.04 2.40 2.26 1r1wA1 GLN 1298 HG3 -0.06 0.13 0.02 -0.04 2.39 2.44 1r1wA1 GLN 1298 HE21 0.00 -0.05 -0.08 -0.04 6.97 6.80 1r1wA1 GLN 1298 HE22 -0.02 -0.03 -0.07 -0.04 7.69 7.54 1r1wA1 GLY 1299 H -0.08 0.43 -0.22 -0.55 8.43 8.01 1r1wA1 GLY 1299 HA2 -0.03 -0.01 0.26 -0.51 4.01 3.71 1r1wA1 GLY 1299 HA3 -0.05 0.10 0.83 -0.51 4.01 4.39 1r1wA1 ARG 1300 H -0.10 0.40 0.28 -0.55 8.46 8.48 1r1wA1 ARG 1300 HA -0.08 0.15 0.87 -0.75 4.34 4.53 1r1wA1 ARG 1300 HB2 -0.43 0.01 -0.10 -0.04 1.90 1.33 1r1wA1 ARG 1300 HB3 -0.27 0.00 -0.07 -0.04 1.80 1.42 1r1wA1 ARG 1300 HG2 -0.25 0.03 -0.28 -0.04 1.67 1.13 1r1wA1 ARG 1300 HG3 -0.32 -0.05 -0.31 -0.04 1.67 0.94 1r1wA1 ARG 1300 HD2 -1.82 0.03 -0.09 -0.04 3.22 1.30 1r1wA1 ARG 1300 HD3 -0.85 -0.04 -0.10 -0.04 3.22 2.19 1r1wA1 ARG 1301 H 0.01 0.25 0.16 -0.55 8.46 8.32 1r1wA1 ARG 1301 HA -0.13 0.12 0.53 -0.75 4.34 4.10 1r1wA1 ARG 1301 HB2 0.09 -0.00 -0.05 -0.04 1.90 1.90 1r1wA1 ARG 1301 HB3 -0.08 0.00 0.06 -0.04 1.80 1.74 1r1wA1 ARG 1301 HG2 0.01 -0.04 -0.48 -0.04 1.67 1.12 1r1wA1 ARG 1301 HG3 0.11 -0.01 -0.09 -0.04 1.67 1.64 1r1wA1 ARG 1301 HD2 -0.28 -0.06 0.05 -0.04 3.22 2.89 1r1wA1 ARG 1301 HD3 -0.13 0.13 0.21 -0.04 3.22 3.38 1r1wA1 LEU 1302 H -0.71 0.12 0.06 -0.55 8.37 7.29 1r1wA1 LEU 1302 HA -0.41 -0.00 0.50 -0.75 4.35 3.68 1r1wA1 LEU 1302 HB2 -0.67 -0.01 0.05 -0.04 1.64 0.97 1r1wA1 LEU 1302 HB3 -1.30 0.09 0.00 -0.04 1.64 0.39 1r1wA1 LEU 1302 HG -1.46 -0.02 0.06 -0.04 1.64 0.18 1r1wA1 LEU 1302 HD13 -1.27 0.03 0.01 -0.04 0.93 -0.35 1r1wA1 LEU 1302 HD23 -2.28 0.03 0.06 -0.04 0.89 -1.33 1r1wA1 LEU 1303 H 0.12 0.05 0.14 -0.55 8.37 8.14 1r1wA1 LEU 1303 HA 0.19 0.08 0.43 -0.75 4.35 4.29 1r1wA1 LEU 1303 HB2 0.26 -0.02 -0.02 -0.04 1.64 1.82 1r1wA1 LEU 1303 HB3 0.10 0.02 0.04 -0.04 1.64 1.75 1r1wA1 LEU 1303 HG 0.14 -0.02 0.08 -0.04 1.64 1.80 1r1wA1 LEU 1303 HD13 0.13 -0.00 -0.01 -0.04 0.93 1.01 1r1wA1 LEU 1303 HD23 0.10 0.02 -0.03 -0.04 0.89 0.95 1r1wA1 GLN 1304 H -0.28 0.08 0.09 -0.55 8.47 7.81 1r1wA1 GLN 1304 HA -0.49 0.09 0.46 -0.75 4.36 3.66 1r1wA1 GLN 1304 HB2 -1.62 -0.03 0.09 -0.04 2.15 0.55 1r1wA1 GLN 1304 HB3 -0.41 -0.05 0.11 -0.04 2.02 1.63 1r1wA1 GLN 1304 HG2 -0.24 0.23 -0.22 -0.04 2.40 2.13 1r1wA1 GLN 1304 HG3 -0.37 -0.05 -0.02 -0.04 2.39 1.92 1r1wA1 GLN 1304 HE21 -0.01 -0.20 -0.08 -0.04 6.97 6.63 1r1wA1 GLN 1304 HE22 -0.05 0.54 -0.17 -0.04 7.69 7.97 1r1wA1 PRO 1305 HA -0.13 0.04 0.51 -0.51 4.44 4.35 1r1wA1 PRO 1305 HB2 -0.15 -0.10 -0.07 -0.04 2.28 1.92 1r1wA1 PRO 1305 HB3 -0.29 0.09 -0.12 -0.04 2.02 1.66 1r1wA1 PRO 1305 HG2 -0.31 0.00 0.03 -0.04 2.03 1.71 1r1wA1 PRO 1305 HG3 -0.88 0.11 0.04 -0.04 2.03 1.25 1r1wA1 PRO 1305 HD2 0.01 0.01 0.16 -0.04 3.68 3.81 1r1wA1 PRO 1305 HD3 0.26 0.33 0.23 -0.04 3.65 4.42 1r1wA1 GLU 1306 H -0.17 0.13 0.15 -0.55 8.60 8.16 1r1wA1 GLU 1306 HA -0.24 0.08 0.33 -0.75 4.29 3.71 1r1wA1 GLU 1306 HB2 -0.33 0.03 0.11 -0.04 2.09 1.86 1r1wA1 GLU 1306 HB3 -0.57 0.01 0.04 -0.04 1.99 1.43 1r1wA1 GLU 1306 HG2 -0.21 0.02 0.09 -0.04 2.34 2.20 1r1wA1 GLU 1306 HG3 -0.21 -0.03 0.14 -0.04 2.34 2.20 1r1wA1 TYR 1307 H -0.03 0.11 -0.28 -0.55 8.29 7.53 1r1wA1 TYR 1307 HA -0.09 0.18 0.70 -0.75 4.56 4.58 1r1wA1 TYR 1307 HB2 -0.12 0.13 0.03 -0.04 3.06 3.06 1r1wA1 TYR 1307 HB3 -0.12 -0.06 0.09 -0.04 2.98 2.85 1r1wA1 TYR 1307 HD2 -0.09 0.03 0.01 -0.04 7.15 7.06 1r1wA1 TYR 1307 HE2 0.00 0.07 0.01 -0.04 6.85 6.89 1r1wA1 CYS 1308 H -0.08 0.43 -0.45 -0.55 8.50 7.86 1r1wA1 CYS 1308 HA -0.03 0.08 0.59 -0.75 4.58 4.47 1r1wA1 CYS 1308 HB2 -0.05 -0.06 0.03 -0.04 2.97 2.84 1r1wA1 CYS 1308 HB3 -0.06 0.11 0.05 -0.04 2.97 3.02 1r1wA1 PRO 1309 HA 0.07 0.09 0.47 -0.51 4.44 4.56 1r1wA1 PRO 1309 HB2 0.15 -0.18 0.02 -0.04 2.28 2.24 1r1wA1 PRO 1309 HB3 0.28 0.06 0.10 -0.04 2.02 2.41 1r1wA1 PRO 1309 HG2 -0.06 0.02 0.06 -0.04 2.03 2.01 1r1wA1 PRO 1309 HG3 0.02 0.08 0.08 -0.04 2.03 2.16 1r1wA1 PRO 1309 HD2 -0.02 0.01 0.20 -0.04 3.68 3.83 1r1wA1 PRO 1309 HD3 -0.08 0.40 0.35 -0.04 3.65 4.28 1r1wA1 ASP 1310 H 0.06 0.16 0.17 -0.55 8.40 8.25 1r1wA1 ASP 1310 HA 0.10 0.10 0.41 -0.75 4.63 4.48 1r1wA1 ASP 1310 HB2 0.05 0.01 0.14 -0.04 2.71 2.87 1r1wA1 ASP 1310 HB3 0.06 -0.00 0.01 -0.04 2.70 2.73 1r1wA1 PRO 1311 HA 0.04 0.08 0.46 -0.51 4.44 4.51 1r1wA1 PRO 1311 HB2 0.07 0.06 -0.08 -0.04 2.28 2.29 1r1wA1 PRO 1311 HB3 0.04 0.05 0.07 -0.04 2.02 2.15 1r1wA1 PRO 1311 HG2 0.13 0.04 -0.01 -0.04 2.03 2.14 1r1wA1 PRO 1311 HG3 0.06 0.09 0.03 -0.04 2.03 2.18 1r1wA1 PRO 1311 HD2 0.10 -0.02 -0.05 -0.04 3.68 3.66 1r1wA1 PRO 1311 HD3 0.06 0.14 0.09 -0.04 3.65 3.90 1r1wA1 LEU 1312 H 0.09 0.23 -0.38 -0.55 8.37 7.77 1r1wA1 LEU 1312 HA 0.03 0.06 0.56 -0.75 4.35 4.24 1r1wA1 LEU 1312 HB2 0.06 -0.04 0.05 -0.04 1.64 1.68 1r1wA1 LEU 1312 HB3 0.05 0.14 0.02 -0.04 1.64 1.81 1r1wA1 LEU 1312 HG 0.01 -0.02 -0.05 -0.04 1.64 1.54 1r1wA1 LEU 1312 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 1r1wA1 LEU 1312 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1r1wA1 TYR 1313 H 0.16 0.49 -0.12 -0.55 8.29 8.27 1r1wA1 TYR 1313 HA -0.04 0.05 0.50 -0.75 4.56 4.31 1r1wA1 TYR 1313 HB2 0.02 0.07 0.02 -0.04 3.06 3.12 1r1wA1 TYR 1313 HB3 0.01 0.07 0.09 -0.04 2.98 3.11 1r1wA1 TYR 1313 HD2 0.08 -0.00 -0.04 -0.04 7.15 7.14 1r1wA1 TYR 1313 HE2 0.23 0.07 -0.16 -0.04 6.85 6.95 1r1wA1 GLU 1314 H 0.03 0.48 -0.20 -0.55 8.60 8.37 1r1wA1 GLU 1314 HA -0.16 0.02 0.39 -0.75 4.29 3.79 1r1wA1 GLU 1314 HB2 -0.01 0.14 0.15 -0.04 2.09 2.33 1r1wA1 GLU 1314 HB3 -0.04 -0.03 0.00 -0.04 1.99 1.88 1r1wA1 GLU 1314 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1r1wA1 GLU 1314 HG3 0.04 0.08 0.02 -0.04 2.34 2.44 1r1wA1 VAL 1315 H -0.07 0.38 -0.26 -0.55 8.24 7.73 1r1wA1 VAL 1315 HA -0.12 0.01 0.47 -0.75 4.13 3.74 1r1wA1 VAL 1315 HB -0.05 0.13 0.17 -0.04 2.12 2.32 1r1wA1 VAL 1315 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 1r1wA1 VAL 1315 HG23 -0.01 0.03 0.02 -0.04 0.95 0.95 1r1wA1 MET 1316 H -0.29 0.51 -0.16 -0.55 8.47 7.98 1r1wA1 MET 1316 HA -0.83 -0.03 0.45 -0.75 4.52 3.35 1r1wA1 MET 1316 HB2 -0.56 0.15 0.17 -0.04 2.15 1.88 1r1wA1 MET 1316 HB3 -1.55 -0.02 -0.02 -0.04 2.03 0.40 1r1wA1 MET 1316 HG2 -0.28 0.01 0.07 -0.04 2.63 2.39 1r1wA1 MET 1316 HG3 -0.16 0.14 0.04 -0.04 2.56 2.54 1r1wA1 MET 1316 HE3 0.10 -0.04 -0.31 -0.04 2.10 1.81 1r1wA1 LEU 1317 H -0.60 0.56 -0.14 -0.55 8.37 7.65 1r1wA1 LEU 1317 HA -0.28 0.03 0.35 -0.75 4.35 3.70 1r1wA1 LEU 1317 HB2 -0.27 0.09 0.08 -0.04 1.64 1.50 1r1wA1 LEU 1317 HB3 -0.17 -0.04 -0.02 -0.04 1.64 1.37 1r1wA1 LEU 1317 HG -0.84 0.18 0.00 -0.04 1.64 0.94 1r1wA1 LEU 1317 HD13 -0.18 -0.03 -0.06 -0.04 0.93 0.62 1r1wA1 LEU 1317 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 1r1wA1 LYS 1318 H -0.27 0.43 -0.26 -0.55 8.42 7.76 1r1wA1 LYS 1318 HA -0.04 0.02 0.49 -0.75 4.32 4.04 1r1wA1 LYS 1318 HB2 -0.13 0.12 0.19 -0.04 1.87 2.00 1r1wA1 LYS 1318 HB3 -0.06 -0.04 0.08 -0.04 1.79 1.73 1r1wA1 LYS 1318 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 1r1wA1 LYS 1318 HG3 -0.10 0.24 0.06 -0.04 1.46 1.63 1r1wA1 LYS 1318 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.53 1r1wA1 LYS 1318 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.58 1r1wA1 LYS 1318 HE2 -0.04 0.01 -0.09 -0.04 2.99 2.83 1r1wA1 LYS 1318 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.83 1r1wA1 CYS 1319 H -0.42 0.53 -0.09 -0.55 8.50 7.97 1r1wA1 CYS 1319 HA -0.13 -0.03 0.43 -0.75 4.58 4.09 1r1wA1 CYS 1319 HB2 -0.89 0.17 0.21 -0.04 2.97 2.42 1r1wA1 CYS 1319 HB3 -0.26 0.02 0.06 -0.04 2.97 2.75 1r1wA1 TRP 1320 H -0.46 0.33 -0.55 -0.55 7.97 6.75 1r1wA1 TRP 1320 HA -0.97 0.07 0.76 -0.75 4.62 3.73 1r1wA1 TRP 1320 HB2 -0.53 0.06 0.06 -0.04 3.23 2.78 1r1wA1 TRP 1320 HB3 -1.30 -0.07 0.13 -0.04 3.23 1.95 1r1wA1 TRP 1320 HD1 -1.82 0.01 -0.17 -0.04 7.22 5.19 1r1wA1 TRP 1320 HE1 -0.41 0.02 -0.05 -0.04 10.20 9.72 1r1wA1 TRP 1320 HE3 -0.32 0.01 -0.12 -0.04 7.59 7.12 1r1wA1 TRP 1320 HZ2 -0.17 0.03 -0.49 -0.04 7.44 6.77 1r1wA1 TRP 1320 HZ3 -0.13 0.10 -0.12 -0.04 7.13 6.94 1r1wA1 TRP 1320 HH2 0.00 0.01 -0.10 -0.04 7.19 7.05 1r1wA1 HIS 1321 H 0.12 0.35 -0.45 -0.55 8.41 7.89 1r1wA1 HIS 1321 HA 0.05 0.07 0.40 -0.75 4.63 4.40 1r1wA1 HIS 1321 HB2 0.00 0.25 0.08 -0.04 3.26 3.56 1r1wA1 HIS 1321 HB3 0.07 -0.02 -0.09 -0.04 3.20 3.12 1r1wA1 HIS 1321 HD2 -0.01 0.05 -0.01 -0.04 6.97 6.96 1r1wA1 HIS 1321 HE1 0.03 -0.03 0.00 -0.04 7.75 7.70 1r1wA1 PRO 1322 HA 0.29 0.05 0.41 -0.51 4.44 4.69 1r1wA1 PRO 1322 HB2 0.11 -0.03 -0.05 -0.04 2.28 2.27 1r1wA1 PRO 1322 HB3 0.11 0.05 0.11 -0.04 2.02 2.25 1r1wA1 PRO 1322 HG2 -0.05 -0.02 0.07 -0.04 2.03 1.98 1r1wA1 PRO 1322 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 1r1wA1 PRO 1322 HD2 -0.69 0.04 0.21 -0.04 3.68 3.20 1r1wA1 PRO 1322 HD3 -0.08 0.26 0.22 -0.04 3.65 4.01 1r1wA1 LYS 1323 H 0.81 0.14 -0.38 -0.55 8.42 8.44 1r1wA1 LYS 1323 HA 0.11 0.12 0.83 -0.75 4.32 4.62 1r1wA1 LYS 1323 HB2 -0.07 0.02 0.09 -0.04 1.87 1.87 1r1wA1 LYS 1323 HB3 0.01 -0.07 0.01 -0.04 1.79 1.69 1r1wA1 LYS 1323 HG2 0.09 0.04 -0.05 -0.04 1.46 1.49 1r1wA1 LYS 1323 HG3 0.21 0.00 -0.12 -0.04 1.46 1.52 1r1wA1 LYS 1323 HD2 0.16 0.02 -0.02 -0.04 1.69 1.81 1r1wA1 LYS 1323 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.63 1r1wA1 LYS 1323 HE2 0.06 0.00 -0.03 -0.04 2.99 2.98 1r1wA1 LYS 1323 HE3 0.10 0.03 -0.03 -0.04 2.99 3.04 1r1wA1 ALA 1324 H 0.07 0.18 0.09 -0.55 8.40 8.19 1r1wA1 ALA 1324 HA 0.11 0.19 0.31 -0.75 4.34 4.20 1r1wA1 ALA 1324 HB3 0.04 -0.02 0.07 -0.04 1.41 1.46 1r1wA1 GLU 1325 H -0.01 0.05 -0.24 -0.55 8.60 7.85 1r1wA1 GLU 1325 HA -0.02 0.05 0.23 -0.75 4.29 3.79 1r1wA1 GLU 1325 HB2 -0.05 0.06 -0.17 -0.04 2.09 1.90 1r1wA1 GLU 1325 HB3 -0.03 0.01 0.08 -0.04 1.99 2.01 1r1wA1 GLU 1325 HG2 -0.02 0.04 -0.01 -0.04 2.34 2.31 1r1wA1 GLU 1325 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 1r1wA1 MET 1326 H -0.16 0.31 -0.46 -0.55 8.47 7.60 1r1wA1 MET 1326 HA -0.17 0.11 0.73 -0.75 4.52 4.44 1r1wA1 MET 1326 HB2 -1.13 0.09 0.04 -0.04 2.15 1.11 1r1wA1 MET 1326 HB3 -0.65 -0.01 0.09 -0.04 2.03 1.43 1r1wA1 MET 1326 HG2 -0.20 -0.13 -0.08 -0.04 2.63 2.18 1r1wA1 MET 1326 HG3 -0.29 -0.02 -0.01 -0.04 2.56 2.20 1r1wA1 MET 1326 HE3 -0.07 0.00 0.02 -0.04 2.10 2.01 1r1wA1 ARG 1327 H -0.07 0.28 -0.18 -0.55 8.46 7.94 1r1wA1 ARG 1327 HA -0.03 0.22 0.56 -0.75 4.34 4.34 1r1wA1 ARG 1327 HB2 0.00 -0.05 0.12 -0.04 1.90 1.94 1r1wA1 ARG 1327 HB3 -0.02 0.00 0.08 -0.04 1.80 1.83 1r1wA1 ARG 1327 HG2 0.12 0.10 0.03 -0.04 1.67 1.89 1r1wA1 ARG 1327 HG3 0.11 -0.03 0.03 -0.04 1.67 1.74 1r1wA1 ARG 1327 HD2 0.18 -0.11 0.13 -0.04 3.22 3.38 1r1wA1 ARG 1327 HD3 0.26 0.27 0.13 -0.04 3.22 3.85 1r1wA1 PRO 1328 HA -0.07 0.02 0.49 -0.51 4.44 4.38 1r1wA1 PRO 1328 HB2 -0.09 0.02 -0.05 -0.04 2.28 2.12 1r1wA1 PRO 1328 HB3 -0.06 0.01 0.05 -0.04 2.02 1.99 1r1wA1 PRO 1328 HG2 -0.10 -0.00 -0.03 -0.04 2.03 1.85 1r1wA1 PRO 1328 HG3 -0.07 0.03 -0.01 -0.04 2.03 1.94 1r1wA1 PRO 1328 HD2 -0.08 0.15 -0.07 -0.04 3.68 3.65 1r1wA1 PRO 1328 HD3 -0.06 0.18 0.08 -0.04 3.65 3.81 1r1wA1 SER 1329 H -0.07 0.08 0.17 -0.55 8.46 8.09 1r1wA1 SER 1329 HA -0.16 0.18 0.69 -0.75 4.49 4.44 1r1wA1 SER 1329 HB2 -0.02 -0.00 0.16 -0.04 3.95 4.05 1r1wA1 SER 1329 HB3 -0.04 0.16 0.16 -0.04 3.93 4.16 1r1wA1 PHE 1330 H -0.08 0.21 0.12 -0.55 8.34 8.03 1r1wA1 PHE 1330 HA -0.16 0.12 0.51 -0.75 4.62 4.35 1r1wA1 PHE 1330 HB2 -0.09 0.01 0.06 -0.04 3.15 3.09 1r1wA1 PHE 1330 HB3 -0.14 0.11 -0.03 -0.04 3.06 2.95 1r1wA1 PHE 1330 HD2 -0.28 -0.02 0.02 -0.04 7.28 6.97 1r1wA1 PHE 1330 HE2 -0.31 0.00 -0.03 -0.04 7.38 7.00 1r1wA1 PHE 1330 HZ 0.07 0.05 -0.36 -0.04 7.32 7.04 1r1wA1 SER 1331 H 0.05 0.10 -0.13 -0.55 8.46 7.94 1r1wA1 SER 1331 HA 0.03 0.13 0.52 -0.75 4.49 4.42 1r1wA1 SER 1331 HB2 0.02 0.07 0.10 -0.04 3.95 4.09 1r1wA1 SER 1331 HB3 0.01 -0.05 0.06 -0.04 3.93 3.90 1r1wA1 GLU 1332 H -0.02 0.06 -0.24 -0.55 8.60 7.85 1r1wA1 GLU 1332 HA -0.00 0.06 0.44 -0.75 4.29 4.04 1r1wA1 GLU 1332 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.12 1r1wA1 GLU 1332 HB3 -0.04 0.09 0.13 -0.04 1.99 2.12 1r1wA1 GLU 1332 HG2 -0.02 0.04 -0.21 -0.04 2.34 2.10 1r1wA1 GLU 1332 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.32 1r1wA1 LEU 1333 H -0.04 0.47 -0.24 -0.55 8.37 8.01 1r1wA1 LEU 1333 HA 0.02 0.02 0.43 -0.75 4.35 4.07 1r1wA1 LEU 1333 HB2 -0.06 0.05 0.14 -0.04 1.64 1.73 1r1wA1 LEU 1333 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.56 1r1wA1 LEU 1333 HG -0.11 0.06 -0.12 -0.04 1.64 1.43 1r1wA1 LEU 1333 HD13 -0.33 -0.01 -0.14 -0.04 0.93 0.40 1r1wA1 LEU 1333 HD23 0.07 -0.00 -0.05 -0.04 0.89 0.87 1r1wA1 VAL 1334 H 0.02 0.59 -0.15 -0.55 8.24 8.14 1r1wA1 VAL 1334 HA 0.03 0.01 0.38 -0.75 4.13 3.80 1r1wA1 VAL 1334 HB 0.02 0.11 0.14 -0.04 2.12 2.35 1r1wA1 VAL 1334 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 1r1wA1 VAL 1334 HG23 0.01 0.05 -0.12 -0.04 0.95 0.84 1r1wA1 SER 1335 H 0.02 0.45 -0.21 -0.55 8.46 8.17 1r1wA1 SER 1335 HA 0.03 0.03 0.42 -0.75 4.49 4.21 1r1wA1 SER 1335 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 1r1wA1 SER 1335 HB3 0.01 0.08 0.19 -0.04 3.93 4.17 1r1wA1 ARG 1336 H 0.03 0.68 -0.02 -0.55 8.46 8.59 1r1wA1 ARG 1336 HA 0.04 0.00 0.35 -0.75 4.34 3.98 1r1wA1 ARG 1336 HB2 0.03 0.08 0.15 -0.04 1.90 2.12 1r1wA1 ARG 1336 HB3 0.03 -0.05 -0.02 -0.04 1.80 1.73 1r1wA1 ARG 1336 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 1r1wA1 ARG 1336 HG3 0.01 0.06 0.07 -0.04 1.67 1.78 1r1wA1 ARG 1336 HD2 -0.01 0.00 -0.08 -0.04 3.22 3.09 1r1wA1 ARG 1336 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.14 1r1wA1 ILE 1337 H 0.07 0.68 -0.12 -0.55 8.25 8.32 1r1wA1 ILE 1337 HA 0.11 -0.01 0.49 -0.75 4.18 4.01 1r1wA1 ILE 1337 HB 0.10 0.12 0.09 -0.04 1.89 2.16 1r1wA1 ILE 1337 HG12 0.11 -0.06 -0.02 -0.04 1.49 1.48 1r1wA1 ILE 1337 HG13 0.11 0.02 0.04 -0.04 1.21 1.33 1r1wA1 ILE 1337 HG23 0.11 -0.03 -0.07 -0.04 0.93 0.91 1r1wA1 ILE 1337 HD13 0.30 -0.01 -0.10 -0.04 0.88 1.03 1r1wA1 SER 1338 H 0.06 0.60 -0.16 -0.55 8.46 8.42 1r1wA1 SER 1338 HA 0.10 -0.02 0.41 -0.75 4.49 4.23 1r1wA1 SER 1338 HB2 0.07 -0.07 0.07 -0.04 3.95 3.98 1r1wA1 SER 1338 HB3 0.04 0.08 0.15 -0.04 3.93 4.16 1r1wA1 ALA 1339 H 0.08 0.41 -0.31 -0.55 8.40 8.03 1r1wA1 ALA 1339 HA 0.07 0.03 0.39 -0.75 4.34 4.08 1r1wA1 ALA 1339 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 1r1wA1 ILE 1340 H 0.11 0.47 -0.03 -0.55 8.25 8.25 1r1wA1 ILE 1340 HA 0.12 -0.00 0.40 -0.75 4.18 3.93 1r1wA1 ILE 1340 HB 0.16 0.07 0.17 -0.04 1.89 2.24 1r1wA1 ILE 1340 HG12 0.10 -0.09 -0.02 -0.04 1.49 1.44 1r1wA1 ILE 1340 HG13 0.08 0.10 0.07 -0.04 1.21 1.42 1r1wA1 ILE 1340 HG23 0.27 -0.03 -0.11 -0.04 0.93 1.01 1r1wA1 ILE 1340 HD13 0.07 -0.02 -0.20 -0.04 0.88 0.70 1r1wA1 PHE 1341 H 0.30 0.76 -0.08 -0.55 8.34 8.77 1r1wA1 PHE 1341 HA 0.17 -0.09 0.39 -0.75 4.62 4.33 1r1wA1 PHE 1341 HB2 0.05 -0.04 0.02 -0.04 3.15 3.14 1r1wA1 PHE 1341 HB3 0.06 0.17 0.13 -0.04 3.06 3.38 1r1wA1 PHE 1341 HD2 0.00 0.01 -0.04 -0.04 7.28 7.21 1r1wA1 PHE 1341 HE2 -0.04 0.03 -0.03 -0.04 7.38 7.30 1r1wA1 PHE 1341 HZ -0.03 -0.01 -0.05 -0.04 7.32 7.20 1r1wA1 SER 1342 H 0.19 0.46 -0.32 -0.55 8.46 8.23 1r1wA1 SER 1342 HA -0.13 0.00 0.32 -0.75 4.49 3.94 1r1wA1 SER 1342 HB2 0.02 -0.10 0.11 -0.04 3.95 3.95 1r1wA1 SER 1342 HB3 0.12 0.12 0.15 -0.04 3.93 4.28 1r1wA1 THR 1343 H -0.03 0.43 -0.39 -0.55 8.28 7.74 1r1wA1 THR 1343 HA -0.16 0.07 0.57 -0.75 4.39 4.11 1r1wA1 THR 1343 HB -0.30 -0.10 0.13 -0.04 4.32 4.01 1r1wA1 THR 1343 HG23 -0.08 0.05 0.06 -0.04 1.22 1.21 1r1wA1 PHE 1344 H -0.04 0.45 -0.10 -0.55 8.34 8.10 1r1wA1 PHE 1344 HA -0.12 0.06 0.77 -0.75 4.62 4.58 1r1wA1 PHE 1344 HB2 -0.23 0.19 0.17 -0.04 3.15 3.23 1r1wA1 PHE 1344 HB3 -0.16 -0.34 0.17 -0.04 3.06 2.69 1r1wA1 PHE 1344 HD2 -0.01 0.05 0.07 -0.04 7.28 7.35 1r1wA1 PHE 1344 HE2 0.08 0.00 -0.02 -0.04 7.38 7.40 1r1wA1 PHE 1344 HZ 0.03 -0.05 0.01 -0.04 7.32 7.27 1r1wA1 ILE 1345 H -0.05 -0.04 0.22 -0.55 8.25 7.83 1r1wA1 ILE 1345 HA -0.12 0.31 0.86 -0.75 4.18 4.48 1r1wA1 ILE 1345 HB -0.09 0.03 0.17 -0.04 1.89 1.96 1r1wA1 ILE 1345 HG12 -0.12 -0.03 0.06 -0.04 1.49 1.36 1r1wA1 ILE 1345 HG13 -0.13 -0.08 -0.21 -0.04 1.21 0.75 1r1wA1 ILE 1345 HG23 -0.10 0.04 -0.16 -0.04 0.93 0.67 1r1wA1 ILE 1345 HD13 -0.08 0.02 -0.01 -0.04 0.88 0.77 1r1wA1 GLY 1346 H -0.10 -0.05 0.14 -0.55 8.43 7.87 1r1wA1 GLY 1346 HA2 -0.21 -0.14 0.33 -0.51 4.01 3.49 1r1wA1 GLY 1346 HA3 -0.16 0.26 0.56 -0.51 4.01 4.16 1r1wA1 GLU 1347 H -0.26 -0.07 0.08 -0.55 8.60 7.80 1r1wA1 GLU 1347 HA -0.14 0.25 0.63 -0.75 4.29 4.28 1r1wA1 GLU 1347 HB2 -0.43 -0.11 0.10 -0.04 2.09 1.61 1r1wA1 GLU 1347 HB3 -0.32 0.04 -0.04 -0.04 1.99 1.64 1r1wA1 GLU 1347 HG2 -0.06 0.05 0.04 -0.04 2.34 2.33 1r1wA1 GLU 1347 HG3 -0.11 0.03 -0.09 -0.04 2.34 2.12 1r1wA1 HIS 1348 H -0.24 -0.10 0.00 -0.55 8.41 7.53 1r1wA1 HIS 1348 HA 0.02 0.23 0.69 -0.75 4.63 4.81 1r1wA1 HIS 1348 HB2 -0.07 -0.21 0.25 -0.04 3.26 3.19 1r1wA1 HIS 1348 HB3 0.01 0.18 0.04 -0.04 3.20 3.38 1r1wA1 HIS 1348 HD2 0.33 -0.02 0.06 -0.04 6.97 7.30 1r1wA1 HIS 1348 HE1 0.05 0.04 -0.02 -0.04 7.75 7.78 1r1wA1 TYR 1349 H 0.26 0.20 0.19 -0.55 8.29 8.39 1r1wA1 TYR 1349 HA -0.20 0.16 0.63 -0.75 4.56 4.39 1r1wA1 TYR 1349 HB2 -0.04 -0.06 0.08 -0.04 3.06 3.00 1r1wA1 TYR 1349 HB3 -0.24 0.14 -0.05 -0.04 2.98 2.78 1r1wA1 TYR 1349 HD2 -0.03 0.06 -0.03 -0.04 7.15 7.12 1r1wA1 TYR 1349 HE2 -0.03 0.03 -0.01 -0.04 6.85 6.80 1r1wA1 VAL 1350 H -0.37 0.62 0.25 -0.55 8.24 8.20 1r1wA1 VAL 1350 HA -1.34 0.07 0.77 -0.75 4.13 2.87 1r1wA1 VAL 1350 HB -0.28 0.06 -0.05 -0.04 2.12 1.81 1r1wA1 VAL 1350 HG13 -0.22 0.00 -0.16 -0.04 0.97 0.56 1r1wA1 VAL 1350 HG23 -0.24 -0.03 -0.22 -0.04 0.95 0.41 1r1wA1 HIS 1351 H -0.94 0.16 0.16 -0.55 8.41 7.24 1r1wA1 HIS 1351 HA -0.09 0.23 0.79 -0.75 4.63 4.81 1r1wA1 HIS 1351 HB2 0.03 -0.03 -0.01 -0.04 3.26 3.21 1r1wA1 HIS 1351 HB3 -0.02 -0.01 0.10 -0.04 3.20 3.23 1r1wA1 HIS 1351 HD2 -0.02 -0.02 -0.10 -0.04 6.97 6.78 1r1wA1 HIS 1351 HE1 -0.05 0.01 -0.10 -0.04 7.75 7.56 1r1wA1 VAL 1352 H 0.09 0.13 0.11 -0.55 8.24 8.02 1r1wA1 VAL 1352 HA 0.03 0.18 0.42 -0.75 4.13 4.01 1r1wA1 VAL 1352 HB 0.05 -0.01 0.02 -0.04 2.12 2.13 1r1wA1 VAL 1352 HG13 0.03 0.07 0.05 -0.04 0.97 1.08 1r1wA1 VAL 1352 HG23 0.04 -0.03 -0.04 -0.04 0.95 0.88 1r1wA1 ASN 1353 H -0.03 0.21 0.19 -0.55 8.53 8.36 1r1wA1 ASN 1353 HA -0.10 0.09 0.67 -0.75 4.76 4.67 1r1wA1 ASN 1353 HB2 -0.36 0.06 0.18 -0.04 2.88 2.72 1r1wA1 ASN 1353 HB3 -0.62 0.01 0.20 -0.04 2.79 2.34 1r1wA1 ASN 1353 HD21 -0.39 0.04 0.02 -0.04 7.03 6.66 1r1wA1 ASN 1353 HD22 -0.50 0.00 0.06 -0.04 7.74 7.26 1r1wA1 ALA 1354 H -0.06 0.20 0.18 -0.55 8.40 8.18 1r1wA1 ALA 1354 HA -0.00 0.11 0.37 -0.75 4.34 4.06 1r1wA1 ALA 1354 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1r1wA1 THR 1355 H -0.11 0.02 -0.27 -0.55 8.28 7.38 1r1wA1 THR 1355 HA 0.05 0.19 0.69 -0.75 4.39 4.57 1r1wA1 THR 1355 HB 0.09 0.05 0.12 -0.04 4.32 4.54 1r1wA1 THR 1355 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.14 1r1wA1 TYR 1356 H 0.06 0.34 -0.26 -0.55 8.29 7.88 1r1wA1 TYR 1356 HA 0.05 0.18 0.89 -0.75 4.56 4.93 1r1wA1 TYR 1356 HB2 0.01 0.03 0.11 -0.04 3.06 3.18 1r1wA1 TYR 1356 HB3 0.05 0.02 0.08 -0.04 2.98 3.10 1r1wA1 TYR 1356 HD2 -0.02 0.07 -0.27 -0.04 7.15 6.90 1r1wA1 TYR 1356 HE2 0.00 0.02 -0.05 -0.04 6.85 6.78 1r1wA1 VAL 1357 H 0.10 0.20 -0.05 -0.55 8.24 7.94 1r1wA1 VAL 1357 HA 0.08 0.03 0.40 -0.75 4.13 3.89 1r1wA1 VAL 1357 HB 0.04 0.07 0.11 -0.04 2.12 2.30 1r1wA1 VAL 1357 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.85 1r1wA1 VAL 1357 HG23 0.04 0.06 -0.05 -0.04 0.95 0.96 1r1wA1 ASN 1358 H 0.06 0.16 0.19 -0.55 8.53 8.39 1r1wA1 ASN 1358 HA 0.04 0.01 0.31 -0.75 4.76 4.37 1r1wA1 ASN 1358 HB2 0.04 0.23 0.13 -0.04 2.88 3.24 1r1wA1 ASN 1358 HB3 0.03 -0.06 0.15 -0.04 2.79 2.87 1r1wA1 ASN 1358 HD21 0.02 -0.04 -0.09 -0.04 7.03 6.88 1r1wA1 ASN 1358 HD22 0.03 0.08 -0.13 -0.04 7.74 7.68 1r1wA1 VAL 1359 H 0.08 0.46 -0.46 -0.55 8.24 7.78 1r1wA1 VAL 1359 HA 0.05 -0.00 0.54 -0.75 4.13 3.96 1r1wA1 VAL 1359 HB 0.07 0.14 0.15 -0.04 2.12 2.43 1r1wA1 VAL 1359 HG13 0.02 -0.06 -0.06 -0.04 0.97 0.83 1r1wA1 VAL 1359 HG23 0.09 0.03 -0.10 -0.04 0.95 0.93 1r1wA1 LYS 1360 H 0.04 0.10 0.09 -0.55 8.42 8.10 1r1wA1 LYS 1360 HA 0.06 0.22 0.54 -0.75 4.32 4.38 1r1wA1 LYS 1360 HB2 0.04 -0.01 0.11 -0.04 1.87 1.96 1r1wA1 LYS 1360 HB3 0.05 -0.01 0.07 -0.04 1.79 1.85 1r1wA1 LYS 1360 HG2 0.04 0.02 -0.07 -0.04 1.46 1.41 1r1wA1 LYS 1360 HG3 0.04 0.13 -0.07 -0.04 1.46 1.52 1r1wA1 LYS 1360 HD2 0.03 -0.03 0.02 -0.04 1.69 1.68 1r1wA1 LYS 1360 HD3 0.04 -0.02 0.00 -0.04 1.68 1.65 1r1wA1 LYS 1360 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1r1wA1 LYS 1360 HE3 0.03 0.02 0.03 -0.04 2.99 3.03