============================================================================= 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 -46.041 34.721 133.631 -99.200 -91.000 TYR 7 0.840 -30.355 34.953 132.862 -99.200 -91.000 PHE 8 1.000 -32.092 35.829 124.353 -99.200 -91.000 TYR 9 0.840 -21.697 33.566 126.784 -99.200 -91.000 TRP 21 1.040 -17.333 41.490 121.611 -99.200 -91.000 TRP6 21 1.020 -16.035 41.684 119.648 -99.200 -91.000 PHE 22 1.000 -19.164 38.304 128.805 -99.200 -91.000 TYR 27 0.840 -35.320 40.070 125.247 -99.200 -91.000 PHE 36 1.000 -21.788 41.693 133.296 -99.200 -91.000 TRP 48 1.040 -39.134 48.466 132.957 -99.200 -91.000 TRP6 48 1.020 -39.670 46.193 133.313 -99.200 -91.000 TRP 57 1.040 -32.815 42.321 140.552 -99.200 -91.000 TRP6 57 1.020 -34.294 40.507 140.244 -99.200 -91.000 HIS 62 0.900 -21.067 36.388 143.279 -99.200 -91.000 HIS 80 0.900 -6.559 23.461 119.989 -99.200 -91.000 PHE 81 1.000 -13.355 18.974 117.928 -99.200 -91.000 TYR 82 0.840 -16.295 22.881 115.008 -99.200 -91.000 HIS 90 0.900 -13.644 31.146 113.252 -99.200 -91.000 TRP 94 1.040 -24.717 28.761 127.558 -99.200 -91.000 TRP6 94 1.020 -23.135 28.854 129.310 -99.200 -91.000 HIS 105 0.900 -46.382 20.467 140.285 -99.200 -91.000 TRP 109 1.040 -31.535 24.235 132.230 -99.200 -91.000 TRP6 109 1.020 -31.461 26.520 132.820 -99.200 -91.000 TYR 110 0.840 -36.731 25.870 127.300 -99.200 -91.000 TYR 115 0.840 -16.884 27.511 115.891 -99.200 -91.000 HIS 133 0.900 -26.441 23.326 137.971 -99.200 -91.000 HIS 137 0.900 -31.641 29.878 143.600 -99.200 -91.000 TYR 145 0.840 -35.831 39.769 136.476 -99.200 -91.000 HIS 162 0.900 -53.003 53.245 111.430 -99.200 -91.000 HIS 166 0.900 -50.539 54.711 100.291 -99.200 -91.000 TRP 178 1.040 -50.172 50.567 108.551 -99.200 -91.000 TRP6 178 1.020 -47.836 50.796 108.790 -99.200 -91.000 PHE 182 1.000 -48.459 44.228 118.164 -99.200 -91.000 TYR 183 0.840 -45.257 42.801 126.667 -99.200 -91.000 TRP 191 1.040 -55.825 43.221 104.594 -99.200 -91.000 TRP6 191 1.020 -57.756 44.488 104.109 -99.200 -91.000 PHE 202 1.000 -46.260 38.376 105.972 -99.200 -91.000 PHE 213 1.000 -42.853 43.430 120.427 -99.200 -91.000 TRP 216 1.040 -46.500 47.053 106.962 -99.200 -91.000 TRP6 216 1.020 -46.347 46.205 104.768 -99.200 -91.000 TYR 229 0.840 -60.690 42.825 98.509 -99.200 -91.000 HIS 232 0.900 -61.648 39.397 110.260 -99.200 -91.000 HIS 235 0.900 -52.124 41.360 122.141 -99.200 -91.000 TRP 246 1.040 -60.819 52.736 103.524 -99.200 -91.000 TRP6 246 1.020 -62.567 53.375 102.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r3hA1 GLY 1001 HA2 -0.09 -0.05 0.18 -0.51 4.01 3.55 1r3hA1 GLY 1001 HA3 -0.07 -0.03 0.17 -0.51 4.01 3.56 1r3hA1 SER 1002 H -0.10 0.05 0.06 -0.55 8.46 7.93 1r3hA1 SER 1002 HA -0.13 0.08 0.76 -0.75 4.49 4.45 1r3hA1 SER 1002 HB2 0.02 0.29 0.03 -0.04 3.95 4.25 1r3hA1 SER 1002 HB3 0.00 -0.06 -0.04 -0.04 3.93 3.79 1r3hA1 HIS 1003 H 0.08 0.38 0.20 -0.55 8.41 8.53 1r3hA1 HIS 1003 HA 0.06 0.16 0.82 -0.75 4.63 4.92 1r3hA1 HIS 1003 HB2 0.11 -0.07 -0.06 -0.04 3.26 3.20 1r3hA1 HIS 1003 HB3 0.10 -0.02 0.03 -0.04 3.20 3.27 1r3hA1 HIS 1003 HD2 0.08 -0.02 -0.07 -0.04 6.97 6.92 1r3hA1 HIS 1003 HE1 0.07 0.01 -0.07 -0.04 7.75 7.71 1r3hA1 SER 1004 H 0.18 0.14 0.17 -0.55 8.46 8.40 1r3hA1 SER 1004 HA 0.11 0.32 1.08 -0.75 4.49 5.24 1r3hA1 SER 1004 HB2 -0.02 0.09 0.13 -0.04 3.95 4.12 1r3hA1 SER 1004 HB3 0.03 0.02 -0.01 -0.04 3.93 3.93 1r3hA1 LEU 1005 H 0.10 0.37 0.20 -0.55 8.37 8.49 1r3hA1 LEU 1005 HA 0.13 0.32 0.82 -0.75 4.35 4.86 1r3hA1 LEU 1005 HB2 0.23 0.09 0.03 -0.04 1.64 1.95 1r3hA1 LEU 1005 HB3 0.24 -0.08 0.00 -0.04 1.64 1.76 1r3hA1 LEU 1005 HG 0.43 -0.07 0.07 -0.04 1.64 2.03 1r3hA1 LEU 1005 HD13 0.22 0.02 -0.18 -0.04 0.93 0.94 1r3hA1 LEU 1005 HD23 0.35 -0.00 -0.07 -0.04 0.89 1.13 1r3hA1 ARG 1006 H 0.11 0.50 0.31 -0.55 8.46 8.82 1r3hA1 ARG 1006 HA 0.05 0.11 1.01 -0.75 4.34 4.76 1r3hA1 ARG 1006 HB2 -0.16 -0.05 0.07 -0.04 1.90 1.72 1r3hA1 ARG 1006 HB3 -0.33 0.27 0.16 -0.04 1.80 1.86 1r3hA1 ARG 1006 HG2 -0.05 -0.18 0.03 -0.04 1.67 1.43 1r3hA1 ARG 1006 HG3 -0.15 0.03 -0.01 -0.04 1.67 1.50 1r3hA1 ARG 1006 HD2 -0.40 0.15 -0.11 -0.04 3.22 2.82 1r3hA1 ARG 1006 HD3 -0.21 -0.20 -0.15 -0.04 3.22 2.61 1r3hA1 TYR 1007 H 0.12 0.17 0.08 -0.55 8.29 8.10 1r3hA1 TYR 1007 HA 0.13 0.31 1.17 -0.75 4.56 5.42 1r3hA1 TYR 1007 HB2 -0.13 -0.09 0.06 -0.04 3.06 2.86 1r3hA1 TYR 1007 HB3 -0.00 0.09 -0.01 -0.04 2.98 3.01 1r3hA1 TYR 1007 HD2 0.04 -0.01 -0.18 -0.04 7.15 6.95 1r3hA1 TYR 1007 HE2 0.10 0.01 -0.13 -0.04 6.85 6.79 1r3hA1 PHE 1008 H 0.46 0.58 0.44 -0.55 8.34 9.26 1r3hA1 PHE 1008 HA 0.14 0.25 0.99 -0.75 4.62 5.24 1r3hA1 PHE 1008 HB2 0.14 -0.13 0.17 -0.04 3.15 3.29 1r3hA1 PHE 1008 HB3 0.14 0.02 0.09 -0.04 3.06 3.27 1r3hA1 PHE 1008 HD2 0.12 0.10 -0.04 -0.04 7.28 7.42 1r3hA1 PHE 1008 HE2 0.11 0.01 -0.07 -0.04 7.38 7.38 1r3hA1 PHE 1008 HZ -0.12 0.02 -0.07 -0.04 7.32 7.10 1r3hA1 TYR 1009 H 0.36 0.26 0.23 -0.55 8.29 8.59 1r3hA1 TYR 1009 HA 0.24 0.08 0.90 -0.75 4.56 5.02 1r3hA1 TYR 1009 HB2 0.04 0.04 -0.35 -0.04 3.06 2.75 1r3hA1 TYR 1009 HB3 0.24 0.02 0.29 -0.04 2.98 3.48 1r3hA1 TYR 1009 HD2 0.14 -0.11 -0.10 -0.04 7.15 7.03 1r3hA1 TYR 1009 HE2 -0.04 -0.05 -0.03 -0.04 6.85 6.69 1r3hA1 THR 1010 H 0.03 0.33 0.19 -0.55 8.28 8.28 1r3hA1 THR 1010 HA 0.12 0.24 1.18 -0.75 4.39 5.17 1r3hA1 THR 1010 HB 0.11 0.04 0.18 -0.04 4.32 4.61 1r3hA1 THR 1010 HG23 0.05 -0.01 -0.17 -0.04 1.22 1.05 1r3hA1 ALA 1011 H 0.04 0.64 0.38 -0.55 8.40 8.92 1r3hA1 ALA 1011 HA -0.14 0.32 1.20 -0.75 4.34 4.97 1r3hA1 ALA 1011 HB3 0.03 -0.02 0.12 -0.04 1.41 1.50 1r3hA1 VAL 1012 H -0.75 0.35 0.22 -0.55 8.24 7.52 1r3hA1 VAL 1012 HA -0.39 0.26 1.11 -0.75 4.13 4.36 1r3hA1 VAL 1012 HB -3.17 -0.06 0.04 -0.04 2.12 -1.11 1r3hA1 VAL 1012 HG13 -0.53 0.04 -0.10 -0.04 0.97 0.35 1r3hA1 VAL 1012 HG23 -0.36 0.01 -0.23 -0.04 0.95 0.32 1r3hA1 SER 1013 H -0.20 0.54 0.33 -0.55 8.46 8.57 1r3hA1 SER 1013 HA -0.07 0.02 0.74 -0.75 4.49 4.42 1r3hA1 SER 1013 HB2 0.06 0.04 -0.04 -0.04 3.95 3.97 1r3hA1 SER 1013 HB3 0.04 -0.04 0.04 -0.04 3.93 3.93 1r3hA1 ARG 1014 H 0.04 0.12 -0.06 -0.55 8.46 8.01 1r3hA1 ARG 1014 HA 0.10 0.24 0.77 -0.75 4.34 4.70 1r3hA1 ARG 1014 HB2 0.27 0.03 -0.17 -0.04 1.90 1.99 1r3hA1 ARG 1014 HB3 0.15 -0.11 -0.29 -0.04 1.80 1.50 1r3hA1 ARG 1014 HG2 0.12 -0.02 -0.29 -0.04 1.67 1.44 1r3hA1 ARG 1014 HG3 0.18 0.01 -0.07 -0.04 1.67 1.75 1r3hA1 ARG 1014 HD2 0.14 -0.03 0.00 -0.04 3.22 3.29 1r3hA1 ARG 1014 HD3 0.32 -0.04 -0.02 -0.04 3.22 3.43 1r3hA1 PRO 1015 HA 0.06 -0.03 0.28 -0.51 4.44 4.24 1r3hA1 PRO 1015 HB2 0.04 0.03 0.07 -0.04 2.28 2.38 1r3hA1 PRO 1015 HB3 0.05 0.08 -0.13 -0.04 2.02 1.98 1r3hA1 PRO 1015 HG2 0.02 0.02 -0.55 -0.04 2.03 1.47 1r3hA1 PRO 1015 HG3 0.05 0.18 -0.38 -0.04 2.03 1.84 1r3hA1 PRO 1015 HD2 0.05 0.08 0.02 -0.04 3.68 3.79 1r3hA1 PRO 1015 HD3 0.03 0.34 -0.28 -0.04 3.65 3.70 1r3hA1 GLY 1016 H 0.06 0.13 0.23 -0.55 8.43 8.30 1r3hA1 GLY 1016 HA2 0.05 0.00 0.36 -0.51 4.01 3.91 1r3hA1 GLY 1016 HA3 0.04 0.02 0.32 -0.51 4.01 3.88 1r3hA1 LEU 1017 H 0.06 0.24 -0.70 -0.55 8.37 7.42 1r3hA1 LEU 1017 HA 0.04 0.11 0.73 -0.75 4.35 4.48 1r3hA1 LEU 1017 HB2 0.06 -0.05 0.06 -0.04 1.64 1.67 1r3hA1 LEU 1017 HB3 0.04 -0.05 0.10 -0.04 1.64 1.68 1r3hA1 LEU 1017 HG 0.05 0.50 -0.31 -0.04 1.64 1.84 1r3hA1 LEU 1017 HD13 0.04 -0.05 -0.04 -0.04 0.93 0.84 1r3hA1 LEU 1017 HD23 0.03 0.03 -0.04 -0.04 0.89 0.87 1r3hA1 GLY 1018 H 0.05 0.18 -0.06 -0.55 8.43 8.06 1r3hA1 GLY 1018 HA2 0.05 -0.00 0.32 -0.51 4.01 3.87 1r3hA1 GLY 1018 HA3 0.07 0.16 0.89 -0.51 4.01 4.62 1r3hA1 GLU 1019 H 0.12 0.29 0.20 -0.55 8.60 8.65 1r3hA1 GLU 1019 HA 0.09 0.14 0.77 -0.75 4.29 4.54 1r3hA1 GLU 1019 HB2 0.12 0.10 0.12 -0.04 2.09 2.39 1r3hA1 GLU 1019 HB3 0.09 0.01 0.09 -0.04 1.99 2.14 1r3hA1 GLU 1019 HG2 0.08 -0.01 -0.10 -0.04 2.34 2.27 1r3hA1 GLU 1019 HG3 0.09 -0.14 -0.00 -0.04 2.34 2.25 1r3hA1 PRO 1020 HA 0.06 0.14 0.73 -0.51 4.44 4.85 1r3hA1 PRO 1020 HB2 -0.01 0.06 0.02 -0.04 2.28 2.32 1r3hA1 PRO 1020 HB3 -0.03 -0.14 0.20 -0.04 2.02 2.02 1r3hA1 PRO 1020 HG2 0.09 -0.01 0.05 -0.04 2.03 2.12 1r3hA1 PRO 1020 HG3 0.06 -0.03 0.09 -0.04 2.03 2.10 1r3hA1 PRO 1020 HD2 0.09 0.12 0.30 -0.04 3.68 4.15 1r3hA1 PRO 1020 HD3 0.08 0.13 0.21 -0.04 3.65 4.02 1r3hA1 TRP 1021 H -0.32 0.37 0.37 -0.55 7.97 7.85 1r3hA1 TRP 1021 HA 0.10 0.19 0.92 -0.75 4.62 5.07 1r3hA1 TRP 1021 HB2 -0.06 -0.08 0.29 -0.04 3.23 3.34 1r3hA1 TRP 1021 HB3 0.00 0.10 -0.01 -0.04 3.23 3.27 1r3hA1 TRP 1021 HD1 -0.05 0.06 -0.03 -0.04 7.22 7.16 1r3hA1 TRP 1021 HE1 -0.01 0.01 -0.09 -0.04 10.20 10.07 1r3hA1 TRP 1021 HE3 0.02 0.08 -0.04 -0.04 7.59 7.60 1r3hA1 TRP 1021 HZ2 0.00 0.00 -0.06 -0.04 7.44 7.34 1r3hA1 TRP 1021 HZ3 0.01 0.05 -0.12 -0.04 7.13 7.03 1r3hA1 TRP 1021 HH2 0.00 0.02 -0.07 -0.04 7.19 7.10 1r3hA1 PHE 1022 H 0.27 0.25 0.36 -0.55 8.34 8.66 1r3hA1 PHE 1022 HA -0.04 0.43 0.73 -0.75 4.62 4.98 1r3hA1 PHE 1022 HB2 -0.38 -0.00 0.15 -0.04 3.15 2.88 1r3hA1 PHE 1022 HB3 -0.11 0.07 -0.07 -0.04 3.06 2.91 1r3hA1 PHE 1022 HD2 -0.03 -0.08 -0.15 -0.04 7.28 6.98 1r3hA1 PHE 1022 HE2 0.23 -0.02 -0.15 -0.04 7.38 7.40 1r3hA1 PHE 1022 HZ 0.35 0.05 -0.16 -0.04 7.32 7.52 1r3hA1 ILE 1023 H 0.20 0.21 0.19 -0.55 8.25 8.31 1r3hA1 ILE 1023 HA -0.13 0.20 0.76 -0.75 4.18 4.26 1r3hA1 ILE 1023 HB -0.03 0.06 0.22 -0.04 1.89 2.10 1r3hA1 ILE 1023 HG12 0.05 -0.04 -0.24 -0.04 1.49 1.22 1r3hA1 ILE 1023 HG13 -0.01 0.10 -0.03 -0.04 1.21 1.23 1r3hA1 ILE 1023 HG23 0.15 -0.02 -0.06 -0.04 0.93 0.95 1r3hA1 ILE 1023 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.77 1r3hA1 ILE 1024 H 0.25 0.40 0.31 -0.55 8.25 8.66 1r3hA1 ILE 1024 HA 0.25 0.26 0.92 -0.75 4.18 4.86 1r3hA1 ILE 1024 HB 0.39 -0.08 0.11 -0.04 1.89 2.27 1r3hA1 ILE 1024 HG12 0.43 0.23 0.14 -0.04 1.49 2.25 1r3hA1 ILE 1024 HG13 0.33 -0.20 -0.06 -0.04 1.21 1.25 1r3hA1 ILE 1024 HG23 0.30 0.03 -0.05 -0.04 0.93 1.16 1r3hA1 ILE 1024 HD13 0.45 -0.01 -0.08 -0.04 0.88 1.20 1r3hA1 VAL 1025 H 0.28 0.23 0.32 -0.55 8.24 8.52 1r3hA1 VAL 1025 HA 0.02 0.24 0.91 -0.75 4.13 4.54 1r3hA1 VAL 1025 HB 0.04 -0.04 0.01 -0.04 2.12 2.09 1r3hA1 VAL 1025 HG13 -0.20 0.01 0.09 -0.04 0.97 0.83 1r3hA1 VAL 1025 HG23 0.05 0.02 -0.19 -0.04 0.95 0.78 1r3hA1 GLY 1026 H -0.16 0.66 0.30 -0.55 8.43 8.68 1r3hA1 GLY 1026 HA2 -0.25 0.28 1.00 -0.51 4.01 4.53 1r3hA1 GLY 1026 HA3 -0.34 -0.06 0.33 -0.51 4.01 3.43 1r3hA1 TYR 1027 H 0.15 0.70 0.30 -0.55 8.29 8.89 1r3hA1 TYR 1027 HA -0.02 0.30 1.13 -0.75 4.56 5.22 1r3hA1 TYR 1027 HB2 0.36 0.02 0.12 -0.04 3.06 3.52 1r3hA1 TYR 1027 HB3 0.12 0.12 -0.07 -0.04 2.98 3.11 1r3hA1 TYR 1027 HD2 -0.11 -0.03 -0.35 -0.04 7.15 6.62 1r3hA1 TYR 1027 HE2 -0.21 0.01 -0.20 -0.04 6.85 6.40 1r3hA1 VAL 1028 H 0.01 0.47 0.16 -0.55 8.24 8.33 1r3hA1 VAL 1028 HA 0.10 0.32 1.07 -0.75 4.13 4.86 1r3hA1 VAL 1028 HB -0.09 -0.02 0.19 -0.04 2.12 2.16 1r3hA1 VAL 1028 HG13 0.09 0.02 0.02 -0.04 0.97 1.06 1r3hA1 VAL 1028 HG23 -0.07 -0.02 0.01 -0.04 0.95 0.83 1r3hA1 ASP 1029 H 0.14 0.19 -0.10 -0.55 8.40 8.09 1r3hA1 ASP 1029 HA 0.10 0.02 0.32 -0.75 4.63 4.32 1r3hA1 ASP 1029 HB2 0.20 0.44 0.57 -0.04 2.71 3.88 1r3hA1 ASP 1029 HB3 0.14 -0.15 0.32 -0.04 2.70 2.98 1r3hA1 ASP 1030 H 0.21 0.25 0.12 -0.55 8.40 8.44 1r3hA1 ASP 1030 HA 0.14 0.19 0.77 -0.75 4.63 4.97 1r3hA1 ASP 1030 HB2 0.04 0.07 0.19 -0.04 2.71 2.97 1r3hA1 ASP 1030 HB3 0.22 0.04 0.22 -0.04 2.70 3.14 1r3hA1 MET 1031 H 0.34 0.16 -0.68 -0.55 8.47 7.73 1r3hA1 MET 1031 HA 0.16 0.18 0.85 -0.75 4.52 4.97 1r3hA1 MET 1031 HB2 0.15 0.14 0.01 -0.04 2.15 2.41 1r3hA1 MET 1031 HB3 0.10 -0.03 -0.16 -0.04 2.03 1.91 1r3hA1 MET 1031 HG2 -0.11 0.04 -0.21 -0.04 2.63 2.30 1r3hA1 MET 1031 HG3 -0.39 -0.04 -0.13 -0.04 2.56 1.96 1r3hA1 MET 1031 HE3 -0.46 0.00 0.01 -0.04 2.10 1.61 1r3hA1 GLN 1032 H -0.03 0.19 0.10 -0.55 8.47 8.19 1r3hA1 GLN 1032 HA -0.72 0.17 0.80 -0.75 4.36 3.85 1r3hA1 GLN 1032 HB2 -0.48 0.00 0.07 -0.04 2.15 1.70 1r3hA1 GLN 1032 HB3 -0.17 0.00 0.13 -0.04 2.02 1.94 1r3hA1 GLN 1032 HG2 -0.31 -0.00 -0.10 -0.04 2.40 1.94 1r3hA1 GLN 1032 HG3 -0.66 -0.03 0.04 -0.04 2.39 1.70 1r3hA1 GLN 1032 HE21 -0.09 -0.00 -0.03 -0.04 6.97 6.80 1r3hA1 GLN 1032 HE22 -0.21 -0.02 -0.02 -0.04 7.69 7.40 1r3hA1 VAL 1033 H -0.33 0.76 0.51 -0.55 8.24 8.63 1r3hA1 VAL 1033 HA -0.27 0.15 0.93 -0.75 4.13 4.18 1r3hA1 VAL 1033 HB -0.95 -0.06 0.07 -0.04 2.12 1.14 1r3hA1 VAL 1033 HG13 -0.41 0.02 -0.07 -0.04 0.97 0.47 1r3hA1 VAL 1033 HG23 -0.57 0.04 -0.16 -0.04 0.95 0.21 1r3hA1 LEU 1034 H -0.28 0.27 0.39 -0.55 8.37 8.21 1r3hA1 LEU 1034 HA -0.17 0.54 1.07 -0.75 4.35 5.04 1r3hA1 LEU 1034 HB2 -0.19 0.01 -0.18 -0.04 1.64 1.24 1r3hA1 LEU 1034 HB3 -0.19 -0.11 0.00 -0.04 1.64 1.30 1r3hA1 LEU 1034 HG -0.04 -0.00 0.02 -0.04 1.64 1.58 1r3hA1 LEU 1034 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1r3hA1 LEU 1034 HD23 0.03 -0.01 -0.39 -0.04 0.89 0.48 1r3hA1 ARG 1035 H -0.03 0.38 0.33 -0.55 8.46 8.58 1r3hA1 ARG 1035 HA 0.02 0.25 0.78 -0.75 4.34 4.63 1r3hA1 ARG 1035 HB2 -0.06 0.04 -0.12 -0.04 1.90 1.72 1r3hA1 ARG 1035 HB3 -0.02 -0.07 0.06 -0.04 1.80 1.74 1r3hA1 ARG 1035 HG2 -0.01 0.09 0.18 -0.04 1.67 1.90 1r3hA1 ARG 1035 HG3 -0.04 0.02 0.03 -0.04 1.67 1.63 1r3hA1 ARG 1035 HD2 -0.04 0.02 -0.05 -0.04 3.22 3.11 1r3hA1 ARG 1035 HD3 -0.04 0.02 -0.04 -0.04 3.22 3.12 1r3hA1 PHE 1036 H 0.11 0.50 0.25 -0.55 8.34 8.64 1r3hA1 PHE 1036 HA -0.03 0.05 0.62 -0.75 4.62 4.51 1r3hA1 PHE 1036 HB2 0.04 0.03 -0.24 -0.04 3.15 2.95 1r3hA1 PHE 1036 HB3 0.10 -0.05 -0.04 -0.04 3.06 3.03 1r3hA1 PHE 1036 HD2 0.14 -0.05 -0.29 -0.04 7.28 7.04 1r3hA1 PHE 1036 HE2 0.18 -0.02 -0.34 -0.04 7.38 7.16 1r3hA1 PHE 1036 HZ 0.08 0.09 -0.13 -0.04 7.32 7.31 1r3hA1 SER 1037 H -0.65 0.14 0.12 -0.55 8.46 7.53 1r3hA1 SER 1037 HA -0.44 0.24 1.13 -0.75 4.49 4.68 1r3hA1 SER 1037 HB2 -0.31 0.02 0.06 -0.04 3.95 3.68 1r3hA1 SER 1037 HB3 -0.28 0.03 0.25 -0.04 3.93 3.89 1r3hA1 SER 1038 H -0.45 0.31 0.29 -0.55 8.46 8.06 1r3hA1 SER 1038 HA -0.70 0.01 0.47 -0.75 4.49 3.52 1r3hA1 SER 1038 HB2 -0.14 0.03 0.35 -0.04 3.95 4.14 1r3hA1 SER 1038 HB3 -0.09 0.07 0.10 -0.04 3.93 3.96 1r3hA1 LYS 1039 H -0.11 0.14 0.21 -0.55 8.42 8.11 1r3hA1 LYS 1039 HA 0.01 0.04 0.34 -0.75 4.32 3.97 1r3hA1 LYS 1039 HB2 0.00 -0.06 -0.12 -0.04 1.87 1.65 1r3hA1 LYS 1039 HB3 -0.06 0.13 -0.01 -0.04 1.79 1.80 1r3hA1 LYS 1039 HG2 0.02 -0.02 0.03 -0.04 1.46 1.44 1r3hA1 LYS 1039 HG3 -0.01 -0.01 0.11 -0.04 1.46 1.51 1r3hA1 LYS 1039 HD2 0.06 -0.02 0.10 -0.04 1.69 1.80 1r3hA1 LYS 1039 HD3 0.05 -0.03 0.04 -0.04 1.68 1.70 1r3hA1 LYS 1039 HE2 0.05 0.20 -0.06 -0.04 2.99 3.13 1r3hA1 LYS 1039 HE3 0.07 -0.02 0.00 -0.04 2.99 2.99 1r3hA1 GLU 1040 H -0.45 0.21 -0.82 -0.55 8.60 7.00 1r3hA1 GLU 1040 HA -0.13 0.05 0.41 -0.75 4.29 3.87 1r3hA1 GLU 1040 HB2 -0.31 -0.00 0.03 -0.04 2.09 1.77 1r3hA1 GLU 1040 HB3 -0.80 0.03 0.02 -0.04 1.99 1.20 1r3hA1 GLU 1040 HG2 -0.05 0.06 -0.01 -0.04 2.34 2.31 1r3hA1 GLU 1040 HG3 0.04 -0.43 -0.01 -0.04 2.34 1.90 1r3hA1 GLU 1041 H 0.01 0.09 0.17 -0.55 8.60 8.33 1r3hA1 GLU 1041 HA 0.10 0.21 0.68 -0.75 4.29 4.53 1r3hA1 GLU 1041 HB2 0.04 -0.01 0.04 -0.04 2.09 2.13 1r3hA1 GLU 1041 HB3 0.04 -0.00 0.11 -0.04 1.99 2.10 1r3hA1 GLU 1041 HG2 0.01 -0.03 0.05 -0.04 2.34 2.32 1r3hA1 GLU 1041 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1r3hA1 THR 1042 H 0.16 0.10 -0.03 -0.55 8.28 7.97 1r3hA1 THR 1042 HA 0.16 0.12 0.52 -0.75 4.39 4.44 1r3hA1 THR 1042 HB 0.07 0.12 -0.16 -0.04 4.32 4.30 1r3hA1 THR 1042 HG23 0.05 -0.02 -0.11 -0.04 1.22 1.10 1r3hA1 PRO 1043 HA 0.38 0.12 0.65 -0.51 4.44 5.08 1r3hA1 PRO 1043 HB2 0.00 -0.03 -0.09 -0.04 2.28 2.12 1r3hA1 PRO 1043 HB3 0.05 0.03 0.01 -0.04 2.02 2.06 1r3hA1 PRO 1043 HG2 -0.09 -0.03 0.01 -0.04 2.03 1.88 1r3hA1 PRO 1043 HG3 -0.48 0.04 0.00 -0.04 2.03 1.55 1r3hA1 PRO 1043 HD2 0.02 0.09 0.17 -0.04 3.68 3.93 1r3hA1 PRO 1043 HD3 -0.05 0.17 0.17 -0.04 3.65 3.90 1r3hA1 ARG 1044 H 0.07 0.83 0.42 -0.55 8.46 9.22 1r3hA1 ARG 1044 HA -0.01 0.13 0.77 -0.75 4.34 4.48 1r3hA1 ARG 1044 HB2 -0.01 -0.04 0.16 -0.04 1.90 1.96 1r3hA1 ARG 1044 HB3 -0.05 0.00 -0.02 -0.04 1.80 1.69 1r3hA1 ARG 1044 HG2 -0.03 0.03 -0.03 -0.04 1.67 1.60 1r3hA1 ARG 1044 HG3 -0.01 0.05 -0.02 -0.04 1.67 1.66 1r3hA1 ARG 1044 HD2 -0.03 -0.06 -0.03 -0.04 3.22 3.06 1r3hA1 ARG 1044 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 1r3hA1 MET 1045 H -0.07 0.23 0.16 -0.55 8.47 8.25 1r3hA1 MET 1045 HA -0.23 0.32 1.07 -0.75 4.52 4.93 1r3hA1 MET 1045 HB2 -0.12 -0.02 0.03 -0.04 2.15 2.00 1r3hA1 MET 1045 HB3 -0.12 0.00 0.10 -0.04 2.03 1.98 1r3hA1 MET 1045 HG2 -0.52 -0.14 0.02 -0.04 2.63 1.95 1r3hA1 MET 1045 HG3 -0.42 0.11 0.07 -0.04 2.56 2.27 1r3hA1 MET 1045 HE3 -0.12 -0.03 -0.11 -0.04 2.10 1.80 1r3hA1 ALA 1049 H -0.35 0.45 0.22 -0.55 8.40 8.18 1r3hA1 ALA 1049 HA -0.27 0.06 0.36 -0.75 4.34 3.74 1r3hA1 ALA 1049 HB3 -1.12 0.01 0.17 -0.04 1.41 0.43 1r3hA1 PRO 1050 HA -0.15 0.14 0.48 -0.51 4.44 4.40 1r3hA1 PRO 1050 HB2 0.01 0.07 0.00 -0.04 2.28 2.32 1r3hA1 PRO 1050 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 1r3hA1 PRO 1050 HG2 0.17 -0.01 0.16 -0.04 2.03 2.30 1r3hA1 PRO 1050 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 1r3hA1 PRO 1050 HD2 -0.03 0.08 0.24 -0.04 3.68 3.93 1r3hA1 PRO 1050 HD3 -0.08 0.15 0.16 -0.04 3.65 3.84 1r3hA1 TRP 1051 H -0.14 0.08 0.00 -0.55 7.97 7.36 1r3hA1 TRP 1051 HA -0.01 0.07 0.30 -0.75 4.62 4.22 1r3hA1 TRP 1051 HB2 -0.03 -0.02 -0.01 -0.04 3.23 3.13 1r3hA1 TRP 1051 HB3 -0.04 0.02 0.11 -0.04 3.23 3.28 1r3hA1 TRP 1051 HD1 -0.06 0.02 0.10 -0.04 7.22 7.24 1r3hA1 TRP 1051 HE1 -0.11 0.06 0.07 -0.04 10.20 10.18 1r3hA1 TRP 1051 HE3 -0.03 -0.01 -0.16 -0.04 7.59 7.35 1r3hA1 TRP 1051 HZ2 -0.17 0.19 -0.03 -0.04 7.44 7.39 1r3hA1 TRP 1051 HZ3 -0.06 -0.02 0.06 -0.04 7.13 7.06 1r3hA1 TRP 1051 HH2 -0.18 -0.01 -0.07 -0.04 7.19 6.90 1r3hA1 LEU 1052 H -0.84 -0.01 -0.58 -0.55 8.37 6.40 1r3hA1 LEU 1052 HA 0.05 0.12 0.20 -0.75 4.35 3.97 1r3hA1 LEU 1052 HB2 -0.36 0.23 0.01 -0.04 1.64 1.48 1r3hA1 LEU 1052 HB3 -0.03 -0.21 0.09 -0.04 1.64 1.45 1r3hA1 LEU 1052 HG -1.84 -0.04 -0.03 -0.04 1.64 -0.31 1r3hA1 LEU 1052 HD13 -0.57 0.01 0.04 -0.04 0.93 0.37 1r3hA1 LEU 1052 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.76 1r3hA1 GLU 1053 H 0.10 -0.03 0.18 -0.55 8.60 8.30 1r3hA1 GLU 1053 HA 0.05 0.22 0.69 -0.75 4.29 4.50 1r3hA1 GLU 1053 HB2 0.08 -0.17 0.12 -0.04 2.09 2.09 1r3hA1 GLU 1053 HB3 0.04 -0.02 0.18 -0.04 1.99 2.14 1r3hA1 GLU 1053 HG2 0.08 0.19 0.15 -0.04 2.34 2.72 1r3hA1 GLU 1053 HG3 0.08 -0.04 0.26 -0.04 2.34 2.60 1r3hA1 GLN 1054 H 0.04 -0.02 -0.56 -0.55 8.47 7.38 1r3hA1 GLN 1054 HA 0.09 -0.12 0.33 -0.75 4.36 3.90 1r3hA1 GLN 1054 HB2 0.02 0.08 -0.10 -0.04 2.15 2.11 1r3hA1 GLN 1054 HB3 0.02 -0.03 -0.03 -0.04 2.02 1.93 1r3hA1 GLN 1054 HG2 -0.02 0.32 -0.13 -0.04 2.40 2.53 1r3hA1 GLN 1054 HG3 -0.03 -0.10 0.02 -0.04 2.39 2.25 1r3hA1 GLN 1054 HE21 -0.16 0.19 -0.22 -0.04 6.97 6.74 1r3hA1 GLN 1054 HE22 -0.05 -0.11 -0.01 -0.04 7.69 7.49 1r3hA1 GLU 1055 H 0.25 0.07 0.08 -0.55 8.60 8.45 1r3hA1 GLU 1055 HA -0.04 -0.27 0.44 -0.75 4.29 3.67 1r3hA1 GLU 1055 HB2 0.27 -0.00 0.21 -0.04 2.09 2.53 1r3hA1 GLU 1055 HB3 0.13 0.10 0.16 -0.04 1.99 2.33 1r3hA1 GLU 1055 HG2 -0.08 -0.39 0.05 -0.04 2.34 1.88 1r3hA1 GLU 1055 HG3 0.01 0.03 0.05 -0.04 2.34 2.40 1r3hA1 GLU 1056 H -0.05 -0.08 0.26 -0.55 8.60 8.18 1r3hA1 GLU 1056 HA -0.01 0.24 0.86 -0.75 4.29 4.62 1r3hA1 GLU 1056 HB2 -0.01 0.25 0.12 -0.04 2.09 2.41 1r3hA1 GLU 1056 HB3 -0.03 -0.07 0.06 -0.04 1.99 1.91 1r3hA1 GLU 1056 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.33 1r3hA1 GLU 1056 HG3 -0.02 -0.04 0.20 -0.04 2.34 2.43 1r3hA1 ALA 1057 H -0.09 -0.68 0.28 -0.55 8.40 7.37 1r3hA1 ALA 1057 HA -0.07 0.08 0.24 -0.75 4.34 3.83 1r3hA1 ALA 1057 HB3 -0.07 0.08 0.15 -0.04 1.41 1.53 1r3hA1 ASP 1058 H -0.17 -0.37 0.25 -0.55 8.40 7.55 1r3hA1 ASP 1058 HA -0.44 0.18 0.60 -0.75 4.63 4.22 1r3hA1 ASP 1058 HB2 -0.30 -0.12 0.22 -0.04 2.71 2.47 1r3hA1 ASP 1058 HB3 -1.11 0.05 -0.02 -0.04 2.70 1.58 1r3hA1 ASP 1059 H -0.53 0.27 0.18 -0.55 8.40 7.78 1r3hA1 ASP 1059 HA -0.21 0.03 0.24 -0.75 4.63 3.93 1r3hA1 ASP 1059 HB2 -0.32 0.07 0.21 -0.04 2.71 2.63 1r3hA1 ASP 1059 HB3 -0.15 -0.07 0.27 -0.04 2.70 2.72 1r3hA1 TRP 1060 H -0.38 1.04 0.51 -0.55 7.97 8.59 1r3hA1 TRP 1060 HA -0.05 0.07 0.79 -0.75 4.62 4.68 1r3hA1 TRP 1060 HB2 -0.03 0.10 0.08 -0.04 3.23 3.33 1r3hA1 TRP 1060 HB3 -0.02 -0.01 0.15 -0.04 3.23 3.30 1r3hA1 TRP 1060 HD1 -0.04 0.02 0.07 -0.04 7.22 7.23 1r3hA1 TRP 1060 HE1 -0.05 -0.03 -0.01 -0.04 10.20 10.06 1r3hA1 TRP 1060 HE3 -0.20 -0.04 -0.03 -0.04 7.59 7.28 1r3hA1 TRP 1060 HZ2 -0.07 0.02 -0.08 -0.04 7.44 7.27 1r3hA1 TRP 1060 HZ3 -0.54 0.04 -0.02 -0.04 7.13 6.56 1r3hA1 TRP 1060 HH2 -0.53 0.00 -0.18 -0.04 7.19 6.44 1r3hA1 GLU 1061 H 0.02 0.10 -0.12 -0.55 8.60 8.05 1r3hA1 GLU 1061 HA 0.08 0.14 0.47 -0.75 4.29 4.23 1r3hA1 GLU 1061 HB2 0.02 -0.03 -0.02 -0.04 2.09 2.03 1r3hA1 GLU 1061 HB3 0.08 0.08 -0.02 -0.04 1.99 2.09 1r3hA1 GLU 1061 HG2 0.02 0.08 -0.02 -0.04 2.34 2.38 1r3hA1 GLU 1061 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 1r3hA1 GLN 1062 H 0.07 0.14 -0.42 -0.55 8.47 7.72 1r3hA1 GLN 1062 HA 0.08 0.11 0.41 -0.75 4.36 4.21 1r3hA1 GLN 1062 HB2 0.10 0.28 0.16 -0.04 2.15 2.65 1r3hA1 GLN 1062 HB3 0.14 0.00 -0.06 -0.04 2.02 2.06 1r3hA1 GLN 1062 HG2 0.05 -0.03 0.03 -0.04 2.40 2.40 1r3hA1 GLN 1062 HG3 0.16 0.03 0.04 -0.04 2.39 2.58 1r3hA1 GLN 1062 HE21 -0.03 0.05 -0.02 -0.04 6.97 6.92 1r3hA1 GLN 1062 HE22 0.03 -0.05 -0.10 -0.04 7.69 7.52 1r3hA1 GLN 1063 H 0.22 0.13 -0.16 -0.55 8.47 8.11 1r3hA1 GLN 1063 HA 0.14 0.03 0.37 -0.75 4.36 4.15 1r3hA1 GLN 1063 HB2 0.20 0.15 0.12 -0.04 2.15 2.58 1r3hA1 GLN 1063 HB3 0.21 0.00 -0.02 -0.04 2.02 2.17 1r3hA1 GLN 1063 HG2 0.30 -0.03 0.05 -0.04 2.40 2.68 1r3hA1 GLN 1063 HG3 0.56 -0.03 0.16 -0.04 2.39 3.05 1r3hA1 GLN 1063 HE21 -0.35 0.03 -0.06 -0.04 6.97 6.54 1r3hA1 GLN 1063 HE22 0.19 0.00 -0.01 -0.04 7.69 7.83 1r3hA1 THR 1064 H 0.10 0.74 -0.16 -0.55 8.28 8.42 1r3hA1 THR 1064 HA -0.13 -0.01 0.25 -0.75 4.39 3.75 1r3hA1 THR 1064 HB 0.01 0.05 0.12 -0.04 4.32 4.47 1r3hA1 THR 1064 HG23 -0.01 -0.03 0.08 -0.04 1.22 1.23 1r3hA1 HIS 1065 H 0.11 0.43 -0.32 -0.55 8.41 8.09 1r3hA1 HIS 1065 HA -0.01 0.04 0.39 -0.75 4.63 4.30 1r3hA1 HIS 1065 HB2 -0.00 0.18 0.20 -0.04 3.26 3.60 1r3hA1 HIS 1065 HB3 -0.01 -0.02 -0.02 -0.04 3.20 3.10 1r3hA1 HIS 1065 HD2 0.01 0.03 0.00 -0.04 6.97 6.96 1r3hA1 HIS 1065 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 1r3hA1 ILE 1066 H 0.07 0.47 -0.11 -0.55 8.25 8.13 1r3hA1 ILE 1066 HA 0.00 0.01 0.31 -0.75 4.18 3.74 1r3hA1 ILE 1066 HB -0.02 0.15 0.13 -0.04 1.89 2.11 1r3hA1 ILE 1066 HG12 -0.06 -0.08 -0.03 -0.04 1.49 1.27 1r3hA1 ILE 1066 HG13 0.00 0.12 0.07 -0.04 1.21 1.37 1r3hA1 ILE 1066 HG23 -0.14 -0.03 -0.16 -0.04 0.93 0.56 1r3hA1 ILE 1066 HD13 -0.03 -0.04 -0.13 -0.04 0.88 0.63 1r3hA1 VAL 1067 H -0.03 0.62 -0.24 -0.55 8.24 8.04 1r3hA1 VAL 1067 HA -0.00 0.02 0.36 -0.75 4.13 3.75 1r3hA1 VAL 1067 HB -0.20 0.11 0.03 -0.04 2.12 2.01 1r3hA1 VAL 1067 HG13 -0.06 -0.01 -0.24 -0.04 0.97 0.62 1r3hA1 VAL 1067 HG23 0.14 0.00 -0.11 -0.04 0.95 0.95 1r3hA1 THR 1068 H -0.09 0.60 -0.09 -0.55 8.28 8.15 1r3hA1 THR 1068 HA 0.26 0.01 0.35 -0.75 4.39 4.26 1r3hA1 THR 1068 HB 0.08 -0.02 -0.05 -0.04 4.32 4.29 1r3hA1 THR 1068 HG23 0.08 -0.01 -0.01 -0.04 1.22 1.23 1r3hA1 ILE 1069 H 0.06 0.52 -0.11 -0.55 8.25 8.17 1r3hA1 ILE 1069 HA 0.09 0.08 0.48 -0.75 4.18 4.07 1r3hA1 ILE 1069 HB 0.05 0.03 -0.03 -0.04 1.89 1.91 1r3hA1 ILE 1069 HG12 0.11 0.49 0.13 -0.04 1.49 2.17 1r3hA1 ILE 1069 HG13 0.12 -0.06 -0.03 -0.04 1.21 1.20 1r3hA1 ILE 1069 HG23 0.06 -0.01 -0.01 -0.04 0.93 0.92 1r3hA1 ILE 1069 HD13 0.10 -0.03 -0.06 -0.04 0.88 0.85 1r3hA1 GLN 1070 H 0.03 0.37 -0.32 -0.55 8.47 8.01 1r3hA1 GLN 1070 HA 0.08 0.09 0.56 -0.75 4.36 4.34 1r3hA1 GLN 1070 HB2 -0.08 -0.08 0.06 -0.04 2.15 2.01 1r3hA1 GLN 1070 HB3 -0.09 0.23 0.18 -0.04 2.02 2.29 1r3hA1 GLN 1070 HG2 -0.39 -0.01 -0.28 -0.04 2.40 1.67 1r3hA1 GLN 1070 HG3 -0.55 -0.03 -0.02 -0.04 2.39 1.75 1r3hA1 GLN 1070 HE21 -0.43 -0.08 -0.12 -0.04 6.97 6.30 1r3hA1 GLN 1070 HE22 -0.29 0.01 -0.08 -0.04 7.69 7.29 1r3hA1 GLY 1071 H 0.09 0.62 -0.19 -0.55 8.43 8.39 1r3hA1 GLY 1071 HA2 0.18 0.02 0.45 -0.51 4.01 4.15 1r3hA1 GLY 1071 HA3 -0.19 0.08 0.25 -0.51 4.01 3.64 1r3hA1 GLN 1072 H 0.05 0.34 -0.44 -0.55 8.47 7.88 1r3hA1 GLN 1072 HA 0.03 0.01 0.48 -0.75 4.36 4.13 1r3hA1 GLN 1072 HB2 0.15 0.15 0.13 -0.04 2.15 2.54 1r3hA1 GLN 1072 HB3 0.09 0.12 0.05 -0.04 2.02 2.24 1r3hA1 GLN 1072 HG2 0.09 0.02 0.07 -0.04 2.40 2.54 1r3hA1 GLN 1072 HG3 0.09 -0.11 0.21 -0.04 2.39 2.54 1r3hA1 GLN 1072 HE21 0.12 -0.00 0.02 -0.04 6.97 7.07 1r3hA1 GLN 1072 HE22 0.10 0.01 0.03 -0.04 7.69 7.78 1r3hA1 LEU 1073 H 0.08 0.30 -1.15 -0.55 8.37 7.06 1r3hA1 LEU 1073 HA 0.06 0.12 0.66 -0.75 4.35 4.44 1r3hA1 LEU 1073 HB2 0.18 0.05 0.07 -0.04 1.64 1.89 1r3hA1 LEU 1073 HB3 0.04 -0.01 0.05 -0.04 1.64 1.68 1r3hA1 LEU 1073 HG 0.15 0.05 -0.15 -0.04 1.64 1.65 1r3hA1 LEU 1073 HD13 0.23 -0.02 0.02 -0.04 0.93 1.11 1r3hA1 LEU 1073 HD23 0.07 0.06 -0.35 -0.04 0.89 0.62 1r3hA1 SER 1074 H 0.09 0.14 -0.41 -0.55 8.46 7.73 1r3hA1 SER 1074 HA 0.20 0.19 0.78 -0.75 4.49 4.91 1r3hA1 SER 1074 HB2 0.12 -0.02 0.03 -0.04 3.95 4.04 1r3hA1 SER 1074 HB3 0.17 0.14 0.00 -0.04 3.93 4.20 1r3hA1 GLU 1075 H 0.09 0.22 0.00 -0.55 8.60 8.36 1r3hA1 GLU 1075 HA 0.07 0.04 0.53 -0.75 4.29 4.18 1r3hA1 GLU 1075 HB2 0.07 0.10 0.01 -0.04 2.09 2.23 1r3hA1 GLU 1075 HB3 0.08 0.05 0.16 -0.04 1.99 2.24 1r3hA1 GLU 1075 HG2 0.13 0.03 0.00 -0.04 2.34 2.46 1r3hA1 GLU 1075 HG3 0.10 -0.07 0.07 -0.04 2.34 2.40 1r3hA1 ARG 1076 H 0.05 0.04 -0.72 -0.55 8.46 7.28 1r3hA1 ARG 1076 HA 0.01 0.16 0.69 -0.75 4.34 4.45 1r3hA1 ARG 1076 HB2 0.03 0.03 -0.11 -0.04 1.90 1.80 1r3hA1 ARG 1076 HB3 0.01 0.06 0.05 -0.04 1.80 1.88 1r3hA1 ARG 1076 HG2 -0.02 -0.01 0.10 -0.04 1.67 1.71 1r3hA1 ARG 1076 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 1r3hA1 ARG 1076 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.19 1r3hA1 ARG 1076 HD3 0.01 0.02 -0.00 -0.04 3.22 3.21 1r3hA1 ASN 1077 H 0.03 -0.03 -0.28 -0.55 8.53 7.71 1r3hA1 ASN 1077 HA -0.06 0.16 0.49 -0.75 4.76 4.60 1r3hA1 ASN 1077 HB2 -0.01 0.31 -0.11 -0.04 2.88 3.03 1r3hA1 ASN 1077 HB3 -0.07 -0.05 -0.04 -0.04 2.79 2.59 1r3hA1 ASN 1077 HD21 -0.13 -0.06 0.05 -0.04 7.03 6.85 1r3hA1 ASN 1077 HD22 -0.07 0.81 0.55 -0.04 7.74 8.99 1r3hA1 LEU 1078 H 0.06 0.58 0.20 -0.55 8.37 8.67 1r3hA1 LEU 1078 HA 0.12 0.17 0.66 -0.75 4.35 4.55 1r3hA1 LEU 1078 HB2 0.09 0.16 0.18 -0.04 1.64 2.03 1r3hA1 LEU 1078 HB3 0.08 -0.07 0.08 -0.04 1.64 1.69 1r3hA1 LEU 1078 HG 0.12 -0.01 -0.04 -0.04 1.64 1.67 1r3hA1 LEU 1078 HD13 -0.01 0.03 -0.22 -0.04 0.93 0.69 1r3hA1 LEU 1078 HD23 0.20 -0.01 -0.24 -0.04 0.89 0.80 1r3hA1 MET 1079 H 0.06 0.23 0.05 -0.55 8.47 8.27 1r3hA1 MET 1079 HA 0.09 0.08 0.32 -0.75 4.52 4.25 1r3hA1 MET 1079 HB2 0.04 0.03 0.01 -0.04 2.15 2.19 1r3hA1 MET 1079 HB3 0.06 0.05 0.03 -0.04 2.03 2.13 1r3hA1 MET 1079 HG2 0.07 -0.06 0.11 -0.04 2.63 2.71 1r3hA1 MET 1079 HG3 0.06 -0.11 0.14 -0.04 2.56 2.61 1r3hA1 MET 1079 HE3 0.05 -0.01 0.04 -0.04 2.10 2.13 1r3hA1 THR 1080 H 0.01 0.11 -0.48 -0.55 8.28 7.37 1r3hA1 THR 1080 HA 0.02 0.11 0.44 -0.75 4.39 4.20 1r3hA1 THR 1080 HB -0.09 0.04 0.04 -0.04 4.32 4.26 1r3hA1 THR 1080 HG23 -0.04 -0.01 -0.20 -0.04 1.22 0.94 1r3hA1 LEU 1081 H 0.02 0.39 -0.80 -0.55 8.37 7.43 1r3hA1 LEU 1081 HA -0.13 0.09 0.77 -0.75 4.35 4.32 1r3hA1 LEU 1081 HB2 -0.00 0.33 0.26 -0.04 1.64 2.18 1r3hA1 LEU 1081 HB3 -0.09 -0.08 0.01 -0.04 1.64 1.44 1r3hA1 LEU 1081 HG -0.14 0.04 0.02 -0.04 1.64 1.52 1r3hA1 LEU 1081 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 1r3hA1 LEU 1081 HD23 -0.35 -0.01 0.10 -0.04 0.89 0.58 1r3hA1 VAL 1082 H 0.07 0.39 -0.06 -0.55 8.24 8.09 1r3hA1 VAL 1082 HA 0.02 0.11 0.60 -0.75 4.13 4.11 1r3hA1 VAL 1082 HB 0.13 -0.02 -0.07 -0.04 2.12 2.12 1r3hA1 VAL 1082 HG13 0.12 0.07 -0.02 -0.04 0.97 1.10 1r3hA1 VAL 1082 HG23 0.07 -0.00 -0.26 -0.04 0.95 0.71 1r3hA1 HIS 1083 H 0.14 0.23 -0.31 -0.55 8.41 7.92 1r3hA1 HIS 1083 HA 0.00 0.05 0.53 -0.75 4.63 4.46 1r3hA1 HIS 1083 HB2 0.01 0.05 0.06 -0.04 3.26 3.35 1r3hA1 HIS 1083 HB3 0.01 0.02 0.10 -0.04 3.20 3.29 1r3hA1 HIS 1083 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.90 1r3hA1 HIS 1083 HE1 -0.02 0.00 -0.05 -0.04 7.75 7.64 1r3hA1 PHE 1084 H 0.17 0.34 -0.24 -0.55 8.34 8.06 1r3hA1 PHE 1084 HA 0.01 0.05 0.39 -0.75 4.62 4.32 1r3hA1 PHE 1084 HB2 -0.18 0.11 0.18 -0.04 3.15 3.21 1r3hA1 PHE 1084 HB3 -0.40 -0.05 0.17 -0.04 3.06 2.74 1r3hA1 PHE 1084 HD2 -0.57 -0.01 -0.05 -0.04 7.28 6.61 1r3hA1 PHE 1084 HE2 -0.21 -0.01 -0.03 -0.04 7.38 7.09 1r3hA1 PHE 1084 HZ -0.12 -0.02 -0.02 -0.04 7.32 7.12 1r3hA1 TYR 1085 H 0.02 0.28 -0.18 -0.55 8.29 7.86 1r3hA1 TYR 1085 HA -0.09 0.04 0.25 -0.75 4.56 4.02 1r3hA1 TYR 1085 HB2 -0.20 0.11 0.05 -0.04 3.06 2.98 1r3hA1 TYR 1085 HB3 -0.04 -0.02 -0.05 -0.04 2.98 2.83 1r3hA1 TYR 1085 HD2 -0.55 0.10 0.05 -0.04 7.15 6.71 1r3hA1 TYR 1085 HE2 -0.15 -0.03 0.02 -0.04 6.85 6.65 1r3hA1 ASN 1086 H -0.03 0.09 -1.05 -0.55 8.53 6.99 1r3hA1 ASN 1086 HA -0.08 0.01 0.27 -0.75 4.76 4.20 1r3hA1 ASN 1086 HB2 -0.15 0.19 -0.18 -0.04 2.88 2.70 1r3hA1 ASN 1086 HB3 -0.07 0.05 0.19 -0.04 2.79 2.92 1r3hA1 ASN 1086 HD21 -0.07 -0.04 0.05 -0.04 7.03 6.93 1r3hA1 ASN 1086 HD22 -0.04 -0.12 0.07 -0.04 7.74 7.61 1r3hA1 LYS 1087 H 0.01 0.20 -0.26 -0.55 8.42 7.82 1r3hA1 LYS 1087 HA 0.05 0.17 0.62 -0.75 4.32 4.40 1r3hA1 LYS 1087 HB2 -0.12 -0.02 0.00 -0.04 1.87 1.70 1r3hA1 LYS 1087 HB3 0.13 -0.00 0.11 -0.04 1.79 1.99 1r3hA1 LYS 1087 HG2 0.05 -0.09 -0.25 -0.04 1.46 1.13 1r3hA1 LYS 1087 HG3 -0.03 -0.03 -0.06 -0.04 1.46 1.29 1r3hA1 LYS 1087 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 1r3hA1 LYS 1087 HD3 0.05 0.16 -0.18 -0.04 1.68 1.66 1r3hA1 LYS 1087 HE2 -0.10 -0.04 -0.05 -0.04 2.99 2.76 1r3hA1 LYS 1087 HE3 -0.09 -0.01 -0.03 -0.04 2.99 2.82 1r3hA1 SER 1088 H 0.01 0.12 -0.86 -0.55 8.46 7.18 1r3hA1 SER 1088 HA 0.01 -0.02 0.28 -0.75 4.49 4.01 1r3hA1 SER 1088 HB2 0.06 0.12 -0.19 -0.04 3.95 3.89 1r3hA1 SER 1088 HB3 0.04 -0.05 0.00 -0.04 3.93 3.88 1r3hA1 MET 1089 H 0.04 0.13 -0.03 -0.55 8.47 8.05 1r3hA1 MET 1089 HA 0.14 0.14 0.32 -0.75 4.52 4.37 1r3hA1 MET 1089 HB2 0.06 0.01 0.18 -0.04 2.15 2.36 1r3hA1 MET 1089 HB3 0.09 -0.02 0.06 -0.04 2.03 2.12 1r3hA1 MET 1089 HG2 0.05 0.05 -0.20 -0.04 2.63 2.49 1r3hA1 MET 1089 HG3 0.02 -0.04 0.04 -0.04 2.56 2.54 1r3hA1 MET 1089 HE3 0.02 0.01 -0.00 -0.04 2.10 2.08 1r3hA1 ASP 1090 H 0.10 0.69 0.01 -0.55 8.40 8.66 1r3hA1 ASP 1090 HA 0.05 0.11 0.74 -0.75 4.63 4.78 1r3hA1 ASP 1090 HB2 0.03 -0.01 -0.03 -0.04 2.71 2.66 1r3hA1 ASP 1090 HB3 0.04 -0.07 -0.16 -0.04 2.70 2.47 1r3hA1 ASP 1091 H 0.07 0.21 0.22 -0.55 8.40 8.36 1r3hA1 ASP 1091 HA -0.04 0.14 0.76 -0.75 4.63 4.73 1r3hA1 ASP 1091 HB2 -0.04 0.10 0.16 -0.04 2.71 2.89 1r3hA1 ASP 1091 HB3 -0.24 0.05 0.13 -0.04 2.70 2.60 1r3hA1 SER 1092 H -0.16 0.12 0.18 -0.55 8.46 8.05 1r3hA1 SER 1092 HA -0.08 0.17 0.90 -0.75 4.49 4.72 1r3hA1 SER 1092 HB2 -0.03 -0.00 0.10 -0.04 3.95 3.97 1r3hA1 SER 1092 HB3 -0.09 -0.07 0.09 -0.04 3.93 3.82 1r3hA1 HIS 1093 H 0.00 0.14 0.25 -0.55 8.41 8.26 1r3hA1 HIS 1093 HA -0.13 0.23 0.88 -0.75 4.63 4.86 1r3hA1 HIS 1093 HB2 0.03 -0.07 -0.06 -0.04 3.26 3.13 1r3hA1 HIS 1093 HB3 -0.31 0.00 0.06 -0.04 3.20 2.91 1r3hA1 HIS 1093 HD2 0.07 -0.00 -0.24 -0.04 6.97 6.76 1r3hA1 HIS 1093 HE1 0.03 0.02 -0.02 -0.04 7.75 7.73 1r3hA1 THR 1094 H -0.14 0.20 0.26 -0.55 8.28 8.05 1r3hA1 THR 1094 HA -0.07 0.31 1.21 -0.75 4.39 5.09 1r3hA1 THR 1094 HB -0.09 0.15 0.15 -0.04 4.32 4.49 1r3hA1 THR 1094 HG23 -0.08 0.01 -0.16 -0.04 1.22 0.95 1r3hA1 LEU 1095 H 0.04 0.50 0.40 -0.55 8.37 8.76 1r3hA1 LEU 1095 HA 0.10 0.34 1.15 -0.75 4.35 5.19 1r3hA1 LEU 1095 HB2 0.22 -0.02 0.03 -0.04 1.64 1.83 1r3hA1 LEU 1095 HB3 0.17 -0.07 0.11 -0.04 1.64 1.80 1r3hA1 LEU 1095 HG 0.15 -0.01 -0.12 -0.04 1.64 1.62 1r3hA1 LEU 1095 HD13 0.14 0.05 -0.27 -0.04 0.93 0.81 1r3hA1 LEU 1095 HD23 0.05 0.01 -0.17 -0.04 0.89 0.74 1r3hA1 GLN 1096 H 0.15 0.43 0.37 -0.55 8.47 8.88 1r3hA1 GLN 1096 HA 0.34 0.34 1.23 -0.75 4.36 5.52 1r3hA1 GLN 1096 HB2 0.15 -0.08 0.17 -0.04 2.15 2.34 1r3hA1 GLN 1096 HB3 0.21 0.10 0.14 -0.04 2.02 2.43 1r3hA1 GLN 1096 HG2 0.12 0.01 0.00 -0.04 2.40 2.50 1r3hA1 GLN 1096 HG3 0.10 -0.13 -0.67 -0.04 2.39 1.65 1r3hA1 GLN 1096 HE21 0.07 0.01 -0.06 -0.04 6.97 6.95 1r3hA1 GLN 1096 HE22 0.12 0.04 -0.04 -0.04 7.69 7.76 1r3hA1 TRP 1097 H 0.65 0.26 0.27 -0.55 7.97 8.61 1r3hA1 TRP 1097 HA -0.01 0.19 0.88 -0.75 4.62 4.92 1r3hA1 TRP 1097 HB2 -0.27 -0.02 -0.01 -0.04 3.23 2.89 1r3hA1 TRP 1097 HB3 -0.42 -0.04 0.04 -0.04 3.23 2.78 1r3hA1 TRP 1097 HD1 -0.09 -0.09 0.03 -0.04 7.22 7.03 1r3hA1 TRP 1097 HE1 -0.06 0.01 -0.11 -0.04 10.20 10.01 1r3hA1 TRP 1097 HE3 -1.08 -0.01 -0.08 -0.04 7.59 6.38 1r3hA1 TRP 1097 HZ2 -0.04 -0.02 -0.05 -0.04 7.44 7.30 1r3hA1 TRP 1097 HZ3 -0.26 0.14 0.02 -0.04 7.13 6.98 1r3hA1 TRP 1097 HH2 -0.11 -0.01 -0.02 -0.04 7.19 7.01 1r3hA1 LEU 1098 H 0.49 0.42 0.30 -0.55 8.37 9.03 1r3hA1 LEU 1098 HA -0.12 0.31 0.87 -0.75 4.35 4.65 1r3hA1 LEU 1098 HB2 -0.04 -0.02 -0.05 -0.04 1.64 1.49 1r3hA1 LEU 1098 HB3 0.01 -0.01 0.10 -0.04 1.64 1.69 1r3hA1 LEU 1098 HG -0.32 0.17 -0.09 -0.04 1.64 1.37 1r3hA1 LEU 1098 HD13 -0.88 0.00 -0.08 -0.04 0.93 -0.07 1r3hA1 LEU 1098 HD23 -0.14 -0.03 -0.09 -0.04 0.89 0.59 1r3hA1 GLN 1099 H -0.24 0.29 0.25 -0.55 8.47 8.22 1r3hA1 GLN 1099 HA -0.39 0.33 0.66 -0.75 4.36 4.20 1r3hA1 GLN 1099 HB2 -0.29 -0.13 0.23 -0.04 2.15 1.91 1r3hA1 GLN 1099 HB3 -0.44 0.20 0.30 -0.04 2.02 2.04 1r3hA1 GLN 1099 HG2 -0.36 0.01 -0.35 -0.04 2.40 1.66 1r3hA1 GLN 1099 HG3 -0.49 0.01 -0.05 -0.04 2.39 1.81 1r3hA1 GLN 1099 HE21 0.26 -0.04 -0.03 -0.04 6.97 7.12 1r3hA1 GLN 1099 HE22 0.49 0.09 0.00 -0.04 7.69 8.23 1r3hA1 ASP 1100 H -1.23 0.13 0.28 -0.55 8.40 7.04 1r3hA1 CYS 1101 H 0.19 0.18 0.21 -0.55 8.50 8.53 1r3hA1 CYS 1101 HA 0.48 0.42 0.98 -0.75 4.58 5.70 1r3hA1 CYS 1101 HB2 0.33 -0.11 0.10 -0.04 2.97 3.25 1r3hA1 CYS 1101 HB3 0.60 -0.01 -0.06 -0.04 2.97 3.46 1r3hA1 ASP 1102 H 0.31 0.31 0.08 -0.55 8.40 8.54 1r3hA1 ASP 1102 HA 0.13 0.26 0.82 -0.75 4.63 5.08 1r3hA1 ASP 1102 HB2 0.21 0.00 0.06 -0.04 2.71 2.95 1r3hA1 ASP 1102 HB3 0.09 0.05 -0.02 -0.04 2.70 2.78 1r3hA1 VAL 1103 H 0.16 0.15 0.08 -0.55 8.24 8.08 1r3hA1 VAL 1103 HA 0.12 0.30 0.70 -0.75 4.13 4.50 1r3hA1 VAL 1103 HB 0.15 0.06 0.01 -0.04 2.12 2.29 1r3hA1 VAL 1103 HG13 0.12 -0.11 0.05 -0.04 0.97 0.99 1r3hA1 VAL 1103 HG23 0.18 -0.05 -0.04 -0.04 0.95 0.99 1r3hA1 GLU 1104 H 0.11 0.12 0.06 -0.55 8.60 8.34 1r3hA1 GLU 1104 HA 0.11 0.05 0.37 -0.75 4.29 4.07 1r3hA1 GLU 1104 HB2 0.05 0.28 0.04 -0.04 2.09 2.42 1r3hA1 GLU 1104 HB3 0.06 -0.05 -0.09 -0.04 1.99 1.87 1r3hA1 GLU 1104 HG2 0.06 0.01 0.10 -0.04 2.34 2.47 1r3hA1 GLU 1104 HG3 -0.01 0.12 -0.43 -0.04 2.34 1.97 1r3hA1 PRO 1105 HA 0.10 0.09 0.52 -0.51 4.44 4.63 1r3hA1 PRO 1105 HB2 0.03 0.04 0.15 -0.04 2.28 2.46 1r3hA1 PRO 1105 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 1r3hA1 PRO 1105 HG2 0.07 0.11 0.11 -0.04 2.03 2.27 1r3hA1 PRO 1105 HG3 0.07 0.03 0.08 -0.04 2.03 2.18 1r3hA1 PRO 1105 HD2 0.09 0.16 0.19 -0.04 3.68 4.08 1r3hA1 PRO 1105 HD3 0.11 0.13 0.19 -0.04 3.65 4.04 1r3hA1 ASP 1106 H 0.05 0.18 0.08 -0.55 8.40 8.16 1r3hA1 ASP 1106 HA 0.01 0.06 0.28 -0.75 4.63 4.23 1r3hA1 ASP 1106 HB2 0.04 -0.00 0.09 -0.04 2.71 2.80 1r3hA1 ASP 1106 HB3 0.03 0.08 -0.02 -0.04 2.70 2.74 1r3hA1 ARG 1107 H 0.06 -0.04 -0.66 -0.55 8.46 7.27 1r3hA1 ARG 1107 HA 0.05 0.13 0.72 -0.75 4.34 4.49 1r3hA1 ARG 1107 HB2 0.04 -0.06 -0.10 -0.04 1.90 1.74 1r3hA1 ARG 1107 HB3 0.05 0.07 -0.22 -0.04 1.80 1.65 1r3hA1 ARG 1107 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.63 1r3hA1 ARG 1107 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 1r3hA1 ARG 1107 HD2 0.03 0.04 -0.01 -0.04 3.22 3.24 1r3hA1 ARG 1107 HD3 0.04 0.05 0.21 -0.04 3.22 3.49 1r3hA1 HIS 1108 H 0.13 0.04 -0.31 -0.55 8.41 7.73 1r3hA1 HIS 1108 HA 0.03 -0.14 0.56 -0.75 4.63 4.32 1r3hA1 HIS 1108 HB2 0.02 0.05 -0.16 -0.04 3.26 3.13 1r3hA1 HIS 1108 HB3 0.02 0.07 0.08 -0.04 3.20 3.33 1r3hA1 HIS 1108 HD2 0.03 -0.08 0.08 -0.04 6.97 6.96 1r3hA1 HIS 1108 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.67 1r3hA1 LEU 1109 H 0.13 0.06 0.13 -0.55 8.37 8.15 1r3hA1 LEU 1109 HA -0.09 -0.07 0.40 -0.75 4.35 3.84 1r3hA1 LEU 1109 HB2 0.02 0.09 -0.38 -0.04 1.64 1.33 1r3hA1 LEU 1109 HB3 0.02 0.02 -0.03 -0.04 1.64 1.61 1r3hA1 LEU 1109 HG -0.03 -0.09 0.15 -0.04 1.64 1.64 1r3hA1 LEU 1109 HD13 -0.14 0.06 0.04 -0.04 0.93 0.85 1r3hA1 LEU 1109 HD23 -0.00 0.04 0.10 -0.04 0.89 0.99 1r3hA1 CYS 1110 H 0.01 0.13 0.23 -0.55 8.50 8.33 1r3hA1 CYS 1110 HA 0.11 0.21 0.82 -0.75 4.58 4.97 1r3hA1 CYS 1110 HB2 0.07 0.13 -0.06 -0.04 2.97 3.07 1r3hA1 CYS 1110 HB3 0.07 -0.74 0.19 -0.04 2.97 2.45 1r3hA1 LEU 1111 H 0.18 0.05 -0.06 -0.55 8.37 8.00 1r3hA1 LEU 1111 HA 0.04 0.13 0.25 -0.75 4.35 4.01 1r3hA1 LEU 1111 HB2 0.13 0.08 -0.38 -0.04 1.64 1.43 1r3hA1 LEU 1111 HB3 0.19 -0.07 -0.05 -0.04 1.64 1.67 1r3hA1 LEU 1111 HG -0.15 0.08 -0.03 -0.04 1.64 1.50 1r3hA1 LEU 1111 HD13 0.01 0.01 0.17 -0.04 0.93 1.08 1r3hA1 LEU 1111 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1r3hA1 TRP 1112 H 0.15 0.66 0.09 -0.55 7.97 8.32 1r3hA1 TRP 1112 HA 0.16 0.08 0.91 -0.75 4.62 5.02 1r3hA1 TRP 1112 HB2 0.05 -0.16 0.02 -0.04 3.23 3.10 1r3hA1 TRP 1112 HB3 -0.00 0.27 0.14 -0.04 3.23 3.60 1r3hA1 TRP 1112 HD1 0.04 0.05 -0.13 -0.04 7.22 7.15 1r3hA1 TRP 1112 HE1 0.10 -0.01 -0.06 -0.04 10.20 10.19 1r3hA1 TRP 1112 HE3 0.13 -0.01 -0.05 -0.04 7.59 7.61 1r3hA1 TRP 1112 HZ2 0.03 0.00 0.03 -0.04 7.44 7.46 1r3hA1 TRP 1112 HZ3 0.07 -0.04 0.02 -0.04 7.13 7.13 1r3hA1 TRP 1112 HH2 -0.09 -0.02 -0.02 -0.04 7.19 7.02 1r3hA1 TYR 1113 H -0.98 0.35 0.32 -0.55 8.29 7.44 1r3hA1 TYR 1113 HA -0.31 0.19 0.90 -0.75 4.56 4.58 1r3hA1 TYR 1113 HB2 -0.44 -0.01 -0.18 -0.04 3.06 2.39 1r3hA1 TYR 1113 HB3 -0.26 -0.04 -0.08 -0.04 2.98 2.57 1r3hA1 TYR 1113 HD2 -0.12 0.15 -0.04 -0.04 7.15 7.10 1r3hA1 TYR 1113 HE2 0.00 -0.04 -0.17 -0.04 6.85 6.60 1r3hA1 ASN 1114 H -0.13 0.17 0.05 -0.55 8.53 8.08 1r3hA1 ASN 1114 HA -0.02 0.34 0.67 -0.75 4.76 5.00 1r3hA1 ASN 1114 HB2 -0.11 0.12 -0.04 -0.04 2.88 2.81 1r3hA1 ASN 1114 HB3 0.08 -0.01 0.03 -0.04 2.79 2.85 1r3hA1 ASN 1114 HD21 -0.04 -0.03 -0.15 -0.04 7.03 6.77 1r3hA1 ASN 1114 HD22 0.05 -0.01 -0.29 -0.04 7.74 7.44 1r3hA1 GLN 1115 H 0.08 0.51 0.35 -0.55 8.47 8.86 1r3hA1 GLN 1115 HA -0.01 0.15 0.83 -0.75 4.36 4.58 1r3hA1 GLN 1115 HB2 0.03 -0.00 -0.01 -0.04 2.15 2.13 1r3hA1 GLN 1115 HB3 0.01 0.04 0.16 -0.04 2.02 2.19 1r3hA1 GLN 1115 HG2 0.01 0.04 -0.05 -0.04 2.40 2.35 1r3hA1 GLN 1115 HG3 0.00 -0.22 -0.53 -0.04 2.39 1.60 1r3hA1 GLN 1115 HE21 0.05 0.01 -0.05 -0.04 6.97 6.94 1r3hA1 GLN 1115 HE22 0.04 0.01 -0.04 -0.04 7.69 7.66 1r3hA1 LEU 1116 H -0.03 0.29 0.25 -0.55 8.37 8.32 1r3hA1 LEU 1116 HA 0.06 0.36 1.12 -0.75 4.35 5.12 1r3hA1 LEU 1116 HB2 -0.16 0.03 0.04 -0.04 1.64 1.51 1r3hA1 LEU 1116 HB3 -0.07 -0.01 -0.05 -0.04 1.64 1.47 1r3hA1 LEU 1116 HG -0.17 -0.01 -0.03 -0.04 1.64 1.39 1r3hA1 LEU 1116 HD13 -0.89 -0.01 -0.27 -0.04 0.93 -0.28 1r3hA1 LEU 1116 HD23 -0.46 0.00 -0.09 -0.04 0.89 0.30 1r3hA1 ALA 1117 H 0.09 0.35 0.30 -0.55 8.40 8.59 1r3hA1 ALA 1117 HA 0.08 0.34 0.94 -0.75 4.34 4.95 1r3hA1 ALA 1117 HB3 0.07 -0.03 -0.10 -0.04 1.41 1.30 1r3hA1 TYR 1118 H 0.18 0.61 0.27 -0.55 8.29 8.80 1r3hA1 TYR 1118 HA 0.05 0.18 1.15 -0.75 4.56 5.19 1r3hA1 TYR 1118 HB2 0.11 -0.01 0.05 -0.04 3.06 3.16 1r3hA1 TYR 1118 HB3 0.10 0.06 0.20 -0.04 2.98 3.29 1r3hA1 TYR 1118 HD2 -0.12 -0.02 -0.05 -0.04 7.15 6.91 1r3hA1 TYR 1118 HE2 -0.18 -0.03 -0.16 -0.04 6.85 6.43 1r3hA1 ASP 1119 H -0.24 1.06 0.48 -0.55 8.40 9.15 1r3hA1 ASP 1119 HA -0.19 -0.05 0.43 -0.75 4.63 4.06 1r3hA1 ASP 1119 HB2 -0.55 0.15 -0.19 -0.04 2.71 2.07 1r3hA1 ASP 1119 HB3 -0.18 0.03 0.29 -0.04 2.70 2.80 1r3hA1 SER 1120 H -0.03 0.00 -0.44 -0.55 8.46 7.45 1r3hA1 SER 1120 HA 0.02 -0.03 0.15 -0.75 4.49 3.87 1r3hA1 SER 1120 HB2 -0.01 -0.08 -0.27 -0.04 3.95 3.55 1r3hA1 SER 1120 HB3 -0.02 0.26 0.38 -0.04 3.93 4.51 1r3hA1 GLU 1121 H 0.04 0.00 -0.19 -0.55 8.60 7.91 1r3hA1 GLU 1121 HA 0.03 0.12 0.73 -0.75 4.29 4.41 1r3hA1 GLU 1121 HB2 0.06 0.01 -0.07 -0.04 2.09 2.04 1r3hA1 GLU 1121 HB3 0.02 0.02 0.06 -0.04 1.99 2.06 1r3hA1 GLU 1121 HG2 -0.01 0.07 -0.70 -0.04 2.34 1.65 1r3hA1 GLU 1121 HG3 0.02 0.55 -0.03 -0.04 2.34 2.84 1r3hA1 ASP 1122 H 0.03 0.14 0.11 -0.55 8.40 8.14 1r3hA1 ASP 1122 HA 0.04 0.09 0.50 -0.75 4.63 4.51 1r3hA1 ASP 1122 HB2 0.03 -0.02 0.17 -0.04 2.71 2.84 1r3hA1 ASP 1122 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 1r3hA1 LEU 1123 H 0.03 0.59 0.50 -0.55 8.37 8.94 1r3hA1 LEU 1123 HA 0.03 0.16 0.86 -0.75 4.35 4.65 1r3hA1 LEU 1123 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 1r3hA1 LEU 1123 HB3 -0.04 0.07 0.02 -0.04 1.64 1.65 1r3hA1 LEU 1123 HG 0.15 -0.13 0.03 -0.04 1.64 1.65 1r3hA1 LEU 1123 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 1r3hA1 LEU 1123 HD23 0.19 0.03 -0.05 -0.04 0.89 1.01 1r3hA1 PRO 1124 HA -0.03 -0.03 0.55 -0.51 4.44 4.43 1r3hA1 PRO 1124 HB2 -0.05 0.00 0.02 -0.04 2.28 2.22 1r3hA1 PRO 1124 HB3 -0.03 0.02 0.14 -0.04 2.02 2.11 1r3hA1 PRO 1124 HG2 -0.09 0.04 0.16 -0.04 2.03 2.10 1r3hA1 PRO 1124 HG3 -0.05 0.05 0.11 -0.04 2.03 2.10 1r3hA1 PRO 1124 HD2 -0.03 0.10 0.28 -0.04 3.68 3.99 1r3hA1 PRO 1124 HD3 -0.01 0.17 0.20 -0.04 3.65 3.98 1r3hA1 THR 1125 H -0.03 -0.00 0.28 -0.55 8.28 7.98 1r3hA1 THR 1125 HA -0.08 0.26 1.00 -0.75 4.39 4.82 1r3hA1 THR 1125 HB -0.04 0.02 0.09 -0.04 4.32 4.35 1r3hA1 THR 1125 HG23 -0.07 0.04 0.02 -0.04 1.22 1.17 1r3hA1 LEU 1126 H -0.03 -0.09 0.15 -0.55 8.37 7.85 1r3hA1 LEU 1126 HA -0.01 -0.10 0.43 -0.75 4.35 3.92 1r3hA1 LEU 1126 HB2 -0.02 0.15 0.11 -0.04 1.64 1.84 1r3hA1 LEU 1126 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.64 1r3hA1 LEU 1126 HG -0.03 0.03 -0.05 -0.04 1.64 1.55 1r3hA1 LEU 1126 HD13 -0.03 -0.04 0.02 -0.04 0.93 0.84 1r3hA1 LEU 1126 HD23 -0.06 -0.05 -0.40 -0.04 0.89 0.35 1r3hA1 SER 1127 H 0.00 -0.33 0.23 -0.55 8.46 7.82 1r3hA1 SER 1127 HA 0.02 0.08 0.52 -0.75 4.49 4.37 1r3hA1 SER 1127 HB2 0.05 0.22 -0.39 -0.04 3.95 3.79 1r3hA1 SER 1127 HB3 0.06 0.06 -0.14 -0.04 3.93 3.88 1r3hA1 GLU 1128 H -0.00 -0.27 0.24 -0.55 8.60 8.02 1r3hA1 GLU 1128 HA -0.01 0.02 0.35 -0.75 4.29 3.89 1r3hA1 GLU 1128 HB2 -0.00 -0.00 -0.11 -0.04 2.09 1.94 1r3hA1 GLU 1128 HB3 -0.00 0.28 0.50 -0.04 1.99 2.73 1r3hA1 GLU 1128 HG2 -0.02 -0.18 0.27 -0.04 2.34 2.37 1r3hA1 GLU 1128 HG3 -0.01 0.06 0.09 -0.04 2.34 2.44 1r3hA1 ASN 1129 H -0.04 0.07 0.19 -0.55 8.53 8.21 1r3hA1 ASN 1129 HA -0.11 0.25 0.82 -0.75 4.76 4.96 1r3hA1 ASN 1129 HB2 -0.04 -0.02 -0.13 -0.04 2.88 2.65 1r3hA1 ASN 1129 HB3 -0.05 0.01 0.11 -0.04 2.79 2.81 1r3hA1 ASN 1129 HD21 0.03 0.00 -0.05 -0.04 7.03 6.97 1r3hA1 ASN 1129 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.64 1r3hA1 PRO 1130 HA -0.12 0.16 0.48 -0.51 4.44 4.44 1r3hA1 PRO 1130 HB2 -0.03 0.01 0.04 -0.04 2.28 2.26 1r3hA1 PRO 1130 HB3 -0.03 0.08 0.16 -0.04 2.02 2.18 1r3hA1 PRO 1130 HG2 -0.02 0.05 0.09 -0.04 2.03 2.10 1r3hA1 PRO 1130 HG3 -0.03 0.08 0.08 -0.04 2.03 2.12 1r3hA1 PRO 1130 HD2 -0.03 -0.00 0.25 -0.04 3.68 3.85 1r3hA1 PRO 1130 HD3 -0.04 0.14 0.23 -0.04 3.65 3.94 1r3hA1 SER 1131 H -0.04 -0.05 -0.64 -0.55 8.46 7.18 1r3hA1 SER 1131 HA 0.00 -0.06 0.40 -0.75 4.49 4.08 1r3hA1 SER 1131 HB2 0.06 0.04 0.10 -0.04 3.95 4.11 1r3hA1 SER 1131 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 1r3hA1 SER 1132 H 0.01 0.10 0.33 -0.55 8.46 8.35 1r3hA1 SER 1132 HA 0.06 -0.05 0.04 -0.75 4.49 3.78 1r3hA1 SER 1132 HB2 0.03 -0.32 0.09 -0.04 3.95 3.71 1r3hA1 SER 1132 HB3 0.01 0.20 0.18 -0.04 3.93 4.27 1r3hA1 CYS 1133 H 0.06 0.13 0.12 -0.55 8.50 8.25 1r3hA1 CYS 1133 HA 0.01 0.22 0.56 -0.75 4.58 4.62 1r3hA1 CYS 1133 HB2 0.03 -0.17 0.17 -0.04 2.97 2.96 1r3hA1 CYS 1133 HB3 0.04 0.23 0.07 -0.04 2.97 3.27 1r3hA1 THR 1134 H -0.01 0.25 0.10 -0.55 8.28 8.08 1r3hA1 THR 1134 HA 0.02 0.18 0.32 -0.75 4.39 4.16 1r3hA1 THR 1134 HB 0.01 0.05 0.11 -0.04 4.32 4.46 1r3hA1 THR 1134 HG23 -0.04 0.02 0.08 -0.04 1.22 1.24 1r3hA1 GLN 1158 HA -0.07 -0.05 0.10 -0.75 4.36 3.59 1r3hA1 GLN 1158 HB2 -0.01 0.01 0.05 -0.04 2.15 2.15 1r3hA1 GLN 1158 HB3 -0.02 0.01 0.13 -0.04 2.02 2.09 1r3hA1 GLN 1158 HG2 -0.05 0.00 0.02 -0.04 2.40 2.33 1r3hA1 GLN 1158 HG3 -0.06 -0.02 0.03 -0.04 2.39 2.30 1r3hA1 GLN 1158 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 1r3hA1 GLN 1158 HE22 -0.04 -0.01 -0.00 -0.04 7.69 7.60 1r3hA1 HIS 1159 H -0.09 0.21 -0.00 -0.55 8.41 7.98 1r3hA1 HIS 1159 HA -0.11 0.12 0.68 -0.75 4.63 4.57 1r3hA1 HIS 1159 HB2 -0.12 0.10 -0.17 -0.04 3.26 3.03 1r3hA1 HIS 1159 HB3 -0.17 -0.13 0.14 -0.04 3.20 3.00 1r3hA1 HIS 1159 HD2 -0.06 0.11 0.01 -0.04 6.97 6.99 1r3hA1 HIS 1159 HE1 -0.10 0.05 0.01 -0.04 7.75 7.66 1r3hA1 LEU 1160 H -0.21 0.30 0.07 -0.55 8.37 7.99 1r3hA1 LEU 1160 HA -0.12 0.07 0.36 -0.75 4.35 3.91 1r3hA1 LEU 1160 HB2 -0.13 0.04 0.05 -0.04 1.64 1.56 1r3hA1 LEU 1160 HB3 -0.15 0.08 0.09 -0.04 1.64 1.62 1r3hA1 LEU 1160 HG -0.02 0.01 -0.51 -0.04 1.64 1.08 1r3hA1 LEU 1160 HD13 -0.08 -0.02 -0.00 -0.04 0.93 0.78 1r3hA1 LEU 1160 HD23 -0.16 0.02 -0.06 -0.04 0.89 0.65 1r3hA1 GLU 1161 H -0.27 0.13 -0.46 -0.55 8.60 7.45 1r3hA1 GLU 1161 HA -1.46 0.09 0.49 -0.75 4.29 2.66 1r3hA1 GLU 1161 HB2 -1.50 0.05 0.07 -0.04 2.09 0.68 1r3hA1 GLU 1161 HB3 -0.21 0.03 0.02 -0.04 1.99 1.79 1r3hA1 GLU 1161 HG2 -0.58 -0.04 0.04 -0.04 2.34 1.72 1r3hA1 GLU 1161 HG3 -1.81 -0.02 0.14 -0.04 2.34 0.60 1r3hA1 GLY 1162 H -0.14 0.33 -0.62 -0.55 8.43 7.45 1r3hA1 GLY 1162 HA2 -0.07 0.13 0.91 -0.51 4.01 4.47 1r3hA1 GLY 1162 HA3 -0.04 0.12 0.80 -0.51 4.01 4.37 1r3hA1 HIS 1163 H 0.04 0.22 -0.21 -0.55 8.41 7.92 1r3hA1 HIS 1163 HA 0.01 0.24 0.89 -0.75 4.63 5.01 1r3hA1 HIS 1163 HB2 -0.01 0.04 0.02 -0.04 3.26 3.27 1r3hA1 HIS 1163 HB3 0.03 -0.07 0.13 -0.04 3.20 3.26 1r3hA1 HIS 1163 HD2 -0.00 -0.04 0.00 -0.04 6.97 6.88 1r3hA1 HIS 1163 HE1 -0.02 0.05 0.02 -0.04 7.75 7.75 1r3hA1 CYS 1164 H 0.06 0.15 -0.31 -0.55 8.50 7.86 1r3hA1 CYS 1164 HA 0.23 0.11 0.36 -0.75 4.58 4.52 1r3hA1 CYS 1164 HB2 0.10 0.10 0.05 -0.04 2.97 3.18 1r3hA1 CYS 1164 HB3 0.20 -0.12 0.05 -0.04 2.97 3.07 1r3hA1 SER 1165 H 0.13 0.17 -0.10 -0.55 8.46 8.12 1r3hA1 SER 1165 HA 0.15 0.06 0.32 -0.75 4.49 4.27 1r3hA1 SER 1165 HB2 0.09 0.09 -0.10 -0.04 3.95 3.98 1r3hA1 SER 1165 HB3 0.12 -0.03 0.04 -0.04 3.93 4.03 1r3hA1 ASP 1166 H 0.06 0.04 -0.65 -0.55 8.40 7.30 1r3hA1 ASP 1166 HA 0.01 0.10 0.38 -0.75 4.63 4.37 1r3hA1 ASP 1166 HB2 -0.16 0.03 0.07 -0.04 2.71 2.61 1r3hA1 ASP 1166 HB3 -0.14 0.03 0.04 -0.04 2.70 2.59 1r3hA1 VAL 1167 H 0.09 1.01 0.16 -0.55 8.24 8.95 1r3hA1 VAL 1167 HA 0.10 -0.01 0.38 -0.75 4.13 3.84 1r3hA1 VAL 1167 HB 0.20 0.22 0.17 -0.04 2.12 2.67 1r3hA1 VAL 1167 HG13 0.21 -0.02 -0.19 -0.04 0.97 0.94 1r3hA1 VAL 1167 HG23 0.20 -0.03 0.05 -0.04 0.95 1.13 1r3hA1 LEU 1168 H 0.17 0.53 -0.46 -0.55 8.37 8.06 1r3hA1 LEU 1168 HA 0.29 -0.00 0.42 -0.75 4.35 4.31 1r3hA1 LEU 1168 HB2 0.22 0.10 0.00 -0.04 1.64 1.92 1r3hA1 LEU 1168 HB3 0.17 0.13 0.05 -0.04 1.64 1.96 1r3hA1 LEU 1168 HG 0.20 0.02 -0.24 -0.04 1.64 1.57 1r3hA1 LEU 1168 HD13 0.22 -0.01 -0.10 -0.04 0.93 1.00 1r3hA1 LEU 1168 HD23 0.20 -0.02 -0.34 -0.04 0.89 0.69 1r3hA1 GLN 1169 H 0.12 0.55 -0.07 -0.55 8.47 8.52 1r3hA1 GLN 1169 HA 0.11 0.03 0.44 -0.75 4.36 4.18 1r3hA1 GLN 1169 HB2 0.09 -0.01 0.13 -0.04 2.15 2.32 1r3hA1 GLN 1169 HB3 0.06 0.07 0.13 -0.04 2.02 2.24 1r3hA1 GLN 1169 HG2 0.05 -0.01 0.15 -0.04 2.40 2.55 1r3hA1 GLN 1169 HG3 0.07 -0.01 0.09 -0.04 2.39 2.49 1r3hA1 GLN 1169 HE21 0.02 -0.01 0.01 -0.04 6.97 6.94 1r3hA1 GLN 1169 HE22 0.03 0.01 0.02 -0.04 7.69 7.72 1r3hA1 LYS 1170 H 0.13 0.21 -0.81 -0.55 8.42 7.41 1r3hA1 LYS 1170 HA 0.05 0.16 0.79 -0.75 4.32 4.57 1r3hA1 LYS 1170 HB2 -0.05 0.01 0.00 -0.04 1.87 1.80 1r3hA1 LYS 1170 HB3 0.09 0.15 0.16 -0.04 1.79 2.15 1r3hA1 LYS 1170 HG2 -0.21 -0.03 -0.18 -0.04 1.46 1.00 1r3hA1 LYS 1170 HG3 -0.07 -0.03 -0.11 -0.04 1.46 1.20 1r3hA1 LYS 1170 HD2 -0.28 0.05 -0.01 -0.04 1.69 1.40 1r3hA1 LYS 1170 HD3 -0.31 0.03 -0.03 -0.04 1.68 1.34 1r3hA1 LYS 1170 HE2 -1.16 0.03 -0.15 -0.04 2.99 1.67 1r3hA1 LYS 1170 HE3 -1.50 0.02 -0.14 -0.04 2.99 1.33 1r3hA1 TYR 1171 H 0.31 0.56 0.10 -0.55 8.29 8.71 1r3hA1 TYR 1171 HA 0.34 -0.02 0.41 -0.75 4.56 4.54 1r3hA1 TYR 1171 HB2 0.13 0.17 0.26 -0.04 3.06 3.58 1r3hA1 TYR 1171 HB3 0.08 0.03 -0.02 -0.04 2.98 3.02 1r3hA1 TYR 1171 HD2 -0.06 -0.01 0.02 -0.04 7.15 7.05 1r3hA1 TYR 1171 HE2 -0.73 -0.01 -0.05 -0.04 6.85 6.02 1r3hA1 LEU 1172 H 0.21 0.47 -0.17 -0.55 8.37 8.34 1r3hA1 LEU 1172 HA 0.10 0.03 0.27 -0.75 4.35 4.00 1r3hA1 LEU 1172 HB2 0.07 0.05 -0.05 -0.04 1.64 1.67 1r3hA1 LEU 1172 HB3 -0.01 0.03 -0.03 -0.04 1.64 1.59 1r3hA1 LEU 1172 HG 0.04 0.11 0.03 -0.04 1.64 1.77 1r3hA1 LEU 1172 HD13 -0.17 -0.01 -0.08 -0.04 0.93 0.63 1r3hA1 LEU 1172 HD23 -0.24 -0.01 -0.06 -0.04 0.89 0.54 1r3hA1 GLU 1173 H 0.16 0.27 -0.82 -0.55 8.60 7.66 1r3hA1 GLU 1173 HA 0.08 0.11 0.60 -0.75 4.29 4.34 1r3hA1 GLU 1173 HB2 0.08 0.13 0.09 -0.04 2.09 2.35 1r3hA1 GLU 1173 HB3 0.06 -0.05 -0.02 -0.04 1.99 1.94 1r3hA1 GLU 1173 HG2 0.05 -0.01 0.05 -0.04 2.34 2.39 1r3hA1 GLU 1173 HG3 0.05 0.08 0.03 -0.04 2.34 2.45 1r3hA1 LYS 1174 H 0.22 0.33 -0.12 -0.55 8.42 8.30 1r3hA1 LYS 1174 HA 0.13 0.16 0.74 -0.75 4.32 4.59 1r3hA1 LYS 1174 HB2 0.33 0.08 0.14 -0.04 1.87 2.39 1r3hA1 LYS 1174 HB3 0.26 -0.27 0.15 -0.04 1.79 1.89 1r3hA1 LYS 1174 HG2 0.40 0.26 -0.02 -0.04 1.46 2.07 1r3hA1 LYS 1174 HG3 0.64 -0.13 -0.07 -0.04 1.46 1.86 1r3hA1 LYS 1174 HD2 0.09 0.00 -0.08 -0.04 1.69 1.66 1r3hA1 LYS 1174 HD3 0.10 0.04 -0.31 -0.04 1.68 1.47 1r3hA1 LYS 1174 HE2 -0.17 -0.04 -0.10 -0.04 2.99 2.64 1r3hA1 LYS 1174 HE3 -0.19 -0.14 -0.07 -0.04 2.99 2.55 1r3hA1 GLY 1175 H 0.22 0.43 -0.07 -0.55 8.43 8.47 1r3hA1 GLY 1175 HA2 0.31 0.26 0.74 -0.51 4.01 4.81 1r3hA1 GLY 1175 HA3 0.52 -0.01 0.32 -0.51 4.01 4.33 1r3hA1 LYS 1176 H 0.13 0.27 -0.25 -0.55 8.42 8.02 1r3hA1 LYS 1176 HA 0.08 -0.01 0.43 -0.75 4.32 4.07 1r3hA1 LYS 1176 HB2 0.06 0.03 0.06 -0.04 1.87 1.98 1r3hA1 LYS 1176 HB3 0.07 0.16 0.19 -0.04 1.79 2.17 1r3hA1 LYS 1176 HG2 0.08 0.06 -0.03 -0.04 1.46 1.54 1r3hA1 LYS 1176 HG3 0.09 -0.10 -0.06 -0.04 1.46 1.35 1r3hA1 LYS 1176 HD2 0.05 0.00 -0.02 -0.04 1.69 1.69 1r3hA1 LYS 1176 HD3 0.05 -0.00 0.02 -0.04 1.68 1.71 1r3hA1 LYS 1176 HE2 0.06 0.04 -0.02 -0.04 2.99 3.02 1r3hA1 LYS 1176 HE3 0.06 -0.03 -0.08 -0.04 2.99 2.91 1r3hA1 GLU 1177 H 0.11 -0.05 -0.66 -0.55 8.60 7.45 1r3hA1 GLU 1177 HA 0.02 0.25 0.57 -0.75 4.29 4.37 1r3hA1 GLU 1177 HB2 0.07 -0.04 -0.02 -0.04 2.09 2.05 1r3hA1 GLU 1177 HB3 0.00 0.01 -0.12 -0.04 1.99 1.84 1r3hA1 GLU 1177 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 1r3hA1 GLU 1177 HG3 0.00 0.05 0.02 -0.04 2.34 2.38 1r3hA1 ARG 1178 H -0.05 0.01 -0.14 -0.55 8.46 7.72 1r3hA1 ARG 1178 HA -0.31 0.22 0.72 -0.75 4.34 4.21 1r3hA1 ARG 1178 HB2 -0.92 -0.03 0.01 -0.04 1.90 0.93 1r3hA1 ARG 1178 HB3 -0.85 0.04 0.02 -0.04 1.80 0.97 1r3hA1 ARG 1178 HG2 -0.31 -0.09 -0.12 -0.04 1.67 1.11 1r3hA1 ARG 1178 HG3 -1.06 -0.05 -0.01 -0.04 1.67 0.51 1r3hA1 ARG 1178 HD2 -0.51 0.00 -0.04 -0.04 3.22 2.63 1r3hA1 ARG 1178 HD3 -1.83 -0.03 0.00 -0.04 3.22 1.31 1r3hA1 LEU 1179 H -0.02 0.31 0.07 -0.55 8.37 8.19 1r3hA1 LEU 1179 HA 0.05 0.03 0.40 -0.75 4.35 4.08 1r3hA1 LEU 1179 HB2 0.08 0.02 0.12 -0.04 1.64 1.83 1r3hA1 LEU 1179 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.60 1r3hA1 LEU 1179 HG 0.29 0.04 0.09 -0.04 1.64 2.02 1r3hA1 LEU 1179 HD13 0.13 -0.03 -0.21 -0.04 0.93 0.78 1r3hA1 LEU 1179 HD23 0.11 0.00 0.01 -0.04 0.89 0.97 1r3hA1 LEU 1180 H 0.04 0.08 -0.09 -0.55 8.37 7.85 1r3hA1 LEU 1180 HA 0.10 0.04 0.48 -0.75 4.35 4.22 1r3hA1 LEU 1180 HB2 0.05 0.20 0.26 -0.04 1.64 2.11 1r3hA1 LEU 1180 HB3 0.07 -0.01 0.16 -0.04 1.64 1.81 1r3hA1 LEU 1180 HG 0.04 0.01 0.01 -0.04 1.64 1.65 1r3hA1 LEU 1180 HD13 -0.03 -0.03 0.03 -0.04 0.93 0.85 1r3hA1 LEU 1180 HD23 0.05 -0.01 0.04 -0.04 0.89 0.93 1r3hA1 ARG 1181 H 0.16 0.68 -0.09 -0.55 8.46 8.66 1r3hA1 ARG 1181 HA 0.08 0.02 0.63 -0.75 4.34 4.31 1r3hA1 ARG 1181 HB2 -0.01 0.14 -0.65 -0.04 1.90 1.35 1r3hA1 ARG 1181 HB3 -0.02 0.12 -0.06 -0.04 1.80 1.80 1r3hA1 ARG 1181 HG2 -0.04 -0.05 -0.01 -0.04 1.67 1.52 1r3hA1 ARG 1181 HG3 0.05 -0.09 -0.25 -0.04 1.67 1.34 1r3hA1 ARG 1181 HD2 0.04 -0.08 0.04 -0.04 3.22 3.18 1r3hA1 ARG 1181 HD3 0.02 0.13 0.09 -0.04 3.22 3.42 1r3hA1 SER 1182 H 0.11 0.17 0.05 -0.55 8.46 8.25 1r3hA1 SER 1182 HA 0.24 0.25 0.96 -0.75 4.49 5.19 1r3hA1 SER 1182 HB2 0.10 0.01 0.13 -0.04 3.95 4.15 1r3hA1 SER 1182 HB3 0.11 -0.06 -0.08 -0.04 3.93 3.85 1r3hA1 ASP 1183 H 0.32 0.42 0.22 -0.55 8.40 8.80 1r3hA1 ASP 1183 HA 0.12 0.15 0.70 -0.75 4.63 4.84 1r3hA1 ASP 1183 HB2 0.23 -0.05 0.19 -0.04 2.71 3.04 1r3hA1 ASP 1183 HB3 0.12 0.13 0.01 -0.04 2.70 2.91 1r3hA1 PRO 1184 HA 0.10 -0.04 0.31 -0.51 4.44 4.31 1r3hA1 PRO 1184 HB2 0.06 0.08 -0.08 -0.04 2.28 2.30 1r3hA1 PRO 1184 HB3 0.09 0.16 -0.13 -0.04 2.02 2.10 1r3hA1 PRO 1184 HG2 0.06 -0.03 -0.00 -0.04 2.03 2.01 1r3hA1 PRO 1184 HG3 0.06 0.06 0.08 -0.04 2.03 2.19 1r3hA1 PRO 1184 HD2 0.07 0.02 0.25 -0.04 3.68 3.97 1r3hA1 PRO 1184 HD3 0.10 0.38 0.34 -0.04 3.65 4.43 1r3hA1 PRO 1185 HA 0.14 0.34 0.73 -0.51 4.44 5.13 1r3hA1 PRO 1185 HB2 -0.06 -0.04 -0.17 -0.04 2.28 1.97 1r3hA1 PRO 1185 HB3 -0.22 -0.00 -0.09 -0.04 2.02 1.67 1r3hA1 PRO 1185 HG2 -0.11 -0.03 -0.11 -0.04 2.03 1.74 1r3hA1 PRO 1185 HG3 -0.33 0.06 -0.09 -0.04 2.03 1.63 1r3hA1 PRO 1185 HD2 0.01 0.11 0.11 -0.04 3.68 3.87 1r3hA1 PRO 1185 HD3 0.00 0.04 0.09 -0.04 3.65 3.74 1r3hA1 LYS 1186 H 0.14 0.64 0.29 -0.55 8.42 8.93 1r3hA1 LYS 1186 HA 0.08 0.16 0.87 -0.75 4.32 4.67 1r3hA1 LYS 1186 HB2 0.13 -0.05 0.07 -0.04 1.87 1.97 1r3hA1 LYS 1186 HB3 0.07 0.03 0.06 -0.04 1.79 1.91 1r3hA1 LYS 1186 HG2 0.11 0.14 0.02 -0.04 1.46 1.68 1r3hA1 LYS 1186 HG3 0.09 -0.08 -0.06 -0.04 1.46 1.36 1r3hA1 LYS 1186 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.60 1r3hA1 LYS 1186 HD3 0.05 0.05 -0.15 -0.04 1.68 1.59 1r3hA1 LYS 1186 HE2 0.06 -0.02 -0.06 -0.04 2.99 2.93 1r3hA1 LYS 1186 HE3 0.03 -0.06 -0.05 -0.04 2.99 2.87 1r3hA1 ALA 1187 H 0.08 0.17 0.10 -0.55 8.40 8.21 1r3hA1 ALA 1187 HA 0.15 0.28 0.91 -0.75 4.34 4.94 1r3hA1 ALA 1187 HB3 0.04 -0.05 0.06 -0.04 1.41 1.42 1r3hA1 HIS 1188 H 0.00 0.26 0.24 -0.55 8.41 8.36 1r3hA1 HIS 1188 HA 0.11 0.01 0.56 -0.75 4.63 4.56 1r3hA1 HIS 1188 HB2 0.06 0.07 0.05 -0.04 3.26 3.40 1r3hA1 HIS 1188 HB3 0.05 0.13 -0.17 -0.04 3.20 3.17 1r3hA1 HIS 1188 HD2 0.09 0.08 -0.26 -0.04 6.97 6.83 1r3hA1 HIS 1188 HE1 -0.73 -0.01 -0.06 -0.04 7.75 6.90 1r3hA1 VAL 1189 H 0.25 0.08 0.08 -0.55 8.24 8.09 1r3hA1 VAL 1189 HA 0.34 0.34 0.91 -0.75 4.13 4.96 1r3hA1 VAL 1189 HB 0.49 0.02 -0.04 -0.04 2.12 2.55 1r3hA1 VAL 1189 HG13 0.49 -0.03 -0.09 -0.04 0.97 1.30 1r3hA1 VAL 1189 HG23 0.23 -0.04 0.03 -0.04 0.95 1.13 1r3hA1 THR 1190 H 0.35 0.26 0.31 -0.55 8.28 8.66 1r3hA1 THR 1190 HA 0.30 0.11 0.75 -0.75 4.39 4.79 1r3hA1 THR 1190 HB 0.31 0.00 0.03 -0.04 4.32 4.62 1r3hA1 THR 1190 HG23 0.30 -0.01 -0.21 -0.04 1.22 1.25 1r3hA1 ARG 1191 H 0.27 0.19 0.18 -0.55 8.46 8.55 1r3hA1 ARG 1191 HA 0.08 0.18 0.90 -0.75 4.34 4.75 1r3hA1 ARG 1191 HB2 0.16 0.03 0.09 -0.04 1.90 2.14 1r3hA1 ARG 1191 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.72 1r3hA1 ARG 1191 HG2 0.16 -0.09 -0.24 -0.04 1.67 1.46 1r3hA1 ARG 1191 HG3 0.76 0.06 -0.01 -0.04 1.67 2.44 1r3hA1 ARG 1191 HD2 -0.66 -0.02 -0.08 -0.04 3.22 2.42 1r3hA1 ARG 1191 HD3 -2.34 0.05 -0.05 -0.04 3.22 0.84 1r3hA1 HIS 1192 H 0.07 0.07 0.10 -0.55 8.41 8.11 1r3hA1 HIS 1192 HA -0.01 0.22 0.75 -0.75 4.63 4.84 1r3hA1 HIS 1192 HB2 -0.04 0.08 0.12 -0.04 3.26 3.38 1r3hA1 HIS 1192 HB3 -0.03 -0.03 0.18 -0.04 3.20 3.28 1r3hA1 HIS 1192 HD2 -0.02 -0.04 -0.02 -0.04 6.97 6.86 1r3hA1 HIS 1192 HE1 0.02 -0.04 -0.07 -0.04 7.75 7.62 1r3hA1 PRO 1193 HA -0.05 -0.08 0.41 -0.51 4.44 4.21 1r3hA1 PRO 1193 HB2 -0.04 0.10 -0.04 -0.04 2.28 2.27 1r3hA1 PRO 1193 HB3 -0.05 -0.02 0.04 -0.04 2.02 1.94 1r3hA1 PRO 1193 HG2 -0.04 0.07 0.05 -0.04 2.03 2.07 1r3hA1 PRO 1193 HG3 -0.02 0.03 0.01 -0.04 2.03 2.02 1r3hA1 PRO 1193 HD2 -0.05 0.24 -0.15 -0.04 3.68 3.68 1r3hA1 PRO 1193 HD3 -0.03 0.00 -0.04 -0.04 3.65 3.54 1r3hA1 ARG 1194 H -0.04 0.35 0.25 -0.55 8.46 8.47 1r3hA1 ARG 1194 HA -0.01 0.15 0.62 -0.75 4.34 4.35 1r3hA1 ARG 1194 HB2 -0.03 -0.14 0.12 -0.04 1.90 1.81 1r3hA1 ARG 1194 HB3 -0.01 -0.05 0.16 -0.04 1.80 1.86 1r3hA1 ARG 1194 HG2 0.01 0.21 0.13 -0.04 1.67 1.97 1r3hA1 ARG 1194 HG3 -0.03 0.22 0.37 -0.04 1.67 2.19 1r3hA1 ARG 1194 HD2 -0.01 -0.07 0.03 -0.04 3.22 3.13 1r3hA1 ARG 1194 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 1r3hA1 PRO 1195 HA -0.02 0.11 0.38 -0.51 4.44 4.40 1r3hA1 PRO 1195 HB2 -0.01 -0.09 0.16 -0.04 2.28 2.30 1r3hA1 PRO 1195 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1r3hA1 PRO 1195 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 1r3hA1 PRO 1195 HG3 -0.01 0.07 0.11 -0.04 2.03 2.17 1r3hA1 PRO 1195 HD2 -0.01 0.08 0.22 -0.04 3.68 3.94 1r3hA1 PRO 1195 HD3 -0.01 0.20 0.23 -0.04 3.65 4.03 1r3hA1 GLU 1196 H -0.02 0.11 -0.02 -0.55 8.60 8.12 1r3hA1 GLU 1196 HA -0.02 0.05 0.31 -0.75 4.29 3.87 1r3hA1 GLU 1196 HB2 -0.03 -0.01 -0.09 -0.04 2.09 1.92 1r3hA1 GLU 1196 HB3 -0.02 0.03 0.08 -0.04 1.99 2.05 1r3hA1 GLU 1196 HG2 -0.02 0.03 0.08 -0.04 2.34 2.38 1r3hA1 GLU 1196 HG3 -0.02 -0.09 0.01 -0.04 2.34 2.20 1r3hA1 GLY 1197 H -0.03 0.15 -0.51 -0.55 8.43 7.49 1r3hA1 GLY 1197 HA2 -0.03 0.09 0.30 -0.51 4.01 3.85 1r3hA1 GLY 1197 HA3 -0.03 0.16 0.89 -0.51 4.01 4.52 1r3hA1 ASP 1198 H -0.04 -0.01 0.00 -0.55 8.40 7.81 1r3hA1 ASP 1198 HA -0.08 0.04 1.03 -0.75 4.63 4.86 1r3hA1 ASP 1198 HB2 -0.05 -0.09 0.01 -0.04 2.71 2.54 1r3hA1 ASP 1198 HB3 -0.08 0.11 -0.18 -0.04 2.70 2.52 1r3hA1 VAL 1199 H -0.14 0.50 0.37 -0.55 8.24 8.42 1r3hA1 VAL 1199 HA -0.07 0.16 0.91 -0.75 4.13 4.38 1r3hA1 VAL 1199 HB -0.21 0.00 -0.04 -0.04 2.12 1.83 1r3hA1 VAL 1199 HG13 -0.10 0.02 -0.21 -0.04 0.97 0.64 1r3hA1 VAL 1199 HG23 -0.12 -0.02 -0.02 -0.04 0.95 0.75 1r3hA1 THR 1200 H -0.05 0.18 0.05 -0.55 8.28 7.91 1r3hA1 THR 1200 HA -0.17 0.30 1.26 -0.75 4.39 5.02 1r3hA1 THR 1200 HB -0.10 0.02 -0.04 -0.04 4.32 4.16 1r3hA1 THR 1200 HG23 -0.03 0.02 -0.01 -0.04 1.22 1.15 1r3hA1 LEU 1201 H -0.32 0.41 0.29 -0.55 8.37 8.20 1r3hA1 LEU 1201 HA -0.06 0.26 0.93 -0.75 4.35 4.73 1r3hA1 LEU 1201 HB2 -0.77 -0.01 0.13 -0.04 1.64 0.95 1r3hA1 LEU 1201 HB3 -0.06 -0.00 -0.01 -0.04 1.64 1.53 1r3hA1 LEU 1201 HG -0.35 -0.12 -0.15 -0.04 1.64 0.98 1r3hA1 LEU 1201 HD13 -0.55 0.00 -0.02 -0.04 0.93 0.32 1r3hA1 LEU 1201 HD23 -0.35 0.01 -0.07 -0.04 0.89 0.44 1r3hA1 ARG 1202 H 0.17 0.38 0.34 -0.55 8.46 8.80 1r3hA1 ARG 1202 HA 0.24 0.43 1.16 -0.75 4.34 5.41 1r3hA1 ARG 1202 HB2 -0.14 -0.02 -0.17 -0.04 1.90 1.53 1r3hA1 ARG 1202 HB3 0.10 -0.01 0.10 -0.04 1.80 1.95 1r3hA1 ARG 1202 HG2 -0.53 0.02 -0.36 -0.04 1.67 0.76 1r3hA1 ARG 1202 HG3 -0.11 0.04 -0.19 -0.04 1.67 1.38 1r3hA1 ARG 1202 HD2 -0.14 -0.01 -0.12 -0.04 3.22 2.91 1r3hA1 ARG 1202 HD3 -2.06 -0.02 -0.16 -0.04 3.22 0.94 1r3hA1 CYS 1203 H 0.50 0.52 0.31 -0.55 8.50 9.29 1r3hA1 CYS 1203 HA 0.26 0.07 0.77 -0.75 4.58 4.92 1r3hA1 CYS 1203 HB2 0.09 -0.00 0.04 -0.04 2.97 3.05 1r3hA1 CYS 1203 HB3 0.06 -0.06 0.07 -0.04 2.97 3.00 1r3hA1 TRP 1204 H 0.19 0.23 0.20 -0.55 7.97 8.04 1r3hA1 TRP 1204 HA 0.12 0.32 1.14 -0.75 4.62 5.44 1r3hA1 TRP 1204 HB2 -0.91 0.12 0.20 -0.04 3.23 2.60 1r3hA1 TRP 1204 HB3 -0.10 -0.03 0.06 -0.04 3.23 3.11 1r3hA1 TRP 1204 HD1 -0.10 0.16 -0.10 -0.04 7.22 7.14 1r3hA1 TRP 1204 HE1 -0.17 -0.02 -0.13 -0.04 10.20 9.83 1r3hA1 TRP 1204 HE3 0.19 -0.02 -0.02 -0.04 7.59 7.71 1r3hA1 TRP 1204 HZ2 -0.43 -0.01 -0.10 -0.04 7.44 6.87 1r3hA1 TRP 1204 HZ3 0.22 -0.02 -0.07 -0.04 7.13 7.23 1r3hA1 TRP 1204 HH2 -0.03 -0.01 -0.08 -0.04 7.19 7.03 1r3hA1 ALA 1205 H 0.30 0.44 0.23 -0.55 8.40 8.81 1r3hA1 ALA 1205 HA 0.11 0.12 0.71 -0.75 4.34 4.53 1r3hA1 ALA 1205 HB3 -0.14 -0.00 -0.14 -0.04 1.41 1.09 1r3hA1 LEU 1206 H 0.24 0.42 0.17 -0.55 8.37 8.67 1r3hA1 LEU 1206 HA 0.38 0.35 1.19 -0.75 4.35 5.52 1r3hA1 LEU 1206 HB2 0.20 0.04 0.07 -0.04 1.64 1.90 1r3hA1 LEU 1206 HB3 0.19 -0.03 0.16 -0.04 1.64 1.92 1r3hA1 LEU 1206 HG 0.38 -0.06 -0.15 -0.04 1.64 1.77 1r3hA1 LEU 1206 HD13 0.29 0.01 -0.03 -0.04 0.93 1.16 1r3hA1 LEU 1206 HD23 0.42 0.02 -0.06 -0.04 0.89 1.23 1r3hA1 GLY 1207 H 0.11 0.28 0.25 -0.55 8.43 8.53 1r3hA1 GLY 1207 HA2 0.02 -0.07 0.39 -0.51 4.01 3.84 1r3hA1 GLY 1207 HA3 0.09 0.11 0.36 -0.51 4.01 4.06 1r3hA1 PHE 1208 H 0.52 0.04 -0.62 -0.55 8.34 7.73 1r3hA1 PHE 1208 HA -0.04 0.29 0.03 -0.75 4.62 4.15 1r3hA1 PHE 1208 HB2 -0.59 0.11 -0.14 -0.04 3.15 2.49 1r3hA1 PHE 1208 HB3 -0.21 -0.08 -0.26 -0.04 3.06 2.47 1r3hA1 PHE 1208 HD2 -0.05 0.12 -0.44 -0.04 7.28 6.87 1r3hA1 PHE 1208 HE2 -0.01 0.19 -0.31 -0.04 7.38 7.21 1r3hA1 PHE 1208 HZ 0.02 0.13 -0.23 -0.04 7.32 7.20 1r3hA1 TYR 1209 H 0.18 0.70 0.30 -0.55 8.29 8.92 1r3hA1 TYR 1209 HA 0.21 -0.00 0.61 -0.75 4.56 4.63 1r3hA1 TYR 1209 HB2 0.01 0.05 -0.09 -0.04 3.06 2.98 1r3hA1 TYR 1209 HB3 0.06 -0.10 0.16 -0.04 2.98 3.06 1r3hA1 TYR 1209 HD2 0.10 0.22 0.09 -0.04 7.15 7.52 1r3hA1 TYR 1209 HE2 0.09 0.23 0.06 -0.04 6.85 7.19 1r3hA1 PRO 1210 HA -0.67 0.13 0.40 -0.51 4.44 3.80 1r3hA1 PRO 1210 HB2 -0.26 -0.08 0.11 -0.04 2.28 2.01 1r3hA1 PRO 1210 HB3 -0.63 0.07 0.16 -0.04 2.02 1.58 1r3hA1 PRO 1210 HG2 -0.07 -0.04 0.09 -0.04 2.03 1.96 1r3hA1 PRO 1210 HG3 -0.14 0.07 0.11 -0.04 2.03 2.02 1r3hA1 PRO 1210 HD2 0.06 0.05 0.60 -0.04 3.68 4.35 1r3hA1 PRO 1210 HD3 -0.10 0.22 0.07 -0.04 3.65 3.80 1r3hA1 ALA 1211 H -0.39 0.12 0.10 -0.55 8.40 7.69 1r3hA1 ALA 1211 HA -0.41 0.14 0.26 -0.75 4.34 3.58 1r3hA1 ALA 1211 HB3 -0.97 0.01 0.09 -0.04 1.41 0.49 1r3hA1 ASP 1212 H -0.03 0.04 -0.58 -0.55 8.40 7.28 1r3hA1 ASP 1212 HA -0.05 0.14 0.91 -0.75 4.63 4.87 1r3hA1 ASP 1212 HB2 -0.07 -0.03 0.07 -0.04 2.71 2.64 1r3hA1 ASP 1212 HB3 -0.06 0.02 -0.05 -0.04 2.70 2.57 1r3hA1 ILE 1213 H -0.05 0.32 0.20 -0.55 8.25 8.17 1r3hA1 ILE 1213 HA -0.01 0.23 0.62 -0.75 4.18 4.26 1r3hA1 ILE 1213 HB -0.27 0.12 -0.19 -0.04 1.89 1.51 1r3hA1 ILE 1213 HG12 -0.21 -0.09 -0.27 -0.04 1.49 0.89 1r3hA1 ILE 1213 HG13 -0.15 0.14 -0.05 -0.04 1.21 1.12 1r3hA1 ILE 1213 HG23 -0.25 0.00 -0.19 -0.04 0.93 0.45 1r3hA1 ILE 1213 HD13 -0.57 -0.01 -0.19 -0.04 0.88 0.07 1r3hA1 THR 1214 H -0.06 0.40 0.16 -0.55 8.28 8.22 1r3hA1 THR 1214 HA -0.06 0.23 1.08 -0.75 4.39 4.88 1r3hA1 THR 1214 HB -0.03 -0.05 0.16 -0.04 4.32 4.36 1r3hA1 THR 1214 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.07 1r3hA1 LEU 1215 H -0.08 0.21 -0.02 -0.55 8.37 7.94 1r3hA1 LEU 1215 HA -0.07 0.34 0.75 -0.75 4.35 4.62 1r3hA1 LEU 1215 HB2 -0.09 -0.01 0.03 -0.04 1.64 1.53 1r3hA1 LEU 1215 HB3 -0.03 -0.01 -0.10 -0.04 1.64 1.46 1r3hA1 LEU 1215 HG -0.14 -0.06 -0.16 -0.04 1.64 1.24 1r3hA1 LEU 1215 HD13 -0.05 -0.02 -0.30 -0.04 0.93 0.52 1r3hA1 LEU 1215 HD23 -0.10 0.08 -0.09 -0.04 0.89 0.74 1r3hA1 THR 1216 H -0.08 0.46 0.36 -0.55 8.28 8.48 1r3hA1 THR 1216 HA 0.04 0.22 0.93 -0.75 4.39 4.82 1r3hA1 THR 1216 HB -0.05 0.02 -0.02 -0.04 4.32 4.23 1r3hA1 THR 1216 HG23 -0.01 0.02 -0.32 -0.04 1.22 0.86 1r3hA1 TRP 1217 H 0.18 0.26 0.20 -0.55 7.97 8.07 1r3hA1 TRP 1217 HA -0.02 0.28 1.07 -0.75 4.62 5.20 1r3hA1 TRP 1217 HB2 0.02 0.01 0.08 -0.04 3.23 3.30 1r3hA1 TRP 1217 HB3 0.03 0.05 -0.02 -0.04 3.23 3.25 1r3hA1 TRP 1217 HD1 0.06 -0.05 -0.27 -0.04 7.22 6.92 1r3hA1 TRP 1217 HE1 0.07 -0.05 -0.08 -0.04 10.20 10.11 1r3hA1 TRP 1217 HE3 0.11 0.08 0.06 -0.04 7.59 7.79 1r3hA1 TRP 1217 HZ2 0.09 -0.07 -0.27 -0.04 7.44 7.15 1r3hA1 TRP 1217 HZ3 0.20 -0.11 -0.69 -0.04 7.13 6.50 1r3hA1 TRP 1217 HH2 0.09 0.01 -0.17 -0.04 7.19 7.08 1r3hA1 GLN 1218 H 0.24 0.50 0.31 -0.55 8.47 8.97 1r3hA1 GLN 1218 HA 0.01 0.18 1.07 -0.75 4.36 4.87 1r3hA1 GLN 1218 HB2 -0.10 -0.07 -0.08 -0.04 2.15 1.86 1r3hA1 GLN 1218 HB3 -0.07 -0.12 -0.17 -0.04 2.02 1.62 1r3hA1 GLN 1218 HG2 -0.12 0.02 -0.39 -0.04 2.40 1.87 1r3hA1 GLN 1218 HG3 -0.30 -0.07 -0.53 -0.04 2.39 1.46 1r3hA1 GLN 1218 HE21 -0.26 0.02 -0.14 -0.04 6.97 6.55 1r3hA1 GLN 1218 HE22 -0.54 -0.02 -0.20 -0.04 7.69 6.89 1r3hA1 LYS 1219 H -0.07 0.22 -0.02 -0.55 8.42 8.00 1r3hA1 LYS 1219 HA -0.14 0.36 0.62 -0.75 4.32 4.41 1r3hA1 LYS 1219 HB2 -0.71 0.14 -0.08 -0.04 1.87 1.18 1r3hA1 LYS 1219 HB3 -0.26 -0.01 -0.02 -0.04 1.79 1.46 1r3hA1 LYS 1219 HG2 -0.17 -0.02 -0.08 -0.04 1.46 1.14 1r3hA1 LYS 1219 HG3 -0.39 -0.01 -0.12 -0.04 1.46 0.90 1r3hA1 LYS 1219 HD2 -0.82 0.02 -0.05 -0.04 1.69 0.80 1r3hA1 LYS 1219 HD3 -0.23 -0.01 -0.04 -0.04 1.68 1.36 1r3hA1 LYS 1219 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1r3hA1 LYS 1219 HE3 0.05 -0.05 -0.04 -0.04 2.99 2.91 1r3hA1 ASP 1220 H 0.00 0.21 0.14 -0.55 8.40 8.21 1r3hA1 ASP 1220 HA 0.02 0.05 0.34 -0.75 4.63 4.29 1r3hA1 ASP 1220 HB2 -0.03 0.16 -0.27 -0.04 2.71 2.53 1r3hA1 ASP 1220 HB3 -0.01 -0.00 0.39 -0.04 2.70 3.03 1r3hA1 GLY 1221 H 0.01 0.06 -0.03 -0.55 8.43 7.91 1r3hA1 GLY 1221 HA2 0.01 0.01 0.26 -0.51 4.01 3.79 1r3hA1 GLY 1221 HA3 0.01 0.16 0.47 -0.51 4.01 4.14 1r3hA1 GLU 1222 H -0.03 0.21 -1.02 -0.55 8.60 7.21 1r3hA1 GLU 1222 HA -0.03 0.11 0.63 -0.75 4.29 4.25 1r3hA1 GLU 1222 HB2 -0.03 0.09 -0.01 -0.04 2.09 2.10 1r3hA1 GLU 1222 HB3 -0.05 0.01 -0.08 -0.04 1.99 1.83 1r3hA1 GLU 1222 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 1r3hA1 GLU 1222 HG3 -0.03 -0.00 -0.02 -0.04 2.34 2.25 1r3hA1 GLU 1223 H -0.03 0.17 0.14 -0.55 8.60 8.33 1r3hA1 GLU 1223 HA -0.03 0.13 0.62 -0.75 4.29 4.26 1r3hA1 GLU 1223 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 1r3hA1 GLU 1223 HB3 -0.02 0.06 -0.04 -0.04 1.99 1.95 1r3hA1 GLU 1223 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.24 1r3hA1 GLU 1223 HG3 -0.07 -0.01 -0.13 -0.04 2.34 2.09 1r3hA1 LEU 1224 H 0.02 0.52 0.26 -0.55 8.37 8.62 1r3hA1 LEU 1224 HA -0.03 0.02 0.33 -0.75 4.35 3.92 1r3hA1 LEU 1224 HB2 0.05 0.04 0.16 -0.04 1.64 1.86 1r3hA1 LEU 1224 HB3 -0.01 0.05 -0.05 -0.04 1.64 1.58 1r3hA1 LEU 1224 HG -0.00 0.02 -0.19 -0.04 1.64 1.43 1r3hA1 LEU 1224 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.75 1r3hA1 LEU 1224 HD23 -0.10 -0.01 -0.26 -0.04 0.89 0.48 1r3hA1 THR 1225 H -0.02 0.29 0.24 -0.55 8.28 8.24 1r3hA1 THR 1225 HA -0.01 0.10 0.22 -0.75 4.39 3.94 1r3hA1 THR 1225 HB -0.02 -0.01 0.11 -0.04 4.32 4.36 1r3hA1 THR 1225 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19 1r3hA1 VAL 1228 HA -0.06 0.12 0.47 -0.75 4.13 3.91 1r3hA1 VAL 1228 HB -0.01 0.03 0.25 -0.04 2.12 2.35 1r3hA1 VAL 1228 HG13 -0.11 -0.03 0.25 -0.04 0.97 1.03 1r3hA1 VAL 1228 HG23 0.05 -0.02 -0.02 -0.04 0.95 0.91 1r3hA1 GLU 1229 H -0.03 0.75 0.39 -0.55 8.60 9.16 1r3hA1 GLU 1229 HA -0.29 0.15 0.80 -0.75 4.29 4.20 1r3hA1 GLU 1229 HB2 0.16 -0.02 0.03 -0.04 2.09 2.21 1r3hA1 GLU 1229 HB3 -0.03 -0.01 0.11 -0.04 1.99 2.02 1r3hA1 GLU 1229 HG2 -0.02 0.00 -0.05 -0.04 2.34 2.23 1r3hA1 GLU 1229 HG3 0.00 0.22 -0.04 -0.04 2.34 2.49 1r3hA1 PHE 1230 H -0.17 0.27 0.24 -0.55 8.34 8.13 1r3hA1 PHE 1230 HA -0.94 0.08 0.37 -0.75 4.62 3.38 1r3hA1 PHE 1230 HB2 -0.38 0.08 0.38 -0.04 3.15 3.19 1r3hA1 PHE 1230 HB3 -0.15 0.20 0.27 -0.04 3.06 3.34 1r3hA1 PHE 1230 HD2 -0.19 0.01 -0.45 -0.04 7.28 6.61 1r3hA1 PHE 1230 HE2 -0.10 -0.03 -0.08 -0.04 7.38 7.13 1r3hA1 PHE 1230 HZ -0.08 -0.03 -0.06 -0.04 7.32 7.11 1r3hA1 VAL 1231 H -0.74 0.36 0.30 -0.55 8.24 7.61 1r3hA1 VAL 1231 HA -0.33 0.13 0.95 -0.75 4.13 4.13 1r3hA1 VAL 1231 HB -0.36 0.16 0.01 -0.04 2.12 1.89 1r3hA1 VAL 1231 HG13 -0.50 -0.01 -0.12 -0.04 0.97 0.30 1r3hA1 VAL 1231 HG23 -1.32 0.01 0.07 -0.04 0.95 -0.33 1r3hA1 GLU 1232 H -0.22 0.08 0.13 -0.55 8.60 8.05 1r3hA1 GLU 1232 HA -0.34 0.04 0.52 -0.75 4.29 3.75 1r3hA1 GLU 1232 HB2 -0.10 0.03 0.00 -0.04 2.09 1.98 1r3hA1 GLU 1232 HB3 -0.13 0.02 0.14 -0.04 1.99 1.98 1r3hA1 GLU 1232 HG2 -0.11 -0.06 0.13 -0.04 2.34 2.26 1r3hA1 GLU 1232 HG3 -0.07 0.01 0.05 -0.04 2.34 2.30 1r3hA1 THR 1233 H -0.16 0.05 0.22 -0.55 8.28 7.84 1r3hA1 THR 1233 HA -0.02 0.23 0.71 -0.75 4.39 4.55 1r3hA1 THR 1233 HB 0.07 0.05 0.18 -0.04 4.32 4.58 1r3hA1 THR 1233 HG23 -0.07 0.01 0.15 -0.04 1.22 1.27 1r3hA1 ARG 1234 H 0.11 0.25 0.23 -0.55 8.46 8.51 1r3hA1 ARG 1234 HA 0.09 0.21 0.95 -0.75 4.34 4.84 1r3hA1 ARG 1234 HB2 0.08 0.09 -0.08 -0.04 1.90 1.94 1r3hA1 ARG 1234 HB3 0.04 0.00 -0.06 -0.04 1.80 1.75 1r3hA1 ARG 1234 HG2 0.01 0.07 -0.14 -0.04 1.67 1.57 1r3hA1 ARG 1234 HG3 0.06 -0.04 -0.02 -0.04 1.67 1.62 1r3hA1 ARG 1234 HD2 0.17 -0.10 -0.14 -0.04 3.22 3.11 1r3hA1 ARG 1234 HD3 0.12 0.07 -0.12 -0.04 3.22 3.25 1r3hA1 PRO 1235 HA -0.24 0.16 0.58 -0.51 4.44 4.44 1r3hA1 PRO 1235 HB2 -0.08 -0.04 -0.07 -0.04 2.28 2.04 1r3hA1 PRO 1235 HB3 -0.06 0.05 0.07 -0.04 2.02 2.04 1r3hA1 PRO 1235 HG2 0.01 0.04 0.05 -0.04 2.03 2.08 1r3hA1 PRO 1235 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1r3hA1 PRO 1235 HD2 0.05 0.10 0.19 -0.04 3.68 3.98 1r3hA1 PRO 1235 HD3 0.09 0.16 0.18 -0.04 3.65 4.04 1r3hA1 ALA 1236 H -0.25 0.42 0.16 -0.55 8.40 8.18 1r3hA1 ALA 1236 HA -0.01 0.18 0.65 -0.75 4.34 4.41 1r3hA1 ALA 1236 HB3 -0.07 -0.02 -0.04 -0.04 1.41 1.23 1r3hA1 GLY 1237 H -0.17 -0.01 0.07 -0.55 8.43 7.78 1r3hA1 GLY 1237 HA2 -0.07 0.05 0.20 -0.51 4.01 3.67 1r3hA1 GLY 1237 HA3 -0.05 0.28 0.87 -0.51 4.01 4.60 1r3hA1 ASP 1238 H -0.14 -0.08 0.12 -0.55 8.40 7.75 1r3hA1 ASP 1238 HA -0.09 0.28 0.98 -0.75 4.63 5.05 1r3hA1 ASP 1238 HB2 -0.10 0.05 0.08 -0.04 2.71 2.70 1r3hA1 ASP 1238 HB3 -0.07 0.06 -0.05 -0.04 2.70 2.60 1r3hA1 GLY 1239 H -0.24 -0.12 0.14 -0.55 8.43 7.66 1r3hA1 GLY 1239 HA2 -0.26 0.03 0.37 -0.51 4.01 3.64 1r3hA1 GLY 1239 HA3 -0.29 0.19 0.66 -0.51 4.01 4.07 1r3hA1 THR 1240 H -0.22 -0.06 0.06 -0.55 8.28 7.51 1r3hA1 THR 1240 HA -0.18 0.38 0.35 -0.75 4.39 4.18 1r3hA1 THR 1240 HB -0.13 -0.12 0.03 -0.04 4.32 4.06 1r3hA1 THR 1240 HG23 -0.08 0.07 0.05 -0.04 1.22 1.22 1r3hA1 PHE 1241 H -0.46 0.25 0.11 -0.55 8.34 7.69 1r3hA1 PHE 1241 HA -0.23 0.14 0.89 -0.75 4.62 4.67 1r3hA1 PHE 1241 HB2 -1.70 0.08 -0.06 -0.04 3.15 1.43 1r3hA1 PHE 1241 HB3 -0.46 0.01 0.11 -0.04 3.06 2.68 1r3hA1 PHE 1241 HD2 -0.21 0.14 -0.21 -0.04 7.28 6.96 1r3hA1 PHE 1241 HE2 0.01 -0.03 -0.01 -0.04 7.38 7.31 1r3hA1 PHE 1241 HZ 0.01 -0.00 0.03 -0.04 7.32 7.32 1r3hA1 GLN 1242 H 0.16 0.34 0.35 -0.55 8.47 8.78 1r3hA1 GLN 1242 HA 0.45 0.43 0.92 -0.75 4.36 5.40 1r3hA1 GLN 1242 HB2 0.21 -0.00 -0.03 -0.04 2.15 2.29 1r3hA1 GLN 1242 HB3 0.37 -0.07 0.16 -0.04 2.02 2.44 1r3hA1 GLN 1242 HG2 0.20 0.03 -0.06 -0.04 2.40 2.52 1r3hA1 GLN 1242 HG3 0.10 -0.07 -0.49 -0.04 2.39 1.89 1r3hA1 GLN 1242 HE21 0.11 0.03 -0.02 -0.04 6.97 7.04 1r3hA1 GLN 1242 HE22 0.08 -0.09 -0.05 -0.04 7.69 7.58 1r3hA1 LYS 1243 H 0.29 0.22 0.27 -0.55 8.42 8.64 1r3hA1 LYS 1243 HA -0.12 0.08 0.34 -0.75 4.32 3.86 1r3hA1 LYS 1243 HB2 0.07 0.31 0.37 -0.04 1.87 2.57 1r3hA1 LYS 1243 HB3 -0.01 -0.08 -0.14 -0.04 1.79 1.51 1r3hA1 LYS 1243 HG2 -0.27 -0.08 0.06 -0.04 1.46 1.13 1r3hA1 LYS 1243 HG3 -0.31 0.34 0.08 -0.04 1.46 1.53 1r3hA1 LYS 1243 HD2 -0.17 -0.04 0.04 -0.04 1.69 1.49 1r3hA1 LYS 1243 HD3 -0.16 -0.09 -0.06 -0.04 1.68 1.33 1r3hA1 LYS 1243 HE2 -0.28 -0.04 0.02 -0.04 2.99 2.64 1r3hA1 LYS 1243 HE3 -0.36 -0.01 -0.01 -0.04 2.99 2.57 1r3hA1 TRP 1244 H -0.57 0.26 0.24 -0.55 7.97 7.35 1r3hA1 TRP 1244 HA -0.30 0.28 0.67 -0.75 4.62 4.52 1r3hA1 TRP 1244 HB2 -0.75 0.05 -0.00 -0.04 3.23 2.48 1r3hA1 TRP 1244 HB3 -1.56 0.01 0.02 -0.04 3.23 1.67 1r3hA1 TRP 1244 HD1 -1.06 -0.02 -0.22 -0.04 7.22 5.88 1r3hA1 TRP 1244 HE1 -0.15 0.01 -0.10 -0.04 10.20 9.92 1r3hA1 TRP 1244 HE3 -0.15 0.07 -0.68 -0.04 7.59 6.80 1r3hA1 TRP 1244 HZ2 -0.03 0.01 -0.11 -0.04 7.44 7.26 1r3hA1 TRP 1244 HZ3 -0.05 -0.03 -0.32 -0.04 7.13 6.69 1r3hA1 TRP 1244 HH2 -0.03 0.00 -0.12 -0.04 7.19 7.00 1r3hA1 ALA 1245 H 0.22 0.34 0.29 -0.55 8.40 8.71 1r3hA1 ALA 1245 HA 0.25 0.30 1.04 -0.75 4.34 5.17 1r3hA1 ALA 1245 HB3 0.33 -0.00 -0.02 -0.04 1.41 1.67 1r3hA1 ALA 1246 H 0.22 0.77 0.32 -0.55 8.40 9.17 1r3hA1 ALA 1246 HA 0.03 0.38 1.11 -0.75 4.34 5.10 1r3hA1 ALA 1246 HB3 0.26 -0.03 -0.20 -0.04 1.41 1.39 1r3hA1 VAL 1247 H -0.29 0.50 0.33 -0.55 8.24 8.23 1r3hA1 VAL 1247 HA -0.14 0.17 0.79 -0.75 4.13 4.19 1r3hA1 VAL 1247 HB -0.18 0.05 0.01 -0.04 2.12 1.96 1r3hA1 VAL 1247 HG13 -0.21 0.04 -0.15 -0.04 0.97 0.61 1r3hA1 VAL 1247 HG23 -0.70 -0.01 -0.05 -0.04 0.95 0.14 1r3hA1 VAL 1248 H -0.11 0.23 0.13 -0.55 8.24 7.94 1r3hA1 VAL 1248 HA -0.15 0.20 1.05 -0.75 4.13 4.47 1r3hA1 VAL 1248 HB -0.08 0.02 -0.05 -0.04 2.12 1.97 1r3hA1 VAL 1248 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.76 1r3hA1 VAL 1248 HG23 -0.06 0.00 0.12 -0.04 0.95 0.97 1r3hA1 VAL 1249 H -0.25 0.54 0.32 -0.55 8.24 8.31 1r3hA1 VAL 1249 HA -0.22 0.19 0.68 -0.75 4.13 4.02 1r3hA1 VAL 1249 HB -0.45 -0.10 -0.01 -0.04 2.12 1.52 1r3hA1 VAL 1249 HG13 -0.73 -0.04 -0.12 -0.04 0.97 0.04 1r3hA1 VAL 1249 HG23 -0.69 0.01 -0.11 -0.04 0.95 0.12 1r3hA1 PRO 1250 HA -0.10 0.11 0.73 -0.51 4.44 4.67 1r3hA1 PRO 1250 HB2 -0.06 -0.05 0.09 -0.04 2.28 2.22 1r3hA1 PRO 1250 HB3 -0.05 0.08 0.05 -0.04 2.02 2.07 1r3hA1 PRO 1250 HG2 -0.02 0.03 0.11 -0.04 2.03 2.11 1r3hA1 PRO 1250 HG3 -0.04 0.08 0.07 -0.04 2.03 2.10 1r3hA1 PRO 1250 HD2 -0.13 0.13 0.22 -0.04 3.68 3.87 1r3hA1 PRO 1250 HD3 -0.08 0.22 0.27 -0.04 3.65 4.02 1r3hA1 LEU 1251 H -0.11 0.26 0.32 -0.55 8.37 8.30 1r3hA1 LEU 1251 HA -0.16 -0.10 0.26 -0.75 4.35 3.60 1r3hA1 LEU 1251 HB2 -0.11 -0.09 0.07 -0.04 1.64 1.47 1r3hA1 LEU 1251 HB3 -0.07 0.24 0.21 -0.04 1.64 1.98 1r3hA1 LEU 1251 HG -0.08 -0.02 -0.20 -0.04 1.64 1.31 1r3hA1 LEU 1251 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.77 1r3hA1 LEU 1251 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 1r3hA1 GLY 1252 H -0.13 -0.01 0.17 -0.55 8.43 7.92 1r3hA1 GLY 1252 HA2 -0.04 0.00 0.40 -0.51 4.01 3.86 1r3hA1 GLY 1252 HA3 -0.04 0.15 0.48 -0.51 4.01 4.09 1r3hA1 LYS 1253 H -0.09 0.78 0.16 -0.55 8.42 8.72 1r3hA1 LYS 1253 HA 0.02 0.13 0.97 -0.75 4.32 4.69 1r3hA1 LYS 1253 HB2 0.12 0.01 0.27 -0.04 1.87 2.23 1r3hA1 LYS 1253 HB3 0.08 0.01 0.13 -0.04 1.79 1.97 1r3hA1 LYS 1253 HG2 -0.02 0.15 0.10 -0.04 1.46 1.65 1r3hA1 LYS 1253 HG3 0.03 0.01 0.04 -0.04 1.46 1.51 1r3hA1 LYS 1253 HD2 0.01 0.02 -0.07 -0.04 1.69 1.60 1r3hA1 LYS 1253 HD3 0.01 0.07 -0.34 -0.04 1.68 1.38 1r3hA1 LYS 1253 HE2 -0.03 -0.22 -0.16 -0.04 2.99 2.53 1r3hA1 LYS 1253 HE3 -0.02 0.06 -0.12 -0.04 2.99 2.86 1r3hA1 VAL 1254 H -0.08 0.18 -0.09 -0.55 8.24 7.70 1r3hA1 VAL 1254 HA -0.51 0.24 0.83 -0.75 4.13 3.94 1r3hA1 VAL 1254 HB -0.34 0.03 -0.08 -0.04 2.12 1.69 1r3hA1 VAL 1254 HG13 -0.53 0.02 0.02 -0.04 0.97 0.44 1r3hA1 VAL 1254 HG23 -0.38 -0.03 -0.31 -0.04 0.95 0.19 1r3hA1 GLN 1255 H 0.05 0.03 0.10 -0.55 8.47 8.10 1r3hA1 GLN 1255 HA 0.18 0.28 0.79 -0.75 4.36 4.86 1r3hA1 GLN 1255 HB2 0.09 -0.05 0.11 -0.04 2.15 2.26 1r3hA1 GLN 1255 HB3 0.13 0.05 -0.00 -0.04 2.02 2.15 1r3hA1 GLN 1255 HG2 0.25 -0.01 -0.01 -0.04 2.40 2.58 1r3hA1 GLN 1255 HG3 0.17 0.01 0.03 -0.04 2.39 2.57 1r3hA1 GLN 1255 HE21 0.20 0.04 0.08 -0.04 6.97 7.24 1r3hA1 GLN 1255 HE22 0.16 -0.03 0.06 -0.04 7.69 7.83 1r3hA1 SER 1256 H 0.24 -0.02 -0.18 -0.55 8.46 7.95 1r3hA1 SER 1256 HA 0.14 0.17 0.58 -0.75 4.49 4.63 1r3hA1 SER 1256 HB2 0.07 0.01 0.05 -0.04 3.95 4.04 1r3hA1 SER 1256 HB3 0.12 0.00 0.01 -0.04 3.93 4.01 1r3hA1 TYR 1257 H 0.44 0.07 -0.55 -0.55 8.29 7.71 1r3hA1 TYR 1257 HA 0.23 0.27 0.74 -0.75 4.56 5.05 1r3hA1 TYR 1257 HB2 0.16 0.03 -0.03 -0.04 3.06 3.18 1r3hA1 TYR 1257 HB3 0.39 0.03 -0.02 -0.04 2.98 3.34 1r3hA1 TYR 1257 HD2 -0.13 -0.21 -0.16 -0.04 7.15 6.61 1r3hA1 TYR 1257 HE2 -0.09 -0.02 -0.04 -0.04 6.85 6.66 1r3hA1 THR 1258 H 0.41 0.27 0.11 -0.55 8.28 8.52 1r3hA1 THR 1258 HA 0.05 0.17 0.63 -0.75 4.39 4.49 1r3hA1 THR 1258 HB 0.07 0.02 -0.21 -0.04 4.32 4.15 1r3hA1 THR 1258 HG23 0.15 0.01 -0.32 -0.04 1.22 1.01 1r3hA1 CYS 1259 H -0.40 0.34 0.09 -0.55 8.50 7.98 1r3hA1 CYS 1259 HA -0.72 0.34 1.24 -0.75 4.58 4.69 1r3hA1 CYS 1259 HB2 -2.16 0.01 -0.00 -0.04 2.97 0.78 1r3hA1 CYS 1259 HB3 -0.96 -0.05 0.10 -0.04 2.97 2.03 1r3hA1 HIS 1260 H -0.16 0.47 0.30 -0.55 8.41 8.48 1r3hA1 HIS 1260 HA -0.12 0.58 1.09 -0.75 4.63 5.42 1r3hA1 HIS 1260 HB2 -0.09 -0.05 0.09 -0.04 3.26 3.18 1r3hA1 HIS 1260 HB3 -0.07 0.00 0.00 -0.04 3.20 3.09 1r3hA1 HIS 1260 HD2 -0.04 0.02 -0.10 -0.04 6.97 6.80 1r3hA1 HIS 1260 HE1 -0.03 -0.05 -0.20 -0.04 7.75 7.43 1r3hA1 VAL 1261 H -0.04 0.47 0.37 -0.55 8.24 8.49 1r3hA1 VAL 1261 HA -0.06 0.16 0.82 -0.75 4.13 4.29 1r3hA1 VAL 1261 HB -0.05 -0.04 0.13 -0.04 2.12 2.12 1r3hA1 VAL 1261 HG13 -0.09 -0.00 -0.23 -0.04 0.97 0.61 1r3hA1 VAL 1261 HG23 -0.07 0.01 -0.26 -0.04 0.95 0.59 1r3hA1 ASP 1262 H -0.05 0.23 0.05 -0.55 8.40 8.09 1r3hA1 ASP 1262 HA -0.01 0.17 0.93 -0.75 4.63 4.96 1r3hA1 ASP 1262 HB2 -0.02 -0.02 0.08 -0.04 2.71 2.71 1r3hA1 ASP 1262 HB3 -0.02 0.07 -0.00 -0.04 2.70 2.71 1r3hA1 HIS 1263 H 0.04 0.32 0.13 -0.55 8.41 8.36 1r3hA1 HIS 1263 HA -0.06 0.21 0.74 -0.75 4.63 4.77 1r3hA1 HIS 1263 HB2 -0.12 0.04 -0.16 -0.04 3.26 2.98 1r3hA1 HIS 1263 HB3 -0.04 -0.03 -0.05 -0.04 3.20 3.05 1r3hA1 HIS 1263 HD2 -0.02 0.48 0.21 -0.04 6.97 7.59 1r3hA1 HIS 1263 HE1 0.09 0.44 -0.08 -0.04 7.75 8.15 1r3hA1 GLU 1264 H -0.93 0.26 0.12 -0.55 8.60 7.51 1r3hA1 GLU 1264 HA -0.15 0.09 0.38 -0.75 4.29 3.86 1r3hA1 GLU 1264 HB2 -0.15 0.02 0.10 -0.04 2.09 2.02 1r3hA1 GLU 1264 HB3 -0.33 -0.03 0.14 -0.04 1.99 1.73 1r3hA1 GLU 1264 HG2 -0.44 0.03 0.08 -0.04 2.34 1.96 1r3hA1 GLU 1264 HG3 -0.16 0.10 -0.40 -0.04 2.34 1.84 1r3hA1 GLY 1265 H 0.03 -0.01 -0.45 -0.55 8.43 7.46 1r3hA1 GLY 1265 HA2 0.10 0.13 0.36 -0.51 4.01 4.09 1r3hA1 GLY 1265 HA3 0.31 0.03 -0.05 -0.51 4.01 3.78 1r3hA1 LEU 1266 H 0.08 0.32 -0.35 -0.55 8.37 7.87 1r3hA1 LEU 1266 HA 0.05 0.19 0.75 -0.75 4.35 4.59 1r3hA1 LEU 1266 HB2 0.03 -0.03 -0.01 -0.04 1.64 1.59 1r3hA1 LEU 1266 HB3 0.02 0.07 -0.05 -0.04 1.64 1.64 1r3hA1 LEU 1266 HG 0.12 -0.13 -0.12 -0.04 1.64 1.47 1r3hA1 LEU 1266 HD13 0.03 -0.10 -0.08 -0.04 0.93 0.73 1r3hA1 LEU 1266 HD23 0.03 0.05 -0.01 -0.04 0.89 0.91 1r3hA1 PRO 1267 HA 0.01 0.11 0.45 -0.51 4.44 4.50 1r3hA1 PRO 1267 HB2 0.01 0.01 0.01 -0.04 2.28 2.26 1r3hA1 PRO 1267 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 1r3hA1 PRO 1267 HG2 0.01 0.00 0.11 -0.04 2.03 2.11 1r3hA1 PRO 1267 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 1r3hA1 PRO 1267 HD2 0.01 0.09 0.22 -0.04 3.68 3.97 1r3hA1 PRO 1267 HD3 0.03 0.21 0.31 -0.04 3.65 4.16 1r3hA1 GLU 1268 H -0.00 0.22 -0.08 -0.55 8.60 8.19 1r3hA1 GLU 1268 HA -0.01 0.12 0.53 -0.75 4.29 4.17 1r3hA1 GLU 1268 HB2 -0.01 0.09 -0.04 -0.04 2.09 2.09 1r3hA1 GLU 1268 HB3 -0.01 -0.07 -0.05 -0.04 1.99 1.82 1r3hA1 GLU 1268 HG2 -0.02 -0.07 -0.05 -0.04 2.34 2.15 1r3hA1 GLU 1268 HG3 -0.04 0.16 -0.27 -0.04 2.34 2.15 1r3hA1 PRO 1269 HA -0.04 0.09 0.42 -0.51 4.44 4.39 1r3hA1 PRO 1269 HB2 -0.09 -0.01 -0.06 -0.04 2.28 2.07 1r3hA1 PRO 1269 HB3 -0.08 0.01 0.01 -0.04 2.02 1.91 1r3hA1 PRO 1269 HG2 -0.04 0.02 0.04 -0.04 2.03 2.01 1r3hA1 PRO 1269 HG3 -0.03 0.04 0.05 -0.04 2.03 2.05 1r3hA1 PRO 1269 HD2 -0.03 0.11 0.19 -0.04 3.68 3.91 1r3hA1 PRO 1269 HD3 -0.02 0.19 0.10 -0.04 3.65 3.87 1r3hA1 LEU 1270 H -0.07 0.41 0.33 -0.55 8.37 8.49 1r3hA1 LEU 1270 HA -0.07 0.22 1.05 -0.75 4.35 4.80 1r3hA1 LEU 1270 HB2 -0.04 0.18 0.29 -0.04 1.64 2.02 1r3hA1 LEU 1270 HB3 -0.05 -0.09 0.07 -0.04 1.64 1.52 1r3hA1 LEU 1270 HG -0.02 -0.03 0.07 -0.04 1.64 1.61 1r3hA1 LEU 1270 HD13 -0.02 0.06 -0.07 -0.04 0.93 0.87 1r3hA1 LEU 1270 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1r3hA1 THR 1271 H -0.09 0.24 0.05 -0.55 8.28 7.93 1r3hA1 THR 1271 HA -0.13 0.27 0.80 -0.75 4.39 4.58 1r3hA1 THR 1271 HB -0.11 0.03 0.12 -0.04 4.32 4.32 1r3hA1 THR 1271 HG23 -0.00 -0.02 -0.11 -0.04 1.22 1.05 1r3hA1 LEU 1272 H -0.05 0.36 0.03 -0.55 8.37 8.15 1r3hA1 LEU 1272 HA 0.02 0.15 0.61 -0.75 4.35 4.37 1r3hA1 LEU 1272 HB2 0.00 -0.05 0.17 -0.04 1.64 1.72 1r3hA1 LEU 1272 HB3 0.05 -0.03 0.01 -0.04 1.64 1.64 1r3hA1 LEU 1272 HG -0.01 -0.06 -0.04 -0.04 1.64 1.48 1r3hA1 LEU 1272 HD13 -0.02 0.03 -0.05 -0.04 0.93 0.85 1r3hA1 LEU 1272 HD23 0.04 0.03 -0.08 -0.04 0.89 0.85 1r3hA1 ARG 1273 H 0.07 0.29 0.15 -0.55 8.46 8.42 1r3hA1 ARG 1273 HA 0.17 0.11 0.64 -0.75 4.34 4.51 1r3hA1 ARG 1273 HB2 0.22 0.08 0.18 -0.04 1.90 2.34 1r3hA1 ARG 1273 HB3 0.13 0.02 0.07 -0.04 1.80 1.97 1r3hA1 ARG 1273 HG2 0.07 0.06 0.15 -0.04 1.67 1.91 1r3hA1 ARG 1273 HG3 0.11 -0.04 0.15 -0.04 1.67 1.85 1r3hA1 ARG 1273 HD2 0.07 -0.03 0.06 -0.04 3.22 3.28 1r3hA1 ARG 1273 HD3 0.14 0.01 0.09 -0.04 3.22 3.42 1r3hA1 TRP 1274 H 0.28 0.35 -0.01 -0.55 7.97 8.04 1r3hA1 TRP 1274 HA 0.18 -0.05 0.27 -0.75 4.62 4.27 1r3hA1 TRP 1274 HB2 0.20 0.00 -0.15 -0.04 3.23 3.24 1r3hA1 TRP 1274 HB3 0.12 0.41 0.05 -0.04 3.23 3.77 1r3hA1 TRP 1274 HD1 0.13 -0.04 -0.06 -0.04 7.22 7.21 1r3hA1 TRP 1274 HE1 0.07 -0.04 -0.02 -0.04 10.20 10.17 1r3hA1 TRP 1274 HE3 0.08 0.08 -0.01 -0.04 7.59 7.70 1r3hA1 TRP 1274 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.40 1r3hA1 TRP 1274 HZ3 0.04 -0.02 -0.03 -0.04 7.13 7.07 1r3hA1 TRP 1274 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.13 1r3hA1 GLU 1275 H 0.15 -0.05 -0.41 -0.55 8.60 7.74 1r3hA1 GLU 1275 HA 0.07 -0.01 0.24 -0.75 4.29 3.84 1r3hA1 GLU 1275 HB2 -0.06 0.52 0.27 -0.04 2.09 2.77 1r3hA1 GLU 1275 HB3 -0.00 0.00 0.16 -0.04 1.99 2.11 1r3hA1 GLU 1275 HG2 0.16 0.00 0.11 -0.04 2.34 2.57 1r3hA1 GLU 1275 HG3 0.22 -0.26 -0.27 -0.04 2.34 1.99 1r3hA1 PRO 1276 HA -0.08 0.12 0.20 -0.51 4.44 4.17 1r3hA1 PRO 1276 HB2 0.00 -0.03 0.06 -0.04 2.28 2.27 1r3hA1 PRO 1276 HB3 -0.04 0.02 0.06 -0.04 2.02 2.03 1r3hA1 PRO 1276 HG2 0.01 0.07 0.04 -0.04 2.03 2.11 1r3hA1 PRO 1276 HG3 -0.16 0.03 -0.03 -0.04 2.03 1.83 1r3hA1 PRO 1276 HD2 0.08 -0.08 -0.34 -0.04 3.68 3.30 1r3hA1 PRO 1276 HD3 -0.06 0.26 -0.85 -0.04 3.65 2.96