============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 19 1.040 15.461 14.291 6.287 -99.200 -91.000 TRP6 19 1.020 14.648 12.712 7.836 -99.200 -91.000 PHE 33 1.000 9.153 -7.906 24.133 -99.200 -91.000 TYR 37 0.840 13.503 -1.824 15.628 -99.200 -91.000 HIS 39 0.900 11.223 4.282 12.151 -99.200 -91.000 HIS 48 0.900 14.816 28.570 8.024 -99.200 -91.000 PHE 54 1.000 20.611 21.974 8.519 -99.200 -91.000 PHE 57 1.000 6.016 20.403 7.666 -99.200 -91.000 HIS 61 0.900 4.876 1.180 6.852 -99.200 -91.000 PHE 71 1.000 3.366 -10.835 22.851 -99.200 -91.000 TYR 83 0.840 13.512 18.046 10.496 -99.200 -91.000 PHE 88 1.000 22.952 27.235 18.653 -99.200 -91.000 TYR 93 0.840 23.939 18.053 18.962 -99.200 -91.000 TYR 100 0.840 -1.153 10.442 15.905 -99.200 -91.000 HIS 102 0.900 -3.468 4.335 13.664 -99.200 -91.000 HIS 103 0.900 2.505 2.440 17.571 -99.200 -91.000 TYR 107 0.840 -1.181 -9.982 23.073 -99.200 -91.000 TYR 116 0.840 -4.228 -4.449 20.298 -99.200 -91.000 HIS 119 0.900 -3.721 8.056 19.965 -99.200 -91.000 TRP 121 1.040 -0.653 13.041 20.380 -99.200 -91.000 TRP6 121 1.020 -0.528 14.396 18.460 -99.200 -91.000 TYR 122 0.840 6.778 8.549 22.251 -99.200 -91.000 TYR 129 0.840 30.725 22.861 22.968 -99.200 -91.000 TYR 131 0.840 37.474 21.402 23.029 -99.200 -91.000 HIS 132 0.900 36.050 19.293 15.421 -99.200 -91.000 TRP 138 1.040 34.480 14.990 15.598 -99.200 -91.000 TRP6 138 1.020 32.618 13.744 16.322 -99.200 -91.000 TYR 147 0.840 5.861 13.690 29.357 -99.200 -91.000 PHE 155 1.000 -3.753 -9.013 28.379 -99.200 -91.000 TYR 163 0.840 1.876 3.565 28.197 -99.200 -91.000 PHE 178 1.000 40.570 8.461 8.702 -99.200 -91.000 TRP 183 1.040 37.979 11.455 -0.443 -99.200 -91.000 TRP6 183 1.020 38.830 10.658 1.604 -99.200 -91.000 TYR 193 0.840 25.638 4.471 32.374 -99.200 -91.000 PHE 195 1.000 19.496 6.730 33.160 -99.200 -91.000 PHE 238 1.000 27.480 6.677 2.703 -99.200 -91.000 PHE 242 1.000 26.714 -1.998 11.343 -99.200 -91.000 PHE 247 1.000 26.136 -4.462 31.804 -99.200 -91.000 TYR 250 0.840 13.896 -4.024 24.152 -99.200 -91.000 PHE 260 1.000 21.416 9.439 -0.500 -99.200 -91.000 TYR 262 0.840 19.277 16.239 -4.290 -99.200 -91.000 PHE 264 1.000 16.735 20.209 -3.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qomA1 ASN 1024 HA 0.04 -0.06 0.05 -0.75 4.76 4.04 2qomA1 ASN 1024 HB2 0.02 0.08 -0.14 -0.04 2.88 2.80 2qomA1 ASN 1024 HB3 -0.00 -0.10 -0.15 -0.04 2.79 2.50 2qomA1 ASN 1024 HD21 0.05 0.06 -0.19 -0.04 7.03 6.91 2qomA1 ASN 1024 HD22 0.06 0.01 -0.12 -0.04 7.74 7.65 2qomA1 LEU 1025 H 0.02 0.13 -0.06 -0.55 8.37 7.91 2qomA1 LEU 1025 HA -0.13 0.15 0.16 -0.75 4.35 3.77 2qomA1 LEU 1025 HB2 0.00 0.05 -0.08 -0.04 1.64 1.57 2qomA1 LEU 1025 HB3 -0.06 -0.05 0.01 -0.04 1.64 1.50 2qomA1 LEU 1025 HG -0.27 0.06 -0.45 -0.04 1.64 0.94 2qomA1 LEU 1025 HD13 -0.21 0.00 -0.18 -0.04 0.93 0.49 2qomA1 LEU 1025 HD23 -0.35 0.00 -0.20 -0.04 0.89 0.30 2qomA1 ASN 1026 H -0.12 0.08 -0.13 -0.55 8.53 7.82 2qomA1 ASN 1026 HA -0.18 0.26 0.36 -0.75 4.76 4.44 2qomA1 ASN 1026 HB2 -0.13 0.01 -0.07 -0.04 2.88 2.66 2qomA1 ASN 1026 HB3 -0.05 -0.05 -0.17 -0.04 2.79 2.48 2qomA1 ASN 1026 HD21 -0.00 0.04 -0.33 -0.04 7.03 6.69 2qomA1 ASN 1026 HD22 -0.00 -0.05 -0.35 -0.04 7.74 7.30 2qomA1 LYS 1027 H -0.06 0.02 -0.83 -0.55 8.42 7.00 2qomA1 LYS 1027 HA -0.03 0.15 0.20 -0.75 4.32 3.88 2qomA1 LYS 1027 HB2 -0.01 -0.11 -0.22 -0.04 1.87 1.49 2qomA1 LYS 1027 HB3 -0.00 0.11 -0.21 -0.04 1.79 1.64 2qomA1 LYS 1027 HG2 0.04 0.04 -0.25 -0.04 1.46 1.24 2qomA1 LYS 1027 HG3 0.01 0.02 -0.18 -0.04 1.46 1.26 2qomA1 LYS 1027 HD2 0.03 -0.02 -0.23 -0.04 1.69 1.43 2qomA1 LYS 1027 HD3 0.02 -0.05 -0.24 -0.04 1.68 1.37 2qomA1 LYS 1027 HE2 0.02 0.05 -0.22 -0.04 2.99 2.81 2qomA1 LYS 1027 HE3 0.05 0.01 -0.22 -0.04 2.99 2.79 2qomA1 ARG 1028 H -0.10 0.54 -0.17 -0.55 8.46 8.18 2qomA1 ARG 1028 HA -0.02 0.04 0.38 -0.75 4.34 3.99 2qomA1 ARG 1028 HB2 -0.05 -0.01 -0.08 -0.04 1.90 1.71 2qomA1 ARG 1028 HB3 -0.25 0.05 -0.06 -0.04 1.80 1.50 2qomA1 ARG 1028 HG2 -0.86 -0.00 -0.40 -0.04 1.67 0.37 2qomA1 ARG 1028 HG3 0.07 -0.03 -0.14 -0.04 1.67 1.52 2qomA1 ARG 1028 HD2 0.03 -0.04 -0.27 -0.04 3.22 2.90 2qomA1 ARG 1028 HD3 0.14 -0.02 -0.23 -0.04 3.22 3.06 2qomA1 MET 1029 H -0.29 0.26 -0.52 -0.55 8.47 7.37 2qomA1 MET 1029 HA -0.75 0.17 0.62 -0.75 4.52 3.80 2qomA1 MET 1029 HB2 -0.53 0.07 -0.16 -0.04 2.15 1.49 2qomA1 MET 1029 HB3 -0.65 -0.04 -0.33 -0.04 2.03 0.97 2qomA1 MET 1029 HG2 -2.08 0.06 -0.38 -0.04 2.63 0.19 2qomA1 MET 1029 HG3 -1.12 -0.06 -0.53 -0.04 2.56 0.81 2qomA1 MET 1029 HE3 -0.47 -0.00 -0.28 -0.04 2.10 1.31 2qomA1 GLY 1030 H -0.26 0.18 0.03 -0.55 8.43 7.83 2qomA1 GLY 1030 HA2 -0.15 0.06 0.23 -0.51 4.01 3.65 2qomA1 GLY 1030 HA3 -0.20 0.20 0.49 -0.51 4.01 3.99 2qomA1 ASP 1031 H -0.16 0.18 0.02 -0.55 8.40 7.89 2qomA1 ASP 1031 HA -0.22 0.05 0.66 -0.75 4.63 4.37 2qomA1 ASP 1031 HB2 -0.12 -0.01 0.05 -0.04 2.71 2.59 2qomA1 ASP 1031 HB3 -0.13 0.09 0.02 -0.04 2.70 2.64 2qomA1 LEU 1032 H -0.25 0.12 -0.12 -0.55 8.37 7.58 2qomA1 LEU 1032 HA -0.34 0.29 0.72 -0.75 4.35 4.27 2qomA1 LEU 1032 HB2 -0.29 -0.04 -0.12 -0.04 1.64 1.14 2qomA1 LEU 1032 HB3 -0.25 0.01 -0.03 -0.04 1.64 1.33 2qomA1 LEU 1032 HG -0.61 -0.01 -0.37 -0.04 1.64 0.61 2qomA1 LEU 1032 HD13 -0.48 -0.01 -0.19 -0.04 0.93 0.21 2qomA1 LEU 1032 HD23 -2.17 0.02 -0.13 -0.04 0.89 -1.43 2qomA1 ARG 1033 H -0.14 0.00 -0.20 -0.55 8.46 7.57 2qomA1 ARG 1033 HA -0.01 0.06 0.31 -0.75 4.34 3.95 2qomA1 ARG 1033 HB2 -0.12 0.01 -0.03 -0.04 1.90 1.71 2qomA1 ARG 1033 HB3 -0.09 0.06 -0.06 -0.04 1.80 1.67 2qomA1 ARG 1033 HG2 -0.12 -0.01 -0.09 -0.04 1.67 1.41 2qomA1 ARG 1033 HG3 -0.20 -0.08 -0.03 -0.04 1.67 1.32 2qomA1 ARG 1033 HD2 -0.23 -0.01 -0.07 -0.04 3.22 2.87 2qomA1 ARG 1033 HD3 -0.13 0.05 -0.06 -0.04 3.22 3.04 2qomA1 ASP 1034 H -0.00 0.13 0.10 -0.55 8.40 8.08 2qomA1 ASP 1034 HA -0.01 0.04 0.23 -0.75 4.63 4.12 2qomA1 ASP 1034 HB2 -0.05 0.10 -0.26 -0.04 2.71 2.46 2qomA1 ASP 1034 HB3 -0.04 -0.01 0.08 -0.04 2.70 2.69 2qomA1 ILE 1035 H 0.10 0.17 -0.47 -0.55 8.25 7.50 2qomA1 ILE 1035 HA 0.01 0.08 0.59 -0.75 4.18 4.11 2qomA1 ILE 1035 HB 0.27 -0.05 -0.03 -0.04 1.89 2.04 2qomA1 ILE 1035 HG12 -0.01 0.03 -0.40 -0.04 1.49 1.07 2qomA1 ILE 1035 HG13 0.01 0.01 -0.13 -0.04 1.21 1.06 2qomA1 ILE 1035 HG23 0.05 0.06 -0.11 -0.04 0.93 0.89 2qomA1 ILE 1035 HD13 -0.11 0.04 -0.07 -0.04 0.88 0.70 2qomA1 ASN 1036 H -0.00 0.18 0.15 -0.55 8.53 8.31 2qomA1 ASN 1036 HA -0.01 0.03 0.69 -0.75 4.76 4.71 2qomA1 ASN 1036 HB2 -0.01 0.07 0.12 -0.04 2.88 3.02 2qomA1 ASN 1036 HB3 -0.01 -0.07 -0.00 -0.04 2.79 2.67 2qomA1 ASN 1036 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.94 2qomA1 ASN 1036 HD22 -0.02 0.01 0.05 -0.04 7.74 7.74 2qomA1 GLY 1037 H -0.02 0.03 -0.01 -0.55 8.43 7.87 2qomA1 GLY 1037 HA2 -0.04 0.01 0.27 -0.51 4.01 3.73 2qomA1 GLY 1037 HA3 -0.03 0.15 0.42 -0.51 4.01 4.04 2qomA1 GLU 1038 H -0.08 0.04 0.23 -0.55 8.60 8.24 2qomA1 GLU 1038 HA -0.06 0.11 0.29 -0.75 4.29 3.87 2qomA1 GLU 1038 HB2 -0.08 -0.08 0.17 -0.04 2.09 2.05 2qomA1 GLU 1038 HB3 -0.04 0.06 0.13 -0.04 1.99 2.10 2qomA1 ALA 1039 H -0.27 0.26 0.22 -0.55 8.40 8.06 2qomA1 ALA 1039 HA -0.16 0.25 1.09 -0.75 4.34 4.76 2qomA1 ALA 1039 HB3 -0.89 -0.05 0.06 -0.04 1.41 0.50 2qomA1 GLY 1040 H 0.02 0.27 0.33 -0.55 8.43 8.50 2qomA1 GLY 1040 HA2 0.33 0.14 0.70 -0.51 4.01 4.67 2qomA1 GLY 1040 HA3 0.24 0.05 0.35 -0.51 4.01 4.14 2qomA1 ALA 1041 H 0.49 0.71 0.41 -0.55 8.40 9.46 2qomA1 ALA 1041 HA 0.26 0.24 1.00 -0.75 4.34 5.09 2qomA1 ALA 1041 HB3 0.24 -0.02 0.18 -0.04 1.41 1.77 2qomA1 TRP 1042 H -0.13 0.56 0.48 -0.55 7.97 8.33 2qomA1 TRP 1042 HA 0.21 0.23 0.98 -0.75 4.62 5.28 2qomA1 TRP 1042 HB2 0.08 0.02 0.12 -0.04 3.23 3.41 2qomA1 TRP 1042 HB3 0.08 0.03 -0.17 -0.04 3.23 3.13 2qomA1 TRP 1042 HD1 0.12 -0.05 -0.45 -0.04 7.22 6.80 2qomA1 TRP 1042 HE1 0.25 -0.03 -0.39 -0.04 10.20 9.98 2qomA1 TRP 1042 HE3 0.04 0.00 -0.33 -0.04 7.59 7.26 2qomA1 TRP 1042 HZ2 -0.04 -0.02 -0.28 -0.04 7.44 7.05 2qomA1 TRP 1042 HZ3 0.02 -0.01 -0.21 -0.04 7.13 6.89 2qomA1 TRP 1042 HH2 0.00 -0.04 -0.26 -0.04 7.19 6.85 2qomA1 ALA 1043 H 0.50 0.39 0.39 -0.55 8.40 9.14 2qomA1 ALA 1043 HA 0.04 0.19 0.97 -0.75 4.34 4.78 2qomA1 ALA 1043 HB3 0.05 -0.01 0.05 -0.04 1.41 1.47 2qomA1 ARG 1044 H 0.18 0.54 0.34 -0.55 8.46 8.97 2qomA1 ARG 1044 HA 0.20 0.35 1.15 -0.75 4.34 5.28 2qomA1 ARG 1044 HB2 0.29 0.15 0.01 -0.04 1.90 2.31 2qomA1 ARG 1044 HB3 0.34 -0.14 0.05 -0.04 1.80 2.02 2qomA1 ARG 1044 HG2 0.21 -0.15 -0.46 -0.04 1.67 1.23 2qomA1 ARG 1044 HG3 0.15 0.20 -0.04 -0.04 1.67 1.94 2qomA1 ARG 1044 HD2 0.14 -0.07 -0.26 -0.04 3.22 2.99 2qomA1 ARG 1044 HD3 0.13 0.23 -0.06 -0.04 3.22 3.48 2qomA1 ILE 1045 H 0.11 0.49 0.36 -0.55 8.25 8.66 2qomA1 ILE 1045 HA 0.08 0.29 0.96 -0.75 4.18 4.76 2qomA1 ILE 1045 HB 0.04 -0.00 0.06 -0.04 1.89 1.95 2qomA1 ILE 1045 HG12 0.07 0.01 -0.11 -0.04 1.49 1.42 2qomA1 ILE 1045 HG13 0.05 0.02 0.03 -0.04 1.21 1.26 2qomA1 ILE 1045 HG23 0.05 -0.02 0.08 -0.04 0.93 1.00 2qomA1 ILE 1045 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.80 2qomA1 MET 1046 H 0.19 0.78 0.34 -0.55 8.47 9.22 2qomA1 MET 1046 HA 0.10 0.38 1.05 -0.75 4.52 5.30 2qomA1 MET 1046 HB2 0.20 0.01 0.00 -0.04 2.15 2.32 2qomA1 MET 1046 HB3 0.33 -0.08 0.12 -0.04 2.03 2.36 2qomA1 MET 1046 HG2 0.29 -0.10 -0.37 -0.04 2.63 2.42 2qomA1 MET 1046 HG3 0.12 0.31 -0.01 -0.04 2.56 2.94 2qomA1 MET 1046 HE3 0.10 -0.01 -0.18 -0.04 2.10 1.96 2qomA1 SER 1047 H 0.02 0.36 0.31 -0.55 8.46 8.60 2qomA1 SER 1047 HA -0.16 0.32 1.15 -0.75 4.49 5.05 2qomA1 SER 1047 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.99 2qomA1 SER 1047 HB3 -0.02 -0.07 0.17 -0.04 3.93 3.97 2qomA1 GLY 1048 H -0.71 0.59 0.42 -0.55 8.43 8.18 2qomA1 GLY 1048 HA2 -0.18 0.03 0.43 -0.51 4.01 3.78 2qomA1 GLY 1048 HA3 -0.42 0.05 0.43 -0.51 4.01 3.56 2qomA1 THR 1049 H -0.04 0.67 0.39 -0.55 8.28 8.76 2qomA1 THR 1049 HA 0.02 0.23 0.90 -0.75 4.39 4.79 2qomA1 THR 1049 HB -0.05 -0.12 0.13 -0.04 4.32 4.24 2qomA1 THR 1049 HG23 -0.04 0.07 0.08 -0.04 1.22 1.28 2qomA1 GLY 1050 H 0.08 0.40 0.32 -0.55 8.43 8.69 2qomA1 GLY 1050 HA2 -0.16 0.04 1.03 -0.51 4.01 4.41 2qomA1 GLY 1050 HA3 -0.17 -0.03 0.34 -0.51 4.01 3.64 2qomA1 SER 1051 H -0.48 0.39 0.29 -0.55 8.46 8.11 2qomA1 SER 1051 HA -0.05 0.09 0.83 -0.75 4.49 4.60 2qomA1 SER 1051 HB2 -0.02 0.17 0.09 -0.04 3.95 4.14 2qomA1 SER 1051 HB3 -0.08 0.03 0.02 -0.04 3.93 3.85 2qomA1 ALA 1052 H 0.40 0.25 0.08 -0.55 8.40 8.59 2qomA1 ALA 1052 HA 0.20 0.46 1.06 -0.75 4.34 5.32 2qomA1 ALA 1052 HB3 0.51 -0.10 0.13 -0.04 1.41 1.90 2qomA1 SER 1053 H 0.16 0.07 0.18 -0.55 8.46 8.34 2qomA1 SER 1053 HA 0.10 0.13 0.40 -0.75 4.49 4.36 2qomA1 SER 1053 HB2 0.07 -0.08 0.21 -0.04 3.95 4.10 2qomA1 SER 1053 HB3 0.08 0.09 0.18 -0.04 3.93 4.23 2qomA1 GLY 1054 H 0.07 0.16 0.19 -0.55 8.43 8.31 2qomA1 GLY 1054 HA2 0.06 0.06 0.37 -0.51 4.01 3.99 2qomA1 GLY 1054 HA3 0.08 0.06 0.45 -0.51 4.01 4.09 2qomA1 GLY 1055 H 0.08 0.09 -0.25 -0.55 8.43 7.80 2qomA1 GLY 1055 HA2 0.03 0.03 0.24 -0.51 4.01 3.81 2qomA1 GLY 1055 HA3 0.03 0.05 0.44 -0.51 4.01 4.02 2qomA1 PHE 1056 H 0.24 0.36 -0.41 -0.55 8.34 7.97 2qomA1 PHE 1056 HA -0.01 0.17 0.51 -0.75 4.62 4.54 2qomA1 PHE 1056 HB2 0.11 -0.00 -0.02 -0.04 3.15 3.19 2qomA1 PHE 1056 HB3 0.11 -0.10 -0.09 -0.04 3.06 2.94 2qomA1 PHE 1056 HD2 0.20 -0.08 -0.16 -0.04 7.28 7.19 2qomA1 PHE 1056 HE2 0.15 -0.01 -0.20 -0.04 7.38 7.28 2qomA1 PHE 1056 HZ 0.05 -0.03 -0.19 -0.04 7.32 7.11 2qomA1 SER 1057 H -0.37 0.62 0.49 -0.55 8.46 8.65 2qomA1 SER 1057 HA -0.42 0.03 0.56 -0.75 4.49 3.91 2qomA1 SER 1057 HB2 -0.14 0.08 0.30 -0.04 3.95 4.15 2qomA1 SER 1057 HB3 -0.12 0.06 0.02 -0.04 3.93 3.84 2qomA1 ASP 1058 H -0.17 0.52 0.37 -0.55 8.40 8.57 2qomA1 ASP 1058 HA -0.09 0.19 1.07 -0.75 4.63 5.05 2qomA1 ASP 1058 HB2 0.10 0.18 0.15 -0.04 2.71 3.09 2qomA1 ASP 1058 HB3 -0.14 -0.04 -0.11 -0.04 2.70 2.36 2qomA1 ASN 1059 H 0.07 0.69 0.44 -0.55 8.53 9.19 2qomA1 ASN 1059 HA 0.06 0.18 0.65 -0.75 4.76 4.89 2qomA1 ASN 1059 HB2 -0.02 -0.00 0.14 -0.04 2.88 2.95 2qomA1 ASN 1059 HB3 -0.03 0.04 0.30 -0.04 2.79 3.06 2qomA1 ASN 1059 HD21 -0.03 0.00 -0.15 -0.04 7.03 6.81 2qomA1 ASN 1059 HD22 -0.03 0.08 -0.20 -0.04 7.74 7.55 2qomA1 TYR 1060 H -0.24 0.56 0.42 -0.55 8.29 8.48 2qomA1 TYR 1060 HA 0.05 0.20 1.01 -0.75 4.56 5.07 2qomA1 TYR 1060 HB2 0.06 0.09 0.00 -0.04 3.06 3.18 2qomA1 TYR 1060 HB3 0.05 0.02 -0.22 -0.04 2.98 2.79 2qomA1 TYR 1060 HD2 0.08 0.00 -0.33 -0.04 7.15 6.86 2qomA1 TYR 1060 HE2 0.07 -0.01 -0.29 -0.04 6.85 6.58 2qomA1 THR 1061 H 0.18 0.79 0.41 -0.55 8.28 9.10 2qomA1 THR 1061 HA 0.08 0.18 0.95 -0.75 4.39 4.84 2qomA1 THR 1061 HB 0.08 -0.04 0.23 -0.04 4.32 4.56 2qomA1 THR 1061 HG23 0.07 -0.01 -0.10 -0.04 1.22 1.13 2qomA1 HIS 1062 H 0.27 0.77 0.32 -0.55 8.41 9.23 2qomA1 HIS 1062 HA 0.12 0.19 1.01 -0.75 4.63 5.20 2qomA1 HIS 1062 HB2 0.21 -0.03 -0.07 -0.04 3.26 3.33 2qomA1 HIS 1062 HB3 0.22 0.05 0.21 -0.04 3.20 3.63 2qomA1 HIS 1062 HD2 0.12 -0.03 -0.21 -0.04 6.97 6.81 2qomA1 HIS 1062 HE1 0.05 -0.05 -0.21 -0.04 7.75 7.50 2qomA1 VAL 1063 H -0.08 0.77 0.49 -0.55 8.24 8.87 2qomA1 VAL 1063 HA -0.04 0.28 1.21 -0.75 4.13 4.83 2qomA1 VAL 1063 HB 0.03 -0.01 0.22 -0.04 2.12 2.32 2qomA1 VAL 1063 HG13 -0.03 0.00 -0.05 -0.04 0.97 0.85 2qomA1 VAL 1063 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.88 2qomA1 GLN 1064 H -0.03 0.69 0.48 -0.55 8.47 9.07 2qomA1 GLN 1064 HA -0.09 0.25 1.13 -0.75 4.36 4.89 2qomA1 GLN 1064 HB2 -0.08 -0.05 -0.23 -0.04 2.15 1.76 2qomA1 GLN 1064 HB3 0.16 -0.02 0.01 -0.04 2.02 2.13 2qomA1 GLN 1064 HG2 0.03 -0.01 -0.18 -0.04 2.40 2.20 2qomA1 GLN 1064 HG3 0.05 0.15 0.01 -0.04 2.39 2.56 2qomA1 GLN 1064 HE21 0.35 -0.03 -0.24 -0.04 6.97 7.02 2qomA1 GLN 1064 HE22 0.38 -0.01 -0.23 -0.04 7.69 7.79 2qomA1 VAL 1065 H -0.21 0.61 0.48 -0.55 8.24 8.57 2qomA1 VAL 1065 HA -0.48 0.23 1.02 -0.75 4.13 4.15 2qomA1 VAL 1065 HB -0.16 -0.05 0.01 -0.04 2.12 1.88 2qomA1 VAL 1065 HG13 -0.21 -0.03 -0.04 -0.04 0.97 0.64 2qomA1 VAL 1065 HG23 -0.13 0.05 0.12 -0.04 0.95 0.96 2qomA1 GLY 1066 H -0.99 0.56 0.45 -0.55 8.43 7.91 2qomA1 GLY 1066 HA2 -0.31 0.08 0.73 -0.51 4.01 3.99 2qomA1 GLY 1066 HA3 -0.96 0.06 0.46 -0.51 4.01 3.06 2qomA1 VAL 1067 H 0.14 0.56 0.44 -0.55 8.24 8.84 2qomA1 VAL 1067 HA 0.19 0.28 1.09 -0.75 4.13 4.94 2qomA1 VAL 1067 HB 0.13 -0.07 0.16 -0.04 2.12 2.31 2qomA1 VAL 1067 HG13 0.16 0.01 0.03 -0.04 0.97 1.13 2qomA1 VAL 1067 HG23 0.05 -0.02 -0.09 -0.04 0.95 0.85 2qomA1 ASP 1068 H 0.24 0.64 0.41 -0.55 8.40 9.14 2qomA1 ASP 1068 HA 0.00 0.13 0.75 -0.75 4.63 4.76 2qomA1 ASP 1068 HB2 -0.01 -0.03 -0.30 -0.04 2.71 2.33 2qomA1 ASP 1068 HB3 0.34 -0.02 -0.48 -0.04 2.70 2.50 2qomA1 LYS 1069 H -0.06 0.49 0.33 -0.55 8.42 8.62 2qomA1 LYS 1069 HA -0.00 0.30 1.07 -0.75 4.32 4.94 2qomA1 LYS 1070 H -0.04 0.83 0.32 -0.55 8.42 8.98 2qomA1 LYS 1070 HA -0.46 0.04 0.48 -0.75 4.32 3.62 2qomA1 LYS 1070 HB2 -0.14 -0.01 -0.03 -0.04 1.87 1.66 2qomA1 LYS 1070 HB3 -0.16 0.01 0.07 -0.04 1.79 1.67 2qomA1 LYS 1070 HG2 -0.56 0.07 -0.24 -0.04 1.46 0.69 2qomA1 LYS 1070 HG3 -1.98 -0.10 -0.14 -0.04 1.46 -0.81 2qomA1 LYS 1070 HD2 -0.34 -0.06 -0.07 -0.04 1.69 1.18 2qomA1 LYS 1070 HD3 -0.06 0.13 -0.13 -0.04 1.68 1.57 2qomA1 HIS 1071 H -0.40 0.24 0.02 -0.55 8.41 7.72 2qomA1 HIS 1071 HA -0.13 0.13 0.89 -0.75 4.63 4.77 2qomA1 HIS 1071 HB2 -0.14 -0.07 0.09 -0.04 3.26 3.10 2qomA1 HIS 1071 HB3 -0.10 -0.01 0.14 -0.04 3.20 3.19 2qomA1 HIS 1071 HD2 -0.08 -0.08 0.03 -0.04 6.97 6.80 2qomA1 HIS 1071 HE1 -0.07 -0.09 -0.06 -0.04 7.75 7.48 2qomA1 GLU 1072 H -0.03 0.09 0.16 -0.55 8.60 8.28 2qomA1 GLU 1072 HA -0.10 0.42 0.88 -0.75 4.29 4.73 2qomA1 LEU 1073 H -0.06 0.24 0.01 -0.55 8.37 8.01 2qomA1 LEU 1073 HA -0.04 0.03 -0.07 -0.75 4.35 3.52 2qomA1 LEU 1076 HA -0.37 -0.04 0.14 -0.75 4.35 3.33 2qomA1 ASP 1077 H -0.26 0.39 0.07 -0.55 8.40 8.05 2qomA1 ASP 1077 HA -0.28 0.36 0.67 -0.75 4.63 4.63 2qomA1 ASP 1077 HB2 -0.11 0.06 0.28 -0.04 2.71 2.90 2qomA1 ASP 1077 HB3 -0.44 -0.03 0.13 -0.04 2.70 2.32 2qomA1 LEU 1078 H -0.28 0.54 0.00 -0.55 8.37 8.09 2qomA1 LEU 1078 HA -0.18 0.32 1.02 -0.75 4.35 4.75 2qomA1 LEU 1078 HB2 -0.15 -0.07 -0.05 -0.04 1.64 1.33 2qomA1 LEU 1078 HB3 -0.13 -0.03 0.16 -0.04 1.64 1.60 2qomA1 LEU 1078 HG -0.16 0.06 -0.14 -0.04 1.64 1.36 2qomA1 LEU 1078 HD13 -0.05 0.04 -0.20 -0.04 0.93 0.69 2qomA1 LEU 1078 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 2qomA1 PHE 1079 H -0.30 0.32 0.07 -0.55 8.34 7.88 2qomA1 PHE 1079 HA -0.16 0.09 0.45 -0.75 4.62 4.25 2qomA1 PHE 1079 HB2 0.04 -0.04 0.06 -0.04 3.15 3.16 2qomA1 PHE 1079 HB3 0.10 -0.03 -0.11 -0.04 3.06 2.98 2qomA1 PHE 1079 HD2 -0.04 0.04 -0.07 -0.04 7.28 7.16 2qomA1 PHE 1079 HE2 -0.07 0.06 -0.06 -0.04 7.38 7.27 2qomA1 PHE 1079 HZ -0.07 0.07 0.00 -0.04 7.32 7.28 2qomA1 THR 1080 H -0.09 0.15 0.10 -0.55 8.28 7.89 2qomA1 THR 1080 HA -0.28 0.22 0.91 -0.75 4.39 4.48 2qomA1 THR 1080 HB -0.23 0.00 0.11 -0.04 4.32 4.17 2qomA1 THR 1080 HG23 -0.21 0.04 -0.17 -0.04 1.22 0.83 2qomA1 GLY 1081 H -1.33 0.39 0.32 -0.55 8.43 7.26 2qomA1 GLY 1081 HA2 -0.52 0.14 1.11 -0.51 4.01 4.22 2qomA1 GLY 1081 HA3 -0.44 0.16 0.47 -0.51 4.01 3.69 2qomA1 PHE 1082 H 0.02 0.47 0.48 -0.55 8.34 8.76 2qomA1 PHE 1082 HA 0.10 0.29 1.14 -0.75 4.62 5.40 2qomA1 PHE 1082 HB2 0.04 -0.04 0.18 -0.04 3.15 3.28 2qomA1 PHE 1082 HB3 0.05 0.01 0.19 -0.04 3.06 3.27 2qomA1 PHE 1082 HD2 0.04 0.04 0.08 -0.04 7.28 7.40 2qomA1 PHE 1082 HE2 0.02 -0.01 0.00 -0.04 7.38 7.35 2qomA1 PHE 1082 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.27 2qomA1 THR 1083 H 0.31 0.54 0.47 -0.55 8.28 9.05 2qomA1 THR 1083 HA 0.03 0.21 1.10 -0.75 4.39 4.97 2qomA1 THR 1083 HB 0.50 -0.01 -0.22 -0.04 4.32 4.55 2qomA1 THR 1083 HG23 0.33 0.00 -0.22 -0.04 1.22 1.29 2qomA1 VAL 1084 H -0.07 0.59 0.43 -0.55 8.24 8.64 2qomA1 VAL 1084 HA 0.05 0.26 1.06 -0.75 4.13 4.74 2qomA1 VAL 1084 HB -0.04 -0.05 0.16 -0.04 2.12 2.14 2qomA1 VAL 1084 HG13 -0.00 0.05 0.09 -0.04 0.97 1.07 2qomA1 VAL 1084 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.88 2qomA1 THR 1085 H 0.04 0.52 0.39 -0.55 8.28 8.69 2qomA1 THR 1085 HA -0.05 0.30 1.21 -0.75 4.39 5.10 2qomA1 THR 1085 HB 0.06 0.05 -0.04 -0.04 4.32 4.35 2qomA1 THR 1085 HG23 0.16 -0.01 -0.33 -0.04 1.22 0.99 2qomA1 HIS 1086 H -0.07 0.81 0.45 -0.55 8.41 9.05 2qomA1 HIS 1086 HA 0.01 0.29 0.98 -0.75 4.63 5.15 2qomA1 HIS 1086 HB2 -0.03 0.02 0.06 -0.04 3.26 3.27 2qomA1 HIS 1086 HB3 -0.04 -0.04 0.19 -0.04 3.20 3.27 2qomA1 HIS 1086 HD2 0.01 -0.05 -0.11 -0.04 6.97 6.78 2qomA1 HIS 1086 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 2qomA1 THR 1087 H -0.36 0.65 0.34 -0.55 8.28 8.36 2qomA1 THR 1087 HA 0.07 0.29 1.27 -0.75 4.39 5.26 2qomA1 THR 1087 HB 0.04 -0.03 0.09 -0.04 4.32 4.38 2qomA1 THR 1087 HG23 0.15 0.01 -0.22 -0.04 1.22 1.13 2qomA1 ASP 1088 H 0.06 0.40 0.38 -0.55 8.40 8.69 2qomA1 ASP 1088 HA 0.00 0.16 1.09 -0.75 4.63 5.13 2qomA1 ASP 1088 HB2 0.10 0.02 0.27 -0.04 2.71 3.07 2qomA1 ASP 1088 HB3 0.07 -0.02 0.06 -0.04 2.70 2.77 2qomA1 SER 1089 H 0.05 0.33 0.34 -0.55 8.46 8.64 2qomA1 SER 1089 HA 0.14 0.15 1.14 -0.75 4.49 5.16 2qomA1 SER 1089 HB2 0.10 -0.06 -0.26 -0.04 3.95 3.69 2qomA1 SER 1089 HB3 0.06 0.09 0.09 -0.04 3.93 4.13 2qomA1 SER 1090 H 0.10 0.65 0.48 -0.55 8.46 9.15 2qomA1 SER 1090 HA 0.09 0.15 1.05 -0.75 4.49 5.02 2qomA1 SER 1090 HB2 0.05 0.09 0.28 -0.04 3.95 4.32 2qomA1 SER 1090 HB3 0.05 -0.06 0.10 -0.04 3.93 3.99 2qomA1 ALA 1091 H 0.12 0.56 0.40 -0.55 8.40 8.93 2qomA1 ALA 1091 HA -0.01 0.19 0.87 -0.75 4.34 4.64 2qomA1 ALA 1091 HB3 0.34 -0.02 -0.14 -0.04 1.41 1.56 2qomA1 SER 1092 H -0.17 0.68 0.40 -0.55 8.46 8.83 2qomA1 SER 1092 HA -0.65 0.09 0.82 -0.75 4.49 3.99 2qomA1 SER 1092 HB2 -0.13 -0.08 -0.16 -0.04 3.95 3.54 2qomA1 SER 1092 HB3 -0.16 0.01 0.12 -0.04 3.93 3.87 2qomA1 ALA 1093 H -0.99 0.47 0.24 -0.55 8.40 7.58 2qomA1 ALA 1093 HA -0.02 0.30 0.46 -0.75 4.34 4.32 2qomA1 ALA 1093 HB3 0.09 -0.03 0.08 -0.04 1.41 1.50 2qomA1 ASP 1094 H 0.03 0.36 0.24 -0.55 8.40 8.49 2qomA1 ASP 1094 HA -0.03 0.18 0.79 -0.75 4.63 4.81 2qomA1 ASP 1094 HB2 0.04 -0.01 0.11 -0.04 2.71 2.81 2qomA1 ASP 1094 HB3 0.01 -0.02 0.11 -0.04 2.70 2.77 2qomA1 VAL 1095 H 0.06 -0.04 -0.06 -0.55 8.24 7.65 2qomA1 VAL 1095 HA 0.07 0.27 0.78 -0.75 4.13 4.49 2qomA1 VAL 1095 HB 0.17 0.03 0.05 -0.04 2.12 2.34 2qomA1 VAL 1095 HG13 0.08 -0.00 -0.07 -0.04 0.97 0.94 2qomA1 VAL 1095 HG23 0.42 -0.02 -0.06 -0.04 0.95 1.25 2qomA1 PHE 1096 H -0.14 0.12 -0.10 -0.55 8.34 7.67 2qomA1 PHE 1096 HA -0.14 0.05 0.59 -0.75 4.62 4.36 2qomA1 PHE 1096 HB2 -0.90 -0.03 -0.21 -0.04 3.15 1.96 2qomA1 PHE 1096 HB3 -0.27 0.04 -0.51 -0.04 3.06 2.28 2qomA1 PHE 1096 HD2 -0.05 -0.01 -0.44 -0.04 7.28 6.74 2qomA1 PHE 1096 HE2 0.16 -0.01 -0.32 -0.04 7.38 7.16 2qomA1 PHE 1096 HZ 0.38 0.06 -0.41 -0.04 7.32 7.31 2qomA1 SER 1097 H -0.01 1.06 0.50 -0.55 8.46 9.47 2qomA1 SER 1097 HA -0.22 0.17 0.73 -0.75 4.49 4.41 2qomA1 SER 1097 HB2 -0.03 0.01 0.22 -0.04 3.95 4.11 2qomA1 SER 1097 HB3 -0.07 0.00 0.16 -0.04 3.93 3.97 2qomA1 GLY 1098 H 0.15 0.64 0.42 -0.55 8.43 9.10 2qomA1 GLY 1098 HA2 0.13 0.07 0.65 -0.51 4.01 4.35 2qomA1 GLY 1098 HA3 0.24 0.00 0.48 -0.51 4.01 4.23 2qomA1 LYS 1099 H 0.08 0.45 0.43 -0.55 8.42 8.82 2qomA1 LYS 1099 HA 0.07 0.24 1.04 -0.75 4.32 4.92 2qomA1 LYS 1099 HB2 0.04 -0.06 0.09 -0.04 1.87 1.90 2qomA1 LYS 1099 HB3 0.04 0.02 0.13 -0.04 1.79 1.94 2qomA1 LYS 1099 HG2 0.05 0.03 0.06 -0.04 1.46 1.56 2qomA1 LYS 1099 HG3 0.06 -0.01 -0.50 -0.04 1.46 0.96 2qomA1 LYS 1099 HD2 0.04 -0.03 -0.06 -0.04 1.69 1.59 2qomA1 LYS 1099 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 2qomA1 LYS 1099 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.94 2qomA1 LYS 1099 HE3 0.03 0.03 -0.06 -0.04 2.99 2.94 2qomA1 THR 1100 H 0.04 0.80 0.41 -0.55 8.28 8.99 2qomA1 THR 1100 HA -0.02 0.14 0.84 -0.75 4.39 4.60 2qomA1 THR 1100 HB 0.02 0.17 -0.07 -0.04 4.32 4.40 2qomA1 THR 1100 HG23 0.00 -0.02 -0.28 -0.04 1.22 0.89 2qomA1 LYS 1101 H 0.00 0.42 0.40 -0.55 8.42 8.68 2qomA1 LYS 1101 HA -0.06 0.21 1.09 -0.75 4.32 4.81 2qomA1 LYS 1101 HB2 0.03 0.01 0.24 -0.04 1.87 2.11 2qomA1 LYS 1101 HB3 0.03 0.00 0.06 -0.04 1.79 1.85 2qomA1 SER 1102 H -0.23 0.32 0.32 -0.55 8.46 8.33 2qomA1 SER 1102 HA -0.04 0.31 1.17 -0.75 4.49 5.18 2qomA1 SER 1102 HB2 -0.04 -0.09 -0.03 -0.04 3.95 3.75 2qomA1 SER 1102 HB3 -0.15 -0.01 -0.08 -0.04 3.93 3.65 2qomA1 VAL 1103 H -0.03 0.59 0.43 -0.55 8.24 8.68 2qomA1 VAL 1103 HA 0.03 0.29 1.11 -0.75 4.13 4.81 2qomA1 VAL 1103 HB 0.09 -0.04 0.00 -0.04 2.12 2.14 2qomA1 VAL 1103 HG13 0.03 -0.00 0.07 -0.04 0.97 1.02 2qomA1 VAL 1103 HG23 0.06 0.03 0.15 -0.04 0.95 1.15 2qomA1 GLY 1104 H 0.04 0.61 0.47 -0.55 8.43 9.00 2qomA1 GLY 1104 HA2 0.03 0.26 1.18 -0.51 4.01 4.97 2qomA1 GLY 1104 HA3 0.03 -0.01 0.39 -0.51 4.01 3.91 2qomA1 ALA 1105 H 0.09 0.57 0.52 -0.55 8.40 9.04 2qomA1 ALA 1105 HA 0.09 0.33 0.98 -0.75 4.34 4.98 2qomA1 ALA 1105 HB3 0.05 -0.01 0.15 -0.04 1.41 1.56 2qomA1 GLY 1106 H 0.19 0.42 0.47 -0.55 8.43 8.96 2qomA1 GLY 1106 HA2 0.23 0.07 0.80 -0.51 4.01 4.60 2qomA1 GLY 1106 HA3 0.23 0.03 0.45 -0.51 4.01 4.20 2qomA1 LEU 1107 H 0.25 0.57 0.47 -0.55 8.37 9.11 2qomA1 LEU 1107 HA 0.19 0.28 1.16 -0.75 4.35 5.23 2qomA1 LEU 1107 HB2 0.15 -0.06 0.13 -0.04 1.64 1.82 2qomA1 LEU 1107 HB3 0.05 0.07 0.17 -0.04 1.64 1.90 2qomA1 LEU 1107 HG 0.43 0.00 -0.02 -0.04 1.64 2.02 2qomA1 LEU 1107 HD13 0.22 -0.02 0.07 -0.04 0.93 1.17 2qomA1 LEU 1107 HD23 0.22 -0.00 0.02 -0.04 0.89 1.09 2qomA1 TYR 1108 H -0.19 0.56 0.35 -0.55 8.29 8.46 2qomA1 TYR 1108 HA 0.09 0.19 0.91 -0.75 4.56 4.99 2qomA1 TYR 1108 HB2 0.08 0.08 -0.03 -0.04 3.06 3.15 2qomA1 TYR 1108 HB3 0.14 -0.01 -0.28 -0.04 2.98 2.79 2qomA1 TYR 1108 HD2 0.15 0.03 -0.48 -0.04 7.15 6.82 2qomA1 TYR 1108 HE2 0.31 0.05 -0.33 -0.04 6.85 6.83 2qomA1 ALA 1109 H 0.19 0.84 0.34 -0.55 8.40 9.22 2qomA1 ALA 1109 HA 0.04 0.26 0.89 -0.75 4.34 4.77 2qomA1 ALA 1109 HB3 0.04 -0.01 0.08 -0.04 1.41 1.47 2qomA1 SER 1110 H 0.18 0.75 0.15 -0.55 8.46 8.99 2qomA1 SER 1110 HA 0.14 0.15 1.15 -0.75 4.49 5.17 2qomA1 SER 1110 HB2 0.22 -0.02 0.03 -0.04 3.95 4.14 2qomA1 SER 1110 HB3 0.08 -0.00 -0.09 -0.04 3.93 3.88 2qomA1 ALA 1111 H 0.12 0.78 0.36 -0.55 8.40 9.11 2qomA1 ALA 1111 HA -0.11 0.19 0.81 -0.75 4.34 4.48 2qomA1 ALA 1111 HB3 -0.11 -0.03 0.09 -0.04 1.41 1.32 2qomA1 MET 1112 H -0.07 0.80 0.28 -0.55 8.47 8.94 2qomA1 MET 1112 HA 0.13 0.12 0.94 -0.75 4.52 4.95 2qomA1 MET 1112 HB2 0.08 0.03 0.20 -0.04 2.15 2.42 2qomA1 MET 1112 HB3 0.04 -0.01 -0.03 -0.04 2.03 1.99 2qomA1 MET 1112 HG2 0.22 0.06 -0.26 -0.04 2.63 2.61 2qomA1 MET 1112 HG3 0.22 0.01 -0.16 -0.04 2.56 2.59 2qomA1 MET 1112 HE3 -0.17 -0.01 -0.16 -0.04 2.10 1.72 2qomA1 PHE 1113 H 0.36 0.46 0.17 -0.55 8.34 8.77 2qomA1 PHE 1113 HA -0.00 0.25 0.63 -0.75 4.62 4.74 2qomA1 PHE 1113 HB2 0.00 0.17 0.14 -0.04 3.15 3.42 2qomA1 PHE 1113 HB3 0.00 -0.18 0.12 -0.04 3.06 2.96 2qomA1 PHE 1113 HD2 0.03 0.08 -0.10 -0.04 7.28 7.24 2qomA1 PHE 1113 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 2qomA1 PHE 1113 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 2qomA1 ASP 1114 H 0.10 0.26 0.21 -0.55 8.40 8.41 2qomA1 ASP 1114 HA -0.00 0.16 0.61 -0.75 4.63 4.65 2qomA1 ASP 1114 HB2 -0.01 0.01 0.12 -0.04 2.71 2.79 2qomA1 ASP 1114 HB3 -0.01 0.06 0.08 -0.04 2.70 2.79 2qomA1 SER 1115 H 0.12 0.01 -0.12 -0.55 8.46 7.92 2qomA1 SER 1115 HA 0.02 0.17 0.60 -0.75 4.49 4.52 2qomA1 SER 1115 HB2 0.07 0.05 0.12 -0.04 3.95 4.15 2qomA1 SER 1115 HB3 0.07 -0.01 0.10 -0.04 3.93 4.05 2qomA1 GLY 1116 H -0.02 0.26 -0.49 -0.55 8.43 7.63 2qomA1 GLY 1116 HA2 -0.16 0.03 0.29 -0.51 4.01 3.66 2qomA1 GLY 1116 HA3 -0.41 0.31 0.84 -0.51 4.01 4.24 2qomA1 ALA 1117 H -0.15 -0.01 -0.20 -0.55 8.40 7.48 2qomA1 ALA 1117 HA -0.04 0.22 0.81 -0.75 4.34 4.58 2qomA1 ALA 1117 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.38 2qomA1 TYR 1118 H -0.11 0.58 0.37 -0.55 8.29 8.57 2qomA1 TYR 1118 HA 0.33 0.14 0.61 -0.75 4.56 4.88 2qomA1 TYR 1118 HB2 0.07 0.12 0.10 -0.04 3.06 3.31 2qomA1 TYR 1118 HB3 0.04 0.04 -0.06 -0.04 2.98 2.96 2qomA1 TYR 1118 HD2 0.01 0.08 -0.33 -0.04 7.15 6.86 2qomA1 TYR 1118 HE2 0.01 -0.02 -0.20 -0.04 6.85 6.60 2qomA1 ILE 1119 H 0.34 0.51 0.36 -0.55 8.25 8.90 2qomA1 ILE 1119 HA 0.02 0.33 1.10 -0.75 4.18 4.88 2qomA1 ILE 1119 HB 0.24 -0.06 0.17 -0.04 1.89 2.20 2qomA1 ILE 1119 HG12 0.02 0.03 0.12 -0.04 1.49 1.62 2qomA1 ILE 1119 HG13 0.05 -0.05 -0.32 -0.04 1.21 0.85 2qomA1 ILE 1119 HG23 0.09 0.00 -0.07 -0.04 0.93 0.92 2qomA1 ILE 1119 HD13 0.10 -0.01 -0.02 -0.04 0.88 0.91 2qomA1 ASP 1120 H 0.12 0.73 0.38 -0.55 8.40 9.08 2qomA1 ASP 1120 HA 0.14 0.24 1.13 -0.75 4.63 5.39 2qomA1 ASP 1120 HB2 0.17 -0.02 -0.13 -0.04 2.71 2.68 2qomA1 ASP 1120 HB3 0.15 -0.08 0.08 -0.04 2.70 2.82 2qomA1 LEU 1121 H 0.12 0.81 0.39 -0.55 8.37 9.15 2qomA1 LEU 1121 HA 0.11 0.31 1.09 -0.75 4.35 5.10 2qomA1 LEU 1121 HB2 0.10 -0.05 0.20 -0.04 1.64 1.85 2qomA1 LEU 1121 HB3 0.10 0.03 0.09 -0.04 1.64 1.82 2qomA1 LEU 1121 HG 0.09 -0.03 -0.04 -0.04 1.64 1.62 2qomA1 LEU 1121 HD13 0.07 -0.00 -0.01 -0.04 0.93 0.95 2qomA1 LEU 1121 HD23 0.08 0.02 -0.03 -0.04 0.89 0.91 2qomA1 ILE 1122 H 0.13 0.57 0.34 -0.55 8.25 8.74 2qomA1 ILE 1122 HA 0.20 0.22 0.94 -0.75 4.18 4.79 2qomA1 ILE 1122 HB 0.13 -0.03 -0.27 -0.04 1.89 1.69 2qomA1 ILE 1122 HG12 0.21 0.02 -0.23 -0.04 1.49 1.45 2qomA1 ILE 1122 HG13 0.28 0.03 -0.11 -0.04 1.21 1.36 2qomA1 ILE 1122 HG23 0.12 -0.01 -0.17 -0.04 0.93 0.82 2qomA1 ILE 1122 HD13 0.14 -0.01 -0.26 -0.04 0.88 0.70 2qomA1 GLY 1123 H 0.21 0.75 0.36 -0.55 8.43 9.20 2qomA1 GLY 1123 HA2 0.22 0.28 1.08 -0.51 4.01 5.08 2qomA1 GLY 1123 HA3 0.21 -0.04 0.49 -0.51 4.01 4.15 2qomA1 LYS 1124 H 0.27 0.63 0.38 -0.55 8.42 9.15 2qomA1 LYS 1124 HA 0.23 0.16 1.23 -0.75 4.32 5.19 2qomA1 LYS 1124 HB2 0.15 0.13 0.02 -0.04 1.87 2.14 2qomA1 LYS 1124 HB3 0.19 -0.05 -0.22 -0.04 1.79 1.68 2qomA1 TYR 1125 H 0.13 0.76 0.51 -0.55 8.29 9.13 2qomA1 TYR 1125 HA -0.44 0.25 1.11 -0.75 4.56 4.72 2qomA1 TYR 1125 HB2 -1.09 -0.01 0.10 -0.04 3.06 2.02 2qomA1 TYR 1125 HB3 -0.33 -0.04 0.22 -0.04 2.98 2.78 2qomA1 TYR 1125 HD2 -1.86 -0.04 -0.09 -0.04 7.15 5.11 2qomA1 TYR 1125 HE2 -0.55 -0.02 -0.08 -0.04 6.85 6.16 2qomA1 VAL 1126 H -0.87 0.62 0.38 -0.55 8.24 7.82 2qomA1 VAL 1126 HA -0.26 0.24 1.14 -0.75 4.13 4.50 2qomA1 VAL 1126 HB -0.25 -0.07 0.01 -0.04 2.12 1.78 2qomA1 VAL 1126 HG13 -0.56 -0.00 -0.30 -0.04 0.97 0.06 2qomA1 VAL 1126 HG23 -0.02 -0.00 -0.31 -0.04 0.95 0.58 2qomA1 HIS 1127 H -0.18 0.74 0.39 -0.55 8.41 8.82 2qomA1 HIS 1127 HA -0.27 0.19 1.21 -0.75 4.63 5.00 2qomA1 HIS 1127 HB2 0.09 -0.03 0.08 -0.04 3.26 3.36 2qomA1 HIS 1127 HB3 -0.04 0.02 0.29 -0.04 3.20 3.43 2qomA1 HIS 1127 HD2 -0.03 -0.08 -0.22 -0.04 6.97 6.60 2qomA1 HIS 1127 HE1 0.05 -0.04 -0.04 -0.04 7.75 7.68 2qomA1 HIS 1128 H -0.40 0.69 0.36 -0.55 8.41 8.52 2qomA1 HIS 1128 HA -0.12 0.18 0.96 -0.75 4.63 4.90 2qomA1 HIS 1128 HB2 -0.21 -0.11 0.06 -0.04 3.26 2.97 2qomA1 HIS 1128 HB3 -0.15 -0.00 -0.06 -0.04 3.20 2.95 2qomA1 HIS 1128 HD2 -0.16 -0.02 -0.35 -0.04 6.97 6.39 2qomA1 HIS 1128 HE1 -0.05 0.06 -0.20 -0.04 7.75 7.52 2qomA1 ASP 1129 H -0.01 0.71 0.44 -0.55 8.40 8.99 2qomA1 ASP 1129 HA -0.17 0.12 0.51 -0.75 4.63 4.34 2qomA1 ASP 1129 HB2 0.00 0.01 0.22 -0.04 2.71 2.91 2qomA1 ASP 1129 HB3 0.03 0.00 0.29 -0.04 2.70 2.98 2qomA1 ASN 1130 H -0.12 0.25 0.17 -0.55 8.53 8.29 2qomA1 ASN 1130 HA -0.23 0.04 0.08 -0.75 4.76 3.91 2qomA1 ASN 1130 HB2 -0.51 0.38 0.04 -0.04 2.88 2.75 2qomA1 ASN 1130 HB3 -1.51 -0.03 -0.17 -0.04 2.79 1.04 2qomA1 ASN 1130 HD21 -0.18 -0.06 -0.19 -0.04 7.03 6.56 2qomA1 ASN 1130 HD22 -0.22 0.07 -0.12 -0.04 7.74 7.43 2qomA1 GLU 1131 H -0.07 0.52 0.40 -0.55 8.60 8.91 2qomA1 GLU 1131 HA 0.06 0.27 1.03 -0.75 4.29 4.89 2qomA1 GLU 1131 HB2 0.02 -0.00 -0.01 -0.04 2.09 2.06 2qomA1 GLU 1131 HB3 0.04 -0.10 0.26 -0.04 1.99 2.16 2qomA1 GLU 1131 HG2 0.09 0.03 -0.17 -0.04 2.34 2.25 2qomA1 GLU 1131 HG3 0.07 0.01 -0.01 -0.04 2.34 2.37 2qomA1 TYR 1132 H 0.26 0.42 0.29 -0.55 8.29 8.71 2qomA1 TYR 1132 HA 0.14 0.17 1.00 -0.75 4.56 5.11 2qomA1 TYR 1132 HB2 0.23 -0.08 -0.24 -0.04 3.06 2.93 2qomA1 TYR 1132 HB3 0.21 0.06 0.06 -0.04 2.98 3.27 2qomA1 TYR 1132 HD2 -0.12 -0.05 -0.21 -0.04 7.15 6.74 2qomA1 TYR 1132 HE2 -0.53 0.13 -0.10 -0.04 6.85 6.31 2qomA1 THR 1133 H -0.25 0.49 0.27 -0.55 8.28 8.23 2qomA1 THR 1133 HA 0.08 0.17 0.79 -0.75 4.39 4.68 2qomA1 THR 1133 HB 0.07 -0.05 0.10 -0.04 4.32 4.41 2qomA1 THR 1133 HG23 0.05 -0.03 -0.07 -0.04 1.22 1.12 2qomA1 ALA 1134 H 0.02 0.32 0.12 -0.55 8.40 8.31 2qomA1 ALA 1134 HA 0.12 0.14 0.19 -0.75 4.34 4.04 2qomA1 ALA 1134 HB3 0.06 0.04 -0.04 -0.04 1.41 1.43 2qomA1 GLY 1138 HA2 -0.00 0.01 0.21 -0.51 4.01 3.73 2qomA1 GLY 1138 HA3 -0.01 -0.06 0.33 -0.51 4.01 3.77 2qomA1 LEU 1139 H 0.03 0.28 0.21 -0.55 8.37 8.34 2qomA1 LEU 1139 HA 0.04 0.05 0.39 -0.75 4.35 4.08 2qomA1 GLY 1140 H 0.04 0.06 0.08 -0.55 8.43 8.07 2qomA1 GLY 1140 HA2 0.05 -0.06 0.41 -0.51 4.01 3.90 2qomA1 GLY 1140 HA3 0.06 0.16 0.22 -0.51 4.01 3.94 2qomA1 THR 1141 H 0.06 0.06 0.19 -0.55 8.28 8.05 2qomA1 THR 1141 HA 0.11 0.21 0.89 -0.75 4.39 4.85 2qomA1 THR 1141 HB 0.06 -0.01 0.12 -0.04 4.32 4.45 2qomA1 THR 1141 HG23 0.06 -0.01 0.06 -0.04 1.22 1.28 2qomA1 ARG 1142 H 0.19 0.66 0.29 -0.55 8.46 9.05 2qomA1 ARG 1142 HA 0.12 0.14 1.00 -0.75 4.34 4.85 2qomA1 ARG 1142 HB2 0.19 -0.03 0.11 -0.04 1.90 2.14 2qomA1 ARG 1142 HB3 0.08 0.01 -0.04 -0.04 1.80 1.80 2qomA1 ARG 1142 HG2 0.09 0.05 -0.39 -0.04 1.67 1.38 2qomA1 ARG 1142 HG3 0.16 0.15 -0.21 -0.04 1.67 1.73 2qomA1 ARG 1142 HD2 0.06 -0.04 -0.08 -0.04 3.22 3.11 2qomA1 ARG 1142 HD3 -0.00 -0.06 -0.04 -0.04 3.22 3.07 2qomA1 ASP 1143 H 0.12 0.19 0.19 -0.55 8.40 8.36 2qomA1 ASP 1143 HA 0.09 0.22 0.95 -0.75 4.63 5.14 2qomA1 ASP 1143 HB2 0.08 -0.04 0.16 -0.04 2.71 2.87 2qomA1 ASP 1143 HB3 0.08 -0.00 0.13 -0.04 2.70 2.87 2qomA1 TYR 1144 H -0.11 0.71 0.42 -0.55 8.29 8.75 2qomA1 TYR 1144 HA 0.01 0.10 0.53 -0.75 4.56 4.44 2qomA1 TYR 1144 HB2 -0.04 -0.06 0.17 -0.04 3.06 3.09 2qomA1 TYR 1144 HB3 -0.02 0.11 -0.13 -0.04 2.98 2.90 2qomA1 TYR 1144 HD2 -0.04 0.06 -0.39 -0.04 7.15 6.73 2qomA1 TYR 1144 HE2 -0.07 -0.02 -0.20 -0.04 6.85 6.52 2qomA1 SER 1145 H 0.16 0.26 0.23 -0.55 8.46 8.57 2qomA1 SER 1145 HA -0.15 0.17 1.07 -0.75 4.49 4.83 2qomA1 SER 1145 HB2 0.03 0.01 0.05 -0.04 3.95 3.99 2qomA1 SER 1145 HB3 0.07 -0.08 0.06 -0.04 3.93 3.94 2qomA1 THR 1146 H -0.18 0.75 0.44 -0.55 8.28 8.75 2qomA1 THR 1146 HA -0.09 0.19 0.90 -0.75 4.39 4.63 2qomA1 THR 1146 HB -0.08 0.19 0.29 -0.04 4.32 4.68 2qomA1 THR 1146 HG23 0.06 -0.04 -0.20 -0.04 1.22 1.00 2qomA1 HIS 1147 H -0.34 0.48 0.40 -0.55 8.41 8.41 2qomA1 HIS 1147 HA -0.25 0.12 0.82 -0.75 4.63 4.56 2qomA1 HIS 1147 HB2 -0.63 0.10 0.31 -0.04 3.26 3.01 2qomA1 HIS 1147 HB3 -0.12 0.01 0.03 -0.04 3.20 3.07 2qomA1 HIS 1147 HD2 0.10 0.01 -0.05 -0.04 6.97 6.98 2qomA1 HIS 1147 HE1 0.22 0.00 -0.02 -0.04 7.75 7.90 2qomA1 SER 1148 H -0.51 0.59 0.44 -0.55 8.46 8.44 2qomA1 SER 1148 HA -0.13 0.22 0.74 -0.75 4.49 4.57 2qomA1 SER 1148 HB2 -0.46 0.02 -0.11 -0.04 3.95 3.36 2qomA1 SER 1148 HB3 -0.17 0.01 -0.11 -0.04 3.93 3.62 2qomA1 TRP 1149 H -0.02 0.36 0.21 -0.55 7.97 7.97 2qomA1 TRP 1149 HA -0.00 0.27 1.11 -0.75 4.62 5.24 2qomA1 TRP 1149 HB2 -0.08 -0.05 0.22 -0.04 3.23 3.28 2qomA1 TRP 1149 HB3 0.01 0.05 0.05 -0.04 3.23 3.31 2qomA1 TRP 1149 HD1 0.08 0.08 0.03 -0.04 7.22 7.37 2qomA1 TRP 1149 HE1 0.09 -0.01 -0.03 -0.04 10.20 10.22 2qomA1 TRP 1149 HE3 0.14 0.09 0.00 -0.04 7.59 7.78 2qomA1 TRP 1149 HZ2 -0.10 -0.01 -0.01 -0.04 7.44 7.28 2qomA1 TRP 1149 HZ3 0.09 -0.01 -0.06 -0.04 7.13 7.11 2qomA1 TRP 1149 HH2 -0.10 -0.01 -0.01 -0.04 7.19 7.02 2qomA1 TYR 1150 H 0.31 0.72 0.35 -0.55 8.29 9.12 2qomA1 TYR 1150 HA 0.08 0.23 1.04 -0.75 4.56 5.16 2qomA1 TYR 1150 HB2 0.07 -0.02 -0.03 -0.04 3.06 3.03 2qomA1 TYR 1150 HB3 0.08 0.03 -0.14 -0.04 2.98 2.91 2qomA1 TYR 1150 HD2 -0.00 0.04 -0.31 -0.04 7.15 6.84 2qomA1 TYR 1150 HE2 -0.03 0.00 -0.21 -0.04 6.85 6.57 2qomA1 ALA 1151 H 0.26 0.76 0.41 -0.55 8.40 9.29 2qomA1 ALA 1151 HA 0.20 0.22 1.08 -0.75 4.34 5.09 2qomA1 ALA 1151 HB3 0.18 -0.01 0.13 -0.04 1.41 1.67 2qomA1 GLY 1152 H 0.15 0.77 0.45 -0.55 8.43 9.25 2qomA1 GLY 1152 HA2 0.13 0.22 1.14 -0.51 4.01 4.99 2qomA1 GLY 1152 HA3 0.11 -0.01 0.31 -0.51 4.01 3.92 2qomA1 ALA 1153 H 0.10 0.65 0.44 -0.55 8.40 9.04 2qomA1 ALA 1153 HA 0.09 0.27 0.96 -0.75 4.34 4.89 2qomA1 ALA 1153 HB3 0.07 -0.01 0.10 -0.04 1.41 1.52 2qomA1 GLU 1154 H 0.08 0.50 0.38 -0.55 8.60 9.01 2qomA1 GLU 1154 HA 0.05 0.25 1.07 -0.75 4.29 4.90 2qomA1 GLU 1154 HB2 0.10 0.03 -0.04 -0.04 2.09 2.13 2qomA1 GLU 1154 HB3 0.15 -0.09 0.11 -0.04 1.99 2.12 2qomA1 GLU 1154 HG2 0.13 0.04 -0.18 -0.04 2.34 2.29 2qomA1 GLU 1154 HG3 0.10 0.09 -0.03 -0.04 2.34 2.46 2qomA1 ALA 1155 H -0.04 0.77 0.46 -0.55 8.40 9.05 2qomA1 ALA 1155 HA -0.27 0.31 1.02 -0.75 4.34 4.65 2qomA1 ALA 1155 HB3 -0.07 -0.01 0.13 -0.04 1.41 1.42 2qomA1 GLY 1156 H -0.79 0.59 0.45 -0.55 8.43 8.13 2qomA1 GLY 1156 HA2 -0.10 0.21 0.70 -0.51 4.01 4.30 2qomA1 GLY 1156 HA3 -0.35 -0.03 0.44 -0.51 4.01 3.57 2qomA1 TYR 1157 H 0.19 0.46 0.17 -0.55 8.29 8.56 2qomA1 TYR 1157 HA 0.08 0.13 0.73 -0.75 4.56 4.75 2qomA1 TYR 1157 HB2 -0.03 0.01 -0.23 -0.04 3.06 2.76 2qomA1 TYR 1157 HB3 0.03 -0.01 0.08 -0.04 2.98 3.04 2qomA1 TYR 1157 HD2 0.05 -0.04 -0.26 -0.04 7.15 6.86 2qomA1 TYR 1157 HE2 0.15 -0.05 -0.12 -0.04 6.85 6.79 2qomA1 ARG 1158 H -0.15 0.65 0.15 -0.55 8.46 8.55 2qomA1 ARG 1158 HA 0.15 0.17 0.79 -0.75 4.34 4.71 2qomA1 ARG 1158 HB2 -0.22 -0.06 0.01 -0.04 1.90 1.60 2qomA1 ARG 1158 HB3 -0.18 0.03 0.17 -0.04 1.80 1.78 2qomA1 ARG 1158 HG2 -0.22 -0.02 -0.37 -0.04 1.67 1.03 2qomA1 ARG 1158 HG3 -0.20 -0.01 -0.21 -0.04 1.67 1.21 2qomA1 ARG 1158 HD2 -0.54 0.00 -0.10 -0.04 3.22 2.54 2qomA1 ARG 1158 HD3 -1.60 0.00 -0.17 -0.04 3.22 1.41 2qomA1 TYR 1159 H 0.36 0.82 0.44 -0.55 8.29 9.35 2qomA1 TYR 1159 HA 0.20 0.16 0.93 -0.75 4.56 5.10 2qomA1 TYR 1159 HB2 0.37 0.01 0.04 -0.04 3.06 3.43 2qomA1 TYR 1159 HB3 0.19 -0.02 0.23 -0.04 2.98 3.34 2qomA1 TYR 1159 HD2 0.20 -0.04 -0.06 -0.04 7.15 7.21 2qomA1 TYR 1159 HE2 0.09 -0.03 -0.03 -0.04 6.85 6.83 2qomA1 HIS 1160 H -0.15 0.20 0.12 -0.55 8.41 8.04 2qomA1 HIS 1160 HA 0.09 0.06 0.84 -0.75 4.63 4.87 2qomA1 HIS 1160 HB2 -0.14 -0.05 0.10 -0.04 3.26 3.13 2qomA1 HIS 1160 HB3 -0.07 0.12 -0.15 -0.04 3.20 3.06 2qomA1 HIS 1160 HD2 0.11 0.13 -0.18 -0.04 6.97 6.98 2qomA1 HIS 1160 HE1 -0.36 -0.03 -0.14 -0.04 7.75 7.17 2qomA1 VAL 1161 H 0.01 0.36 0.45 -0.55 8.24 8.51 2qomA1 VAL 1161 HA 0.02 0.04 0.54 -0.75 4.13 3.98 2qomA1 VAL 1161 HB 0.01 -0.06 0.16 -0.04 2.12 2.19 2qomA1 VAL 1161 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.87 2qomA1 VAL 1161 HG23 0.11 0.00 0.02 -0.04 0.95 1.04 2qomA1 THR 1162 H 0.02 0.22 0.24 -0.55 8.28 8.21 2qomA1 THR 1162 HA 0.01 0.23 0.75 -0.75 4.39 4.62 2qomA1 THR 1162 HB -0.00 -0.05 0.21 -0.04 4.32 4.44 2qomA1 THR 1162 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.17 2qomA1 GLU 1163 H 0.01 0.15 0.13 -0.55 8.60 8.34 2qomA1 GLU 1163 HA 0.02 0.16 0.51 -0.75 4.29 4.23 2qomA1 GLU 1163 HB2 -0.03 0.02 0.11 -0.04 2.09 2.14 2qomA1 GLU 1163 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 2qomA1 ASP 1164 H 0.01 -0.01 -0.09 -0.55 8.40 7.75 2qomA1 ASP 1164 HA -0.02 0.15 0.61 -0.75 4.63 4.62 2qomA1 ASP 1164 HB2 -0.06 -0.07 0.13 -0.04 2.71 2.67 2qomA1 ASP 1164 HB3 -0.14 0.01 0.05 -0.04 2.70 2.57 2qomA1 ALA 1165 H 0.06 0.11 -0.29 -0.55 8.40 7.73 2qomA1 ALA 1165 HA -0.26 0.41 1.13 -0.75 4.34 4.87 2qomA1 ALA 1165 HB3 -0.13 -0.03 0.02 -0.04 1.41 1.23 2qomA1 TRP 1166 H -0.80 0.57 0.43 -0.55 7.97 7.62 2qomA1 TRP 1166 HA -0.22 0.08 1.18 -0.75 4.62 4.91 2qomA1 TRP 1166 HB2 -0.37 0.03 -0.18 -0.04 3.23 2.68 2qomA1 TRP 1166 HB3 -1.40 0.02 -0.25 -0.04 3.23 1.56 2qomA1 TRP 1166 HD1 -0.30 0.06 -0.29 -0.04 7.22 6.65 2qomA1 TRP 1166 HE1 -0.06 0.01 -0.20 -0.04 10.20 9.91 2qomA1 TRP 1166 HE3 -0.07 0.05 -0.52 -0.04 7.59 7.01 2qomA1 TRP 1166 HZ2 -0.05 0.03 -0.17 -0.04 7.44 7.21 2qomA1 TRP 1166 HZ3 -0.02 0.02 -0.27 -0.04 7.13 6.82 2qomA1 TRP 1166 HH2 -0.04 -0.01 -0.24 -0.04 7.19 6.86 2qomA1 ILE 1167 H 0.27 0.80 0.46 -0.55 8.25 9.24 2qomA1 ILE 1167 HA 0.11 0.20 1.07 -0.75 4.18 4.81 2qomA1 ILE 1167 HB 0.08 -0.04 -0.00 -0.04 1.89 1.89 2qomA1 ILE 1167 HG12 0.11 -0.00 -0.04 -0.04 1.49 1.51 2qomA1 ILE 1167 HG13 0.06 0.04 0.08 -0.04 1.21 1.35 2qomA1 ILE 1167 HG23 0.24 0.04 0.12 -0.04 0.93 1.28 2qomA1 ILE 1167 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 2qomA1 GLU 1168 H 0.24 0.52 0.28 -0.55 8.60 9.10 2qomA1 GLU 1168 HA 0.27 0.51 1.09 -0.75 4.29 5.40 2qomA1 GLU 1168 HB2 0.40 -0.04 -0.23 -0.04 2.09 2.18 2qomA1 GLU 1168 HB3 0.43 -0.04 0.15 -0.04 1.99 2.49 2qomA1 GLU 1168 HG2 0.26 -0.02 -0.20 -0.04 2.34 2.34 2qomA1 GLU 1168 HG3 0.22 -0.00 -0.36 -0.04 2.34 2.16 2qomA1 PRO 1169 HA 0.10 0.16 1.00 -0.51 4.44 5.20 2qomA1 PRO 1169 HB2 0.06 0.03 0.04 -0.04 2.28 2.37 2qomA1 PRO 1169 HB3 0.06 -0.01 0.16 -0.04 2.02 2.20 2qomA1 PRO 1169 HG2 0.11 0.00 0.18 -0.04 2.03 2.28 2qomA1 PRO 1169 HG3 0.06 0.01 0.10 -0.04 2.03 2.16 2qomA1 PRO 1169 HD2 0.23 0.47 0.39 -0.04 3.68 4.73 2qomA1 PRO 1169 HD3 0.14 0.03 0.03 -0.04 3.65 3.81 2qomA1 GLN 1170 H 0.09 0.76 0.56 -0.55 8.47 9.33 2qomA1 GLN 1170 HA 0.06 0.20 1.10 -0.75 4.36 4.96 2qomA1 GLN 1170 HB2 0.11 -0.06 -0.03 -0.04 2.15 2.13 2qomA1 GLN 1170 HB3 0.14 -0.02 -0.04 -0.04 2.02 2.05 2qomA1 GLN 1170 HG2 0.28 -0.01 -0.22 -0.04 2.40 2.40 2qomA1 GLN 1170 HG3 0.17 0.17 -0.38 -0.04 2.39 2.32 2qomA1 GLN 1170 HE21 0.13 -0.05 -0.16 -0.04 6.97 6.84 2qomA1 GLN 1170 HE22 0.20 0.05 -0.13 -0.04 7.69 7.77 2qomA1 ALA 1171 H 0.02 0.76 0.46 -0.55 8.40 9.09 2qomA1 ALA 1171 HA 0.08 0.26 0.91 -0.75 4.34 4.84 2qomA1 ALA 1171 HB3 0.03 -0.01 0.15 -0.04 1.41 1.54 2qomA1 GLU 1172 H 0.09 0.70 0.43 -0.55 8.60 9.27 2qomA1 GLU 1172 HA 0.06 0.18 0.80 -0.75 4.29 4.58 2qomA1 GLU 1172 HB2 0.08 0.11 0.28 -0.04 2.09 2.51 2qomA1 GLU 1172 HB3 0.08 -0.12 -0.08 -0.04 1.99 1.83 2qomA1 GLU 1172 HG2 0.08 -0.10 -0.10 -0.04 2.34 2.17 2qomA1 GLU 1172 HG3 0.07 0.05 -0.29 -0.04 2.34 2.13 2qomA1 LEU 1173 H 0.08 0.63 0.41 -0.55 8.37 8.93 2qomA1 LEU 1173 HA 0.10 0.21 1.11 -0.75 4.35 5.02 2qomA1 LEU 1173 HB2 0.06 -0.05 -0.01 -0.04 1.64 1.60 2qomA1 LEU 1173 HB3 0.07 -0.03 0.15 -0.04 1.64 1.79 2qomA1 LEU 1173 HG 0.10 0.07 -0.08 -0.04 1.64 1.69 2qomA1 LEU 1173 HD13 0.07 -0.00 0.01 -0.04 0.93 0.97 2qomA1 LEU 1173 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 2qomA1 VAL 1174 H 0.13 0.93 0.45 -0.55 8.24 9.20 2qomA1 VAL 1174 HA 0.15 0.23 1.21 -0.75 4.13 4.97 2qomA1 VAL 1174 HB 0.09 -0.06 0.14 -0.04 2.12 2.24 2qomA1 VAL 1174 HG13 0.08 0.00 -0.22 -0.04 0.97 0.80 2qomA1 VAL 1174 HG23 0.05 -0.01 -0.17 -0.04 0.95 0.77 2qomA1 TYR 1175 H 0.28 0.73 0.42 -0.55 8.29 9.17 2qomA1 TYR 1175 HA 0.13 0.26 1.12 -0.75 4.56 5.31 2qomA1 TYR 1175 HB2 0.08 -0.05 0.00 -0.04 3.06 3.05 2qomA1 TYR 1175 HB3 0.08 -0.02 0.15 -0.04 2.98 3.15 2qomA1 TYR 1175 HD2 0.05 -0.02 0.04 -0.04 7.15 7.18 2qomA1 TYR 1175 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 2qomA1 GLY 1176 H -0.50 0.62 0.35 -0.55 8.43 8.35 2qomA1 GLY 1176 HA2 -0.35 0.24 1.14 -0.51 4.01 4.54 2qomA1 GLY 1176 HA3 -0.61 -0.05 0.31 -0.51 4.01 3.14 2qomA1 SER 1177 H -0.39 0.61 0.30 -0.55 8.46 8.43 2qomA1 SER 1177 HA -0.27 0.24 0.94 -0.75 4.49 4.64 2qomA1 SER 1177 HB2 -0.11 0.03 0.01 -0.04 3.95 3.84 2qomA1 SER 1177 HB3 0.04 -0.04 0.23 -0.04 3.93 4.12 2qomA1 VAL 1178 H -0.51 0.43 0.22 -0.55 8.24 7.82 2qomA1 VAL 1178 HA -0.30 0.08 0.84 -0.75 4.13 4.00 2qomA1 VAL 1178 HB -1.32 0.04 0.10 -0.04 2.12 0.90 2qomA1 VAL 1178 HG13 -0.24 -0.02 -0.26 -0.04 0.97 0.41 2qomA1 VAL 1178 HG23 -0.35 -0.01 -0.09 -0.04 0.95 0.46 2qomA1 SER 1179 H -0.27 0.58 0.36 -0.55 8.46 8.58 2qomA1 SER 1179 HA -0.10 0.10 0.88 -0.75 4.49 4.61 2qomA1 SER 1179 HB2 -0.14 0.01 0.10 -0.04 3.95 3.87 2qomA1 SER 1179 HB3 -0.11 0.00 0.09 -0.04 3.93 3.87 2qomA1 GLY 1180 H 0.10 0.38 0.01 -0.55 8.43 8.37 2qomA1 GLY 1180 HA2 -0.03 0.14 0.85 -0.51 4.01 4.46 2qomA1 GLY 1180 HA3 0.08 -0.04 0.37 -0.51 4.01 3.91 2qomA1 LYS 1181 H -0.10 0.17 0.19 -0.55 8.42 8.13 2qomA1 LYS 1181 HA -0.14 0.16 0.97 -0.75 4.32 4.55 2qomA1 LYS 1181 HB2 -0.33 -0.08 -0.04 -0.04 1.87 1.38 2qomA1 LYS 1181 HB3 -0.39 0.14 -0.10 -0.04 1.79 1.40 2qomA1 LYS 1181 HG2 -0.02 -0.12 -0.31 -0.04 1.46 0.97 2qomA1 LYS 1181 HG3 -0.33 -0.00 -0.16 -0.04 1.46 0.93 2qomA1 LYS 1181 HD2 -0.17 0.14 -0.34 -0.04 1.69 1.27 2qomA1 LYS 1181 HD3 -0.09 0.05 -0.23 -0.04 1.68 1.37 2qomA1 LYS 1181 HE2 0.02 0.10 -0.01 -0.04 2.99 3.05 2qomA1 LYS 1181 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.82 2qomA1 GLN 1182 H -0.20 0.93 0.30 -0.55 8.47 8.96 2qomA1 GLN 1182 HA -0.30 0.10 0.83 -0.75 4.36 4.23 2qomA1 GLN 1182 HB2 -0.10 0.08 0.11 -0.04 2.15 2.21 2qomA1 GLN 1182 HB3 -0.13 -0.06 -0.15 -0.04 2.02 1.63 2qomA1 GLN 1182 HG2 -0.09 0.13 -0.26 -0.04 2.40 2.13 2qomA1 GLN 1182 HG3 -0.08 -0.10 -0.23 -0.04 2.39 1.94 2qomA1 GLN 1182 HE21 -0.03 -0.05 -0.04 -0.04 6.97 6.81 2qomA1 GLN 1182 HE22 -0.04 0.23 -0.12 -0.04 7.69 7.72 2qomA1 PHE 1183 H -0.09 0.21 0.09 -0.55 8.34 8.00 2qomA1 PHE 1183 HA -0.13 0.33 0.70 -0.75 4.62 4.77 2qomA1 PHE 1183 HB2 -0.08 -0.01 0.13 -0.04 3.15 3.14 2qomA1 PHE 1183 HB3 -0.07 0.03 0.12 -0.04 3.06 3.10 2qomA1 PHE 1183 HD2 -0.11 0.07 -0.02 -0.04 7.28 7.19 2qomA1 PHE 1183 HE2 -0.12 0.00 -0.10 -0.04 7.38 7.12 2qomA1 PHE 1183 HZ -0.18 -0.01 -0.12 -0.04 7.32 6.96 2qomA1 LEU 1192 HA 0.01 -0.07 0.55 -0.75 4.35 4.08 2qomA1 SER 1193 H 0.07 0.17 0.76 -0.55 8.46 8.92 2qomA1 SER 1193 HA 0.02 0.17 0.63 -0.75 4.49 4.56 2qomA1 SER 1193 HB2 -0.01 -0.09 0.10 -0.04 3.95 3.91 2qomA1 SER 1193 HB3 0.01 0.17 -0.19 -0.04 3.93 3.87 2qomA1 MET 1194 H -0.07 0.18 0.09 -0.55 8.47 8.13 2qomA1 MET 1194 HA -0.19 0.34 1.15 -0.75 4.52 5.07 2qomA1 MET 1194 HB2 -0.28 -0.03 0.13 -0.04 2.15 1.93 2qomA1 MET 1194 HB3 -0.42 0.00 -0.03 -0.04 2.03 1.54 2qomA1 MET 1194 HG2 -0.49 0.07 -0.26 -0.04 2.63 1.91 2qomA1 MET 1194 HG3 -0.22 -0.02 -0.24 -0.04 2.56 2.04 2qomA1 MET 1194 HE3 -0.54 0.00 -0.16 -0.04 2.10 1.36 2qomA1 LYS 1195 H -0.09 0.16 0.16 -0.55 8.42 8.10 2qomA1 LYS 1195 HA -0.06 0.05 0.66 -0.75 4.32 4.22 2qomA1 LYS 1195 HB2 -0.04 -0.04 0.08 -0.04 1.87 1.83 2qomA1 LYS 1195 HB3 -0.05 0.00 0.02 -0.04 1.79 1.72 2qomA1 LYS 1195 HG2 -0.03 -0.02 0.14 -0.04 1.46 1.51 2qomA1 LYS 1195 HG3 -0.02 -0.04 0.06 -0.04 1.46 1.42 2qomA1 LYS 1195 HD2 -0.03 0.10 -0.03 -0.04 1.69 1.69 2qomA1 LYS 1195 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.62 2qomA1 LYS 1195 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 2qomA1 LYS 1195 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2qomA1 ASP 1196 H -0.05 0.07 0.20 -0.55 8.40 8.08 2qomA1 ASP 1196 HA -0.09 0.12 0.76 -0.75 4.63 4.67 2qomA1 ASP 1196 HB2 -0.04 0.07 0.10 -0.04 2.71 2.80 2qomA1 ASP 1196 HB3 -0.04 0.02 0.12 -0.04 2.70 2.75 2qomA1 LYS 1197 H -0.04 0.86 0.19 -0.55 8.42 8.88 2qomA1 LYS 1197 HA -0.01 0.08 0.69 -0.75 4.32 4.32 2qomA1 LYS 1197 HB2 -0.07 0.06 -0.32 -0.04 1.87 1.50 2qomA1 LYS 1197 HB3 -0.08 -0.09 -0.33 -0.04 1.79 1.25 2qomA1 LYS 1197 HG2 -0.10 -0.09 -0.28 -0.04 1.46 0.95 2qomA1 LYS 1197 HG3 -0.04 -0.01 -0.37 -0.04 1.46 0.99 2qomA1 LYS 1197 HD2 0.02 0.19 -0.04 -0.04 1.69 1.82 2qomA1 LYS 1197 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 2qomA1 LYS 1197 HE2 -0.04 -0.08 -0.10 -0.04 2.99 2.73 2qomA1 LYS 1197 HE3 -0.05 -0.09 -0.15 -0.04 2.99 2.65 2qomA1 ASP 1198 H 0.03 0.14 0.13 -0.55 8.40 8.15 2qomA1 ASP 1198 HA 0.05 0.11 0.87 -0.75 4.63 4.91 2qomA1 ASP 1198 HB2 0.02 -0.03 0.13 -0.04 2.71 2.79 2qomA1 ASP 1198 HB3 -0.00 0.07 0.03 -0.04 2.70 2.76 2qomA1 TYR 1199 H -0.16 0.80 0.42 -0.55 8.29 8.80 2qomA1 TYR 1199 HA -0.02 0.17 0.62 -0.75 4.56 4.58 2qomA1 TYR 1199 HB2 -0.02 -0.00 -0.32 -0.04 3.06 2.67 2qomA1 TYR 1199 HB3 -0.04 0.19 -0.52 -0.04 2.98 2.57 2qomA1 TYR 1199 HD2 -0.05 0.02 -0.30 -0.04 7.15 6.78 2qomA1 TYR 1199 HE2 -0.07 -0.05 -0.15 -0.04 6.85 6.54 2qomA1 ASN 1200 H 0.12 0.42 0.13 -0.55 8.53 8.66 2qomA1 ASN 1200 HA -0.27 0.34 1.10 -0.75 4.76 5.18 2qomA1 ASN 1200 HB2 0.09 -0.08 0.25 -0.04 2.88 3.10 2qomA1 ASN 1200 HB3 -0.08 0.04 0.16 -0.04 2.79 2.87 2qomA1 ASN 1200 HD21 0.03 -0.01 -0.08 -0.04 7.03 6.92 2qomA1 ASN 1200 HD22 0.06 -0.00 -0.01 -0.04 7.74 7.75 2qomA1 PRO 1201 HA 0.13 0.13 0.75 -0.51 4.44 4.95 2qomA1 PRO 1201 HB2 0.17 0.04 -0.11 -0.04 2.28 2.34 2qomA1 PRO 1201 HB3 0.15 0.01 -0.02 -0.04 2.02 2.12 2qomA1 PRO 1201 HG2 0.01 -0.04 0.07 -0.04 2.03 2.03 2qomA1 PRO 1201 HG3 0.02 0.04 -0.06 -0.04 2.03 1.99 2qomA1 PRO 1201 HD2 -0.37 0.16 0.09 -0.04 3.68 3.52 2qomA1 PRO 1201 HD3 -0.35 0.08 -0.12 -0.04 3.65 3.22 2qomA1 LEU 1202 H 0.15 0.68 0.44 -0.55 8.37 9.10 2qomA1 LEU 1202 HA 0.29 0.25 0.99 -0.75 4.35 5.13 2qomA1 LEU 1202 HB2 0.28 0.05 0.14 -0.04 1.64 2.07 2qomA1 LEU 1202 HB3 0.15 -0.10 0.34 -0.04 1.64 1.99 2qomA1 LEU 1202 HG 0.13 -0.03 -0.14 -0.04 1.64 1.55 2qomA1 LEU 1202 HD13 0.18 0.05 0.04 -0.04 0.93 1.16 2qomA1 LEU 1202 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 2qomA1 ILE 1203 H 0.17 0.88 0.36 -0.55 8.25 9.11 2qomA1 ILE 1203 HA 0.15 0.24 1.32 -0.75 4.18 5.13 2qomA1 ILE 1203 HB 0.08 -0.04 0.10 -0.04 1.89 1.99 2qomA1 ILE 1203 HG12 0.12 -0.05 -0.40 -0.04 1.49 1.12 2qomA1 ILE 1203 HG13 0.12 0.01 -0.21 -0.04 1.21 1.09 2qomA1 ILE 1203 HG23 0.08 0.01 -0.13 -0.04 0.93 0.85 2qomA1 ILE 1203 HD13 0.05 0.01 -0.15 -0.04 0.88 0.74 2qomA1 GLY 1204 H 0.22 0.76 0.46 -0.55 8.43 9.32 2qomA1 GLY 1204 HA2 0.14 0.22 1.14 -0.51 4.01 5.00 2qomA1 GLY 1204 HA3 0.21 -0.04 0.37 -0.51 4.01 4.04 2qomA1 ARG 1205 H 0.14 0.73 0.50 -0.55 8.46 9.28 2qomA1 ARG 1205 HA 0.15 0.25 1.07 -0.75 4.34 5.06 2qomA1 ARG 1205 HB2 0.09 0.00 -0.14 -0.04 1.90 1.80 2qomA1 ARG 1205 HB3 0.09 -0.06 0.10 -0.04 1.80 1.89 2qomA1 ARG 1205 HG2 0.08 -0.04 -0.27 -0.04 1.67 1.40 2qomA1 ARG 1205 HG3 0.06 0.08 -0.04 -0.04 1.67 1.73 2qomA1 ARG 1205 HD2 0.05 -0.02 -0.22 -0.04 3.22 2.99 2qomA1 ARG 1205 HD3 0.05 0.01 -0.17 -0.04 3.22 3.07 2qomA1 THR 1206 H 0.16 0.61 0.42 -0.55 8.28 8.92 2qomA1 THR 1206 HA 0.11 0.28 0.82 -0.75 4.39 4.84 2qomA1 THR 1206 HB 0.14 0.02 0.17 -0.04 4.32 4.60 2qomA1 THR 1206 HG23 0.28 -0.03 0.08 -0.04 1.22 1.51 2qomA1 GLY 1207 H 0.08 0.66 0.45 -0.55 8.43 9.07 2qomA1 GLY 1207 HA2 0.03 0.02 0.72 -0.51 4.01 4.27 2qomA1 GLY 1207 HA3 0.04 0.07 0.55 -0.51 4.01 4.16 2qomA1 VAL 1208 H 0.02 0.73 0.48 -0.55 8.24 8.92 2qomA1 VAL 1208 HA 0.09 0.24 1.08 -0.75 4.13 4.79 2qomA1 VAL 1208 HB 0.03 -0.04 0.11 -0.04 2.12 2.18 2qomA1 VAL 1208 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.80 2qomA1 VAL 1208 HG23 0.05 -0.03 -0.10 -0.04 0.95 0.83 2qomA1 ASP 1209 H 0.15 0.58 0.29 -0.55 8.40 8.87 2qomA1 ASP 1209 HA 0.04 0.24 1.12 -0.75 4.63 5.28 2qomA1 ASP 1209 HB2 0.27 0.01 0.08 -0.04 2.71 3.03 2qomA1 ASP 1209 HB3 0.21 0.03 -0.09 -0.04 2.70 2.81 2qomA1 VAL 1210 H -0.11 0.79 0.46 -0.55 8.24 8.84 2qomA1 VAL 1210 HA -0.39 0.26 1.12 -0.75 4.13 4.37 2qomA1 VAL 1210 HB -0.27 0.04 0.10 -0.04 2.12 1.95 2qomA1 VAL 1210 HG13 -0.07 -0.02 -0.03 -0.04 0.97 0.81 2qomA1 VAL 1210 HG23 -0.12 -0.01 0.05 -0.04 0.95 0.83 2qomA1 GLY 1211 H -1.48 0.52 0.39 -0.55 8.43 7.31 2qomA1 GLY 1211 HA2 -0.53 0.24 1.04 -0.51 4.01 4.25 2qomA1 GLY 1211 HA3 -1.33 -0.00 0.33 -0.51 4.01 2.49 2qomA1 LYS 1212 H -0.22 0.60 0.37 -0.55 8.42 8.62 2qomA1 LYS 1212 HA -0.26 0.36 0.86 -0.75 4.32 4.53 2qomA1 LYS 1212 HB2 -0.20 -0.05 -0.03 -0.04 1.87 1.55 2qomA1 LYS 1212 HB3 -0.12 -0.04 0.10 -0.04 1.79 1.68 2qomA1 SER 1213 H -0.20 0.42 0.34 -0.55 8.46 8.47 2qomA1 SER 1213 HA 0.02 0.26 1.10 -0.75 4.49 5.12 2qomA1 SER 1213 HB2 -0.03 -0.01 -0.06 -0.04 3.95 3.81 2qomA1 SER 1213 HB3 0.09 -0.03 -0.07 -0.04 3.93 3.88 2qomA1 PHE 1214 H 0.22 0.42 0.37 -0.55 8.34 8.80 2qomA1 PHE 1214 HA 0.04 0.12 0.77 -0.75 4.62 4.80 2qomA1 PHE 1214 HB2 0.42 -0.02 0.11 -0.04 3.15 3.62 2qomA1 PHE 1214 HB3 0.38 -0.03 0.09 -0.04 3.06 3.47 2qomA1 PHE 1214 HD2 0.12 0.10 0.06 -0.04 7.28 7.51 2qomA1 PHE 1214 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.34 2qomA1 PHE 1214 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.23 2qomA1 SER 1215 H -0.20 0.25 0.19 -0.55 8.46 8.16 2qomA1 SER 1215 HA -1.36 0.19 1.02 -0.75 4.49 3.58 2qomA1 SER 1215 HB2 -0.32 -0.01 -0.02 -0.04 3.95 3.56 2qomA1 SER 1215 HB3 -0.41 0.16 0.05 -0.04 3.93 3.69 2qomA1 GLY 1216 H -2.22 0.58 0.25 -0.55 8.43 6.50 2qomA1 GLY 1216 HA2 -0.25 0.19 0.78 -0.51 4.01 4.23 2qomA1 GLY 1216 HA3 -0.45 -0.15 0.50 -0.51 4.01 3.41 2qomA1 LYS 1217 H -0.03 0.08 0.19 -0.55 8.42 8.10 2qomA1 LYS 1217 HA -0.11 0.26 0.80 -0.75 4.32 4.52 2qomA1 ASP 1218 H -0.02 -0.15 0.08 -0.55 8.40 7.77 2qomA1 ASP 1218 HA 0.02 0.26 0.92 -0.75 4.63 5.08 2qomA1 ASP 1218 HB2 0.25 -0.08 0.22 -0.04 2.71 3.06 2qomA1 ASP 1218 HB3 0.14 -0.05 0.09 -0.04 2.70 2.84 2qomA1 TRP 1219 H 0.17 -0.10 0.19 -0.55 7.97 7.68 2qomA1 TRP 1219 HA 0.02 0.42 0.77 -0.75 4.62 5.08 2qomA1 TRP 1219 HB2 0.04 0.10 0.08 -0.04 3.23 3.41 2qomA1 TRP 1219 HB3 0.04 -0.04 0.15 -0.04 3.23 3.33 2qomA1 TRP 1219 HD1 0.03 -0.06 0.18 -0.04 7.22 7.33 2qomA1 TRP 1219 HE1 0.03 0.03 0.08 -0.04 10.20 10.30 2qomA1 TRP 1219 HE3 0.05 0.08 -0.32 -0.04 7.59 7.37 2qomA1 TRP 1219 HZ2 0.05 0.06 -0.17 -0.04 7.44 7.34 2qomA1 TRP 1219 HZ3 0.14 0.06 -0.31 -0.04 7.13 6.97 2qomA1 TRP 1219 HH2 0.12 0.01 -0.16 -0.04 7.19 7.13 2qomA1 LYS 1220 H 0.11 0.66 0.48 -0.55 8.42 9.12 2qomA1 LYS 1220 HA -0.18 0.19 0.64 -0.75 4.32 4.22 2qomA1 LYS 1220 HB2 -0.11 0.06 -0.02 -0.04 1.87 1.76 2qomA1 LYS 1220 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.74 2qomA1 LYS 1220 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.39 2qomA1 LYS 1220 HG3 -0.16 -0.00 0.00 -0.04 1.46 1.26 2qomA1 VAL 1221 H 0.22 0.62 0.33 -0.55 8.24 8.86 2qomA1 VAL 1221 HA 0.10 0.34 1.03 -0.75 4.13 4.85 2qomA1 VAL 1221 HB 0.42 -0.03 0.12 -0.04 2.12 2.58 2qomA1 VAL 1221 HG13 0.13 -0.02 -0.21 -0.04 0.97 0.83 2qomA1 VAL 1221 HG23 0.17 -0.02 -0.07 -0.04 0.95 0.99 2qomA1 THR 1222 H 0.08 0.67 0.30 -0.55 8.28 8.77 2qomA1 THR 1222 HA 0.16 0.25 1.03 -0.75 4.39 5.08 2qomA1 THR 1222 HB 0.16 -0.09 0.17 -0.04 4.32 4.52 2qomA1 THR 1222 HG23 0.37 0.02 -0.30 -0.04 1.22 1.28 2qomA1 ALA 1223 H 0.21 0.36 0.36 -0.55 8.40 8.78 2qomA1 ALA 1223 HA 0.07 0.10 0.79 -0.75 4.34 4.55 2qomA1 ALA 1223 HB3 0.12 -0.01 0.16 -0.04 1.41 1.64 2qomA1 ARG 1224 H 0.02 0.70 0.53 -0.55 8.46 9.16 2qomA1 ARG 1224 HA -0.14 0.21 0.88 -0.75 4.34 4.54 2qomA1 ARG 1224 HB2 -0.01 0.02 0.02 -0.04 1.90 1.88 2qomA1 ARG 1224 HB3 0.07 0.01 -0.23 -0.04 1.80 1.60 2qomA1 ARG 1224 HG2 0.05 0.16 -0.22 -0.04 1.67 1.62 2qomA1 ARG 1224 HG3 0.06 -0.09 -0.31 -0.04 1.67 1.29 2qomA1 ARG 1224 HD2 0.23 0.02 -0.26 -0.04 3.22 3.16 2qomA1 ARG 1224 HD3 0.08 0.01 -0.34 -0.04 3.22 2.93 2qomA1 ALA 1225 H -0.10 0.69 0.46 -0.55 8.40 8.91 2qomA1 ALA 1225 HA 0.01 0.13 0.69 -0.75 4.34 4.41 2qomA1 ALA 1225 HB3 -0.02 0.01 0.16 -0.04 1.41 1.51 2qomA1 GLY 1226 H 0.01 0.61 0.40 -0.55 8.43 8.90 2qomA1 GLY 1226 HA2 0.01 0.21 1.12 -0.51 4.01 4.83 2qomA1 GLY 1226 HA3 0.03 -0.03 0.32 -0.51 4.01 3.82 2qomA1 LEU 1227 H -0.01 0.46 0.45 -0.55 8.37 8.73 2qomA1 LEU 1227 HA -0.04 0.41 0.90 -0.75 4.35 4.86 2qomA1 LEU 1227 HB2 -0.04 -0.06 0.18 -0.04 1.64 1.68 2qomA1 LEU 1227 HB3 -0.10 -0.00 0.19 -0.04 1.64 1.68 2qomA1 LEU 1227 HG -0.03 -0.02 -0.09 -0.04 1.64 1.46 2qomA1 LEU 1227 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.86 2qomA1 LEU 1227 HD23 -0.04 0.05 0.20 -0.04 0.89 1.05 2qomA1 GLY 1228 H -0.13 0.48 0.44 -0.55 8.43 8.67 2qomA1 GLY 1228 HA2 -0.08 0.05 0.71 -0.51 4.01 4.18 2qomA1 GLY 1228 HA3 -0.02 0.04 0.50 -0.51 4.01 4.01 2qomA1 TYR 1229 H 0.07 0.78 0.53 -0.55 8.29 9.13 2qomA1 TYR 1229 HA -0.12 0.24 1.16 -0.75 4.56 5.08 2qomA1 TYR 1229 HB2 0.00 -0.02 0.21 -0.04 3.06 3.21 2qomA1 TYR 1229 HB3 -0.47 0.02 0.06 -0.04 2.98 2.54 2qomA1 TYR 1229 HD2 0.00 0.09 0.07 -0.04 7.15 7.27 2qomA1 TYR 1229 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.81 2qomA1 GLN 1230 H -0.19 0.56 0.39 -0.55 8.47 8.68 2qomA1 GLN 1230 HA -0.11 0.31 1.17 -0.75 4.36 4.98 2qomA1 GLN 1230 HB2 -0.01 -0.04 -0.14 -0.04 2.15 1.93 2qomA1 GLN 1230 HB3 -0.03 -0.10 0.02 -0.04 2.02 1.88 2qomA1 GLN 1230 HG2 0.05 0.00 -0.19 -0.04 2.40 2.22 2qomA1 GLN 1230 HG3 0.06 0.14 0.02 -0.04 2.39 2.57 2qomA1 GLN 1230 HE21 0.04 -0.01 -0.18 -0.04 6.97 6.77 2qomA1 GLN 1230 HE22 0.05 0.04 -0.20 -0.04 7.69 7.54 2qomA1 PHE 1231 H 0.19 0.75 0.47 -0.55 8.34 9.20 2qomA1 PHE 1231 HA 0.07 0.29 1.18 -0.75 4.62 5.40 2qomA1 PHE 1231 HB2 0.05 -0.07 0.04 -0.04 3.15 3.13 2qomA1 PHE 1231 HB3 0.04 0.05 0.16 -0.04 3.06 3.27 2qomA1 PHE 1231 HD2 0.03 0.04 -0.02 -0.04 7.28 7.30 2qomA1 PHE 1231 HE2 -0.02 0.01 -0.09 -0.04 7.38 7.23 2qomA1 PHE 1231 HZ -0.08 0.00 -0.06 -0.04 7.32 7.14 2qomA1 ASP 1232 H 0.18 0.42 0.37 -0.55 8.40 8.83 2qomA1 ASP 1232 HA 0.16 0.33 0.97 -0.75 4.63 5.33 2qomA1 ASP 1232 HB2 0.11 -0.01 -0.13 -0.04 2.71 2.64 2qomA1 ASP 1232 HB3 0.11 0.03 0.06 -0.04 2.70 2.86 2qomA1 LEU 1233 H 0.13 0.86 0.43 -0.55 8.37 9.24 2qomA1 LEU 1233 HA 0.08 0.31 1.03 -0.75 4.35 5.02 2qomA1 LEU 1233 HB2 0.08 -0.02 0.07 -0.04 1.64 1.73 2qomA1 LEU 1233 HB3 0.10 -0.02 0.26 -0.04 1.64 1.94 2qomA1 LEU 1233 HG 0.06 0.02 0.04 -0.04 1.64 1.71 2qomA1 LEU 1233 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 2qomA1 LEU 1233 HD23 0.07 -0.01 -0.25 -0.04 0.89 0.67 2qomA1 LEU 1234 H 0.07 0.79 0.25 -0.55 8.37 8.94 2qomA1 LEU 1234 HA 0.15 0.09 0.73 -0.75 4.35 4.57 2qomA1 LEU 1234 HB2 0.03 -0.06 0.21 -0.04 1.64 1.78 2qomA1 LEU 1234 HB3 0.10 0.01 -0.06 -0.04 1.64 1.65 2qomA1 LEU 1234 HG 0.07 0.07 -0.15 -0.04 1.64 1.59 2qomA1 LEU 1234 HD13 0.01 0.03 -0.08 -0.04 0.93 0.85 2qomA1 LEU 1234 HD23 0.15 0.00 -0.24 -0.04 0.89 0.76 2qomA1 ALA 1235 H 0.13 0.58 -0.00 -0.55 8.40 8.57 2qomA1 ALA 1235 HA 0.07 -0.02 0.42 -0.75 4.34 4.06 2qomA1 ALA 1235 HB3 0.11 0.02 0.16 -0.04 1.41 1.67 2qomA1 ASN 1236 H 0.04 0.11 0.30 -0.55 8.53 8.42 2qomA1 ASN 1236 HA 0.01 -0.10 0.36 -0.75 4.76 4.28 2qomA1 ASN 1236 HB2 0.07 0.23 0.18 -0.04 2.88 3.31 2qomA1 ASN 1236 HB3 0.03 -0.00 0.18 -0.04 2.79 2.95 2qomA1 ASN 1236 HD21 0.04 -0.01 -0.06 -0.04 7.03 6.96 2qomA1 ASN 1236 HD22 0.06 0.09 -0.09 -0.04 7.74 7.76 2qomA1 GLY 1237 H -0.21 0.18 -0.11 -0.55 8.43 7.75 2qomA1 GLY 1237 HA2 -0.05 0.36 0.11 -0.51 4.01 3.92 2qomA1 GLY 1237 HA3 -0.03 -0.13 0.40 -0.51 4.01 3.74 2qomA1 GLU 1238 H -0.04 0.13 0.07 -0.55 8.60 8.21 2qomA1 GLU 1238 HA -0.06 0.05 0.20 -0.75 4.29 3.73 2qomA1 GLU 1238 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.10 2qomA1 GLU 1238 HB3 -0.03 0.01 0.09 -0.04 1.99 2.02 2qomA1 GLU 1238 HG2 -0.02 0.07 -0.18 -0.04 2.34 2.17 2qomA1 GLU 1238 HG3 -0.02 -0.05 0.09 -0.04 2.34 2.32 2qomA1 THR 1239 H -0.09 0.01 -0.51 -0.55 8.28 7.13 2qomA1 THR 1239 HA -0.05 0.19 0.47 -0.75 4.39 4.24 2qomA1 THR 1239 HB -0.04 -0.05 -0.06 -0.04 4.32 4.13 2qomA1 THR 1239 HG23 -0.07 -0.01 -0.19 -0.04 1.22 0.91 2qomA1 VAL 1240 H -0.22 0.23 -0.19 -0.55 8.24 7.50 2qomA1 VAL 1240 HA -0.25 0.11 0.44 -0.75 4.13 3.68 2qomA1 VAL 1240 HB -0.50 0.03 0.02 -0.04 2.12 1.63 2qomA1 VAL 1240 HG13 -0.44 0.03 -0.11 -0.04 0.97 0.41 2qomA1 VAL 1240 HG23 -0.90 -0.03 -0.08 -0.04 0.95 -0.09 2qomA1 LEU 1241 H -0.29 0.72 0.41 -0.55 8.37 8.67 2qomA1 LEU 1241 HA -0.21 0.06 0.36 -0.75 4.35 3.80 2qomA1 LEU 1241 HB2 -0.77 -0.02 -0.05 -0.04 1.64 0.77 2qomA1 LEU 1241 HB3 -0.56 0.14 -0.05 -0.04 1.64 1.13 2qomA1 LEU 1241 HG -0.45 -0.12 -0.45 -0.04 1.64 0.58 2qomA1 LEU 1241 HD13 -0.65 0.00 -0.30 -0.04 0.93 -0.06 2qomA1 LEU 1241 HD23 -1.12 -0.01 -0.25 -0.04 0.89 -0.53 2qomA1 ARG 1242 H -0.15 0.15 0.07 -0.55 8.46 7.98 2qomA1 ARG 1242 HA -0.17 0.11 0.60 -0.75 4.34 4.13 2qomA1 ARG 1242 HB2 -0.15 0.03 -0.04 -0.04 1.90 1.70 2qomA1 ARG 1242 HB3 -0.10 -0.04 -0.02 -0.04 1.80 1.59 2qomA1 ARG 1242 HG2 -0.38 0.13 -0.11 -0.04 1.67 1.26 2qomA1 ARG 1242 HG3 -0.32 -0.10 -0.51 -0.04 1.67 0.70 2qomA1 ARG 1242 HD2 -1.84 0.00 -0.25 -0.04 3.22 1.09 2qomA1 ARG 1242 HD3 -1.02 -0.03 -0.61 -0.04 3.22 1.53 2qomA1 ASP 1243 H -0.09 0.07 0.03 -0.55 8.40 7.86 2qomA1 ASP 1243 HA -0.23 0.26 0.66 -0.75 4.63 4.56 2qomA1 ASP 1243 HB2 0.08 -0.05 0.03 -0.04 2.71 2.74 2qomA1 ASP 1243 HB3 -0.04 0.10 -0.24 -0.04 2.70 2.48 2qomA1 ALA 1244 H 0.10 0.22 -0.06 -0.55 8.40 8.11 2qomA1 ALA 1244 HA 0.24 0.21 0.51 -0.75 4.34 4.54 2qomA1 ALA 1244 HB3 0.14 0.04 -0.32 -0.04 1.41 1.23 2qomA1 SER 1245 H -0.02 -0.01 -0.51 -0.55 8.46 7.38 2qomA1 SER 1245 HA -0.12 0.18 0.10 -0.75 4.49 3.90 2qomA1 SER 1245 HB2 -0.28 0.03 -0.09 -0.04 3.95 3.57 2qomA1 SER 1245 HB3 -0.19 -0.10 -0.09 -0.04 3.93 3.51 2qomA1 GLY 1246 H -0.01 0.10 -0.49 -0.55 8.43 7.49 2qomA1 GLY 1246 HA2 -0.05 0.02 -0.00 -0.51 4.01 3.46 2qomA1 GLY 1246 HA3 -0.11 0.18 0.44 -0.51 4.01 4.02 2qomA1 GLU 1247 H -0.11 -0.09 -0.41 -0.55 8.60 7.44 2qomA1 GLU 1247 HA -0.06 0.24 1.48 -0.75 4.29 5.19 2qomA1 GLU 1247 HB2 0.04 -0.05 -0.10 -0.04 2.09 1.93 2qomA1 GLU 1247 HB3 0.07 0.03 -0.16 -0.04 1.99 1.88 2qomA1 GLU 1247 HG2 -0.17 0.03 -0.73 -0.04 2.34 1.43 2qomA1 GLU 1247 HG3 -0.29 -0.03 -0.28 -0.04 2.34 1.70 2qomA1 LYS 1248 H -0.02 0.12 -0.04 -0.55 8.42 7.94 2qomA1 LYS 1248 HA -0.05 0.10 0.61 -0.75 4.32 4.23 2qomA1 LYS 1248 HB2 -0.18 0.01 -0.03 -0.04 1.87 1.63 2qomA1 LYS 1248 HB3 -0.16 0.03 -0.09 -0.04 1.79 1.54 2qomA1 LYS 1248 HG2 -0.16 -0.04 -0.22 -0.04 1.46 1.00 2qomA1 LYS 1248 HG3 -0.11 -0.13 -0.03 -0.04 1.46 1.15 2qomA1 ARG 1249 H -0.12 0.20 -0.17 -0.55 8.46 7.81 2qomA1 ARG 1249 HA -0.41 0.20 0.50 -0.75 4.34 3.88 2qomA1 ARG 1249 HB2 -0.38 0.02 -0.19 -0.04 1.90 1.31 2qomA1 ARG 1249 HB3 -0.35 -0.05 -0.05 -0.04 1.80 1.31 2qomA1 ARG 1249 HG2 0.06 -0.01 -0.22 -0.04 1.67 1.46 2qomA1 ARG 1249 HG3 -0.15 -0.02 -0.64 -0.04 1.67 0.82 2qomA1 ARG 1249 HD2 -0.38 0.12 -0.32 -0.04 3.22 2.60 2qomA1 ARG 1249 HD3 -1.65 -0.08 -0.26 -0.04 3.22 1.20 2qomA1 ILE 1250 H -0.14 0.21 -0.18 -0.55 8.25 7.60 2qomA1 ILE 1250 HA -0.02 0.15 0.77 -0.75 4.18 4.32 2qomA1 ILE 1250 HB 0.03 0.09 -0.10 -0.04 1.89 1.87 2qomA1 ILE 1250 HG12 -0.04 -0.10 -0.19 -0.04 1.49 1.12 2qomA1 ILE 1250 HG13 -0.00 0.14 -0.68 -0.04 1.21 0.63 2qomA1 ILE 1250 HG23 0.09 -0.03 -0.42 -0.04 0.93 0.52 2qomA1 ILE 1250 HD13 0.03 -0.00 -0.34 -0.04 0.88 0.53 2qomA1 LYS 1251 H 0.01 0.10 0.10 -0.55 8.42 8.07 2qomA1 LYS 1251 HA -0.03 0.19 0.81 -0.75 4.32 4.54 2qomA1 LYS 1251 HB2 0.02 -0.04 0.15 -0.04 1.87 1.96 2qomA1 LYS 1251 HB3 0.01 0.03 0.04 -0.04 1.79 1.82 2qomA1 LYS 1251 HG2 0.00 0.09 -0.01 -0.04 1.46 1.50 2qomA1 LYS 1251 HG3 0.02 -0.06 -0.04 -0.04 1.46 1.34 2qomA1 GLY 1252 H -0.03 0.27 0.13 -0.55 8.43 8.25 2qomA1 GLY 1252 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 2qomA1 GLY 1252 HA3 0.00 0.09 0.64 -0.51 4.01 4.23 2qomA1 GLU 1253 H 0.01 0.07 0.20 -0.55 8.60 8.34 2qomA1 GLU 1253 HA 0.01 0.27 0.90 -0.75 4.29 4.71 2qomA1 GLU 1253 HB2 0.03 -0.06 0.12 -0.04 2.09 2.14 2qomA1 GLU 1253 HB3 0.00 0.15 0.06 -0.04 1.99 2.16 2qomA1 GLU 1253 HG2 -0.00 -0.11 -0.07 -0.04 2.34 2.12 2qomA1 GLU 1253 HG3 0.02 0.05 0.06 -0.04 2.34 2.42 2qomA1 LYS 1254 H 0.04 0.11 0.18 -0.55 8.42 8.20 2qomA1 LYS 1254 HA 0.08 0.44 1.20 -0.75 4.32 5.28 2qomA1 LYS 1254 HB2 0.05 -0.04 0.12 -0.04 1.87 1.96 2qomA1 LYS 1254 HB3 0.07 0.05 0.07 -0.04 1.79 1.94 2qomA1 ASP 1255 H 0.12 0.46 0.38 -0.55 8.40 8.81 2qomA1 ASP 1255 HA 0.09 0.08 0.54 -0.75 4.63 4.60 2qomA1 ASP 1255 HB2 0.09 0.10 -0.23 -0.04 2.71 2.64 2qomA1 ASP 1255 HB3 0.11 0.00 -0.05 -0.04 2.70 2.72 2qomA1 SER 1256 H 0.09 0.20 0.25 -0.55 8.46 8.46 2qomA1 SER 1256 HA -0.02 0.33 0.98 -0.75 4.49 5.03 2qomA1 SER 1256 HB2 -0.04 0.05 0.04 -0.04 3.95 3.96 2qomA1 SER 1256 HB3 0.24 0.02 0.03 -0.04 3.93 4.17 2qomA1 ARG 1257 H -0.08 0.59 0.41 -0.55 8.46 8.83 2qomA1 ARG 1257 HA 0.11 0.27 0.95 -0.75 4.34 4.91 2qomA1 ARG 1257 HB2 0.03 -0.03 0.04 -0.04 1.90 1.90 2qomA1 ARG 1257 HB3 0.04 0.03 0.00 -0.04 1.80 1.83 2qomA1 ARG 1257 HG2 0.05 -0.02 0.03 -0.04 1.67 1.68 2qomA1 ARG 1257 HG3 0.08 -0.13 -0.26 -0.04 1.67 1.32 2qomA1 ARG 1257 HD2 0.08 -0.02 -0.12 -0.04 3.22 3.12 2qomA1 ARG 1257 HD3 0.05 -0.12 -0.05 -0.04 3.22 3.06 2qomA1 MET 1258 H 0.18 0.57 0.42 -0.55 8.47 9.10 2qomA1 MET 1258 HA 0.08 0.23 1.16 -0.75 4.52 5.23 2qomA1 MET 1258 HB2 0.36 0.00 0.15 -0.04 2.15 2.63 2qomA1 MET 1258 HB3 0.19 -0.09 0.19 -0.04 2.03 2.28 2qomA1 MET 1258 HG2 -0.06 0.11 -0.00 -0.04 2.63 2.63 2qomA1 MET 1258 HG3 -0.22 0.02 0.15 -0.04 2.56 2.46 2qomA1 MET 1258 HE3 0.04 -0.01 -0.10 -0.04 2.10 1.99 2qomA1 LEU 1259 H -0.06 0.76 0.31 -0.55 8.37 8.83 2qomA1 LEU 1259 HA -0.00 0.19 0.96 -0.75 4.35 4.74 2qomA1 LEU 1259 HB2 -0.02 -0.08 -0.07 -0.04 1.64 1.43 2qomA1 LEU 1259 HB3 0.01 0.04 -0.17 -0.04 1.64 1.48 2qomA1 LEU 1259 HG 0.00 -0.04 -0.33 -0.04 1.64 1.23 2qomA1 LEU 1259 HD13 0.02 0.00 -0.25 -0.04 0.93 0.67 2qomA1 LEU 1259 HD23 0.02 0.02 -0.18 -0.04 0.89 0.70 2qomA1 MET 1260 H -0.00 0.64 0.41 -0.55 8.47 8.98 2qomA1 MET 1260 HA -0.01 0.24 1.02 -0.75 4.52 5.02 2qomA1 MET 1260 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.17 2qomA1 MET 1260 HB3 -0.01 0.00 0.08 -0.04 2.03 2.07 2qomA1 MET 1260 HG2 -0.01 0.01 -0.07 -0.04 2.63 2.52 2qomA1 MET 1260 HG3 -0.02 -0.08 -0.40 -0.04 2.56 2.02 2qomA1 MET 1260 HE3 -0.02 -0.00 -0.05 -0.04 2.10 1.98 2qomA1 SER 1261 H 0.01 0.53 0.40 -0.55 8.46 8.85 2qomA1 SER 1261 HA 0.05 0.30 0.83 -0.75 4.49 4.92 2qomA1 SER 1261 HB2 0.04 -0.02 -0.01 -0.04 3.95 3.92 2qomA1 SER 1261 HB3 0.04 0.02 -0.20 -0.04 3.93 3.74 2qomA1 VAL 1262 H 0.08 0.49 0.36 -0.55 8.24 8.62 2qomA1 VAL 1262 HA 0.04 0.20 0.93 -0.75 4.13 4.55 2qomA1 VAL 1262 HB 0.05 0.04 0.02 -0.04 2.12 2.18 2qomA1 VAL 1262 HG13 0.15 -0.01 0.06 -0.04 0.97 1.13 2qomA1 VAL 1262 HG23 0.06 0.02 0.06 -0.04 0.95 1.05 2qomA1 GLY 1263 H 0.04 0.76 0.43 -0.55 8.43 9.11 2qomA1 GLY 1263 HA2 0.01 0.00 0.61 -0.51 4.01 4.13 2qomA1 GLY 1263 HA3 -0.01 0.14 0.49 -0.51 4.01 4.11 2qomA1 LEU 1264 H -0.03 0.58 0.41 -0.55 8.37 8.79 2qomA1 LEU 1264 HA 0.02 0.35 1.02 -0.75 4.35 4.99 2qomA1 LEU 1264 HB2 -0.04 -0.11 0.15 -0.04 1.64 1.59 2qomA1 LEU 1264 HB3 -0.06 0.01 -0.04 -0.04 1.64 1.51 2qomA1 LEU 1264 HG 0.04 0.04 -0.11 -0.04 1.64 1.57 2qomA1 LEU 1264 HD13 0.05 -0.01 -0.28 -0.04 0.93 0.65 2qomA1 LEU 1264 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.86 2qomA1 ASN 1265 H 0.00 0.49 0.25 -0.55 8.53 8.73 2qomA1 ASN 1265 HA -0.15 0.16 0.76 -0.75 4.76 4.77 2qomA1 ASN 1265 HB2 0.02 -0.05 0.21 -0.04 2.88 3.01 2qomA1 ASN 1265 HB3 -0.08 0.06 0.02 -0.04 2.79 2.76 2qomA1 ASN 1265 HD21 -0.07 0.00 -0.21 -0.04 7.03 6.71 2qomA1 ASN 1265 HD22 -0.09 0.05 0.11 -0.04 7.74 7.77 2qomA1 ALA 1266 H -0.54 0.75 0.35 -0.55 8.40 8.41 2qomA1 ALA 1266 HA -0.15 0.22 1.05 -0.75 4.34 4.70 2qomA1 ALA 1266 HB3 -1.03 -0.02 0.14 -0.04 1.41 0.45 2qomA1 GLU 1267 H 0.02 0.36 0.32 -0.55 8.60 8.76 2qomA1 GLU 1267 HA -0.03 0.14 0.85 -0.75 4.29 4.49 2qomA1 GLU 1267 HB2 -0.04 0.01 -0.26 -0.04 2.09 1.76 2qomA1 GLU 1267 HB3 -0.00 -0.17 0.20 -0.04 1.99 1.98 2qomA1 GLU 1267 HG2 -0.02 0.09 -0.16 -0.04 2.34 2.21 2qomA1 GLU 1267 HG3 -0.04 0.04 -0.05 -0.04 2.34 2.26 2qomA1 ILE 1268 H 0.04 0.82 0.29 -0.55 8.25 8.85 2qomA1 ILE 1268 HA 0.14 0.07 0.97 -0.75 4.18 4.60 2qomA1 ILE 1268 HB 0.11 0.07 0.15 -0.04 1.89 2.19 2qomA1 ILE 1268 HG12 0.20 0.01 -0.05 -0.04 1.49 1.61 2qomA1 ILE 1268 HG13 0.20 -0.06 -0.28 -0.04 1.21 1.03 2qomA1 ILE 1268 HG23 0.12 -0.04 -0.08 -0.04 0.93 0.89 2qomA1 ILE 1268 HD13 0.22 -0.01 -0.05 -0.04 0.88 1.00 2qomA1 ARG 1269 H 0.09 0.12 0.01 -0.55 8.46 8.13 2qomA1 ARG 1269 HA 0.04 0.09 0.43 -0.75 4.34 4.15 2qomA1 ARG 1269 HB2 0.06 -0.01 -0.01 -0.04 1.90 1.90 2qomA1 ARG 1269 HB3 0.04 -0.04 0.26 -0.04 1.80 2.02 2qomA1 ARG 1269 HG2 0.05 0.06 0.11 -0.04 1.67 1.85 2qomA1 ARG 1269 HG3 0.08 -0.07 0.07 -0.04 1.67 1.71 2qomA1 ARG 1269 HD2 0.05 0.02 0.05 -0.04 3.22 3.30 2qomA1 ARG 1269 HD3 0.06 -0.01 0.03 -0.04 3.22 3.26 2qomA1 ASP 1270 H 0.02 -0.03 0.31 -0.55 8.40 8.16 2qomA1 ASP 1270 HA -0.00 0.32 1.02 -0.75 4.63 5.21 2qomA1 ASP 1270 HB2 0.01 -0.07 0.09 -0.04 2.71 2.70 2qomA1 ASP 1270 HB3 -0.00 0.04 0.08 -0.04 2.70 2.78 2qomA1 ASN 1271 H 0.01 -0.06 0.27 -0.55 8.53 8.20 2qomA1 ASN 1271 HA -0.05 0.42 1.08 -0.75 4.76 5.45 2qomA1 ASN 1271 HB2 -0.01 -0.11 0.18 -0.04 2.88 2.91 2qomA1 ASN 1271 HB3 -0.23 -0.02 0.13 -0.04 2.79 2.64 2qomA1 ASN 1271 HD21 -0.01 -0.18 0.07 -0.04 7.03 6.87 2qomA1 ASN 1271 HD22 -0.23 0.12 0.11 -0.04 7.74 7.69 2qomA1 VAL 1272 H 0.01 0.21 0.22 -0.55 8.24 8.13 2qomA1 VAL 1272 HA -0.08 0.39 0.85 -0.75 4.13 4.54 2qomA1 VAL 1272 HB 0.06 -0.03 0.20 -0.04 2.12 2.31 2qomA1 VAL 1272 HG13 -0.14 -0.01 -0.15 -0.04 0.97 0.62 2qomA1 VAL 1272 HG23 0.18 -0.02 -0.03 -0.04 0.95 1.04 2qomA1 ARG 1273 H -0.20 0.69 0.48 -0.55 8.46 8.87 2qomA1 ARG 1273 HA -0.07 0.09 0.87 -0.75 4.34 4.48 2qomA1 ARG 1273 HB2 -0.11 -0.01 0.14 -0.04 1.90 1.88 2qomA1 ARG 1273 HB3 -0.12 0.04 0.14 -0.04 1.80 1.83 2qomA1 ARG 1273 HG2 -0.06 -0.04 -0.02 -0.04 1.67 1.50 2qomA1 ARG 1273 HG3 -0.07 0.03 -0.25 -0.04 1.67 1.34 2qomA1 ARG 1273 HD2 -0.11 0.09 -0.02 -0.04 3.22 3.14 2qomA1 ARG 1273 HD3 -0.10 -0.05 -0.02 -0.04 3.22 3.01 2qomA1 PHE 1274 H -0.19 0.43 0.20 -0.55 8.34 8.23 2qomA1 PHE 1274 HA -0.07 0.08 0.48 -0.75 4.62 4.36 2qomA1 PHE 1274 HB2 0.10 0.21 0.17 -0.04 3.15 3.58 2qomA1 PHE 1274 HB3 -0.10 -0.01 -0.17 -0.04 3.06 2.73 2qomA1 PHE 1274 HD2 0.02 0.02 -0.19 -0.04 7.28 7.09 2qomA1 PHE 1274 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.32 2qomA1 PHE 1274 HZ 0.04 0.00 -0.03 -0.04 7.32 7.29 2qomA1 GLY 1275 H 0.17 0.29 0.17 -0.55 8.43 8.52 2qomA1 GLY 1275 HA2 -0.16 0.06 0.96 -0.51 4.01 4.37 2qomA1 GLY 1275 HA3 -0.07 0.07 0.31 -0.51 4.01 3.81 2qomA1 LEU 1276 H -0.03 0.16 0.35 -0.55 8.37 8.30 2qomA1 LEU 1276 HA -0.04 0.35 1.01 -0.75 4.35 4.92 2qomA1 LEU 1276 HB2 0.09 -0.03 0.09 -0.04 1.64 1.75 2qomA1 LEU 1276 HB3 -0.02 -0.10 0.21 -0.04 1.64 1.69 2qomA1 LEU 1276 HG -0.54 0.04 -0.06 -0.04 1.64 1.04 2qomA1 LEU 1276 HD13 -0.17 0.03 -0.01 -0.04 0.93 0.75 2qomA1 LEU 1276 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.73 2qomA1 GLU 1277 H -0.19 0.75 0.50 -0.55 8.60 9.12 2qomA1 GLU 1277 HA -0.12 0.15 0.73 -0.75 4.29 4.30 2qomA1 GLU 1277 HB2 -0.04 0.02 0.02 -0.04 2.09 2.05 2qomA1 GLU 1277 HB3 -0.01 -0.03 -0.13 -0.04 1.99 1.77 2qomA1 GLU 1277 HG2 -0.03 0.12 -0.49 -0.04 2.34 1.89 2qomA1 GLU 1277 HG3 -0.01 -0.03 -0.30 -0.04 2.34 1.96 2qomA1 PHE 1278 H 0.04 0.72 0.40 -0.55 8.34 8.95 2qomA1 PHE 1278 HA 0.02 0.00 1.13 -0.75 4.62 5.01 2qomA1 PHE 1278 HB2 0.01 0.00 0.25 -0.04 3.15 3.37 2qomA1 PHE 1278 HB3 0.00 0.00 0.11 -0.04 3.06 3.13 2qomA1 PHE 1278 HD2 0.01 0.07 0.09 -0.04 7.28 7.41 2qomA1 PHE 1278 HE2 0.02 -0.03 -0.00 -0.04 7.38 7.32 2qomA1 PHE 1278 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.26 2qomA1 GLU 1279 H 0.14 0.55 0.30 -0.55 8.60 9.04 2qomA1 GLU 1279 HA 0.07 0.31 1.13 -0.75 4.29 5.04 2qomA1 GLU 1279 HB2 0.07 -0.03 -0.08 -0.04 2.09 2.01 2qomA1 GLU 1279 HB3 0.05 0.02 0.04 -0.04 1.99 2.06 2qomA1 LYS 1280 H 0.02 0.56 0.36 -0.55 8.42 8.81 2qomA1 LYS 1280 HA -0.01 0.11 0.34 -0.75 4.32 4.01 2qomA1 LYS 1280 HB2 -0.01 0.09 -0.20 -0.04 1.87 1.72 2qomA1 LYS 1280 HB3 -0.02 -0.08 -0.08 -0.04 1.79 1.57 2qomA1 LYS 1280 HG2 -0.06 0.04 0.05 -0.04 1.46 1.45 2qomA1 LYS 1280 HG3 -0.05 0.15 0.21 -0.04 1.46 1.72 2qomA1 LYS 1280 HD2 -0.05 0.02 0.05 -0.04 1.69 1.66 2qomA1 LYS 1280 HD3 -0.05 -0.10 -0.02 -0.04 1.68 1.47 2qomA1 SER 1281 H -0.06 0.69 0.36 -0.55 8.46 8.90 2qomA1 SER 1281 HA -0.03 0.30 1.03 -0.75 4.49 5.03 2qomA1 SER 1281 HB2 -0.00 0.08 0.15 -0.04 3.95 4.13 2qomA1 SER 1281 HB3 -0.01 -0.08 -0.08 -0.04 3.93 3.72 2qomA1 ALA 1282 H -0.04 0.39 0.44 -0.55 8.40 8.64 2qomA1 ALA 1282 HA -0.26 0.16 0.81 -0.75 4.34 4.30 2qomA1 ALA 1282 HB3 -0.66 0.03 0.02 -0.04 1.41 0.76 2qomA1 PHE 1283 H -0.33 0.21 0.19 -0.55 8.34 7.85 2qomA1 PHE 1283 HA 0.02 0.04 0.38 -0.75 4.62 4.31 2qomA1 PHE 1283 HB2 0.05 0.14 0.11 -0.04 3.15 3.41 2qomA1 PHE 1283 HB3 0.04 0.01 0.19 -0.04 3.06 3.25 2qomA1 PHE 1283 HD2 0.04 0.03 -0.03 -0.04 7.28 7.28 2qomA1 PHE 1283 HE2 0.02 0.01 -0.01 -0.04 7.38 7.37 2qomA1 PHE 1283 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 2qomA1 GLY 1284 H 0.04 -0.05 -0.50 -0.55 8.43 7.37 2qomA1 GLY 1284 HA2 0.10 0.21 0.69 -0.51 4.01 4.50 2qomA1 GLY 1284 HA3 0.08 0.15 0.25 -0.51 4.01 3.97 2qomA1 LYS 1285 H 0.11 0.03 0.21 -0.55 8.42 8.22 2qomA1 LYS 1285 HA 0.09 0.12 0.72 -0.75 4.32 4.49 2qomA1 LYS 1285 HB2 0.11 -0.05 0.17 -0.04 1.87 2.06 2qomA1 LYS 1285 HB3 0.10 -0.06 0.08 -0.04 1.79 1.87 2qomA1 LYS 1285 HG2 0.07 -0.01 0.12 -0.04 1.46 1.60 2qomA1 LYS 1285 HG3 0.08 0.01 0.12 -0.04 1.46 1.63 2qomA1 LYS 1285 HD2 0.06 -0.02 0.12 -0.04 1.69 1.81 2qomA1 LYS 1285 HD3 0.07 0.05 0.24 -0.04 1.68 2.00 2qomA1 LYS 1285 HE2 0.06 -0.13 0.09 -0.04 2.99 2.97 2qomA1 LYS 1285 HE3 0.05 -0.08 0.12 -0.04 2.99 3.04 2qomA1 TYR 1286 H 0.22 0.02 0.01 -0.55 8.29 7.99 2qomA1 TYR 1286 HA 0.12 0.33 0.64 -0.75 4.56 4.89 2qomA1 TYR 1286 HB2 0.14 0.11 -0.14 -0.04 3.06 3.12 2qomA1 TYR 1286 HB3 0.09 -0.07 -0.12 -0.04 2.98 2.85 2qomA1 TYR 1286 HD2 0.21 0.02 -0.35 -0.04 7.15 7.00 2qomA1 TYR 1286 HE2 0.08 0.01 -0.34 -0.04 6.85 6.56 2qomA1 ASN 1287 H -0.78 0.28 0.03 -0.55 8.53 7.51 2qomA1 ASN 1287 HA -0.19 0.06 0.72 -0.75 4.76 4.60 2qomA1 ASN 1287 HB2 -0.17 0.13 -0.06 -0.04 2.88 2.74 2qomA1 ASN 1287 HB3 -0.16 0.14 -0.23 -0.04 2.79 2.49 2qomA1 ASN 1287 HD21 -0.03 -0.12 -0.09 -0.04 7.03 6.74 2qomA1 ASN 1287 HD22 -0.06 0.11 -0.20 -0.04 7.74 7.56 2qomA1 VAL 1288 H -0.13 0.13 0.03 -0.55 8.24 7.71 2qomA1 VAL 1288 HA -0.11 0.09 0.70 -0.75 4.13 4.05 2qomA1 VAL 1288 HB -0.00 -0.09 -0.02 -0.04 2.12 1.96 2qomA1 VAL 1288 HG13 0.05 0.03 -0.35 -0.04 0.97 0.66 2qomA1 VAL 1288 HG23 0.11 0.00 -0.13 -0.04 0.95 0.89 2qomA1 ASP 1289 H -0.09 0.48 0.58 -0.55 8.40 8.83 2qomA1 ASP 1289 HA -0.08 0.11 0.77 -0.75 4.63 4.68 2qomA1 ASP 1289 HB2 -0.06 0.01 0.03 -0.04 2.71 2.65 2qomA1 ASP 1289 HB3 -0.07 -0.02 0.08 -0.04 2.70 2.64 2qomA1 ASN 1290 H -0.03 0.47 0.37 -0.55 8.53 8.80 2qomA1 ASN 1290 HA -0.00 0.26 0.59 -0.75 4.76 4.85 2qomA1 ASN 1290 HB2 -0.03 -0.07 0.04 -0.04 2.88 2.78 2qomA1 ASN 1290 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.75 2qomA1 ASN 1290 HD21 -0.05 0.01 -0.06 -0.04 7.03 6.88 2qomA1 ASN 1290 HD22 -0.04 -0.07 -0.14 -0.04 7.74 7.44 2qomA1 ALA 1291 H 0.08 0.32 0.23 -0.55 8.40 8.49 2qomA1 ALA 1291 HA -0.00 0.16 0.69 -0.75 4.34 4.44 2qomA1 ALA 1291 HB3 0.09 0.01 -0.02 -0.04 1.41 1.45 2qomA1 VAL 1292 H 0.03 0.77 0.43 -0.55 8.24 8.92 2qomA1 VAL 1292 HA 0.04 0.30 1.21 -0.75 4.13 4.93 2qomA1 VAL 1292 HB 0.06 -0.08 0.17 -0.04 2.12 2.23 2qomA1 VAL 1292 HG13 -0.16 0.01 0.01 -0.04 0.97 0.79 2qomA1 VAL 1292 HG23 0.34 -0.01 -0.02 -0.04 0.95 1.22 2qomA1 ASN 1293 H -0.10 0.63 0.39 -0.55 8.53 8.90 2qomA1 ASN 1293 HA 0.05 0.35 1.10 -0.75 4.76 5.50 2qomA1 ASN 1293 HB2 0.04 -0.06 -0.12 -0.04 2.88 2.70 2qomA1 ASN 1293 HB3 -0.01 -0.11 0.10 -0.04 2.79 2.73 2qomA1 ASN 1293 HD21 0.05 0.38 -0.27 -0.04 7.03 7.14 2qomA1 ASN 1293 HD22 0.02 -0.12 -0.43 -0.04 7.74 7.16 2qomA1 ALA 1294 H 0.05 0.53 0.35 -0.55 8.40 8.79 2qomA1 ALA 1294 HA 0.06 0.24 0.93 -0.75 4.34 4.81 2qomA1 ALA 1294 HB3 0.08 -0.01 0.14 -0.04 1.41 1.57 2qomA1 ASN 1295 H 0.11 0.44 0.32 -0.55 8.53 8.85 2qomA1 ASN 1295 HA 0.17 0.24 0.87 -0.75 4.76 5.28 2qomA1 ASN 1295 HB2 0.05 -0.31 0.04 -0.04 2.88 2.63 2qomA1 ASN 1295 HB3 0.05 0.10 0.04 -0.04 2.79 2.94 2qomA1 ASN 1295 HD21 -0.07 0.08 -0.86 -0.04 7.03 6.14 2qomA1 ASN 1295 HD22 0.03 0.01 -0.32 -0.04 7.74 7.41 2qomA1 PHE 1296 H 0.33 0.31 0.28 -0.55 8.34 8.71 2qomA1 PHE 1296 HA 0.19 0.00 0.44 -0.75 4.62 4.50 2qomA1 PHE 1296 HB2 0.10 0.00 0.23 -0.04 3.15 3.44 2qomA1 PHE 1296 HB3 0.12 0.00 0.18 -0.04 3.06 3.32 2qomA1 PHE 1296 HD2 0.08 -0.02 -0.17 -0.04 7.28 7.12 2qomA1 PHE 1296 HE2 0.07 -0.05 -0.11 -0.04 7.38 7.26 2qomA1 PHE 1296 HZ 0.09 -0.05 -0.07 -0.04 7.32 7.25 2qomA1 ARG 1297 H -0.33 0.93 0.39 -0.55 8.46 8.89 2qomA1 ARG 1297 HA 0.29 0.29 1.37 -0.75 4.34 5.54 2qomA1 ARG 1297 HB2 0.01 0.03 -0.06 -0.04 1.90 1.83 2qomA1 ARG 1297 HB3 -0.06 -0.07 0.19 -0.04 1.80 1.82 2qomA1 ARG 1297 HG2 0.10 -0.01 -0.40 -0.04 1.67 1.32 2qomA1 ARG 1297 HG3 0.18 0.05 -0.09 -0.04 1.67 1.77 2qomA1 ARG 1297 HD2 -0.18 -0.01 -0.17 -0.04 3.22 2.81 2qomA1 ARG 1297 HD3 -0.10 0.01 -0.09 -0.04 3.22 3.01 2qomA1 TYR 1298 H 0.42 0.39 0.25 -0.55 8.29 8.81 2qomA1 TYR 1298 HA 0.09 0.12 0.82 -0.75 4.56 4.84 2qomA1 TYR 1298 HB2 0.29 -0.04 0.07 -0.04 3.06 3.34 2qomA1 TYR 1298 HB3 0.18 -0.01 0.22 -0.04 2.98 3.33 2qomA1 TYR 1298 HD2 -0.04 -0.03 -0.03 -0.04 7.15 7.00 2qomA1 TYR 1298 HE2 -0.82 -0.04 -0.07 -0.04 6.85 5.88 2qomA1 SER 1299 H -0.06 0.83 0.33 -0.55 8.46 9.02 2qomA1 SER 1299 HA 0.18 0.06 1.00 -0.75 4.49 4.98 2qomA1 SER 1299 HB2 -0.00 0.07 0.20 -0.04 3.95 4.17 2qomA1 SER 1299 HB3 0.06 0.15 0.12 -0.04 3.93 4.21 2qomA1 PHE 1300 H 0.01 0.45 0.06 -0.55 8.34 8.30 2qomA1 PHE 1300 HA -0.14 0.17 0.78 -0.75 4.62 4.68 2qomA1 PHE 1300 HB2 -0.05 -0.14 0.06 -0.04 3.15 2.97 2qomA1 PHE 1300 HB3 -0.54 0.07 -0.30 -0.04 3.06 2.24 2qomA1 PHE 1300 HD2 0.02 0.01 -0.17 -0.04 7.28 7.11 2qomA1 PHE 1300 HE2 0.18 -0.01 -0.10 -0.04 7.38 7.41 2qomA1 PHE 1300 HZ 0.15 0.02 -0.04 -0.04 7.32 7.41 2qomA1 GLY 1301 H 0.12 0.13 0.06 -0.55 8.43 8.19 2qomA1 GLY 1301 HA2 -0.04 0.10 0.19 -0.51 4.01 3.75 2qomA1 GLY 1301 HA3 -0.13 0.02 0.79 -0.51 4.01 4.18