============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 18 0.900 -24.134 4.269 19.148 -99.200 -91.000 PHE 21 1.000 -19.848 1.684 22.523 -99.200 -91.000 TYR 26 0.840 -18.231 8.127 34.010 -99.200 -91.000 PHE 29 1.000 -16.759 1.040 29.938 -99.200 -91.000 PHE 30 1.000 -14.362 4.756 36.945 -99.200 -91.000 TRP 34 1.040 -14.645 -6.733 32.260 -99.200 -91.000 TRP6 34 1.020 -13.983 -4.512 32.712 -99.200 -91.000 TYR 40 0.840 -24.072 -12.603 34.485 -99.200 -91.000 TYR 45 0.840 -27.343 -0.773 31.754 -99.200 -91.000 HIS 52 0.900 -26.969 -6.728 20.263 -99.200 -91.000 PHE 53 1.000 -19.379 -10.553 19.517 -99.200 -91.000 HIS 55 0.900 -30.303 -12.436 19.527 -99.200 -91.000 PHE 59 1.000 -31.229 -13.644 13.452 -99.200 -91.000 TRP 80 1.040 -26.201 -13.690 7.576 -99.200 -91.000 TRP6 80 1.020 -27.056 -11.913 8.889 -99.200 -91.000 HIS 91 0.900 -16.012 4.331 9.806 -99.200 -91.000 TYR 93 0.840 -14.109 -0.467 12.627 -99.200 -91.000 PHE 109 1.000 -12.525 -23.591 7.827 -99.200 -91.000 TRP 115 1.040 -17.498 -22.569 3.590 -99.200 -91.000 TRP6 115 1.020 -17.377 -20.210 3.725 -99.200 -91.000 PHE 139 1.000 -9.638 -8.017 19.238 -99.200 -91.000 TYR 156 0.840 -14.638 -7.639 20.747 -99.200 -91.000 TYR 160 0.840 -12.028 0.857 23.276 -99.200 -91.000 PHE 166 1.000 -0.933 -5.210 29.692 -99.200 -91.000 TYR 174 0.840 -6.458 2.456 47.805 -99.200 -91.000 PHE 182 1.000 -5.110 11.260 43.443 -99.200 -91.000 HIS 190 0.900 -5.778 8.668 26.615 -99.200 -91.000 PHE 198 1.000 -14.757 5.602 18.840 -99.200 -91.000 TYR 203 0.840 -23.724 4.267 13.604 -99.200 -91.000 TYR 214 0.840 -33.974 -11.362 9.533 -99.200 -91.000 PHE 220 1.000 -33.464 -18.108 13.010 -99.200 -91.000 TYR 228 0.840 -18.805 -30.302 14.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ijeS1 GLY 1023 HA2 -0.04 0.05 0.17 -0.51 4.01 3.67 2ijeS1 GLY 1023 HA3 -0.04 -0.03 0.18 -0.51 4.01 3.61 2ijeS1 PRO 1024 HA -0.09 0.10 0.46 -0.51 4.44 4.40 2ijeS1 PRO 1024 HB2 -0.05 -0.02 0.12 -0.04 2.28 2.29 2ijeS1 PRO 1024 HB3 -0.07 0.07 0.08 -0.04 2.02 2.06 2ijeS1 PRO 1024 HG2 -0.05 0.06 0.09 -0.04 2.03 2.10 2ijeS1 PRO 1024 HG3 -0.06 0.08 0.08 -0.04 2.03 2.09 2ijeS1 PRO 1024 HD2 -0.04 0.08 0.19 -0.04 3.68 3.88 2ijeS1 PRO 1024 HD3 -0.04 0.16 0.18 -0.04 3.65 3.91 2ijeS1 LEU 1025 H -0.05 0.17 -0.05 -0.55 8.37 7.89 2ijeS1 LEU 1025 HA -0.05 0.07 0.33 -0.75 4.35 3.95 2ijeS1 LEU 1025 HB2 -0.03 0.01 0.02 -0.04 1.64 1.59 2ijeS1 LEU 1025 HB3 -0.03 0.06 -0.00 -0.04 1.64 1.62 2ijeS1 LEU 1025 HG -0.03 -0.04 0.07 -0.04 1.64 1.60 2ijeS1 LEU 1025 HD13 -0.02 0.02 0.00 -0.04 0.93 0.89 2ijeS1 LEU 1025 HD23 -0.03 0.00 -0.00 -0.04 0.89 0.82 2ijeS1 GLY 1026 H -0.05 0.15 -0.44 -0.55 8.43 7.55 2ijeS1 GLY 1026 HA2 -0.04 0.04 0.42 -0.51 4.01 3.93 2ijeS1 GLY 1026 HA3 -0.04 0.13 0.25 -0.51 4.01 3.85 2ijeS1 SER 1027 H -0.08 0.51 -0.05 -0.55 8.46 8.31 2ijeS1 SER 1027 HA -0.09 0.01 0.47 -0.75 4.49 4.13 2ijeS1 SER 1027 HB2 -0.13 0.06 0.17 -0.04 3.95 4.01 2ijeS1 SER 1027 HB3 -0.15 -0.04 0.03 -0.04 3.93 3.73 2ijeS1 ALA 1028 H -0.11 0.68 -0.03 -0.55 8.40 8.40 2ijeS1 ALA 1028 HA -0.18 0.01 0.36 -0.75 4.34 3.77 2ijeS1 ALA 1028 HB3 -0.10 0.01 0.00 -0.04 1.41 1.29 2ijeS1 LEU 1029 H -0.06 0.48 -0.32 -0.55 8.37 7.92 2ijeS1 LEU 1029 HA -0.04 0.01 0.40 -0.75 4.35 3.96 2ijeS1 LEU 1029 HB2 -0.04 0.03 0.12 -0.04 1.64 1.72 2ijeS1 LEU 1029 HB3 -0.04 0.10 0.21 -0.04 1.64 1.86 2ijeS1 LEU 1029 HG -0.03 -0.03 -0.33 -0.04 1.64 1.21 2ijeS1 LEU 1029 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 2ijeS1 LEU 1029 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2ijeS1 GLU 1030 H -0.05 0.57 -0.01 -0.55 8.60 8.57 2ijeS1 GLU 1030 HA -0.02 0.04 0.50 -0.75 4.29 4.06 2ijeS1 GLU 1030 HB2 -0.01 -0.09 0.04 -0.04 2.09 2.00 2ijeS1 GLU 1030 HB3 -0.02 -0.00 0.11 -0.04 1.99 2.04 2ijeS1 GLU 1030 HG2 -0.04 0.34 0.20 -0.04 2.34 2.80 2ijeS1 GLU 1030 HG3 -0.05 0.08 0.13 -0.04 2.34 2.45 2ijeS1 ILE 1031 H -0.05 0.57 -0.21 -0.55 8.25 8.01 2ijeS1 ILE 1031 HA 0.05 -0.00 0.46 -0.75 4.18 3.94 2ijeS1 ILE 1031 HB -0.12 0.13 0.13 -0.04 1.89 1.99 2ijeS1 ILE 1031 HG12 0.14 -0.05 0.01 -0.04 1.49 1.55 2ijeS1 ILE 1031 HG13 -0.06 0.11 0.05 -0.04 1.21 1.26 2ijeS1 ILE 1031 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.75 2ijeS1 ILE 1031 HD13 -0.28 -0.02 -0.09 -0.04 0.88 0.46 2ijeS1 ALA 1032 H -0.03 0.59 -0.10 -0.55 8.40 8.31 2ijeS1 ALA 1032 HA 0.02 -0.00 0.41 -0.75 4.34 4.01 2ijeS1 ALA 1032 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 2ijeS1 GLU 1033 H -0.03 0.47 -0.19 -0.55 8.60 8.31 2ijeS1 GLU 1033 HA -0.09 0.07 0.40 -0.75 4.29 3.92 2ijeS1 GLU 1033 HB2 -0.02 0.04 0.15 -0.04 2.09 2.22 2ijeS1 GLU 1033 HB3 -0.03 -0.03 -0.03 -0.04 1.99 1.86 2ijeS1 GLU 1033 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.25 2ijeS1 GLU 1033 HG3 -0.03 0.24 0.06 -0.04 2.34 2.57 2ijeS1 GLN 1034 H -0.00 0.58 -0.07 -0.55 8.47 8.44 2ijeS1 GLN 1034 HA -0.00 0.03 0.44 -0.75 4.36 4.07 2ijeS1 GLN 1034 HB2 0.04 0.12 0.11 -0.04 2.15 2.37 2ijeS1 GLN 1034 HB3 0.03 -0.08 0.00 -0.04 2.02 1.93 2ijeS1 GLN 1034 HG2 0.01 0.26 0.14 -0.04 2.40 2.77 2ijeS1 GLN 1034 HG3 0.03 -0.12 0.05 -0.04 2.39 2.32 2ijeS1 GLN 1034 HE21 0.01 0.51 0.01 -0.04 6.97 7.46 2ijeS1 GLN 1034 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2ijeS1 LEU 1035 H 0.01 0.65 -0.21 -0.55 8.37 8.27 2ijeS1 LEU 1035 HA 0.03 -0.00 0.37 -0.75 4.35 4.00 2ijeS1 LEU 1035 HB2 0.04 0.27 0.20 -0.04 1.64 2.12 2ijeS1 LEU 1035 HB3 0.03 -0.05 -0.08 -0.04 1.64 1.50 2ijeS1 LEU 1035 HG 0.10 0.03 0.01 -0.04 1.64 1.73 2ijeS1 LEU 1035 HD13 0.14 -0.02 -0.07 -0.04 0.93 0.93 2ijeS1 LEU 1035 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2ijeS1 THR 1036 H -0.07 0.54 -0.30 -0.55 8.28 7.90 2ijeS1 THR 1036 HA -0.10 -0.06 0.46 -0.75 4.39 3.93 2ijeS1 THR 1036 HB -0.28 0.15 0.19 -0.04 4.32 4.34 2ijeS1 THR 1036 HG23 -0.93 -0.01 -0.11 -0.04 1.22 0.13 2ijeS1 LEU 1037 H -0.08 0.51 -0.16 -0.55 8.37 8.09 2ijeS1 LEU 1037 HA -0.00 0.03 0.42 -0.75 4.35 4.05 2ijeS1 LEU 1037 HB2 -0.01 0.08 0.17 -0.04 1.64 1.85 2ijeS1 LEU 1037 HB3 0.02 -0.05 -0.07 -0.04 1.64 1.50 2ijeS1 LEU 1037 HG -0.02 0.05 -0.06 -0.04 1.64 1.56 2ijeS1 LEU 1037 HD13 0.02 0.01 -0.23 -0.04 0.93 0.69 2ijeS1 LEU 1037 HD23 0.05 0.01 0.04 -0.04 0.89 0.95 2ijeS1 LEU 1038 H 0.01 0.54 -0.15 -0.55 8.37 8.23 2ijeS1 LEU 1038 HA -0.01 0.01 0.48 -0.75 4.35 4.07 2ijeS1 LEU 1038 HB2 0.08 0.11 0.15 -0.04 1.64 1.95 2ijeS1 LEU 1038 HB3 0.05 -0.05 0.01 -0.04 1.64 1.61 2ijeS1 LEU 1038 HG 0.02 0.07 0.05 -0.04 1.64 1.74 2ijeS1 LEU 1038 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.85 2ijeS1 LEU 1038 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.84 2ijeS1 ASP 1039 H 0.05 0.70 -0.06 -0.55 8.40 8.54 2ijeS1 ASP 1039 HA 0.01 -0.03 0.36 -0.75 4.63 4.21 2ijeS1 ASP 1039 HB2 0.05 0.12 0.23 -0.04 2.71 3.07 2ijeS1 ASP 1039 HB3 0.08 -0.04 -0.04 -0.04 2.70 2.67 2ijeS1 HIS 1040 H 0.15 0.70 -0.08 -0.55 8.41 8.64 2ijeS1 HIS 1040 HA 0.25 0.01 0.45 -0.75 4.63 4.59 2ijeS1 HIS 1040 HB2 0.22 0.02 0.12 -0.04 3.26 3.58 2ijeS1 HIS 1040 HB3 0.17 0.03 0.13 -0.04 3.20 3.49 2ijeS1 HIS 1040 HD2 0.37 0.05 0.02 -0.04 6.97 7.37 2ijeS1 HIS 1040 HE1 0.12 0.17 -0.05 -0.04 7.75 7.94 2ijeS1 LEU 1041 H 0.10 0.47 -0.23 -0.55 8.37 8.15 2ijeS1 LEU 1041 HA 0.08 0.06 0.45 -0.75 4.35 4.18 2ijeS1 LEU 1041 HB2 0.07 0.05 0.14 -0.04 1.64 1.86 2ijeS1 LEU 1041 HB3 0.00 0.05 0.17 -0.04 1.64 1.82 2ijeS1 LEU 1041 HG 0.01 -0.02 -0.25 -0.04 1.64 1.34 2ijeS1 LEU 1041 HD13 0.04 -0.00 0.03 -0.04 0.93 0.96 2ijeS1 LEU 1041 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 2ijeS1 VAL 1042 H -0.07 0.49 -0.07 -0.55 8.24 8.03 2ijeS1 VAL 1042 HA 0.00 0.01 0.40 -0.75 4.13 3.79 2ijeS1 VAL 1042 HB -0.21 -0.01 0.10 -0.04 2.12 1.96 2ijeS1 VAL 1042 HG13 -0.16 0.05 0.12 -0.04 0.97 0.94 2ijeS1 VAL 1042 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 2ijeS1 PHE 1043 H 0.11 0.43 -0.21 -0.55 8.34 8.11 2ijeS1 PHE 1043 HA -0.02 -0.07 0.40 -0.75 4.62 4.18 2ijeS1 PHE 1043 HB2 -0.02 -0.08 0.11 -0.04 3.15 3.13 2ijeS1 PHE 1043 HB3 -0.18 0.17 0.21 -0.04 3.06 3.22 2ijeS1 PHE 1043 HD2 -0.16 0.00 0.03 -0.04 7.28 7.12 2ijeS1 PHE 1043 HE2 0.07 -0.00 -0.24 -0.04 7.38 7.16 2ijeS1 PHE 1043 HZ 0.06 0.02 0.01 -0.04 7.32 7.37 2ijeS1 LYS 1044 H -0.18 0.55 -0.10 -0.55 8.42 8.13 2ijeS1 LYS 1044 HA -0.47 0.02 0.50 -0.75 4.32 3.61 2ijeS1 LYS 1044 HB2 -0.29 0.12 0.20 -0.04 1.87 1.87 2ijeS1 LYS 1044 HB3 -0.12 0.06 0.21 -0.04 1.79 1.90 2ijeS1 LYS 1044 HG2 -0.07 -0.10 -0.21 -0.04 1.46 1.04 2ijeS1 LYS 1044 HG3 -0.06 0.03 0.07 -0.04 1.46 1.46 2ijeS1 LYS 1044 HD2 0.23 0.12 0.02 -0.04 1.69 2.02 2ijeS1 LYS 1044 HD3 0.08 -0.09 -0.00 -0.04 1.68 1.62 2ijeS1 LYS 1044 HE2 0.07 -0.09 -0.00 -0.04 2.99 2.93 2ijeS1 LYS 1044 HE3 0.01 -0.10 -0.02 -0.04 2.99 2.85 2ijeS1 SER 1045 H -0.10 0.33 -0.39 -0.55 8.46 7.76 2ijeS1 SER 1045 HA -0.19 0.08 0.52 -0.75 4.49 4.14 2ijeS1 SER 1045 HB2 0.08 0.07 0.05 -0.04 3.95 4.11 2ijeS1 SER 1045 HB3 -0.06 -0.12 0.13 -0.04 3.93 3.84 2ijeS1 ILE 1046 H -0.22 0.35 -0.52 -0.55 8.25 7.31 2ijeS1 ILE 1046 HA -0.26 0.00 0.57 -0.75 4.18 3.74 2ijeS1 ILE 1046 HB -0.17 0.10 0.07 -0.04 1.89 1.85 2ijeS1 ILE 1046 HG12 -0.01 -0.15 -0.31 -0.04 1.49 0.98 2ijeS1 ILE 1046 HG13 -0.06 0.23 -0.01 -0.04 1.21 1.33 2ijeS1 ILE 1046 HG23 -0.53 -0.05 -0.22 -0.04 0.93 0.09 2ijeS1 ILE 1046 HD13 0.06 -0.03 -0.01 -0.04 0.88 0.85 2ijeS1 PRO 1047 HA -0.23 0.12 0.51 -0.51 4.44 4.32 2ijeS1 PRO 1047 HB2 -0.30 -0.12 0.09 -0.04 2.28 1.91 2ijeS1 PRO 1047 HB3 -0.29 0.11 0.14 -0.04 2.02 1.94 2ijeS1 PRO 1047 HG2 -0.23 -0.12 0.18 -0.04 2.03 1.82 2ijeS1 PRO 1047 HG3 -0.25 0.08 0.14 -0.04 2.03 1.95 2ijeS1 PRO 1047 HD2 -0.36 -0.09 0.31 -0.04 3.68 3.50 2ijeS1 PRO 1047 HD3 -0.84 0.42 0.31 -0.04 3.65 3.49 2ijeS1 TYR 1048 H -0.05 0.21 0.19 -0.55 8.29 8.09 2ijeS1 TYR 1048 HA -0.06 0.11 0.29 -0.75 4.56 4.14 2ijeS1 TYR 1048 HB2 -0.00 0.01 0.12 -0.04 3.06 3.15 2ijeS1 TYR 1048 HB3 -0.05 0.11 0.16 -0.04 2.98 3.16 2ijeS1 TYR 1048 HD2 -0.26 0.01 -0.17 -0.04 7.15 6.70 2ijeS1 TYR 1048 HE2 0.09 0.01 -0.05 -0.04 6.85 6.86 2ijeS1 GLU 1049 H -0.55 0.06 -0.53 -0.55 8.60 7.04 2ijeS1 GLU 1049 HA -0.64 0.06 0.40 -0.75 4.29 3.36 2ijeS1 GLU 1049 HB2 -0.26 0.03 0.03 -0.04 2.09 1.85 2ijeS1 GLU 1049 HB3 -0.12 0.03 0.04 -0.04 1.99 1.91 2ijeS1 GLU 1049 HG2 -0.18 0.03 0.02 -0.04 2.34 2.17 2ijeS1 GLU 1049 HG3 -0.29 0.01 0.01 -0.04 2.34 2.03 2ijeS1 GLU 1050 H -0.36 0.61 -0.17 -0.55 8.60 8.13 2ijeS1 GLU 1050 HA -0.08 0.13 0.44 -0.75 4.29 4.03 2ijeS1 GLU 1050 HB2 -0.53 0.15 0.04 -0.04 2.09 1.72 2ijeS1 GLU 1050 HB3 -0.20 -0.13 0.06 -0.04 1.99 1.68 2ijeS1 GLU 1050 HG2 -0.06 0.21 0.16 -0.04 2.34 2.61 2ijeS1 GLU 1050 HG3 -0.17 0.05 0.12 -0.04 2.34 2.30 2ijeS1 PHE 1051 H -0.32 0.40 -0.45 -0.55 8.34 7.42 2ijeS1 PHE 1051 HA 0.33 0.03 0.50 -0.75 4.62 4.72 2ijeS1 PHE 1051 HB2 -0.11 0.17 0.06 -0.04 3.15 3.23 2ijeS1 PHE 1051 HB3 0.09 -0.05 0.11 -0.04 3.06 3.16 2ijeS1 PHE 1051 HD2 -0.19 0.01 0.00 -0.04 7.28 7.06 2ijeS1 PHE 1051 HE2 -0.21 0.02 -0.09 -0.04 7.38 7.06 2ijeS1 PHE 1051 HZ -0.14 0.07 -0.06 -0.04 7.32 7.14 2ijeS1 PHE 1052 H 0.09 0.45 -0.46 -0.55 8.34 7.87 2ijeS1 PHE 1052 HA 0.16 0.06 0.70 -0.75 4.62 4.79 2ijeS1 PHE 1052 HB2 0.08 0.19 0.17 -0.04 3.15 3.55 2ijeS1 PHE 1052 HB3 0.06 -0.04 -0.02 -0.04 3.06 3.01 2ijeS1 PHE 1052 HD2 0.12 0.02 -0.06 -0.04 7.28 7.31 2ijeS1 PHE 1052 HE2 0.17 -0.02 -0.07 -0.04 7.38 7.43 2ijeS1 PHE 1052 HZ 0.24 -0.02 -0.06 -0.04 7.32 7.45 2ijeS1 GLY 1053 H 0.18 0.17 0.17 -0.55 8.43 8.40 2ijeS1 GLY 1053 HA2 -0.02 0.05 0.30 -0.51 4.01 3.83 2ijeS1 GLY 1053 HA3 0.01 0.10 0.41 -0.51 4.01 4.02 2ijeS1 GLN 1054 H -0.14 0.19 -0.19 -0.55 8.47 7.78 2ijeS1 GLN 1054 HA -2.27 0.02 0.21 -0.75 4.36 1.57 2ijeS1 GLN 1054 HB2 -0.92 -0.04 0.11 -0.04 2.15 1.26 2ijeS1 GLN 1054 HB3 -0.43 0.04 -0.03 -0.04 2.02 1.56 2ijeS1 GLN 1054 HG2 -0.23 -0.01 -0.60 -0.04 2.40 1.52 2ijeS1 GLN 1054 HG3 -0.34 0.00 -0.05 -0.04 2.39 1.97 2ijeS1 GLN 1054 HE21 -0.08 0.04 -0.10 -0.04 6.97 6.78 2ijeS1 GLN 1054 HE22 -0.10 0.01 -0.14 -0.04 7.69 7.42 2ijeS1 GLY 1055 H -0.19 0.29 -0.45 -0.55 8.43 7.53 2ijeS1 GLY 1055 HA2 -0.16 0.08 0.35 -0.51 4.01 3.76 2ijeS1 GLY 1055 HA3 -0.04 0.10 0.22 -0.51 4.01 3.78 2ijeS1 TRP 1056 H -0.16 0.11 -0.40 -0.55 7.97 6.98 2ijeS1 TRP 1056 HA -0.08 0.07 0.41 -0.75 4.62 4.26 2ijeS1 TRP 1056 HB2 -0.05 0.01 0.05 -0.04 3.23 3.20 2ijeS1 TRP 1056 HB3 -0.04 0.00 0.03 -0.04 3.23 3.17 2ijeS1 TRP 1056 HD1 0.00 0.01 -0.26 -0.04 7.22 6.93 2ijeS1 TRP 1056 HE1 0.04 0.01 -0.14 -0.04 10.20 10.08 2ijeS1 TRP 1056 HE3 0.01 0.08 -0.03 -0.04 7.59 7.60 2ijeS1 TRP 1056 HZ2 0.10 0.22 0.08 -0.04 7.44 7.79 2ijeS1 TRP 1056 HZ3 0.15 0.11 -0.02 -0.04 7.13 7.33 2ijeS1 TRP 1056 HH2 0.16 0.08 0.03 -0.04 7.19 7.42 2ijeS1 MET 1057 H -0.59 0.47 -0.56 -0.55 8.47 7.25 2ijeS1 MET 1057 HA -0.07 0.14 0.75 -0.75 4.52 4.58 2ijeS1 MET 1057 HB2 -0.38 0.19 0.06 -0.04 2.15 1.99 2ijeS1 MET 1057 HB3 -0.15 -0.04 0.11 -0.04 2.03 1.91 2ijeS1 MET 1057 HG2 -1.02 -0.13 -0.19 -0.04 2.63 1.25 2ijeS1 MET 1057 HG3 -0.35 -0.01 -0.01 -0.04 2.56 2.15 2ijeS1 MET 1057 HE3 0.28 0.01 -0.20 -0.04 2.10 2.15 2ijeS1 LYS 1058 H -0.13 0.40 -0.19 -0.55 8.42 7.94 2ijeS1 LYS 1058 HA -0.06 0.19 0.79 -0.75 4.32 4.50 2ijeS1 LYS 1058 HB2 -0.05 0.01 0.03 -0.04 1.87 1.82 2ijeS1 LYS 1058 HB3 -0.04 -0.13 0.15 -0.04 1.79 1.72 2ijeS1 LYS 1058 HG2 -0.16 0.08 0.04 -0.04 1.46 1.39 2ijeS1 LYS 1058 HG3 -0.08 0.00 0.01 -0.04 1.46 1.35 2ijeS1 LYS 1058 HD2 -0.07 -0.05 -0.01 -0.04 1.69 1.52 2ijeS1 LYS 1058 HD3 -0.11 0.05 -0.30 -0.04 1.68 1.28 2ijeS1 LYS 1058 HE2 -0.10 -0.02 -0.06 -0.04 2.99 2.77 2ijeS1 LYS 1058 HE3 -0.18 0.13 -0.11 -0.04 2.99 2.79 2ijeS1 ALA 1059 H -0.01 0.18 0.17 -0.55 8.40 8.19 2ijeS1 ALA 1059 HA 0.03 0.15 0.45 -0.75 4.34 4.22 2ijeS1 ALA 1059 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2ijeS1 GLU 1060 H 0.00 0.09 -0.23 -0.55 8.60 7.91 2ijeS1 GLU 1060 HA 0.05 0.17 0.60 -0.75 4.29 4.36 2ijeS1 GLU 1060 HB2 0.01 0.05 0.04 -0.04 2.09 2.14 2ijeS1 GLU 1060 HB3 0.02 0.01 0.15 -0.04 1.99 2.13 2ijeS1 GLU 1060 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 2ijeS1 GLU 1060 HG3 0.02 0.03 -0.05 -0.04 2.34 2.30 2ijeS1 LYS 1061 H -0.00 0.42 -0.76 -0.55 8.42 7.52 2ijeS1 LYS 1061 HA -0.03 0.06 0.27 -0.75 4.32 3.87 2ijeS1 LYS 1061 HB2 -0.11 -0.06 0.03 -0.04 1.87 1.68 2ijeS1 LYS 1061 HB3 -0.06 0.34 0.06 -0.04 1.79 2.08 2ijeS1 LYS 1061 HG2 -0.10 0.04 0.01 -0.04 1.46 1.37 2ijeS1 LYS 1061 HG3 -0.86 -0.06 -0.13 -0.04 1.46 0.37 2ijeS1 LYS 1061 HD2 -0.42 -0.06 -0.03 -0.04 1.69 1.14 2ijeS1 LYS 1061 HD3 -0.25 -0.01 -0.02 -0.04 1.68 1.36 2ijeS1 LYS 1061 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2ijeS1 LYS 1061 HE3 -0.03 0.19 -0.08 -0.04 2.99 3.03 2ijeS1 TYR 1062 H 0.08 0.19 -0.20 -0.55 8.29 7.81 2ijeS1 TYR 1062 HA 0.01 0.09 0.27 -0.75 4.56 4.17 2ijeS1 TYR 1062 HB2 0.00 0.00 -0.00 -0.04 3.06 3.02 2ijeS1 TYR 1062 HB3 -0.01 0.03 0.01 -0.04 2.98 2.98 2ijeS1 TYR 1062 HD2 0.01 0.03 0.01 -0.04 7.15 7.15 2ijeS1 TYR 1062 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 2ijeS1 GLU 1063 H 0.08 0.19 -0.45 -0.55 8.60 7.87 2ijeS1 GLU 1063 HA 0.05 0.14 0.67 -0.75 4.29 4.39 2ijeS1 GLU 1063 HB2 0.04 0.07 0.12 -0.04 2.09 2.27 2ijeS1 GLU 1063 HB3 0.03 0.00 0.02 -0.04 1.99 2.00 2ijeS1 GLU 1063 HG2 0.04 -0.00 -0.00 -0.04 2.34 2.33 2ijeS1 GLU 1063 HG3 0.05 0.03 -0.06 -0.04 2.34 2.32 2ijeS1 ARG 1064 H 0.02 0.54 0.08 -0.55 8.46 8.55 2ijeS1 ARG 1064 HA 0.02 0.09 0.56 -0.75 4.34 4.25 2ijeS1 ARG 1064 HB2 0.01 -0.03 0.05 -0.04 1.90 1.88 2ijeS1 ARG 1064 HB3 0.01 -0.01 -0.02 -0.04 1.80 1.74 2ijeS1 ARG 1064 HG2 0.03 0.01 -0.10 -0.04 1.67 1.57 2ijeS1 ARG 1064 HG3 0.02 -0.00 0.04 -0.04 1.67 1.69 2ijeS1 ARG 1064 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2ijeS1 ARG 1064 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.11 2ijeS1 THR 1065 H 0.01 0.67 -0.05 -0.55 8.28 8.37 2ijeS1 THR 1065 HA 0.02 0.21 0.95 -0.75 4.39 4.82 2ijeS1 THR 1065 HB 0.07 -0.18 0.14 -0.04 4.32 4.31 2ijeS1 THR 1065 HG23 0.18 -0.03 -0.16 -0.04 1.22 1.17 2ijeS1 PRO 1066 HA -0.03 0.06 0.44 -0.51 4.44 4.39 2ijeS1 PRO 1066 HB2 -0.23 -0.02 -0.00 -0.04 2.28 1.99 2ijeS1 PRO 1066 HB3 -0.03 0.28 0.13 -0.04 2.02 2.35 2ijeS1 PRO 1066 HG2 0.08 -0.10 0.06 -0.04 2.03 2.04 2ijeS1 PRO 1066 HG3 0.02 0.10 0.03 -0.04 2.03 2.13 2ijeS1 PRO 1066 HD2 0.05 0.22 -0.26 -0.04 3.68 3.65 2ijeS1 PRO 1066 HD3 0.02 0.29 -0.62 -0.04 3.65 3.30 2ijeS1 TYR 1067 H 0.13 0.18 -0.15 -0.55 8.29 7.90 2ijeS1 TYR 1067 HA -0.04 0.12 0.53 -0.75 4.56 4.43 2ijeS1 TYR 1067 HB2 -0.13 -0.05 0.11 -0.04 3.06 2.96 2ijeS1 TYR 1067 HB3 -0.10 0.08 -0.12 -0.04 2.98 2.80 2ijeS1 TYR 1067 HD2 -0.07 -0.04 0.00 -0.04 7.15 7.01 2ijeS1 TYR 1067 HE2 -0.04 -0.02 0.03 -0.04 6.85 6.77 2ijeS1 ILE 1068 H -0.01 0.13 -0.17 -0.55 8.25 7.66 2ijeS1 ILE 1068 HA -0.05 0.11 0.42 -0.75 4.18 3.91 2ijeS1 ILE 1068 HB -0.03 0.09 0.08 -0.04 1.89 1.99 2ijeS1 ILE 1068 HG12 -0.26 0.04 -0.04 -0.04 1.49 1.19 2ijeS1 ILE 1068 HG13 -0.25 -0.04 -0.01 -0.04 1.21 0.87 2ijeS1 ILE 1068 HG23 -0.23 -0.01 -0.14 -0.04 0.93 0.50 2ijeS1 ILE 1068 HD13 -0.33 -0.00 -0.14 -0.04 0.88 0.37 2ijeS1 MET 1069 H -0.03 0.50 -0.25 -0.55 8.47 8.14 2ijeS1 MET 1069 HA -0.03 -0.01 0.37 -0.75 4.52 4.09 2ijeS1 MET 1069 HB2 -0.04 0.20 0.09 -0.04 2.15 2.35 2ijeS1 MET 1069 HB3 -0.05 -0.06 -0.01 -0.04 2.03 1.86 2ijeS1 MET 1069 HG2 -0.11 0.26 0.01 -0.04 2.63 2.74 2ijeS1 MET 1069 HG3 -0.45 -0.06 -0.28 -0.04 2.56 1.73 2ijeS1 MET 1069 HE3 0.03 0.01 -0.11 -0.04 2.10 1.98 2ijeS1 LYS 1070 H -0.02 0.39 -0.28 -0.55 8.42 7.96 2ijeS1 LYS 1070 HA 0.04 0.00 0.48 -0.75 4.32 4.08 2ijeS1 LYS 1070 HB2 -0.03 0.17 0.20 -0.04 1.87 2.16 2ijeS1 LYS 1070 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.72 2ijeS1 LYS 1070 HG2 -0.06 -0.07 0.05 -0.04 1.46 1.33 2ijeS1 LYS 1070 HG3 -0.13 0.24 0.09 -0.04 1.46 1.62 2ijeS1 LYS 1070 HD2 -0.52 -0.01 -0.05 -0.04 1.69 1.07 2ijeS1 LYS 1070 HD3 -0.13 -0.01 0.00 -0.04 1.68 1.50 2ijeS1 LYS 1070 HE2 -0.14 -0.03 -0.01 -0.04 2.99 2.77 2ijeS1 LYS 1070 HE3 -0.29 -0.00 -0.05 -0.04 2.99 2.60 2ijeS1 THR 1071 H 0.05 0.48 -0.28 -0.55 8.28 7.98 2ijeS1 THR 1071 HA 0.13 0.04 0.41 -0.75 4.39 4.22 2ijeS1 THR 1071 HB 0.05 0.14 0.18 -0.04 4.32 4.64 2ijeS1 THR 1071 HG23 0.15 -0.03 -0.06 -0.04 1.22 1.23 2ijeS1 THR 1072 H 0.05 0.51 -0.11 -0.55 8.28 8.18 2ijeS1 THR 1072 HA 0.08 -0.02 0.43 -0.75 4.39 4.12 2ijeS1 THR 1072 HB 0.03 0.14 0.12 -0.04 4.32 4.57 2ijeS1 THR 1072 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.14 2ijeS1 LYS 1073 H 0.11 0.53 -0.25 -0.55 8.42 8.26 2ijeS1 LYS 1073 HA 0.12 -0.01 0.43 -0.75 4.32 4.11 2ijeS1 LYS 1073 HB2 0.11 0.06 0.12 -0.04 1.87 2.12 2ijeS1 LYS 1073 HB3 0.10 0.14 0.20 -0.04 1.79 2.19 2ijeS1 LYS 1073 HG2 0.07 -0.02 -0.18 -0.04 1.46 1.30 2ijeS1 LYS 1073 HG3 0.08 -0.06 0.03 -0.04 1.46 1.47 2ijeS1 LYS 1073 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 2ijeS1 LYS 1073 HD3 0.04 0.03 -0.00 -0.04 1.68 1.71 2ijeS1 LYS 1073 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2ijeS1 LYS 1073 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 2ijeS1 HIS 1074 H 0.22 0.67 -0.12 -0.55 8.41 8.64 2ijeS1 HIS 1074 HA 0.08 0.00 0.41 -0.75 4.63 4.37 2ijeS1 HIS 1074 HB2 0.05 0.05 0.14 -0.04 3.26 3.47 2ijeS1 HIS 1074 HB3 0.11 0.15 0.21 -0.04 3.20 3.62 2ijeS1 HIS 1074 HD2 0.09 -0.00 -0.12 -0.04 6.97 6.89 2ijeS1 HIS 1074 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.64 2ijeS1 PHE 1075 H 0.32 0.50 -0.23 -0.55 8.34 8.38 2ijeS1 PHE 1075 HA -0.03 -0.01 0.41 -0.75 4.62 4.24 2ijeS1 PHE 1075 HB2 0.12 0.04 0.13 -0.04 3.15 3.40 2ijeS1 PHE 1075 HB3 0.09 0.15 0.16 -0.04 3.06 3.42 2ijeS1 PHE 1075 HD2 0.11 0.03 -0.23 -0.04 7.28 7.15 2ijeS1 PHE 1075 HE2 0.01 0.00 -0.04 -0.04 7.38 7.32 2ijeS1 PHE 1075 HZ -0.08 0.03 -0.20 -0.04 7.32 7.03 2ijeS1 ASN 1076 H 0.25 0.50 -0.17 -0.55 8.53 8.56 2ijeS1 ASN 1076 HA 0.18 0.01 0.50 -0.75 4.76 4.69 2ijeS1 ASN 1076 HB2 0.13 0.13 0.14 -0.04 2.88 3.23 2ijeS1 ASN 1076 HB3 0.10 -0.08 0.04 -0.04 2.79 2.81 2ijeS1 ASN 1076 HD21 0.10 -0.07 -0.03 -0.04 7.03 7.00 2ijeS1 ASN 1076 HD22 0.12 -0.01 -0.02 -0.04 7.74 7.79 2ijeS1 HIS 1077 H 0.10 0.56 -0.15 -0.55 8.41 8.38 2ijeS1 HIS 1077 HA -0.03 -0.00 0.48 -0.75 4.63 4.32 2ijeS1 HIS 1077 HB2 -0.03 -0.02 0.09 -0.04 3.26 3.27 2ijeS1 HIS 1077 HB3 -0.13 0.14 0.24 -0.04 3.20 3.41 2ijeS1 HIS 1077 HD2 -0.23 -0.03 -0.06 -0.04 6.97 6.61 2ijeS1 HIS 1077 HE1 -0.00 0.08 -0.18 -0.04 7.75 7.61 2ijeS1 VAL 1078 H -0.23 0.60 0.01 -0.55 8.24 8.07 2ijeS1 VAL 1078 HA -0.44 0.07 0.37 -0.75 4.13 3.37 2ijeS1 VAL 1078 HB -0.39 0.07 0.12 -0.04 2.12 1.87 2ijeS1 VAL 1078 HG13 -0.29 -0.02 -0.12 -0.04 0.97 0.50 2ijeS1 VAL 1078 HG23 -0.46 0.07 0.05 -0.04 0.95 0.57 2ijeS1 SER 1079 H -0.28 0.50 -0.18 -0.55 8.46 7.95 2ijeS1 SER 1079 HA -0.27 0.06 0.45 -0.75 4.49 3.98 2ijeS1 SER 1079 HB2 -0.33 0.03 0.18 -0.04 3.95 3.79 2ijeS1 SER 1079 HB3 -0.09 0.04 0.19 -0.04 3.93 4.03 2ijeS1 ASN 1080 H -0.12 0.60 -0.19 -0.55 8.53 8.28 2ijeS1 ASN 1080 HA -0.06 -0.03 0.54 -0.75 4.76 4.46 2ijeS1 ASN 1080 HB2 -0.06 0.25 0.25 -0.04 2.88 3.28 2ijeS1 ASN 1080 HB3 -0.06 -0.07 0.02 -0.04 2.79 2.64 2ijeS1 ASN 1080 HD21 0.03 -0.13 0.03 -0.04 7.03 6.92 2ijeS1 ASN 1080 HD22 0.02 0.44 0.12 -0.04 7.74 8.27 2ijeS1 PHE 1081 H -0.17 0.73 -0.08 -0.55 8.34 8.27 2ijeS1 PHE 1081 HA -0.25 -0.03 0.41 -0.75 4.62 3.99 2ijeS1 PHE 1081 HB2 -0.69 0.07 0.10 -0.04 3.15 2.59 2ijeS1 PHE 1081 HB3 -0.44 0.09 0.22 -0.04 3.06 2.89 2ijeS1 PHE 1081 HD2 -0.31 0.05 -0.14 -0.04 7.28 6.83 2ijeS1 PHE 1081 HE2 0.06 -0.00 -0.01 -0.04 7.38 7.38 2ijeS1 PHE 1081 HZ -0.77 -0.02 -0.08 -0.04 7.32 6.41 2ijeS1 ILE 1082 H -0.18 0.56 -0.16 -0.55 8.25 7.92 2ijeS1 ILE 1082 HA -0.44 0.01 0.40 -0.75 4.18 3.39 2ijeS1 ILE 1082 HB -0.44 0.14 0.16 -0.04 1.89 1.71 2ijeS1 ILE 1082 HG12 -2.46 -0.07 0.01 -0.04 1.49 -1.08 2ijeS1 ILE 1082 HG13 -0.61 0.17 0.09 -0.04 1.21 0.81 2ijeS1 ILE 1082 HG23 -0.98 -0.02 -0.13 -0.04 0.93 -0.24 2ijeS1 ILE 1082 HD13 -0.59 -0.02 -0.09 -0.04 0.88 0.14 2ijeS1 ALA 1083 H -0.15 0.50 -0.06 -0.55 8.40 8.14 2ijeS1 ALA 1083 HA -0.07 0.03 0.39 -0.75 4.34 3.94 2ijeS1 ALA 1083 HB3 -0.03 0.01 0.08 -0.04 1.41 1.44 2ijeS1 SER 1084 H -0.04 0.54 -0.22 -0.55 8.46 8.19 2ijeS1 SER 1084 HA 0.02 -0.02 0.40 -0.75 4.49 4.14 2ijeS1 SER 1084 HB2 0.11 0.16 0.13 -0.04 3.95 4.31 2ijeS1 SER 1084 HB3 0.26 0.11 -0.07 -0.04 3.93 4.18 2ijeS1 GLU 1085 H -0.01 0.55 -0.11 -0.55 8.60 8.49 2ijeS1 GLU 1085 HA -0.43 0.00 0.33 -0.75 4.29 3.43 2ijeS1 GLU 1085 HB2 -0.27 0.02 0.07 -0.04 2.09 1.87 2ijeS1 GLU 1085 HB3 0.04 0.09 0.12 -0.04 1.99 2.21 2ijeS1 GLU 1085 HG2 0.12 0.00 -0.30 -0.04 2.34 2.12 2ijeS1 GLU 1085 HG3 -0.15 -0.05 -0.03 -0.04 2.34 2.07 2ijeS1 ILE 1086 H -0.03 0.50 -0.25 -0.55 8.25 7.93 2ijeS1 ILE 1086 HA 0.02 -0.03 0.36 -0.75 4.18 3.77 2ijeS1 ILE 1086 HB -0.02 0.10 0.13 -0.04 1.89 2.06 2ijeS1 ILE 1086 HG12 0.15 -0.11 -0.11 -0.04 1.49 1.38 2ijeS1 ILE 1086 HG13 0.04 0.17 0.03 -0.04 1.21 1.40 2ijeS1 ILE 1086 HG23 -0.04 -0.00 -0.15 -0.04 0.93 0.70 2ijeS1 ILE 1086 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.75 2ijeS1 ILE 1087 H -0.02 0.58 -0.11 -0.55 8.25 8.15 2ijeS1 ILE 1087 HA -0.03 0.02 0.39 -0.75 4.18 3.81 2ijeS1 ILE 1087 HB -0.01 0.08 0.15 -0.04 1.89 2.07 2ijeS1 ILE 1087 HG12 0.01 0.03 0.02 -0.04 1.49 1.50 2ijeS1 ILE 1087 HG13 0.02 -0.12 -0.04 -0.04 1.21 1.02 2ijeS1 ILE 1087 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.68 2ijeS1 ILE 1087 HD13 0.00 0.00 -0.07 -0.04 0.88 0.77 2ijeS1 ARG 1088 H -0.07 0.59 -0.21 -0.55 8.46 8.22 2ijeS1 ARG 1088 HA -0.05 0.05 0.41 -0.75 4.34 4.01 2ijeS1 ARG 1088 HB2 -0.19 0.04 0.03 -0.04 1.90 1.74 2ijeS1 ARG 1088 HB3 -0.10 -0.12 0.10 -0.04 1.80 1.64 2ijeS1 ARG 1088 HG2 -0.02 -0.08 -0.04 -0.04 1.67 1.50 2ijeS1 ARG 1088 HG3 -0.02 0.26 0.06 -0.04 1.67 1.92 2ijeS1 ARG 1088 HD2 0.11 0.17 -0.01 -0.04 3.22 3.45 2ijeS1 ARG 1088 HD3 -0.10 -0.07 -0.09 -0.04 3.22 2.91 2ijeS1 ASN 1089 H -0.06 0.40 -0.59 -0.55 8.53 7.72 2ijeS1 ASN 1089 HA -0.07 -0.08 0.51 -0.75 4.76 4.37 2ijeS1 ASN 1089 HB2 -0.06 0.31 0.09 -0.04 2.88 3.19 2ijeS1 ASN 1089 HB3 -0.06 -0.20 -0.22 -0.04 2.79 2.27 2ijeS1 ASN 1089 HD21 -0.02 -0.14 -0.09 -0.04 7.03 6.75 2ijeS1 ASN 1089 HD22 -0.03 0.19 0.07 -0.04 7.74 7.93 2ijeS1 GLU 1090 H -0.05 0.06 0.18 -0.55 8.60 8.24 2ijeS1 GLU 1090 HA -0.04 0.14 0.32 -0.75 4.29 3.95 2ijeS1 GLU 1090 HB2 -0.04 -0.15 0.13 -0.04 2.09 1.99 2ijeS1 GLU 1090 HB3 -0.03 0.01 0.06 -0.04 1.99 1.99 2ijeS1 GLU 1090 HG2 -0.04 0.16 0.18 -0.04 2.34 2.59 2ijeS1 GLU 1090 HG3 -0.04 -0.06 0.14 -0.04 2.34 2.33 2ijeS1 ASP 1091 H -0.04 -0.04 -0.01 -0.55 8.40 7.77 2ijeS1 ASP 1091 HA -0.04 0.39 1.05 -0.75 4.63 5.28 2ijeS1 ASP 1091 HB2 -0.03 -0.08 0.17 -0.04 2.71 2.72 2ijeS1 ASP 1091 HB3 -0.03 0.12 0.01 -0.04 2.70 2.76 2ijeS1 ILE 1092 H -0.04 0.21 0.17 -0.55 8.25 8.04 2ijeS1 ILE 1092 HA -0.07 0.18 0.36 -0.75 4.18 3.90 2ijeS1 ILE 1092 HB -0.04 -0.05 0.12 -0.04 1.89 1.88 2ijeS1 ILE 1092 HG12 -0.04 0.07 0.03 -0.04 1.49 1.51 2ijeS1 ILE 1092 HG13 -0.03 -0.01 0.14 -0.04 1.21 1.26 2ijeS1 ILE 1092 HG23 -0.06 0.01 -0.08 -0.04 0.93 0.77 2ijeS1 ILE 1092 HD13 -0.02 0.02 -0.00 -0.04 0.88 0.83 2ijeS1 SER 1093 H -0.05 0.09 -0.13 -0.55 8.46 7.83 2ijeS1 SER 1093 HA -0.06 0.17 0.57 -0.75 4.49 4.41 2ijeS1 SER 1093 HB2 -0.04 -0.02 0.07 -0.04 3.95 3.92 2ijeS1 SER 1093 HB3 -0.04 0.04 0.02 -0.04 3.93 3.90 2ijeS1 ALA 1094 H -0.05 0.14 -0.18 -0.55 8.40 7.76 2ijeS1 ALA 1094 HA -0.06 0.08 0.50 -0.75 4.34 4.10 2ijeS1 ALA 1094 HB3 -0.05 0.03 0.05 -0.04 1.41 1.39 2ijeS1 ARG 1095 H -0.07 0.32 -0.30 -0.55 8.46 7.85 2ijeS1 ARG 1095 HA -0.07 0.14 0.45 -0.75 4.34 4.10 2ijeS1 ARG 1095 HB2 -0.08 0.20 0.05 -0.04 1.90 2.04 2ijeS1 ARG 1095 HB3 -0.12 0.01 0.10 -0.04 1.80 1.75 2ijeS1 ARG 1095 HG2 -0.13 -0.09 -0.06 -0.04 1.67 1.35 2ijeS1 ARG 1095 HG3 -0.08 0.14 0.09 -0.04 1.67 1.78 2ijeS1 ARG 1095 HD2 -0.06 0.01 0.00 -0.04 3.22 3.14 2ijeS1 ARG 1095 HD3 -0.06 0.24 -0.01 -0.04 3.22 3.35 2ijeS1 ALA 1096 H -0.12 0.51 -0.05 -0.55 8.40 8.20 2ijeS1 ALA 1096 HA -0.27 0.06 0.37 -0.75 4.34 3.74 2ijeS1 ALA 1096 HB3 -0.13 0.04 0.02 -0.04 1.41 1.30 2ijeS1 SER 1097 H -0.08 0.50 -0.23 -0.55 8.46 8.10 2ijeS1 SER 1097 HA -0.07 -0.03 0.47 -0.75 4.49 4.10 2ijeS1 SER 1097 HB2 -0.07 -0.08 0.09 -0.04 3.95 3.86 2ijeS1 SER 1097 HB3 -0.06 0.03 0.14 -0.04 3.93 4.00 2ijeS1 ALA 1098 H -0.06 0.43 -0.46 -0.55 8.40 7.76 2ijeS1 ALA 1098 HA -0.04 -0.00 0.49 -0.75 4.34 4.03 2ijeS1 ALA 1098 HB3 0.06 0.07 0.10 -0.04 1.41 1.60 2ijeS1 ILE 1099 H -0.06 0.48 -0.16 -0.55 8.25 7.96 2ijeS1 ILE 1099 HA 0.14 0.04 0.42 -0.75 4.18 4.02 2ijeS1 ILE 1099 HB -0.26 0.19 0.19 -0.04 1.89 1.96 2ijeS1 ILE 1099 HG12 -0.11 -0.04 0.01 -0.04 1.49 1.30 2ijeS1 ILE 1099 HG13 -0.16 0.15 0.05 -0.04 1.21 1.22 2ijeS1 ILE 1099 HG23 -0.28 -0.03 -0.16 -0.04 0.93 0.43 2ijeS1 ILE 1099 HD13 -0.84 -0.00 -0.08 -0.04 0.88 -0.09 2ijeS1 GLU 1100 H -0.06 0.52 -0.11 -0.55 8.60 8.40 2ijeS1 GLU 1100 HA 0.01 -0.01 0.40 -0.75 4.29 3.93 2ijeS1 GLU 1100 HB2 -0.05 0.09 0.12 -0.04 2.09 2.21 2ijeS1 GLU 1100 HB3 -0.03 -0.09 0.07 -0.04 1.99 1.90 2ijeS1 GLU 1100 HG2 -0.04 -0.08 0.06 -0.04 2.34 2.24 2ijeS1 GLU 1100 HG3 -0.08 0.49 0.08 -0.04 2.34 2.79 2ijeS1 LYS 1101 H -0.08 0.50 -0.36 -0.55 8.42 7.93 2ijeS1 LYS 1101 HA -0.15 -0.03 0.42 -0.75 4.32 3.80 2ijeS1 LYS 1101 HB2 -0.20 0.07 0.16 -0.04 1.87 1.86 2ijeS1 LYS 1101 HB3 -0.37 0.20 0.19 -0.04 1.79 1.77 2ijeS1 LYS 1101 HG2 -0.39 -0.10 -0.05 -0.04 1.46 0.87 2ijeS1 LYS 1101 HG3 -0.29 -0.04 -0.00 -0.04 1.46 1.08 2ijeS1 LYS 1101 HD2 -1.48 0.03 -0.16 -0.04 1.69 0.03 2ijeS1 LYS 1101 HD3 -0.67 -0.04 -0.11 -0.04 1.68 0.82 2ijeS1 LYS 1101 HE2 -0.27 -0.04 -0.03 -0.04 2.99 2.60 2ijeS1 LYS 1101 HE3 -0.36 0.08 0.04 -0.04 2.99 2.71 2ijeS1 TRP 1102 H -0.01 0.61 -0.09 -0.55 7.97 7.92 2ijeS1 TRP 1102 HA 0.03 0.00 0.40 -0.75 4.62 4.30 2ijeS1 TRP 1102 HB2 0.02 0.12 0.14 -0.04 3.23 3.47 2ijeS1 TRP 1102 HB3 0.03 -0.05 -0.02 -0.04 3.23 3.15 2ijeS1 TRP 1102 HD1 0.01 0.11 -0.08 -0.04 7.22 7.22 2ijeS1 TRP 1102 HE1 0.09 -0.00 -0.03 -0.04 10.20 10.22 2ijeS1 TRP 1102 HE3 0.03 -0.07 0.01 -0.04 7.59 7.52 2ijeS1 TRP 1102 HZ2 0.43 0.03 -0.06 -0.04 7.44 7.80 2ijeS1 TRP 1102 HZ3 0.01 -0.02 -0.07 -0.04 7.13 7.02 2ijeS1 TRP 1102 HH2 0.09 0.02 -0.05 -0.04 7.19 7.21 2ijeS1 VAL 1103 H 0.15 0.62 -0.16 -0.55 8.24 8.29 2ijeS1 VAL 1103 HA 0.14 0.03 0.41 -0.75 4.13 3.96 2ijeS1 VAL 1103 HB 0.08 0.06 0.10 -0.04 2.12 2.32 2ijeS1 VAL 1103 HG13 0.09 0.01 -0.13 -0.04 0.97 0.89 2ijeS1 VAL 1103 HG23 0.17 0.04 -0.02 -0.04 0.95 1.11 2ijeS1 ALA 1104 H 0.02 0.49 -0.30 -0.55 8.40 8.06 2ijeS1 ALA 1104 HA 0.01 -0.01 0.40 -0.75 4.34 3.98 2ijeS1 ALA 1104 HB3 -0.04 0.05 0.10 -0.04 1.41 1.48 2ijeS1 VAL 1105 H 0.00 0.44 -0.21 -0.55 8.24 7.93 2ijeS1 VAL 1105 HA -0.02 0.04 0.44 -0.75 4.13 3.84 2ijeS1 VAL 1105 HB 0.20 0.17 0.15 -0.04 2.12 2.60 2ijeS1 VAL 1105 HG13 0.13 -0.02 -0.14 -0.04 0.97 0.89 2ijeS1 VAL 1105 HG23 -0.29 0.12 0.05 -0.04 0.95 0.78 2ijeS1 ALA 1106 H 0.12 0.57 -0.16 -0.55 8.40 8.39 2ijeS1 ALA 1106 HA 0.06 -0.01 0.33 -0.75 4.34 3.97 2ijeS1 ALA 1106 HB3 0.09 0.04 0.09 -0.04 1.41 1.58 2ijeS1 ASP 1107 H 0.03 0.51 -0.25 -0.55 8.40 8.15 2ijeS1 ASP 1107 HA 0.00 0.04 0.44 -0.75 4.63 4.36 2ijeS1 ASP 1107 HB2 0.02 0.05 0.09 -0.04 2.71 2.83 2ijeS1 ASP 1107 HB3 0.00 0.10 0.10 -0.04 2.70 2.86 2ijeS1 ILE 1108 H -0.01 0.49 -0.17 -0.55 8.25 8.02 2ijeS1 ILE 1108 HA -0.04 0.03 0.47 -0.75 4.18 3.88 2ijeS1 ILE 1108 HB -0.03 0.11 0.15 -0.04 1.89 2.08 2ijeS1 ILE 1108 HG12 -0.03 -0.05 0.01 -0.04 1.49 1.38 2ijeS1 ILE 1108 HG13 -0.03 0.17 0.07 -0.04 1.21 1.38 2ijeS1 ILE 1108 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.74 2ijeS1 ILE 1108 HD13 -0.04 -0.03 -0.16 -0.04 0.88 0.60 2ijeS1 CYS 1109 H -0.03 0.61 -0.19 -0.55 8.50 8.35 2ijeS1 CYS 1109 HA -0.08 0.02 0.39 -0.75 4.58 4.15 2ijeS1 CYS 1109 HB2 -0.02 0.14 0.12 -0.04 2.97 3.17 2ijeS1 CYS 1109 HB3 -0.06 0.02 0.04 -0.04 2.97 2.93 2ijeS1 ARG 1110 H -0.08 0.41 -0.36 -0.55 8.46 7.88 2ijeS1 ARG 1110 HA -0.31 -0.03 0.34 -0.75 4.34 3.60 2ijeS1 ARG 1110 HB2 -0.05 0.01 0.10 -0.04 1.90 1.92 2ijeS1 ARG 1110 HB3 -0.06 0.18 0.14 -0.04 1.80 2.01 2ijeS1 ARG 1110 HG2 -0.07 0.02 -0.06 -0.04 1.67 1.51 2ijeS1 ARG 1110 HG3 0.01 -0.05 0.00 -0.04 1.67 1.59 2ijeS1 ARG 1110 HD2 0.06 -0.02 -0.05 -0.04 3.22 3.17 2ijeS1 ARG 1110 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 2ijeS1 CYS 1111 H -0.12 0.37 -0.29 -0.55 8.50 7.92 2ijeS1 CYS 1111 HA -0.24 0.07 0.51 -0.75 4.58 4.17 2ijeS1 CYS 1111 HB2 -0.09 0.13 0.18 -0.04 2.97 3.14 2ijeS1 CYS 1111 HB3 -0.10 -0.04 0.05 -0.04 2.97 2.84 2ijeS1 LEU 1112 H -0.16 0.29 -0.29 -0.55 8.37 7.66 2ijeS1 LEU 1112 HA -0.04 0.13 0.59 -0.75 4.35 4.27 2ijeS1 LEU 1112 HB2 -0.08 -0.03 0.06 -0.04 1.64 1.55 2ijeS1 LEU 1112 HB3 0.06 -0.03 0.08 -0.04 1.64 1.71 2ijeS1 LEU 1112 HG -0.06 0.14 -0.05 -0.04 1.64 1.63 2ijeS1 LEU 1112 HD13 -0.09 -0.03 -0.14 -0.04 0.93 0.63 2ijeS1 LEU 1112 HD23 0.02 0.00 -0.06 -0.04 0.89 0.82 2ijeS1 HIS 1113 H -0.40 0.22 -0.77 -0.55 8.41 6.92 2ijeS1 HIS 1113 HA -0.60 0.06 0.25 -0.75 4.63 3.58 2ijeS1 HIS 1113 HB2 0.01 0.40 0.11 -0.04 3.26 3.73 2ijeS1 HIS 1113 HB3 0.01 -0.15 0.21 -0.04 3.20 3.23 2ijeS1 HIS 1113 HD2 0.01 0.13 -0.13 -0.04 6.97 6.94 2ijeS1 HIS 1113 HE1 0.06 -0.08 0.03 -0.04 7.75 7.72 2ijeS1 ASN 1114 H -0.19 0.72 -0.16 -0.55 8.53 8.36 2ijeS1 ASN 1114 HA 0.01 0.09 0.85 -0.75 4.76 4.95 2ijeS1 ASN 1114 HB2 -0.09 0.12 0.03 -0.04 2.88 2.90 2ijeS1 ASN 1114 HB3 -0.09 -0.02 0.20 -0.04 2.79 2.84 2ijeS1 ASN 1114 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.95 2ijeS1 ASN 1114 HD22 -0.10 0.06 0.04 -0.04 7.74 7.70 2ijeS1 TYR 1115 H 0.05 0.48 -0.14 -0.55 8.29 8.14 2ijeS1 TYR 1115 HA 0.02 0.07 0.39 -0.75 4.56 4.29 2ijeS1 TYR 1115 HB2 -0.03 -0.01 0.04 -0.04 3.06 3.02 2ijeS1 TYR 1115 HB3 0.00 -0.05 -0.00 -0.04 2.98 2.89 2ijeS1 TYR 1115 HD2 -0.02 -0.00 -0.09 -0.04 7.15 6.99 2ijeS1 TYR 1115 HE2 0.02 0.05 -0.06 -0.04 6.85 6.83 2ijeS1 ASN 1116 H 0.09 0.58 -0.18 -0.55 8.53 8.48 2ijeS1 ASN 1116 HA 0.23 -0.04 0.31 -0.75 4.76 4.50 2ijeS1 ASN 1116 HB2 0.07 0.35 -0.17 -0.04 2.88 3.09 2ijeS1 ASN 1116 HB3 0.08 -0.03 -0.03 -0.04 2.79 2.77 2ijeS1 ASN 1116 HD21 0.30 -0.01 -0.07 -0.04 7.03 7.21 2ijeS1 ASN 1116 HD22 0.15 0.02 -0.15 -0.04 7.74 7.72 2ijeS1 ALA 1117 H 0.03 0.22 -0.32 -0.55 8.40 7.78 2ijeS1 ALA 1117 HA -0.06 0.03 0.41 -0.75 4.34 3.97 2ijeS1 ALA 1117 HB3 -0.00 0.05 0.00 -0.04 1.41 1.42 2ijeS1 VAL 1118 H 0.02 0.34 -0.31 -0.55 8.24 7.74 2ijeS1 VAL 1118 HA 0.03 -0.00 0.37 -0.75 4.13 3.77 2ijeS1 VAL 1118 HB 0.09 0.11 0.12 -0.04 2.12 2.40 2ijeS1 VAL 1118 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.87 2ijeS1 VAL 1118 HG23 -0.03 0.10 -0.03 -0.04 0.95 0.95 2ijeS1 LEU 1119 H 0.06 0.53 -0.24 -0.55 8.37 8.18 2ijeS1 LEU 1119 HA 0.04 0.04 0.44 -0.75 4.35 4.12 2ijeS1 LEU 1119 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 2ijeS1 LEU 1119 HB3 0.12 0.08 0.15 -0.04 1.64 1.94 2ijeS1 LEU 1119 HG 0.18 -0.03 -0.16 -0.04 1.64 1.59 2ijeS1 LEU 1119 HD13 0.04 0.01 0.03 -0.04 0.93 0.97 2ijeS1 LEU 1119 HD23 -0.88 -0.02 -0.01 -0.04 0.89 -0.05 2ijeS1 GLU 1120 H -0.10 0.59 -0.01 -0.55 8.60 8.54 2ijeS1 GLU 1120 HA -0.68 -0.01 0.36 -0.75 4.29 3.21 2ijeS1 GLU 1120 HB2 -0.27 0.06 0.14 -0.04 2.09 1.98 2ijeS1 GLU 1120 HB3 -0.51 -0.04 -0.03 -0.04 1.99 1.36 2ijeS1 GLU 1120 HG2 -1.82 -0.03 0.09 -0.04 2.34 0.53 2ijeS1 GLU 1120 HG3 -0.40 0.32 0.07 -0.04 2.34 2.29 2ijeS1 ILE 1121 H -0.08 0.66 -0.23 -0.55 8.25 8.05 2ijeS1 ILE 1121 HA -0.14 0.04 0.49 -0.75 4.18 3.81 2ijeS1 ILE 1121 HB 0.04 0.09 0.11 -0.04 1.89 2.09 2ijeS1 ILE 1121 HG12 -0.03 -0.04 -0.03 -0.04 1.49 1.35 2ijeS1 ILE 1121 HG13 -0.04 0.05 0.01 -0.04 1.21 1.18 2ijeS1 ILE 1121 HG23 0.14 0.02 -0.19 -0.04 0.93 0.86 2ijeS1 ILE 1121 HD13 0.23 0.01 -0.12 -0.04 0.88 0.95 2ijeS1 THR 1122 H 0.02 0.62 -0.00 -0.55 8.28 8.37 2ijeS1 THR 1122 HA 0.08 0.02 0.37 -0.75 4.39 4.10 2ijeS1 THR 1122 HB 0.06 -0.06 -0.03 -0.04 4.32 4.25 2ijeS1 THR 1122 HG23 0.07 0.01 -0.05 -0.04 1.22 1.21 2ijeS1 SER 1123 H 0.01 0.65 -0.21 -0.55 8.46 8.37 2ijeS1 SER 1123 HA 0.04 0.03 0.42 -0.75 4.49 4.22 2ijeS1 SER 1123 HB2 0.08 -0.10 0.02 -0.04 3.95 3.91 2ijeS1 SER 1123 HB3 0.08 0.00 0.07 -0.04 3.93 4.04 2ijeS1 SER 1124 H -0.04 0.37 -0.29 -0.55 8.46 7.95 2ijeS1 SER 1124 HA -0.01 -0.02 0.43 -0.75 4.49 4.14 2ijeS1 SER 1124 HB2 -0.15 0.17 0.29 -0.04 3.95 4.22 2ijeS1 SER 1124 HB3 -0.13 0.05 0.22 -0.04 3.93 4.03 2ijeS1 ILE 1125 H 0.03 0.60 -0.04 -0.55 8.25 8.29 2ijeS1 ILE 1125 HA 0.13 0.01 0.36 -0.75 4.18 3.93 2ijeS1 ILE 1125 HB 0.16 0.08 0.05 -0.04 1.89 2.15 2ijeS1 ILE 1125 HG12 0.11 -0.03 -0.01 -0.04 1.49 1.52 2ijeS1 ILE 1125 HG13 0.02 0.03 0.04 -0.04 1.21 1.26 2ijeS1 ILE 1125 HG23 0.44 -0.01 -0.11 -0.04 0.93 1.21 2ijeS1 ILE 1125 HD13 0.20 -0.02 -0.09 -0.04 0.88 0.93 2ijeS1 ASN 1126 H 0.09 0.23 -0.77 -0.55 8.53 7.54 2ijeS1 ASN 1126 HA 0.16 0.08 0.55 -0.75 4.76 4.79 2ijeS1 ASN 1126 HB2 0.05 0.17 0.08 -0.04 2.88 3.15 2ijeS1 ASN 1126 HB3 0.03 0.05 0.06 -0.04 2.79 2.88 2ijeS1 ASN 1126 HD21 -0.09 -0.06 -0.01 -0.04 7.03 6.83 2ijeS1 ASN 1126 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 2ijeS1 ARG 1127 H 0.09 0.51 -0.36 -0.55 8.46 8.15 2ijeS1 ARG 1127 HA 0.05 0.00 0.41 -0.75 4.34 4.05 2ijeS1 ARG 1127 HB2 0.10 0.15 0.13 -0.04 1.90 2.23 2ijeS1 ARG 1127 HB3 0.10 -0.27 0.00 -0.04 1.80 1.60 2ijeS1 ARG 1127 HG2 0.05 -0.08 0.10 -0.04 1.67 1.70 2ijeS1 ARG 1127 HG3 0.04 0.21 0.19 -0.04 1.67 2.07 2ijeS1 ARG 1127 HD2 0.04 0.06 0.04 -0.04 3.22 3.32 2ijeS1 ARG 1127 HD3 0.07 -0.12 0.02 -0.04 3.22 3.14 2ijeS1 SER 1128 H 0.07 0.13 0.20 -0.55 8.46 8.31 2ijeS1 SER 1128 HA 0.15 0.12 0.41 -0.75 4.49 4.42 2ijeS1 SER 1128 HB2 0.19 0.03 0.06 -0.04 3.95 4.19 2ijeS1 SER 1128 HB3 0.03 0.04 0.15 -0.04 3.93 4.12 2ijeS1 ALA 1129 H 0.22 0.04 -0.21 -0.55 8.40 7.90 2ijeS1 ALA 1129 HA 0.14 0.08 0.30 -0.75 4.34 4.10 2ijeS1 ALA 1129 HB3 0.17 0.03 -0.12 -0.04 1.41 1.45 2ijeS1 ILE 1130 H 0.19 0.21 -0.46 -0.55 8.25 7.63 2ijeS1 ILE 1130 HA 0.16 0.14 0.74 -0.75 4.18 4.46 2ijeS1 ILE 1130 HB 0.21 0.13 0.04 -0.04 1.89 2.24 2ijeS1 ILE 1130 HG12 0.07 0.02 -0.05 -0.04 1.49 1.49 2ijeS1 ILE 1130 HG13 0.09 -0.13 -0.16 -0.04 1.21 0.97 2ijeS1 ILE 1130 HG23 0.32 -0.02 -0.08 -0.04 0.93 1.11 2ijeS1 ILE 1130 HD13 0.05 0.03 -0.01 -0.04 0.88 0.91 2ijeS1 PHE 1131 H 0.34 0.62 -0.02 -0.55 8.34 8.73 2ijeS1 PHE 1131 HA 0.06 0.04 0.37 -0.75 4.62 4.33 2ijeS1 PHE 1131 HB2 0.00 0.15 -0.03 -0.04 3.15 3.24 2ijeS1 PHE 1131 HB3 0.03 -0.05 0.07 -0.04 3.06 3.07 2ijeS1 PHE 1131 HD2 -0.14 0.02 -0.13 -0.04 7.28 6.99 2ijeS1 PHE 1131 HE2 -0.17 -0.03 -0.04 -0.04 7.38 7.10 2ijeS1 PHE 1131 HZ -0.14 -0.04 -0.03 -0.04 7.32 7.08 2ijeS1 ARG 1132 H 0.26 0.54 -0.20 -0.55 8.46 8.50 2ijeS1 ARG 1132 HA 0.08 0.03 0.41 -0.75 4.34 4.10 2ijeS1 ARG 1132 HB2 0.09 -0.05 0.10 -0.04 1.90 1.99 2ijeS1 ARG 1132 HB3 0.20 -0.05 0.07 -0.04 1.80 1.98 2ijeS1 ARG 1132 HG2 0.10 0.19 -0.04 -0.04 1.67 1.89 2ijeS1 ARG 1132 HG3 0.02 0.04 -0.29 -0.04 1.67 1.40 2ijeS1 ARG 1132 HD2 0.08 -0.10 -0.09 -0.04 3.22 3.07 2ijeS1 ARG 1132 HD3 -0.38 -0.02 -0.08 -0.04 3.22 2.70 2ijeS1 LEU 1133 H 0.22 0.42 -0.72 -0.55 8.37 7.74 2ijeS1 LEU 1133 HA 0.06 0.11 0.48 -0.75 4.35 4.25 2ijeS1 LEU 1133 HB2 0.18 0.37 0.16 -0.04 1.64 2.30 2ijeS1 LEU 1133 HB3 0.02 -0.24 0.22 -0.04 1.64 1.59 2ijeS1 LEU 1133 HG -0.01 -0.05 0.02 -0.04 1.64 1.56 2ijeS1 LEU 1133 HD13 0.02 0.06 -0.02 -0.04 0.93 0.95 2ijeS1 LEU 1133 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89 2ijeS1 LYS 1134 H 0.06 0.68 -0.12 -0.55 8.42 8.49 2ijeS1 LYS 1134 HA 0.11 0.07 0.25 -0.75 4.32 3.99 2ijeS1 LYS 1134 HB2 0.02 -0.03 0.11 -0.04 1.87 1.93 2ijeS1 LYS 1134 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 2ijeS1 LYS 1134 HG2 0.01 0.30 0.13 -0.04 1.46 1.86 2ijeS1 LYS 1134 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 2ijeS1 LYS 1134 HD2 -0.11 -0.06 0.01 -0.04 1.69 1.49 2ijeS1 LYS 1134 HD3 -0.14 0.07 -0.05 -0.04 1.68 1.52 2ijeS1 LYS 1134 HE2 -0.01 0.02 0.05 -0.04 2.99 3.01 2ijeS1 LYS 1134 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.90 2ijeS1 LYS 1135 H 0.03 0.18 -0.11 -0.55 8.42 7.97 2ijeS1 LYS 1135 HA 0.02 0.06 0.43 -0.75 4.32 4.08 2ijeS1 LYS 1135 HB2 -0.00 0.06 0.07 -0.04 1.87 1.95 2ijeS1 LYS 1135 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.77 2ijeS1 LYS 1135 HG2 0.01 -0.01 0.05 -0.04 1.46 1.46 2ijeS1 LYS 1135 HG3 0.01 -0.00 0.06 -0.04 1.46 1.49 2ijeS1 LYS 1135 HD2 -0.00 0.08 0.05 -0.04 1.69 1.78 2ijeS1 LYS 1135 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.64 2ijeS1 LYS 1135 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 2ijeS1 LYS 1135 HE3 0.00 0.03 0.03 -0.04 2.99 3.01 2ijeS1 THR 1136 H -0.00 0.32 -0.25 -0.55 8.28 7.80 2ijeS1 THR 1136 HA -0.10 0.00 0.49 -0.75 4.39 4.04 2ijeS1 THR 1136 HB -0.24 0.23 0.12 -0.04 4.32 4.39 2ijeS1 THR 1136 HG23 -0.32 0.00 -0.13 -0.04 1.22 0.73 2ijeS1 TRP 1137 H 0.12 0.48 -0.09 -0.55 7.97 7.94 2ijeS1 TRP 1137 HA -0.04 -0.00 0.40 -0.75 4.62 4.22 2ijeS1 TRP 1137 HB2 -0.11 0.11 0.07 -0.04 3.23 3.26 2ijeS1 TRP 1137 HB3 -0.09 -0.05 0.00 -0.04 3.23 3.05 2ijeS1 TRP 1137 HD1 -0.13 0.04 -0.35 -0.04 7.22 6.75 2ijeS1 TRP 1137 HE1 -0.05 0.40 -0.03 -0.04 10.20 10.47 2ijeS1 TRP 1137 HE3 -0.03 -0.03 0.01 -0.04 7.59 7.50 2ijeS1 TRP 1137 HZ2 0.04 0.12 -0.10 -0.04 7.44 7.46 2ijeS1 TRP 1137 HZ3 0.02 -0.08 -0.08 -0.04 7.13 6.94 2ijeS1 TRP 1137 HH2 0.05 -0.03 -0.09 -0.04 7.19 7.08 2ijeS1 LEU 1138 H 0.09 0.32 -0.42 -0.55 8.37 7.81 2ijeS1 LEU 1138 HA 0.07 0.02 0.41 -0.75 4.35 4.10 2ijeS1 LEU 1138 HB2 0.02 0.18 0.11 -0.04 1.64 1.91 2ijeS1 LEU 1138 HB3 0.02 -0.08 0.04 -0.04 1.64 1.58 2ijeS1 LEU 1138 HG 0.05 0.26 0.06 -0.04 1.64 1.97 2ijeS1 LEU 1138 HD13 0.01 -0.03 0.02 -0.04 0.93 0.90 2ijeS1 LEU 1138 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 2ijeS1 LYS 1139 H -0.02 0.34 -0.34 -0.55 8.42 7.85 2ijeS1 LYS 1139 HA -0.01 0.08 0.57 -0.75 4.32 4.21 2ijeS1 LYS 1139 HB2 -0.07 0.17 0.13 -0.04 1.87 2.06 2ijeS1 LYS 1139 HB3 -0.05 -0.12 0.14 -0.04 1.79 1.72 2ijeS1 LYS 1139 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 2ijeS1 LYS 1139 HG3 -0.02 0.09 -0.00 -0.04 1.46 1.48 2ijeS1 LYS 1139 HD2 -0.05 -0.02 -0.12 -0.04 1.69 1.46 2ijeS1 LYS 1139 HD3 -0.04 -0.07 -0.03 -0.04 1.68 1.50 2ijeS1 LYS 1139 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2ijeS1 LYS 1139 HE3 -0.02 0.07 -0.01 -0.04 2.99 2.99 2ijeS1 VAL 1140 H 0.00 0.43 -0.53 -0.55 8.24 7.60 2ijeS1 VAL 1140 HA -0.06 0.01 0.73 -0.75 4.13 4.05 2ijeS1 VAL 1140 HB 0.12 0.16 0.12 -0.04 2.12 2.48 2ijeS1 VAL 1140 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 2ijeS1 VAL 1140 HG23 -0.47 0.05 -0.02 -0.04 0.95 0.47 2ijeS1 SER 1141 H -0.00 0.09 0.15 -0.55 8.46 8.15 2ijeS1 SER 1141 HA 0.02 0.15 0.38 -0.75 4.49 4.28 2ijeS1 SER 1141 HB2 0.01 -0.06 0.15 -0.04 3.95 4.01 2ijeS1 SER 1141 HB3 -0.00 0.14 0.17 -0.04 3.93 4.20 2ijeS1 LYS 1142 H 0.03 0.20 0.21 -0.55 8.42 8.30 2ijeS1 LYS 1142 HA 0.06 0.18 0.48 -0.75 4.32 4.28 2ijeS1 LYS 1142 HB2 0.03 0.04 0.11 -0.04 1.87 2.00 2ijeS1 LYS 1142 HB3 0.03 0.10 0.15 -0.04 1.79 2.03 2ijeS1 LYS 1142 HG2 0.02 -0.12 0.10 -0.04 1.46 1.42 2ijeS1 LYS 1142 HG3 0.02 0.01 -0.17 -0.04 1.46 1.29 2ijeS1 LYS 1142 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 2ijeS1 LYS 1142 HD3 0.02 0.04 0.05 -0.04 1.68 1.74 2ijeS1 LYS 1142 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2ijeS1 LYS 1142 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 2ijeS1 GLN 1143 H 0.03 0.05 -0.22 -0.55 8.47 7.78 2ijeS1 GLN 1143 HA 0.03 0.14 0.48 -0.75 4.36 4.25 2ijeS1 GLN 1143 HB2 0.02 -0.04 0.04 -0.04 2.15 2.13 2ijeS1 GLN 1143 HB3 0.02 0.07 0.01 -0.04 2.02 2.07 2ijeS1 GLN 1143 HG2 0.01 0.06 0.01 -0.04 2.40 2.44 2ijeS1 GLN 1143 HG3 0.01 -0.07 0.04 -0.04 2.39 2.33 2ijeS1 GLN 1143 HE21 0.00 0.02 0.00 -0.04 6.97 6.96 2ijeS1 GLN 1143 HE22 0.01 0.02 0.00 -0.04 7.69 7.67 2ijeS1 THR 1144 H 0.04 0.08 -0.29 -0.55 8.28 7.56 2ijeS1 THR 1144 HA 0.06 0.07 0.40 -0.75 4.39 4.17 2ijeS1 THR 1144 HB 0.06 0.19 0.07 -0.04 4.32 4.60 2ijeS1 THR 1144 HG23 0.09 0.01 -0.17 -0.04 1.22 1.11 2ijeS1 LYS 1145 H 0.10 0.51 -0.13 -0.55 8.42 8.35 2ijeS1 LYS 1145 HA 0.19 0.06 0.35 -0.75 4.32 4.17 2ijeS1 LYS 1145 HB2 0.08 0.02 0.08 -0.04 1.87 2.01 2ijeS1 LYS 1145 HB3 0.08 -0.01 0.00 -0.04 1.79 1.82 2ijeS1 LYS 1145 HG2 0.35 -0.03 -0.02 -0.04 1.46 1.71 2ijeS1 LYS 1145 HG3 0.17 0.20 -0.09 -0.04 1.46 1.70 2ijeS1 LYS 1145 HD2 0.09 -0.09 -0.03 -0.04 1.69 1.62 2ijeS1 LYS 1145 HD3 0.10 -0.05 -0.02 -0.04 1.68 1.66 2ijeS1 LYS 1145 HE2 0.33 0.00 0.05 -0.04 2.99 3.33 2ijeS1 LYS 1145 HE3 0.14 0.38 -0.01 -0.04 2.99 3.46 2ijeS1 SER 1146 H 0.06 0.36 -0.43 -0.55 8.46 7.90 2ijeS1 SER 1146 HA 0.04 0.04 0.47 -0.75 4.49 4.28 2ijeS1 SER 1146 HB2 0.03 0.02 0.12 -0.04 3.95 4.07 2ijeS1 SER 1146 HB3 0.03 0.10 0.19 -0.04 3.93 4.21 2ijeS1 LEU 1147 H 0.05 0.51 -0.12 -0.55 8.37 8.26 2ijeS1 LEU 1147 HA 0.04 0.01 0.40 -0.75 4.35 4.05 2ijeS1 LEU 1147 HB2 0.04 0.08 0.13 -0.04 1.64 1.84 2ijeS1 LEU 1147 HB3 0.06 0.07 0.11 -0.04 1.64 1.83 2ijeS1 LEU 1147 HG 0.05 0.00 -0.13 -0.04 1.64 1.51 2ijeS1 LEU 1147 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 2ijeS1 LEU 1147 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.77 2ijeS1 LEU 1148 H 0.09 0.54 -0.28 -0.55 8.37 8.16 2ijeS1 LEU 1148 HA 0.09 0.01 0.40 -0.75 4.35 4.09 2ijeS1 LEU 1148 HB2 0.16 0.02 0.06 -0.04 1.64 1.85 2ijeS1 LEU 1148 HB3 0.12 0.14 0.10 -0.04 1.64 1.96 2ijeS1 LEU 1148 HG 0.08 -0.03 -0.23 -0.04 1.64 1.42 2ijeS1 LEU 1148 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.01 2ijeS1 LEU 1148 HD23 0.21 0.01 -0.08 -0.04 0.89 0.99 2ijeS1 ASP 1149 H 0.05 0.45 -0.23 -0.55 8.40 8.13 2ijeS1 ASP 1149 HA 0.03 -0.00 0.36 -0.75 4.63 4.27 2ijeS1 ASP 1149 HB2 0.02 0.10 0.15 -0.04 2.71 2.94 2ijeS1 ASP 1149 HB3 0.03 0.14 0.17 -0.04 2.70 2.99 2ijeS1 LYS 1150 H 0.04 0.47 -0.19 -0.55 8.42 8.19 2ijeS1 LYS 1150 HA 0.03 0.01 0.42 -0.75 4.32 4.02 2ijeS1 LYS 1150 HB2 0.04 0.11 0.10 -0.04 1.87 2.08 2ijeS1 LYS 1150 HB3 0.03 -0.03 0.02 -0.04 1.79 1.77 2ijeS1 LYS 1150 HG2 0.03 0.26 0.09 -0.04 1.46 1.80 2ijeS1 LYS 1150 HG3 0.03 -0.04 -0.00 -0.04 1.46 1.41 2ijeS1 LYS 1150 HD2 0.02 -0.01 0.00 -0.04 1.69 1.67 2ijeS1 LYS 1150 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.60 2ijeS1 LYS 1150 HE2 0.02 0.01 -0.02 -0.04 2.99 2.97 2ijeS1 LYS 1150 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2ijeS1 LEU 1151 H 0.05 0.49 -0.18 -0.55 8.37 8.18 2ijeS1 LEU 1151 HA 0.06 0.00 0.38 -0.75 4.35 4.04 2ijeS1 LEU 1151 HB2 0.06 0.11 0.17 -0.04 1.64 1.95 2ijeS1 LEU 1151 HB3 0.06 -0.05 -0.02 -0.04 1.64 1.59 2ijeS1 LEU 1151 HG 0.05 0.22 0.09 -0.04 1.64 1.96 2ijeS1 LEU 1151 HD13 0.06 -0.05 -0.11 -0.04 0.93 0.79 2ijeS1 LEU 1151 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.81 2ijeS1 GLN 1152 H 0.04 0.66 -0.13 -0.55 8.47 8.50 2ijeS1 GLN 1152 HA 0.04 0.01 0.34 -0.75 4.36 4.00 2ijeS1 GLN 1152 HB2 0.02 0.06 0.03 -0.04 2.15 2.22 2ijeS1 GLN 1152 HB3 0.01 -0.07 -0.02 -0.04 2.02 1.90 2ijeS1 GLN 1152 HG2 0.05 -0.08 -0.04 -0.04 2.40 2.29 2ijeS1 GLN 1152 HG3 0.05 0.56 0.03 -0.04 2.39 2.98 2ijeS1 GLN 1152 HE21 0.00 -0.01 -0.09 -0.04 6.97 6.83 2ijeS1 GLN 1152 HE22 0.02 -0.01 -0.22 -0.04 7.69 7.44 2ijeS1 LYS 1153 H 0.03 0.50 -0.24 -0.55 8.42 8.16 2ijeS1 LYS 1153 HA 0.01 -0.05 0.40 -0.75 4.32 3.93 2ijeS1 LYS 1153 HB2 0.03 0.18 0.22 -0.04 1.87 2.25 2ijeS1 LYS 1153 HB3 0.02 -0.07 -0.00 -0.04 1.79 1.70 2ijeS1 LYS 1153 HG2 0.00 -0.09 0.03 -0.04 1.46 1.36 2ijeS1 LYS 1153 HG3 0.01 0.16 0.08 -0.04 1.46 1.66 2ijeS1 LYS 1153 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 2ijeS1 LYS 1153 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2ijeS1 LYS 1153 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2ijeS1 LYS 1153 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 2ijeS1 LEU 1154 H 0.05 0.59 -0.13 -0.55 8.37 8.33 2ijeS1 LEU 1154 HA 0.05 -0.03 0.30 -0.75 4.35 3.92 2ijeS1 LEU 1154 HB2 0.08 -0.01 0.07 -0.04 1.64 1.74 2ijeS1 LEU 1154 HB3 0.09 0.13 0.13 -0.04 1.64 1.95 2ijeS1 LEU 1154 HG 0.18 -0.03 -0.32 -0.04 1.64 1.43 2ijeS1 LEU 1154 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.89 2ijeS1 LEU 1154 HD23 0.24 -0.00 -0.04 -0.04 0.89 1.05 2ijeS1 VAL 1155 H 0.07 0.43 -0.33 -0.55 8.24 7.86 2ijeS1 VAL 1155 HA 0.14 0.14 0.85 -0.75 4.13 4.50 2ijeS1 VAL 1155 HB 0.11 -0.11 0.11 -0.04 2.12 2.19 2ijeS1 VAL 1155 HG13 0.14 -0.01 -0.12 -0.04 0.97 0.94 2ijeS1 VAL 1155 HG23 0.07 0.08 -0.11 -0.04 0.95 0.94 2ijeS1 SER 1156 H 0.03 0.41 -0.41 -0.55 8.46 7.95 2ijeS1 SER 1156 HA -0.05 0.01 0.43 -0.75 4.49 4.13 2ijeS1 SER 1156 HB2 -0.03 0.12 0.14 -0.04 3.95 4.14 2ijeS1 SER 1156 HB3 -0.03 0.11 0.15 -0.04 3.93 4.12 2ijeS1 SER 1157 H -0.25 0.14 0.19 -0.55 8.46 8.00 2ijeS1 SER 1157 HA -1.73 0.14 0.52 -0.75 4.49 2.67 2ijeS1 SER 1157 HB2 -0.69 -0.03 0.11 -0.04 3.95 3.30 2ijeS1 SER 1157 HB3 -0.55 0.08 0.11 -0.04 3.93 3.53 2ijeS1 ASP 1158 H -0.20 0.07 -0.29 -0.55 8.40 7.44 2ijeS1 ASP 1158 HA -0.14 0.02 0.37 -0.75 4.63 4.12 2ijeS1 ASP 1158 HB2 -0.08 0.04 -0.00 -0.04 2.71 2.63 2ijeS1 ASP 1158 HB3 -0.07 0.03 0.02 -0.04 2.70 2.63 2ijeS1 GLY 1159 H -0.09 0.14 0.19 -0.55 8.43 8.13 2ijeS1 GLY 1159 HA2 -0.06 0.05 0.33 -0.51 4.01 3.83 2ijeS1 GLY 1159 HA3 -0.05 0.06 0.41 -0.51 4.01 3.92 2ijeS1 ARG 1160 H -0.13 0.11 -0.06 -0.55 8.46 7.83 2ijeS1 ARG 1160 HA -0.05 0.01 0.30 -0.75 4.34 3.84 2ijeS1 ARG 1160 HB2 -0.04 0.22 0.04 -0.04 1.90 2.09 2ijeS1 ARG 1160 HB3 0.00 -0.00 0.15 -0.04 1.80 1.91 2ijeS1 ARG 1160 HG2 -0.07 -0.08 -0.06 -0.04 1.67 1.41 2ijeS1 ARG 1160 HG3 -0.11 0.02 -0.18 -0.04 1.67 1.36 2ijeS1 ARG 1160 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 2ijeS1 ARG 1160 HD3 -0.16 -0.01 -0.03 -0.04 3.22 2.98 2ijeS1 PHE 1161 H -0.33 0.35 -0.41 -0.55 8.34 7.39 2ijeS1 PHE 1161 HA -0.04 0.38 0.28 -0.75 4.62 4.48 2ijeS1 PHE 1161 HB2 -0.06 0.17 -0.01 -0.04 3.15 3.21 2ijeS1 PHE 1161 HB3 -0.05 -0.11 0.16 -0.04 3.06 3.01 2ijeS1 PHE 1161 HD2 -0.02 0.08 -0.26 -0.04 7.28 7.04 2ijeS1 PHE 1161 HE2 -0.03 0.06 -0.08 -0.04 7.38 7.27 2ijeS1 PHE 1161 HZ -0.02 -0.03 -0.05 -0.04 7.32 7.18 2ijeS1 LYS 1162 H -0.03 0.44 -0.24 -0.55 8.42 8.04 2ijeS1 LYS 1162 HA 0.00 0.10 0.32 -0.75 4.32 3.99 2ijeS1 LYS 1162 HB2 -0.02 0.09 0.13 -0.04 1.87 2.03 2ijeS1 LYS 1162 HB3 -0.02 -0.04 0.09 -0.04 1.79 1.78 2ijeS1 LYS 1162 HG2 -0.01 -0.01 -0.30 -0.04 1.46 1.11 2ijeS1 LYS 1162 HG3 -0.01 -0.00 -0.03 -0.04 1.46 1.38 2ijeS1 LYS 1162 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 2ijeS1 LYS 1162 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 2ijeS1 LYS 1162 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.87 2ijeS1 LYS 1162 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 2ijeS1 ASN 1163 H 0.01 0.17 -0.09 -0.55 8.53 8.07 2ijeS1 ASN 1163 HA 0.00 0.02 0.40 -0.75 4.76 4.43 2ijeS1 ASN 1163 HB2 0.03 0.23 0.14 -0.04 2.88 3.23 2ijeS1 ASN 1163 HB3 0.02 -0.02 0.04 -0.04 2.79 2.79 2ijeS1 ASN 1163 HD21 -0.00 -0.10 -0.01 -0.04 7.03 6.88 2ijeS1 ASN 1163 HD22 0.01 0.44 0.04 -0.04 7.74 8.19 2ijeS1 LEU 1164 H 0.05 0.11 -0.23 -0.55 8.37 7.76 2ijeS1 LEU 1164 HA -0.14 0.06 0.47 -0.75 4.35 3.99 2ijeS1 LEU 1164 HB2 0.05 0.12 0.13 -0.04 1.64 1.90 2ijeS1 LEU 1164 HB3 0.09 0.06 0.13 -0.04 1.64 1.88 2ijeS1 LEU 1164 HG -0.22 0.01 -0.25 -0.04 1.64 1.15 2ijeS1 LEU 1164 HD13 -0.44 -0.02 0.00 -0.04 0.93 0.43 2ijeS1 LEU 1164 HD23 -0.15 -0.04 -0.01 -0.04 0.89 0.64 2ijeS1 ARG 1165 H -0.01 0.77 -0.01 -0.55 8.46 8.65 2ijeS1 ARG 1165 HA -0.11 -0.02 0.39 -0.75 4.34 3.84 2ijeS1 ARG 1165 HB2 -0.04 0.10 0.12 -0.04 1.90 2.05 2ijeS1 ARG 1165 HB3 -0.02 0.09 0.14 -0.04 1.80 1.96 2ijeS1 ARG 1165 HG2 -0.02 -0.03 -0.14 -0.04 1.67 1.43 2ijeS1 ARG 1165 HG3 -0.07 -0.05 0.02 -0.04 1.67 1.53 2ijeS1 ARG 1165 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.13 2ijeS1 ARG 1165 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.08 2ijeS1 GLU 1166 H -0.03 0.57 -0.15 -0.55 8.60 8.45 2ijeS1 GLU 1166 HA -0.01 -0.01 0.44 -0.75 4.29 3.96 2ijeS1 GLU 1166 HB2 -0.00 0.00 0.11 -0.04 2.09 2.16 2ijeS1 GLU 1166 HB3 -0.01 0.13 0.15 -0.04 1.99 2.22 2ijeS1 GLU 1166 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.24 2ijeS1 GLU 1166 HG3 0.01 0.03 -0.17 -0.04 2.34 2.16 2ijeS1 SER 1167 H -0.07 0.47 -0.20 -0.55 8.46 8.12 2ijeS1 SER 1167 HA 0.01 0.01 0.42 -0.75 4.49 4.17 2ijeS1 SER 1167 HB2 -0.02 0.05 0.15 -0.04 3.95 4.09 2ijeS1 SER 1167 HB3 -0.31 0.07 0.12 -0.04 3.93 3.77 2ijeS1 LEU 1168 H -0.15 0.41 -0.34 -0.55 8.37 7.75 2ijeS1 LEU 1168 HA -0.09 0.08 0.46 -0.75 4.35 4.05 2ijeS1 LEU 1168 HB2 -0.08 0.10 0.13 -0.04 1.64 1.75 2ijeS1 LEU 1168 HB3 0.10 -0.05 -0.02 -0.04 1.64 1.64 2ijeS1 LEU 1168 HG -0.54 0.08 -0.03 -0.04 1.64 1.11 2ijeS1 LEU 1168 HD13 -0.17 -0.06 -0.06 -0.04 0.93 0.59 2ijeS1 LEU 1168 HD23 -0.29 -0.01 -0.06 -0.04 0.89 0.49 2ijeS1 ARG 1169 H -0.00 0.34 -0.24 -0.55 8.46 8.01 2ijeS1 ARG 1169 HA 0.06 -0.01 0.44 -0.75 4.34 4.08 2ijeS1 ARG 1169 HB2 0.02 0.03 0.14 -0.04 1.90 2.05 2ijeS1 ARG 1169 HB3 0.02 0.13 0.17 -0.04 1.80 2.08 2ijeS1 ARG 1169 HG2 0.02 -0.01 -0.13 -0.04 1.67 1.52 2ijeS1 ARG 1169 HG3 0.03 -0.03 0.07 -0.04 1.67 1.69 2ijeS1 ARG 1169 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.14 2ijeS1 ARG 1169 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 2ijeS1 ASN 1170 H 0.02 0.32 -0.32 -0.55 8.53 8.01 2ijeS1 ASN 1170 HA 0.03 0.09 0.62 -0.75 4.76 4.74 2ijeS1 ASN 1170 HB2 0.03 0.06 0.16 -0.04 2.88 3.09 2ijeS1 ASN 1170 HB3 0.03 -0.07 0.15 -0.04 2.79 2.85 2ijeS1 ASN 1170 HD21 0.02 -0.10 0.02 -0.04 7.03 6.92 2ijeS1 ASN 1170 HD22 0.02 0.09 0.04 -0.04 7.74 7.85 2ijeS1 CYS 1171 H 0.08 0.40 -0.50 -0.55 8.50 7.93 2ijeS1 CYS 1171 HA -0.07 0.12 1.07 -0.75 4.58 4.95 2ijeS1 CYS 1171 HB2 -0.01 0.22 -0.06 -0.04 2.97 3.08 2ijeS1 CYS 1171 HB3 0.08 0.04 0.05 -0.04 2.97 3.10 2ijeS1 ASP 1172 H -0.11 0.16 0.12 -0.55 8.40 8.02 2ijeS1 ASP 1172 HA 0.05 0.13 0.78 -0.75 4.63 4.85 2ijeS1 ASP 1172 HB2 -0.01 -0.02 0.14 -0.04 2.71 2.78 2ijeS1 ASP 1172 HB3 0.01 0.07 0.04 -0.04 2.70 2.78 2ijeS1 PRO 1173 HA 0.02 0.07 -0.02 -0.51 4.44 4.00 2ijeS1 PRO 1173 HB2 0.04 0.01 0.06 -0.04 2.28 2.35 2ijeS1 PRO 1173 HB3 0.30 0.04 0.09 -0.04 2.02 2.41 2ijeS1 PRO 1173 HG2 0.03 -0.03 0.02 -0.04 2.03 2.02 2ijeS1 PRO 1173 HG3 0.07 0.05 0.04 -0.04 2.03 2.15 2ijeS1 PRO 1173 HD2 0.06 0.01 0.25 -0.04 3.68 3.96 2ijeS1 PRO 1173 HD3 0.24 0.19 0.13 -0.04 3.65 4.17 2ijeS1 PRO 1174 HA -0.22 0.12 0.33 -0.51 4.44 4.15 2ijeS1 PRO 1174 HB2 -2.12 -0.02 -0.17 -0.04 2.28 -0.07 2ijeS1 PRO 1174 HB3 -0.63 0.09 -0.34 -0.04 2.02 1.10 2ijeS1 PRO 1174 HG2 -0.38 0.09 0.04 -0.04 2.03 1.74 2ijeS1 PRO 1174 HG3 -0.36 -0.12 0.05 -0.04 2.03 1.56 2ijeS1 PRO 1174 HD2 -0.08 0.14 0.16 -0.04 3.68 3.86 2ijeS1 PRO 1174 HD3 -0.14 0.03 0.27 -0.04 3.65 3.76 2ijeS1 CYS 1175 H -0.03 0.38 0.22 -0.55 8.50 8.52 2ijeS1 CYS 1175 HA 0.15 0.22 0.61 -0.75 4.58 4.80 2ijeS1 CYS 1175 HB2 -0.10 0.20 -0.15 -0.04 2.97 2.88 2ijeS1 CYS 1175 HB3 -0.22 -0.08 -0.17 -0.04 2.97 2.46 2ijeS1 VAL 1176 H 0.09 0.58 0.30 -0.55 8.24 8.66 2ijeS1 VAL 1176 HA -0.18 0.34 1.06 -0.75 4.13 4.60 2ijeS1 VAL 1176 HB 0.04 -0.27 0.25 -0.04 2.12 2.10 2ijeS1 VAL 1176 HG13 -0.10 0.02 -0.11 -0.04 0.97 0.74 2ijeS1 VAL 1176 HG23 0.36 0.04 -0.11 -0.04 0.95 1.20 2ijeS1 PRO 1177 HA -0.00 0.05 0.51 -0.51 4.44 4.49 2ijeS1 PRO 1177 HB2 0.06 0.02 -0.04 -0.04 2.28 2.28 2ijeS1 PRO 1177 HB3 -0.09 0.11 0.01 -0.04 2.02 2.02 2ijeS1 PRO 1177 HG2 -0.35 -0.06 -0.16 -0.04 2.03 1.43 2ijeS1 PRO 1177 HG3 0.14 0.10 -0.04 -0.04 2.03 2.19 2ijeS1 PRO 1177 HD2 -1.18 0.16 0.14 -0.04 3.68 2.76 2ijeS1 PRO 1177 HD3 -0.43 0.24 -0.09 -0.04 3.65 3.34 2ijeS1 TYR 1178 H -0.00 0.20 0.07 -0.55 8.29 8.00 2ijeS1 TYR 1178 HA -0.04 0.10 0.65 -0.75 4.56 4.52 2ijeS1 TYR 1178 HB2 -0.09 0.10 0.01 -0.04 3.06 3.04 2ijeS1 TYR 1178 HB3 -0.35 0.03 0.13 -0.04 2.98 2.75 2ijeS1 TYR 1178 HD2 -0.53 0.08 0.02 -0.04 7.15 6.67 2ijeS1 TYR 1178 HE2 -0.50 0.08 -0.07 -0.04 6.85 6.32 2ijeS1 LEU 1179 H -0.22 0.24 0.09 -0.55 8.37 7.93 2ijeS1 LEU 1179 HA -0.05 0.14 0.34 -0.75 4.35 4.02 2ijeS1 LEU 1179 HB2 0.02 0.13 0.07 -0.04 1.64 1.82 2ijeS1 LEU 1179 HB3 -0.19 -0.02 0.04 -0.04 1.64 1.42 2ijeS1 LEU 1179 HG -0.13 -0.11 -0.08 -0.04 1.64 1.28 2ijeS1 LEU 1179 HD13 0.27 0.03 -0.00 -0.04 0.93 1.18 2ijeS1 LEU 1179 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2ijeS1 GLY 1180 H -1.54 0.12 -0.16 -0.55 8.43 6.29 2ijeS1 GLY 1180 HA2 -0.40 0.05 0.31 -0.51 4.01 3.46 2ijeS1 GLY 1180 HA3 -0.77 0.09 0.23 -0.51 4.01 3.05 2ijeS1 MET 1181 H -0.75 0.22 -0.42 -0.55 8.47 6.97 2ijeS1 MET 1181 HA -0.10 0.05 0.37 -0.75 4.52 4.08 2ijeS1 MET 1181 HB2 -0.67 -0.03 0.03 -0.04 2.15 1.44 2ijeS1 MET 1181 HB3 -0.55 0.11 0.06 -0.04 2.03 1.61 2ijeS1 MET 1181 HG2 -0.31 -0.03 -0.22 -0.04 2.63 2.03 2ijeS1 MET 1181 HG3 -0.05 0.06 -0.05 -0.04 2.56 2.48 2ijeS1 MET 1181 HE3 -0.83 0.00 -0.07 -0.04 2.10 1.16 2ijeS1 TYR 1182 H -0.26 0.28 -0.10 -0.55 8.29 7.65 2ijeS1 TYR 1182 HA -0.08 0.08 0.50 -0.75 4.56 4.30 2ijeS1 TYR 1182 HB2 -0.22 0.10 0.12 -0.04 3.06 3.02 2ijeS1 TYR 1182 HB3 -0.23 -0.01 -0.02 -0.04 2.98 2.68 2ijeS1 TYR 1182 HD2 -0.11 -0.02 0.00 -0.04 7.15 6.98 2ijeS1 TYR 1182 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 2ijeS1 LEU 1183 H -0.15 0.48 -0.14 -0.55 8.37 8.01 2ijeS1 LEU 1183 HA -0.18 0.03 0.38 -0.75 4.35 3.83 2ijeS1 LEU 1183 HB2 -0.19 0.09 0.10 -0.04 1.64 1.60 2ijeS1 LEU 1183 HB3 -0.38 -0.04 -0.03 -0.04 1.64 1.16 2ijeS1 LEU 1183 HG -0.38 0.20 -0.15 -0.04 1.64 1.26 2ijeS1 LEU 1183 HD13 -0.72 -0.02 -0.11 -0.04 0.93 0.05 2ijeS1 LEU 1183 HD23 -1.17 -0.01 -0.07 -0.04 0.89 -0.41 2ijeS1 THR 1184 H 0.04 0.58 -0.17 -0.55 8.28 8.18 2ijeS1 THR 1184 HA 0.23 -0.02 0.40 -0.75 4.39 4.25 2ijeS1 THR 1184 HB 0.09 0.17 0.16 -0.04 4.32 4.70 2ijeS1 THR 1184 HG23 0.11 -0.02 -0.07 -0.04 1.22 1.21 2ijeS1 ASP 1185 H 0.08 0.46 -0.17 -0.55 8.40 8.22 2ijeS1 ASP 1185 HA 0.10 0.00 0.38 -0.75 4.63 4.36 2ijeS1 ASP 1185 HB2 0.12 0.12 0.17 -0.04 2.71 3.08 2ijeS1 ASP 1185 HB3 0.10 -0.04 0.04 -0.04 2.70 2.76 2ijeS1 LEU 1186 H 0.23 0.52 -0.25 -0.55 8.37 8.33 2ijeS1 LEU 1186 HA 0.22 0.02 0.52 -0.75 4.35 4.36 2ijeS1 LEU 1186 HB2 0.55 0.14 0.21 -0.04 1.64 2.49 2ijeS1 LEU 1186 HB3 0.49 -0.09 0.07 -0.04 1.64 2.07 2ijeS1 LEU 1186 HG 0.16 0.08 0.06 -0.04 1.64 1.89 2ijeS1 LEU 1186 HD13 0.15 -0.00 -0.02 -0.04 0.93 1.02 2ijeS1 LEU 1186 HD23 0.21 0.00 0.08 -0.04 0.89 1.14 2ijeS1 VAL 1187 H 0.35 0.56 -0.03 -0.55 8.24 8.58 2ijeS1 VAL 1187 HA 0.09 -0.03 0.45 -0.75 4.13 3.89 2ijeS1 VAL 1187 HB 0.24 0.14 0.20 -0.04 2.12 2.65 2ijeS1 VAL 1187 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.89 2ijeS1 VAL 1187 HG23 0.27 0.04 0.02 -0.04 0.95 1.24 2ijeS1 PHE 1188 H 0.32 0.59 -0.16 -0.55 8.34 8.54 2ijeS1 PHE 1188 HA 0.05 -0.02 0.34 -0.75 4.62 4.23 2ijeS1 PHE 1188 HB2 0.07 0.09 0.14 -0.04 3.15 3.41 2ijeS1 PHE 1188 HB3 0.07 0.18 0.11 -0.04 3.06 3.37 2ijeS1 PHE 1188 HD2 0.04 0.01 -0.06 -0.04 7.28 7.23 2ijeS1 PHE 1188 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.32 2ijeS1 PHE 1188 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.26 2ijeS1 ILE 1189 H 0.22 0.40 -0.21 -0.55 8.25 8.11 2ijeS1 ILE 1189 HA 0.04 0.03 0.48 -0.75 4.18 3.98 2ijeS1 ILE 1189 HB 0.14 0.07 0.16 -0.04 1.89 2.22 2ijeS1 ILE 1189 HG12 0.13 -0.05 -0.00 -0.04 1.49 1.53 2ijeS1 ILE 1189 HG13 0.22 0.11 0.04 -0.04 1.21 1.54 2ijeS1 ILE 1189 HG23 0.06 -0.03 -0.14 -0.04 0.93 0.78 2ijeS1 ILE 1189 HD13 0.13 -0.04 -0.11 -0.04 0.88 0.82 2ijeS1 GLU 1190 H 0.07 0.62 -0.05 -0.55 8.60 8.69 2ijeS1 GLU 1190 HA -0.01 -0.00 0.42 -0.75 4.29 3.95 2ijeS1 GLU 1190 HB2 -0.01 0.09 0.23 -0.04 2.09 2.35 2ijeS1 GLU 1190 HB3 -0.05 -0.05 -0.02 -0.04 1.99 1.84 2ijeS1 GLU 1190 HG2 0.08 0.19 0.11 -0.04 2.34 2.68 2ijeS1 GLU 1190 HG3 -0.03 -0.15 -0.04 -0.04 2.34 2.08 2ijeS1 GLU 1191 H -0.04 0.69 -0.02 -0.55 8.60 8.68 2ijeS1 GLU 1191 HA -0.06 0.01 0.46 -0.75 4.29 3.95 2ijeS1 GLU 1191 HB2 -0.13 0.06 0.03 -0.04 2.09 2.02 2ijeS1 GLU 1191 HB3 -0.08 -0.07 0.03 -0.04 1.99 1.83 2ijeS1 GLU 1191 HG2 -0.03 0.11 0.09 -0.04 2.34 2.47 2ijeS1 GLU 1191 HG3 -0.01 -0.07 -0.05 -0.04 2.34 2.16 2ijeS1 GLY 1192 H -0.15 0.36 -0.31 -0.55 8.43 7.79 2ijeS1 GLY 1192 HA2 -0.14 0.05 0.63 -0.51 4.01 4.05 2ijeS1 GLY 1192 HA3 -0.21 -0.00 0.32 -0.51 4.01 3.61 2ijeS1 THR 1193 H -0.06 0.45 -0.18 -0.55 8.28 7.93 2ijeS1 THR 1193 HA -0.04 0.13 0.88 -0.75 4.39 4.60 2ijeS1 THR 1193 HB -0.03 0.02 0.01 -0.04 4.32 4.28 2ijeS1 THR 1193 HG23 -0.03 -0.01 0.00 -0.04 1.22 1.14 2ijeS1 PRO 1194 HA -0.04 0.11 0.68 -0.51 4.44 4.68 2ijeS1 PRO 1194 HB2 -0.00 0.18 0.10 -0.04 2.28 2.51 2ijeS1 PRO 1194 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2ijeS1 PRO 1194 HG2 -0.03 -0.03 0.06 -0.04 2.03 1.99 2ijeS1 PRO 1194 HG3 -0.02 -0.02 0.09 -0.04 2.03 2.04 2ijeS1 PRO 1194 HD2 -0.03 0.03 0.22 -0.04 3.68 3.86 2ijeS1 PRO 1194 HD3 -0.03 0.18 0.13 -0.04 3.65 3.88 2ijeS1 ASN 1195 H -0.07 0.15 0.20 -0.55 8.53 8.27 2ijeS1 ASN 1195 HA -0.24 0.07 0.44 -0.75 4.76 4.28 2ijeS1 ASN 1195 HB2 -0.17 -0.02 0.15 -0.04 2.88 2.81 2ijeS1 ASN 1195 HB3 -0.74 -0.03 -0.02 -0.04 2.79 1.96 2ijeS1 ASN 1195 HD21 -0.07 0.01 0.03 -0.04 7.03 6.95 2ijeS1 ASN 1195 HD22 -0.05 -0.01 0.04 -0.04 7.74 7.68 2ijeS1 TYR 1196 H 0.03 0.09 -0.08 -0.55 8.29 7.79 2ijeS1 TYR 1196 HA -0.12 0.17 0.95 -0.75 4.56 4.81 2ijeS1 TYR 1196 HB2 -0.05 -0.01 -0.05 -0.04 3.06 2.91 2ijeS1 TYR 1196 HB3 -0.06 -0.02 -0.20 -0.04 2.98 2.66 2ijeS1 TYR 1196 HD2 -0.07 -0.02 -0.28 -0.04 7.15 6.74 2ijeS1 TYR 1196 HE2 -0.06 -0.00 -0.05 -0.04 6.85 6.69 2ijeS1 THR 1197 H 0.05 0.67 0.18 -0.55 8.28 8.63 2ijeS1 THR 1197 HA 0.01 0.20 0.59 -0.75 4.39 4.43 2ijeS1 THR 1197 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 2ijeS1 THR 1197 HG23 -0.02 0.09 -0.11 -0.04 1.22 1.14 2ijeS1 GLU 1198 H 0.01 0.18 0.17 -0.55 8.60 8.41 2ijeS1 GLU 1198 HA 0.01 0.15 0.37 -0.75 4.29 4.06 2ijeS1 GLU 1198 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 2ijeS1 GLU 1198 HB3 0.00 -0.04 0.11 -0.04 1.99 2.02 2ijeS1 GLU 1198 HG2 -0.00 0.01 -0.10 -0.04 2.34 2.21 2ijeS1 GLU 1198 HG3 -0.00 0.03 0.10 -0.04 2.34 2.43 2ijeS1 ASP 1199 H 0.01 -0.02 -0.34 -0.55 8.40 7.51 2ijeS1 ASP 1199 HA -0.00 0.20 0.56 -0.75 4.63 4.63 2ijeS1 ASP 1199 HB2 0.02 -0.07 -0.04 -0.04 2.71 2.58 2ijeS1 ASP 1199 HB3 0.01 0.07 0.11 -0.04 2.70 2.85 2ijeS1 GLY 1200 H 0.02 0.59 -0.46 -0.55 8.43 8.03 2ijeS1 GLY 1200 HA2 -0.04 0.06 0.23 -0.51 4.01 3.75 2ijeS1 GLY 1200 HA3 -0.05 0.14 0.55 -0.51 4.01 4.13 2ijeS1 LEU 1201 H 0.04 -0.09 -0.21 -0.55 8.37 7.56 2ijeS1 LEU 1201 HA 0.07 0.20 0.70 -0.75 4.35 4.57 2ijeS1 LEU 1201 HB2 0.03 -0.11 -0.01 -0.04 1.64 1.52 2ijeS1 LEU 1201 HB3 0.06 0.06 0.07 -0.04 1.64 1.79 2ijeS1 LEU 1201 HG 0.04 -0.03 -0.16 -0.04 1.64 1.45 2ijeS1 LEU 1201 HD13 0.07 0.00 -0.01 -0.04 0.93 0.95 2ijeS1 LEU 1201 HD23 0.05 0.03 -0.09 -0.04 0.89 0.84 2ijeS1 VAL 1202 H -0.05 0.13 0.16 -0.55 8.24 7.94 2ijeS1 VAL 1202 HA -0.35 0.17 0.50 -0.75 4.13 3.69 2ijeS1 VAL 1202 HB -0.79 -0.05 0.14 -0.04 2.12 1.38 2ijeS1 VAL 1202 HG13 -0.69 -0.00 -0.20 -0.04 0.97 0.04 2ijeS1 VAL 1202 HG23 -0.10 0.02 0.06 -0.04 0.95 0.89 2ijeS1 ASN 1203 H -0.38 0.94 0.38 -0.55 8.53 8.93 2ijeS1 ASN 1203 HA -0.17 0.01 0.59 -0.75 4.76 4.44 2ijeS1 ASN 1203 HB2 -0.12 0.01 -0.27 -0.04 2.88 2.46 2ijeS1 ASN 1203 HB3 -0.18 0.20 0.18 -0.04 2.79 2.94 2ijeS1 ASN 1203 HD21 -0.04 -0.05 0.00 -0.04 7.03 6.91 2ijeS1 ASN 1203 HD22 -0.06 0.41 0.03 -0.04 7.74 8.08 2ijeS1 PHE 1204 H -0.29 0.36 0.13 -0.55 8.34 7.99 2ijeS1 PHE 1204 HA -0.05 0.06 0.35 -0.75 4.62 4.22 2ijeS1 PHE 1204 HB2 -0.02 0.01 0.08 -0.04 3.15 3.18 2ijeS1 PHE 1204 HB3 -0.02 0.02 0.04 -0.04 3.06 3.06 2ijeS1 PHE 1204 HD2 -0.02 -0.02 0.05 -0.04 7.28 7.25 2ijeS1 PHE 1204 HE2 -0.01 0.00 0.03 -0.04 7.38 7.35 2ijeS1 PHE 1204 HZ -0.00 -0.01 0.03 -0.04 7.32 7.30 2ijeS1 SER 1205 H 0.05 0.10 -0.24 -0.55 8.46 7.82 2ijeS1 SER 1205 HA 0.05 0.08 0.41 -0.75 4.49 4.27 2ijeS1 SER 1205 HB2 0.03 0.02 0.08 -0.04 3.95 4.04 2ijeS1 SER 1205 HB3 0.01 -0.02 0.06 -0.04 3.93 3.93 2ijeS1 LYS 1206 H -0.04 0.25 -0.25 -0.55 8.42 7.83 2ijeS1 LYS 1206 HA -0.00 0.06 0.42 -0.75 4.32 4.03 2ijeS1 LYS 1206 HB2 -0.05 0.01 0.02 -0.04 1.87 1.81 2ijeS1 LYS 1206 HB3 -0.10 0.19 0.10 -0.04 1.79 1.94 2ijeS1 LYS 1206 HG2 -0.05 -0.08 -0.24 -0.04 1.46 1.04 2ijeS1 LYS 1206 HG3 -0.02 -0.00 -0.04 -0.04 1.46 1.36 2ijeS1 LYS 1206 HD2 -0.07 0.04 -0.49 -0.04 1.69 1.14 2ijeS1 LYS 1206 HD3 -0.12 -0.05 -0.26 -0.04 1.68 1.21 2ijeS1 LYS 1206 HE2 -0.05 -0.14 -0.08 -0.04 2.99 2.67 2ijeS1 LYS 1206 HE3 -0.02 0.05 -0.15 -0.04 2.99 2.82 2ijeS1 MET 1207 H -0.05 0.27 -0.18 -0.55 8.47 7.96 2ijeS1 MET 1207 HA -0.06 0.04 0.43 -0.75 4.52 4.17 2ijeS1 MET 1207 HB2 0.07 0.12 0.15 -0.04 2.15 2.45 2ijeS1 MET 1207 HB3 -0.01 -0.02 0.03 -0.04 2.03 1.99 2ijeS1 MET 1207 HG2 -0.18 0.12 -0.08 -0.04 2.63 2.44 2ijeS1 MET 1207 HG3 -0.06 -0.03 -0.04 -0.04 2.56 2.39 2ijeS1 MET 1207 HE3 -0.19 0.03 -0.08 -0.04 2.10 1.82 2ijeS1 ARG 1208 H 0.04 0.50 -0.18 -0.55 8.46 8.27 2ijeS1 ARG 1208 HA 0.05 0.02 0.42 -0.75 4.34 4.08 2ijeS1 ARG 1208 HB2 0.03 0.16 0.13 -0.04 1.90 2.18 2ijeS1 ARG 1208 HB3 0.02 -0.03 0.00 -0.04 1.80 1.76 2ijeS1 ARG 1208 HG2 0.04 -0.04 0.02 -0.04 1.67 1.65 2ijeS1 ARG 1208 HG3 0.07 0.15 0.06 -0.04 1.67 1.91 2ijeS1 ARG 1208 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.20 2ijeS1 ARG 1208 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 2ijeS1 MET 1209 H 0.04 0.39 -0.13 -0.55 8.47 8.21 2ijeS1 MET 1209 HA 0.06 0.02 0.44 -0.75 4.52 4.29 2ijeS1 MET 1209 HB2 0.05 0.11 0.18 -0.04 2.15 2.44 2ijeS1 MET 1209 HB3 0.07 -0.01 0.01 -0.04 2.03 2.06 2ijeS1 MET 1209 HG2 0.03 -0.03 0.04 -0.04 2.63 2.63 2ijeS1 MET 1209 HG3 0.02 0.16 0.09 -0.04 2.56 2.79 2ijeS1 MET 1209 HE3 0.05 -0.00 -0.02 -0.04 2.10 2.09 2ijeS1 ILE 1210 H 0.07 0.53 -0.16 -0.55 8.25 8.14 2ijeS1 ILE 1210 HA 0.13 0.03 0.45 -0.75 4.18 4.03 2ijeS1 ILE 1210 HB 0.09 0.12 0.17 -0.04 1.89 2.24 2ijeS1 ILE 1210 HG12 0.14 -0.04 0.06 -0.04 1.49 1.61 2ijeS1 ILE 1210 HG13 0.08 0.05 0.07 -0.04 1.21 1.36 2ijeS1 ILE 1210 HG23 0.32 -0.03 -0.09 -0.04 0.93 1.10 2ijeS1 ILE 1210 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 2ijeS1 SER 1211 H 0.10 0.50 -0.13 -0.55 8.46 8.39 2ijeS1 SER 1211 HA 0.11 -0.01 0.42 -0.75 4.49 4.26 2ijeS1 SER 1211 HB2 0.07 0.07 0.19 -0.04 3.95 4.24 2ijeS1 SER 1211 HB3 0.04 -0.04 -0.02 -0.04 3.93 3.87 2ijeS1 HIS 1212 H 0.15 0.66 -0.10 -0.55 8.41 8.57 2ijeS1 HIS 1212 HA -0.03 -0.01 0.40 -0.75 4.63 4.24 2ijeS1 HIS 1212 HB2 0.01 0.05 0.16 -0.04 3.26 3.44 2ijeS1 HIS 1212 HB3 0.02 0.15 0.14 -0.04 3.20 3.46 2ijeS1 HIS 1212 HD2 0.02 0.01 -0.06 -0.04 6.97 6.89 2ijeS1 HIS 1212 HE1 -0.02 0.00 0.01 -0.04 7.75 7.71 2ijeS1 ILE 1213 H 0.07 0.37 -0.31 -0.55 8.25 7.83 2ijeS1 ILE 1213 HA -0.12 0.04 0.50 -0.75 4.18 3.85 2ijeS1 ILE 1213 HB 0.03 0.16 0.16 -0.04 1.89 2.20 2ijeS1 ILE 1213 HG12 0.10 -0.04 0.02 -0.04 1.49 1.54 2ijeS1 ILE 1213 HG13 0.12 0.09 0.06 -0.04 1.21 1.44 2ijeS1 ILE 1213 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 2ijeS1 ILE 1213 HD13 0.13 -0.02 -0.07 -0.04 0.88 0.88 2ijeS1 ILE 1214 H -0.06 0.49 0.02 -0.55 8.25 8.15 2ijeS1 ILE 1214 HA -0.38 -0.01 0.45 -0.75 4.18 3.49 2ijeS1 ILE 1214 HB -0.04 0.07 0.17 -0.04 1.89 2.05 2ijeS1 ILE 1214 HG12 -0.12 -0.06 0.05 -0.04 1.49 1.32 2ijeS1 ILE 1214 HG13 0.06 0.24 0.09 -0.04 1.21 1.56 2ijeS1 ILE 1214 HG23 -0.11 -0.02 -0.04 -0.04 0.93 0.72 2ijeS1 ILE 1214 HD13 0.23 -0.00 -0.09 -0.04 0.88 0.98 2ijeS1 ARG 1215 H -0.15 0.69 -0.23 -0.55 8.46 8.21 2ijeS1 ARG 1215 HA -0.18 -0.02 0.44 -0.75 4.34 3.82 2ijeS1 ARG 1215 HB2 -0.16 0.19 0.16 -0.04 1.90 2.05 2ijeS1 ARG 1215 HB3 -0.15 -0.03 -0.01 -0.04 1.80 1.57 2ijeS1 ARG 1215 HG2 -0.12 -0.06 0.02 -0.04 1.67 1.47 2ijeS1 ARG 1215 HG3 -0.09 0.08 -0.00 -0.04 1.67 1.61 2ijeS1 ARG 1215 HD2 0.01 -0.03 -0.15 -0.04 3.22 3.01 2ijeS1 ARG 1215 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.13 2ijeS1 GLU 1216 H -0.30 0.39 -0.11 -0.55 8.60 8.04 2ijeS1 GLU 1216 HA -0.36 0.04 0.45 -0.75 4.29 3.67 2ijeS1 GLU 1216 HB2 -0.28 0.04 0.14 -0.04 2.09 1.96 2ijeS1 GLU 1216 HB3 -0.24 0.01 0.07 -0.04 1.99 1.79 2ijeS1 GLU 1216 HG2 -0.28 -0.03 0.08 -0.04 2.34 2.07 2ijeS1 GLU 1216 HG3 -0.37 0.25 0.21 -0.04 2.34 2.39 2ijeS1 ILE 1217 H -0.43 0.40 -0.18 -0.55 8.25 7.50 2ijeS1 ILE 1217 HA -0.18 0.01 0.37 -0.75 4.18 3.62 2ijeS1 ILE 1217 HB -0.48 0.15 0.20 -0.04 1.89 1.71 2ijeS1 ILE 1217 HG12 -1.24 -0.07 0.03 -0.04 1.49 0.17 2ijeS1 ILE 1217 HG13 -0.88 0.25 0.10 -0.04 1.21 0.65 2ijeS1 ILE 1217 HG23 -0.26 -0.02 -0.11 -0.04 0.93 0.51 2ijeS1 ILE 1217 HD13 -0.97 -0.04 -0.04 -0.04 0.88 -0.22 2ijeS1 ARG 1218 H -0.22 0.60 -0.04 -0.55 8.46 8.25 2ijeS1 ARG 1218 HA -0.11 0.03 0.45 -0.75 4.34 3.94 2ijeS1 ARG 1218 HB2 -0.15 0.09 0.16 -0.04 1.90 1.96 2ijeS1 ARG 1218 HB3 -0.10 -0.06 0.07 -0.04 1.80 1.67 2ijeS1 ARG 1218 HG2 -0.05 -0.04 0.07 -0.04 1.67 1.60 2ijeS1 ARG 1218 HG3 -0.16 0.33 0.09 -0.04 1.67 1.89 2ijeS1 ARG 1218 HD2 -0.40 -0.08 -0.02 -0.04 3.22 2.68 2ijeS1 ARG 1218 HD3 -0.22 0.00 -0.01 -0.04 3.22 2.96 2ijeS1 GLN 1219 H -0.22 0.49 -0.25 -0.55 8.47 7.94 2ijeS1 GLN 1219 HA -0.10 -0.04 0.44 -0.75 4.36 3.90 2ijeS1 GLN 1219 HB2 -0.24 -0.04 0.17 -0.04 2.15 2.00 2ijeS1 GLN 1219 HB3 -0.52 0.25 0.25 -0.04 2.02 1.95 2ijeS1 GLN 1219 HG2 -0.20 0.03 -0.25 -0.04 2.40 1.93 2ijeS1 GLN 1219 HG3 -0.13 -0.09 0.07 -0.04 2.39 2.21 2ijeS1 GLN 1219 HE21 -0.17 0.06 0.07 -0.04 6.97 6.89 2ijeS1 GLN 1219 HE22 -0.23 0.01 0.00 -0.04 7.69 7.43 2ijeS1 PHE 1220 H -0.12 0.40 -0.10 -0.55 8.34 7.98 2ijeS1 PHE 1220 HA 0.12 0.02 0.57 -0.75 4.62 4.57 2ijeS1 PHE 1220 HB2 0.29 0.06 0.14 -0.04 3.15 3.61 2ijeS1 PHE 1220 HB3 0.27 0.08 0.09 -0.04 3.06 3.46 2ijeS1 PHE 1220 HD2 0.06 -0.06 -0.04 -0.04 7.28 7.20 2ijeS1 PHE 1220 HE2 0.06 0.03 -0.08 -0.04 7.38 7.35 2ijeS1 PHE 1220 HZ 0.02 0.21 0.04 -0.04 7.32 7.55 2ijeS1 GLN 1221 H 0.12 0.30 -0.23 -0.55 8.47 8.11 2ijeS1 GLN 1221 HA 0.03 0.05 0.51 -0.75 4.36 4.19 2ijeS1 GLN 1221 HB2 -0.12 0.05 0.17 -0.04 2.15 2.21 2ijeS1 GLN 1221 HB3 -0.22 -0.02 0.07 -0.04 2.02 1.80 2ijeS1 GLN 1221 HG2 -1.38 -0.01 -0.11 -0.04 2.40 0.86 2ijeS1 GLN 1221 HG3 -0.50 0.18 -0.02 -0.04 2.39 2.02 2ijeS1 GLN 1221 HE21 -0.19 0.25 0.06 -0.04 6.97 7.05 2ijeS1 GLN 1221 HE22 -0.57 0.37 0.19 -0.04 7.69 7.64 2ijeS1 GLN 1222 H 0.06 0.39 -0.14 -0.55 8.47 8.24 2ijeS1 GLN 1222 HA 0.05 0.04 0.54 -0.75 4.36 4.24 2ijeS1 GLN 1222 HB2 0.01 0.12 0.18 -0.04 2.15 2.41 2ijeS1 GLN 1222 HB3 0.01 -0.11 0.01 -0.04 2.02 1.89 2ijeS1 GLN 1222 HG2 -0.01 -0.08 0.03 -0.04 2.40 2.31 2ijeS1 GLN 1222 HG3 -0.02 0.10 0.07 -0.04 2.39 2.49 2ijeS1 GLN 1222 HE21 -0.04 -0.07 -0.03 -0.04 6.97 6.79 2ijeS1 GLN 1222 HE22 -0.03 -0.03 0.00 -0.04 7.69 7.59 2ijeS1 THR 1223 H 0.10 0.30 -0.05 -0.55 8.28 8.09 2ijeS1 THR 1223 HA -0.00 0.01 0.66 -0.75 4.39 4.30 2ijeS1 THR 1223 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 2ijeS1 THR 1223 HG23 -0.08 0.02 -0.18 -0.04 1.22 0.93 2ijeS1 THR 1224 H -0.04 0.07 0.18 -0.55 8.28 7.94 2ijeS1 THR 1224 HA -0.32 0.26 0.90 -0.75 4.39 4.47 2ijeS1 THR 1224 HB 0.02 0.00 0.10 -0.04 4.32 4.39 2ijeS1 THR 1224 HG23 0.11 0.03 -0.04 -0.04 1.22 1.28 2ijeS1 TYR 1225 H 0.05 0.12 0.15 -0.55 8.29 8.05 2ijeS1 TYR 1225 HA -0.06 0.15 0.61 -0.75 4.56 4.51 2ijeS1 TYR 1225 HB2 -0.06 -0.02 0.09 -0.04 3.06 3.03 2ijeS1 TYR 1225 HB3 -0.03 -0.02 -0.08 -0.04 2.98 2.80 2ijeS1 TYR 1225 HD2 -0.16 -0.03 -0.01 -0.04 7.15 6.91 2ijeS1 TYR 1225 HE2 0.01 0.13 -0.10 -0.04 6.85 6.85 2ijeS1 LYS 1226 H 0.07 0.20 0.08 -0.55 8.42 8.22 2ijeS1 LYS 1226 HA 0.04 0.14 0.62 -0.75 4.32 4.36 2ijeS1 LYS 1226 HB2 0.03 0.00 0.22 -0.04 1.87 2.08 2ijeS1 LYS 1226 HB3 0.02 -0.03 0.15 -0.04 1.79 1.89 2ijeS1 LYS 1226 HG2 0.01 0.02 -0.03 -0.04 1.46 1.41 2ijeS1 LYS 1226 HG3 -0.00 0.09 0.02 -0.04 1.46 1.53 2ijeS1 LYS 1226 HD2 0.01 0.02 0.05 -0.04 1.69 1.72 2ijeS1 LYS 1226 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 2ijeS1 LYS 1226 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2ijeS1 LYS 1226 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2ijeS1 ILE 1227 H 0.07 0.50 -0.27 -0.55 8.25 8.00 2ijeS1 ILE 1227 HA 0.03 0.13 0.85 -0.75 4.18 4.43 2ijeS1 ILE 1227 HB 0.03 -0.00 -0.06 -0.04 1.89 1.82 2ijeS1 ILE 1227 HG12 0.03 0.05 -0.10 -0.04 1.49 1.43 2ijeS1 ILE 1227 HG13 0.10 -0.12 -0.49 -0.04 1.21 0.66 2ijeS1 ILE 1227 HG23 -0.00 0.02 -0.24 -0.04 0.93 0.67 2ijeS1 ILE 1227 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.70 2ijeS1 ASP 1228 H 0.02 0.10 0.09 -0.55 8.40 8.06 2ijeS1 ASP 1228 HA 0.02 0.14 0.59 -0.75 4.63 4.62 2ijeS1 ASP 1228 HB2 0.01 -0.06 0.09 -0.04 2.71 2.71 2ijeS1 ASP 1228 HB3 0.01 0.10 0.06 -0.04 2.70 2.83 2ijeS1 PRO 1229 HA 0.02 0.06 0.46 -0.51 4.44 4.47 2ijeS1 PRO 1229 HB2 0.02 -0.05 -0.01 -0.04 2.28 2.21 2ijeS1 PRO 1229 HB3 0.02 0.08 0.08 -0.04 2.02 2.16 2ijeS1 PRO 1229 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 2ijeS1 PRO 1229 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 2ijeS1 PRO 1229 HD2 0.02 0.05 0.25 -0.04 3.68 3.96 2ijeS1 PRO 1229 HD3 0.02 0.24 0.21 -0.04 3.65 4.08 2ijeS1 GLN 1230 H 0.02 0.15 0.04 -0.55 8.47 8.14 2ijeS1 GLN 1230 HA 0.02 0.24 0.76 -0.75 4.36 4.62 2ijeS1 GLN 1230 HB2 0.02 -0.05 0.21 -0.04 2.15 2.30 2ijeS1 GLN 1230 HB3 0.02 -0.09 0.11 -0.04 2.02 2.01 2ijeS1 GLN 1230 HG2 0.01 0.16 -0.33 -0.04 2.40 2.20 2ijeS1 GLN 1230 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.34 2ijeS1 GLN 1230 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.86 2ijeS1 GLN 1230 HE22 0.01 0.13 -0.25 -0.04 7.69 7.54 2ijeS1 PRO 1231 HA 0.03 0.06 0.38 -0.51 4.44 4.40 2ijeS1 PRO 1231 HB2 0.03 0.06 -0.02 -0.04 2.28 2.31 2ijeS1 PRO 1231 HB3 0.02 0.08 0.08 -0.04 2.02 2.17 2ijeS1 PRO 1231 HG2 0.02 -0.05 0.07 -0.04 2.03 2.04 2ijeS1 PRO 1231 HG3 0.02 0.12 0.05 -0.04 2.03 2.17 2ijeS1 PRO 1231 HD2 0.02 0.19 0.16 -0.04 3.68 4.00 2ijeS1 PRO 1231 HD3 0.02 0.20 -0.03 -0.04 3.65 3.80 2ijeS1 LYS 1232 H 0.03 0.15 -0.19 -0.55 8.42 7.86 2ijeS1 LYS 1232 HA 0.06 0.11 0.45 -0.75 4.32 4.18 2ijeS1 LYS 1232 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 2ijeS1 LYS 1232 HB3 0.03 0.05 -0.02 -0.04 1.79 1.81 2ijeS1 LYS 1232 HG2 0.03 0.03 0.02 -0.04 1.46 1.50 2ijeS1 LYS 1232 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 2ijeS1 LYS 1232 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 2ijeS1 LYS 1232 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2ijeS1 LYS 1232 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2ijeS1 LYS 1232 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2ijeS1 VAL 1233 H 0.05 0.17 -0.13 -0.55 8.24 7.78 2ijeS1 VAL 1233 HA 0.15 0.08 0.46 -0.75 4.13 4.06 2ijeS1 VAL 1233 HB 0.06 0.08 0.15 -0.04 2.12 2.36 2ijeS1 VAL 1233 HG13 0.11 0.03 -0.12 -0.04 0.97 0.95 2ijeS1 VAL 1233 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93 2ijeS1 ILE 1234 H 0.06 0.51 -0.06 -0.55 8.25 8.21 2ijeS1 ILE 1234 HA 0.04 0.05 0.35 -0.75 4.18 3.87 2ijeS1 ILE 1234 HB 0.04 0.06 0.07 -0.04 1.89 2.02 2ijeS1 ILE 1234 HG12 0.03 0.04 -0.01 -0.04 1.49 1.51 2ijeS1 ILE 1234 HG13 0.04 0.12 -0.05 -0.04 1.21 1.27 2ijeS1 ILE 1234 HG23 0.02 0.01 -0.13 -0.04 0.93 0.80 2ijeS1 ILE 1234 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.73 2ijeS1 GLN 1235 H 0.08 0.59 -0.18 -0.55 8.47 8.41 2ijeS1 GLN 1235 HA 0.07 0.01 0.35 -0.75 4.36 4.03 2ijeS1 GLN 1235 HB2 0.07 0.07 0.13 -0.04 2.15 2.38 2ijeS1 GLN 1235 HB3 0.11 0.11 0.14 -0.04 2.02 2.34 2ijeS1 GLN 1235 HG2 0.10 -0.01 -0.13 -0.04 2.40 2.32 2ijeS1 GLN 1235 HG3 0.06 -0.03 0.01 -0.04 2.39 2.40 2ijeS1 GLN 1235 HE21 0.06 -0.02 -0.03 -0.04 6.97 6.94 2ijeS1 GLN 1235 HE22 0.09 -0.00 -0.06 -0.04 7.69 7.67 2ijeS1 TYR 1236 H 0.24 0.39 -0.27 -0.55 8.29 8.10 2ijeS1 TYR 1236 HA 0.19 -0.02 0.42 -0.75 4.56 4.39 2ijeS1 TYR 1236 HB2 0.12 -0.05 0.12 -0.04 3.06 3.20 2ijeS1 TYR 1236 HB3 0.09 0.16 0.24 -0.04 2.98 3.43 2ijeS1 TYR 1236 HD2 0.19 0.00 0.02 -0.04 7.15 7.32 2ijeS1 TYR 1236 HE2 0.24 -0.02 -0.05 -0.04 6.85 6.97 2ijeS1 LEU 1237 H 0.02 0.47 -0.11 -0.55 8.37 8.20 2ijeS1 LEU 1237 HA -0.96 0.04 0.44 -0.75 4.35 3.11 2ijeS1 LEU 1237 HB2 -0.08 0.06 0.10 -0.04 1.64 1.67 2ijeS1 LEU 1237 HB3 -0.27 -0.05 0.02 -0.04 1.64 1.30 2ijeS1 LEU 1237 HG 0.08 0.22 0.04 -0.04 1.64 1.95 2ijeS1 LEU 1237 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 2ijeS1 LEU 1237 HD23 -0.19 -0.02 -0.02 -0.04 0.89 0.61 2ijeS1 LEU 1238 H -0.01 0.45 -0.24 -0.55 8.37 8.03 2ijeS1 LEU 1238 HA 0.03 0.12 0.63 -0.75 4.35 4.38 2ijeS1 LEU 1238 HB2 0.02 0.04 0.04 -0.04 1.64 1.69 2ijeS1 LEU 1238 HB3 -0.02 -0.09 0.10 -0.04 1.64 1.60 2ijeS1 LEU 1238 HG -0.00 0.14 -0.01 -0.04 1.64 1.72 2ijeS1 LEU 1238 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.80 2ijeS1 LEU 1238 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 2ijeS1 ASP 1239 H 0.13 0.30 -0.43 -0.55 8.40 7.85 2ijeS1 ASP 1239 HA 0.07 -0.04 0.50 -0.75 4.63 4.41 2ijeS1 ASP 1239 HB2 0.18 0.14 0.15 -0.04 2.71 3.14 2ijeS1 ASP 1239 HB3 0.26 0.15 0.11 -0.04 2.70 3.18 2ijeS1 GLU 1240 H 0.00 0.07 0.23 -0.55 8.60 8.36 2ijeS1 GLU 1240 HA -0.13 0.26 0.93 -0.75 4.29 4.60 2ijeS1 GLU 1240 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 2ijeS1 GLU 1240 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.02 2ijeS1 GLU 1240 HG2 0.19 0.05 -0.13 -0.04 2.34 2.41 2ijeS1 GLU 1240 HG3 0.04 0.20 -0.19 -0.04 2.34 2.35 2ijeS1 SER 1241 H -0.04 0.03 0.07 -0.55 8.46 7.98 2ijeS1 SER 1241 HA -0.00 0.08 0.33 -0.75 4.49 4.14 2ijeS1 SER 1241 HB2 0.07 0.04 0.05 -0.04 3.95 4.07 2ijeS1 SER 1241 HB3 0.05 -0.03 0.13 -0.04 3.93 4.04 2ijeS1 PHE 1242 H -0.44 0.06 -0.41 -0.55 8.34 6.99 2ijeS1 PHE 1242 HA -0.03 0.27 0.92 -0.75 4.62 5.03 2ijeS1 PHE 1242 HB2 -0.06 0.04 0.05 -0.04 3.15 3.14 2ijeS1 PHE 1242 HB3 -0.04 -0.04 -0.10 -0.04 3.06 2.84 2ijeS1 PHE 1242 HD2 -0.11 -0.05 -0.25 -0.04 7.28 6.84 2ijeS1 PHE 1242 HE2 -0.34 0.07 -0.02 -0.04 7.38 7.05 2ijeS1 PHE 1242 HZ -1.62 0.03 -0.04 -0.04 7.32 5.65 2ijeS1 MET 1243 H -0.25 0.36 -0.23 -0.55 8.47 7.79 2ijeS1 MET 1243 HA -0.13 0.02 0.31 -0.75 4.52 3.96 2ijeS1 MET 1243 HB2 -0.07 0.04 0.05 -0.04 2.15 2.13 2ijeS1 MET 1243 HB3 -0.06 -0.06 -0.10 -0.04 2.03 1.77 2ijeS1 MET 1243 HG2 -0.31 -0.06 0.09 -0.04 2.63 2.31 2ijeS1 MET 1243 HG3 -0.06 -0.04 0.07 -0.04 2.56 2.49 2ijeS1 MET 1243 HE3 -0.12 0.02 0.02 -0.04 2.10 1.98 2ijeS1 LEU 1244 H -0.00 0.23 0.18 -0.55 8.37 8.23 2ijeS1 LEU 1244 HA 0.02 0.12 0.84 -0.75 4.35 4.57 2ijeS1 LEU 1244 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 2ijeS1 LEU 1244 HB3 0.03 -0.12 -0.09 -0.04 1.64 1.42 2ijeS1 LEU 1244 HG 0.06 0.23 -0.14 -0.04 1.64 1.75 2ijeS1 LEU 1244 HD13 0.02 0.00 -0.09 -0.04 0.93 0.83 2ijeS1 LEU 1244 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 2ijeS1 ASP 1245 H 0.02 0.12 0.10 -0.55 8.40 8.09 2ijeS1 ASP 1245 HA 0.02 0.21 0.50 -0.75 4.63 4.60 2ijeS1 ASP 1245 HB2 0.02 -0.07 0.17 -0.04 2.71 2.79 2ijeS1 ASP 1245 HB3 0.02 0.13 0.10 -0.04 2.70 2.90 2ijeS1 GLU 1246 H 0.03 0.19 0.17 -0.55 8.60 8.44 2ijeS1 GLU 1246 HA 0.04 0.12 0.38 -0.75 4.29 4.08 2ijeS1 GLU 1246 HB2 0.03 0.08 0.16 -0.04 2.09 2.31 2ijeS1 GLU 1246 HB3 0.02 -0.05 0.16 -0.04 1.99 2.09 2ijeS1 GLU 1246 HG2 0.02 -0.00 -0.33 -0.04 2.34 1.98 2ijeS1 GLU 1246 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 2ijeS1 GLU 1247 H 0.03 0.08 -0.15 -0.55 8.60 8.02 2ijeS1 GLU 1247 HA 0.07 0.12 0.53 -0.75 4.29 4.26 2ijeS1 GLU 1247 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 2ijeS1 GLU 1247 HB3 0.05 0.06 0.01 -0.04 1.99 2.07 2ijeS1 GLU 1247 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 2ijeS1 GLU 1247 HG3 0.02 0.03 -0.01 -0.04 2.34 2.33 2ijeS1 SER 1248 H 0.04 0.08 -0.20 -0.55 8.46 7.84 2ijeS1 SER 1248 HA 0.04 0.08 0.42 -0.75 4.49 4.27 2ijeS1 SER 1248 HB2 0.03 0.02 0.06 -0.04 3.95 4.02 2ijeS1 SER 1248 HB3 0.03 0.10 0.01 -0.04 3.93 4.02 2ijeS1 LEU 1249 H 0.05 0.54 -0.29 -0.55 8.37 8.12 2ijeS1 LEU 1249 HA 0.04 0.11 0.39 -0.75 4.35 4.13 2ijeS1 LEU 1249 HB2 0.07 0.10 0.06 -0.04 1.64 1.84 2ijeS1 LEU 1249 HB3 0.07 -0.04 -0.09 -0.04 1.64 1.54 2ijeS1 LEU 1249 HG 0.03 0.03 -0.19 -0.04 1.64 1.47 2ijeS1 LEU 1249 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 2ijeS1 LEU 1249 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.71 2ijeS1 TYR 1250 H 0.18 0.35 -0.12 -0.55 8.29 8.14 2ijeS1 TYR 1250 HA 0.03 0.07 0.48 -0.75 4.56 4.39 2ijeS1 TYR 1250 HB2 0.03 0.00 0.13 -0.04 3.06 3.17 2ijeS1 TYR 1250 HB3 0.02 0.06 0.07 -0.04 2.98 3.09 2ijeS1 TYR 1250 HD2 0.03 -0.05 -0.09 -0.04 7.15 7.00 2ijeS1 TYR 1250 HE2 0.04 0.01 -0.11 -0.04 6.85 6.74 2ijeS1 GLU 1251 H 0.10 0.40 -0.27 -0.55 8.60 8.29 2ijeS1 GLU 1251 HA 0.03 0.03 0.45 -0.75 4.29 4.04 2ijeS1 GLU 1251 HB2 0.07 0.01 0.11 -0.04 2.09 2.24 2ijeS1 GLU 1251 HB3 0.04 0.05 0.18 -0.04 1.99 2.22 2ijeS1 GLU 1251 HG2 0.01 0.04 -0.22 -0.04 2.34 2.13 2ijeS1 GLU 1251 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 2ijeS1 SER 1252 H 0.01 0.60 -0.14 -0.55 8.46 8.39 2ijeS1 SER 1252 HA -0.01 0.01 0.41 -0.75 4.49 4.15 2ijeS1 SER 1252 HB2 -0.00 0.08 0.11 -0.04 3.95 4.09 2ijeS1 SER 1252 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.90 2ijeS1 SER 1253 H -0.06 0.38 -0.30 -0.55 8.46 7.93 2ijeS1 SER 1253 HA -0.06 0.04 0.37 -0.75 4.49 4.08 2ijeS1 SER 1253 HB2 -0.08 0.05 0.19 -0.04 3.95 4.07 2ijeS1 SER 1253 HB3 -0.34 0.07 0.19 -0.04 3.93 3.80 2ijeS1 LEU 1254 H -0.19 0.42 -0.26 -0.55 8.37 7.79 2ijeS1 LEU 1254 HA -0.12 0.11 0.31 -0.75 4.35 3.90 2ijeS1 LEU 1254 HB2 -0.07 0.17 0.12 -0.04 1.64 1.82 2ijeS1 LEU 1254 HB3 -0.05 -0.10 0.01 -0.04 1.64 1.47 2ijeS1 LEU 1254 HG -0.43 0.21 0.09 -0.04 1.64 1.48 2ijeS1 LEU 1254 HD13 0.08 -0.04 -0.01 -0.04 0.93 0.92 2ijeS1 LEU 1254 HD23 -0.11 -0.01 0.02 -0.04 0.89 0.74 2ijeS1 LEU 1255 H -0.05 0.35 -0.43 -0.55 8.37 7.69 2ijeS1 LEU 1255 HA -0.02 0.02 0.53 -0.75 4.35 4.13 2ijeS1 LEU 1255 HB2 -0.02 0.16 0.12 -0.04 1.64 1.85 2ijeS1 LEU 1255 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.55 2ijeS1 LEU 1255 HG -0.01 0.16 0.02 -0.04 1.64 1.77 2ijeS1 LEU 1255 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 2ijeS1 LEU 1255 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.76 2ijeS1 ILE 1256 H -0.04 0.39 -0.13 -0.55 8.25 7.91 2ijeS1 ILE 1256 HA -0.03 0.03 0.59 -0.75 4.18 4.02 2ijeS1 ILE 1256 HB -0.04 0.08 0.16 -0.04 1.89 2.05 2ijeS1 ILE 1256 HG12 -0.03 -0.02 0.02 -0.04 1.49 1.42 2ijeS1 ILE 1256 HG13 -0.03 0.03 -0.01 -0.04 1.21 1.16 2ijeS1 ILE 1256 HG23 -0.03 -0.04 -0.11 -0.04 0.93 0.71 2ijeS1 ILE 1256 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.78 2ijeS1 GLU 1257 H -0.04 0.58 -0.15 -0.55 8.60 8.44 2ijeS1 GLU 1257 HA -0.02 0.10 0.69 -0.75 4.29 4.31 2ijeS1 GLU 1257 HB2 -0.01 -0.06 -0.13 -0.04 2.09 1.85 2ijeS1 GLU 1257 HB3 -0.02 0.03 0.10 -0.04 1.99 2.07 2ijeS1 GLU 1257 HG2 -0.00 0.09 -0.04 -0.04 2.34 2.34 2ijeS1 GLU 1257 HG3 -0.00 0.04 0.05 -0.04 2.34 2.38 2ijeS1 PRO 1258 HA -0.02 0.08 0.51 -0.51 4.44 4.50 2ijeS1 PRO 1258 HB2 -0.00 -0.03 0.02 -0.04 2.28 2.22 2ijeS1 PRO 1258 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.04 2ijeS1 PRO 1258 HG2 -0.01 -0.05 0.05 -0.04 2.03 1.98 2ijeS1 PRO 1258 HG3 -0.01 0.16 0.08 -0.04 2.03 2.21 2ijeS1 PRO 1258 HD2 -0.01 0.01 0.12 -0.04 3.68 3.75 2ijeS1 PRO 1258 HD3 -0.02 0.23 -0.28 -0.04 3.65 3.55 2ijeS1 LYS 1259 H -0.00 0.06 0.11 -0.55 8.42 8.03 2ijeS1 LYS 1259 HA 0.01 0.17 0.28 -0.75 4.32 4.03 2ijeS1 LYS 1259 HB2 0.02 -0.02 0.11 -0.04 1.87 1.94 2ijeS1 LYS 1259 HB3 0.03 -0.00 0.09 -0.04 1.79 1.87 2ijeS1 LYS 1259 HG2 0.02 0.09 0.03 -0.04 1.46 1.55 2ijeS1 LYS 1259 HG3 0.02 -0.00 0.09 -0.04 1.46 1.52 2ijeS1 LYS 1259 HD2 0.06 -0.03 0.03 -0.04 1.69 1.72 2ijeS1 LYS 1259 HD3 0.07 -0.01 0.03 -0.04 1.68 1.73 2ijeS1 LYS 1259 HE2 0.14 0.04 -0.00 -0.04 2.99 3.13 2ijeS1 LYS 1259 HE3 0.14 -0.00 0.01 -0.04 2.99 3.10