============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 2 0.840 64.353 56.841 -40.337 -99.200 -91.000 TYR 5 0.840 64.340 63.629 -41.551 -99.200 -91.000 TYR 14 0.840 64.022 78.134 -30.597 -99.200 -91.000 PHE 26 1.000 67.940 67.698 -39.034 -99.200 -91.000 TYR 37 0.840 60.919 71.510 -43.086 -99.200 -91.000 PHE 59 1.000 66.020 81.531 -32.609 -99.200 -91.000 TYR 69 0.840 49.317 70.194 -36.605 -99.200 -91.000 TYR 78 0.840 39.931 65.257 -30.224 -99.200 -91.000 TYR 89 0.840 35.606 78.960 -19.229 -99.200 -91.000 TYR 105 0.840 34.887 74.835 -32.116 -99.200 -91.000 TYR 114 0.840 34.253 70.425 -28.840 -99.200 -91.000 TYR 125 0.840 37.849 78.071 -6.183 -99.200 -91.000 PHE 141 1.000 39.482 68.344 -18.514 -99.200 -91.000 PHE 165 1.000 47.603 64.498 -13.685 -99.200 -91.000 HIS 198 0.900 56.732 52.220 -43.516 -99.200 -91.000 TYR 207 0.840 63.214 58.912 -22.955 -99.200 -91.000 PHE 228 1.000 63.975 68.039 -19.462 -99.200 -91.000 PHE 243 1.000 68.941 56.065 -36.255 -99.200 -91.000 TRP 251 1.040 69.753 62.704 -40.085 -99.200 -91.000 TRP6 251 1.020 69.218 60.671 -39.004 -99.200 -91.000 PHE 253 1.000 69.073 65.271 -43.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wviA1 THR 1002 HA -0.06 -0.11 0.20 -0.75 4.39 3.67 1wviA1 THR 1002 HB -0.01 -0.02 -0.01 -0.04 4.32 4.24 1wviA1 THR 1002 HG23 0.06 0.03 -0.08 -0.04 1.22 1.19 1wviA1 TYR 1003 H 0.17 0.03 0.07 -0.55 8.29 8.01 1wviA1 TYR 1003 HA 0.04 0.19 0.76 -0.75 4.56 4.79 1wviA1 TYR 1003 HB2 0.21 -0.09 0.05 -0.04 3.06 3.19 1wviA1 TYR 1003 HB3 -0.20 0.08 -0.06 -0.04 2.98 2.76 1wviA1 TYR 1003 HD2 0.22 0.05 -0.22 -0.04 7.15 7.16 1wviA1 TYR 1003 HE2 0.32 0.01 -0.06 -0.04 6.85 7.07 1wviA1 LYS 1004 H 0.10 0.47 0.36 -0.55 8.42 8.78 1wviA1 LYS 1004 HA 0.16 0.16 0.82 -0.75 4.32 4.71 1wviA1 LYS 1004 HB2 0.03 -0.05 0.07 -0.04 1.87 1.87 1wviA1 LYS 1004 HB3 0.05 -0.00 0.11 -0.04 1.79 1.91 1wviA1 LYS 1004 HG2 0.02 0.13 0.01 -0.04 1.46 1.58 1wviA1 LYS 1004 HG3 0.01 -0.08 0.03 -0.04 1.46 1.38 1wviA1 LYS 1004 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 1wviA1 LYS 1004 HD3 0.08 0.07 -0.30 -0.04 1.68 1.49 1wviA1 LYS 1004 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.88 1wviA1 LYS 1004 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.88 1wviA1 GLY 1005 H 0.02 0.35 0.14 -0.55 8.43 8.40 1wviA1 GLY 1005 HA2 0.20 0.39 0.81 -0.51 4.01 4.90 1wviA1 GLY 1005 HA3 0.06 -0.05 0.16 -0.51 4.01 3.67 1wviA1 TYR 1006 H 0.32 0.51 0.20 -0.55 8.29 8.77 1wviA1 TYR 1006 HA 0.05 0.22 1.16 -0.75 4.56 5.23 1wviA1 TYR 1006 HB2 0.18 0.05 0.08 -0.04 3.06 3.33 1wviA1 TYR 1006 HB3 0.14 -0.06 -0.11 -0.04 2.98 2.92 1wviA1 TYR 1006 HD2 0.10 0.03 -0.25 -0.04 7.15 6.99 1wviA1 TYR 1006 HE2 -0.03 0.04 -0.22 -0.04 6.85 6.60 1wviA1 LEU 1007 H 0.02 0.73 0.37 -0.55 8.37 8.94 1wviA1 LEU 1007 HA 0.09 0.22 0.90 -0.75 4.35 4.81 1wviA1 LEU 1007 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 1wviA1 LEU 1007 HB3 0.02 -0.06 0.02 -0.04 1.64 1.57 1wviA1 LEU 1007 HG 0.00 -0.00 -0.24 -0.04 1.64 1.36 1wviA1 LEU 1007 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.74 1wviA1 LEU 1007 HD23 0.02 0.02 -0.19 -0.04 0.89 0.70 1wviA1 ILE 1008 H 0.10 0.65 0.42 -0.55 8.25 8.87 1wviA1 ILE 1008 HA 0.01 0.25 1.27 -0.75 4.18 4.96 1wviA1 ILE 1008 HB 0.14 -0.05 0.01 -0.04 1.89 1.94 1wviA1 ILE 1008 HG12 0.17 0.05 -0.27 -0.04 1.49 1.40 1wviA1 ILE 1008 HG13 0.23 -0.03 -0.68 -0.04 1.21 0.69 1wviA1 ILE 1008 HG23 -0.01 0.06 -0.08 -0.04 0.93 0.87 1wviA1 ILE 1008 HD13 0.27 0.00 -0.17 -0.04 0.88 0.94 1wviA1 ASP 1009 H -0.04 0.65 0.41 -0.55 8.40 8.87 1wviA1 ASP 1009 HA -0.01 0.30 0.68 -0.75 4.63 4.84 1wviA1 ASP 1009 HB2 -0.05 0.02 0.20 -0.04 2.71 2.84 1wviA1 ASP 1009 HB3 -0.07 -0.06 0.20 -0.04 2.70 2.73 1wviA1 LEU 1010 H -0.02 0.08 0.18 -0.55 8.37 8.06 1wviA1 LEU 1010 HA 0.03 0.24 0.67 -0.75 4.35 4.53 1wviA1 LEU 1010 HB2 0.04 -0.15 0.21 -0.04 1.64 1.70 1wviA1 LEU 1010 HB3 0.21 0.02 0.05 -0.04 1.64 1.88 1wviA1 LEU 1010 HG 0.07 0.07 -0.17 -0.04 1.64 1.56 1wviA1 LEU 1010 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 1wviA1 LEU 1010 HD23 0.14 0.04 -0.09 -0.04 0.89 0.94 1wviA1 ASP 1011 H -0.12 0.04 0.16 -0.55 8.40 7.93 1wviA1 ASP 1011 HA -1.22 0.15 0.44 -0.75 4.63 3.25 1wviA1 ASP 1011 HB2 -0.15 0.01 0.16 -0.04 2.71 2.69 1wviA1 ASP 1011 HB3 -0.16 -0.05 0.17 -0.04 2.70 2.62 1wviA1 GLY 1012 H -0.56 0.76 0.45 -0.55 8.43 8.54 1wviA1 GLY 1012 HA2 -0.16 -0.04 0.45 -0.51 4.01 3.75 1wviA1 GLY 1012 HA3 -0.13 0.02 0.75 -0.51 4.01 4.14 1wviA1 THR 1013 H -0.25 0.39 -0.27 -0.55 8.28 7.60 1wviA1 THR 1013 HA -0.13 0.20 0.89 -0.75 4.39 4.60 1wviA1 THR 1013 HB -0.12 0.33 0.01 -0.04 4.32 4.50 1wviA1 THR 1013 HG23 -0.17 0.01 -0.22 -0.04 1.22 0.81 1wviA1 ILE 1014 H -0.12 0.45 0.22 -0.55 8.25 8.24 1wviA1 ILE 1014 HA -0.04 0.09 0.86 -0.75 4.18 4.34 1wviA1 ILE 1014 HB 0.04 0.01 0.02 -0.04 1.89 1.92 1wviA1 ILE 1014 HG12 0.05 0.11 0.15 -0.04 1.49 1.75 1wviA1 ILE 1014 HG13 0.28 -0.04 -0.26 -0.04 1.21 1.16 1wviA1 ILE 1014 HG23 0.01 0.03 -0.06 -0.04 0.93 0.87 1wviA1 ILE 1014 HD13 0.11 0.00 -0.08 -0.04 0.88 0.88 1wviA1 TYR 1015 H -0.23 0.21 -0.18 -0.55 8.29 7.54 1wviA1 TYR 1015 HA -0.20 -0.05 0.23 -0.75 4.56 3.79 1wviA1 TYR 1015 HB2 -0.83 0.19 0.12 -0.04 3.06 2.49 1wviA1 TYR 1015 HB3 -0.81 0.28 0.05 -0.04 2.98 2.47 1wviA1 TYR 1015 HD2 -0.30 0.16 -0.36 -0.04 7.15 6.61 1wviA1 TYR 1015 HE2 -0.04 -0.00 -0.16 -0.04 6.85 6.62 1wviA1 LYS 1016 H 0.04 0.83 -0.01 -0.55 8.42 8.73 1wviA1 LYS 1016 HA -0.24 -0.12 0.83 -0.75 4.32 4.04 1wviA1 LYS 1016 HB2 -0.08 0.02 -0.19 -0.04 1.87 1.57 1wviA1 LYS 1016 HB3 -0.01 0.07 -0.02 -0.04 1.79 1.78 1wviA1 LYS 1016 HG2 -0.00 -0.00 -0.20 -0.04 1.46 1.22 1wviA1 LYS 1016 HG3 -0.05 -0.07 0.01 -0.04 1.46 1.31 1wviA1 LYS 1016 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.66 1wviA1 LYS 1016 HD3 -0.03 -0.07 0.05 -0.04 1.68 1.59 1wviA1 LYS 1016 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 1wviA1 LYS 1016 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1wviA1 GLY 1017 H -0.05 0.03 0.08 -0.55 8.43 7.95 1wviA1 GLY 1017 HA2 0.10 0.01 0.33 -0.51 4.01 3.94 1wviA1 GLY 1017 HA3 0.08 0.03 0.50 -0.51 4.01 4.11 1wviA1 LYS 1018 H 0.11 0.10 0.25 -0.55 8.42 8.33 1wviA1 LYS 1018 HA 0.21 0.12 0.60 -0.75 4.32 4.50 1wviA1 LYS 1018 HB2 0.08 0.00 0.09 -0.04 1.87 2.00 1wviA1 LYS 1018 HB3 0.07 0.05 0.10 -0.04 1.79 1.98 1wviA1 LYS 1018 HG2 0.05 0.04 0.04 -0.04 1.46 1.54 1wviA1 LYS 1018 HG3 0.08 0.01 -0.01 -0.04 1.46 1.50 1wviA1 LYS 1018 HD2 0.09 -0.20 0.04 -0.04 1.69 1.59 1wviA1 LYS 1018 HD3 0.06 0.05 0.08 -0.04 1.68 1.83 1wviA1 LYS 1018 HE2 0.04 0.05 0.02 -0.04 2.99 3.06 1wviA1 LYS 1018 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 1wviA1 ASP 1019 H 0.14 0.08 0.09 -0.55 8.40 8.16 1wviA1 ASP 1019 HA 0.14 0.08 0.57 -0.75 4.63 4.67 1wviA1 ASP 1019 HB2 0.08 0.11 0.13 -0.04 2.71 2.99 1wviA1 ASP 1019 HB3 0.08 0.04 0.11 -0.04 2.70 2.89 1wviA1 ARG 1020 H 0.15 0.14 0.19 -0.55 8.46 8.40 1wviA1 ARG 1020 HA 0.11 0.10 0.93 -0.75 4.34 4.73 1wviA1 ARG 1020 HB2 0.20 -0.04 0.03 -0.04 1.90 2.04 1wviA1 ARG 1020 HB3 0.60 0.16 0.05 -0.04 1.80 2.56 1wviA1 ARG 1020 HG2 0.18 -0.05 0.15 -0.04 1.67 1.90 1wviA1 ARG 1020 HG3 0.12 -0.05 0.02 -0.04 1.67 1.71 1wviA1 ARG 1020 HD2 0.19 0.23 0.08 -0.04 3.22 3.69 1wviA1 ARG 1020 HD3 0.09 -0.02 0.04 -0.04 3.22 3.28 1wviA1 ILE 1021 H 0.04 0.36 0.01 -0.55 8.25 8.11 1wviA1 ILE 1021 HA 0.03 0.25 0.84 -0.75 4.18 4.54 1wviA1 ILE 1021 HB -0.02 0.02 -0.15 -0.04 1.89 1.71 1wviA1 ILE 1021 HG12 -0.01 0.12 -0.21 -0.04 1.49 1.35 1wviA1 ILE 1021 HG13 -0.01 -0.16 -0.58 -0.04 1.21 0.41 1wviA1 ILE 1021 HG23 -0.01 -0.06 -0.02 -0.04 0.93 0.80 1wviA1 ILE 1021 HD13 -0.07 -0.02 -0.41 -0.04 0.88 0.34 1wviA1 PRO 1022 HA 0.06 0.13 0.43 -0.51 4.44 4.54 1wviA1 PRO 1022 HB2 0.04 0.07 -0.02 -0.04 2.28 2.34 1wviA1 PRO 1022 HB3 0.05 0.10 0.09 -0.04 2.02 2.21 1wviA1 PRO 1022 HG2 0.03 -0.06 0.08 -0.04 2.03 2.04 1wviA1 PRO 1022 HG3 0.03 0.11 0.06 -0.04 2.03 2.20 1wviA1 PRO 1022 HD2 0.03 0.14 0.19 -0.04 3.68 4.01 1wviA1 PRO 1022 HD3 0.05 0.19 -0.01 -0.04 3.65 3.84 1wviA1 ALA 1023 H 0.03 0.12 -0.24 -0.55 8.40 7.77 1wviA1 ALA 1023 HA 0.06 0.14 0.41 -0.75 4.34 4.20 1wviA1 ALA 1023 HB3 0.03 -0.02 0.06 -0.04 1.41 1.43 1wviA1 GLY 1024 H 0.02 0.20 -0.24 -0.55 8.43 7.86 1wviA1 GLY 1024 HA2 0.00 0.04 0.45 -0.51 4.01 3.99 1wviA1 GLY 1024 HA3 -0.00 0.08 0.42 -0.51 4.01 3.99 1wviA1 GLU 1025 H 0.05 0.39 0.01 -0.55 8.60 8.50 1wviA1 GLU 1025 HA 0.06 0.04 0.40 -0.75 4.29 4.03 1wviA1 GLU 1025 HB2 0.06 0.01 0.13 -0.04 2.09 2.25 1wviA1 GLU 1025 HB3 0.07 0.11 0.04 -0.04 1.99 2.16 1wviA1 GLU 1025 HG2 0.10 0.08 0.11 -0.04 2.34 2.58 1wviA1 GLU 1025 HG3 0.06 0.02 0.07 -0.04 2.34 2.46 1wviA1 ASP 1026 H 0.07 0.52 -0.24 -0.55 8.40 8.20 1wviA1 ASP 1026 HA 0.04 0.03 0.42 -0.75 4.63 4.36 1wviA1 ASP 1026 HB2 0.06 0.02 0.10 -0.04 2.71 2.85 1wviA1 ASP 1026 HB3 0.09 0.05 0.12 -0.04 2.70 2.92 1wviA1 PHE 1027 H 0.20 0.39 -0.31 -0.55 8.34 8.08 1wviA1 PHE 1027 HA 0.08 0.04 0.36 -0.75 4.62 4.35 1wviA1 PHE 1027 HB2 -0.00 0.01 0.12 -0.04 3.15 3.23 1wviA1 PHE 1027 HB3 -0.04 0.14 0.15 -0.04 3.06 3.27 1wviA1 PHE 1027 HD2 -0.04 0.04 -0.13 -0.04 7.28 7.11 1wviA1 PHE 1027 HE2 -0.30 0.01 -0.11 -0.04 7.38 6.94 1wviA1 PHE 1027 HZ -0.61 0.03 -0.12 -0.04 7.32 6.57 1wviA1 VAL 1028 H 0.09 0.41 -0.18 -0.55 8.24 8.01 1wviA1 VAL 1028 HA -0.31 0.05 0.37 -0.75 4.13 3.48 1wviA1 VAL 1028 HB -0.03 0.14 0.12 -0.04 2.12 2.31 1wviA1 VAL 1028 HG13 -0.22 -0.01 -0.15 -0.04 0.97 0.55 1wviA1 VAL 1028 HG23 0.02 0.02 -0.02 -0.04 0.95 0.93 1wviA1 LYS 1029 H -0.04 0.46 -0.10 -0.55 8.42 8.18 1wviA1 LYS 1029 HA -0.07 0.01 0.42 -0.75 4.32 3.92 1wviA1 LYS 1029 HB2 -0.02 0.06 0.19 -0.04 1.87 2.07 1wviA1 LYS 1029 HB3 -0.03 -0.05 0.06 -0.04 1.79 1.74 1wviA1 LYS 1029 HG2 -0.01 -0.05 0.08 -0.04 1.46 1.45 1wviA1 LYS 1029 HG3 0.00 0.28 0.14 -0.04 1.46 1.84 1wviA1 LYS 1029 HD2 0.02 -0.07 -0.05 -0.04 1.69 1.54 1wviA1 LYS 1029 HD3 0.01 -0.05 0.03 -0.04 1.68 1.62 1wviA1 LYS 1029 HE2 0.02 0.04 0.13 -0.04 2.99 3.14 1wviA1 LYS 1029 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1wviA1 ARG 1030 H -0.10 0.73 -0.16 -0.55 8.46 8.38 1wviA1 ARG 1030 HA -0.14 -0.02 0.41 -0.75 4.34 3.84 1wviA1 ARG 1030 HB2 -0.09 0.13 0.15 -0.04 1.90 2.04 1wviA1 ARG 1030 HB3 -0.16 -0.03 -0.03 -0.04 1.80 1.54 1wviA1 ARG 1030 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 1wviA1 ARG 1030 HG3 0.02 0.08 0.02 -0.04 1.67 1.74 1wviA1 ARG 1030 HD2 0.23 0.00 -0.01 -0.04 3.22 3.40 1wviA1 ARG 1030 HD3 0.10 -0.05 -0.02 -0.04 3.22 3.21 1wviA1 LEU 1031 H -0.42 0.48 -0.20 -0.55 8.37 7.69 1wviA1 LEU 1031 HA -0.69 -0.00 0.41 -0.75 4.35 3.31 1wviA1 LEU 1031 HB2 -0.58 0.11 0.20 -0.04 1.64 1.33 1wviA1 LEU 1031 HB3 -0.40 0.11 -0.05 -0.04 1.64 1.25 1wviA1 LEU 1031 HG -0.81 0.08 0.01 -0.04 1.64 0.88 1wviA1 LEU 1031 HD13 -0.38 -0.04 -0.13 -0.04 0.93 0.34 1wviA1 LEU 1031 HD23 -0.70 0.01 -0.10 -0.04 0.89 0.05 1wviA1 GLN 1032 H -0.24 0.60 -0.09 -0.55 8.47 8.19 1wviA1 GLN 1032 HA -0.00 0.03 0.41 -0.75 4.36 4.05 1wviA1 GLN 1032 HB2 -0.07 0.12 0.20 -0.04 2.15 2.35 1wviA1 GLN 1032 HB3 -0.01 -0.07 0.05 -0.04 2.02 1.95 1wviA1 GLN 1032 HG2 0.14 -0.05 0.05 -0.04 2.40 2.50 1wviA1 GLN 1032 HG3 -0.15 0.12 0.04 -0.04 2.39 2.37 1wviA1 GLN 1032 HE21 0.07 0.35 0.08 -0.04 6.97 7.43 1wviA1 GLN 1032 HE22 0.20 -0.11 0.03 -0.04 7.69 7.77 1wviA1 GLU 1033 H -0.14 0.52 -0.18 -0.55 8.60 8.25 1wviA1 GLU 1033 HA -0.06 -0.01 0.44 -0.75 4.29 3.91 1wviA1 GLU 1033 HB2 -0.13 0.14 0.20 -0.04 2.09 2.26 1wviA1 GLU 1033 HB3 -0.08 -0.07 0.02 -0.04 1.99 1.82 1wviA1 GLU 1033 HG2 -0.05 -0.07 0.04 -0.04 2.34 2.22 1wviA1 GLU 1033 HG3 -0.07 0.16 0.07 -0.04 2.34 2.46 1wviA1 ARG 1034 H -0.23 0.47 -0.12 -0.55 8.46 8.03 1wviA1 ARG 1034 HA -0.10 0.03 0.54 -0.75 4.34 4.05 1wviA1 ARG 1034 HB2 -0.28 0.01 0.01 -0.04 1.90 1.60 1wviA1 ARG 1034 HB3 -0.16 -0.04 0.11 -0.04 1.80 1.67 1wviA1 ARG 1034 HG2 -0.47 0.49 0.14 -0.04 1.67 1.80 1wviA1 ARG 1034 HG3 -0.63 -0.08 -0.00 -0.04 1.67 0.91 1wviA1 ARG 1034 HD2 -0.13 -0.00 -0.01 -0.04 3.22 3.04 1wviA1 ARG 1034 HD3 -0.16 -0.05 -0.07 -0.04 3.22 2.90 1wviA1 GLN 1035 H -0.09 0.22 -0.71 -0.55 8.47 7.35 1wviA1 GLN 1035 HA -0.01 0.01 0.29 -0.75 4.36 3.90 1wviA1 GLN 1035 HB2 -0.02 0.18 -0.01 -0.04 2.15 2.26 1wviA1 GLN 1035 HB3 -0.00 -0.11 0.20 -0.04 2.02 2.07 1wviA1 GLN 1035 HG2 -0.01 0.03 0.04 -0.04 2.40 2.41 1wviA1 GLN 1035 HG3 -0.03 0.12 -0.24 -0.04 2.39 2.20 1wviA1 GLN 1035 HE21 -0.01 -0.08 0.01 -0.04 6.97 6.85 1wviA1 GLN 1035 HE22 -0.00 0.00 0.02 -0.04 7.69 7.67 1wviA1 LEU 1036 H -0.09 0.42 -0.10 -0.55 8.37 8.06 1wviA1 LEU 1036 HA 0.05 0.19 0.70 -0.75 4.35 4.54 1wviA1 LEU 1036 HB2 -0.16 -0.12 0.08 -0.04 1.64 1.40 1wviA1 LEU 1036 HB3 0.14 0.08 -0.07 -0.04 1.64 1.75 1wviA1 LEU 1036 HG -0.12 -0.01 -0.16 -0.04 1.64 1.31 1wviA1 LEU 1036 HD13 -0.21 -0.03 -0.05 -0.04 0.93 0.60 1wviA1 LEU 1036 HD23 0.12 0.03 0.01 -0.04 0.89 1.00 1wviA1 PRO 1037 HA 0.07 -0.01 0.48 -0.51 4.44 4.46 1wviA1 PRO 1037 HB2 0.03 0.07 0.09 -0.04 2.28 2.43 1wviA1 PRO 1037 HB3 0.02 -0.00 0.15 -0.04 2.02 2.15 1wviA1 PRO 1037 HG2 0.11 -0.04 0.27 -0.04 2.03 2.33 1wviA1 PRO 1037 HG3 0.05 0.02 0.12 -0.04 2.03 2.18 1wviA1 PRO 1037 HD2 0.11 0.20 0.37 -0.04 3.68 4.32 1wviA1 PRO 1037 HD3 0.06 0.15 0.27 -0.04 3.65 4.09 1wviA1 TYR 1038 H -0.18 0.26 0.24 -0.55 8.29 8.06 1wviA1 TYR 1038 HA 0.12 0.15 0.68 -0.75 4.56 4.75 1wviA1 TYR 1038 HB2 0.12 -0.04 0.03 -0.04 3.06 3.13 1wviA1 TYR 1038 HB3 0.09 0.13 -0.21 -0.04 2.98 2.95 1wviA1 TYR 1038 HD2 0.03 0.17 -0.21 -0.04 7.15 7.10 1wviA1 TYR 1038 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.70 1wviA1 ILE 1039 H 0.16 0.62 0.39 -0.55 8.25 8.87 1wviA1 ILE 1039 HA -0.07 0.23 0.99 -0.75 4.18 4.57 1wviA1 ILE 1039 HB 0.01 -0.04 0.04 -0.04 1.89 1.87 1wviA1 ILE 1039 HG12 -0.11 -0.04 -0.10 -0.04 1.49 1.20 1wviA1 ILE 1039 HG13 -0.09 0.07 0.05 -0.04 1.21 1.20 1wviA1 ILE 1039 HG23 0.05 -0.05 -0.28 -0.04 0.93 0.61 1wviA1 ILE 1039 HD13 -0.09 0.03 -0.54 -0.04 0.88 0.24 1wviA1 LEU 1040 H 0.09 0.91 0.39 -0.55 8.37 9.21 1wviA1 LEU 1040 HA 0.13 0.22 0.84 -0.75 4.35 4.79 1wviA1 LEU 1040 HB2 0.11 -0.07 0.18 -0.04 1.64 1.82 1wviA1 LEU 1040 HB3 0.11 -0.10 -0.02 -0.04 1.64 1.58 1wviA1 LEU 1040 HG 0.16 -0.08 -0.09 -0.04 1.64 1.59 1wviA1 LEU 1040 HD13 0.23 0.01 -0.19 -0.04 0.93 0.94 1wviA1 LEU 1040 HD23 0.24 0.00 -0.12 -0.04 0.89 0.97 1wviA1 VAL 1041 H 0.06 0.70 0.30 -0.55 8.24 8.75 1wviA1 VAL 1041 HA 0.08 0.43 1.14 -0.75 4.13 5.03 1wviA1 VAL 1041 HB 0.03 -0.08 0.01 -0.04 2.12 2.04 1wviA1 VAL 1041 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.83 1wviA1 VAL 1041 HG23 0.09 0.05 -0.18 -0.04 0.95 0.87 1wviA1 THR 1042 H 0.00 0.57 0.35 -0.55 8.28 8.65 1wviA1 THR 1042 HA -0.02 0.13 1.05 -0.75 4.39 4.80 1wviA1 THR 1042 HB 0.02 0.05 -0.00 -0.04 4.32 4.35 1wviA1 THR 1042 HG23 0.00 0.05 0.00 -0.04 1.22 1.23 1wviA1 ASN 1043 H -0.04 0.17 0.23 -0.55 8.53 8.34 1wviA1 ASN 1043 HA -0.07 0.15 0.73 -0.75 4.76 4.83 1wviA1 ASN 1043 HB2 -0.06 0.00 0.17 -0.04 2.88 2.96 1wviA1 ASN 1043 HB3 -0.06 -0.04 0.16 -0.04 2.79 2.81 1wviA1 ASN 1043 HD21 -0.07 0.49 0.15 -0.04 7.03 7.56 1wviA1 ASN 1043 HD22 -0.07 -0.09 0.10 -0.04 7.74 7.63 1wviA1 ASN 1044 H -0.03 0.02 -0.16 -0.55 8.53 7.82 1wviA1 ASN 1044 HA -0.03 0.04 0.52 -0.75 4.76 4.53 1wviA1 ASN 1044 HB2 -0.00 0.04 0.15 -0.04 2.88 3.03 1wviA1 ASN 1044 HB3 -0.00 0.07 0.12 -0.04 2.79 2.94 1wviA1 ASN 1044 HD21 0.01 0.00 0.07 -0.04 7.03 7.07 1wviA1 ASN 1044 HD22 0.01 0.09 0.08 -0.04 7.74 7.88 1wviA1 THR 1045 H -0.03 0.11 0.25 -0.55 8.28 8.06 1wviA1 THR 1045 HA -0.04 0.24 0.93 -0.75 4.39 4.76 1wviA1 THR 1045 HB -0.05 0.04 0.16 -0.04 4.32 4.43 1wviA1 THR 1045 HG23 -0.06 0.05 -0.08 -0.04 1.22 1.08 1wviA1 THR 1046 H -0.01 -0.00 0.00 -0.55 8.28 7.72 1wviA1 THR 1046 HA -0.01 0.11 0.77 -0.75 4.39 4.50 1wviA1 THR 1046 HB -0.00 0.04 0.05 -0.04 4.32 4.37 1wviA1 THR 1046 HG23 -0.01 -0.02 0.03 -0.04 1.22 1.18 1wviA1 ARG 1047 H 0.00 0.00 -0.03 -0.55 8.46 7.88 1wviA1 ARG 1047 HA 0.00 0.16 0.81 -0.75 4.34 4.55 1wviA1 ARG 1047 HB2 0.02 -0.05 0.05 -0.04 1.90 1.87 1wviA1 ARG 1047 HB3 0.02 0.07 -0.07 -0.04 1.80 1.77 1wviA1 ARG 1047 HG2 0.01 0.06 -0.04 -0.04 1.67 1.66 1wviA1 ARG 1047 HG3 0.02 -0.11 -0.10 -0.04 1.67 1.43 1wviA1 ARG 1047 HD2 0.03 0.06 -0.13 -0.04 3.22 3.14 1wviA1 ARG 1047 HD3 0.03 0.06 -0.06 -0.04 3.22 3.21 1wviA1 THR 1048 H 0.00 0.11 0.15 -0.55 8.28 7.99 1wviA1 THR 1048 HA -0.01 0.19 0.42 -0.75 4.39 4.24 1wviA1 THR 1048 HB 0.00 0.12 0.15 -0.04 4.32 4.55 1wviA1 THR 1048 HG23 -0.00 0.04 0.05 -0.04 1.22 1.27 1wviA1 PRO 1049 HA 0.02 0.08 0.40 -0.51 4.44 4.43 1wviA1 PRO 1049 HB2 0.02 0.01 0.10 -0.04 2.28 2.37 1wviA1 PRO 1049 HB3 0.03 0.26 0.16 -0.04 2.02 2.43 1wviA1 PRO 1049 HG2 0.02 0.13 0.11 -0.04 2.03 2.25 1wviA1 PRO 1049 HG3 0.00 0.01 0.11 -0.04 2.03 2.11 1wviA1 PRO 1049 HD2 0.00 0.11 0.21 -0.04 3.68 3.97 1wviA1 PRO 1049 HD3 -0.01 0.11 0.21 -0.04 3.65 3.93 1wviA1 GLU 1050 H 0.01 0.14 -0.17 -0.55 8.60 8.03 1wviA1 GLU 1050 HA 0.01 0.14 0.39 -0.75 4.29 4.08 1wviA1 GLU 1050 HB2 0.01 -0.09 0.05 -0.04 2.09 2.01 1wviA1 GLU 1050 HB3 0.01 0.07 -0.01 -0.04 1.99 2.01 1wviA1 GLU 1050 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 1wviA1 GLU 1050 HG3 0.01 0.06 0.04 -0.04 2.34 2.40 1wviA1 MET 1051 H 0.01 0.02 -0.25 -0.55 8.47 7.70 1wviA1 MET 1051 HA 0.00 0.09 0.38 -0.75 4.52 4.24 1wviA1 MET 1051 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 1wviA1 MET 1051 HB3 0.01 0.03 0.03 -0.04 2.03 2.05 1wviA1 MET 1051 HG2 0.00 0.10 0.04 -0.04 2.63 2.73 1wviA1 MET 1051 HG3 0.00 -0.05 0.08 -0.04 2.56 2.55 1wviA1 MET 1051 HE3 0.00 0.03 0.01 -0.04 2.10 2.10 1wviA1 VAL 1052 H 0.02 0.58 -0.27 -0.55 8.24 8.02 1wviA1 VAL 1052 HA 0.04 -0.04 0.30 -0.75 4.13 3.67 1wviA1 VAL 1052 HB 0.04 0.17 0.10 -0.04 2.12 2.38 1wviA1 VAL 1052 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.83 1wviA1 VAL 1052 HG23 0.03 0.02 -0.14 -0.04 0.95 0.82 1wviA1 GLN 1053 H 0.03 0.70 -0.06 -0.55 8.47 8.59 1wviA1 GLN 1053 HA 0.04 0.03 0.38 -0.75 4.36 4.07 1wviA1 GLN 1053 HB2 0.03 0.03 0.10 -0.04 2.15 2.27 1wviA1 GLN 1053 HB3 0.02 0.03 0.21 -0.04 2.02 2.23 1wviA1 GLN 1053 HG2 0.02 -0.04 -0.24 -0.04 2.40 2.10 1wviA1 GLN 1053 HG3 0.03 0.14 0.04 -0.04 2.39 2.56 1wviA1 GLN 1053 HE21 0.02 -0.16 0.04 -0.04 6.97 6.82 1wviA1 GLN 1053 HE22 0.03 0.58 0.06 -0.04 7.69 8.31 1wviA1 GLU 1054 H 0.01 0.66 -0.08 -0.55 8.60 8.64 1wviA1 GLU 1054 HA -0.00 0.03 0.45 -0.75 4.29 4.01 1wviA1 GLU 1054 HB2 -0.00 0.02 0.11 -0.04 2.09 2.17 1wviA1 GLU 1054 HB3 -0.01 0.05 0.15 -0.04 1.99 2.14 1wviA1 GLU 1054 HG2 -0.02 -0.02 -0.15 -0.04 2.34 2.11 1wviA1 GLU 1054 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.32 1wviA1 MET 1055 H -0.00 0.63 -0.09 -0.55 8.47 8.47 1wviA1 MET 1055 HA -0.07 -0.02 0.39 -0.75 4.52 4.07 1wviA1 MET 1055 HB2 -0.00 -0.03 0.09 -0.04 2.15 2.16 1wviA1 MET 1055 HB3 0.02 0.13 0.16 -0.04 2.03 2.29 1wviA1 MET 1055 HG2 0.02 0.02 -0.31 -0.04 2.63 2.32 1wviA1 MET 1055 HG3 -0.04 -0.02 -0.01 -0.04 2.56 2.44 1wviA1 MET 1055 HE3 -0.12 0.02 -0.11 -0.04 2.10 1.85 1wviA1 LEU 1056 H 0.04 0.58 -0.18 -0.55 8.37 8.26 1wviA1 LEU 1056 HA 0.24 -0.05 0.35 -0.75 4.35 4.14 1wviA1 LEU 1056 HB2 0.06 0.20 0.18 -0.04 1.64 2.04 1wviA1 LEU 1056 HB3 0.09 -0.01 -0.02 -0.04 1.64 1.67 1wviA1 LEU 1056 HG 0.07 0.15 0.02 -0.04 1.64 1.83 1wviA1 LEU 1056 HD13 0.09 -0.02 -0.11 -0.04 0.93 0.85 1wviA1 LEU 1056 HD23 0.06 -0.04 -0.08 -0.04 0.89 0.79 1wviA1 ALA 1057 H 0.01 0.41 -0.08 -0.55 8.40 8.20 1wviA1 ALA 1057 HA 0.02 -0.01 0.34 -0.75 4.34 3.94 1wviA1 ALA 1057 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1wviA1 THR 1058 H -0.06 0.71 0.03 -0.55 8.28 8.42 1wviA1 THR 1058 HA -0.07 0.06 0.48 -0.75 4.39 4.11 1wviA1 THR 1058 HB -0.10 0.04 0.13 -0.04 4.32 4.35 1wviA1 THR 1058 HG23 -0.09 -0.02 -0.12 -0.04 1.22 0.95 1wviA1 SER 1059 H -0.28 0.69 0.01 -0.55 8.46 8.34 1wviA1 SER 1059 HA -0.35 0.20 0.95 -0.75 4.49 4.54 1wviA1 SER 1059 HB2 -1.39 0.05 0.02 -0.04 3.95 2.58 1wviA1 SER 1059 HB3 -0.87 -0.02 0.10 -0.04 3.93 3.10 1wviA1 PHE 1060 H -0.16 0.33 -0.15 -0.55 8.34 7.81 1wviA1 PHE 1060 HA -0.02 0.17 0.91 -0.75 4.62 4.92 1wviA1 PHE 1060 HB2 -0.08 0.06 0.10 -0.04 3.15 3.20 1wviA1 PHE 1060 HB3 -0.02 -0.06 0.17 -0.04 3.06 3.11 1wviA1 PHE 1060 HD2 -0.16 -0.03 -0.09 -0.04 7.28 6.96 1wviA1 PHE 1060 HE2 -0.32 -0.01 -0.30 -0.04 7.38 6.71 1wviA1 PHE 1060 HZ -0.18 0.05 -0.12 -0.04 7.32 7.03 1wviA1 ASN 1061 H -0.00 0.23 -0.09 -0.55 8.53 8.12 1wviA1 ASN 1061 HA 0.02 0.10 0.33 -0.75 4.76 4.46 1wviA1 ASN 1061 HB2 0.06 0.09 -0.26 -0.04 2.88 2.73 1wviA1 ASN 1061 HB3 0.03 -0.03 0.21 -0.04 2.79 2.96 1wviA1 ASN 1061 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 1wviA1 ASN 1061 HD22 0.01 0.02 0.05 -0.04 7.74 7.77 1wviA1 ILE 1062 H 0.08 0.52 -0.41 -0.55 8.25 7.89 1wviA1 ILE 1062 HA 0.05 0.19 0.91 -0.75 4.18 4.57 1wviA1 ILE 1062 HB 0.10 -0.10 -0.05 -0.04 1.89 1.80 1wviA1 ILE 1062 HG12 0.07 0.04 -0.03 -0.04 1.49 1.52 1wviA1 ILE 1062 HG13 0.12 0.37 -0.17 -0.04 1.21 1.49 1wviA1 ILE 1062 HG23 0.07 -0.02 -0.24 -0.04 0.93 0.70 1wviA1 ILE 1062 HD13 0.07 -0.04 -0.04 -0.04 0.88 0.83 1wviA1 LYS 1063 H 0.04 0.29 0.02 -0.55 8.42 8.21 1wviA1 LYS 1063 HA 0.04 0.12 0.83 -0.75 4.32 4.55 1wviA1 LYS 1063 HB2 0.03 0.03 0.11 -0.04 1.87 2.00 1wviA1 LYS 1063 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 1wviA1 LYS 1063 HG2 0.02 0.01 -0.26 -0.04 1.46 1.18 1wviA1 LYS 1063 HG3 0.02 0.05 -0.23 -0.04 1.46 1.26 1wviA1 LYS 1063 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 1wviA1 LYS 1063 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1wviA1 LYS 1063 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 1wviA1 LYS 1063 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.88 1wviA1 THR 1064 H 0.06 0.23 0.05 -0.55 8.28 8.07 1wviA1 THR 1064 HA 0.11 0.26 0.88 -0.75 4.39 4.89 1wviA1 THR 1064 HB 0.17 -0.02 -0.25 -0.04 4.32 4.18 1wviA1 THR 1064 HG23 0.10 0.01 -0.17 -0.04 1.22 1.12 1wviA1 PRO 1065 HA 0.01 0.03 0.44 -0.51 4.44 4.41 1wviA1 PRO 1065 HB2 -0.04 -0.02 0.02 -0.04 2.28 2.20 1wviA1 PRO 1065 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1wviA1 PRO 1065 HG2 -0.01 0.14 0.07 -0.04 2.03 2.18 1wviA1 PRO 1065 HG3 0.02 0.06 0.06 -0.04 2.03 2.12 1wviA1 PRO 1065 HD2 0.04 0.14 0.18 -0.04 3.68 3.99 1wviA1 PRO 1065 HD3 0.08 0.22 0.19 -0.04 3.65 4.10 1wviA1 LEU 1066 H 0.01 0.15 0.18 -0.55 8.37 8.17 1wviA1 LEU 1066 HA 0.02 0.10 0.40 -0.75 4.35 4.12 1wviA1 LEU 1066 HB2 0.01 0.02 0.15 -0.04 1.64 1.78 1wviA1 LEU 1066 HB3 0.01 0.03 0.10 -0.04 1.64 1.74 1wviA1 LEU 1066 HG 0.02 0.05 -0.07 -0.04 1.64 1.60 1wviA1 LEU 1066 HD13 0.02 -0.04 -0.11 -0.04 0.93 0.77 1wviA1 LEU 1066 HD23 0.01 0.00 -0.01 -0.04 0.89 0.86 1wviA1 GLU 1067 H -0.01 0.07 -0.21 -0.55 8.60 7.90 1wviA1 GLU 1067 HA 0.01 0.10 0.39 -0.75 4.29 4.03 1wviA1 GLU 1067 HB2 -0.05 0.07 -0.06 -0.04 2.09 2.02 1wviA1 GLU 1067 HB3 -0.03 0.08 0.10 -0.04 1.99 2.09 1wviA1 GLU 1067 HG2 -0.02 0.08 0.02 -0.04 2.34 2.38 1wviA1 GLU 1067 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 1wviA1 THR 1068 H -0.04 0.36 -0.57 -0.55 8.28 7.48 1wviA1 THR 1068 HA -0.13 0.25 0.73 -0.75 4.39 4.49 1wviA1 THR 1068 HB -0.30 -0.04 0.13 -0.04 4.32 4.07 1wviA1 THR 1068 HG23 -0.37 0.00 0.01 -0.04 1.22 0.83 1wviA1 ILE 1069 H 0.03 0.40 -0.26 -0.55 8.25 7.87 1wviA1 ILE 1069 HA 0.08 0.15 0.91 -0.75 4.18 4.56 1wviA1 ILE 1069 HB 0.05 0.09 0.23 -0.04 1.89 2.22 1wviA1 ILE 1069 HG12 0.08 -0.01 -0.13 -0.04 1.49 1.38 1wviA1 ILE 1069 HG13 0.05 0.07 -0.15 -0.04 1.21 1.14 1wviA1 ILE 1069 HG23 0.05 -0.06 -0.12 -0.04 0.93 0.77 1wviA1 ILE 1069 HD13 0.05 -0.03 -0.06 -0.04 0.88 0.80 1wviA1 TYR 1070 H 0.15 0.80 0.30 -0.55 8.29 8.99 1wviA1 TYR 1070 HA -0.00 0.09 0.98 -0.75 4.56 4.87 1wviA1 TYR 1070 HB2 -0.01 0.11 -0.14 -0.04 3.06 2.99 1wviA1 TYR 1070 HB3 -0.00 -0.03 0.10 -0.04 2.98 3.01 1wviA1 TYR 1070 HD2 -0.01 0.03 -0.03 -0.04 7.15 7.09 1wviA1 TYR 1070 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.75 1wviA1 THR 1071 H -0.24 0.12 0.18 -0.55 8.28 7.79 1wviA1 THR 1071 HA -0.11 0.30 1.05 -0.75 4.39 4.87 1wviA1 THR 1071 HB -0.08 0.14 0.20 -0.04 4.32 4.54 1wviA1 THR 1071 HG23 -0.03 0.05 -0.11 -0.04 1.22 1.09 1wviA1 ALA 1072 H -0.12 0.33 0.23 -0.55 8.40 8.29 1wviA1 ALA 1072 HA -0.18 0.11 0.45 -0.75 4.34 3.97 1wviA1 ALA 1072 HB3 -0.10 0.03 0.11 -0.04 1.41 1.42 1wviA1 THR 1073 H -0.12 0.11 -0.19 -0.55 8.28 7.53 1wviA1 THR 1073 HA -0.09 0.10 0.38 -0.75 4.39 4.02 1wviA1 THR 1073 HB -0.08 -0.03 0.03 -0.04 4.32 4.20 1wviA1 THR 1073 HG23 -0.05 0.03 -0.12 -0.04 1.22 1.04 1wviA1 LEU 1074 H -0.20 0.02 -0.21 -0.55 8.37 7.44 1wviA1 LEU 1074 HA -0.06 0.10 0.37 -0.75 4.35 4.00 1wviA1 LEU 1074 HB2 -0.55 0.06 0.15 -0.04 1.64 1.26 1wviA1 LEU 1074 HB3 -0.01 0.11 0.02 -0.04 1.64 1.72 1wviA1 LEU 1074 HG -0.10 -0.17 0.11 -0.04 1.64 1.44 1wviA1 LEU 1074 HD13 0.08 0.01 0.14 -0.04 0.93 1.13 1wviA1 LEU 1074 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1wviA1 ALA 1075 H -0.45 0.45 -0.16 -0.55 8.40 7.69 1wviA1 ALA 1075 HA 0.05 0.08 0.35 -0.75 4.34 4.07 1wviA1 ALA 1075 HB3 -0.17 0.02 -0.01 -0.04 1.41 1.20 1wviA1 THR 1076 H -0.11 0.51 -0.27 -0.55 8.28 7.86 1wviA1 THR 1076 HA -0.04 0.02 0.36 -0.75 4.39 3.97 1wviA1 THR 1076 HB -0.09 0.08 0.14 -0.04 4.32 4.41 1wviA1 THR 1076 HG23 -0.10 -0.01 -0.20 -0.04 1.22 0.87 1wviA1 ILE 1077 H -0.05 0.50 -0.14 -0.55 8.25 8.00 1wviA1 ILE 1077 HA -0.10 0.04 0.43 -0.75 4.18 3.80 1wviA1 ILE 1077 HB -0.00 0.05 0.13 -0.04 1.89 2.02 1wviA1 ILE 1077 HG12 -0.03 0.01 -0.05 -0.04 1.49 1.37 1wviA1 ILE 1077 HG13 -0.05 0.03 -0.00 -0.04 1.21 1.14 1wviA1 ILE 1077 HG23 0.08 0.01 -0.10 -0.04 0.93 0.88 1wviA1 ILE 1077 HD13 0.00 -0.04 -0.22 -0.04 0.88 0.58 1wviA1 ASP 1078 H 0.04 0.58 -0.14 -0.55 8.40 8.33 1wviA1 ASP 1078 HA 0.06 0.04 0.35 -0.75 4.63 4.32 1wviA1 ASP 1078 HB2 0.13 0.08 0.14 -0.04 2.71 3.01 1wviA1 ASP 1078 HB3 0.10 -0.02 -0.02 -0.04 2.70 2.72 1wviA1 TYR 1079 H 0.14 0.52 -0.22 -0.55 8.29 8.18 1wviA1 TYR 1079 HA 0.00 0.01 0.38 -0.75 4.56 4.19 1wviA1 TYR 1079 HB2 -0.02 -0.02 0.06 -0.04 3.06 3.04 1wviA1 TYR 1079 HB3 -0.07 0.11 0.13 -0.04 2.98 3.10 1wviA1 TYR 1079 HD2 -0.03 0.01 -0.10 -0.04 7.15 6.99 1wviA1 TYR 1079 HE2 0.02 0.01 -0.07 -0.04 6.85 6.77 1wviA1 MET 1080 H -0.04 0.57 -0.13 -0.55 8.47 8.32 1wviA1 MET 1080 HA -0.42 -0.02 0.33 -0.75 4.52 3.66 1wviA1 MET 1080 HB2 -0.35 0.10 0.16 -0.04 2.15 2.02 1wviA1 MET 1080 HB3 -1.02 0.01 -0.05 -0.04 2.03 0.93 1wviA1 MET 1080 HG2 -0.98 -0.04 -0.05 -0.04 2.63 1.53 1wviA1 MET 1080 HG3 -0.28 0.14 0.02 -0.04 2.56 2.41 1wviA1 MET 1080 HE3 -1.21 0.01 -0.16 -0.04 2.10 0.70 1wviA1 ASN 1081 H 0.00 0.63 -0.17 -0.55 8.53 8.45 1wviA1 ASN 1081 HA 0.14 0.03 0.41 -0.75 4.76 4.59 1wviA1 ASN 1081 HB2 0.04 0.07 0.15 -0.04 2.88 3.11 1wviA1 ASN 1081 HB3 0.04 -0.05 0.02 -0.04 2.79 2.76 1wviA1 ASN 1081 HD21 0.08 -0.04 -0.03 -0.04 7.03 7.00 1wviA1 ASN 1081 HD22 0.06 -0.07 -0.07 -0.04 7.74 7.62 1wviA1 ASP 1082 H -0.04 0.50 -0.16 -0.55 8.40 8.15 1wviA1 ASP 1082 HA -0.01 0.00 0.44 -0.75 4.63 4.30 1wviA1 ASP 1082 HB2 -0.13 0.08 0.19 -0.04 2.71 2.80 1wviA1 ASP 1082 HB3 -0.06 -0.07 -0.03 -0.04 2.70 2.51 1wviA1 MET 1083 H -0.21 0.57 -0.04 -0.55 8.47 8.24 1wviA1 MET 1083 HA -0.09 -0.00 0.42 -0.75 4.52 4.09 1wviA1 MET 1083 HB2 -0.02 0.07 0.06 -0.04 2.15 2.21 1wviA1 MET 1083 HB3 -0.04 -0.05 0.02 -0.04 2.03 1.92 1wviA1 MET 1083 HG2 -0.95 0.12 0.04 -0.04 2.63 1.79 1wviA1 MET 1083 HG3 -0.63 -0.08 -0.04 -0.04 2.56 1.77 1wviA1 MET 1083 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 1wviA1 LYS 1084 H 0.07 0.27 -0.51 -0.55 8.42 7.70 1wviA1 LYS 1084 HA 0.15 0.06 0.35 -0.75 4.32 4.12 1wviA1 LYS 1084 HB2 0.04 -0.12 0.10 -0.04 1.87 1.85 1wviA1 LYS 1084 HB3 0.04 0.16 -0.01 -0.04 1.79 1.93 1wviA1 LYS 1084 HG2 0.01 0.13 -0.65 -0.04 1.46 0.91 1wviA1 LYS 1084 HG3 0.02 -0.07 0.16 -0.04 1.46 1.53 1wviA1 LYS 1084 HD2 0.00 -0.08 0.00 -0.04 1.69 1.57 1wviA1 LYS 1084 HD3 0.01 -0.09 0.02 -0.04 1.68 1.57 1wviA1 LYS 1084 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1wviA1 LYS 1084 HE3 0.00 0.28 0.02 -0.04 2.99 3.25 1wviA1 ARG 1085 H 0.30 0.14 -0.00 -0.55 8.46 8.35 1wviA1 ARG 1085 HA -0.01 0.15 0.82 -0.75 4.34 4.54 1wviA1 ARG 1085 HB2 -0.48 -0.01 0.01 -0.04 1.90 1.39 1wviA1 ARG 1085 HB3 -0.25 -0.12 0.17 -0.04 1.80 1.57 1wviA1 ARG 1085 HG2 -0.15 -0.01 0.03 -0.04 1.67 1.50 1wviA1 ARG 1085 HG3 -0.06 0.04 0.04 -0.04 1.67 1.64 1wviA1 ARG 1085 HD2 0.02 -0.02 -0.74 -0.04 3.22 2.44 1wviA1 ARG 1085 HD3 -0.06 -0.09 -0.12 -0.04 3.22 2.90 1wviA1 GLY 1086 H -0.04 0.09 0.14 -0.55 8.43 8.07 1wviA1 GLY 1086 HA2 0.05 0.01 0.34 -0.51 4.01 3.89 1wviA1 GLY 1086 HA3 0.03 -0.02 0.38 -0.51 4.01 3.89 1wviA1 LYS 1087 H 0.06 0.08 0.12 -0.55 8.42 8.13 1wviA1 LYS 1087 HA 0.13 0.26 0.75 -0.75 4.32 4.70 1wviA1 LYS 1087 HB2 -0.03 -0.11 0.23 -0.04 1.87 1.92 1wviA1 LYS 1087 HB3 -0.19 0.31 0.35 -0.04 1.79 2.22 1wviA1 LYS 1087 HG2 -0.16 0.02 0.07 -0.04 1.46 1.34 1wviA1 LYS 1087 HG3 -0.11 0.12 -0.04 -0.04 1.46 1.39 1wviA1 LYS 1087 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.64 1wviA1 LYS 1087 HD3 0.01 -0.11 0.02 -0.04 1.68 1.55 1wviA1 LYS 1087 HE2 -0.03 -0.03 0.08 -0.04 2.99 2.96 1wviA1 LYS 1087 HE3 -0.05 0.02 0.05 -0.04 2.99 2.97 1wviA1 THR 1088 H 0.29 0.30 -0.56 -0.55 8.28 7.76 1wviA1 THR 1088 HA 0.19 0.28 0.88 -0.75 4.39 4.99 1wviA1 THR 1088 HB 0.11 0.03 0.01 -0.04 4.32 4.43 1wviA1 THR 1088 HG23 0.07 -0.01 -0.20 -0.04 1.22 1.03 1wviA1 ALA 1089 H 0.16 0.60 0.14 -0.55 8.40 8.75 1wviA1 ALA 1089 HA 0.17 0.24 0.70 -0.75 4.34 4.70 1wviA1 ALA 1089 HB3 0.06 0.03 -0.25 -0.04 1.41 1.20 1wviA1 TYR 1090 H 0.17 0.65 0.35 -0.55 8.29 8.90 1wviA1 TYR 1090 HA 0.02 0.02 0.83 -0.75 4.56 4.68 1wviA1 TYR 1090 HB2 0.00 0.23 0.06 -0.04 3.06 3.31 1wviA1 TYR 1090 HB3 -0.00 0.01 0.14 -0.04 2.98 3.09 1wviA1 TYR 1090 HD2 -0.02 -0.03 -0.14 -0.04 7.15 6.92 1wviA1 TYR 1090 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 1wviA1 VAL 1091 H -0.54 0.17 0.08 -0.55 8.24 7.40 1wviA1 VAL 1091 HA -0.20 0.40 1.21 -0.75 4.13 4.78 1wviA1 VAL 1091 HB -0.17 -0.05 -0.03 -0.04 2.12 1.83 1wviA1 VAL 1091 HG13 -0.10 -0.02 -0.41 -0.04 0.97 0.39 1wviA1 VAL 1091 HG23 -0.08 0.02 -0.32 -0.04 0.95 0.53 1wviA1 ILE 1092 H -0.14 0.78 0.36 -0.55 8.25 8.70 1wviA1 ILE 1092 HA -0.16 0.12 0.88 -0.75 4.18 4.28 1wviA1 ILE 1092 HB -0.03 0.03 0.20 -0.04 1.89 2.05 1wviA1 ILE 1092 HG12 0.00 -0.04 -0.05 -0.04 1.49 1.36 1wviA1 ILE 1092 HG13 -0.05 0.04 -0.23 -0.04 1.21 0.94 1wviA1 ILE 1092 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.73 1wviA1 ILE 1092 HD13 0.07 0.04 -0.16 -0.04 0.88 0.78 1wviA1 GLY 1093 H -0.07 0.33 0.12 -0.55 8.43 8.27 1wviA1 GLY 1093 HA2 -0.03 0.22 -0.04 -0.51 4.01 3.65 1wviA1 GLY 1093 HA3 -0.05 0.02 0.42 -0.51 4.01 3.89 1wviA1 GLU 1094 H -0.03 0.15 0.18 -0.55 8.60 8.36 1wviA1 GLU 1094 HA -0.01 0.11 0.59 -0.75 4.29 4.22 1wviA1 GLU 1094 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.14 1wviA1 GLU 1094 HB3 -0.01 -0.03 0.17 -0.04 1.99 2.09 1wviA1 GLU 1094 HG2 -0.01 0.11 0.07 -0.04 2.34 2.46 1wviA1 GLU 1094 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 1wviA1 THR 1095 H -0.01 0.17 0.19 -0.55 8.28 8.09 1wviA1 THR 1095 HA -0.02 0.13 0.35 -0.75 4.39 4.10 1wviA1 THR 1095 HB -0.01 0.06 0.15 -0.04 4.32 4.49 1wviA1 THR 1095 HG23 -0.00 0.00 0.08 -0.04 1.22 1.26 1wviA1 GLY 1096 H -0.01 0.04 -0.19 -0.55 8.43 7.72 1wviA1 GLY 1096 HA2 -0.01 0.08 0.37 -0.51 4.01 3.94 1wviA1 GLY 1096 HA3 -0.01 0.17 0.32 -0.51 4.01 3.98 1wviA1 LEU 1097 H -0.03 0.09 -0.19 -0.55 8.37 7.70 1wviA1 LEU 1097 HA -0.03 0.06 0.41 -0.75 4.35 4.03 1wviA1 LEU 1097 HB2 -0.04 0.04 0.10 -0.04 1.64 1.71 1wviA1 LEU 1097 HB3 -0.04 0.03 0.03 -0.04 1.64 1.61 1wviA1 LEU 1097 HG -0.06 0.07 -0.42 -0.04 1.64 1.19 1wviA1 LEU 1097 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 1wviA1 LEU 1097 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 1wviA1 LYS 1098 H -0.04 0.40 -0.24 -0.55 8.42 7.99 1wviA1 LYS 1098 HA -0.05 0.05 0.28 -0.75 4.32 3.85 1wviA1 LYS 1098 HB2 -0.03 0.03 0.04 -0.04 1.87 1.86 1wviA1 LYS 1098 HB3 -0.04 0.02 -0.04 -0.04 1.79 1.68 1wviA1 LYS 1098 HG2 -0.11 -0.01 -0.15 -0.04 1.46 1.15 1wviA1 LYS 1098 HG3 -0.07 -0.04 -0.27 -0.04 1.46 1.04 1wviA1 LYS 1098 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.55 1wviA1 LYS 1098 HD3 -0.12 0.16 -0.01 -0.04 1.68 1.67 1wviA1 LYS 1098 HE2 -0.04 0.13 -0.35 -0.04 2.99 2.68 1wviA1 LYS 1098 HE3 -0.03 -0.07 -0.10 -0.04 2.99 2.75 1wviA1 LYS 1099 H -0.02 0.53 -0.25 -0.55 8.42 8.13 1wviA1 LYS 1099 HA 0.00 0.05 0.44 -0.75 4.32 4.05 1wviA1 LYS 1099 HB2 -0.00 0.01 0.09 -0.04 1.87 1.92 1wviA1 LYS 1099 HB3 -0.01 0.07 0.17 -0.04 1.79 1.97 1wviA1 LYS 1099 HG2 0.00 0.00 -0.22 -0.04 1.46 1.21 1wviA1 LYS 1099 HG3 0.00 -0.00 0.01 -0.04 1.46 1.43 1wviA1 LYS 1099 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.58 1wviA1 LYS 1099 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 1wviA1 LYS 1099 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1wviA1 LYS 1099 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 1wviA1 ALA 1100 H -0.01 0.56 -0.04 -0.55 8.40 8.37 1wviA1 ALA 1100 HA 0.00 0.01 0.32 -0.75 4.34 3.92 1wviA1 ALA 1100 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.41 1wviA1 VAL 1101 H -0.01 0.44 -0.34 -0.55 8.24 7.79 1wviA1 VAL 1101 HA 0.05 0.06 0.38 -0.75 4.13 3.86 1wviA1 VAL 1101 HB -0.01 0.07 0.02 -0.04 2.12 2.15 1wviA1 VAL 1101 HG13 -0.02 0.03 -0.24 -0.04 0.97 0.69 1wviA1 VAL 1101 HG23 -0.07 0.00 -0.09 -0.04 0.95 0.75 1wviA1 ALA 1102 H 0.03 0.41 -0.11 -0.55 8.40 8.18 1wviA1 ALA 1102 HA 0.08 0.40 0.39 -0.75 4.34 4.45 1wviA1 ALA 1102 HB3 0.03 -0.02 0.12 -0.04 1.41 1.50 1wviA1 GLU 1103 H 0.02 0.66 -0.11 -0.55 8.60 8.62 1wviA1 GLU 1103 HA 0.01 0.04 0.43 -0.75 4.29 4.02 1wviA1 GLU 1103 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 1wviA1 GLU 1103 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 1wviA1 GLU 1103 HG2 0.01 -0.02 0.01 -0.04 2.34 2.29 1wviA1 GLU 1103 HG3 0.01 0.06 0.03 -0.04 2.34 2.39 1wviA1 ALA 1104 H 0.06 0.26 -0.62 -0.55 8.40 7.56 1wviA1 ALA 1104 HA 0.02 0.05 0.55 -0.75 4.34 4.20 1wviA1 ALA 1104 HB3 0.14 0.01 0.11 -0.04 1.41 1.62 1wviA1 GLY 1105 H -0.01 0.34 -0.65 -0.55 8.43 7.56 1wviA1 GLY 1105 HA2 -0.10 -0.04 0.23 -0.51 4.01 3.60 1wviA1 GLY 1105 HA3 -0.24 0.15 0.76 -0.51 4.01 4.17 1wviA1 TYR 1106 H 0.11 0.38 -0.02 -0.55 8.29 8.21 1wviA1 TYR 1106 HA 0.04 0.45 0.81 -0.75 4.56 5.10 1wviA1 TYR 1106 HB2 -0.00 -0.04 -0.12 -0.04 3.06 2.86 1wviA1 TYR 1106 HB3 0.05 -0.10 -0.38 -0.04 2.98 2.51 1wviA1 TYR 1106 HD2 0.06 0.00 -0.23 -0.04 7.15 6.94 1wviA1 TYR 1106 HE2 0.08 0.12 -0.07 -0.04 6.85 6.93 1wviA1 ARG 1107 H 0.06 0.42 0.20 -0.55 8.46 8.58 1wviA1 ARG 1107 HA 0.06 0.01 0.53 -0.75 4.34 4.19 1wviA1 ARG 1107 HB2 0.04 -0.04 0.10 -0.04 1.90 1.95 1wviA1 ARG 1107 HB3 0.03 0.04 0.10 -0.04 1.80 1.92 1wviA1 ARG 1107 HG2 0.04 0.12 0.10 -0.04 1.67 1.89 1wviA1 ARG 1107 HG3 0.06 -0.07 -0.20 -0.04 1.67 1.42 1wviA1 ARG 1107 HD2 0.03 0.01 -0.04 -0.04 3.22 3.18 1wviA1 ARG 1107 HD3 0.02 -0.00 0.00 -0.04 3.22 3.20 1wviA1 GLU 1108 H 0.05 0.06 0.20 -0.55 8.60 8.36 1wviA1 GLU 1108 HA 0.09 0.42 0.61 -0.75 4.29 4.66 1wviA1 GLU 1108 HB2 0.06 -0.04 0.18 -0.04 2.09 2.24 1wviA1 GLU 1108 HB3 0.10 -0.05 0.06 -0.04 1.99 2.06 1wviA1 GLU 1108 HG2 0.03 0.01 0.14 -0.04 2.34 2.48 1wviA1 GLU 1108 HG3 0.02 -0.05 0.07 -0.04 2.34 2.34 1wviA1 ASP 1109 H 0.15 0.46 0.06 -0.55 8.40 8.52 1wviA1 ASP 1109 HA 0.06 0.10 0.69 -0.75 4.63 4.73 1wviA1 ASP 1109 HB2 0.06 0.13 -0.14 -0.04 2.71 2.72 1wviA1 ASP 1109 HB3 0.08 -0.02 -0.00 -0.04 2.70 2.72 1wviA1 SER 1110 H 0.04 0.18 0.03 -0.55 8.46 8.16 1wviA1 SER 1110 HA -0.17 0.18 0.63 -0.75 4.49 4.38 1wviA1 SER 1110 HB2 -0.35 0.03 0.13 -0.04 3.95 3.72 1wviA1 SER 1110 HB3 -0.04 -0.04 0.04 -0.04 3.93 3.85 1wviA1 GLU 1111 H -0.02 -0.08 -0.36 -0.55 8.60 7.59 1wviA1 GLU 1111 HA -0.07 0.24 0.85 -0.75 4.29 4.55 1wviA1 GLU 1111 HB2 -0.02 -0.07 0.05 -0.04 2.09 2.01 1wviA1 GLU 1111 HB3 -0.03 0.07 -0.04 -0.04 1.99 1.95 1wviA1 GLU 1111 HG2 -0.02 -0.15 -0.08 -0.04 2.34 2.04 1wviA1 GLU 1111 HG3 -0.02 0.03 -0.04 -0.04 2.34 2.27 1wviA1 ASN 1112 H -0.00 -0.05 -0.12 -0.55 8.53 7.81 1wviA1 ASN 1112 HA -0.02 0.33 0.78 -0.75 4.76 5.09 1wviA1 ASN 1112 HB2 -0.00 -0.09 0.06 -0.04 2.88 2.81 1wviA1 ASN 1112 HB3 -0.01 0.09 0.09 -0.04 2.79 2.91 1wviA1 ASN 1112 HD21 -0.02 -0.04 -0.06 -0.04 7.03 6.87 1wviA1 ASN 1112 HD22 -0.02 0.08 -0.01 -0.04 7.74 7.75 1wviA1 PRO 1113 HA 0.06 -0.05 0.28 -0.51 4.44 4.22 1wviA1 PRO 1113 HB2 0.12 0.17 -0.05 -0.04 2.28 2.49 1wviA1 PRO 1113 HB3 0.12 0.09 -0.07 -0.04 2.02 2.12 1wviA1 PRO 1113 HG2 0.05 0.04 -0.22 -0.04 2.03 1.85 1wviA1 PRO 1113 HG3 0.11 -0.02 -0.06 -0.04 2.03 2.02 1wviA1 PRO 1113 HD2 -0.02 0.24 -0.44 -0.04 3.68 3.43 1wviA1 PRO 1113 HD3 0.01 0.01 -0.40 -0.04 3.65 3.22 1wviA1 ALA 1114 H 0.07 0.15 0.06 -0.55 8.40 8.13 1wviA1 ALA 1114 HA -0.10 0.15 0.53 -0.75 4.34 4.16 1wviA1 ALA 1114 HB3 -0.12 0.02 0.10 -0.04 1.41 1.37 1wviA1 TYR 1115 H 0.14 0.22 0.06 -0.55 8.29 8.16 1wviA1 TYR 1115 HA 0.03 0.22 0.97 -0.75 4.56 5.03 1wviA1 TYR 1115 HB2 -0.07 -0.06 0.03 -0.04 3.06 2.92 1wviA1 TYR 1115 HB3 -0.04 -0.02 -0.08 -0.04 2.98 2.81 1wviA1 TYR 1115 HD2 -0.00 0.08 -0.04 -0.04 7.15 7.15 1wviA1 TYR 1115 HE2 0.09 0.16 -0.06 -0.04 6.85 7.00 1wviA1 VAL 1116 H 0.20 0.84 0.14 -0.55 8.24 8.86 1wviA1 VAL 1116 HA 0.13 0.16 0.89 -0.75 4.13 4.56 1wviA1 VAL 1116 HB 0.06 0.03 -0.06 -0.04 2.12 2.11 1wviA1 VAL 1116 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.76 1wviA1 VAL 1116 HG23 0.06 0.01 -0.22 -0.04 0.95 0.75 1wviA1 VAL 1117 H 0.03 0.59 0.25 -0.55 8.24 8.55 1wviA1 VAL 1117 HA 0.07 0.31 1.03 -0.75 4.13 4.78 1wviA1 VAL 1117 HB -0.06 -0.07 0.00 -0.04 2.12 1.95 1wviA1 VAL 1117 HG13 -0.06 -0.03 -0.22 -0.04 0.97 0.63 1wviA1 VAL 1117 HG23 -0.08 0.02 -0.23 -0.04 0.95 0.62 1wviA1 VAL 1118 H 0.05 0.65 0.37 -0.55 8.24 8.77 1wviA1 VAL 1118 HA -0.00 0.22 1.27 -0.75 4.13 4.86 1wviA1 VAL 1118 HB 0.17 0.01 0.09 -0.04 2.12 2.35 1wviA1 VAL 1118 HG13 0.05 -0.03 -0.15 -0.04 0.97 0.80 1wviA1 VAL 1118 HG23 0.12 0.02 -0.30 -0.04 0.95 0.75 1wviA1 GLY 1119 H -0.02 0.83 0.35 -0.55 8.43 9.04 1wviA1 GLY 1119 HA2 -0.03 0.04 0.88 -0.51 4.01 4.39 1wviA1 GLY 1119 HA3 -0.04 -0.03 0.41 -0.51 4.01 3.84 1wviA1 LEU 1120 H -0.02 0.03 0.19 -0.55 8.37 8.03 1wviA1 LEU 1120 HA -0.00 0.14 0.36 -0.75 4.35 4.09 1wviA1 LEU 1120 HB2 -0.02 -0.07 0.18 -0.04 1.64 1.69 1wviA1 LEU 1120 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 1wviA1 LEU 1120 HG -0.00 0.00 -0.03 -0.04 1.64 1.56 1wviA1 LEU 1120 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 1wviA1 LEU 1120 HD23 0.00 -0.02 -0.18 -0.04 0.89 0.65 1wviA1 ASP 1121 H 0.00 0.30 0.03 -0.55 8.40 8.19 1wviA1 ASP 1121 HA -0.01 0.05 0.60 -0.75 4.63 4.52 1wviA1 ASP 1121 HB2 -0.02 0.07 -0.25 -0.04 2.71 2.47 1wviA1 ASP 1121 HB3 0.00 0.06 0.08 -0.04 2.70 2.80 1wviA1 THR 1122 H 0.00 0.15 -0.00 -0.55 8.28 7.88 1wviA1 THR 1122 HA 0.01 0.16 0.48 -0.75 4.39 4.28 1wviA1 THR 1122 HB 0.01 0.09 0.16 -0.04 4.32 4.53 1wviA1 THR 1122 HG23 0.01 -0.00 0.00 -0.04 1.22 1.18 1wviA1 ASN 1123 H 0.01 -0.06 -0.71 -0.55 8.53 7.22 1wviA1 ASN 1123 HA 0.02 0.29 0.86 -0.75 4.76 5.17 1wviA1 ASN 1123 HB2 0.01 -0.07 0.00 -0.04 2.88 2.78 1wviA1 ASN 1123 HB3 0.01 0.04 0.15 -0.04 2.79 2.95 1wviA1 ASN 1123 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 1wviA1 ASN 1123 HD22 0.01 0.04 0.05 -0.04 7.74 7.81 1wviA1 LEU 1124 H 0.02 0.32 -0.21 -0.55 8.37 7.94 1wviA1 LEU 1124 HA 0.02 -0.05 0.38 -0.75 4.35 3.95 1wviA1 LEU 1124 HB2 0.02 0.19 0.18 -0.04 1.64 1.98 1wviA1 LEU 1124 HB3 0.03 0.01 -0.09 -0.04 1.64 1.55 1wviA1 LEU 1124 HG 0.02 -0.04 0.05 -0.04 1.64 1.63 1wviA1 LEU 1124 HD13 0.03 0.01 -0.07 -0.04 0.93 0.86 1wviA1 LEU 1124 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 1wviA1 THR 1125 H 0.04 0.13 0.26 -0.55 8.28 8.17 1wviA1 THR 1125 HA 0.07 0.28 0.83 -0.75 4.39 4.81 1wviA1 THR 1125 HB 0.07 -0.06 0.17 -0.04 4.32 4.46 1wviA1 THR 1125 HG23 0.04 0.12 -0.10 -0.04 1.22 1.23 1wviA1 TYR 1126 H 0.18 0.25 0.16 -0.55 8.29 8.33 1wviA1 TYR 1126 HA 0.01 0.13 0.45 -0.75 4.56 4.39 1wviA1 TYR 1126 HB2 0.01 0.06 0.14 -0.04 3.06 3.23 1wviA1 TYR 1126 HB3 0.01 -0.01 0.12 -0.04 2.98 3.06 1wviA1 TYR 1126 HD2 0.00 -0.01 -0.07 -0.04 7.15 7.03 1wviA1 TYR 1126 HE2 -0.00 0.05 -0.03 -0.04 6.85 6.83 1wviA1 GLU 1127 H 0.12 0.10 -0.09 -0.55 8.60 8.18 1wviA1 GLU 1127 HA 0.00 0.13 0.39 -0.75 4.29 4.06 1wviA1 GLU 1127 HB2 0.07 0.05 0.10 -0.04 2.09 2.26 1wviA1 GLU 1127 HB3 0.05 -0.05 0.07 -0.04 1.99 2.02 1wviA1 GLU 1127 HG2 0.03 0.04 -0.02 -0.04 2.34 2.34 1wviA1 GLU 1127 HG3 0.01 0.01 -0.24 -0.04 2.34 2.08 1wviA1 LYS 1128 H 0.03 0.06 -0.26 -0.55 8.42 7.70 1wviA1 LYS 1128 HA 0.11 0.10 0.43 -0.75 4.32 4.21 1wviA1 LYS 1128 HB2 0.05 -0.04 0.18 -0.04 1.87 2.02 1wviA1 LYS 1128 HB3 0.11 0.04 0.01 -0.04 1.79 1.91 1wviA1 LYS 1128 HG2 0.15 0.07 0.04 -0.04 1.46 1.68 1wviA1 LYS 1128 HG3 0.08 -0.05 0.04 -0.04 1.46 1.49 1wviA1 LYS 1128 HD2 0.04 -0.05 0.10 -0.04 1.69 1.74 1wviA1 LYS 1128 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 1wviA1 LYS 1128 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 1wviA1 LYS 1128 HE3 0.04 0.01 0.02 -0.04 2.99 3.01 1wviA1 LEU 1129 H -0.06 0.37 -0.16 -0.55 8.37 7.97 1wviA1 LEU 1129 HA -0.05 0.02 0.38 -0.75 4.35 3.95 1wviA1 LEU 1129 HB2 -0.19 0.07 0.22 -0.04 1.64 1.70 1wviA1 LEU 1129 HB3 -0.22 0.05 -0.06 -0.04 1.64 1.37 1wviA1 LEU 1129 HG -0.04 0.04 -0.03 -0.04 1.64 1.57 1wviA1 LEU 1129 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1wviA1 LEU 1129 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 1wviA1 THR 1130 H -0.28 0.58 -0.10 -0.55 8.28 7.93 1wviA1 THR 1130 HA -0.23 0.05 0.45 -0.75 4.39 3.90 1wviA1 THR 1130 HB -0.15 0.09 0.19 -0.04 4.32 4.40 1wviA1 THR 1130 HG23 -0.08 -0.00 -0.09 -0.04 1.22 1.01 1wviA1 LEU 1131 H -0.14 0.53 -0.10 -0.55 8.37 8.11 1wviA1 LEU 1131 HA -0.23 0.06 0.41 -0.75 4.35 3.84 1wviA1 LEU 1131 HB2 -0.23 0.03 0.24 -0.04 1.64 1.65 1wviA1 LEU 1131 HB3 -0.97 -0.01 0.01 -0.04 1.64 0.63 1wviA1 LEU 1131 HG -0.49 -0.01 0.07 -0.04 1.64 1.17 1wviA1 LEU 1131 HD13 -0.16 0.01 0.03 -0.04 0.93 0.78 1wviA1 LEU 1131 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.72 1wviA1 ALA 1132 H -0.08 0.50 -0.17 -0.55 8.40 8.11 1wviA1 ALA 1132 HA -0.02 0.02 0.35 -0.75 4.34 3.93 1wviA1 ALA 1132 HB3 0.02 -0.00 0.03 -0.04 1.41 1.41 1wviA1 THR 1133 H -0.14 0.65 -0.12 -0.55 8.28 8.13 1wviA1 THR 1133 HA -0.17 0.01 0.35 -0.75 4.39 3.83 1wviA1 THR 1133 HB -0.13 0.04 0.18 -0.04 4.32 4.37 1wviA1 THR 1133 HG23 -0.08 -0.01 -0.18 -0.04 1.22 0.92 1wviA1 LEU 1134 H -0.12 0.63 -0.08 -0.55 8.37 8.25 1wviA1 LEU 1134 HA -0.07 0.01 0.44 -0.75 4.35 3.97 1wviA1 LEU 1134 HB2 -0.11 0.14 0.19 -0.04 1.64 1.82 1wviA1 LEU 1134 HB3 -0.08 0.02 -0.02 -0.04 1.64 1.52 1wviA1 LEU 1134 HG -0.05 -0.03 0.03 -0.04 1.64 1.55 1wviA1 LEU 1134 HD13 -0.06 0.00 0.00 -0.04 0.93 0.84 1wviA1 LEU 1134 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.74 1wviA1 ALA 1135 H -0.13 0.49 -0.17 -0.55 8.40 8.05 1wviA1 ALA 1135 HA -0.06 0.10 0.38 -0.75 4.34 4.00 1wviA1 ALA 1135 HB3 -0.07 0.01 -0.02 -0.04 1.41 1.29 1wviA1 ILE 1136 H -0.12 0.63 -0.14 -0.55 8.25 8.07 1wviA1 ILE 1136 HA -0.06 0.05 0.34 -0.75 4.18 3.76 1wviA1 ILE 1136 HB -0.19 0.11 0.13 -0.04 1.89 1.90 1wviA1 ILE 1136 HG12 -0.30 -0.04 -0.10 -0.04 1.49 1.02 1wviA1 ILE 1136 HG13 -0.25 0.13 0.01 -0.04 1.21 1.06 1wviA1 ILE 1136 HG23 -0.09 0.00 -0.16 -0.04 0.93 0.64 1wviA1 ILE 1136 HD13 -1.04 -0.04 -0.16 -0.04 0.88 -0.40 1wviA1 GLN 1137 H -0.08 0.54 -0.14 -0.55 8.47 8.24 1wviA1 GLN 1137 HA -0.03 0.03 0.38 -0.75 4.36 3.98 1wviA1 GLN 1137 HB2 -0.05 0.13 0.18 -0.04 2.15 2.37 1wviA1 GLN 1137 HB3 -0.03 -0.09 0.06 -0.04 2.02 1.92 1wviA1 GLN 1137 HG2 -0.03 -0.00 0.09 -0.04 2.40 2.42 1wviA1 GLN 1137 HG3 -0.06 0.21 0.12 -0.04 2.39 2.62 1wviA1 GLN 1137 HE21 -0.03 -0.10 -0.02 -0.04 6.97 6.77 1wviA1 GLN 1137 HE22 -0.03 0.13 0.02 -0.04 7.69 7.76 1wviA1 LYS 1138 H -0.04 0.36 -0.41 -0.55 8.42 7.77 1wviA1 LYS 1138 HA -0.02 0.01 0.51 -0.75 4.32 4.07 1wviA1 LYS 1138 HB2 -0.04 0.13 0.13 -0.04 1.87 2.06 1wviA1 LYS 1138 HB3 -0.03 -0.10 0.13 -0.04 1.79 1.76 1wviA1 LYS 1138 HG2 -0.03 -0.09 0.02 -0.04 1.46 1.33 1wviA1 LYS 1138 HG3 -0.04 0.23 0.06 -0.04 1.46 1.68 1wviA1 LYS 1138 HD2 -0.04 0.18 0.05 -0.04 1.69 1.83 1wviA1 LYS 1138 HD3 -0.03 -0.09 0.02 -0.04 1.68 1.55 1wviA1 LYS 1138 HE2 -0.03 -0.08 -0.02 -0.04 2.99 2.82 1wviA1 LYS 1138 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.85 1wviA1 GLY 1139 H -0.02 0.57 -0.44 -0.55 8.43 7.99 1wviA1 GLY 1139 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.73 1wviA1 GLY 1139 HA3 -0.02 0.10 0.90 -0.51 4.01 4.49 1wviA1 ALA 1140 H -0.02 0.36 -0.00 -0.55 8.40 8.18 1wviA1 ALA 1140 HA -0.05 0.14 0.30 -0.75 4.34 3.98 1wviA1 ALA 1140 HB3 0.00 -0.05 -0.42 -0.04 1.41 0.90 1wviA1 VAL 1141 H -0.08 0.66 0.31 -0.55 8.24 8.58 1wviA1 VAL 1141 HA 0.08 0.08 0.55 -0.75 4.13 4.09 1wviA1 VAL 1141 HB 0.08 -0.08 0.23 -0.04 2.12 2.31 1wviA1 VAL 1141 HG13 0.21 -0.02 -0.13 -0.04 0.97 0.99 1wviA1 VAL 1141 HG23 -0.12 0.05 0.11 -0.04 0.95 0.94 1wviA1 PHE 1142 H 0.23 0.22 0.17 -0.55 8.34 8.41 1wviA1 PHE 1142 HA 0.04 0.15 0.66 -0.75 4.62 4.71 1wviA1 PHE 1142 HB2 0.01 0.12 -0.00 -0.04 3.15 3.23 1wviA1 PHE 1142 HB3 0.00 0.01 0.07 -0.04 3.06 3.10 1wviA1 PHE 1142 HD2 -0.01 0.14 -0.16 -0.04 7.28 7.21 1wviA1 PHE 1142 HE2 -0.04 0.00 -0.17 -0.04 7.38 7.13 1wviA1 PHE 1142 HZ -0.05 -0.06 -0.05 -0.04 7.32 7.11 1wviA1 ILE 1143 H 0.31 0.78 0.44 -0.55 8.25 9.22 1wviA1 ILE 1143 HA -0.13 0.28 1.15 -0.75 4.18 4.72 1wviA1 ILE 1143 HB 0.05 -0.07 0.07 -0.04 1.89 1.90 1wviA1 ILE 1143 HG12 0.13 0.04 -0.16 -0.04 1.49 1.47 1wviA1 ILE 1143 HG13 0.21 0.04 -0.43 -0.04 1.21 1.00 1wviA1 ILE 1143 HG23 -0.10 -0.01 -0.19 -0.04 0.93 0.59 1wviA1 ILE 1143 HD13 0.17 -0.01 -0.12 -0.04 0.88 0.89 1wviA1 GLY 1144 H -0.23 0.69 0.22 -0.55 8.43 8.58 1wviA1 GLY 1144 HA2 -0.08 0.26 1.03 -0.51 4.01 4.71 1wviA1 GLY 1144 HA3 -0.20 0.01 0.24 -0.51 4.01 3.55 1wviA1 THR 1145 H -0.07 0.59 0.30 -0.55 8.28 8.56 1wviA1 THR 1145 HA -0.10 0.13 0.54 -0.75 4.39 4.21 1wviA1 THR 1145 HB -0.08 -0.07 -0.01 -0.04 4.32 4.12 1wviA1 THR 1145 HG23 -0.07 0.04 -0.13 -0.04 1.22 1.02 1wviA1 ASN 1146 H -0.08 0.24 0.11 -0.55 8.53 8.26 1wviA1 ASN 1146 HA -0.09 0.18 0.56 -0.75 4.76 4.66 1wviA1 ASN 1146 HB2 -0.07 0.02 0.14 -0.04 2.88 2.93 1wviA1 ASN 1146 HB3 -0.07 0.09 0.04 -0.04 2.79 2.80 1wviA1 ASN 1146 HD21 -0.04 -0.11 0.06 -0.04 7.03 6.90 1wviA1 ASN 1146 HD22 -0.05 -0.00 0.01 -0.04 7.74 7.65 1wviA1 PRO 1147 HA -0.08 0.16 0.58 -0.51 4.44 4.59 1wviA1 PRO 1147 HB2 -0.03 0.04 -0.00 -0.04 2.28 2.24 1wviA1 PRO 1147 HB3 -0.09 0.08 -0.03 -0.04 2.02 1.94 1wviA1 PRO 1147 HG2 -0.05 -0.03 -0.00 -0.04 2.03 1.90 1wviA1 PRO 1147 HG3 -0.06 0.14 -0.08 -0.04 2.03 1.98 1wviA1 PRO 1147 HD2 -0.07 0.09 0.16 -0.04 3.68 3.81 1wviA1 PRO 1147 HD3 -0.09 0.17 -0.05 -0.04 3.65 3.64 1wviA1 ASP 1148 H -0.05 0.07 -0.13 -0.55 8.40 7.74 1wviA1 ASP 1148 HA -0.04 0.05 0.38 -0.75 4.63 4.27 1wviA1 ASP 1148 HB2 -0.05 -0.14 0.10 -0.04 2.71 2.58 1wviA1 ASP 1148 HB3 -0.07 0.19 0.13 -0.04 2.70 2.91 1wviA1 LEU 1149 H -0.00 0.16 0.21 -0.55 8.37 8.20 1wviA1 LEU 1149 HA 0.06 0.02 0.48 -0.75 4.35 4.15 1wviA1 LEU 1149 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 1wviA1 LEU 1149 HB3 0.03 0.04 0.05 -0.04 1.64 1.72 1wviA1 LEU 1149 HG 0.04 0.05 0.00 -0.04 1.64 1.69 1wviA1 LEU 1149 HD13 0.20 0.02 -0.12 -0.04 0.93 0.99 1wviA1 LEU 1149 HD23 0.05 -0.01 0.05 -0.04 0.89 0.94 1wviA1 ASN 1150 H -0.02 0.07 -0.04 -0.55 8.53 7.99 1wviA1 ASN 1150 HA 0.00 0.30 0.92 -0.75 4.76 5.23 1wviA1 ASN 1150 HB2 -0.02 -0.09 -0.06 -0.04 2.88 2.67 1wviA1 ASN 1150 HB3 -0.00 0.03 -0.10 -0.04 2.79 2.68 1wviA1 ASN 1150 HD21 0.02 0.08 -0.14 -0.04 7.03 6.94 1wviA1 ASN 1150 HD22 0.01 -0.08 -0.12 -0.04 7.74 7.50 1wviA1 ILE 1151 H -0.01 0.76 0.04 -0.55 8.25 8.49 1wviA1 ILE 1151 HA -0.04 0.11 0.74 -0.75 4.18 4.24 1wviA1 ILE 1151 HB -0.02 -0.10 -0.11 -0.04 1.89 1.63 1wviA1 ILE 1151 HG12 -0.01 -0.05 -0.08 -0.04 1.49 1.31 1wviA1 ILE 1151 HG13 -0.01 0.13 -0.30 -0.04 1.21 0.99 1wviA1 ILE 1151 HG23 -0.00 0.03 -0.19 -0.04 0.93 0.72 1wviA1 ILE 1151 HD13 -0.02 -0.02 0.05 -0.04 0.88 0.84 1wviA1 PRO 1152 HA 0.01 0.16 0.71 -0.51 4.44 4.81 1wviA1 PRO 1152 HB2 0.01 0.06 -0.00 -0.04 2.28 2.31 1wviA1 PRO 1152 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1wviA1 PRO 1152 HG2 -0.02 -0.00 0.17 -0.04 2.03 2.14 1wviA1 PRO 1152 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 1wviA1 PRO 1152 HD2 -0.05 0.04 0.21 -0.04 3.68 3.83 1wviA1 PRO 1152 HD3 -0.07 0.14 -0.01 -0.04 3.65 3.66 1wviA1 THR 1153 H 0.01 0.70 0.37 -0.55 8.28 8.82 1wviA1 THR 1153 HA 0.02 0.21 0.94 -0.75 4.39 4.80 1wviA1 THR 1153 HB 0.01 -0.05 0.18 -0.04 4.32 4.43 1wviA1 THR 1153 HG23 0.01 0.07 -0.18 -0.04 1.22 1.08 1wviA1 GLU 1154 H 0.02 0.18 0.17 -0.55 8.60 8.42 1wviA1 GLU 1154 HA 0.02 0.11 0.40 -0.75 4.29 4.06 1wviA1 GLU 1154 HB2 0.02 -0.03 0.16 -0.04 2.09 2.20 1wviA1 GLU 1154 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 1wviA1 GLU 1154 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 1wviA1 GLU 1154 HG3 0.02 0.05 0.09 -0.04 2.34 2.46 1wviA1 ARG 1155 H 0.01 -0.07 -0.42 -0.55 8.46 7.43 1wviA1 ARG 1155 HA 0.01 0.17 0.57 -0.75 4.34 4.35 1wviA1 ARG 1155 HB2 0.01 -0.05 0.03 -0.04 1.90 1.86 1wviA1 ARG 1155 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.73 1wviA1 ARG 1155 HG2 0.01 0.03 -0.00 -0.04 1.67 1.67 1wviA1 ARG 1155 HG3 0.01 0.03 0.07 -0.04 1.67 1.74 1wviA1 ARG 1155 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 1wviA1 ARG 1155 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1wviA1 GLY 1156 H 0.02 0.35 -0.21 -0.55 8.43 8.04 1wviA1 GLY 1156 HA2 0.02 0.06 0.26 -0.51 4.01 3.83 1wviA1 GLY 1156 HA3 0.02 0.23 0.85 -0.51 4.01 4.60 1wviA1 LEU 1157 H 0.02 0.20 0.11 -0.55 8.37 8.15 1wviA1 LEU 1157 HA 0.02 0.05 0.67 -0.75 4.35 4.33 1wviA1 LEU 1157 HB2 0.02 0.02 0.20 -0.04 1.64 1.84 1wviA1 LEU 1157 HB3 0.02 0.04 0.04 -0.04 1.64 1.70 1wviA1 LEU 1157 HG 0.04 -0.01 -0.01 -0.04 1.64 1.63 1wviA1 LEU 1157 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 1wviA1 LEU 1157 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.73 1wviA1 LEU 1158 H 0.01 0.50 0.31 -0.55 8.37 8.64 1wviA1 LEU 1158 HA 0.01 0.20 0.67 -0.75 4.35 4.48 1wviA1 LEU 1158 HB2 0.01 0.01 0.11 -0.04 1.64 1.72 1wviA1 LEU 1158 HB3 0.01 0.07 0.09 -0.04 1.64 1.76 1wviA1 LEU 1158 HG 0.01 0.05 -0.05 -0.04 1.64 1.61 1wviA1 LEU 1158 HD13 0.01 0.05 -0.48 -0.04 0.93 0.47 1wviA1 LEU 1158 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1wviA1 PRO 1159 HA 0.02 0.16 0.58 -0.51 4.44 4.69 1wviA1 PRO 1159 HB2 0.02 -0.04 0.08 -0.04 2.28 2.29 1wviA1 PRO 1159 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 1wviA1 PRO 1159 HG2 0.02 0.05 0.08 -0.04 2.03 2.13 1wviA1 PRO 1159 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 1wviA1 PRO 1159 HD2 0.01 0.06 0.19 -0.04 3.68 3.91 1wviA1 PRO 1159 HD3 0.01 0.17 0.22 -0.04 3.65 4.01 1wviA1 GLY 1160 H 0.02 0.70 0.12 -0.55 8.43 8.72 1wviA1 GLY 1160 HA2 -0.00 0.10 0.50 -0.51 4.01 4.09 1wviA1 GLY 1160 HA3 -0.00 0.08 -0.20 -0.51 4.01 3.38 1wviA1 ALA 1161 H -0.01 0.09 0.06 -0.55 8.40 7.99 1wviA1 ALA 1161 HA 0.00 0.05 0.24 -0.75 4.34 3.87 1wviA1 ALA 1161 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 1wviA1 GLY 1162 H -0.00 0.47 -0.33 -0.55 8.43 8.03 1wviA1 GLY 1162 HA2 -0.05 0.03 0.28 -0.51 4.01 3.77 1wviA1 GLY 1162 HA3 0.03 0.33 -0.08 -0.51 4.01 3.79 1wviA1 ALA 1163 H 0.06 0.24 -0.37 -0.55 8.40 7.79 1wviA1 ALA 1163 HA 0.19 0.08 0.52 -0.75 4.34 4.38 1wviA1 ALA 1163 HB3 0.06 0.05 0.12 -0.04 1.41 1.61 1wviA1 ILE 1164 H 0.05 0.35 -0.14 -0.55 8.25 7.96 1wviA1 ILE 1164 HA 0.06 0.03 0.39 -0.75 4.18 3.91 1wviA1 ILE 1164 HB 0.04 0.11 0.07 -0.04 1.89 2.07 1wviA1 ILE 1164 HG12 0.04 -0.00 -0.03 -0.04 1.49 1.45 1wviA1 ILE 1164 HG13 0.03 0.12 -0.05 -0.04 1.21 1.27 1wviA1 ILE 1164 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 1wviA1 ILE 1164 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.77 1wviA1 LEU 1165 H 0.03 0.63 -0.12 -0.55 8.37 8.37 1wviA1 LEU 1165 HA 0.15 0.01 0.32 -0.75 4.35 4.08 1wviA1 LEU 1165 HB2 -0.15 0.09 0.10 -0.04 1.64 1.64 1wviA1 LEU 1165 HB3 -0.23 0.02 -0.05 -0.04 1.64 1.34 1wviA1 LEU 1165 HG -0.02 0.08 -0.08 -0.04 1.64 1.59 1wviA1 LEU 1165 HD13 -0.16 -0.05 -0.13 -0.04 0.93 0.56 1wviA1 LEU 1165 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 1wviA1 PHE 1166 H 0.12 0.48 -0.30 -0.55 8.34 8.09 1wviA1 PHE 1166 HA 0.05 0.03 0.40 -0.75 4.62 4.34 1wviA1 PHE 1166 HB2 0.02 0.12 0.18 -0.04 3.15 3.43 1wviA1 PHE 1166 HB3 0.02 -0.03 -0.03 -0.04 3.06 2.98 1wviA1 PHE 1166 HD2 0.01 0.03 0.00 -0.04 7.28 7.29 1wviA1 PHE 1166 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 1wviA1 PHE 1166 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.24 1wviA1 LEU 1167 H 0.16 0.41 -0.23 -0.55 8.37 8.15 1wviA1 LEU 1167 HA 0.10 0.02 0.44 -0.75 4.35 4.16 1wviA1 LEU 1167 HB2 0.08 -0.02 0.12 -0.04 1.64 1.78 1wviA1 LEU 1167 HB3 0.08 0.23 0.23 -0.04 1.64 2.13 1wviA1 LEU 1167 HG 0.03 -0.05 -0.03 -0.04 1.64 1.56 1wviA1 LEU 1167 HD13 0.02 0.00 -0.27 -0.04 0.93 0.64 1wviA1 LEU 1167 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 1wviA1 LEU 1168 H 0.10 0.44 -0.15 -0.55 8.37 8.22 1wviA1 LEU 1168 HA -0.01 0.00 0.35 -0.75 4.35 3.93 1wviA1 LEU 1168 HB2 0.20 0.11 0.10 -0.04 1.64 2.02 1wviA1 LEU 1168 HB3 -0.25 0.02 -0.06 -0.04 1.64 1.31 1wviA1 LEU 1168 HG 0.01 0.01 0.00 -0.04 1.64 1.62 1wviA1 LEU 1168 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.72 1wviA1 LEU 1168 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 1wviA1 GLU 1169 H 0.16 0.58 -0.09 -0.55 8.60 8.71 1wviA1 GLU 1169 HA 0.22 0.20 0.39 -0.75 4.29 4.35 1wviA1 GLU 1169 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 1wviA1 GLU 1169 HB3 0.10 0.01 0.13 -0.04 1.99 2.19 1wviA1 GLU 1169 HG2 0.11 -0.01 -0.37 -0.04 2.34 2.03 1wviA1 GLU 1169 HG3 0.07 0.05 -0.35 -0.04 2.34 2.07 1wviA1 LYS 1170 H 0.14 0.62 -0.18 -0.55 8.42 8.44 1wviA1 LYS 1170 HA 0.09 0.01 0.41 -0.75 4.32 4.07 1wviA1 LYS 1170 HB2 0.09 0.13 0.20 -0.04 1.87 2.25 1wviA1 LYS 1170 HB3 0.06 -0.06 -0.01 -0.04 1.79 1.75 1wviA1 LYS 1170 HG2 0.18 0.07 0.06 -0.04 1.46 1.73 1wviA1 LYS 1170 HG3 0.08 -0.08 0.01 -0.04 1.46 1.43 1wviA1 LYS 1170 HD2 0.06 -0.01 0.02 -0.04 1.69 1.71 1wviA1 LYS 1170 HD3 0.09 0.02 -0.00 -0.04 1.68 1.75 1wviA1 LYS 1170 HE2 0.09 -0.01 -0.03 -0.04 2.99 3.00 1wviA1 LYS 1170 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.93 1wviA1 ALA 1171 H 0.05 0.50 -0.10 -0.55 8.40 8.30 1wviA1 ALA 1171 HA 0.02 0.02 0.43 -0.75 4.34 4.06 1wviA1 ALA 1171 HB3 -0.01 -0.03 0.08 -0.04 1.41 1.41 1wviA1 THR 1172 H 0.02 0.42 -0.23 -0.55 8.28 7.94 1wviA1 THR 1172 HA -0.01 0.19 0.94 -0.75 4.39 4.75 1wviA1 THR 1172 HB -0.04 -0.00 0.03 -0.04 4.32 4.27 1wviA1 THR 1172 HG23 -0.13 0.00 -0.03 -0.04 1.22 1.03 1wviA1 ARG 1173 H 0.05 0.52 -0.01 -0.55 8.46 8.46 1wviA1 ARG 1173 HA 0.05 0.02 0.32 -0.75 4.34 3.98 1wviA1 ARG 1173 HB2 0.03 0.28 0.16 -0.04 1.90 2.32 1wviA1 ARG 1173 HB3 0.03 -0.11 0.19 -0.04 1.80 1.87 1wviA1 ARG 1173 HG2 0.03 -0.09 -0.02 -0.04 1.67 1.55 1wviA1 ARG 1173 HG3 0.03 0.12 -0.23 -0.04 1.67 1.54 1wviA1 ARG 1173 HD2 0.02 -0.03 -0.11 -0.04 3.22 3.06 1wviA1 ARG 1173 HD3 0.01 0.13 -0.22 -0.04 3.22 3.10 1wviA1 VAL 1174 H 0.09 0.09 -0.32 -0.55 8.24 7.54 1wviA1 VAL 1174 HA 0.07 0.18 1.02 -0.75 4.13 4.64 1wviA1 VAL 1174 HB 0.09 0.02 0.02 -0.04 2.12 2.20 1wviA1 VAL 1174 HG13 0.04 0.02 -0.23 -0.04 0.97 0.77 1wviA1 VAL 1174 HG23 0.30 0.01 -0.25 -0.04 0.95 0.97 1wviA1 LYS 1175 H 0.03 0.15 0.07 -0.55 8.42 8.12 1wviA1 LYS 1175 HA -0.06 0.06 0.53 -0.75 4.32 4.11 1wviA1 LYS 1175 HB2 -0.02 -0.02 0.12 -0.04 1.87 1.91 1wviA1 LYS 1175 HB3 -0.09 0.06 -0.07 -0.04 1.79 1.65 1wviA1 LYS 1175 HG2 0.01 0.01 -0.07 -0.04 1.46 1.36 1wviA1 LYS 1175 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 1wviA1 LYS 1175 HD2 -0.10 0.01 -0.00 -0.04 1.69 1.56 1wviA1 LYS 1175 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1wviA1 LYS 1175 HE2 -0.11 0.12 -0.04 -0.04 2.99 2.91 1wviA1 LYS 1175 HE3 -0.07 -0.06 -0.02 -0.04 2.99 2.79 1wviA1 PRO 1176 HA -0.62 0.26 0.47 -0.51 4.44 4.04 1wviA1 PRO 1176 HB2 -0.88 -0.08 -0.29 -0.04 2.28 0.99 1wviA1 PRO 1176 HB3 -2.85 0.04 -0.14 -0.04 2.02 -0.97 1wviA1 PRO 1176 HG2 -0.45 -0.05 -0.06 -0.04 2.03 1.43 1wviA1 PRO 1176 HG3 -0.54 -0.04 -0.07 -0.04 2.03 1.34 1wviA1 PRO 1176 HD2 -0.30 0.02 0.16 -0.04 3.68 3.52 1wviA1 PRO 1176 HD3 -0.28 0.23 0.17 -0.04 3.65 3.73 1wviA1 ILE 1177 H -0.22 0.69 0.35 -0.55 8.25 8.52 1wviA1 ILE 1177 HA -0.17 0.08 0.69 -0.75 4.18 4.04 1wviA1 ILE 1177 HB -0.07 0.03 0.08 -0.04 1.89 1.90 1wviA1 ILE 1177 HG12 -0.41 0.02 -0.07 -0.04 1.49 1.00 1wviA1 ILE 1177 HG13 -0.38 -0.11 -0.27 -0.04 1.21 0.40 1wviA1 ILE 1177 HG23 0.02 0.01 0.11 -0.04 0.93 1.03 1wviA1 ILE 1177 HD13 -0.28 -0.01 -0.11 -0.04 0.88 0.44 1wviA1 ILE 1178 H -0.19 0.22 0.11 -0.55 8.25 7.84 1wviA1 ILE 1178 HA -0.21 0.17 0.87 -0.75 4.18 4.25 1wviA1 ILE 1178 HB -0.16 0.03 0.03 -0.04 1.89 1.75 1wviA1 ILE 1178 HG12 -0.25 -0.09 -0.24 -0.04 1.49 0.87 1wviA1 ILE 1178 HG13 -0.26 0.23 -0.30 -0.04 1.21 0.83 1wviA1 ILE 1178 HG23 -0.13 -0.02 -0.40 -0.04 0.93 0.34 1wviA1 ILE 1178 HD13 -0.22 -0.01 -0.12 -0.04 0.88 0.48 1wviA1 ILE 1179 H -0.18 0.58 0.21 -0.55 8.25 8.32 1wviA1 ILE 1179 HA -0.20 0.06 0.58 -0.75 4.18 3.86 1wviA1 ILE 1179 HB -0.14 0.05 0.23 -0.04 1.89 1.99 1wviA1 ILE 1179 HG12 -0.22 0.16 0.04 -0.04 1.49 1.43 1wviA1 ILE 1179 HG13 -0.16 -0.06 -0.04 -0.04 1.21 0.92 1wviA1 ILE 1179 HG23 -0.11 -0.04 -0.28 -0.04 0.93 0.46 1wviA1 ILE 1179 HD13 -0.53 0.01 -0.18 -0.04 0.88 0.14 1wviA1 GLY 1180 H -0.11 0.45 0.15 -0.55 8.43 8.38 1wviA1 GLY 1180 HA2 -0.08 -0.02 0.38 -0.51 4.01 3.78 1wviA1 GLY 1180 HA3 -0.08 -0.02 0.51 -0.51 4.01 3.90 1wviA1 LYS 1181 H -0.06 -0.00 0.13 -0.55 8.42 7.93 1wviA1 LYS 1181 HA -0.05 0.17 0.43 -0.75 4.32 4.11 1wviA1 LYS 1181 HB2 -0.06 -0.20 0.07 -0.04 1.87 1.64 1wviA1 LYS 1181 HB3 -0.06 0.41 0.09 -0.04 1.79 2.19 1wviA1 LYS 1181 HG2 -0.03 0.14 -0.03 -0.04 1.46 1.50 1wviA1 LYS 1181 HG3 -0.03 -0.11 -0.02 -0.04 1.46 1.26 1wviA1 LYS 1181 HD2 -0.04 0.07 -0.09 -0.04 1.69 1.59 1wviA1 LYS 1181 HD3 -0.02 0.06 -0.14 -0.04 1.68 1.55 1wviA1 LYS 1181 HE2 -0.04 -0.14 -0.14 -0.04 2.99 2.63 1wviA1 LYS 1181 HE3 -0.06 -0.04 -0.05 -0.04 2.99 2.80 1wviA1 PRO 1182 HA -0.06 0.04 0.37 -0.51 4.44 4.28 1wviA1 PRO 1182 HB2 -0.07 0.08 -0.17 -0.04 2.28 2.08 1wviA1 PRO 1182 HB3 -0.08 0.03 0.01 -0.04 2.02 1.94 1wviA1 PRO 1182 HG2 -0.05 0.05 -0.12 -0.04 2.03 1.87 1wviA1 PRO 1182 HG3 -0.06 0.08 0.04 -0.04 2.03 2.05 1wviA1 PRO 1182 HD2 -0.06 0.04 0.25 -0.04 3.68 3.87 1wviA1 PRO 1182 HD3 -0.06 -0.01 0.18 -0.04 3.65 3.72 1wviA1 GLU 1183 H -0.07 0.52 0.14 -0.55 8.60 8.65 1wviA1 GLU 1183 HA -0.05 0.12 0.49 -0.75 4.29 4.10 1wviA1 GLU 1183 HB2 -0.09 0.16 -0.14 -0.04 2.09 1.97 1wviA1 GLU 1183 HB3 -0.09 -0.09 0.13 -0.04 1.99 1.90 1wviA1 GLU 1183 HG2 -0.08 -0.03 -0.13 -0.04 2.34 2.05 1wviA1 GLU 1183 HG3 -0.11 -0.00 -0.03 -0.04 2.34 2.16 1wviA1 ALA 1184 H -0.05 0.14 0.15 -0.55 8.40 8.10 1wviA1 ALA 1184 HA -0.02 0.14 0.36 -0.75 4.34 4.07 1wviA1 ALA 1184 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 1wviA1 VAL 1185 H -0.07 0.17 -0.01 -0.55 8.24 7.78 1wviA1 VAL 1185 HA 0.01 0.07 0.34 -0.75 4.13 3.80 1wviA1 VAL 1185 HB -0.14 0.04 0.11 -0.04 2.12 2.08 1wviA1 VAL 1185 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.80 1wviA1 VAL 1185 HG23 -0.16 0.01 0.01 -0.04 0.95 0.78 1wviA1 ILE 1186 H -0.03 0.50 -0.11 -0.55 8.25 8.06 1wviA1 ILE 1186 HA 0.13 0.01 0.35 -0.75 4.18 3.92 1wviA1 ILE 1186 HB -0.04 0.06 -0.11 -0.04 1.89 1.76 1wviA1 ILE 1186 HG12 0.11 0.03 -0.18 -0.04 1.49 1.41 1wviA1 ILE 1186 HG13 0.01 -0.01 -0.07 -0.04 1.21 1.11 1wviA1 ILE 1186 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.70 1wviA1 ILE 1186 HD13 -0.08 -0.05 -0.18 -0.04 0.88 0.53 1wviA1 MET 1187 H 0.01 0.33 -0.33 -0.55 8.47 7.93 1wviA1 MET 1187 HA 0.03 -0.02 0.36 -0.75 4.52 4.14 1wviA1 MET 1187 HB2 -0.01 0.14 0.08 -0.04 2.15 2.32 1wviA1 MET 1187 HB3 -0.00 0.03 -0.05 -0.04 2.03 1.96 1wviA1 MET 1187 HG2 -0.02 0.08 -0.09 -0.04 2.63 2.56 1wviA1 MET 1187 HG3 -0.02 0.17 -0.10 -0.04 2.56 2.56 1wviA1 MET 1187 HE3 -0.03 0.03 -0.17 -0.04 2.10 1.88 1wviA1 ASN 1188 H 0.02 0.68 -0.03 -0.55 8.53 8.65 1wviA1 ASN 1188 HA 0.00 0.06 0.37 -0.75 4.76 4.44 1wviA1 ASN 1188 HB2 0.03 0.05 0.12 -0.04 2.88 3.04 1wviA1 ASN 1188 HB3 0.02 -0.03 -0.04 -0.04 2.79 2.70 1wviA1 ASN 1188 HD21 0.01 -0.02 -0.07 -0.04 7.03 6.91 1wviA1 ASN 1188 HD22 0.03 -0.04 -0.10 -0.04 7.74 7.59 1wviA1 LYS 1189 H 0.06 0.55 -0.14 -0.55 8.42 8.34 1wviA1 LYS 1189 HA -0.04 0.07 0.45 -0.75 4.32 4.05 1wviA1 LYS 1189 HB2 0.25 0.03 0.11 -0.04 1.87 2.21 1wviA1 LYS 1189 HB3 -0.01 -0.05 -0.02 -0.04 1.79 1.68 1wviA1 LYS 1189 HG2 0.09 0.07 0.05 -0.04 1.46 1.62 1wviA1 LYS 1189 HG3 0.17 -0.05 -0.02 -0.04 1.46 1.52 1wviA1 LYS 1189 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.66 1wviA1 LYS 1189 HD3 0.03 0.01 -0.04 -0.04 1.68 1.63 1wviA1 LYS 1189 HE2 0.06 0.03 -0.07 -0.04 2.99 2.96 1wviA1 LYS 1189 HE3 0.08 0.01 -0.07 -0.04 2.99 2.96 1wviA1 ALA 1190 H 0.02 0.60 -0.16 -0.55 8.40 8.31 1wviA1 ALA 1190 HA -0.35 -0.00 0.34 -0.75 4.34 3.58 1wviA1 ALA 1190 HB3 0.06 0.00 0.03 -0.04 1.41 1.47 1wviA1 LEU 1191 H -0.03 0.62 -0.28 -0.55 8.37 8.14 1wviA1 LEU 1191 HA -0.03 -0.03 0.26 -0.75 4.35 3.81 1wviA1 LEU 1191 HB2 -0.01 0.24 0.13 -0.04 1.64 1.95 1wviA1 LEU 1191 HB3 -0.02 0.10 0.04 -0.04 1.64 1.72 1wviA1 LEU 1191 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 1wviA1 LEU 1191 HD13 0.00 -0.04 -0.03 -0.04 0.93 0.82 1wviA1 LEU 1191 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.65 1wviA1 ASP 1192 H -0.06 0.39 -0.36 -0.55 8.40 7.81 1wviA1 ASP 1192 HA -0.04 0.01 0.40 -0.75 4.63 4.25 1wviA1 ASP 1192 HB2 -0.05 0.14 0.21 -0.04 2.71 2.97 1wviA1 ASP 1192 HB3 -0.08 0.01 0.05 -0.04 2.70 2.64 1wviA1 ARG 1193 H -0.17 0.52 -0.10 -0.55 8.46 8.16 1wviA1 ARG 1193 HA -0.10 0.01 0.41 -0.75 4.34 3.90 1wviA1 ARG 1193 HB2 -0.25 0.07 0.10 -0.04 1.90 1.78 1wviA1 ARG 1193 HB3 -0.15 0.01 -0.01 -0.04 1.80 1.60 1wviA1 ARG 1193 HG2 -0.16 -0.04 0.01 -0.04 1.67 1.45 1wviA1 ARG 1193 HG3 -0.36 0.05 0.01 -0.04 1.67 1.33 1wviA1 ARG 1193 HD2 -0.52 -0.06 -0.07 -0.04 3.22 2.53 1wviA1 ARG 1193 HD3 -0.16 0.12 0.00 -0.04 3.22 3.15 1wviA1 LEU 1194 H -0.08 0.38 -0.45 -0.55 8.37 7.68 1wviA1 LEU 1194 HA -0.04 -0.02 0.26 -0.75 4.35 3.80 1wviA1 LEU 1194 HB2 -0.03 0.05 -0.03 -0.04 1.64 1.59 1wviA1 LEU 1194 HB3 -0.02 0.13 0.01 -0.04 1.64 1.71 1wviA1 LEU 1194 HG 0.02 0.03 -0.19 -0.04 1.64 1.47 1wviA1 LEU 1194 HD13 0.06 -0.02 -0.24 -0.04 0.93 0.69 1wviA1 LEU 1194 HD23 0.01 -0.05 -0.33 -0.04 0.89 0.48 1wviA1 GLY 1195 H -0.04 0.34 -0.43 -0.55 8.43 7.76 1wviA1 GLY 1195 HA2 -0.02 0.02 0.25 -0.51 4.01 3.75 1wviA1 GLY 1195 HA3 -0.02 0.04 0.36 -0.51 4.01 3.88 1wviA1 VAL 1196 H -0.02 0.22 -0.20 -0.55 8.24 7.69 1wviA1 VAL 1196 HA -0.01 0.16 0.83 -0.75 4.13 4.35 1wviA1 VAL 1196 HB -0.00 -0.02 -0.26 -0.04 2.12 1.80 1wviA1 VAL 1196 HG13 -0.04 -0.02 -0.28 -0.04 0.97 0.58 1wviA1 VAL 1196 HG23 0.01 0.03 -0.29 -0.04 0.95 0.67 1wviA1 LYS 1197 H -0.07 0.13 0.10 -0.55 8.42 8.02 1wviA1 LYS 1197 HA -0.01 0.14 0.58 -0.75 4.32 4.28 1wviA1 LYS 1197 HB2 -0.22 0.00 0.09 -0.04 1.87 1.71 1wviA1 LYS 1197 HB3 0.05 -0.05 0.08 -0.04 1.79 1.82 1wviA1 LYS 1197 HG2 0.03 0.04 -0.00 -0.04 1.46 1.49 1wviA1 LYS 1197 HG3 0.00 0.04 0.03 -0.04 1.46 1.50 1wviA1 LYS 1197 HD2 0.08 0.03 0.01 -0.04 1.69 1.76 1wviA1 LYS 1197 HD3 0.19 0.01 0.01 -0.04 1.68 1.86 1wviA1 LYS 1197 HE2 0.24 -0.07 0.03 -0.04 2.99 3.15 1wviA1 LYS 1197 HE3 0.09 0.02 0.02 -0.04 2.99 3.08 1wviA1 ARG 1198 H 0.03 0.16 0.16 -0.55 8.46 8.25 1wviA1 ARG 1198 HA 0.01 0.09 0.33 -0.75 4.34 4.00 1wviA1 ARG 1198 HB2 0.04 -0.01 0.16 -0.04 1.90 2.05 1wviA1 ARG 1198 HB3 0.08 -0.05 0.14 -0.04 1.80 1.93 1wviA1 ARG 1198 HG2 0.05 0.20 -0.01 -0.04 1.67 1.87 1wviA1 ARG 1198 HG3 0.02 -0.07 0.04 -0.04 1.67 1.63 1wviA1 ARG 1198 HD2 0.04 -0.09 0.05 -0.04 3.22 3.17 1wviA1 ARG 1198 HD3 0.02 0.37 0.07 -0.04 3.22 3.64 1wviA1 HIS 1199 H 0.18 0.04 -0.15 -0.55 8.41 7.93 1wviA1 HIS 1199 HA 0.07 0.16 0.53 -0.75 4.63 4.63 1wviA1 HIS 1199 HB2 0.05 0.03 0.14 -0.04 3.26 3.44 1wviA1 HIS 1199 HB3 0.03 -0.02 0.10 -0.04 3.20 3.27 1wviA1 HIS 1199 HD2 0.01 0.05 -0.11 -0.04 6.97 6.88 1wviA1 HIS 1199 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.69 1wviA1 GLU 1200 H -0.26 0.51 -0.47 -0.55 8.60 7.83 1wviA1 GLU 1200 HA -0.08 0.24 0.85 -0.75 4.29 4.55 1wviA1 GLU 1200 HB2 -0.13 0.06 0.06 -0.04 2.09 2.03 1wviA1 GLU 1200 HB3 -0.08 -0.07 0.21 -0.04 1.99 2.01 1wviA1 GLU 1200 HG2 -0.37 0.10 -0.04 -0.04 2.34 1.99 1wviA1 GLU 1200 HG3 -0.84 -0.14 -0.06 -0.04 2.34 1.27 1wviA1 ALA 1201 H 0.01 0.33 -0.16 -0.55 8.40 8.03 1wviA1 ALA 1201 HA -0.04 0.24 0.87 -0.75 4.34 4.66 1wviA1 ALA 1201 HB3 -0.03 -0.01 -0.07 -0.04 1.41 1.26 1wviA1 ILE 1202 H -0.22 0.34 0.21 -0.55 8.25 8.04 1wviA1 ILE 1202 HA -0.21 0.16 0.54 -0.75 4.18 3.91 1wviA1 ILE 1202 HB -1.04 0.10 -0.21 -0.04 1.89 0.70 1wviA1 ILE 1202 HG12 -0.34 -0.03 -0.46 -0.04 1.49 0.61 1wviA1 ILE 1202 HG13 -0.28 -0.03 -0.54 -0.04 1.21 0.32 1wviA1 ILE 1202 HG23 -0.75 0.03 -0.07 -0.04 0.93 0.10 1wviA1 ILE 1202 HD13 -0.46 -0.00 -0.29 -0.04 0.88 0.09 1wviA1 MET 1203 H -0.13 0.77 0.21 -0.55 8.47 8.78 1wviA1 MET 1203 HA -0.06 0.16 0.88 -0.75 4.52 4.75 1wviA1 MET 1203 HB2 -0.06 0.03 -0.01 -0.04 2.15 2.08 1wviA1 MET 1203 HB3 -0.07 0.04 0.16 -0.04 2.03 2.11 1wviA1 MET 1203 HG2 -0.06 0.15 -0.07 -0.04 2.63 2.61 1wviA1 MET 1203 HG3 -0.07 -0.12 -0.39 -0.04 2.56 1.94 1wviA1 MET 1203 HE3 -0.03 -0.01 -0.21 -0.04 2.10 1.81 1wviA1 VAL 1204 H -0.05 0.90 0.45 -0.55 8.24 8.99 1wviA1 VAL 1204 HA -0.17 0.27 1.04 -0.75 4.13 4.51 1wviA1 VAL 1204 HB -0.10 -0.03 0.21 -0.04 2.12 2.16 1wviA1 VAL 1204 HG13 -0.43 -0.02 -0.13 -0.04 0.97 0.35 1wviA1 VAL 1204 HG23 -0.13 0.04 -0.16 -0.04 0.95 0.66 1wviA1 GLY 1205 H -0.11 0.70 0.37 -0.55 8.43 8.85 1wviA1 GLY 1205 HA2 -0.09 0.08 0.65 -0.51 4.01 4.14 1wviA1 GLY 1205 HA3 -0.07 -0.09 0.31 -0.51 4.01 3.65 1wviA1 ASP 1206 H -0.05 0.01 0.14 -0.55 8.40 7.96 1wviA1 ASP 1206 HA -0.02 0.42 0.95 -0.75 4.63 5.23 1wviA1 ASP 1206 HB2 -0.01 0.35 -0.09 -0.04 2.71 2.93 1wviA1 ASP 1206 HB3 -0.06 0.09 -0.25 -0.04 2.70 2.44 1wviA1 ASN 1207 H 0.00 0.00 0.10 -0.55 8.53 8.09 1wviA1 ASN 1207 HA 0.27 0.18 1.00 -0.75 4.76 5.45 1wviA1 ASN 1207 HB2 -0.01 0.08 0.10 -0.04 2.88 3.00 1wviA1 ASN 1207 HB3 -0.04 -0.09 0.22 -0.04 2.79 2.84 1wviA1 ASN 1207 HD21 -0.94 0.07 0.02 -0.04 7.03 6.14 1wviA1 ASN 1207 HD22 -0.43 0.04 0.05 -0.04 7.74 7.36 1wviA1 TYR 1208 H 0.30 0.28 0.14 -0.55 8.29 8.47 1wviA1 TYR 1208 HA 0.02 0.07 0.30 -0.75 4.56 4.20 1wviA1 TYR 1208 HB2 0.03 0.12 0.08 -0.04 3.06 3.25 1wviA1 TYR 1208 HB3 0.08 -0.05 0.12 -0.04 2.98 3.09 1wviA1 TYR 1208 HD2 0.02 -0.03 -0.10 -0.04 7.15 7.00 1wviA1 TYR 1208 HE2 0.00 0.16 -0.03 -0.04 6.85 6.93 1wviA1 LEU 1209 H 0.22 0.08 -0.07 -0.55 8.37 8.06 1wviA1 LEU 1209 HA -0.08 0.18 0.40 -0.75 4.35 4.10 1wviA1 LEU 1209 HB2 0.15 0.08 0.07 -0.04 1.64 1.90 1wviA1 LEU 1209 HB3 0.05 -0.11 0.06 -0.04 1.64 1.60 1wviA1 LEU 1209 HG -0.03 -0.00 -0.34 -0.04 1.64 1.23 1wviA1 LEU 1209 HD13 0.02 0.03 0.04 -0.04 0.93 0.97 1wviA1 LEU 1209 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 1wviA1 THR 1210 H -0.06 -0.04 -0.26 -0.55 8.28 7.38 1wviA1 THR 1210 HA -0.08 0.30 0.69 -0.75 4.39 4.54 1wviA1 THR 1210 HB -0.09 0.04 -0.04 -0.04 4.32 4.18 1wviA1 THR 1210 HG23 -0.13 -0.01 -0.05 -0.04 1.22 1.00 1wviA1 ASP 1211 H -0.07 0.42 0.06 -0.55 8.40 8.26 1wviA1 ASP 1211 HA -0.07 0.22 0.75 -0.75 4.63 4.77 1wviA1 ASP 1211 HB2 -0.05 0.03 0.05 -0.04 2.71 2.69 1wviA1 ASP 1211 HB3 -0.06 0.11 -0.16 -0.04 2.70 2.55 1wviA1 ILE 1212 H -0.14 0.27 0.08 -0.55 8.25 7.91 1wviA1 ILE 1212 HA -0.11 0.12 0.40 -0.75 4.18 3.83 1wviA1 ILE 1212 HB -0.55 0.14 0.14 -0.04 1.89 1.58 1wviA1 ILE 1212 HG12 -0.02 -0.09 -0.21 -0.04 1.49 1.13 1wviA1 ILE 1212 HG13 0.12 0.06 -0.10 -0.04 1.21 1.24 1wviA1 ILE 1212 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.81 1wviA1 ILE 1212 HD13 -0.03 0.01 -0.26 -0.04 0.88 0.55 1wviA1 THR 1213 H -0.35 0.44 -0.12 -0.55 8.28 7.71 1wviA1 THR 1213 HA -0.23 0.04 0.36 -0.75 4.39 3.81 1wviA1 THR 1213 HB -0.17 0.22 -0.01 -0.04 4.32 4.32 1wviA1 THR 1213 HG23 -0.08 -0.00 -0.08 -0.04 1.22 1.02 1wviA1 ALA 1214 H -0.12 0.01 -0.85 -0.55 8.40 6.89 1wviA1 ALA 1214 HA -0.06 0.20 0.38 -0.75 4.34 4.10 1wviA1 ALA 1214 HB3 -0.06 0.11 0.09 -0.04 1.41 1.51 1wviA1 GLY 1215 H -0.09 0.22 -0.41 -0.55 8.43 7.60 1wviA1 GLY 1215 HA2 -0.04 0.02 0.40 -0.51 4.01 3.88 1wviA1 GLY 1215 HA3 -0.06 0.10 0.25 -0.51 4.01 3.80 1wviA1 ILE 1216 H -0.07 0.49 0.07 -0.55 8.25 8.19 1wviA1 ILE 1216 HA -0.02 0.03 0.33 -0.75 4.18 3.76 1wviA1 ILE 1216 HB -0.07 -0.04 0.11 -0.04 1.89 1.85 1wviA1 ILE 1216 HG12 -0.01 0.02 -0.04 -0.04 1.49 1.42 1wviA1 ILE 1216 HG13 -0.06 0.08 0.05 -0.04 1.21 1.23 1wviA1 ILE 1216 HG23 -0.00 -0.00 -0.16 -0.04 0.93 0.73 1wviA1 ILE 1216 HD13 -0.01 -0.02 -0.20 -0.04 0.88 0.60 1wviA1 LYS 1217 H -0.05 0.60 -0.13 -0.55 8.42 8.29 1wviA1 LYS 1217 HA -0.02 -0.02 0.36 -0.75 4.32 3.89 1wviA1 LYS 1217 HB2 -0.05 0.10 0.13 -0.04 1.87 2.01 1wviA1 LYS 1217 HB3 -0.04 0.11 -0.01 -0.04 1.79 1.81 1wviA1 LYS 1217 HG2 -0.02 -0.02 0.08 -0.04 1.46 1.45 1wviA1 LYS 1217 HG3 -0.03 -0.08 0.01 -0.04 1.46 1.32 1wviA1 LYS 1217 HD2 -0.03 -0.09 -0.03 -0.04 1.69 1.50 1wviA1 LYS 1217 HD3 -0.04 0.09 -0.08 -0.04 1.68 1.62 1wviA1 LYS 1217 HE2 -0.03 0.16 -0.34 -0.04 2.99 2.74 1wviA1 LYS 1217 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1wviA1 ASN 1218 H -0.03 0.33 -0.52 -0.55 8.53 7.77 1wviA1 ASN 1218 HA -0.01 0.13 0.85 -0.75 4.76 4.98 1wviA1 ASN 1218 HB2 -0.02 0.21 0.08 -0.04 2.88 3.10 1wviA1 ASN 1218 HB3 -0.01 -0.10 0.11 -0.04 2.79 2.75 1wviA1 ASN 1218 HD21 -0.03 0.10 -0.16 -0.04 7.03 6.89 1wviA1 ASN 1218 HD22 -0.03 0.65 0.13 -0.04 7.74 8.44 1wviA1 ASP 1219 H -0.01 0.38 -0.31 -0.55 8.40 7.91 1wviA1 ASP 1219 HA 0.01 -0.00 0.27 -0.75 4.63 4.16 1wviA1 ASP 1219 HB2 0.01 -0.02 -0.18 -0.04 2.71 2.49 1wviA1 ASP 1219 HB3 0.02 0.12 0.05 -0.04 2.70 2.85 1wviA1 ILE 1220 H -0.01 0.65 -0.06 -0.55 8.25 8.29 1wviA1 ILE 1220 HA 0.03 0.20 0.78 -0.75 4.18 4.44 1wviA1 ILE 1220 HB -0.02 -0.10 0.00 -0.04 1.89 1.73 1wviA1 ILE 1220 HG12 0.01 0.09 -0.08 -0.04 1.49 1.47 1wviA1 ILE 1220 HG13 0.00 0.17 -0.57 -0.04 1.21 0.77 1wviA1 ILE 1220 HG23 -0.03 0.06 -0.20 -0.04 0.93 0.71 1wviA1 ILE 1220 HD13 -0.01 -0.04 -0.13 -0.04 0.88 0.66 1wviA1 ALA 1221 H 0.04 0.31 0.10 -0.55 8.40 8.31 1wviA1 ALA 1221 HA 0.01 0.01 0.39 -0.75 4.34 4.00 1wviA1 ALA 1221 HB3 0.03 0.06 0.13 -0.04 1.41 1.59 1wviA1 THR 1222 H -0.03 0.11 0.27 -0.55 8.28 8.09 1wviA1 THR 1222 HA -0.09 0.31 1.16 -0.75 4.39 5.02 1wviA1 THR 1222 HB -0.04 -0.03 0.01 -0.04 4.32 4.22 1wviA1 THR 1222 HG23 -0.06 0.11 -0.04 -0.04 1.22 1.19 1wviA1 LEU 1223 H -0.10 0.76 0.30 -0.55 8.37 8.79 1wviA1 LEU 1223 HA 0.08 0.19 0.89 -0.75 4.35 4.76 1wviA1 LEU 1223 HB2 -0.34 0.04 -0.16 -0.04 1.64 1.13 1wviA1 LEU 1223 HB3 -0.30 -0.07 0.10 -0.04 1.64 1.33 1wviA1 LEU 1223 HG -0.15 0.02 -0.14 -0.04 1.64 1.33 1wviA1 LEU 1223 HD13 -1.07 -0.00 -0.14 -0.04 0.93 -0.32 1wviA1 LEU 1223 HD23 -0.13 0.00 -0.44 -0.04 0.89 0.27 1wviA1 LEU 1224 H 0.04 0.77 0.28 -0.55 8.37 8.92 1wviA1 LEU 1224 HA -0.02 0.20 0.92 -0.75 4.35 4.69 1wviA1 LEU 1224 HB2 0.06 -0.07 -0.01 -0.04 1.64 1.57 1wviA1 LEU 1224 HB3 0.05 0.07 0.20 -0.04 1.64 1.93 1wviA1 LEU 1224 HG 0.13 -0.07 -0.10 -0.04 1.64 1.56 1wviA1 LEU 1224 HD13 0.03 0.00 -0.27 -0.04 0.93 0.65 1wviA1 LEU 1224 HD23 0.04 0.01 -0.18 -0.04 0.89 0.72 1wviA1 VAL 1225 H -0.05 0.64 0.35 -0.55 8.24 8.63 1wviA1 VAL 1225 HA -0.03 0.28 0.93 -0.75 4.13 4.56 1wviA1 VAL 1225 HB -0.09 -0.02 0.05 -0.04 2.12 2.02 1wviA1 VAL 1225 HG13 -0.07 -0.04 -0.25 -0.04 0.97 0.57 1wviA1 VAL 1225 HG23 -0.18 0.04 -0.16 -0.04 0.95 0.60 1wviA1 THR 1226 H -0.01 0.58 0.27 -0.55 8.28 8.57 1wviA1 THR 1226 HA -0.01 0.18 0.34 -0.75 4.39 4.15 1wviA1 THR 1226 HB -0.02 -0.06 0.22 -0.04 4.32 4.42 1wviA1 THR 1226 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 1wviA1 THR 1227 H -0.03 -0.10 -0.86 -0.55 8.28 6.74 1wviA1 THR 1227 HA -0.02 0.05 0.58 -0.75 4.39 4.25 1wviA1 THR 1227 HB -0.03 -0.01 0.08 -0.04 4.32 4.31 1wviA1 THR 1227 HG23 -0.07 0.02 -0.06 -0.04 1.22 1.08 1wviA1 GLY 1228 H -0.03 -0.02 0.12 -0.55 8.43 7.95 1wviA1 GLY 1228 HA2 -0.01 -0.10 0.35 -0.51 4.01 3.75 1wviA1 GLY 1228 HA3 -0.01 -0.01 0.38 -0.51 4.01 3.86 1wviA1 PHE 1229 H 0.15 -0.04 0.10 -0.55 8.34 7.99 1wviA1 PHE 1229 HA -0.02 0.00 0.32 -0.75 4.62 4.16 1wviA1 PHE 1229 HB2 -0.03 -0.06 0.14 -0.04 3.15 3.16 1wviA1 PHE 1229 HB3 -0.02 -0.08 0.14 -0.04 3.06 3.06 1wviA1 PHE 1229 HD2 0.00 -0.09 0.05 -0.04 7.28 7.21 1wviA1 PHE 1229 HE2 0.01 -0.01 -0.00 -0.04 7.38 7.34 1wviA1 PHE 1229 HZ 0.01 0.04 -0.02 -0.04 7.32 7.31 1wviA1 THR 1230 H 0.14 0.28 0.14 -0.55 8.28 8.29 1wviA1 THR 1230 HA -0.31 -0.07 0.56 -0.75 4.39 3.83 1wviA1 THR 1230 HB 0.05 0.24 0.19 -0.04 4.32 4.75 1wviA1 THR 1230 HG23 -0.04 0.03 -0.14 -0.04 1.22 1.04 1wviA1 LYS 1231 H -0.20 0.04 0.31 -0.55 8.42 8.01 1wviA1 LYS 1231 HA -0.07 0.32 0.51 -0.75 4.32 4.32 1wviA1 LYS 1231 HB2 -0.11 -0.11 0.18 -0.04 1.87 1.79 1wviA1 LYS 1231 HB3 -0.07 -0.08 0.13 -0.04 1.79 1.73 1wviA1 LYS 1231 HG2 -0.07 0.05 0.09 -0.04 1.46 1.49 1wviA1 LYS 1231 HG3 -0.14 0.17 0.16 -0.04 1.46 1.60 1wviA1 LYS 1231 HD2 -0.11 -0.03 0.08 -0.04 1.69 1.58 1wviA1 LYS 1231 HD3 -0.07 -0.04 0.06 -0.04 1.68 1.58 1wviA1 LYS 1231 HE2 -0.07 0.02 0.04 -0.04 2.99 2.94 1wviA1 LYS 1231 HE3 -0.06 -0.02 0.03 -0.04 2.99 2.90 1wviA1 PRO 1232 HA -0.03 0.10 0.46 -0.51 4.44 4.46 1wviA1 PRO 1232 HB2 -0.02 0.03 0.03 -0.04 2.28 2.28 1wviA1 PRO 1232 HB3 -0.02 0.03 0.16 -0.04 2.02 2.15 1wviA1 PRO 1232 HG2 -0.03 -0.04 0.12 -0.04 2.03 2.04 1wviA1 PRO 1232 HG3 -0.02 0.06 0.12 -0.04 2.03 2.14 1wviA1 PRO 1232 HD2 -0.04 0.04 0.31 -0.04 3.68 3.94 1wviA1 PRO 1232 HD3 -0.03 0.47 0.32 -0.04 3.65 4.36 1wviA1 GLU 1233 H -0.05 0.09 -0.24 -0.55 8.60 7.85 1wviA1 GLU 1233 HA -0.03 0.15 0.51 -0.75 4.29 4.17 1wviA1 GLU 1233 HB2 -0.05 -0.01 -0.01 -0.04 2.09 1.98 1wviA1 GLU 1233 HB3 -0.04 0.04 0.06 -0.04 1.99 2.02 1wviA1 GLU 1233 HG2 -0.03 0.03 0.02 -0.04 2.34 2.32 1wviA1 GLU 1233 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.29 1wviA1 GLU 1234 H -0.07 0.25 -0.31 -0.55 8.60 7.93 1wviA1 GLU 1234 HA -0.08 0.10 0.48 -0.75 4.29 4.03 1wviA1 GLU 1234 HB2 -0.11 0.19 0.03 -0.04 2.09 2.16 1wviA1 GLU 1234 HB3 -0.12 -0.04 0.05 -0.04 1.99 1.84 1wviA1 GLU 1234 HG2 -0.10 0.03 0.00 -0.04 2.34 2.23 1wviA1 GLU 1234 HG3 -0.10 -0.09 0.04 -0.04 2.34 2.14 1wviA1 VAL 1235 H -0.06 0.23 -0.42 -0.55 8.24 7.44 1wviA1 VAL 1235 HA -0.12 -0.01 0.29 -0.75 4.13 3.54 1wviA1 VAL 1235 HB -0.03 -0.02 -0.01 -0.04 2.12 2.02 1wviA1 VAL 1235 HG13 -0.03 -0.02 -0.03 -0.04 0.97 0.85 1wviA1 VAL 1235 HG23 -0.03 0.10 -0.01 -0.04 0.95 0.97 1wviA1 PRO 1236 HA -0.04 0.08 0.39 -0.51 4.44 4.36 1wviA1 PRO 1236 HB2 -0.04 0.03 -0.02 -0.04 2.28 2.21 1wviA1 PRO 1236 HB3 -0.03 0.00 0.06 -0.04 2.02 2.02 1wviA1 PRO 1236 HG2 -0.03 0.03 0.05 -0.04 2.03 2.04 1wviA1 PRO 1236 HG3 -0.03 0.00 0.03 -0.04 2.03 1.99 1wviA1 PRO 1236 HD2 -0.05 0.39 -0.19 -0.04 3.68 3.78 1wviA1 PRO 1236 HD3 -0.04 0.09 -0.06 -0.04 3.65 3.60 1wviA1 ALA 1237 H -0.08 0.21 -0.44 -0.55 8.40 7.55 1wviA1 ALA 1237 HA -0.06 0.13 0.52 -0.75 4.34 4.19 1wviA1 ALA 1237 HB3 -0.06 -0.01 0.04 -0.04 1.41 1.33 1wviA1 LEU 1238 H -0.15 0.34 -0.38 -0.55 8.37 7.63 1wviA1 LEU 1238 HA -0.31 -0.04 0.35 -0.75 4.35 3.60 1wviA1 LEU 1238 HB2 -0.20 0.09 -0.08 -0.04 1.64 1.41 1wviA1 LEU 1238 HB3 -0.64 -0.05 -0.07 -0.04 1.64 0.85 1wviA1 LEU 1238 HG -0.24 0.12 0.11 -0.04 1.64 1.59 1wviA1 LEU 1238 HD13 -0.21 -0.02 -0.01 -0.04 0.93 0.65 1wviA1 LEU 1238 HD23 -0.77 -0.05 -0.08 -0.04 0.89 -0.05 1wviA1 PRO 1239 HA -0.01 0.12 0.43 -0.51 4.44 4.47 1wviA1 PRO 1239 HB2 0.05 0.02 -0.02 -0.04 2.28 2.28 1wviA1 PRO 1239 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1wviA1 PRO 1239 HG2 0.20 -0.02 0.07 -0.04 2.03 2.23 1wviA1 PRO 1239 HG3 0.11 -0.01 0.06 -0.04 2.03 2.15 1wviA1 PRO 1239 HD2 -0.32 0.00 0.18 -0.04 3.68 3.51 1wviA1 PRO 1239 HD3 -0.08 0.15 0.18 -0.04 3.65 3.86 1wviA1 ILE 1240 H 0.11 0.12 -0.22 -0.55 8.25 7.72 1wviA1 ILE 1240 HA 0.04 0.19 0.80 -0.75 4.18 4.46 1wviA1 ILE 1240 HB 0.17 -0.10 -0.02 -0.04 1.89 1.91 1wviA1 ILE 1240 HG12 0.10 -0.13 -0.32 -0.04 1.49 1.10 1wviA1 ILE 1240 HG13 0.06 -0.02 -0.10 -0.04 1.21 1.11 1wviA1 ILE 1240 HG23 0.04 0.05 -0.13 -0.04 0.93 0.85 1wviA1 ILE 1240 HD13 0.03 0.09 -0.08 -0.04 0.88 0.88 1wviA1 GLN 1241 H 0.02 0.14 0.01 -0.55 8.47 8.09 1wviA1 GLN 1241 HA 0.03 0.07 0.45 -0.75 4.36 4.16 1wviA1 GLN 1241 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.13 1wviA1 GLN 1241 HB3 0.00 0.13 -0.03 -0.04 2.02 2.09 1wviA1 GLN 1241 HG2 -0.01 0.03 -0.06 -0.04 2.40 2.32 1wviA1 GLN 1241 HG3 -0.01 -0.03 -0.01 -0.04 2.39 2.29 1wviA1 GLN 1241 HE21 -0.06 0.44 0.01 -0.04 6.97 7.33 1wviA1 GLN 1241 HE22 -0.05 0.09 -0.10 -0.04 7.69 7.59 1wviA1 PRO 1242 HA 0.03 0.06 0.46 -0.51 4.44 4.47 1wviA1 PRO 1242 HB2 0.04 0.06 -0.03 -0.04 2.28 2.30 1wviA1 PRO 1242 HB3 0.08 -0.07 0.03 -0.04 2.02 2.01 1wviA1 PRO 1242 HG2 0.05 0.05 -0.21 -0.04 2.03 1.88 1wviA1 PRO 1242 HG3 0.08 -0.04 0.01 -0.04 2.03 2.04 1wviA1 PRO 1242 HD2 0.04 0.10 0.15 -0.04 3.68 3.93 1wviA1 PRO 1242 HD3 0.17 0.10 0.13 -0.04 3.65 4.01 1wviA1 ASP 1243 H -0.05 0.04 0.25 -0.55 8.40 8.09 1wviA1 ASP 1243 HA -0.22 0.10 0.46 -0.75 4.63 4.21 1wviA1 ASP 1243 HB2 -0.16 0.07 0.26 -0.04 2.71 2.85 1wviA1 ASP 1243 HB3 -0.56 0.03 0.10 -0.04 2.70 2.23 1wviA1 PHE 1244 H 0.05 0.29 0.04 -0.55 8.34 8.17 1wviA1 PHE 1244 HA 0.10 0.19 0.79 -0.75 4.62 4.94 1wviA1 PHE 1244 HB2 0.10 -0.08 0.06 -0.04 3.15 3.20 1wviA1 PHE 1244 HB3 0.23 -0.01 -0.04 -0.04 3.06 3.19 1wviA1 PHE 1244 HD2 0.14 -0.01 -0.06 -0.04 7.28 7.31 1wviA1 PHE 1244 HE2 0.30 -0.00 -0.05 -0.04 7.38 7.59 1wviA1 PHE 1244 HZ 0.28 0.02 -0.03 -0.04 7.32 7.54 1wviA1 VAL 1245 H 0.21 0.28 0.13 -0.55 8.24 8.32 1wviA1 VAL 1245 HA 0.08 0.27 1.02 -0.75 4.13 4.75 1wviA1 VAL 1245 HB 0.07 -0.01 0.08 -0.04 2.12 2.22 1wviA1 VAL 1245 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.85 1wviA1 VAL 1245 HG23 0.05 0.01 -0.21 -0.04 0.95 0.75 1wviA1 LEU 1246 H 0.04 0.74 0.36 -0.55 8.37 8.97 1wviA1 LEU 1246 HA 0.06 0.20 0.93 -0.75 4.35 4.79 1wviA1 LEU 1246 HB2 0.02 -0.02 -0.14 -0.04 1.64 1.47 1wviA1 LEU 1246 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.58 1wviA1 LEU 1246 HG 0.18 -0.05 -0.49 -0.04 1.64 1.24 1wviA1 LEU 1246 HD13 0.26 0.00 -0.22 -0.04 0.93 0.93 1wviA1 LEU 1246 HD23 0.12 0.07 -0.01 -0.04 0.89 1.02 1wviA1 SER 1247 H 0.03 0.21 0.18 -0.55 8.46 8.33 1wviA1 SER 1247 HA -0.00 0.09 0.65 -0.75 4.49 4.47 1wviA1 SER 1247 HB2 0.00 0.02 0.09 -0.04 3.95 4.03 1wviA1 SER 1247 HB3 0.01 0.05 0.09 -0.04 3.93 4.05 1wviA1 SER 1248 H 0.02 0.18 -0.02 -0.55 8.46 8.10 1wviA1 SER 1248 HA -0.02 0.16 0.60 -0.75 4.49 4.48 1wviA1 SER 1248 HB2 0.01 0.17 -0.07 -0.04 3.95 4.01 1wviA1 SER 1248 HB3 0.02 0.03 -0.02 -0.04 3.93 3.92 1wviA1 LEU 1249 H -0.05 0.20 0.04 -0.55 8.37 8.00 1wviA1 LEU 1249 HA -0.09 0.12 0.32 -0.75 4.35 3.94 1wviA1 LEU 1249 HB2 -0.06 -0.05 -0.13 -0.04 1.64 1.37 1wviA1 LEU 1249 HB3 -0.15 0.12 -0.02 -0.04 1.64 1.54 1wviA1 LEU 1249 HG -0.61 0.07 -0.07 -0.04 1.64 0.99 1wviA1 LEU 1249 HD13 -0.69 0.01 -0.11 -0.04 0.93 0.10 1wviA1 LEU 1249 HD23 -0.18 -0.04 -0.05 -0.04 0.89 0.59 1wviA1 ALA 1250 H 0.05 -0.07 -0.41 -0.55 8.40 7.42 1wviA1 ALA 1250 HA 0.13 0.16 0.33 -0.75 4.34 4.21 1wviA1 ALA 1250 HB3 0.06 -0.01 0.01 -0.04 1.41 1.42 1wviA1 GLU 1251 H 0.08 0.32 -0.46 -0.55 8.60 7.99 1wviA1 GLU 1251 HA 0.04 0.09 0.39 -0.75 4.29 4.06 1wviA1 GLU 1251 HB2 0.08 0.04 0.03 -0.04 2.09 2.20 1wviA1 GLU 1251 HB3 0.05 0.02 0.09 -0.04 1.99 2.11 1wviA1 GLU 1251 HG2 0.03 0.04 -0.01 -0.04 2.34 2.37 1wviA1 GLU 1251 HG3 0.04 -0.08 0.06 -0.04 2.34 2.32 1wviA1 TRP 1252 H 0.25 0.43 -0.41 -0.55 7.97 7.68 1wviA1 TRP 1252 HA -0.13 0.02 0.52 -0.75 4.62 4.28 1wviA1 TRP 1252 HB2 -0.06 -0.12 0.01 -0.04 3.23 3.02 1wviA1 TRP 1252 HB3 0.02 0.12 0.06 -0.04 3.23 3.38 1wviA1 TRP 1252 HD1 -1.65 -0.01 -0.31 -0.04 7.22 5.20 1wviA1 TRP 1252 HE1 -0.31 0.03 -0.22 -0.04 10.20 9.66 1wviA1 TRP 1252 HE3 -0.20 -0.05 -0.11 -0.04 7.59 7.19 1wviA1 TRP 1252 HZ2 0.20 0.02 -0.09 -0.04 7.44 7.53 1wviA1 TRP 1252 HZ3 -0.97 -0.03 -0.09 -0.04 7.13 5.99 1wviA1 TRP 1252 HH2 -0.43 0.02 -0.10 -0.04 7.19 6.64 1wviA1 ASP 1253 H -1.02 0.18 0.13 -0.55 8.40 7.14 1wviA1 ASP 1253 HA -0.27 0.16 0.85 -0.75 4.63 4.61 1wviA1 ASP 1253 HB2 -0.20 0.05 -0.03 -0.04 2.71 2.49 1wviA1 ASP 1253 HB3 -0.41 -0.02 0.15 -0.04 2.70 2.39 1wviA1 PHE 1254 H 0.02 0.20 -0.03 -0.55 8.34 7.99 1wviA1 PHE 1254 HA -0.02 0.14 0.30 -0.75 4.62 4.30 1wviA1 PHE 1254 HB2 -0.02 -0.00 0.05 -0.04 3.15 3.14 1wviA1 PHE 1254 HB3 0.09 0.10 0.03 -0.04 3.06 3.23 1wviA1 PHE 1254 HD2 0.10 0.03 -0.05 -0.04 7.28 7.31 1wviA1 PHE 1254 HE2 -0.61 -0.00 -0.10 -0.04 7.38 6.63 1wviA1 PHE 1254 HZ -1.18 0.01 -0.07 -0.04 7.32 6.04