============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 10 1.000 20.171 36.588 64.603 -99.200 -91.000 HIS 16 0.900 29.550 30.999 75.677 -99.200 -91.000 TYR 24 0.840 31.726 24.175 66.048 -99.200 -91.000 TYR 35 0.840 33.701 39.533 65.537 -99.200 -91.000 TYR 42 0.840 26.178 42.930 57.813 -99.200 -91.000 HIS 67 0.900 8.560 37.565 47.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3c1cG1 THR 1016 HA 0.02 0.02 0.22 -0.75 4.39 3.89 3c1cG1 THR 1016 HB 0.02 -0.20 0.13 -0.04 4.32 4.23 3c1cG1 THR 1016 HG23 0.01 0.05 0.06 -0.04 1.22 1.30 3c1cG1 ARG 1017 H 0.03 0.11 0.15 -0.55 8.46 8.20 3c1cG1 ARG 1017 HA 0.03 0.20 0.54 -0.75 4.34 4.35 3c1cG1 ARG 1017 HB2 0.05 -0.12 0.11 -0.04 1.90 1.89 3c1cG1 ARG 1017 HB3 0.05 0.06 0.06 -0.04 1.80 1.93 3c1cG1 ARG 1017 HG2 0.03 0.08 0.02 -0.04 1.67 1.76 3c1cG1 ARG 1017 HG3 0.03 -0.01 0.06 -0.04 1.67 1.70 3c1cG1 ARG 1017 HD2 0.08 0.03 0.00 -0.04 3.22 3.29 3c1cG1 ARG 1017 HD3 0.05 0.05 0.01 -0.04 3.22 3.30 3c1cG1 SER 1018 H 0.03 0.05 -0.07 -0.55 8.46 7.93 3c1cG1 SER 1018 HA 0.04 0.11 0.49 -0.75 4.49 4.38 3c1cG1 SER 1018 HB2 0.04 0.01 0.02 -0.04 3.95 3.99 3c1cG1 SER 1018 HB3 0.06 0.34 -0.11 -0.04 3.93 4.19 3c1cG1 SER 1019 H 0.02 0.11 -0.24 -0.55 8.46 7.81 3c1cG1 SER 1019 HA 0.02 0.15 0.51 -0.75 4.49 4.42 3c1cG1 SER 1019 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 3c1cG1 SER 1019 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 3c1cG1 ARG 1020 H 0.02 0.18 -0.32 -0.55 8.46 7.79 3c1cG1 ARG 1020 HA 0.01 0.09 0.44 -0.75 4.34 4.13 3c1cG1 ARG 1020 HB2 0.02 0.05 0.15 -0.04 1.90 2.07 3c1cG1 ARG 1020 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 3c1cG1 ARG 1020 HG2 0.01 -0.02 0.04 -0.04 1.67 1.66 3c1cG1 ARG 1020 HG3 0.02 0.54 0.18 -0.04 1.67 2.37 3c1cG1 ARG 1020 HD2 0.02 -0.07 0.01 -0.04 3.22 3.14 3c1cG1 ARG 1020 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 3c1cG1 ALA 1021 H 0.02 0.26 -0.31 -0.55 8.40 7.82 3c1cG1 ALA 1021 HA 0.00 0.10 0.55 -0.75 4.34 4.24 3c1cG1 ALA 1021 HB3 0.01 -0.03 0.11 -0.04 1.41 1.47 3c1cG1 GLY 1022 H 0.01 0.09 -0.86 -0.55 8.43 7.12 3c1cG1 GLY 1022 HA2 0.00 0.04 0.29 -0.51 4.01 3.83 3c1cG1 GLY 1022 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 3c1cG1 LEU 1023 H 0.02 0.74 -0.00 -0.55 8.37 8.58 3c1cG1 LEU 1023 HA -0.01 0.18 0.91 -0.75 4.35 4.68 3c1cG1 LEU 1023 HB2 0.05 -0.01 0.06 -0.04 1.64 1.69 3c1cG1 LEU 1023 HB3 0.03 -0.19 0.04 -0.04 1.64 1.48 3c1cG1 LEU 1023 HG -0.01 0.18 -0.33 -0.04 1.64 1.44 3c1cG1 LEU 1023 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 3c1cG1 LEU 1023 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.78 3c1cG1 GLN 1024 H 0.02 0.14 0.14 -0.55 8.47 8.23 3c1cG1 GLN 1024 HA 0.08 0.15 0.58 -0.75 4.36 4.41 3c1cG1 GLN 1024 HB2 0.09 -0.03 0.08 -0.04 2.15 2.26 3c1cG1 GLN 1024 HB3 0.14 0.01 0.04 -0.04 2.02 2.17 3c1cG1 GLN 1024 HG2 0.02 0.02 -0.05 -0.04 2.40 2.36 3c1cG1 GLN 1024 HG3 0.04 0.02 -0.00 -0.04 2.39 2.40 3c1cG1 GLN 1024 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.86 3c1cG1 GLN 1024 HE22 0.02 0.03 -0.22 -0.04 7.69 7.49 3c1cG1 PHE 1025 H 0.22 -0.01 -0.08 -0.55 8.34 7.91 3c1cG1 PHE 1025 HA 0.01 0.21 0.57 -0.75 4.62 4.66 3c1cG1 PHE 1025 HB2 0.01 -0.03 0.04 -0.04 3.15 3.14 3c1cG1 PHE 1025 HB3 0.02 0.02 -0.12 -0.04 3.06 2.94 3c1cG1 PHE 1025 HD2 0.01 -0.03 -0.16 -0.04 7.28 7.06 3c1cG1 PHE 1025 HE2 0.01 0.03 -0.16 -0.04 7.38 7.22 3c1cG1 PHE 1025 HZ 0.00 0.05 -0.07 -0.04 7.32 7.25 3c1cG1 PRO 1026 HA 0.05 0.00 0.47 -0.51 4.44 4.44 3c1cG1 PRO 1026 HB2 -0.00 -0.19 0.14 -0.04 2.28 2.19 3c1cG1 PRO 1026 HB3 -0.02 0.14 0.13 -0.04 2.02 2.23 3c1cG1 PRO 1026 HG2 -0.06 -0.02 0.12 -0.04 2.03 2.03 3c1cG1 PRO 1026 HG3 -0.12 0.12 0.09 -0.04 2.03 2.09 3c1cG1 PRO 1026 HD2 -0.27 0.11 0.13 -0.04 3.68 3.61 3c1cG1 PRO 1026 HD3 -0.16 0.25 0.22 -0.04 3.65 3.92 3c1cG1 VAL 1027 H 0.07 0.28 0.28 -0.55 8.24 8.31 3c1cG1 VAL 1027 HA 0.08 0.18 0.33 -0.75 4.13 3.97 3c1cG1 VAL 1027 HB 0.06 -0.18 0.03 -0.04 2.12 1.99 3c1cG1 VAL 1027 HG13 0.08 0.01 -0.28 -0.04 0.97 0.74 3c1cG1 VAL 1027 HG23 0.06 0.10 -0.03 -0.04 0.95 1.04 3c1cG1 GLY 1028 H 0.05 0.05 -0.08 -0.55 8.43 7.90 3c1cG1 GLY 1028 HA2 0.07 0.10 0.38 -0.51 4.01 4.06 3c1cG1 GLY 1028 HA3 0.04 0.07 0.29 -0.51 4.01 3.90 3c1cG1 ARG 1029 H 0.03 0.07 -0.28 -0.55 8.46 7.73 3c1cG1 ARG 1029 HA 0.03 0.08 0.43 -0.75 4.34 4.12 3c1cG1 ARG 1029 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 3c1cG1 ARG 1029 HB3 -0.00 0.09 0.10 -0.04 1.80 1.95 3c1cG1 ARG 1029 HG2 0.00 0.03 -0.31 -0.04 1.67 1.35 3c1cG1 ARG 1029 HG3 0.01 -0.00 0.01 -0.04 1.67 1.64 3c1cG1 ARG 1029 HD2 -0.05 0.00 -0.02 -0.04 3.22 3.11 3c1cG1 ARG 1029 HD3 -0.03 0.04 -0.04 -0.04 3.22 3.15 3c1cG1 VAL 1030 H 0.05 0.57 -0.08 -0.55 8.24 8.23 3c1cG1 VAL 1030 HA 0.04 0.06 0.40 -0.75 4.13 3.88 3c1cG1 VAL 1030 HB 0.07 0.07 0.15 -0.04 2.12 2.36 3c1cG1 VAL 1030 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 3c1cG1 VAL 1030 HG23 0.06 0.01 -0.04 -0.04 0.95 0.94 3c1cG1 HIS 1031 H 0.15 0.58 -0.24 -0.55 8.41 8.35 3c1cG1 HIS 1031 HA 0.03 -0.02 0.38 -0.75 4.63 4.27 3c1cG1 HIS 1031 HB2 0.03 0.04 0.13 -0.04 3.26 3.42 3c1cG1 HIS 1031 HB3 0.02 0.11 0.15 -0.04 3.20 3.44 3c1cG1 HIS 1031 HD2 0.03 -0.08 -0.05 -0.04 6.97 6.83 3c1cG1 HIS 1031 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 3c1cG1 ARG 1032 H 0.11 0.55 -0.03 -0.55 8.46 8.54 3c1cG1 ARG 1032 HA 0.06 -0.02 0.37 -0.75 4.34 4.00 3c1cG1 ARG 1032 HB2 0.02 0.04 0.16 -0.04 1.90 2.08 3c1cG1 ARG 1032 HB3 0.04 0.09 0.13 -0.04 1.80 2.01 3c1cG1 ARG 1032 HG2 0.02 -0.00 0.00 -0.04 1.67 1.65 3c1cG1 ARG 1032 HG3 0.00 -0.03 0.05 -0.04 1.67 1.64 3c1cG1 ARG 1032 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 3c1cG1 ARG 1032 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 3c1cG1 LEU 1033 H 0.08 0.56 -0.29 -0.55 8.37 8.17 3c1cG1 LEU 1033 HA 0.07 0.04 0.38 -0.75 4.35 4.10 3c1cG1 LEU 1033 HB2 0.06 0.05 0.07 -0.04 1.64 1.78 3c1cG1 LEU 1033 HB3 0.08 -0.02 -0.02 -0.04 1.64 1.65 3c1cG1 LEU 1033 HG 0.04 0.19 0.04 -0.04 1.64 1.87 3c1cG1 LEU 1033 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.79 3c1cG1 LEU 1033 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 3c1cG1 LEU 1034 H 0.11 0.46 -0.20 -0.55 8.37 8.20 3c1cG1 LEU 1034 HA 0.21 0.05 0.38 -0.75 4.35 4.23 3c1cG1 LEU 1034 HB2 0.07 0.13 0.22 -0.04 1.64 2.01 3c1cG1 LEU 1034 HB3 0.07 -0.06 -0.06 -0.04 1.64 1.55 3c1cG1 LEU 1034 HG -0.02 0.14 -0.01 -0.04 1.64 1.71 3c1cG1 LEU 1034 HD13 -0.10 -0.03 -0.12 -0.04 0.93 0.64 3c1cG1 LEU 1034 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.62 3c1cG1 ARG 1035 H 0.17 0.41 -0.01 -0.55 8.46 8.47 3c1cG1 ARG 1035 HA 0.11 0.04 0.40 -0.75 4.34 4.14 3c1cG1 ARG 1035 HB2 0.07 0.00 0.01 -0.04 1.90 1.94 3c1cG1 ARG 1035 HB3 0.13 -0.04 0.07 -0.04 1.80 1.92 3c1cG1 ARG 1035 HG2 0.19 0.29 0.13 -0.04 1.67 2.23 3c1cG1 ARG 1035 HG3 0.08 0.09 0.12 -0.04 1.67 1.92 3c1cG1 ARG 1035 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.11 3c1cG1 ARG 1035 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 3c1cG1 LYS 1036 H 0.08 0.47 -0.23 -0.55 8.42 8.18 3c1cG1 LYS 1036 HA 0.01 0.00 0.43 -0.75 4.32 4.01 3c1cG1 LYS 1036 HB2 0.03 -0.07 0.13 -0.04 1.87 1.91 3c1cG1 LYS 1036 HB3 0.05 0.16 0.13 -0.04 1.79 2.08 3c1cG1 LYS 1036 HG2 0.01 -0.06 0.03 -0.04 1.46 1.41 3c1cG1 LYS 1036 HG3 0.01 0.03 0.11 -0.04 1.46 1.57 3c1cG1 LYS 1036 HD2 -0.00 0.02 0.15 -0.04 1.69 1.82 3c1cG1 LYS 1036 HD3 0.00 -0.04 0.06 -0.04 1.68 1.66 3c1cG1 LYS 1036 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 3c1cG1 LYS 1036 HE3 -0.01 0.02 0.07 -0.04 2.99 3.03 3c1cG1 GLY 1037 H 0.07 0.38 -0.99 -0.55 8.43 7.34 3c1cG1 GLY 1037 HA2 -0.14 0.12 0.86 -0.51 4.01 4.35 3c1cG1 GLY 1037 HA3 -0.09 0.03 0.31 -0.51 4.01 3.75 3c1cG1 ASN 1038 H -0.09 0.32 -0.12 -0.55 8.53 8.09 3c1cG1 ASN 1038 HA -0.07 0.03 0.38 -0.75 4.76 4.35 3c1cG1 ASN 1038 HB2 -0.18 0.04 -0.30 -0.04 2.88 2.41 3c1cG1 ASN 1038 HB3 -0.11 -0.04 0.16 -0.04 2.79 2.76 3c1cG1 ASN 1038 HD21 -0.03 -0.04 -0.00 -0.04 7.03 6.92 3c1cG1 ASN 1038 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.62 3c1cG1 TYR 1039 H 0.05 0.10 -0.03 -0.55 8.29 7.86 3c1cG1 TYR 1039 HA 0.00 0.22 0.92 -0.75 4.56 4.96 3c1cG1 TYR 1039 HB2 0.00 -0.04 0.01 -0.04 3.06 3.00 3c1cG1 TYR 1039 HB3 -0.00 -0.08 0.02 -0.04 2.98 2.87 3c1cG1 TYR 1039 HD2 0.01 0.08 0.04 -0.04 7.15 7.24 3c1cG1 TYR 1039 HE2 0.01 0.00 0.01 -0.04 6.85 6.83 3c1cG1 ALA 1040 H 0.09 0.22 0.15 -0.55 8.40 8.32 3c1cG1 ALA 1040 HA 0.04 0.10 0.48 -0.75 4.34 4.21 3c1cG1 ALA 1040 HB3 0.05 0.03 -0.03 -0.04 1.41 1.42 3c1cG1 GLU 1041 H 0.02 0.09 0.13 -0.55 8.60 8.30 3c1cG1 GLU 1041 HA 0.02 0.10 0.46 -0.75 4.29 4.12 3c1cG1 GLU 1041 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 3c1cG1 GLU 1041 HB3 0.02 -0.09 0.16 -0.04 1.99 2.03 3c1cG1 GLU 1041 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 3c1cG1 GLU 1041 HG3 0.01 -0.02 -0.11 -0.04 2.34 2.19 3c1cG1 ARG 1042 H 0.02 -0.00 0.00 -0.55 8.46 7.93 3c1cG1 ARG 1042 HA 0.04 0.27 0.83 -0.75 4.34 4.72 3c1cG1 ARG 1042 HB2 0.02 -0.03 0.03 -0.04 1.90 1.88 3c1cG1 ARG 1042 HB3 0.03 -0.11 0.10 -0.04 1.80 1.78 3c1cG1 ARG 1042 HG2 0.03 0.03 -0.01 -0.04 1.67 1.67 3c1cG1 ARG 1042 HG3 0.02 0.09 -0.38 -0.04 1.67 1.36 3c1cG1 ARG 1042 HD2 0.01 0.03 -0.07 -0.04 3.22 3.16 3c1cG1 ARG 1042 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.12 3c1cG1 VAL 1043 H 0.05 0.16 0.02 -0.55 8.24 7.93 3c1cG1 VAL 1043 HA 0.01 0.06 0.61 -0.75 4.13 4.05 3c1cG1 VAL 1043 HB 0.15 -0.02 0.02 -0.04 2.12 2.22 3c1cG1 VAL 1043 HG13 -0.18 0.05 -0.13 -0.04 0.97 0.66 3c1cG1 VAL 1043 HG23 0.07 0.00 -0.33 -0.04 0.95 0.66 3c1cG1 GLY 1044 H -0.02 0.13 0.09 -0.55 8.43 8.08 3c1cG1 GLY 1044 HA2 0.01 0.08 0.38 -0.51 4.01 3.97 3c1cG1 GLY 1044 HA3 -0.02 -0.00 0.37 -0.51 4.01 3.85 3c1cG1 ALA 1045 H 0.02 0.15 0.22 -0.55 8.40 8.25 3c1cG1 ALA 1045 HA 0.05 0.21 0.61 -0.75 4.34 4.45 3c1cG1 ALA 1045 HB3 0.06 0.02 0.12 -0.04 1.41 1.58 3c1cG1 GLY 1046 H 0.00 0.04 -0.10 -0.55 8.43 7.83 3c1cG1 GLY 1046 HA2 0.03 0.17 0.58 -0.51 4.01 4.28 3c1cG1 GLY 1046 HA3 0.03 0.08 0.29 -0.51 4.01 3.90 3c1cG1 ALA 1047 H -0.05 0.14 -0.40 -0.55 8.40 7.55 3c1cG1 ALA 1047 HA -0.02 0.06 0.38 -0.75 4.34 4.00 3c1cG1 ALA 1047 HB3 -0.09 0.06 0.01 -0.04 1.41 1.34 3c1cG1 PRO 1048 HA -0.04 0.09 0.31 -0.51 4.44 4.29 3c1cG1 PRO 1048 HB2 0.02 0.05 -0.04 -0.04 2.28 2.27 3c1cG1 PRO 1048 HB3 -0.22 0.03 0.00 -0.04 2.02 1.79 3c1cG1 PRO 1048 HG2 -0.03 0.09 -0.01 -0.04 2.03 2.04 3c1cG1 PRO 1048 HG3 -0.35 0.06 0.05 -0.04 2.03 1.75 3c1cG1 PRO 1048 HD2 -0.13 -0.15 -0.49 -0.04 3.68 2.87 3c1cG1 PRO 1048 HD3 -0.38 0.24 0.04 -0.04 3.65 3.51 3c1cG1 VAL 1049 H 0.02 0.19 -0.62 -0.55 8.24 7.28 3c1cG1 VAL 1049 HA 0.05 0.01 0.42 -0.75 4.13 3.86 3c1cG1 VAL 1049 HB 0.05 0.13 0.19 -0.04 2.12 2.45 3c1cG1 VAL 1049 HG13 0.02 0.00 -0.08 -0.04 0.97 0.87 3c1cG1 VAL 1049 HG23 0.04 0.02 0.04 -0.04 0.95 1.00 3c1cG1 TYR 1050 H 0.15 0.75 0.09 -0.55 8.29 8.74 3c1cG1 TYR 1050 HA -0.01 0.03 0.37 -0.75 4.56 4.19 3c1cG1 TYR 1050 HB2 -0.02 0.08 0.14 -0.04 3.06 3.23 3c1cG1 TYR 1050 HB3 -0.02 0.02 0.13 -0.04 2.98 3.06 3c1cG1 TYR 1050 HD2 -0.02 -0.00 -0.21 -0.04 7.15 6.88 3c1cG1 TYR 1050 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 3c1cG1 LEU 1051 H 0.14 0.63 -0.18 -0.55 8.37 8.41 3c1cG1 LEU 1051 HA 0.15 0.02 0.37 -0.75 4.35 4.14 3c1cG1 LEU 1051 HB2 0.03 -0.01 0.03 -0.04 1.64 1.65 3c1cG1 LEU 1051 HB3 0.04 0.09 0.03 -0.04 1.64 1.75 3c1cG1 LEU 1051 HG 0.06 -0.02 -0.29 -0.04 1.64 1.35 3c1cG1 LEU 1051 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.91 3c1cG1 LEU 1051 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.74 3c1cG1 ALA 1052 H 0.08 0.44 -0.37 -0.55 8.40 7.99 3c1cG1 ALA 1052 HA 0.17 -0.03 0.37 -0.75 4.34 4.10 3c1cG1 ALA 1052 HB3 0.10 0.07 0.11 -0.04 1.41 1.65 3c1cG1 ALA 1053 H 0.01 0.73 -0.07 -0.55 8.40 8.53 3c1cG1 ALA 1053 HA -0.07 -0.05 0.35 -0.75 4.34 3.82 3c1cG1 ALA 1053 HB3 -0.15 0.08 0.12 -0.04 1.41 1.42 3c1cG1 VAL 1054 H 0.02 0.52 -0.12 -0.55 8.24 8.12 3c1cG1 VAL 1054 HA 0.07 0.02 0.57 -0.75 4.13 4.04 3c1cG1 VAL 1054 HB 0.08 -0.02 0.08 -0.04 2.12 2.21 3c1cG1 VAL 1054 HG13 0.15 0.18 0.10 -0.04 0.97 1.35 3c1cG1 VAL 1054 HG23 0.11 -0.01 -0.07 -0.04 0.95 0.94 3c1cG1 LEU 1055 H 0.06 0.58 -0.19 -0.55 8.37 8.26 3c1cG1 LEU 1055 HA 0.07 0.06 0.56 -0.75 4.35 4.29 3c1cG1 LEU 1055 HB2 0.29 0.10 0.23 -0.04 1.64 2.22 3c1cG1 LEU 1055 HB3 0.43 -0.06 -0.00 -0.04 1.64 1.97 3c1cG1 LEU 1055 HG 0.11 0.16 0.03 -0.04 1.64 1.89 3c1cG1 LEU 1055 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.93 3c1cG1 LEU 1055 HD23 0.09 -0.01 -0.00 -0.04 0.89 0.93 3c1cG1 GLU 1056 H -0.31 0.61 0.04 -0.55 8.60 8.40 3c1cG1 GLU 1056 HA -1.44 0.01 0.38 -0.75 4.29 2.48 3c1cG1 GLU 1056 HB2 -1.04 -0.05 0.13 -0.04 2.09 1.09 3c1cG1 GLU 1056 HB3 -0.35 0.19 0.16 -0.04 1.99 1.94 3c1cG1 GLU 1056 HG2 -0.31 0.03 -0.13 -0.04 2.34 1.89 3c1cG1 GLU 1056 HG3 -0.69 -0.02 0.05 -0.04 2.34 1.63 3c1cG1 TYR 1057 H -0.04 0.54 -0.15 -0.55 8.29 8.09 3c1cG1 TYR 1057 HA -0.13 -0.00 0.37 -0.75 4.56 4.05 3c1cG1 TYR 1057 HB2 -0.10 0.07 0.14 -0.04 3.06 3.12 3c1cG1 TYR 1057 HB3 -0.08 0.06 0.17 -0.04 2.98 3.10 3c1cG1 TYR 1057 HD2 -0.05 0.01 0.03 -0.04 7.15 7.10 3c1cG1 TYR 1057 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.76 3c1cG1 LEU 1058 H -0.11 0.50 -0.15 -0.55 8.37 8.06 3c1cG1 LEU 1058 HA -0.51 -0.02 0.46 -0.75 4.35 3.52 3c1cG1 LEU 1058 HB2 -0.06 0.16 0.16 -0.04 1.64 1.86 3c1cG1 LEU 1058 HB3 -0.10 -0.04 0.03 -0.04 1.64 1.49 3c1cG1 LEU 1058 HG -0.02 0.07 0.11 -0.04 1.64 1.76 3c1cG1 LEU 1058 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 3c1cG1 LEU 1058 HD23 -0.17 -0.02 0.02 -0.04 0.89 0.68 3c1cG1 THR 1059 H -0.14 0.44 -0.37 -0.55 8.28 7.67 3c1cG1 THR 1059 HA -0.02 -0.00 0.40 -0.75 4.39 4.01 3c1cG1 THR 1059 HB -0.14 0.15 0.23 -0.04 4.32 4.52 3c1cG1 THR 1059 HG23 0.15 -0.03 -0.10 -0.04 1.22 1.20 3c1cG1 ALA 1060 H -0.14 0.56 -0.04 -0.55 8.40 8.23 3c1cG1 ALA 1060 HA -0.04 0.01 0.47 -0.75 4.34 4.03 3c1cG1 ALA 1060 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 3c1cG1 GLU 1061 H -0.25 0.55 -0.07 -0.55 8.60 8.28 3c1cG1 GLU 1061 HA -0.10 -0.03 0.35 -0.75 4.29 3.76 3c1cG1 GLU 1061 HB2 -0.52 0.05 0.14 -0.04 2.09 1.73 3c1cG1 GLU 1061 HB3 -0.29 0.13 0.16 -0.04 1.99 1.95 3c1cG1 GLU 1061 HG2 -0.17 -0.03 0.01 -0.04 2.34 2.11 3c1cG1 GLU 1061 HG3 -0.10 -0.00 -0.13 -0.04 2.34 2.06 3c1cG1 ILE 1062 H -0.10 0.49 -0.25 -0.55 8.25 7.84 3c1cG1 ILE 1062 HA -0.04 0.04 0.49 -0.75 4.18 3.92 3c1cG1 ILE 1062 HB -0.03 0.11 0.15 -0.04 1.89 2.08 3c1cG1 ILE 1062 HG12 -0.03 -0.03 -0.01 -0.04 1.49 1.39 3c1cG1 ILE 1062 HG13 -0.06 0.06 0.04 -0.04 1.21 1.21 3c1cG1 ILE 1062 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.69 3c1cG1 ILE 1062 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 3c1cG1 LEU 1063 H -0.03 0.49 0.00 -0.55 8.37 8.29 3c1cG1 LEU 1063 HA 0.00 -0.05 0.31 -0.75 4.35 3.87 3c1cG1 LEU 1063 HB2 -0.01 0.11 0.22 -0.04 1.64 1.92 3c1cG1 LEU 1063 HB3 0.00 -0.06 0.00 -0.04 1.64 1.55 3c1cG1 LEU 1063 HG 0.01 0.07 0.13 -0.04 1.64 1.80 3c1cG1 LEU 1063 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 3c1cG1 LEU 1063 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.84 3c1cG1 GLU 1064 H -0.03 0.69 -0.31 -0.55 8.60 8.41 3c1cG1 GLU 1064 HA -0.01 0.00 0.43 -0.75 4.29 3.96 3c1cG1 GLU 1064 HB2 -0.02 -0.00 0.05 -0.04 2.09 2.08 3c1cG1 GLU 1064 HB3 -0.02 0.16 0.16 -0.04 1.99 2.24 3c1cG1 GLU 1064 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.27 3c1cG1 GLU 1064 HG3 -0.01 -0.00 -0.18 -0.04 2.34 2.10 3c1cG1 LEU 1065 H -0.02 0.44 0.04 -0.55 8.37 8.28 3c1cG1 LEU 1065 HA -0.01 -0.02 0.41 -0.75 4.35 3.98 3c1cG1 LEU 1065 HB2 -0.01 0.09 0.21 -0.04 1.64 1.88 3c1cG1 LEU 1065 HB3 -0.01 -0.01 0.11 -0.04 1.64 1.69 3c1cG1 LEU 1065 HG -0.02 0.26 0.24 -0.04 1.64 2.07 3c1cG1 LEU 1065 HD13 -0.01 -0.01 0.08 -0.04 0.93 0.95 3c1cG1 LEU 1065 HD23 -0.01 -0.03 0.04 -0.04 0.89 0.85 3c1cG1 ALA 1066 H -0.00 0.75 -0.12 -0.55 8.40 8.48 3c1cG1 ALA 1066 HA 0.03 0.08 0.27 -0.75 4.34 3.96 3c1cG1 ALA 1066 HB3 0.03 -0.02 -0.13 -0.04 1.41 1.25 3c1cG1 GLY 1067 H -0.01 0.54 -0.41 -0.55 8.43 8.00 3c1cG1 GLY 1067 HA2 -0.04 -0.05 0.43 -0.51 4.01 3.84 3c1cG1 GLY 1067 HA3 -0.02 0.08 0.35 -0.51 4.01 3.90 3c1cG1 ASN 1068 H -0.02 0.60 -0.08 -0.55 8.53 8.47 3c1cG1 ASN 1068 HA -0.03 -0.05 0.39 -0.75 4.76 4.30 3c1cG1 ASN 1068 HB2 -0.02 0.26 0.29 -0.04 2.88 3.36 3c1cG1 ASN 1068 HB3 -0.02 -0.08 0.06 -0.04 2.79 2.71 3c1cG1 ASN 1068 HD21 -0.01 -0.06 -0.06 -0.04 7.03 6.85 3c1cG1 ASN 1068 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.73 3c1cG1 ALA 1069 H -0.03 0.74 0.01 -0.55 8.40 8.57 3c1cG1 ALA 1069 HA -0.03 -0.03 0.19 -0.75 4.34 3.72 3c1cG1 ALA 1069 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 3c1cG1 ALA 1070 H -0.20 0.43 -0.61 -0.55 8.40 7.47 3c1cG1 ALA 1070 HA -0.77 -0.09 0.38 -0.75 4.34 3.11 3c1cG1 ALA 1070 HB3 -0.24 0.01 -0.06 -0.04 1.41 1.08 3c1cG1 ARG 1071 H -0.10 0.55 0.18 -0.55 8.46 8.53 3c1cG1 ARG 1071 HA -0.05 -0.00 0.47 -0.75 4.34 4.00 3c1cG1 ARG 1071 HB2 -0.04 -0.01 0.19 -0.04 1.90 2.00 3c1cG1 ARG 1071 HB3 -0.04 0.04 0.30 -0.04 1.80 2.06 3c1cG1 ARG 1071 HG2 -0.02 -0.01 -0.19 -0.04 1.67 1.40 3c1cG1 ARG 1071 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.60 3c1cG1 ARG 1071 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.17 3c1cG1 ARG 1071 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 3c1cG1 ASP 1072 H -0.05 0.44 -0.11 -0.55 8.40 8.14 3c1cG1 ASP 1072 HA -0.02 -0.02 0.31 -0.75 4.63 4.15 3c1cG1 ASP 1072 HB2 -0.02 0.05 -0.09 -0.04 2.71 2.61 3c1cG1 ASP 1072 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.78 3c1cG1 ASN 1073 H -0.05 0.40 -0.98 -0.55 8.53 7.35 3c1cG1 ASN 1073 HA 0.01 0.05 0.76 -0.75 4.76 4.83 3c1cG1 ASN 1073 HB2 0.00 0.13 -0.03 -0.04 2.88 2.94 3c1cG1 ASN 1073 HB3 -0.06 0.09 0.11 -0.04 2.79 2.89 3c1cG1 ASN 1073 HD21 0.05 -0.09 0.09 -0.04 7.03 7.03 3c1cG1 ASN 1073 HD22 0.03 0.06 0.25 -0.04 7.74 8.03 3c1cG1 LYS 1074 H -0.03 0.97 0.49 -0.55 8.42 9.30 3c1cG1 LYS 1074 HA -0.02 0.00 0.44 -0.75 4.32 3.99 3c1cG1 LYS 1074 HB2 -0.00 -0.05 -0.29 -0.04 1.87 1.48 3c1cG1 LYS 1074 HB3 0.00 0.10 0.34 -0.04 1.79 2.19 3c1cG1 LYS 1074 HG2 0.00 -0.05 0.08 -0.04 1.46 1.45 3c1cG1 LYS 1074 HG3 -0.00 -0.04 0.17 -0.04 1.46 1.55 3c1cG1 LYS 1074 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.62 3c1cG1 LYS 1074 HD3 -0.01 0.05 0.06 -0.04 1.68 1.75 3c1cG1 LYS 1074 HE2 -0.00 0.05 -0.07 -0.04 2.99 2.92 3c1cG1 LYS 1074 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3c1cG1 LYS 1075 H -0.05 0.66 0.07 -0.55 8.42 8.55 3c1cG1 LYS 1075 HA 0.00 0.12 0.88 -0.75 4.32 4.57 3c1cG1 LYS 1075 HB2 -0.04 0.07 0.02 -0.04 1.87 1.89 3c1cG1 LYS 1075 HB3 0.04 -0.15 0.06 -0.04 1.79 1.70 3c1cG1 LYS 1075 HG2 0.04 -0.01 -0.03 -0.04 1.46 1.42 3c1cG1 LYS 1075 HG3 0.04 0.19 -0.33 -0.04 1.46 1.32 3c1cG1 LYS 1075 HD2 0.24 -0.01 -0.02 -0.04 1.69 1.87 3c1cG1 LYS 1075 HD3 0.13 -0.05 0.01 -0.04 1.68 1.73 3c1cG1 LYS 1075 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.97 3c1cG1 LYS 1075 HE3 0.06 0.10 -0.01 -0.04 2.99 3.10 3c1cG1 THR 1076 H 0.00 0.13 0.12 -0.55 8.28 7.98 3c1cG1 THR 1076 HA -0.03 0.27 0.90 -0.75 4.39 4.78 3c1cG1 THR 1076 HB -0.01 -0.01 0.14 -0.04 4.32 4.41 3c1cG1 THR 1076 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 3c1cG1 ARG 1077 H 0.02 0.12 -0.10 -0.55 8.46 7.95 3c1cG1 ARG 1077 HA 0.03 0.17 0.90 -0.75 4.34 4.68 3c1cG1 ARG 1077 HB2 0.03 0.02 -0.05 -0.04 1.90 1.85 3c1cG1 ARG 1077 HB3 0.05 -0.04 0.09 -0.04 1.80 1.85 3c1cG1 ARG 1077 HG2 0.06 -0.00 -0.39 -0.04 1.67 1.30 3c1cG1 ARG 1077 HG3 0.04 0.04 -0.09 -0.04 1.67 1.62 3c1cG1 ARG 1077 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 3c1cG1 ARG 1077 HD3 0.02 0.01 -0.06 -0.04 3.22 3.14 3c1cG1 ILE 1078 H 0.05 0.16 0.06 -0.55 8.25 7.96 3c1cG1 ILE 1078 HA 0.34 0.08 0.46 -0.75 4.18 4.30 3c1cG1 ILE 1078 HB 0.06 -0.03 0.08 -0.04 1.89 1.96 3c1cG1 ILE 1078 HG12 0.01 0.13 -0.14 -0.04 1.49 1.44 3c1cG1 ILE 1078 HG13 0.02 -0.02 -0.05 -0.04 1.21 1.12 3c1cG1 ILE 1078 HG23 0.11 -0.01 -0.27 -0.04 0.93 0.72 3c1cG1 ILE 1078 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 3c1cG1 ILE 1079 H 0.33 0.11 0.20 -0.55 8.25 8.35 3c1cG1 ILE 1079 HA -0.01 0.24 0.82 -0.75 4.18 4.48 3c1cG1 ILE 1079 HB -0.10 0.04 0.16 -0.04 1.89 1.96 3c1cG1 ILE 1079 HG12 -0.99 0.03 0.08 -0.04 1.49 0.58 3c1cG1 ILE 1079 HG13 -0.46 -0.25 -0.15 -0.04 1.21 0.31 3c1cG1 ILE 1079 HG23 0.02 0.07 -0.15 -0.04 0.93 0.82 3c1cG1 ILE 1079 HD13 -0.18 0.03 0.02 -0.04 0.88 0.70 3c1cG1 PRO 1080 HA -0.02 0.00 0.38 -0.51 4.44 4.29 3c1cG1 PRO 1080 HB2 -0.05 0.56 0.23 -0.04 2.28 2.98 3c1cG1 PRO 1080 HB3 -0.03 0.13 -0.00 -0.04 2.02 2.07 3c1cG1 PRO 1080 HG2 -0.03 0.02 0.07 -0.04 2.03 2.06 3c1cG1 PRO 1080 HG3 -0.02 -0.01 0.06 -0.04 2.03 2.02 3c1cG1 PRO 1080 HD2 -0.07 0.10 0.23 -0.04 3.68 3.90 3c1cG1 PRO 1080 HD3 -0.04 0.11 0.22 -0.04 3.65 3.91 3c1cG1 ARG 1081 H -0.16 0.16 -0.08 -0.55 8.46 7.83 3c1cG1 ARG 1081 HA -0.06 0.15 0.41 -0.75 4.34 4.08 3c1cG1 ARG 1081 HB2 -0.19 -0.01 0.10 -0.04 1.90 1.76 3c1cG1 ARG 1081 HB3 -0.32 -0.01 0.02 -0.04 1.80 1.45 3c1cG1 ARG 1081 HG2 -0.05 0.02 -0.06 -0.04 1.67 1.54 3c1cG1 ARG 1081 HG3 -0.06 -0.00 -0.03 -0.04 1.67 1.54 3c1cG1 ARG 1081 HD2 0.01 0.02 -0.09 -0.04 3.22 3.13 3c1cG1 ARG 1081 HD3 -0.01 -0.08 -0.20 -0.04 3.22 2.88 3c1cG1 HIS 1082 H -0.52 0.08 -0.25 -0.55 8.41 7.18 3c1cG1 HIS 1082 HA -0.00 0.05 0.28 -0.75 4.63 4.20 3c1cG1 HIS 1082 HB2 -0.00 0.09 0.07 -0.04 3.26 3.39 3c1cG1 HIS 1082 HB3 -0.00 0.11 -0.00 -0.04 3.20 3.26 3c1cG1 HIS 1082 HD2 -0.00 0.04 -0.16 -0.04 6.97 6.81 3c1cG1 HIS 1082 HE1 0.00 0.18 0.07 -0.04 7.75 7.96 3c1cG1 LEU 1083 H 0.04 0.36 -0.23 -0.55 8.37 7.99 3c1cG1 LEU 1083 HA 0.04 -0.03 0.39 -0.75 4.35 3.99 3c1cG1 LEU 1083 HB2 0.01 0.15 0.12 -0.04 1.64 1.88 3c1cG1 LEU 1083 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.54 3c1cG1 LEU 1083 HG 0.04 0.06 -0.10 -0.04 1.64 1.60 3c1cG1 LEU 1083 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 3c1cG1 LEU 1083 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.75 3c1cG1 GLN 1084 H 0.00 0.68 -0.05 -0.55 8.47 8.55 3c1cG1 GLN 1084 HA 0.00 -0.02 0.45 -0.75 4.36 4.04 3c1cG1 GLN 1084 HB2 -0.01 -0.10 0.04 -0.04 2.15 2.05 3c1cG1 GLN 1084 HB3 -0.01 0.20 0.22 -0.04 2.02 2.39 3c1cG1 GLN 1084 HG2 -0.00 0.32 -0.31 -0.04 2.40 2.37 3c1cG1 GLN 1084 HG3 0.00 -0.09 -0.44 -0.04 2.39 1.82 3c1cG1 GLN 1084 HE21 -0.00 -0.07 0.02 -0.04 6.97 6.88 3c1cG1 GLN 1084 HE22 -0.00 0.23 -0.00 -0.04 7.69 7.87 3c1cG1 LEU 1085 H 0.02 0.81 0.04 -0.55 8.37 8.69 3c1cG1 LEU 1085 HA 0.02 -0.01 0.33 -0.75 4.35 3.94 3c1cG1 LEU 1085 HB2 0.07 0.11 0.06 -0.04 1.64 1.83 3c1cG1 LEU 1085 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.58 3c1cG1 LEU 1085 HG 0.03 0.10 -0.06 -0.04 1.64 1.67 3c1cG1 LEU 1085 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.86 3c1cG1 LEU 1085 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 3c1cG1 ALA 1086 H 0.03 0.33 -0.60 -0.55 8.40 7.61 3c1cG1 ALA 1086 HA 0.01 0.07 0.56 -0.75 4.34 4.22 3c1cG1 ALA 1086 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 3c1cG1 VAL 1087 H 0.01 0.42 -0.11 -0.55 8.24 8.00 3c1cG1 VAL 1087 HA -0.00 0.05 0.74 -0.75 4.13 4.16 3c1cG1 VAL 1087 HB 0.00 0.10 0.16 -0.04 2.12 2.34 3c1cG1 VAL 1087 HG13 -0.00 -0.02 -0.33 -0.04 0.97 0.58 3c1cG1 VAL 1087 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.84 3c1cG1 ARG 1088 H 0.00 0.68 0.09 -0.55 8.46 8.68 3c1cG1 ARG 1088 HA 0.00 0.08 0.37 -0.75 4.34 4.04 3c1cG1 ARG 1088 HB2 0.00 0.01 -0.05 -0.04 1.90 1.82 3c1cG1 ARG 1088 HB3 0.00 -0.04 0.09 -0.04 1.80 1.80 3c1cG1 ARG 1088 HG2 0.00 -0.00 0.18 -0.04 1.67 1.81 3c1cG1 ARG 1088 HG3 0.00 -0.02 -0.05 -0.04 1.67 1.56 3c1cG1 ARG 1088 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 3c1cG1 ARG 1088 HD3 0.00 -0.04 0.01 -0.04 3.22 3.16 3c1cG1 ASN 1089 H 0.00 0.12 -0.69 -0.55 8.53 7.42 3c1cG1 ASN 1089 HA 0.00 0.16 0.79 -0.75 4.76 4.96 3c1cG1 ASN 1089 HB2 0.01 0.33 0.09 -0.04 2.88 3.27 3c1cG1 ASN 1089 HB3 0.00 -0.09 0.01 -0.04 2.79 2.67 3c1cG1 ASN 1089 HD21 0.01 -0.08 0.02 -0.04 7.03 6.94 3c1cG1 ASN 1089 HD22 0.01 0.29 0.09 -0.04 7.74 8.09 3c1cG1 ASP 1090 H 0.00 0.26 -0.35 -0.55 8.40 7.77 3c1cG1 ASP 1090 HA 0.00 0.09 0.77 -0.75 4.63 4.74 3c1cG1 ASP 1090 HB2 -0.00 0.12 0.11 -0.04 2.71 2.89 3c1cG1 ASP 1090 HB3 -0.00 0.10 0.23 -0.04 2.70 2.98 3c1cG1 GLU 1091 H 0.00 0.18 0.14 -0.55 8.60 8.37 3c1cG1 GLU 1091 HA 0.00 0.15 0.28 -0.75 4.29 3.96 3c1cG1 GLU 1091 HB2 0.00 0.07 0.13 -0.04 2.09 2.25 3c1cG1 GLU 1091 HB3 0.00 -0.08 0.14 -0.04 1.99 2.02 3c1cG1 GLU 1091 HG2 0.00 -0.01 -0.19 -0.04 2.34 2.10 3c1cG1 GLU 1091 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 3c1cG1 GLU 1092 H 0.00 0.06 -0.09 -0.55 8.60 8.02 3c1cG1 GLU 1092 HA 0.01 0.13 0.47 -0.75 4.29 4.14 3c1cG1 GLU 1092 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 3c1cG1 GLU 1092 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 3c1cG1 GLU 1092 HG2 0.01 0.04 -0.00 -0.04 2.34 2.34 3c1cG1 GLU 1092 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 3c1cG1 LEU 1093 H -0.00 0.09 -0.07 -0.55 8.37 7.84 3c1cG1 LEU 1093 HA -0.01 0.03 0.38 -0.75 4.35 4.00 3c1cG1 LEU 1093 HB2 -0.01 0.08 0.18 -0.04 1.64 1.85 3c1cG1 LEU 1093 HB3 -0.01 0.03 0.00 -0.04 1.64 1.62 3c1cG1 LEU 1093 HG -0.03 -0.08 0.04 -0.04 1.64 1.52 3c1cG1 LEU 1093 HD13 -0.03 0.03 -0.04 -0.04 0.93 0.84 3c1cG1 LEU 1093 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 3c1cG1 ASN 1094 H -0.00 0.52 -0.25 -0.55 8.53 8.25 3c1cG1 ASN 1094 HA 0.00 -0.01 0.20 -0.75 4.76 4.20 3c1cG1 ASN 1094 HB2 0.00 0.33 0.10 -0.04 2.88 3.27 3c1cG1 ASN 1094 HB3 0.00 0.04 0.00 -0.04 2.79 2.79 3c1cG1 ASN 1094 HD21 0.00 -0.05 -0.06 -0.04 7.03 6.89 3c1cG1 ASN 1094 HD22 0.00 0.00 -0.14 -0.04 7.74 7.56 3c1cG1 LYS 1095 H 0.00 0.34 -0.33 -0.55 8.42 7.88 3c1cG1 LYS 1095 HA 0.00 0.05 0.56 -0.75 4.32 4.18 3c1cG1 LYS 1095 HB2 0.00 0.06 0.15 -0.04 1.87 2.04 3c1cG1 LYS 1095 HB3 0.01 0.13 0.17 -0.04 1.79 2.06 3c1cG1 LYS 1095 HG2 0.01 -0.01 -0.10 -0.04 1.46 1.31 3c1cG1 LYS 1095 HG3 0.00 -0.03 0.10 -0.04 1.46 1.49 3c1cG1 LYS 1095 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 3c1cG1 LYS 1095 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3c1cG1 LYS 1095 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 3c1cG1 LYS 1095 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 3c1cG1 LEU 1096 H 0.00 0.42 -0.19 -0.55 8.37 8.06 3c1cG1 LEU 1096 HA 0.01 0.05 0.52 -0.75 4.35 4.17 3c1cG1 LEU 1096 HB2 0.01 -0.05 0.09 -0.04 1.64 1.64 3c1cG1 LEU 1096 HB3 -0.00 0.12 0.14 -0.04 1.64 1.86 3c1cG1 LEU 1096 HG 0.00 0.01 0.00 -0.04 1.64 1.62 3c1cG1 LEU 1096 HD13 0.01 -0.01 0.07 -0.04 0.93 0.96 3c1cG1 LEU 1096 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 3c1cG1 LEU 1097 H 0.00 0.27 -0.64 -0.55 8.37 7.45 3c1cG1 LEU 1097 HA 0.00 0.12 0.78 -0.75 4.35 4.50 3c1cG1 LEU 1097 HB2 0.00 0.08 -0.03 -0.04 1.64 1.64 3c1cG1 LEU 1097 HB3 0.00 -0.08 0.11 -0.04 1.64 1.63 3c1cG1 LEU 1097 HG -0.00 0.03 -0.42 -0.04 1.64 1.20 3c1cG1 LEU 1097 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.76 3c1cG1 LEU 1097 HD23 0.00 0.10 -0.03 -0.04 0.89 0.92 3c1cG1 GLY 1098 H 0.00 0.23 -0.18 -0.55 8.43 7.93 3c1cG1 GLY 1098 HA2 0.00 0.10 0.45 -0.51 4.01 4.05 3c1cG1 GLY 1098 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 3c1cG1 ARG 1099 H 0.00 0.04 -0.53 -0.55 8.46 7.43 3c1cG1 ARG 1099 HA 0.00 0.22 0.86 -0.75 4.34 4.66 3c1cG1 ARG 1099 HB2 0.01 0.00 -0.02 -0.04 1.90 1.84 3c1cG1 ARG 1099 HB3 0.00 -0.02 0.13 -0.04 1.80 1.88 3c1cG1 ARG 1099 HG2 0.00 -0.01 -0.10 -0.04 1.67 1.52 3c1cG1 ARG 1099 HG3 0.01 -0.02 -0.03 -0.04 1.67 1.58 3c1cG1 ARG 1099 HD2 0.00 0.06 -0.07 -0.04 3.22 3.17 3c1cG1 ARG 1099 HD3 0.00 -0.01 -0.55 -0.04 3.22 2.62 3c1cG1 VAL 1100 H 0.00 0.72 -0.24 -0.55 8.24 8.18 3c1cG1 VAL 1100 HA 0.00 0.17 1.06 -0.75 4.13 4.61 3c1cG1 VAL 1100 HB 0.00 0.08 0.06 -0.04 2.12 2.23 3c1cG1 VAL 1100 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.75 3c1cG1 VAL 1100 HG23 0.01 -0.03 -0.12 -0.04 0.95 0.76 3c1cG1 THR 1101 H 0.00 0.18 0.13 -0.55 8.28 8.04 3c1cG1 THR 1101 HA -0.00 0.22 0.92 -0.75 4.39 4.78 3c1cG1 THR 1101 HB 0.00 -0.03 0.08 -0.04 4.32 4.32 3c1cG1 THR 1101 HG23 -0.00 -0.02 -0.24 -0.04 1.22 0.92 3c1cG1 ILE 1102 H -0.00 0.24 0.06 -0.55 8.25 7.99 3c1cG1 ILE 1102 HA -0.00 0.10 0.74 -0.75 4.18 4.27 3c1cG1 ILE 1102 HB -0.00 -0.00 0.07 -0.04 1.89 1.92 3c1cG1 ILE 1102 HG12 -0.00 0.00 -0.09 -0.04 1.49 1.36 3c1cG1 ILE 1102 HG13 -0.00 -0.01 -0.25 -0.04 1.21 0.91 3c1cG1 ILE 1102 HG23 -0.01 0.01 -0.28 -0.04 0.93 0.61 3c1cG1 ILE 1102 HD13 0.00 -0.00 -0.17 -0.04 0.88 0.67 3c1cG1 ALA 1103 H -0.00 0.15 0.10 -0.55 8.40 8.10 3c1cG1 ALA 1103 HA -0.01 0.00 0.33 -0.75 4.34 3.92 3c1cG1 ALA 1103 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 3c1cG1 GLN 1104 H -0.01 0.09 0.17 -0.55 8.47 8.18 3c1cG1 GLN 1104 HA -0.02 -0.02 0.37 -0.75 4.36 3.94 3c1cG1 GLN 1104 HB2 -0.02 0.13 -0.23 -0.04 2.15 1.99 3c1cG1 GLN 1104 HB3 -0.03 -0.03 0.22 -0.04 2.02 2.14 3c1cG1 GLN 1104 HG2 -0.01 -0.05 -0.03 -0.04 2.40 2.26 3c1cG1 GLN 1104 HG3 -0.02 0.03 -0.01 -0.04 2.39 2.35 3c1cG1 GLN 1104 HE21 -0.01 0.02 0.03 -0.04 6.97 6.98 3c1cG1 GLN 1104 HE22 -0.01 -0.02 0.05 -0.04 7.69 7.67 3c1cG1 GLY 1105 H -0.02 0.02 -0.01 -0.55 8.43 7.88 3c1cG1 GLY 1105 HA2 -0.04 0.08 0.76 -0.51 4.01 4.31 3c1cG1 GLY 1105 HA3 -0.02 0.09 0.11 -0.51 4.01 3.69 3c1cG1 GLY 1106 H -0.01 -0.13 0.10 -0.55 8.43 7.84 3c1cG1 GLY 1106 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.80 3c1cG1 GLY 1106 HA3 -0.01 0.07 0.38 -0.51 4.01 3.94 3c1cG1 VAL 1107 H -0.00 0.16 0.18 -0.55 8.24 8.03 3c1cG1 VAL 1107 HA -0.00 0.19 0.79 -0.75 4.13 4.35 3c1cG1 VAL 1107 HB -0.00 -0.00 0.12 -0.04 2.12 2.20 3c1cG1 VAL 1107 HG13 -0.00 -0.02 -0.21 -0.04 0.97 0.70 3c1cG1 VAL 1107 HG23 -0.00 0.03 -0.20 -0.04 0.95 0.74 3c1cG1 LEU 1108 H 0.00 0.11 0.10 -0.55 8.37 8.03 3c1cG1 LEU 1108 HA 0.01 0.14 0.53 -0.75 4.35 4.28 3c1cG1 LEU 1108 HB2 0.00 -0.06 -0.04 -0.04 1.64 1.50 3c1cG1 LEU 1108 HB3 0.00 0.09 -0.03 -0.04 1.64 1.66 3c1cG1 LEU 1108 HG 0.00 -0.05 -0.02 -0.04 1.64 1.53 3c1cG1 LEU 1108 HD13 0.00 0.04 -0.14 -0.04 0.93 0.80 3c1cG1 LEU 1108 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 3c1cG1 PRO 1109 HA 0.00 0.02 0.43 -0.51 4.44 4.38 3c1cG1 PRO 1109 HB2 0.00 0.00 0.15 -0.04 2.28 2.40 3c1cG1 PRO 1109 HB3 0.00 0.01 0.07 -0.04 2.02 2.07 3c1cG1 PRO 1109 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 3c1cG1 PRO 1109 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 3c1cG1 PRO 1109 HD2 0.01 0.09 0.19 -0.04 3.68 3.92 3c1cG1 PRO 1109 HD3 0.01 0.14 0.26 -0.04 3.65 4.02 3c1cG1 ASN 1110 H 0.00 0.23 0.21 -0.55 8.53 8.43 3c1cG1 ASN 1110 HA 0.00 0.09 0.64 -0.75 4.76 4.74 3c1cG1 ASN 1110 HB2 0.00 0.08 -0.39 -0.04 2.88 2.54 3c1cG1 ASN 1110 HB3 0.00 -0.00 -0.02 -0.04 2.79 2.73 3c1cG1 ASN 1110 HD21 0.00 -0.04 -0.11 -0.04 7.03 6.83 3c1cG1 ASN 1110 HD22 0.00 0.01 -0.10 -0.04 7.74 7.61 3c1cG1 ILE 1111 H 0.00 0.24 0.06 -0.55 8.25 8.00 3c1cG1 ILE 1111 HA 0.00 0.14 0.89 -0.75 4.18 4.46 3c1cG1 ILE 1111 HB 0.00 -0.00 0.01 -0.04 1.89 1.86 3c1cG1 ILE 1111 HG12 0.00 0.09 -0.13 -0.04 1.49 1.41 3c1cG1 ILE 1111 HG13 0.00 -0.13 -0.52 -0.04 1.21 0.52 3c1cG1 ILE 1111 HG23 0.00 0.04 -0.21 -0.04 0.93 0.72 3c1cG1 ILE 1111 HD13 0.00 0.01 -0.09 -0.04 0.88 0.76 3c1cG1 GLN 1112 H 0.00 0.16 0.08 -0.55 8.47 8.16 3c1cG1 GLN 1112 HA 0.00 0.02 0.37 -0.75 4.36 4.00 3c1cG1 GLN 1112 HB2 0.00 0.00 0.10 -0.04 2.15 2.21 3c1cG1 GLN 1112 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 3c1cG1 GLN 1112 HG2 0.00 0.03 0.10 -0.04 2.40 2.49 3c1cG1 GLN 1112 HG3 0.00 0.04 0.04 -0.04 2.39 2.43 3c1cG1 GLN 1112 HE21 0.00 0.06 -0.11 -0.04 6.97 6.88 3c1cG1 GLN 1112 HE22 0.00 -0.03 -0.12 -0.04 7.69 7.50 3c1cG1 SER 1113 H 0.00 0.13 0.20 -0.55 8.46 8.24 3c1cG1 SER 1113 HA 0.00 0.14 0.37 -0.75 4.49 4.24 3c1cG1 SER 1113 HB2 0.00 0.05 0.07 -0.04 3.95 4.04 3c1cG1 SER 1113 HB3 0.00 0.03 0.18 -0.04 3.93 4.10 3c1cG1 VAL 1114 H 0.00 0.04 -0.12 -0.55 8.24 7.61 3c1cG1 VAL 1114 HA 0.00 0.08 0.32 -0.75 4.13 3.78 3c1cG1 VAL 1114 HB 0.00 -0.04 0.09 -0.04 2.12 2.13 3c1cG1 VAL 1114 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 3c1cG1 VAL 1114 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 3c1cG1 LEU 1115 H 0.00 0.36 -0.50 -0.55 8.37 7.68 3c1cG1 LEU 1115 HA 0.00 0.08 0.55 -0.75 4.35 4.23 3c1cG1 LEU 1115 HB2 0.00 0.15 0.02 -0.04 1.64 1.77 3c1cG1 LEU 1115 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 3c1cG1 LEU 1115 HG 0.00 -0.09 -0.05 -0.04 1.64 1.46 3c1cG1 LEU 1115 HD13 0.00 -0.02 0.02 -0.04 0.93 0.88 3c1cG1 LEU 1115 HD23 0.00 0.01 -0.02 -0.04 0.89 0.85 3c1cG1 LEU 1116 H 0.00 0.58 -0.27 -0.55 8.37 8.14 3c1cG1 LEU 1116 HA 0.00 0.05 0.50 -0.75 4.35 4.14 3c1cG1 LEU 1116 HB2 0.00 0.07 0.07 -0.04 1.64 1.74 3c1cG1 LEU 1116 HB3 0.00 -0.00 -0.03 -0.04 1.64 1.57 3c1cG1 LEU 1116 HG 0.00 0.05 -0.01 -0.04 1.64 1.64 3c1cG1 LEU 1116 HD13 0.00 -0.03 0.01 -0.04 0.93 0.87 3c1cG1 LEU 1116 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 3c1cG1 PRO 1117 HA 0.00 -0.00 0.41 -0.51 4.44 4.34 3c1cG1 PRO 1117 HB2 0.00 0.05 -0.03 -0.04 2.28 2.26 3c1cG1 PRO 1117 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 3c1cG1 PRO 1117 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 3c1cG1 PRO 1117 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 3c1cG1 PRO 1117 HD2 0.00 0.04 0.17 -0.04 3.68 3.85 3c1cG1 PRO 1117 HD3 0.00 0.14 0.20 -0.04 3.65 3.95 3c1cG1 LYS 1118 H 0.00 0.10 0.19 -0.55 8.42 8.16 3c1cG1 LYS 1118 HA 0.00 0.03 0.38 -0.75 4.32 3.97 3c1cG1 LYS 1118 HB2 0.00 -0.04 0.11 -0.04 1.87 1.90 3c1cG1 LYS 1118 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 3c1cG1 LYS 1118 HG2 0.00 0.02 0.16 -0.04 1.46 1.59 3c1cG1 LYS 1118 HG3 0.00 -0.04 0.07 -0.04 1.46 1.45 3c1cG1 LYS 1118 HD2 0.00 -0.07 0.04 -0.04 1.69 1.62 3c1cG1 LYS 1118 HD3 0.00 0.14 0.03 -0.04 1.68 1.80 3c1cG1 LYS 1118 HE2 0.00 0.14 0.07 -0.04 2.99 3.16 3c1cG1 LYS 1118 HE3 0.00 -0.09 0.04 -0.04 2.99 2.90 3c1cG1 LYS 1119 H 0.00 0.13 0.11 -0.55 8.42 8.10 3c1cG1 LYS 1119 HA 0.00 0.19 0.42 -0.75 4.32 4.18 3c1cG1 LYS 1119 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 3c1cG1 LYS 1119 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 3c1cG1 LYS 1119 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 3c1cG1 LYS 1119 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 3c1cG1 LYS 1119 HD2 0.00 0.32 0.04 -0.04 1.69 2.01 3c1cG1 LYS 1119 HD3 0.00 -0.09 0.03 -0.04 1.68 1.58 3c1cG1 LYS 1119 HE2 0.00 -0.08 -0.01 -0.04 2.99 2.86 3c1cG1 LYS 1119 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90