============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 1 1.000 71.479 42.706 17.210 -99.200 -91.000 PHE 7 1.000 51.857 51.108 21.483 -99.200 -91.000 PHE 9 1.000 57.352 48.942 12.013 -99.200 -91.000 PHE 29 1.000 39.865 39.061 -12.102 -99.200 -91.000 TYR 58 0.840 35.707 45.617 -2.557 -99.200 -91.000 TRP 73 1.040 53.377 60.080 -5.095 -99.200 -91.000 TRP6 73 1.020 53.732 58.572 -6.869 -99.200 -91.000 PHE 85 1.000 39.496 56.122 -3.612 -99.200 -91.000 PHE 97 1.000 37.769 54.443 -8.004 -99.200 -91.000 TRP 102 1.040 38.753 58.900 -9.268 -99.200 -91.000 TRP6 102 1.020 40.856 57.983 -8.703 -99.200 -91.000 TYR 111 0.840 46.238 55.904 -14.179 -99.200 -91.000 PHE 119 1.000 54.978 57.676 -11.867 -99.200 -91.000 HIS 132 0.900 51.066 45.664 4.850 -99.200 -91.000 PHE 136 1.000 59.489 45.134 -6.078 -99.200 -91.000 HIS 144 0.900 53.552 65.000 -13.224 -99.200 -91.000 TYR 153 0.840 48.288 60.248 8.171 -99.200 -91.000 HIS 154 0.900 55.271 64.482 11.356 -99.200 -91.000 TYR 158 0.840 44.886 63.258 5.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k87A1 PHE 1014 HA 0.00 -0.07 0.18 -0.75 4.62 3.98 3k87A1 PHE 1014 HB2 0.00 -0.03 -0.07 -0.04 3.15 3.02 3k87A1 PHE 1014 HB3 0.00 0.03 -0.15 -0.04 3.06 2.90 3k87A1 PHE 1014 HD2 0.00 -0.01 0.01 -0.04 7.28 7.24 3k87A1 PHE 1014 HE2 0.00 0.00 -0.00 -0.04 7.38 7.34 3k87A1 PHE 1014 HZ 0.01 0.00 -0.00 -0.04 7.32 7.28 3k87A1 GLU 1015 H 0.17 0.12 0.08 -0.55 8.60 8.42 3k87A1 GLU 1015 HA 0.06 0.13 0.81 -0.75 4.29 4.54 3k87A1 THR 1016 H 0.03 0.11 0.12 -0.55 8.28 7.99 3k87A1 THR 1016 HA 0.01 0.06 0.47 -0.75 4.39 4.17 3k87A1 THR 1016 HB -0.06 0.02 0.06 -0.04 4.32 4.30 3k87A1 THR 1016 HG23 -0.02 0.01 0.01 -0.04 1.22 1.18 3k87A1 VAL 1017 H 0.00 0.08 0.12 -0.55 8.24 7.89 3k87A1 VAL 1017 HA 0.04 0.08 0.44 -0.75 4.13 3.93 3k87A1 VAL 1017 HB 0.07 -0.04 0.04 -0.04 2.12 2.15 3k87A1 VAL 1017 HG13 0.04 0.02 0.04 -0.04 0.97 1.03 3k87A1 VAL 1017 HG23 0.07 0.00 -0.09 -0.04 0.95 0.89 3k87A1 ALA 1018 H 0.07 0.10 0.14 -0.55 8.40 8.17 3k87A1 ALA 1018 HA 0.05 0.16 0.64 -0.75 4.34 4.45 3k87A1 ALA 1018 HB3 0.11 0.00 0.13 -0.04 1.41 1.61 3k87A1 SER 1019 H 0.06 0.23 0.17 -0.55 8.46 8.37 3k87A1 SER 1019 HA 0.10 0.11 0.42 -0.75 4.49 4.37 3k87A1 SER 1019 HB2 0.09 -0.01 0.15 -0.04 3.95 4.14 3k87A1 SER 1019 HB3 0.10 0.04 0.06 -0.04 3.93 4.09 3k87A1 PHE 1020 H 0.24 0.10 -0.25 -0.55 8.34 7.88 3k87A1 PHE 1020 HA 0.05 0.11 0.25 -0.75 4.62 4.28 3k87A1 PHE 1020 HB2 0.03 0.05 0.06 -0.04 3.15 3.25 3k87A1 PHE 1020 HB3 0.03 -0.03 0.05 -0.04 3.06 3.07 3k87A1 PHE 1020 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.14 3k87A1 PHE 1020 HE2 0.01 0.03 -0.04 -0.04 7.38 7.34 3k87A1 PHE 1020 HZ 0.00 0.04 -0.02 -0.04 7.32 7.30 3k87A1 ASP 1021 H 0.16 0.13 -0.25 -0.55 8.40 7.89 3k87A1 ASP 1021 HA -0.19 0.10 0.53 -0.75 4.63 4.32 3k87A1 ASP 1021 HB2 0.15 -0.08 0.11 -0.04 2.71 2.85 3k87A1 ASP 1021 HB3 0.08 0.10 -0.00 -0.04 2.70 2.84 3k87A1 PHE 1022 H 0.15 0.38 -0.34 -0.55 8.34 7.98 3k87A1 PHE 1022 HA -0.05 0.07 0.48 -0.75 4.62 4.36 3k87A1 PHE 1022 HB2 -0.02 -0.00 -0.04 -0.04 3.15 3.05 3k87A1 PHE 1022 HB3 -0.03 0.14 0.18 -0.04 3.06 3.31 3k87A1 PHE 1022 HD2 -0.03 -0.00 -0.02 -0.04 7.28 7.19 3k87A1 PHE 1022 HE2 -0.04 0.00 -0.05 -0.04 7.38 7.25 3k87A1 PHE 1022 HZ -0.05 0.02 -0.05 -0.04 7.32 7.20 3k87A1 ARG 1023 H 0.00 0.49 -0.00 -0.55 8.46 8.40 3k87A1 ARG 1023 HA -0.30 0.05 0.39 -0.75 4.34 3.73 3k87A1 ARG 1023 HB2 -0.13 0.07 0.10 -0.04 1.90 1.90 3k87A1 ARG 1023 HB3 -0.09 0.00 0.02 -0.04 1.80 1.70 3k87A1 ARG 1023 HG2 0.05 -0.02 0.02 -0.04 1.67 1.67 3k87A1 ARG 1023 HG3 0.12 0.19 0.09 -0.04 1.67 2.03 3k87A1 ARG 1023 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 3k87A1 ARG 1023 HD3 0.09 -0.03 -0.01 -0.04 3.22 3.22 3k87A1 ASP 1024 H -0.36 0.37 -0.26 -0.55 8.40 7.60 3k87A1 ASP 1024 HA -0.24 0.06 0.44 -0.75 4.63 4.13 3k87A1 ASP 1024 HB2 -0.65 0.01 0.12 -0.04 2.71 2.15 3k87A1 ASP 1024 HB3 -0.38 0.00 0.17 -0.04 2.70 2.45 3k87A1 ALA 1025 H -0.17 0.44 -0.24 -0.55 8.40 7.88 3k87A1 ALA 1025 HA -0.09 0.03 0.44 -0.75 4.34 3.97 3k87A1 ALA 1025 HB3 -0.09 0.03 0.12 -0.04 1.41 1.44 3k87A1 LEU 1026 H -0.27 0.35 -0.35 -0.55 8.37 7.56 3k87A1 LEU 1026 HA -0.17 0.02 0.30 -0.75 4.35 3.75 3k87A1 LEU 1026 HB2 -0.30 0.07 0.12 -0.04 1.64 1.49 3k87A1 LEU 1026 HB3 -0.19 -0.03 0.00 -0.04 1.64 1.38 3k87A1 LEU 1026 HG -0.84 0.20 0.02 -0.04 1.64 0.98 3k87A1 LEU 1026 HD13 -0.71 -0.04 -0.08 -0.04 0.93 0.06 3k87A1 LEU 1026 HD23 -0.24 -0.01 -0.02 -0.04 0.89 0.58 3k87A1 SER 1027 H -0.14 0.36 -0.36 -0.55 8.46 7.77 3k87A1 SER 1027 HA -0.07 -0.02 0.40 -0.75 4.49 4.05 3k87A1 SER 1027 HB2 -0.12 -0.14 0.09 -0.04 3.95 3.74 3k87A1 SER 1027 HB3 -0.11 0.05 0.14 -0.04 3.93 3.97 3k87A1 LYS 1028 H -0.08 0.33 -0.47 -0.55 8.42 7.64 3k87A1 LYS 1028 HA -0.05 0.04 0.70 -0.75 4.32 4.26 3k87A1 LYS 1028 HB2 -0.04 0.18 0.16 -0.04 1.87 2.13 3k87A1 LYS 1028 HB3 0.01 -0.07 0.12 -0.04 1.79 1.81 3k87A1 LYS 1028 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.37 3k87A1 LYS 1028 HG3 -0.08 -0.03 -0.06 -0.04 1.46 1.24 3k87A1 LYS 1028 HD2 -0.06 0.03 0.03 -0.04 1.69 1.65 3k87A1 LYS 1028 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.59 3k87A1 LYS 1028 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 3k87A1 LYS 1028 HE3 -0.07 0.02 -0.02 -0.04 2.99 2.88 3k87A1 ALA 1029 H -0.01 0.29 -0.19 -0.55 8.40 7.94 3k87A1 ALA 1029 HA 0.02 0.07 0.84 -0.75 4.34 4.52 3k87A1 ALA 1029 HB3 -0.02 -0.00 0.13 -0.04 1.41 1.48 3k87A1 SER 1030 H -0.02 0.10 0.22 -0.55 8.46 8.21 3k87A1 SER 1030 HA 0.09 0.36 1.14 -0.75 4.49 5.33 3k87A1 SER 1030 HB2 -0.03 0.04 0.10 -0.04 3.95 4.02 3k87A1 SER 1030 HB3 -0.29 -0.02 -0.05 -0.04 3.93 3.53 3k87A1 THR 1031 H 0.10 0.51 0.40 -0.55 8.28 8.75 3k87A1 THR 1031 HA 0.06 0.13 0.74 -0.75 4.39 4.57 3k87A1 THR 1031 HB 0.05 0.13 0.25 -0.04 4.32 4.71 3k87A1 THR 1031 HG23 0.04 -0.03 -0.21 -0.04 1.22 0.98 3k87A1 PRO 1032 HA 0.13 0.21 0.81 -0.51 4.44 5.09 3k87A1 PRO 1032 HB2 0.25 -0.00 0.03 -0.04 2.28 2.51 3k87A1 PRO 1032 HB3 0.28 0.01 0.16 -0.04 2.02 2.43 3k87A1 PRO 1032 HG2 0.15 0.05 0.05 -0.04 2.03 2.25 3k87A1 PRO 1032 HG3 0.28 0.02 0.10 -0.04 2.03 2.39 3k87A1 PRO 1032 HD2 0.08 0.19 0.34 -0.04 3.68 4.25 3k87A1 PRO 1032 HD3 0.10 0.11 0.23 -0.04 3.65 4.05 3k87A1 VAL 1033 H 0.11 0.31 0.25 -0.55 8.24 8.36 3k87A1 VAL 1033 HA -0.02 0.17 0.82 -0.75 4.13 4.35 3k87A1 VAL 1033 HB 0.09 -0.06 0.03 -0.04 2.12 2.15 3k87A1 VAL 1033 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.81 3k87A1 VAL 1033 HG23 0.21 0.02 -0.38 -0.04 0.95 0.76 3k87A1 THR 1034 H -0.15 0.56 0.22 -0.55 8.28 8.36 3k87A1 THR 1034 HA -0.20 0.28 1.28 -0.75 4.39 5.00 3k87A1 THR 1034 HB -0.59 -0.13 -0.24 -0.04 4.32 3.32 3k87A1 THR 1034 HG23 -0.96 0.00 -0.24 -0.04 1.22 -0.02 3k87A1 VAL 1035 H -0.16 0.58 0.34 -0.55 8.24 8.44 3k87A1 VAL 1035 HA -0.16 0.21 0.87 -0.75 4.13 4.30 3k87A1 VAL 1035 HB -0.11 -0.05 0.11 -0.04 2.12 2.02 3k87A1 VAL 1035 HG13 -0.73 0.00 -0.28 -0.04 0.97 -0.07 3k87A1 VAL 1035 HG23 -0.15 -0.01 -0.18 -0.04 0.95 0.57 3k87A1 VAL 1036 H -0.14 0.49 0.21 -0.55 8.24 8.26 3k87A1 VAL 1036 HA -0.11 0.43 1.15 -0.75 4.13 4.85 3k87A1 VAL 1036 HB -0.10 0.10 0.17 -0.04 2.12 2.24 3k87A1 VAL 1036 HG13 -0.12 -0.02 -0.09 -0.04 0.97 0.69 3k87A1 VAL 1036 HG23 -0.05 -0.02 -0.16 -0.04 0.95 0.68 3k87A1 ALA 1037 H -0.08 0.43 0.33 -0.55 8.40 8.54 3k87A1 ALA 1037 HA -0.05 0.25 1.17 -0.75 4.34 4.96 3k87A1 ALA 1037 HB3 -0.16 0.02 -0.01 -0.04 1.41 1.23 3k87A1 THR 1038 H -0.16 0.58 0.44 -0.55 8.28 8.58 3k87A1 THR 1038 HA -0.07 0.03 0.79 -0.75 4.39 4.39 3k87A1 THR 1038 HB -0.03 0.00 -0.20 -0.04 4.32 4.05 3k87A1 THR 1038 HG23 -0.03 0.02 -0.23 -0.04 1.22 0.93 3k87A1 ASN 1039 H -0.04 0.36 0.16 -0.55 8.53 8.46 3k87A1 ASN 1039 HA -0.09 0.36 0.25 -0.75 4.76 4.53 3k87A1 ASN 1039 HB2 -0.25 0.03 -0.06 -0.04 2.88 2.57 3k87A1 ASN 1039 HB3 -0.09 0.20 -0.12 -0.04 2.79 2.74 3k87A1 ASN 1039 HD21 -0.09 -0.03 -0.04 -0.04 7.03 6.83 3k87A1 ASN 1039 HD22 -0.11 0.05 -0.07 -0.04 7.74 7.58 3k87A1 GLY 1040 H -0.02 0.23 0.14 -0.55 8.43 8.23 3k87A1 GLY 1040 HA2 0.01 0.09 0.37 -0.51 4.01 3.96 3k87A1 GLY 1040 HA3 0.06 0.21 0.53 -0.51 4.01 4.30 3k87A1 PRO 1041 HA -0.12 0.07 0.33 -0.51 4.44 4.21 3k87A1 PRO 1041 HB2 -0.50 0.07 -0.03 -0.04 2.28 1.78 3k87A1 PRO 1041 HB3 -0.21 0.01 0.11 -0.04 2.02 1.90 3k87A1 PRO 1041 HG2 0.07 0.13 0.11 -0.04 2.03 2.29 3k87A1 PRO 1041 HG3 -0.02 0.03 0.11 -0.04 2.03 2.11 3k87A1 PRO 1041 HD2 0.16 0.19 0.22 -0.04 3.68 4.21 3k87A1 PRO 1041 HD3 0.04 0.15 0.27 -0.04 3.65 4.07 3k87A1 PHE 1042 H 0.21 0.09 -0.46 -0.55 8.34 7.63 3k87A1 PHE 1042 HA -0.00 0.14 0.59 -0.75 4.62 4.59 3k87A1 PHE 1042 HB2 0.00 0.05 -0.10 -0.04 3.15 3.05 3k87A1 PHE 1042 HB3 0.00 -0.03 0.02 -0.04 3.06 3.02 3k87A1 PHE 1042 HD2 -0.00 -0.03 -0.13 -0.04 7.28 7.08 3k87A1 PHE 1042 HE2 -0.00 0.03 -0.05 -0.04 7.38 7.32 3k87A1 PHE 1042 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.22 3k87A1 GLY 1043 H 0.04 0.29 -0.33 -0.55 8.43 7.89 3k87A1 GLY 1043 HA2 -0.01 0.03 0.26 -0.51 4.01 3.79 3k87A1 GLY 1043 HA3 0.04 0.18 0.65 -0.51 4.01 4.37 3k87A1 LEU 1044 H -0.02 0.14 0.16 -0.55 8.37 8.11 3k87A1 LEU 1044 HA -0.21 0.32 0.68 -0.75 4.35 4.39 3k87A1 LEU 1044 HB2 -0.20 -0.03 0.05 -0.04 1.64 1.41 3k87A1 LEU 1044 HB3 -0.12 -0.06 0.16 -0.04 1.64 1.58 3k87A1 LEU 1044 HG -0.63 0.01 -0.18 -0.04 1.64 0.80 3k87A1 LEU 1044 HD13 -1.08 0.05 0.03 -0.04 0.93 -0.10 3k87A1 LEU 1044 HD23 -0.18 -0.02 0.01 -0.04 0.89 0.66 3k87A1 ALA 1045 H -0.19 0.56 0.35 -0.55 8.40 8.57 3k87A1 ALA 1045 HA 0.03 0.08 0.51 -0.75 4.34 4.21 3k87A1 ALA 1045 HB3 -0.02 0.00 -0.12 -0.04 1.41 1.22 3k87A1 GLY 1046 H 0.07 0.28 0.25 -0.55 8.43 8.48 3k87A1 GLY 1046 HA2 0.02 0.30 0.79 -0.51 4.01 4.61 3k87A1 GLY 1046 HA3 0.14 -0.00 0.33 -0.51 4.01 3.97 3k87A1 LEU 1047 H -0.03 0.62 0.39 -0.55 8.37 8.80 3k87A1 LEU 1047 HA 0.16 0.37 0.78 -0.75 4.35 4.91 3k87A1 LEU 1047 HB2 0.02 0.08 0.23 -0.04 1.64 1.92 3k87A1 LEU 1047 HB3 0.02 -0.10 -0.09 -0.04 1.64 1.42 3k87A1 LEU 1047 HG -0.02 0.08 -0.46 -0.04 1.64 1.20 3k87A1 LEU 1047 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.80 3k87A1 LEU 1047 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.74 3k87A1 THR 1048 H 0.06 0.45 0.11 -0.55 8.28 8.35 3k87A1 THR 1048 HA -0.04 0.19 0.83 -0.75 4.39 4.61 3k87A1 THR 1048 HB 0.01 -0.01 0.02 -0.04 4.32 4.30 3k87A1 THR 1048 HG23 -0.03 -0.00 -0.14 -0.04 1.22 1.01 3k87A1 CYS 1049 H -0.10 0.74 0.28 -0.55 8.50 8.88 3k87A1 CYS 1049 HA -0.06 0.09 0.89 -0.75 4.58 4.74 3k87A1 CYS 1049 HB2 -0.07 0.06 -0.29 -0.04 2.97 2.62 3k87A1 CYS 1049 HB3 -0.14 -0.03 -0.08 -0.04 2.97 2.68 3k87A1 SER 1050 H -0.06 0.13 0.17 -0.55 8.46 8.15 3k87A1 SER 1050 HA -0.08 0.19 0.92 -0.75 4.49 4.77 3k87A1 SER 1050 HB2 -0.01 0.12 0.14 -0.04 3.95 4.16 3k87A1 SER 1050 HB3 -0.07 -0.01 0.08 -0.04 3.93 3.88 3k87A1 ALA 1051 H -0.04 0.02 0.08 -0.55 8.40 7.91 3k87A1 ALA 1051 HA -0.01 0.20 0.66 -0.75 4.34 4.44 3k87A1 ALA 1051 HB3 -0.00 0.03 0.19 -0.04 1.41 1.58 3k87A1 VAL 1052 H -0.01 0.59 0.05 -0.55 8.24 8.32 3k87A1 VAL 1052 HA -0.05 0.30 1.00 -0.75 4.13 4.63 3k87A1 VAL 1052 HB -0.15 0.02 -0.10 -0.04 2.12 1.85 3k87A1 VAL 1052 HG13 -0.14 0.01 -0.16 -0.04 0.97 0.64 3k87A1 VAL 1052 HG23 -0.23 -0.05 -0.36 -0.04 0.95 0.27 3k87A1 CYS 1053 H 0.03 0.49 0.31 -0.55 8.50 8.78 3k87A1 CYS 1053 HA 0.21 0.05 0.19 -0.75 4.58 4.28 3k87A1 CYS 1053 HB2 0.09 -0.04 0.20 -0.04 2.97 3.19 3k87A1 CYS 1053 HB3 0.07 0.15 0.10 -0.04 2.97 3.25 3k87A1 SER 1054 H 0.15 0.12 0.15 -0.55 8.46 8.34 3k87A1 SER 1054 HA 0.17 0.06 0.63 -0.75 4.49 4.61 3k87A1 SER 1054 HB2 0.13 -0.02 0.09 -0.04 3.95 4.11 3k87A1 SER 1054 HB3 0.09 0.01 0.04 -0.04 3.93 4.02 3k87A1 VAL 1055 H 0.09 0.65 0.44 -0.55 8.24 8.87 3k87A1 VAL 1055 HA 0.08 0.17 0.96 -0.75 4.13 4.59 3k87A1 VAL 1055 HB 0.14 0.05 -0.02 -0.04 2.12 2.25 3k87A1 VAL 1055 HG13 0.21 -0.01 -0.16 -0.04 0.97 0.97 3k87A1 VAL 1055 HG23 0.05 -0.01 -0.29 -0.04 0.95 0.66 3k87A1 CYS 1056 H 0.07 0.39 0.35 -0.55 8.50 8.76 3k87A1 CYS 1056 HA 0.04 0.11 0.56 -0.75 4.58 4.54 3k87A1 CYS 1056 HB2 0.03 -0.09 0.03 -0.04 2.97 2.90 3k87A1 CYS 1056 HB3 0.05 0.11 -0.12 -0.04 2.97 2.97 3k87A1 ASP 1057 H 0.02 0.14 0.10 -0.55 8.40 8.11 3k87A1 ASP 1057 HA 0.00 0.18 0.85 -0.75 4.63 4.91 3k87A1 ASP 1057 HB2 0.00 0.03 0.11 -0.04 2.71 2.81 3k87A1 ASP 1057 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.65 3k87A1 ARG 1058 H 0.01 0.14 -0.24 -0.55 8.46 7.82 3k87A1 ARG 1058 HA -0.00 0.11 0.67 -0.75 4.34 4.37 3k87A1 ARG 1058 HB2 0.00 -0.07 -0.15 -0.04 1.90 1.64 3k87A1 ARG 1058 HB3 0.00 0.01 0.09 -0.04 1.80 1.86 3k87A1 ARG 1058 HG2 -0.00 -0.00 -0.01 -0.04 1.67 1.62 3k87A1 ARG 1058 HG3 -0.00 0.05 0.11 -0.04 1.67 1.79 3k87A1 ARG 1058 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 3k87A1 ARG 1058 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 3k87A1 PRO 1059 HA -0.01 0.12 0.33 -0.51 4.44 4.37 3k87A1 PRO 1059 HB2 0.01 0.06 -0.20 -0.04 2.28 2.11 3k87A1 PRO 1059 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 3k87A1 PRO 1059 HG2 0.01 0.03 0.01 -0.04 2.03 2.04 3k87A1 PRO 1059 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 3k87A1 PRO 1059 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 3k87A1 PRO 1059 HD3 0.00 0.12 0.21 -0.04 3.65 3.94 3k87A1 PRO 1060 HA -0.02 0.13 0.50 -0.51 4.44 4.55 3k87A1 PRO 1060 HB2 -0.15 -0.06 0.14 -0.04 2.28 2.17 3k87A1 PRO 1060 HB3 -0.06 0.08 0.20 -0.04 2.02 2.19 3k87A1 PRO 1060 HG2 -0.07 0.01 0.25 -0.04 2.03 2.19 3k87A1 PRO 1060 HG3 -0.06 0.06 0.17 -0.04 2.03 2.17 3k87A1 PRO 1060 HD2 -0.02 0.05 0.18 -0.04 3.68 3.85 3k87A1 PRO 1060 HD3 -0.02 0.18 0.24 -0.04 3.65 4.01 3k87A1 THR 1061 H 0.02 0.50 0.42 -0.55 8.28 8.67 3k87A1 THR 1061 HA 0.04 0.29 1.00 -0.75 4.39 4.96 3k87A1 THR 1061 HB 0.10 -0.16 0.09 -0.04 4.32 4.32 3k87A1 THR 1061 HG23 0.21 -0.00 -0.18 -0.04 1.22 1.21 3k87A1 VAL 1062 H 0.07 0.58 0.35 -0.55 8.24 8.70 3k87A1 VAL 1062 HA 0.11 0.10 0.95 -0.75 4.13 4.53 3k87A1 VAL 1062 HB 0.22 0.06 0.07 -0.04 2.12 2.43 3k87A1 VAL 1062 HG13 0.39 -0.03 -0.15 -0.04 0.97 1.13 3k87A1 VAL 1062 HG23 0.17 0.01 -0.15 -0.04 0.95 0.95 3k87A1 LEU 1063 H -0.01 0.58 0.35 -0.55 8.37 8.74 3k87A1 LEU 1063 HA -0.22 0.39 0.96 -0.75 4.35 4.73 3k87A1 LEU 1063 HB2 -0.66 -0.00 -0.10 -0.04 1.64 0.83 3k87A1 LEU 1063 HB3 -0.78 -0.01 -0.16 -0.04 1.64 0.65 3k87A1 LEU 1063 HG -0.13 0.08 -0.05 -0.04 1.64 1.50 3k87A1 LEU 1063 HD13 -0.11 -0.03 -0.38 -0.04 0.93 0.37 3k87A1 LEU 1063 HD23 -0.24 -0.00 -0.16 -0.04 0.89 0.45 3k87A1 LEU 1064 H -0.14 0.60 0.31 -0.55 8.37 8.60 3k87A1 LEU 1064 HA -0.07 0.33 0.82 -0.75 4.35 4.68 3k87A1 LEU 1064 HB2 -0.07 -0.01 -0.06 -0.04 1.64 1.45 3k87A1 LEU 1064 HB3 -0.09 0.00 -0.15 -0.04 1.64 1.37 3k87A1 LEU 1064 HG -0.05 0.06 0.05 -0.04 1.64 1.66 3k87A1 LEU 1064 HD13 -0.04 -0.01 -0.24 -0.04 0.93 0.60 3k87A1 LEU 1064 HD23 -0.04 -0.01 -0.24 -0.04 0.89 0.56 3k87A1 CYS 1065 H -0.01 0.52 0.26 -0.55 8.50 8.71 3k87A1 CYS 1065 HA 0.04 0.34 1.05 -0.75 4.58 5.26 3k87A1 CYS 1065 HB2 0.07 -0.06 0.13 -0.04 2.97 3.07 3k87A1 CYS 1065 HB3 0.10 -0.03 -0.11 -0.04 2.97 2.89 3k87A1 ILE 1066 H 0.05 0.67 0.27 -0.55 8.25 8.69 3k87A1 ILE 1066 HA -0.03 0.08 0.83 -0.75 4.18 4.31 3k87A1 ILE 1066 HB -0.02 0.03 -0.25 -0.04 1.89 1.61 3k87A1 ILE 1066 HG12 -0.03 -0.01 -0.15 -0.04 1.49 1.26 3k87A1 ILE 1066 HG13 -0.04 -0.03 0.02 -0.04 1.21 1.12 3k87A1 ILE 1066 HG23 -0.04 0.03 -0.14 -0.04 0.93 0.73 3k87A1 ILE 1066 HD13 -0.02 0.08 -0.28 -0.04 0.88 0.61 3k87A1 ASN 1067 H -0.38 0.16 0.16 -0.55 8.53 7.92 3k87A1 ASN 1067 HA -0.66 0.16 0.57 -0.75 4.76 4.07 3k87A1 ASN 1067 HB2 -0.38 0.05 0.16 -0.04 2.88 2.67 3k87A1 ASN 1067 HB3 -0.16 -0.05 0.17 -0.04 2.79 2.71 3k87A1 ASN 1067 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 3k87A1 ASN 1067 HD22 0.02 0.02 0.04 -0.04 7.74 7.77 3k87A1 ARG 1068 H -0.12 0.61 0.43 -0.55 8.46 8.82 3k87A1 ARG 1068 HA -0.06 0.08 0.40 -0.75 4.34 4.01 3k87A1 ARG 1068 HB2 -0.02 0.02 0.09 -0.04 1.90 1.94 3k87A1 ARG 1068 HB3 -0.03 -0.02 0.10 -0.04 1.80 1.82 3k87A1 ARG 1068 HG2 -0.02 0.10 0.06 -0.04 1.67 1.77 3k87A1 ARG 1068 HG3 -0.02 -0.01 -0.24 -0.04 1.67 1.36 3k87A1 ARG 1068 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 3k87A1 ARG 1068 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 3k87A1 LYS 1069 H -0.06 0.00 -0.45 -0.55 8.42 7.36 3k87A1 LYS 1069 HA -0.02 0.17 0.37 -0.75 4.32 4.09 3k87A1 LYS 1069 HB2 -0.01 0.03 0.08 -0.04 1.87 1.93 3k87A1 LYS 1069 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 3k87A1 LYS 1069 HG2 -0.03 -0.06 -0.09 -0.04 1.46 1.24 3k87A1 LYS 1069 HG3 -0.00 0.00 -0.23 -0.04 1.46 1.19 3k87A1 LYS 1069 HD2 0.00 0.02 -0.01 -0.04 1.69 1.67 3k87A1 LYS 1069 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 3k87A1 LYS 1069 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 3k87A1 LYS 1069 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.92 3k87A1 SER 1070 H -0.03 0.28 -0.30 -0.55 8.46 7.86 3k87A1 SER 1070 HA 0.04 0.12 0.43 -0.75 4.49 4.32 3k87A1 SER 1070 HB2 0.03 0.02 0.13 -0.04 3.95 4.09 3k87A1 SER 1070 HB3 -0.01 0.06 0.11 -0.04 3.93 4.04 3k87A1 TYR 1071 H 0.16 0.18 0.18 -0.55 8.29 8.27 3k87A1 TYR 1071 HA -0.01 0.13 0.50 -0.75 4.56 4.44 3k87A1 TYR 1071 HB2 -0.00 0.05 0.20 -0.04 3.06 3.26 3k87A1 TYR 1071 HB3 0.00 -0.06 0.20 -0.04 2.98 3.08 3k87A1 TYR 1071 HD2 0.00 -0.02 -0.14 -0.04 7.15 6.95 3k87A1 TYR 1071 HE2 0.01 0.02 0.01 -0.04 6.85 6.84 3k87A1 ALA 1072 H 0.09 0.10 -0.12 -0.55 8.40 7.93 3k87A1 ALA 1072 HA 0.07 0.08 0.13 -0.75 4.34 3.87 3k87A1 ALA 1072 HB3 -0.01 0.04 -0.11 -0.04 1.41 1.30 3k87A1 ALA 1073 H 0.03 0.04 -0.42 -0.55 8.40 7.50 3k87A1 ALA 1073 HA -0.01 0.02 0.29 -0.75 4.34 3.89 3k87A1 ALA 1073 HB3 -0.03 0.04 -0.05 -0.04 1.41 1.33 3k87A1 GLY 1074 H 0.03 0.48 -0.25 -0.55 8.43 8.15 3k87A1 GLY 1074 HA2 -0.04 0.01 0.35 -0.51 4.01 3.82 3k87A1 GLY 1074 HA3 -0.01 0.08 0.25 -0.51 4.01 3.82 3k87A1 ILE 1075 H 0.08 0.38 -0.24 -0.55 8.25 7.91 3k87A1 ILE 1075 HA 0.01 0.04 0.31 -0.75 4.18 3.79 3k87A1 ILE 1075 HB 0.09 -0.01 -0.09 -0.04 1.89 1.84 3k87A1 ILE 1075 HG12 0.27 0.20 -0.06 -0.04 1.49 1.86 3k87A1 ILE 1075 HG13 0.30 -0.01 -0.21 -0.04 1.21 1.25 3k87A1 ILE 1075 HG23 0.09 -0.02 -0.52 -0.04 0.93 0.43 3k87A1 ILE 1075 HD13 0.11 0.02 -0.13 -0.04 0.88 0.84 3k87A1 ILE 1076 H 0.01 0.67 -0.12 -0.55 8.25 8.25 3k87A1 ILE 1076 HA -0.01 0.04 0.29 -0.75 4.18 3.74 3k87A1 ILE 1076 HB -0.01 0.08 0.08 -0.04 1.89 1.99 3k87A1 ILE 1076 HG12 -0.02 -0.01 -0.21 -0.04 1.49 1.22 3k87A1 ILE 1076 HG13 -0.00 0.03 -0.10 -0.04 1.21 1.09 3k87A1 ILE 1076 HG23 -0.01 -0.01 -0.31 -0.04 0.93 0.56 3k87A1 ILE 1076 HD13 -0.02 -0.04 -0.32 -0.04 0.88 0.46 3k87A1 LYS 1077 H -0.05 0.62 -0.22 -0.55 8.42 8.22 3k87A1 LYS 1077 HA -0.04 -0.01 0.29 -0.75 4.32 3.80 3k87A1 LYS 1077 HB2 -0.08 0.10 0.03 -0.04 1.87 1.88 3k87A1 LYS 1077 HB3 -0.06 -0.06 -0.02 -0.04 1.79 1.62 3k87A1 LYS 1077 HG2 -0.02 -0.08 -0.07 -0.04 1.46 1.25 3k87A1 LYS 1077 HG3 -0.03 0.12 0.03 -0.04 1.46 1.54 3k87A1 LYS 1077 HD2 -0.02 -0.09 -0.11 -0.04 1.69 1.43 3k87A1 LYS 1077 HD3 -0.04 0.04 -0.13 -0.04 1.68 1.52 3k87A1 LYS 1077 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.88 3k87A1 LYS 1077 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.81 3k87A1 SER 1078 H -0.20 0.37 -0.28 -0.55 8.46 7.80 3k87A1 SER 1078 HA -0.35 0.12 0.75 -0.75 4.49 4.26 3k87A1 SER 1078 HB2 -0.68 0.12 0.11 -0.04 3.95 3.46 3k87A1 SER 1078 HB3 -2.42 -0.07 -0.05 -0.04 3.93 1.34 3k87A1 ASN 1079 H -0.10 0.70 -0.03 -0.55 8.53 8.55 3k87A1 ASN 1079 HA 0.20 -0.04 0.61 -0.75 4.76 4.78 3k87A1 ASN 1079 HB2 0.03 0.15 0.11 -0.04 2.88 3.12 3k87A1 ASN 1079 HB3 0.06 -0.01 0.01 -0.04 2.79 2.81 3k87A1 ASN 1079 HD21 0.07 0.21 -0.31 -0.04 7.03 6.96 3k87A1 ASN 1079 HD22 0.03 -0.04 -0.31 -0.04 7.74 7.38 3k87A1 GLY 1080 H -0.02 0.58 -0.15 -0.55 8.43 8.29 3k87A1 GLY 1080 HA2 -0.00 0.01 0.28 -0.51 4.01 3.79 3k87A1 GLY 1080 HA3 0.01 0.08 0.31 -0.51 4.01 3.91 3k87A1 VAL 1081 H 0.03 0.17 -0.38 -0.55 8.24 7.51 3k87A1 VAL 1081 HA 0.05 0.12 0.89 -0.75 4.13 4.43 3k87A1 VAL 1081 HB 0.08 -0.07 0.21 -0.04 2.12 2.29 3k87A1 VAL 1081 HG13 0.05 0.02 -0.03 -0.04 0.97 0.97 3k87A1 VAL 1081 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 3k87A1 LEU 1082 H 0.09 0.58 0.36 -0.55 8.37 8.84 3k87A1 LEU 1082 HA 0.00 0.20 0.74 -0.75 4.35 4.54 3k87A1 LEU 1082 HB2 -0.01 0.03 0.06 -0.04 1.64 1.68 3k87A1 LEU 1082 HB3 0.00 0.09 -0.14 -0.04 1.64 1.55 3k87A1 LEU 1082 HG 0.05 -0.06 -0.34 -0.04 1.64 1.24 3k87A1 LEU 1082 HD13 0.04 -0.01 -0.50 -0.04 0.93 0.43 3k87A1 LEU 1082 HD23 0.01 -0.00 -0.31 -0.04 0.89 0.55 3k87A1 SER 1083 H -0.07 0.65 0.40 -0.55 8.46 8.89 3k87A1 SER 1083 HA 0.21 0.28 0.98 -0.75 4.49 5.22 3k87A1 SER 1083 HB2 -0.78 -0.03 -0.00 -0.04 3.95 3.10 3k87A1 SER 1083 HB3 -1.29 -0.09 -0.16 -0.04 3.93 2.36 3k87A1 VAL 1084 H 0.23 0.54 0.28 -0.55 8.24 8.74 3k87A1 VAL 1084 HA -0.15 0.22 1.03 -0.75 4.13 4.48 3k87A1 VAL 1084 HB 0.07 -0.05 0.07 -0.04 2.12 2.17 3k87A1 VAL 1084 HG13 -0.87 -0.01 -0.18 -0.04 0.97 -0.13 3k87A1 VAL 1084 HG23 0.00 0.02 -0.22 -0.04 0.95 0.70 3k87A1 ASN 1085 H -0.22 0.43 0.15 -0.55 8.53 8.34 3k87A1 ASN 1085 HA 0.08 0.35 1.19 -0.75 4.76 5.62 3k87A1 ASN 1085 HB2 -0.09 -0.06 0.25 -0.04 2.88 2.94 3k87A1 ASN 1085 HB3 -0.11 -0.01 0.08 -0.04 2.79 2.71 3k87A1 ASN 1085 HD21 -0.01 0.03 -0.20 -0.04 7.03 6.81 3k87A1 ASN 1085 HD22 -0.01 0.60 0.02 -0.04 7.74 8.31 3k87A1 TRP 1086 H 0.49 0.47 0.23 -0.55 7.97 8.61 3k87A1 TRP 1086 HA -0.05 0.17 0.73 -0.75 4.62 4.72 3k87A1 TRP 1086 HB2 -0.11 -0.06 0.25 -0.04 3.23 3.28 3k87A1 TRP 1086 HB3 -0.05 0.05 0.05 -0.04 3.23 3.24 3k87A1 TRP 1086 HD1 -0.03 0.01 0.01 -0.04 7.22 7.17 3k87A1 TRP 1086 HE1 -0.02 0.05 -0.06 -0.04 10.20 10.13 3k87A1 TRP 1086 HE3 -0.26 0.14 -0.13 -0.04 7.59 7.30 3k87A1 TRP 1086 HZ2 0.03 -0.01 -0.16 -0.04 7.44 7.26 3k87A1 TRP 1086 HZ3 -0.54 -0.00 -0.13 -0.04 7.13 6.42 3k87A1 TRP 1086 HH2 0.19 -0.00 -0.13 -0.04 7.19 7.20 3k87A1 LEU 1087 H 0.06 0.62 0.45 -0.55 8.37 8.95 3k87A1 LEU 1087 HA -0.01 -0.03 0.46 -0.75 4.35 4.02 3k87A1 LEU 1087 HB2 0.01 0.15 0.17 -0.04 1.64 1.93 3k87A1 LEU 1087 HB3 -0.02 0.04 -0.02 -0.04 1.64 1.61 3k87A1 LEU 1087 HG -0.05 -0.03 -0.00 -0.04 1.64 1.52 3k87A1 LEU 1087 HD13 -0.09 0.04 -0.10 -0.04 0.93 0.74 3k87A1 LEU 1087 HD23 -0.03 -0.00 -0.22 -0.04 0.89 0.59 3k87A1 ALA 1088 H -0.02 0.10 0.22 -0.55 8.40 8.15 3k87A1 ALA 1088 HA 0.02 0.28 0.73 -0.75 4.34 4.61 3k87A1 ALA 1088 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3k87A1 ALA 1089 H 0.01 0.77 0.09 -0.55 8.40 8.72 3k87A1 ALA 1089 HA 0.02 0.11 0.24 -0.75 4.34 3.95 3k87A1 ALA 1089 HB3 0.01 0.01 -0.00 -0.04 1.41 1.39 3k87A1 GLY 1090 H -0.02 0.07 -0.38 -0.55 8.43 7.56 3k87A1 GLY 1090 HA2 -0.03 0.14 0.42 -0.51 4.01 4.04 3k87A1 GLY 1090 HA3 -0.02 0.03 0.30 -0.51 4.01 3.80 3k87A1 GLN 1091 H -0.05 0.51 -0.46 -0.55 8.47 7.92 3k87A1 GLN 1091 HA -0.06 0.18 0.74 -0.75 4.36 4.47 3k87A1 GLN 1091 HB2 -0.06 0.10 0.07 -0.04 2.15 2.22 3k87A1 GLN 1091 HB3 -0.06 -0.06 0.13 -0.04 2.02 1.98 3k87A1 GLN 1091 HG2 -0.06 0.09 -0.22 -0.04 2.40 2.17 3k87A1 GLN 1091 HG3 -0.05 -0.08 -0.19 -0.04 2.39 2.03 3k87A1 GLN 1091 HE21 -0.13 -0.02 -0.42 -0.04 6.97 6.36 3k87A1 GLN 1091 HE22 -0.10 0.01 -0.13 -0.04 7.69 7.42 3k87A1 ALA 1092 H -0.13 0.29 -0.14 -0.55 8.40 7.87 3k87A1 ALA 1092 HA -0.49 0.08 0.38 -0.75 4.34 3.56 3k87A1 ALA 1092 HB3 -0.43 0.05 0.06 -0.04 1.41 1.06 3k87A1 VAL 1093 H -0.10 0.15 -0.21 -0.55 8.24 7.53 3k87A1 VAL 1093 HA -0.06 0.08 0.42 -0.75 4.13 3.82 3k87A1 VAL 1093 HB -0.03 -0.00 0.03 -0.04 2.12 2.07 3k87A1 VAL 1093 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.78 3k87A1 VAL 1093 HG23 -0.03 0.01 0.00 -0.04 0.95 0.90 3k87A1 ILE 1094 H -0.03 0.10 -0.29 -0.55 8.25 7.48 3k87A1 ILE 1094 HA 0.11 0.09 0.50 -0.75 4.18 4.13 3k87A1 ILE 1094 HB -0.01 0.14 0.13 -0.04 1.89 2.11 3k87A1 ILE 1094 HG12 0.07 0.06 -0.02 -0.04 1.49 1.56 3k87A1 ILE 1094 HG13 -0.01 -0.07 0.02 -0.04 1.21 1.11 3k87A1 ILE 1094 HG23 0.17 0.00 -0.13 -0.04 0.93 0.93 3k87A1 ILE 1094 HD13 -0.10 -0.00 -0.05 -0.04 0.88 0.68 3k87A1 SER 1095 H -0.05 0.42 -0.14 -0.55 8.46 8.14 3k87A1 SER 1095 HA 0.07 0.00 0.25 -0.75 4.49 4.06 3k87A1 SER 1095 HB2 -0.03 -0.02 0.01 -0.04 3.95 3.87 3k87A1 SER 1095 HB3 -0.22 0.15 0.13 -0.04 3.93 3.94 3k87A1 GLN 1096 H -0.03 0.48 -0.19 -0.55 8.47 8.18 3k87A1 GLN 1096 HA 0.09 -0.01 0.34 -0.75 4.36 4.02 3k87A1 GLN 1096 HB2 -0.01 0.10 0.17 -0.04 2.15 2.37 3k87A1 GLN 1096 HB3 0.03 -0.05 0.01 -0.04 2.02 1.97 3k87A1 GLN 1096 HG2 -0.04 0.17 0.01 -0.04 2.40 2.51 3k87A1 GLN 1096 HG3 0.03 -0.05 -0.05 -0.04 2.39 2.28 3k87A1 GLN 1096 HE21 0.17 0.01 -0.01 -0.04 6.97 7.11 3k87A1 GLN 1096 HE22 0.12 -0.00 -0.02 -0.04 7.69 7.74 3k87A1 THR 1097 H 0.00 0.56 -0.20 -0.55 8.28 8.10 3k87A1 THR 1097 HA -0.10 0.13 0.40 -0.75 4.39 4.06 3k87A1 THR 1097 HB -0.06 0.09 0.21 -0.04 4.32 4.52 3k87A1 THR 1097 HG23 -0.41 -0.01 -0.09 -0.04 1.22 0.68 3k87A1 PHE 1098 H 0.16 0.57 -0.09 -0.55 8.34 8.42 3k87A1 PHE 1098 HA -0.10 0.16 0.54 -0.75 4.62 4.46 3k87A1 PHE 1098 HB2 -0.04 0.10 -0.02 -0.04 3.15 3.14 3k87A1 PHE 1098 HB3 -0.07 -0.20 -0.15 -0.04 3.06 2.60 3k87A1 PHE 1098 HD2 -0.09 0.12 -0.27 -0.04 7.28 7.00 3k87A1 PHE 1098 HE2 -0.30 -0.01 -0.14 -0.04 7.38 6.89 3k87A1 PHE 1098 HZ -2.11 0.00 -0.27 -0.04 7.32 4.90 3k87A1 ALA 1099 H 0.04 0.40 -0.42 -0.55 8.40 7.87 3k87A1 ALA 1099 HA 0.02 0.04 0.86 -0.75 4.34 4.51 3k87A1 ALA 1099 HB3 0.02 -0.01 0.13 -0.04 1.41 1.52 3k87A1 GLY 1100 H -0.05 0.41 -0.24 -0.55 8.43 8.01 3k87A1 GLY 1100 HA2 -0.07 0.07 0.31 -0.51 4.01 3.81 3k87A1 GLY 1100 HA3 -0.03 0.08 0.62 -0.51 4.01 4.17 3k87A1 VAL 1101 H -0.00 0.32 -0.06 -0.55 8.24 7.95 3k87A1 VAL 1101 HA 0.00 0.01 0.61 -0.75 4.13 4.00 3k87A1 VAL 1101 HB 0.02 -0.00 0.03 -0.04 2.12 2.13 3k87A1 VAL 1101 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 3k87A1 VAL 1101 HG23 0.05 0.00 0.03 -0.04 0.95 0.99 3k87A1 GLY 1102 H -0.01 0.12 0.18 -0.55 8.43 8.18 3k87A1 GLY 1102 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 3k87A1 GLY 1102 HA3 -0.03 0.11 0.51 -0.51 4.01 4.10 3k87A1 SER 1103 H -0.03 0.48 -0.39 -0.55 8.46 7.98 3k87A1 SER 1103 HA -0.04 0.06 0.26 -0.75 4.49 4.02 3k87A1 SER 1103 HB2 -0.02 0.07 -0.19 -0.04 3.95 3.78 3k87A1 SER 1103 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.95 3k87A1 VAL 1104 H -0.09 0.13 -0.30 -0.55 8.24 7.43 3k87A1 VAL 1104 HA -0.07 0.14 0.56 -0.75 4.13 4.01 3k87A1 VAL 1104 HB -0.19 0.01 0.01 -0.04 2.12 1.90 3k87A1 VAL 1104 HG13 -0.13 0.03 -0.26 -0.04 0.97 0.57 3k87A1 VAL 1104 HG23 -0.09 0.00 -0.08 -0.04 0.95 0.75 3k87A1 PRO 1105 HA -0.03 0.03 0.33 -0.51 4.44 4.27 3k87A1 PRO 1105 HB2 -0.02 -0.12 0.04 -0.04 2.28 2.15 3k87A1 PRO 1105 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 3k87A1 PRO 1105 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 3k87A1 PRO 1105 HG3 -0.01 0.09 0.12 -0.04 2.03 2.19 3k87A1 PRO 1105 HD2 -0.05 0.04 0.19 -0.04 3.68 3.82 3k87A1 PRO 1105 HD3 -0.04 0.37 0.37 -0.04 3.65 4.31 3k87A1 MET 1106 H -0.05 0.11 0.18 -0.55 8.47 8.17 3k87A1 MET 1106 HA -0.22 0.15 0.26 -0.75 4.52 3.96 3k87A1 MET 1106 HB2 -0.61 -0.01 0.20 -0.04 2.15 1.69 3k87A1 MET 1106 HB3 -0.24 -0.03 0.20 -0.04 2.03 1.92 3k87A1 MET 1106 HG2 -1.02 0.01 0.09 -0.04 2.63 1.68 3k87A1 MET 1106 HG3 -0.20 0.12 -0.10 -0.04 2.56 2.34 3k87A1 MET 1106 HE3 -0.49 0.02 0.10 -0.04 2.10 1.69 3k87A1 GLU 1107 H 0.01 0.06 -0.10 -0.55 8.60 8.02 3k87A1 GLU 1107 HA 0.05 0.14 0.28 -0.75 4.29 4.00 3k87A1 GLU 1107 HB2 0.03 -0.01 0.05 -0.04 2.09 2.12 3k87A1 GLU 1107 HB3 0.02 0.02 0.10 -0.04 1.99 2.08 3k87A1 GLU 1107 HG2 0.01 0.01 0.08 -0.04 2.34 2.40 3k87A1 GLU 1107 HG3 0.06 -0.03 0.04 -0.04 2.34 2.37 3k87A1 GLU 1108 H -0.03 0.32 -0.44 -0.55 8.60 7.91 3k87A1 GLU 1108 HA 0.00 0.09 0.62 -0.75 4.29 4.25 3k87A1 GLU 1108 HB2 -0.05 0.13 0.03 -0.04 2.09 2.16 3k87A1 GLU 1108 HB3 -0.03 -0.01 0.11 -0.04 1.99 2.01 3k87A1 GLU 1108 HG2 -0.00 0.01 0.00 -0.04 2.34 2.31 3k87A1 GLU 1108 HG3 -0.00 -0.10 -0.11 -0.04 2.34 2.09 3k87A1 ARG 1109 H -0.07 0.41 -0.45 -0.55 8.46 7.79 3k87A1 ARG 1109 HA -0.28 0.09 0.33 -0.75 4.34 3.73 3k87A1 ARG 1109 HB2 -0.46 0.30 0.07 -0.04 1.90 1.77 3k87A1 ARG 1109 HB3 -1.33 -0.09 -0.06 -0.04 1.80 0.27 3k87A1 ARG 1109 HG2 -0.88 -0.07 -0.16 -0.04 1.67 0.52 3k87A1 ARG 1109 HG3 -0.38 -0.06 -0.24 -0.04 1.67 0.95 3k87A1 ARG 1109 HD2 -0.28 0.33 -0.24 -0.04 3.22 2.99 3k87A1 ARG 1109 HD3 -0.28 -0.01 -0.40 -0.04 3.22 2.49 3k87A1 PHE 1110 H 0.11 0.22 -0.42 -0.55 8.34 7.70 3k87A1 PHE 1110 HA -0.10 0.16 0.59 -0.75 4.62 4.52 3k87A1 PHE 1110 HB2 -0.18 0.07 -0.02 -0.04 3.15 2.98 3k87A1 PHE 1110 HB3 -0.30 -0.01 0.10 -0.04 3.06 2.81 3k87A1 PHE 1110 HD2 -1.16 0.01 -0.12 -0.04 7.28 5.97 3k87A1 PHE 1110 HE2 -1.01 -0.02 -0.20 -0.04 7.38 6.11 3k87A1 PHE 1110 HZ -0.33 0.05 -0.31 -0.04 7.32 6.69 3k87A1 ALA 1111 H 0.08 0.30 -0.44 -0.55 8.40 7.78 3k87A1 ALA 1111 HA 0.11 0.11 0.62 -0.75 4.34 4.43 3k87A1 ALA 1111 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 3k87A1 ASP 1112 H 0.24 0.53 -0.13 -0.55 8.40 8.50 3k87A1 ASP 1112 HA 0.10 0.02 0.19 -0.75 4.63 4.19 3k87A1 ASP 1112 HB2 0.08 -0.08 0.11 -0.04 2.71 2.78 3k87A1 ASP 1112 HB3 0.10 0.39 0.33 -0.04 2.70 3.48 3k87A1 LYS 1113 H 0.07 0.17 0.09 -0.55 8.42 8.20 3k87A1 LYS 1113 HA 0.10 0.14 0.26 -0.75 4.32 4.07 3k87A1 LYS 1113 HB2 0.04 -0.04 0.11 -0.04 1.87 1.94 3k87A1 LYS 1113 HB3 0.03 0.03 -0.06 -0.04 1.79 1.75 3k87A1 LYS 1113 HG2 0.05 -0.01 0.05 -0.04 1.46 1.51 3k87A1 LYS 1113 HG3 0.03 0.00 0.02 -0.04 1.46 1.48 3k87A1 LYS 1113 HD2 0.06 0.06 0.08 -0.04 1.69 1.85 3k87A1 LYS 1113 HD3 0.05 0.00 0.02 -0.04 1.68 1.71 3k87A1 LYS 1113 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 3k87A1 LYS 1113 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 3k87A1 GLY 1114 H 0.05 -0.02 -0.83 -0.55 8.43 7.09 3k87A1 GLY 1114 HA2 -0.08 0.00 0.24 -0.51 4.01 3.67 3k87A1 GLY 1114 HA3 -0.17 -0.03 0.18 -0.51 4.01 3.48 3k87A1 TRP 1115 H 0.26 0.48 -0.13 -0.55 7.97 8.03 3k87A1 TRP 1115 HA 0.09 0.28 0.89 -0.75 4.62 5.12 3k87A1 TRP 1115 HB2 0.17 0.09 0.08 -0.04 3.23 3.53 3k87A1 TRP 1115 HB3 0.16 -0.04 -0.15 -0.04 3.23 3.16 3k87A1 TRP 1115 HD1 0.14 0.05 -0.07 -0.04 7.22 7.29 3k87A1 TRP 1115 HE1 0.03 0.08 -0.09 -0.04 10.20 10.17 3k87A1 TRP 1115 HE3 0.06 -0.03 -0.80 -0.04 7.59 6.77 3k87A1 TRP 1115 HZ2 -0.47 0.00 -0.15 -0.04 7.44 6.78 3k87A1 TRP 1115 HZ3 -0.14 0.13 -0.26 -0.04 7.13 6.81 3k87A1 TRP 1115 HH2 -0.41 -0.02 -0.17 -0.04 7.19 6.55 3k87A1 GLN 1116 H 0.25 0.57 0.30 -0.55 8.47 9.04 3k87A1 GLN 1116 HA 0.17 0.15 0.67 -0.75 4.36 4.60 3k87A1 GLN 1116 HB2 0.12 0.00 -0.06 -0.04 2.15 2.16 3k87A1 GLN 1116 HB3 0.10 -0.03 0.13 -0.04 2.02 2.17 3k87A1 GLN 1116 HG2 0.10 0.12 -0.17 -0.04 2.40 2.41 3k87A1 GLN 1116 HG3 0.08 -0.00 -0.37 -0.04 2.39 2.07 3k87A1 GLN 1116 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 3k87A1 GLN 1116 HE22 0.06 0.02 -0.05 -0.04 7.69 7.68 3k87A1 THR 1117 H 0.11 0.14 0.10 -0.55 8.28 8.08 3k87A1 THR 1117 HA 0.22 0.19 0.47 -0.75 4.39 4.51 3k87A1 THR 1117 HB 0.07 -0.01 0.06 -0.04 4.32 4.41 3k87A1 THR 1117 HG23 0.06 -0.03 -0.29 -0.04 1.22 0.91 3k87A1 ILE 1118 H 0.10 -0.01 -0.01 -0.55 8.25 7.78 3k87A1 ILE 1118 HA -0.01 0.28 0.77 -0.75 4.18 4.47 3k87A1 ILE 1118 HB -0.36 -0.21 0.12 -0.04 1.89 1.40 3k87A1 ILE 1118 HG12 -0.03 0.11 -0.10 -0.04 1.49 1.43 3k87A1 ILE 1118 HG13 -0.01 -0.01 -0.44 -0.04 1.21 0.71 3k87A1 ILE 1118 HG23 -0.10 0.02 -0.09 -0.04 0.93 0.72 3k87A1 ILE 1118 HD13 -0.23 0.00 -0.21 -0.04 0.88 0.41 3k87A1 ALA 1119 H -0.11 -0.02 0.12 -0.55 8.40 7.85 3k87A1 ALA 1119 HA -0.01 0.34 1.01 -0.75 4.34 4.93 3k87A1 ALA 1119 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 3k87A1 THR 1120 H 0.05 -0.04 0.12 -0.55 8.28 7.86 3k87A1 THR 1120 HA 0.04 0.24 0.28 -0.75 4.39 4.19 3k87A1 THR 1120 HB 0.07 0.13 0.09 -0.04 4.32 4.58 3k87A1 THR 1120 HG23 0.06 0.05 -0.08 -0.04 1.22 1.21 3k87A1 GLY 1121 H 0.10 -0.06 -0.27 -0.55 8.43 7.65 3k87A1 GLY 1121 HA2 0.06 -0.00 0.19 -0.51 4.01 3.74 3k87A1 GLY 1121 HA3 0.04 0.28 0.78 -0.51 4.01 4.60 3k87A1 ALA 1122 H 0.15 -0.03 -0.32 -0.55 8.40 7.65 3k87A1 ALA 1122 HA -0.02 0.06 0.30 -0.75 4.34 3.92 3k87A1 ALA 1122 HB3 0.08 0.03 -0.19 -0.04 1.41 1.29 3k87A1 PRO 1123 HA 0.16 0.11 0.30 -0.51 4.44 4.50 3k87A1 PRO 1123 HB2 -0.19 -0.04 -0.14 -0.04 2.28 1.87 3k87A1 PRO 1123 HB3 -0.05 0.05 -0.11 -0.04 2.02 1.87 3k87A1 PRO 1123 HG2 -0.96 0.03 -0.04 -0.04 2.03 1.02 3k87A1 PRO 1123 HG3 -0.51 0.07 -0.08 -0.04 2.03 1.47 3k87A1 PRO 1123 HD2 -0.24 -0.02 -0.22 -0.04 3.68 3.16 3k87A1 PRO 1123 HD3 -0.20 0.18 -0.25 -0.04 3.65 3.34 3k87A1 TYR 1124 H 0.39 0.90 0.25 -0.55 8.29 9.28 3k87A1 TYR 1124 HA 0.26 0.08 0.73 -0.75 4.56 4.88 3k87A1 TYR 1124 HB2 0.10 0.15 -0.05 -0.04 3.06 3.23 3k87A1 TYR 1124 HB3 0.06 -0.01 -0.24 -0.04 2.98 2.76 3k87A1 TYR 1124 HD2 0.10 0.09 -0.19 -0.04 7.15 7.12 3k87A1 TYR 1124 HE2 0.11 0.14 -0.66 -0.04 6.85 6.40 3k87A1 ARG 1125 H -0.11 0.16 -0.01 -0.55 8.46 7.94 3k87A1 ARG 1125 HA -0.84 0.22 0.57 -0.75 4.34 3.54 3k87A1 ARG 1125 HB2 -1.32 0.06 -0.03 -0.04 1.90 0.57 3k87A1 ARG 1125 HB3 -0.38 -0.02 0.11 -0.04 1.80 1.46 3k87A1 ARG 1125 HG2 -0.48 -0.01 -0.13 -0.04 1.67 1.01 3k87A1 ARG 1125 HG3 -0.42 -0.18 -0.28 -0.04 1.67 0.75 3k87A1 ARG 1125 HD2 -1.57 0.13 -0.23 -0.04 3.22 1.50 3k87A1 ARG 1125 HD3 -1.32 0.03 -0.15 -0.04 3.22 1.74 3k87A1 MET 1126 H -0.17 0.86 0.32 -0.55 8.47 8.93 3k87A1 MET 1126 HA -0.02 0.06 0.08 -0.75 4.52 3.88 3k87A1 MET 1126 HB2 -0.04 0.02 0.06 -0.04 2.15 2.15 3k87A1 MET 1126 HB3 -0.01 -0.02 0.03 -0.04 2.03 1.99 3k87A1 MET 1126 HG2 0.03 0.20 0.09 -0.04 2.63 2.91 3k87A1 MET 1126 HG3 0.04 0.01 -0.05 -0.04 2.56 2.51 3k87A1 MET 1126 HE3 0.02 0.00 -0.06 -0.04 2.10 2.02 3k87A1 ASP 1127 H -0.17 0.07 -0.29 -0.55 8.40 7.46 3k87A1 ASP 1127 HA -0.05 0.21 0.83 -0.75 4.63 4.87 3k87A1 ASP 1127 HB2 -0.06 -0.04 0.13 -0.04 2.71 2.70 3k87A1 ASP 1127 HB3 -0.06 0.02 -0.02 -0.04 2.70 2.60 3k87A1 ALA 1128 H -0.11 0.41 -0.44 -0.55 8.40 7.71 3k87A1 ALA 1128 HA -0.06 -0.07 0.60 -0.75 4.34 4.06 3k87A1 ALA 1128 HB3 -0.07 0.07 -0.10 -0.04 1.41 1.27 3k87A1 ALA 1129 H 0.03 0.22 0.16 -0.55 8.40 8.26 3k87A1 ALA 1129 HA 0.03 -0.00 0.44 -0.75 4.34 4.05 3k87A1 ALA 1129 HB3 0.03 0.00 -0.03 -0.04 1.41 1.37 3k87A1 VAL 1130 H 0.10 0.31 0.04 -0.55 8.24 8.14 3k87A1 VAL 1130 HA -0.21 0.30 0.82 -0.75 4.13 4.29 3k87A1 VAL 1130 HB -0.26 -0.15 0.09 -0.04 2.12 1.76 3k87A1 VAL 1130 HG13 -0.88 -0.00 -0.10 -0.04 0.97 -0.06 3k87A1 VAL 1130 HG23 -0.27 0.00 -0.15 -0.04 0.95 0.49 3k87A1 SER 1131 H -0.23 0.74 0.31 -0.55 8.46 8.74 3k87A1 SER 1131 HA 0.17 0.34 0.85 -0.75 4.49 5.10 3k87A1 SER 1131 HB2 0.07 0.09 -0.07 -0.04 3.95 3.99 3k87A1 SER 1131 HB3 0.11 -0.04 -0.02 -0.04 3.93 3.93 3k87A1 PHE 1132 H 0.40 0.62 0.29 -0.55 8.34 9.11 3k87A1 PHE 1132 HA 0.10 0.29 1.13 -0.75 4.62 5.38 3k87A1 PHE 1132 HB2 0.32 -0.08 0.16 -0.04 3.15 3.52 3k87A1 PHE 1132 HB3 0.19 0.05 -0.08 -0.04 3.06 3.17 3k87A1 PHE 1132 HD2 0.25 0.05 0.05 -0.04 7.28 7.59 3k87A1 PHE 1132 HE2 0.05 -0.01 -0.06 -0.04 7.38 7.32 3k87A1 PHE 1132 HZ -0.06 0.00 -0.05 -0.04 7.32 7.17 3k87A1 ASP 1133 H 0.05 0.65 0.28 -0.55 8.40 8.83 3k87A1 ASP 1133 HA 0.77 0.18 0.89 -0.75 4.63 5.72 3k87A1 ASP 1133 HB2 -1.08 0.04 0.02 -0.04 2.71 1.65 3k87A1 ASP 1133 HB3 -0.20 -0.04 0.13 -0.04 2.70 2.55 3k87A1 CYS 1134 H 0.23 0.46 0.39 -0.55 8.50 9.04 3k87A1 CYS 1134 HA 0.06 0.23 1.13 -0.75 4.58 5.24 3k87A1 CYS 1134 HB2 0.12 0.02 -0.14 -0.04 2.97 2.92 3k87A1 CYS 1134 HB3 0.08 0.04 -0.25 -0.04 2.97 2.80 3k87A1 THR 1135 H 0.04 0.47 0.34 -0.55 8.28 8.58 3k87A1 THR 1135 HA 0.05 0.21 1.11 -0.75 4.39 5.01 3k87A1 THR 1135 HB 0.03 0.17 0.15 -0.04 4.32 4.63 3k87A1 THR 1135 HG23 0.03 -0.02 0.01 -0.04 1.22 1.20 3k87A1 ILE 1136 H 0.04 0.75 0.22 -0.55 8.25 8.70 3k87A1 ILE 1136 HA 0.06 0.02 0.60 -0.75 4.18 4.10 3k87A1 ILE 1136 HB 0.02 0.10 0.13 -0.04 1.89 2.10 3k87A1 ILE 1136 HG12 0.03 -0.05 -0.22 -0.04 1.49 1.22 3k87A1 ILE 1136 HG13 0.03 -0.04 -0.36 -0.04 1.21 0.80 3k87A1 ILE 1136 HG23 0.04 -0.00 -0.18 -0.04 0.93 0.75 3k87A1 ILE 1136 HD13 0.00 -0.02 -0.20 -0.04 0.88 0.62 3k87A1 ALA 1137 H 0.09 0.68 0.50 -0.55 8.40 9.12 3k87A1 ALA 1137 HA 0.03 0.22 1.04 -0.75 4.34 4.87 3k87A1 ALA 1137 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.38 3k87A1 ASN 1138 H 0.12 0.39 0.32 -0.55 8.53 8.81 3k87A1 ASN 1138 HA 0.03 0.10 0.44 -0.75 4.76 4.57 3k87A1 ASN 1138 HB2 -0.06 0.03 -0.34 -0.04 2.88 2.47 3k87A1 ASN 1138 HB3 -0.11 -0.05 -0.09 -0.04 2.79 2.49 3k87A1 ASN 1138 HD21 -0.05 -0.05 0.07 -0.04 7.03 6.95 3k87A1 ASN 1138 HD22 -0.05 0.14 0.10 -0.04 7.74 7.90 3k87A1 ILE 1139 H 0.05 0.27 0.15 -0.55 8.25 8.17 3k87A1 ILE 1139 HA 0.18 0.33 0.95 -0.75 4.18 4.90 3k87A1 ILE 1139 HB 0.04 -0.01 0.06 -0.04 1.89 1.95 3k87A1 ILE 1139 HG12 0.06 0.02 -0.10 -0.04 1.49 1.44 3k87A1 ILE 1139 HG13 0.06 -0.10 -0.57 -0.04 1.21 0.56 3k87A1 ILE 1139 HG23 0.05 -0.02 -0.26 -0.04 0.93 0.66 3k87A1 ILE 1139 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 3k87A1 VAL 1140 H 0.21 0.71 0.26 -0.55 8.24 8.87 3k87A1 VAL 1140 HA 0.07 0.15 0.87 -0.75 4.13 4.46 3k87A1 VAL 1140 HB 0.23 -0.01 0.14 -0.04 2.12 2.44 3k87A1 VAL 1140 HG13 0.07 0.00 -0.13 -0.04 0.97 0.88 3k87A1 VAL 1140 HG23 0.06 0.00 -0.10 -0.04 0.95 0.87 3k87A1 ASP 1141 H 0.05 0.18 0.08 -0.55 8.40 8.16 3k87A1 ASP 1141 HA 0.06 0.20 0.97 -0.75 4.63 5.10 3k87A1 ASP 1141 HB2 0.03 -0.02 0.10 -0.04 2.71 2.77 3k87A1 ASP 1141 HB3 0.03 0.07 -0.10 -0.04 2.70 2.65 3k87A1 VAL 1142 H 0.07 0.83 0.22 -0.55 8.24 8.81 3k87A1 VAL 1142 HA 0.03 0.12 0.89 -0.75 4.13 4.42 3k87A1 VAL 1142 HB 0.04 -0.04 0.05 -0.04 2.12 2.12 3k87A1 VAL 1142 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 3k87A1 VAL 1142 HG23 0.05 0.05 -0.34 -0.04 0.95 0.67 3k87A1 GLY 1143 H 0.02 0.15 0.08 -0.55 8.43 8.14 3k87A1 GLY 1143 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 3k87A1 GLY 1143 HA3 0.02 -0.02 0.43 -0.51 4.01 3.93 3k87A1 SER 1144 H 0.10 0.09 0.21 -0.55 8.46 8.32 3k87A1 SER 1144 HA 0.06 0.11 0.37 -0.75 4.49 4.27 3k87A1 SER 1144 HB2 0.08 -0.07 0.13 -0.04 3.95 4.04 3k87A1 SER 1144 HB3 0.09 0.01 0.12 -0.04 3.93 4.11 3k87A1 HIS 1145 H 0.20 0.62 -0.18 -0.55 8.41 8.51 3k87A1 HIS 1145 HA 0.01 0.06 0.79 -0.75 4.63 4.74 3k87A1 HIS 1145 HB2 0.01 0.07 -0.00 -0.04 3.26 3.31 3k87A1 HIS 1145 HB3 0.01 0.03 -0.30 -0.04 3.20 2.89 3k87A1 HIS 1145 HD2 0.00 0.12 -0.76 -0.04 6.97 6.29 3k87A1 HIS 1145 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 3k87A1 SER 1146 H -0.01 0.53 0.31 -0.55 8.46 8.74 3k87A1 SER 1146 HA 0.05 0.10 0.78 -0.75 4.49 4.67 3k87A1 SER 1146 HB2 -0.01 0.04 0.16 -0.04 3.95 4.09 3k87A1 SER 1146 HB3 0.02 0.02 -0.10 -0.04 3.93 3.83 3k87A1 VAL 1147 H 0.07 0.82 0.22 -0.55 8.24 8.81 3k87A1 VAL 1147 HA -0.01 0.16 0.85 -0.75 4.13 4.38 3k87A1 VAL 1147 HB 0.13 -0.02 0.25 -0.04 2.12 2.43 3k87A1 VAL 1147 HG13 -0.20 -0.01 -0.21 -0.04 0.97 0.51 3k87A1 VAL 1147 HG23 0.05 -0.00 -0.08 -0.04 0.95 0.87 3k87A1 ILE 1148 H -0.05 0.84 0.33 -0.55 8.25 8.82 3k87A1 ILE 1148 HA 0.10 0.18 0.78 -0.75 4.18 4.48 3k87A1 ILE 1148 HB -0.02 -0.01 0.11 -0.04 1.89 1.93 3k87A1 ILE 1148 HG12 0.03 0.02 -0.16 -0.04 1.49 1.34 3k87A1 ILE 1148 HG13 0.01 -0.04 -0.33 -0.04 1.21 0.81 3k87A1 ILE 1148 HG23 0.03 0.00 -0.27 -0.04 0.93 0.65 3k87A1 ILE 1148 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.70 3k87A1 PHE 1149 H 0.31 0.88 0.43 -0.55 8.34 9.40 3k87A1 PHE 1149 HA 0.03 0.22 0.89 -0.75 4.62 5.01 3k87A1 PHE 1149 HB2 0.02 -0.05 0.18 -0.04 3.15 3.25 3k87A1 PHE 1149 HB3 0.02 0.02 -0.03 -0.04 3.06 3.03 3k87A1 PHE 1149 HD2 0.02 0.06 -0.16 -0.04 7.28 7.16 3k87A1 PHE 1149 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.23 3k87A1 PHE 1149 HZ 0.02 -0.01 -0.11 -0.04 7.32 7.18 3k87A1 ALA 1150 H 0.07 0.74 0.34 -0.55 8.40 9.01 3k87A1 ALA 1150 HA 0.08 0.14 1.09 -0.75 4.34 4.90 3k87A1 ALA 1150 HB3 0.06 -0.02 -0.24 -0.04 1.41 1.16 3k87A1 GLU 1151 H 0.05 0.67 0.33 -0.55 8.60 9.10 3k87A1 GLU 1151 HA 0.01 0.31 0.94 -0.75 4.29 4.79 3k87A1 GLU 1151 HB2 0.02 -0.02 0.11 -0.04 2.09 2.15 3k87A1 GLU 1151 HB3 -0.00 0.05 0.01 -0.04 1.99 2.00 3k87A1 GLU 1151 HG2 0.03 0.08 -0.21 -0.04 2.34 2.20 3k87A1 GLU 1151 HG3 0.05 -0.10 -0.18 -0.04 2.34 2.06 3k87A1 VAL 1152 H -0.09 0.58 0.27 -0.55 8.24 8.45 3k87A1 VAL 1152 HA -0.07 0.11 0.59 -0.75 4.13 4.00 3k87A1 VAL 1152 HB -0.32 0.00 0.15 -0.04 2.12 1.91 3k87A1 VAL 1152 HG13 -0.45 -0.02 -0.07 -0.04 0.97 0.39 3k87A1 VAL 1152 HG23 -0.54 -0.00 -0.14 -0.04 0.95 0.23 3k87A1 VAL 1153 H -0.02 0.57 0.52 -0.55 8.24 8.76 3k87A1 VAL 1153 HA -0.04 0.23 1.04 -0.75 4.13 4.61 3k87A1 VAL 1153 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 3k87A1 VAL 1153 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.84 3k87A1 VAL 1153 HG23 0.00 -0.01 -0.18 -0.04 0.95 0.73 3k87A1 ALA 1154 H -0.04 0.41 0.35 -0.55 8.40 8.57 3k87A1 ALA 1154 HA -0.04 0.16 0.37 -0.75 4.34 4.07 3k87A1 ALA 1154 HB3 -0.12 0.01 0.08 -0.04 1.41 1.34 3k87A1 ARG 1155 H -0.00 0.27 0.22 -0.55 8.46 8.40 3k87A1 ARG 1155 HA 0.20 0.31 1.08 -0.75 4.34 5.18 3k87A1 ARG 1155 HB2 0.16 0.04 0.13 -0.04 1.90 2.19 3k87A1 ARG 1155 HB3 0.19 -0.03 -0.04 -0.04 1.80 1.88 3k87A1 ARG 1155 HG2 0.05 -0.07 0.08 -0.04 1.67 1.68 3k87A1 ARG 1155 HG3 0.04 0.03 -0.30 -0.04 1.67 1.40 3k87A1 ARG 1155 HD2 0.12 -0.00 -0.04 -0.04 3.22 3.26 3k87A1 ARG 1155 HD3 0.08 -0.01 -0.03 -0.04 3.22 3.23 3k87A1 ASN 1156 H -0.15 0.57 0.42 -0.55 8.53 8.82 3k87A1 ASN 1156 HA -0.06 0.11 0.58 -0.75 4.76 4.63 3k87A1 ASN 1156 HB2 -0.04 -0.00 -0.19 -0.04 2.88 2.61 3k87A1 ASN 1156 HB3 -0.02 -0.05 -0.11 -0.04 2.79 2.57 3k87A1 ASN 1156 HD21 -0.00 0.11 -0.06 -0.04 7.03 7.04 3k87A1 ASN 1156 HD22 -0.02 -0.03 -0.29 -0.04 7.74 7.36 3k87A1 HIS 1157 H 0.02 0.25 0.17 -0.55 8.41 8.31 3k87A1 HIS 1157 HA -0.03 0.19 0.76 -0.75 4.63 4.80 3k87A1 HIS 1157 HB2 -0.02 -0.11 0.06 -0.04 3.26 3.15 3k87A1 HIS 1157 HB3 -0.04 0.23 0.08 -0.04 3.20 3.43 3k87A1 HIS 1157 HD2 -0.01 -0.05 -0.14 -0.04 6.97 6.73 3k87A1 HIS 1157 HE1 -0.19 -0.07 0.03 -0.04 7.75 7.47 3k87A1 ALA 1158 H 0.05 0.50 0.09 -0.55 8.40 8.49 3k87A1 ALA 1158 HA 0.01 0.10 0.72 -0.75 4.34 4.41 3k87A1 ALA 1158 HB3 -0.01 -0.08 -0.20 -0.04 1.41 1.08 3k87A1 GLU 1159 H -0.00 0.08 0.11 -0.55 8.60 8.24 3k87A1 GLU 1159 HA -0.00 0.15 0.52 -0.75 4.29 4.20 3k87A1 GLU 1159 HB2 -0.01 -0.06 0.18 -0.04 2.09 2.16 3k87A1 GLU 1159 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 3k87A1 GLU 1159 HG2 -0.00 0.03 0.04 -0.04 2.34 2.36 3k87A1 GLU 1159 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 3k87A1 GLU 1160 H -0.01 0.06 -0.09 -0.55 8.60 8.01 3k87A1 GLU 1160 HA -0.02 0.29 0.78 -0.75 4.29 4.58 3k87A1 GLU 1160 HB2 -0.01 -0.02 0.17 -0.04 2.09 2.19 3k87A1 GLU 1160 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 3k87A1 GLU 1160 HG2 -0.01 0.11 -0.43 -0.04 2.34 1.97 3k87A1 GLU 1160 HG3 -0.01 -0.05 -0.05 -0.04 2.34 2.19 3k87A1 CYS 1161 H -0.02 0.33 0.00 -0.55 8.50 8.26 3k87A1 CYS 1161 HA -0.01 0.15 0.78 -0.75 4.58 4.74 3k87A1 CYS 1161 HB2 -0.00 0.04 0.09 -0.04 2.97 3.06 3k87A1 CYS 1161 HB3 -0.00 -0.07 -0.01 -0.04 2.97 2.84 3k87A1 THR 1162 H -0.01 0.15 0.21 -0.55 8.28 8.08 3k87A1 THR 1162 HA -0.01 0.16 0.75 -0.75 4.39 4.54 3k87A1 THR 1162 HB 0.00 0.01 0.22 -0.04 4.32 4.51 3k87A1 THR 1162 HG23 -0.01 0.02 0.08 -0.04 1.22 1.27 3k87A1 PRO 1163 HA 0.04 0.16 0.40 -0.51 4.44 4.54 3k87A1 PRO 1163 HB2 0.07 0.11 -0.21 -0.04 2.28 2.20 3k87A1 PRO 1163 HB3 0.05 0.05 0.07 -0.04 2.02 2.14 3k87A1 PRO 1163 HG2 0.02 -0.02 0.01 -0.04 2.03 2.01 3k87A1 PRO 1163 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 3k87A1 PRO 1163 HD2 0.01 0.00 0.27 -0.04 3.68 3.92 3k87A1 PRO 1163 HD3 -0.00 0.23 0.25 -0.04 3.65 4.09 3k87A1 LEU 1164 H 0.07 0.61 0.17 -0.55 8.37 8.68 3k87A1 LEU 1164 HA 0.08 0.25 0.88 -0.75 4.35 4.80 3k87A1 LEU 1164 HB2 0.02 0.10 -0.31 -0.04 1.64 1.42 3k87A1 LEU 1164 HB3 0.07 -0.04 0.05 -0.04 1.64 1.68 3k87A1 LEU 1164 HG 0.26 0.06 -0.23 -0.04 1.64 1.69 3k87A1 LEU 1164 HD13 0.01 0.03 0.09 -0.04 0.93 1.01 3k87A1 LEU 1164 HD23 -0.10 -0.04 -0.17 -0.04 0.89 0.53 3k87A1 ILE 1165 H 0.15 0.63 0.27 -0.55 8.25 8.75 3k87A1 ILE 1165 HA 0.13 0.24 0.92 -0.75 4.18 4.72 3k87A1 ILE 1165 HB 0.08 -0.09 -0.26 -0.04 1.89 1.58 3k87A1 ILE 1165 HG12 0.07 -0.02 -0.56 -0.04 1.49 0.93 3k87A1 ILE 1165 HG13 0.04 -0.01 -0.34 -0.04 1.21 0.86 3k87A1 ILE 1165 HG23 0.05 0.02 -0.20 -0.04 0.93 0.76 3k87A1 ILE 1165 HD13 0.06 0.01 -0.19 -0.04 0.88 0.72 3k87A1 TYR 1166 H 0.19 0.68 0.29 -0.55 8.29 8.91 3k87A1 TYR 1166 HA -0.03 0.28 1.00 -0.75 4.56 5.06 3k87A1 TYR 1166 HB2 0.02 -0.04 -0.14 -0.04 3.06 2.85 3k87A1 TYR 1166 HB3 -0.01 0.00 0.03 -0.04 2.98 2.96 3k87A1 TYR 1166 HD2 -0.41 0.02 -0.18 -0.04 7.15 6.54 3k87A1 TYR 1166 HE2 -0.46 -0.00 -0.15 -0.04 6.85 6.19 3k87A1 HIS 1167 H -0.46 0.60 0.21 -0.55 8.41 8.21 3k87A1 HIS 1167 HA -0.14 0.25 0.67 -0.75 4.63 4.65 3k87A1 HIS 1167 HB2 -0.05 0.04 -0.17 -0.04 3.26 3.03 3k87A1 HIS 1167 HB3 -0.09 -0.04 -0.14 -0.04 3.20 2.89 3k87A1 HIS 1167 HD2 -0.06 -0.05 -0.14 -0.04 6.97 6.68 3k87A1 HIS 1167 HE1 -0.05 0.15 0.02 -0.04 7.75 7.84 3k87A1 ARG 1168 H -0.38 0.74 0.31 -0.55 8.46 8.59 3k87A1 ARG 1168 HA -0.32 0.11 0.36 -0.75 4.34 3.74 3k87A1 ARG 1168 HB2 -0.39 0.15 0.10 -0.04 1.90 1.72 3k87A1 ARG 1168 HB3 -0.27 -0.05 0.23 -0.04 1.80 1.66 3k87A1 ARG 1168 HG2 -1.27 -0.01 -0.15 -0.04 1.67 0.20 3k87A1 ARG 1168 HG3 -0.33 -0.05 -0.01 -0.04 1.67 1.24 3k87A1 ARG 1168 HD2 -0.38 0.23 0.04 -0.04 3.22 3.07 3k87A1 ARG 1168 HD3 -0.35 0.02 0.04 -0.04 3.22 2.89 3k87A1 ARG 1169 H -0.50 0.09 -0.23 -0.55 8.46 7.27 3k87A1 ARG 1169 HA -0.57 -0.04 0.23 -0.75 4.34 3.21 3k87A1 ARG 1169 HB2 -0.16 0.22 0.03 -0.04 1.90 1.96 3k87A1 ARG 1169 HB3 -0.08 -0.06 0.15 -0.04 1.80 1.76 3k87A1 ARG 1169 HG2 -0.09 -0.02 -0.06 -0.04 1.67 1.47 3k87A1 ARG 1169 HG3 -0.14 0.00 -0.38 -0.04 1.67 1.11 3k87A1 ARG 1169 HD2 -0.05 0.01 -0.05 -0.04 3.22 3.08 3k87A1 ARG 1169 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 3k87A1 GLN 1170 H -0.62 0.40 -0.41 -0.55 8.47 7.29 3k87A1 GLN 1170 HA -0.29 0.09 0.77 -0.75 4.36 4.18 3k87A1 GLN 1170 HB2 -0.18 0.11 0.00 -0.04 2.15 2.05 3k87A1 GLN 1170 HB3 -0.08 0.04 0.09 -0.04 2.02 2.02 3k87A1 GLN 1170 HG2 -0.08 -0.07 0.06 -0.04 2.40 2.27 3k87A1 GLN 1170 HG3 -0.16 0.12 -0.35 -0.04 2.39 1.96 3k87A1 GLN 1170 HE21 -0.08 -0.08 0.00 -0.04 6.97 6.78 3k87A1 GLN 1170 HE22 -0.12 0.15 0.00 -0.04 7.69 7.68 3k87A1 TYR 1171 H -0.00 0.06 0.16 -0.55 8.29 7.96 3k87A1 TYR 1171 HA 0.11 0.29 0.88 -0.75 4.56 5.10 3k87A1 TYR 1171 HB2 0.06 -0.05 0.12 -0.04 3.06 3.15 3k87A1 TYR 1171 HB3 0.07 0.04 0.15 -0.04 2.98 3.20 3k87A1 TYR 1171 HD2 0.14 0.06 -0.01 -0.04 7.15 7.30 3k87A1 TYR 1171 HE2 0.06 -0.00 -0.08 -0.04 6.85 6.78 3k87A1 ALA 1172 H 0.20 0.51 0.43 -0.55 8.40 9.00 3k87A1 ALA 1172 HA 0.08 0.07 0.54 -0.75 4.34 4.27 3k87A1 ALA 1172 HB3 0.06 0.03 -0.06 -0.04 1.41 1.39 3k87A1 THR 1173 H 0.04 0.23 0.18 -0.55 8.28 8.18 3k87A1 THR 1173 HA 0.05 0.25 0.55 -0.75 4.39 4.48 3k87A1 THR 1173 HB 0.04 0.04 0.05 -0.04 4.32 4.40 3k87A1 THR 1173 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 3k87A1 THR 1174 H 0.01 0.11 0.19 -0.55 8.28 8.05 3k87A1 THR 1174 HA 0.00 0.23 0.83 -0.75 4.39 4.70 3k87A1 THR 1174 HB -0.00 0.04 -0.01 -0.04 4.32 4.30 3k87A1 THR 1174 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 3k87A1 ARG 1175 H -0.01 0.34 0.22 -0.55 8.46 8.47 3k87A1 ARG 1175 HA -0.00 0.06 0.50 -0.75 4.34 4.14 3k87A1 ARG 1175 HB2 -0.00 0.00 0.13 -0.04 1.90 1.99 3k87A1 ARG 1175 HB3 0.00 0.04 -0.01 -0.04 1.80 1.79 3k87A1 ARG 1175 HG2 -0.00 -0.05 -0.03 -0.04 1.67 1.55 3k87A1 ARG 1175 HG3 -0.01 0.11 -0.15 -0.04 1.67 1.58 3k87A1 ARG 1175 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 3k87A1 ARG 1175 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 3k87A1 SER 1176 H -0.01 0.10 0.12 -0.55 8.46 8.12 3k87A1 SER 1176 HA -0.01 0.05 0.48 -0.75 4.49 4.25 3k87A1 SER 1176 HB2 -0.01 -0.01 0.11 -0.04 3.95 3.99 3k87A1 SER 1176 HB3 -0.01 0.01 0.13 -0.04 3.93 4.02 3k87A1 LEU 1177 H -0.01 0.10 0.09 -0.55 8.37 8.01 3k87A1 LEU 1177 HA -0.01 0.19 0.40 -0.75 4.35 4.18 3k87A1 LEU 1177 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 3k87A1 LEU 1177 HB3 -0.01 0.03 0.08 -0.04 1.64 1.70 3k87A1 LEU 1177 HG -0.01 -0.02 0.06 -0.04 1.64 1.63 3k87A1 LEU 1177 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 3k87A1 LEU 1177 HD23 -0.02 0.02 -0.00 -0.04 0.89 0.85