============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 10 0.840 7.285 8.911 8.093 -99.200 -91.000 PHE 18 1.000 13.324 6.919 -8.269 -99.200 -91.000 TRP 21 1.040 14.542 -1.119 -1.207 -99.200 -91.000 TRP6 21 1.020 12.696 -1.756 0.183 -99.200 -91.000 TRP 25 1.040 1.896 11.064 2.360 -99.200 -91.000 TRP6 25 1.020 2.277 11.224 4.722 -99.200 -91.000 PHE 35 1.000 2.583 4.140 -4.370 -99.200 -91.000 TYR 36 0.840 -0.147 11.183 -3.564 -99.200 -91.000 PHE 62 1.000 16.061 -4.868 -1.908 -99.200 -91.000 PHE 67 1.000 11.187 -2.701 11.784 -99.200 -91.000 PHE 69 1.000 4.224 -4.495 1.791 -99.200 -91.000 HIS 79 0.900 3.817 -1.591 -5.930 -99.200 -91.000 PHE 80 1.000 10.139 -5.592 -4.652 -99.200 -91.000 PHE 81 1.000 5.495 -0.286 3.297 -99.200 -91.000 PHE 85 1.000 7.540 2.765 15.074 -99.200 -91.000 TRP 92 1.040 2.245 2.364 7.099 -99.200 -91.000 TRP6 92 1.020 1.220 3.135 5.074 -99.200 -91.000 HIS 108 0.900 -22.957 -1.145 0.209 -99.200 -91.000 HIS 109 0.900 -26.891 -0.797 -8.038 -99.200 -91.000 HIS 110 0.900 -31.828 -7.568 -6.177 -99.200 -91.000 HIS 111 0.900 -23.946 -9.193 -9.493 -99.200 -91.000 HIS 112 0.900 -25.857 -8.545 -2.809 -99.200 -91.000 HIS 113 0.900 -27.958 -14.023 -3.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA15 MET 1 HA 0.00 -0.08 0.20 -0.75 4.52 3.89 1plsA15 MET 1 HB2 0.00 0.02 -0.06 -0.04 2.15 2.07 1plsA15 MET 1 HB3 0.00 -0.03 0.04 -0.04 2.03 2.00 1plsA15 MET 1 HG2 0.00 -0.02 0.03 -0.04 2.63 2.60 1plsA15 MET 1 HG3 0.00 0.00 0.02 -0.04 2.56 2.54 1plsA15 MET 1 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1plsA15 GLU 2 H 0.01 0.14 0.10 -0.55 8.60 8.30 1plsA15 GLU 2 HA 0.01 0.19 0.84 -0.75 4.29 4.58 1plsA15 GLU 2 HB2 0.02 0.02 -0.03 -0.04 2.09 2.05 1plsA15 GLU 2 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 1plsA15 GLU 2 HG2 0.00 -0.04 -0.09 -0.04 2.34 2.17 1plsA15 GLU 2 HG3 0.00 0.22 -0.74 -0.04 2.34 1.78 1plsA15 PRO 3 HA 0.02 0.02 0.34 -0.51 4.44 4.31 1plsA15 PRO 3 HB2 0.04 -0.01 0.01 -0.04 2.28 2.29 1plsA15 PRO 3 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 1plsA15 PRO 3 HG2 0.02 0.03 0.07 -0.04 2.03 2.12 1plsA15 PRO 3 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 1plsA15 PRO 3 HD2 0.02 0.10 0.20 -0.04 3.68 3.95 1plsA15 PRO 3 HD3 0.01 0.20 0.21 -0.04 3.65 4.04 1plsA15 LYS 4 H 0.02 0.12 0.10 -0.55 8.42 8.10 1plsA15 LYS 4 HA 0.04 0.15 0.93 -0.75 4.32 4.69 1plsA15 LYS 4 HB2 0.01 0.07 0.08 -0.04 1.87 1.99 1plsA15 LYS 4 HB3 0.02 0.05 0.02 -0.04 1.79 1.83 1plsA15 LYS 4 HG2 0.01 -0.02 0.12 -0.04 1.46 1.53 1plsA15 LYS 4 HG3 0.01 -0.04 0.19 -0.04 1.46 1.57 1plsA15 LYS 4 HD2 0.00 0.01 0.03 -0.04 1.69 1.70 1plsA15 LYS 4 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 1plsA15 LYS 4 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.95 1plsA15 LYS 4 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 1plsA15 ARG 5 H 0.06 0.14 -0.04 -0.55 8.46 8.06 1plsA15 ARG 5 HA 0.01 -0.05 0.34 -0.75 4.34 3.88 1plsA15 ARG 5 HB2 0.05 -0.01 -0.17 -0.04 1.90 1.72 1plsA15 ARG 5 HB3 0.01 0.06 -0.37 -0.04 1.80 1.45 1plsA15 ARG 5 HG2 0.10 0.09 -0.11 -0.04 1.67 1.71 1plsA15 ARG 5 HG3 0.07 -0.04 -0.08 -0.04 1.67 1.57 1plsA15 ARG 5 HD2 0.14 -0.02 -0.02 -0.04 3.22 3.29 1plsA15 ARG 5 HD3 0.22 0.05 -0.02 -0.04 3.22 3.43 1plsA15 ILE 6 H -0.04 0.17 0.31 -0.55 8.25 8.13 1plsA15 ILE 6 HA -0.07 0.10 0.48 -0.75 4.18 3.94 1plsA15 ILE 6 HB -0.10 0.16 0.10 -0.04 1.89 2.02 1plsA15 ILE 6 HG12 -0.05 0.06 0.06 -0.04 1.49 1.52 1plsA15 ILE 6 HG13 -0.04 -0.25 0.10 -0.04 1.21 0.98 1plsA15 ILE 6 HG23 -0.12 0.00 -0.14 -0.04 0.93 0.63 1plsA15 ILE 6 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.75 1plsA15 ARG 7 H -0.19 0.36 -0.01 -0.55 8.46 8.07 1plsA15 ARG 7 HA -0.34 0.18 0.73 -0.75 4.34 4.16 1plsA15 ARG 7 HB2 -0.51 -0.05 -0.09 -0.04 1.90 1.20 1plsA15 ARG 7 HB3 -1.36 -0.05 -0.00 -0.04 1.80 0.35 1plsA15 ARG 7 HG2 -0.38 0.17 0.12 -0.04 1.67 1.53 1plsA15 ARG 7 HG3 -0.42 -0.01 -0.08 -0.04 1.67 1.12 1plsA15 ARG 7 HD2 -1.24 -0.04 -0.11 -0.04 3.22 1.79 1plsA15 ARG 7 HD3 -0.97 -0.00 -0.10 -0.04 3.22 2.11 1plsA15 GLU 8 H -0.18 0.26 0.06 -0.55 8.60 8.19 1plsA15 GLU 8 HA -0.09 0.31 1.23 -0.75 4.29 4.99 1plsA15 GLU 8 HB2 0.28 0.05 0.01 -0.04 2.09 2.39 1plsA15 GLU 8 HB3 0.13 -0.07 0.00 -0.04 1.99 2.00 1plsA15 GLU 8 HG2 0.08 -0.01 0.19 -0.04 2.34 2.56 1plsA15 GLU 8 HG3 0.27 0.02 0.01 -0.04 2.34 2.60 1plsA15 GLY 9 H -0.33 0.56 0.29 -0.55 8.43 8.40 1plsA15 GLY 9 HA2 -0.27 0.11 0.53 -0.51 4.01 3.87 1plsA15 GLY 9 HA3 0.16 -0.04 0.35 -0.51 4.01 3.97 1plsA15 TYR 10 H -0.37 0.13 0.09 -0.55 8.29 7.59 1plsA15 TYR 10 HA -0.15 0.30 1.08 -0.75 4.56 5.03 1plsA15 TYR 10 HB2 0.19 0.06 -0.03 -0.04 3.06 3.24 1plsA15 TYR 10 HB3 0.63 -0.02 -0.16 -0.04 2.98 3.38 1plsA15 TYR 10 HD2 0.19 -0.02 -0.02 -0.04 7.15 7.26 1plsA15 TYR 10 HE2 0.11 0.01 0.04 -0.04 6.85 6.97 1plsA15 LEU 11 H -0.34 0.27 0.15 -0.55 8.37 7.90 1plsA15 LEU 11 HA -0.46 0.20 1.02 -0.75 4.35 4.35 1plsA15 LEU 11 HB2 -0.51 -0.01 -0.13 -0.04 1.64 0.95 1plsA15 LEU 11 HB3 -1.27 0.31 -0.05 -0.04 1.64 0.59 1plsA15 LEU 11 HG -1.51 -0.03 -0.15 -0.04 1.64 -0.10 1plsA15 LEU 11 HD13 -0.79 -0.04 -0.26 -0.04 0.93 -0.20 1plsA15 LEU 11 HD23 -1.73 -0.01 -0.17 -0.04 0.89 -1.06 1plsA15 VAL 12 H -0.27 0.40 0.27 -0.55 8.24 8.08 1plsA15 VAL 12 HA -0.09 0.20 0.57 -0.75 4.13 4.06 1plsA15 VAL 12 HB 0.07 -0.02 -0.29 -0.04 2.12 1.83 1plsA15 VAL 12 HG13 0.15 -0.05 0.08 -0.04 0.97 1.11 1plsA15 VAL 12 HG23 0.15 0.09 -0.59 -0.04 0.95 0.57 1plsA15 LYS 13 H -0.23 0.51 0.16 -0.55 8.42 8.31 1plsA15 LYS 13 HA -0.54 0.26 0.92 -0.75 4.32 4.20 1plsA15 LYS 13 HB2 -0.36 0.00 -0.29 -0.04 1.87 1.18 1plsA15 LYS 13 HB3 -0.41 -0.02 -0.16 -0.04 1.79 1.16 1plsA15 LYS 13 HG2 -0.34 -0.01 -0.17 -0.04 1.46 0.91 1plsA15 LYS 13 HG3 -0.24 0.10 -0.18 -0.04 1.46 1.09 1plsA15 LYS 13 HD2 -0.49 0.02 -0.26 -0.04 1.69 0.92 1plsA15 LYS 13 HD3 -0.89 -0.03 -0.19 -0.04 1.68 0.53 1plsA15 LYS 13 HE2 -0.13 0.01 -0.32 -0.04 2.99 2.50 1plsA15 LYS 13 HE3 -0.33 -0.03 -0.22 -0.04 2.99 2.37 1plsA15 LYS 14 H -0.82 0.50 0.28 -0.55 8.42 7.82 1plsA15 LYS 14 HA -0.47 0.25 1.04 -0.75 4.32 4.39 1plsA15 LYS 14 HB2 -1.98 0.15 -0.04 -0.04 1.87 -0.03 1plsA15 LYS 14 HB3 -0.93 -0.08 0.13 -0.04 1.79 0.88 1plsA15 LYS 14 HG2 0.08 -0.10 -0.35 -0.04 1.46 1.05 1plsA15 LYS 14 HG3 -0.09 -0.15 -0.22 -0.04 1.46 0.96 1plsA15 LYS 14 HD2 0.19 0.05 -0.25 -0.04 1.69 1.64 1plsA15 LYS 14 HD3 -0.14 -0.11 -0.10 -0.04 1.68 1.28 1plsA15 LYS 14 HE2 0.20 -0.05 -0.01 -0.04 2.99 3.09 1plsA15 LYS 14 HE3 0.51 0.04 -0.03 -0.04 2.99 3.47 1plsA15 GLY 15 H -0.10 0.12 0.25 -0.55 8.43 8.15 1plsA15 GLY 15 HA2 -0.07 0.06 0.37 -0.51 4.01 3.86 1plsA15 GLY 15 HA3 -0.20 0.12 0.46 -0.51 4.01 3.88 1plsA15 SER 16 H -0.04 0.13 0.14 -0.55 8.46 8.14 1plsA15 SER 16 HA 0.03 0.06 0.36 -0.75 4.49 4.19 1plsA15 SER 16 HB2 0.02 0.12 -0.43 -0.04 3.95 3.62 1plsA15 SER 16 HB3 0.14 -0.13 0.22 -0.04 3.93 4.13 1plsA15 VAL 17 H 0.11 0.13 0.16 -0.55 8.24 8.09 1plsA15 VAL 17 HA 0.06 0.05 0.31 -0.75 4.13 3.79 1plsA15 VAL 17 HB 0.05 -0.01 0.14 -0.04 2.12 2.27 1plsA15 VAL 17 HG13 0.14 -0.00 0.04 -0.04 0.97 1.10 1plsA15 VAL 17 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.79 1plsA15 PHE 18 H 0.44 -0.02 -0.32 -0.55 8.34 7.88 1plsA15 PHE 18 HA 0.02 -0.01 0.33 -0.75 4.62 4.20 1plsA15 PHE 18 HB2 -0.03 0.37 0.24 -0.04 3.15 3.68 1plsA15 PHE 18 HB3 -0.03 -0.19 0.10 -0.04 3.06 2.89 1plsA15 PHE 18 HD2 0.00 -0.07 0.04 -0.04 7.28 7.21 1plsA15 PHE 18 HE2 0.02 -0.00 0.01 -0.04 7.38 7.37 1plsA15 PHE 18 HZ 0.02 -0.00 0.01 -0.04 7.32 7.31 1plsA15 ASN 19 H 0.15 0.40 -0.09 -0.55 8.53 8.44 1plsA15 ASN 19 HA 0.09 -0.10 0.26 -0.75 4.76 4.26 1plsA15 ASN 19 HB2 0.09 0.30 -0.51 -0.04 2.88 2.72 1plsA15 ASN 19 HB3 0.13 -0.07 0.21 -0.04 2.79 3.03 1plsA15 ASN 19 HD21 0.11 -0.00 0.02 -0.04 7.03 7.11 1plsA15 ASN 19 HD22 0.11 -0.06 -0.02 -0.04 7.74 7.72 1plsA15 THR 20 H 0.16 -0.14 -0.60 -0.55 8.28 7.15 1plsA15 THR 20 HA 0.26 0.21 0.75 -0.75 4.39 4.86 1plsA15 THR 20 HB 0.17 -0.02 0.07 -0.04 4.32 4.50 1plsA15 THR 20 HG23 0.09 -0.02 -0.07 -0.04 1.22 1.19 1plsA15 TRP 21 H 0.31 0.16 -0.02 -0.55 7.97 7.87 1plsA15 TRP 21 HA -0.01 0.25 0.68 -0.75 4.62 4.80 1plsA15 TRP 21 HB2 0.07 -0.03 0.04 -0.04 3.23 3.27 1plsA15 TRP 21 HB3 0.01 -0.01 0.03 -0.04 3.23 3.21 1plsA15 TRP 21 HD1 0.01 -0.03 -0.43 -0.04 7.22 6.73 1plsA15 TRP 21 HE1 -2.16 -0.05 -0.15 -0.04 10.20 7.80 1plsA15 TRP 21 HE3 -0.07 -0.05 -0.23 -0.04 7.59 7.19 1plsA15 TRP 21 HZ2 -0.46 -0.10 -0.16 -0.04 7.44 6.68 1plsA15 TRP 21 HZ3 -0.06 -0.08 -0.55 -0.04 7.13 6.40 1plsA15 TRP 21 HH2 0.11 -0.02 -0.42 -0.04 7.19 6.81 1plsA15 LYS 22 H 0.00 0.35 0.00 -0.55 8.42 8.21 1plsA15 LYS 22 HA 0.13 0.21 1.00 -0.75 4.32 4.90 1plsA15 LYS 22 HB2 0.07 0.04 0.09 -0.04 1.87 2.03 1plsA15 LYS 22 HB3 0.12 0.03 0.09 -0.04 1.79 1.98 1plsA15 LYS 22 HG2 0.18 -0.11 -0.48 -0.04 1.46 1.01 1plsA15 LYS 22 HG3 0.28 -0.02 -0.06 -0.04 1.46 1.62 1plsA15 LYS 22 HD2 0.17 0.03 0.00 -0.04 1.69 1.85 1plsA15 LYS 22 HD3 0.14 0.01 -0.04 -0.04 1.68 1.75 1plsA15 LYS 22 HE2 0.34 -0.01 -0.02 -0.04 2.99 3.26 1plsA15 LYS 22 HE3 0.13 0.00 -0.01 -0.04 2.99 3.08 1plsA15 PRO 23 HA 0.01 -0.02 0.10 -0.51 4.44 4.02 1plsA15 PRO 23 HB2 0.11 0.01 -0.07 -0.04 2.28 2.29 1plsA15 PRO 23 HB3 0.13 0.04 -0.03 -0.04 2.02 2.13 1plsA15 PRO 23 HG2 0.10 0.02 0.06 -0.04 2.03 2.17 1plsA15 PRO 23 HG3 0.09 0.05 0.06 -0.04 2.03 2.19 1plsA15 PRO 23 HD2 0.09 0.09 0.22 -0.04 3.68 4.03 1plsA15 PRO 23 HD3 0.11 0.24 0.26 -0.04 3.65 4.22 1plsA15 MET 24 H 0.03 0.27 -0.06 -0.55 8.47 8.17 1plsA15 MET 24 HA 0.13 0.07 0.63 -0.75 4.52 4.59 1plsA15 MET 24 HB2 0.04 0.04 0.23 -0.04 2.15 2.42 1plsA15 MET 24 HB3 -0.06 0.07 -0.25 -0.04 2.03 1.74 1plsA15 MET 24 HG2 -0.24 -0.12 -0.15 -0.04 2.63 2.09 1plsA15 MET 24 HG3 -0.11 -0.01 -0.24 -0.04 2.56 2.16 1plsA15 MET 24 HE3 -0.47 -0.07 -0.16 -0.04 2.10 1.37 1plsA15 TRP 25 H 0.34 0.26 0.19 -0.55 7.97 8.22 1plsA15 TRP 25 HA 0.18 0.18 0.95 -0.75 4.62 5.17 1plsA15 TRP 25 HB2 0.14 -0.05 -0.49 -0.04 3.23 2.79 1plsA15 TRP 25 HB3 0.24 -0.02 -0.57 -0.04 3.23 2.84 1plsA15 TRP 25 HD1 0.40 -0.05 -0.31 -0.04 7.22 7.22 1plsA15 TRP 25 HE1 0.18 0.03 -0.03 -0.04 10.20 10.34 1plsA15 TRP 25 HE3 0.21 -0.04 -0.18 -0.04 7.59 7.54 1plsA15 TRP 25 HZ2 0.13 -0.00 -0.10 -0.04 7.44 7.43 1plsA15 TRP 25 HZ3 0.27 -0.05 -0.19 -0.04 7.13 7.12 1plsA15 TRP 25 HH2 0.18 0.02 -0.10 -0.04 7.19 7.25 1plsA15 VAL 26 H -0.90 0.52 0.24 -0.55 8.24 7.55 1plsA15 VAL 26 HA 0.16 0.01 0.83 -0.75 4.13 4.37 1plsA15 VAL 26 HB -0.07 0.14 -0.20 -0.04 2.12 1.95 1plsA15 VAL 26 HG13 -0.56 0.01 -0.14 -0.04 0.97 0.24 1plsA15 VAL 26 HG23 0.17 -0.02 -0.27 -0.04 0.95 0.79 1plsA15 VAL 27 H 0.13 0.50 0.11 -0.55 8.24 8.44 1plsA15 VAL 27 HA 0.07 0.20 1.05 -0.75 4.13 4.69 1plsA15 VAL 27 HB 0.16 -0.07 0.01 -0.04 2.12 2.17 1plsA15 VAL 27 HG13 0.42 0.03 -0.08 -0.04 0.97 1.31 1plsA15 VAL 27 HG23 0.33 -0.04 0.25 -0.04 0.95 1.45 1plsA15 LEU 28 H 0.02 0.60 0.14 -0.55 8.37 8.59 1plsA15 LEU 28 HA 0.03 -0.05 0.63 -0.75 4.35 4.20 1plsA15 LEU 28 HB2 -0.03 0.07 -0.02 -0.04 1.64 1.62 1plsA15 LEU 28 HB3 0.11 -0.00 0.06 -0.04 1.64 1.76 1plsA15 LEU 28 HG -0.23 -0.07 0.35 -0.04 1.64 1.65 1plsA15 LEU 28 HD13 -0.18 -0.02 -0.24 -0.04 0.93 0.45 1plsA15 LEU 28 HD23 -0.66 0.06 0.03 -0.04 0.89 0.28 1plsA15 LEU 29 H -0.01 0.33 0.23 -0.55 8.37 8.37 1plsA15 LEU 29 HA -0.02 -0.11 0.91 -0.75 4.35 4.38 1plsA15 LEU 29 HB2 -0.00 0.24 0.22 -0.04 1.64 2.05 1plsA15 LEU 29 HB3 0.00 -0.06 0.16 -0.04 1.64 1.70 1plsA15 LEU 29 HG 0.03 -0.11 -0.23 -0.04 1.64 1.30 1plsA15 LEU 29 HD13 0.02 -0.01 0.29 -0.04 0.93 1.18 1plsA15 LEU 29 HD23 0.04 0.00 -0.02 -0.04 0.89 0.88 1plsA15 GLU 30 H -0.01 0.19 0.19 -0.55 8.60 8.42 1plsA15 GLU 30 HA -0.02 0.10 0.45 -0.75 4.29 4.07 1plsA15 GLU 30 HB2 -0.01 0.08 0.12 -0.04 2.09 2.24 1plsA15 GLU 30 HB3 -0.02 0.01 0.13 -0.04 1.99 2.08 1plsA15 GLU 30 HG2 -0.00 0.01 0.09 -0.04 2.34 2.39 1plsA15 GLU 30 HG3 0.00 -0.07 -0.03 -0.04 2.34 2.20 1plsA15 ASP 31 H -0.01 -0.04 -0.36 -0.55 8.40 7.44 1plsA15 ASP 31 HA -0.00 0.29 0.85 -0.75 4.63 5.02 1plsA15 ASP 31 HB2 0.00 -0.08 0.03 -0.04 2.71 2.62 1plsA15 ASP 31 HB3 -0.00 0.01 0.04 -0.04 2.70 2.70 1plsA15 GLY 32 H -0.02 0.15 -0.35 -0.55 8.43 7.66 1plsA15 GLY 32 HA2 -0.04 -0.02 0.33 -0.51 4.01 3.77 1plsA15 GLY 32 HA3 -0.04 0.12 0.51 -0.51 4.01 4.09 1plsA15 ILE 33 H -0.06 0.54 0.19 -0.55 8.25 8.37 1plsA15 ILE 33 HA -0.02 -0.05 1.04 -0.75 4.18 4.39 1plsA15 ILE 33 HB -0.04 -0.01 0.21 -0.04 1.89 2.01 1plsA15 ILE 33 HG12 0.03 0.00 0.01 -0.04 1.49 1.50 1plsA15 ILE 33 HG13 -0.01 -0.12 0.02 -0.04 1.21 1.07 1plsA15 ILE 33 HG23 0.10 -0.00 -0.30 -0.04 0.93 0.69 1plsA15 ILE 33 HD13 -0.02 0.03 -0.06 -0.04 0.88 0.79 1plsA15 GLU 34 H -0.06 0.50 0.30 -0.55 8.60 8.78 1plsA15 GLU 34 HA -0.54 0.15 1.05 -0.75 4.29 4.20 1plsA15 GLU 34 HB2 -0.36 0.02 -0.01 -0.04 2.09 1.70 1plsA15 GLU 34 HB3 -0.17 0.01 -0.10 -0.04 1.99 1.69 1plsA15 GLU 34 HG2 0.00 0.09 0.34 -0.04 2.34 2.73 1plsA15 GLU 34 HG3 0.12 -0.01 0.05 -0.04 2.34 2.46 1plsA15 PHE 35 H -1.37 0.59 0.35 -0.55 8.34 7.36 1plsA15 PHE 35 HA -0.19 0.02 1.08 -0.75 4.62 4.77 1plsA15 PHE 35 HB2 -0.10 0.41 0.19 -0.04 3.15 3.61 1plsA15 PHE 35 HB3 -0.14 -0.21 0.02 -0.04 3.06 2.69 1plsA15 PHE 35 HD2 -0.17 -0.07 -0.18 -0.04 7.28 6.83 1plsA15 PHE 35 HE2 -0.25 -0.06 -0.25 -0.04 7.38 6.78 1plsA15 PHE 35 HZ -0.12 -0.04 -0.24 -0.04 7.32 6.87 1plsA15 TYR 36 H 0.53 0.30 0.03 -0.55 8.29 8.60 1plsA15 TYR 36 HA 0.18 -0.05 0.99 -0.75 4.56 4.93 1plsA15 TYR 36 HB2 0.18 -0.12 -0.08 -0.04 3.06 3.00 1plsA15 TYR 36 HB3 0.10 0.28 0.10 -0.04 2.98 3.42 1plsA15 TYR 36 HD2 0.27 -0.01 -0.56 -0.04 7.15 6.80 1plsA15 TYR 36 HE2 0.15 0.01 -0.10 -0.04 6.85 6.87 1plsA15 LYS 37 H 0.29 0.12 0.16 -0.55 8.42 8.44 1plsA15 LYS 37 HA 0.18 0.17 0.95 -0.75 4.32 4.86 1plsA15 LYS 37 HB2 0.11 0.03 0.17 -0.04 1.87 2.14 1plsA15 LYS 37 HB3 0.10 -0.03 0.03 -0.04 1.79 1.85 1plsA15 LYS 37 HG2 0.08 0.08 0.16 -0.04 1.46 1.74 1plsA15 LYS 37 HG3 0.04 0.02 0.04 -0.04 1.46 1.52 1plsA15 LYS 37 HD2 0.07 -0.05 -0.01 -0.04 1.69 1.66 1plsA15 LYS 37 HD3 0.07 0.04 0.02 -0.04 1.68 1.77 1plsA15 LYS 37 HE2 0.06 0.02 0.02 -0.04 2.99 3.05 1plsA15 LYS 37 HE3 0.07 -0.02 0.02 -0.04 2.99 3.02 1plsA15 LYS 38 H 0.13 -0.01 0.04 -0.55 8.42 8.02 1plsA15 LYS 38 HA 0.02 0.31 0.80 -0.75 4.32 4.70 1plsA15 LYS 38 HB2 -0.10 -0.20 0.09 -0.04 1.87 1.62 1plsA15 LYS 38 HB3 -0.17 -0.01 0.17 -0.04 1.79 1.74 1plsA15 LYS 38 HG2 -0.04 0.08 -0.01 -0.04 1.46 1.45 1plsA15 LYS 38 HG3 0.03 0.04 -0.32 -0.04 1.46 1.16 1plsA15 LYS 38 HD2 0.02 0.04 0.02 -0.04 1.69 1.73 1plsA15 LYS 38 HD3 -0.03 -0.13 0.08 -0.04 1.68 1.55 1plsA15 LYS 38 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 1plsA15 LYS 38 HE3 0.00 0.06 -0.00 -0.04 2.99 3.01 1plsA15 LYS 39 H -0.59 0.19 0.10 -0.55 8.42 7.56 1plsA15 LYS 39 HA -3.30 0.11 0.27 -0.75 4.32 0.65 1plsA15 LYS 39 HB2 -1.15 0.05 0.10 -0.04 1.87 0.83 1plsA15 LYS 39 HB3 -0.54 -0.07 0.08 -0.04 1.79 1.22 1plsA15 LYS 39 HG2 -0.27 -0.02 -0.19 -0.04 1.46 0.93 1plsA15 LYS 39 HG3 -0.27 0.04 0.09 -0.04 1.46 1.27 1plsA15 LYS 39 HD2 -0.22 -0.01 -0.01 -0.04 1.69 1.41 1plsA15 LYS 39 HD3 -0.06 0.04 -0.01 -0.04 1.68 1.60 1plsA15 LYS 39 HE2 -0.87 -0.01 0.01 -0.04 2.99 2.08 1plsA15 LYS 39 HE3 -0.42 -0.01 0.00 -0.04 2.99 2.52 1plsA15 SER 40 H -0.32 -0.22 -0.77 -0.55 8.46 6.60 1plsA15 SER 40 HA -0.90 0.25 0.64 -0.75 4.49 3.74 1plsA15 SER 40 HB2 -0.24 -0.14 0.01 -0.04 3.95 3.53 1plsA15 SER 40 HB3 -0.32 0.09 0.02 -0.04 3.93 3.68 1plsA15 ASP 41 H -0.19 0.09 0.06 -0.55 8.40 7.81 1plsA15 ASP 41 HA -0.05 0.07 0.34 -0.75 4.63 4.24 1plsA15 ASP 41 HB2 0.06 -0.30 0.10 -0.04 2.71 2.52 1plsA15 ASP 41 HB3 0.11 0.33 -0.10 -0.04 2.70 2.99 1plsA15 ASN 42 H -0.18 -0.09 -0.79 -0.55 8.53 6.92 1plsA15 ASN 42 HA -0.07 0.00 0.19 -0.75 4.76 4.13 1plsA15 ASN 42 HB2 -0.04 -0.11 -0.38 -0.04 2.88 2.32 1plsA15 ASN 42 HB3 -0.01 0.08 0.12 -0.04 2.79 2.94 1plsA15 ASN 42 HD21 -0.02 0.05 0.06 -0.04 7.03 7.08 1plsA15 ASN 42 HD22 -0.02 0.00 0.01 -0.04 7.74 7.69 1plsA15 SER 43 H 0.06 0.12 -0.96 -0.55 8.46 7.14 1plsA15 SER 43 HA 0.11 0.07 0.49 -0.75 4.49 4.40 1plsA15 SER 43 HB2 0.05 0.10 -0.29 -0.04 3.95 3.77 1plsA15 SER 43 HB3 0.09 -0.11 0.06 -0.04 3.93 3.93 1plsA15 PRO 44 HA -0.07 0.08 0.41 -0.51 4.44 4.34 1plsA15 PRO 44 HB2 -0.29 -0.02 -0.12 -0.04 2.28 1.82 1plsA15 PRO 44 HB3 -0.35 0.00 -0.05 -0.04 2.02 1.59 1plsA15 PRO 44 HG2 -0.02 0.04 0.04 -0.04 2.03 2.05 1plsA15 PRO 44 HG3 0.02 0.03 -0.01 -0.04 2.03 2.03 1plsA15 PRO 44 HD2 0.09 0.14 0.15 -0.04 3.68 4.02 1plsA15 PRO 44 HD3 0.23 0.11 -0.01 -0.04 3.65 3.94 1plsA15 LYS 45 H -0.01 0.43 0.47 -0.55 8.42 8.75 1plsA15 LYS 45 HA 0.03 0.12 0.67 -0.75 4.32 4.38 1plsA15 LYS 45 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1plsA15 LYS 45 HB3 0.14 0.01 0.13 -0.04 1.79 2.03 1plsA15 LYS 45 HG2 0.25 0.03 -0.25 -0.04 1.46 1.46 1plsA15 LYS 45 HG3 0.05 -0.05 -0.09 -0.04 1.46 1.34 1plsA15 LYS 45 HD2 -0.28 -0.06 -0.03 -0.04 1.69 1.29 1plsA15 LYS 45 HD3 -0.14 0.01 -0.06 -0.04 1.68 1.45 1plsA15 LYS 45 HE2 -0.27 0.07 -0.09 -0.04 2.99 2.66 1plsA15 LYS 45 HE3 -0.18 -0.02 -0.17 -0.04 2.99 2.58 1plsA15 GLY 46 H -0.37 0.28 0.07 -0.55 8.43 7.86 1plsA15 GLY 46 HA2 -0.15 0.05 0.38 -0.51 4.01 3.78 1plsA15 GLY 46 HA3 0.21 0.04 0.29 -0.51 4.01 4.03 1plsA15 MET 47 H -0.29 0.22 0.12 -0.55 8.47 7.97 1plsA15 MET 47 HA -0.82 0.17 1.10 -0.75 4.52 4.21 1plsA15 MET 47 HB2 -0.23 -0.04 0.04 -0.04 2.15 1.89 1plsA15 MET 47 HB3 -0.29 0.12 -0.02 -0.04 2.03 1.81 1plsA15 MET 47 HG2 -0.50 -0.07 -0.06 -0.04 2.63 1.96 1plsA15 MET 47 HG3 -0.46 -0.21 -0.66 -0.04 2.56 1.19 1plsA15 MET 47 HE3 -0.12 -0.00 -0.05 -0.04 2.10 1.88 1plsA15 ILE 48 H -0.21 0.32 0.24 -0.55 8.25 8.04 1plsA15 ILE 48 HA -0.09 0.12 0.75 -0.75 4.18 4.21 1plsA15 ILE 48 HB -0.08 -0.06 0.11 -0.04 1.89 1.82 1plsA15 ILE 48 HG12 -0.44 0.01 -0.04 -0.04 1.49 0.97 1plsA15 ILE 48 HG13 -0.21 -0.04 -0.17 -0.04 1.21 0.75 1plsA15 ILE 48 HG23 -0.06 0.03 -0.02 -0.04 0.93 0.84 1plsA15 ILE 48 HD13 -0.09 0.00 -0.08 -0.04 0.88 0.67 1plsA15 PRO 49 HA -0.05 0.14 0.50 -0.51 4.44 4.53 1plsA15 PRO 49 HB2 -0.02 -0.08 0.06 -0.04 2.28 2.20 1plsA15 PRO 49 HB3 -0.03 0.13 0.14 -0.04 2.02 2.22 1plsA15 PRO 49 HG2 -0.02 -0.13 0.17 -0.04 2.03 2.01 1plsA15 PRO 49 HG3 -0.02 0.08 0.13 -0.04 2.03 2.19 1plsA15 PRO 49 HD2 -0.03 0.00 0.31 -0.04 3.68 3.92 1plsA15 PRO 49 HD3 -0.04 0.31 0.33 -0.04 3.65 4.21 1plsA15 LEU 50 H -0.03 0.27 0.14 -0.55 8.37 8.21 1plsA15 LEU 50 HA -0.02 0.05 0.32 -0.75 4.35 3.95 1plsA15 LEU 50 HB2 -0.02 0.13 -0.35 -0.04 1.64 1.36 1plsA15 LEU 50 HB3 -0.01 0.12 -0.08 -0.04 1.64 1.63 1plsA15 LEU 50 HG -0.02 -0.03 -0.74 -0.04 1.64 0.81 1plsA15 LEU 50 HD13 -0.02 0.00 -0.29 -0.04 0.93 0.59 1plsA15 LEU 50 HD23 -0.02 -0.05 -0.20 -0.04 0.89 0.57 1plsA15 LYS 51 H -0.02 -0.15 -0.69 -0.55 8.42 7.01 1plsA15 LYS 51 HA -0.01 0.12 0.25 -0.75 4.32 3.93 1plsA15 LYS 51 HB2 -0.01 -0.13 0.07 -0.04 1.87 1.75 1plsA15 LYS 51 HB3 -0.01 0.08 0.08 -0.04 1.79 1.90 1plsA15 LYS 51 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 1plsA15 LYS 51 HG3 -0.01 0.10 0.02 -0.04 1.46 1.53 1plsA15 LYS 51 HD2 -0.02 -0.09 0.02 -0.04 1.69 1.56 1plsA15 LYS 51 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.60 1plsA15 LYS 51 HE2 -0.01 0.06 0.00 -0.04 2.99 3.00 1plsA15 LYS 51 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1plsA15 GLY 52 H -0.01 -0.08 -0.07 -0.55 8.43 7.72 1plsA15 GLY 52 HA2 -0.00 0.25 0.54 -0.51 4.01 4.29 1plsA15 GLY 52 HA3 -0.00 0.04 0.40 -0.51 4.01 3.94 1plsA15 SER 53 H -0.01 0.16 -0.04 -0.55 8.46 8.02 1plsA15 SER 53 HA -0.00 -0.01 0.35 -0.75 4.49 4.08 1plsA15 SER 53 HB2 -0.00 0.06 -0.11 -0.04 3.95 3.86 1plsA15 SER 53 HB3 -0.01 -0.16 -0.28 -0.04 3.93 3.43 1plsA15 THR 54 H -0.01 -0.17 -0.10 -0.55 8.28 7.45 1plsA15 THR 54 HA 0.01 0.20 0.77 -0.75 4.39 4.61 1plsA15 THR 54 HB -0.01 -0.04 -0.09 -0.04 4.32 4.14 1plsA15 THR 54 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 1plsA15 LEU 55 H 0.02 0.22 0.03 -0.55 8.37 8.10 1plsA15 LEU 55 HA 0.00 0.02 0.62 -0.75 4.35 4.23 1plsA15 LEU 55 HB2 0.08 -0.01 0.00 -0.04 1.64 1.67 1plsA15 LEU 55 HB3 0.08 0.04 0.06 -0.04 1.64 1.78 1plsA15 LEU 55 HG 0.31 -0.04 -0.09 -0.04 1.64 1.78 1plsA15 LEU 55 HD13 0.14 0.01 -0.15 -0.04 0.93 0.89 1plsA15 LEU 55 HD23 0.24 -0.04 -0.35 -0.04 0.89 0.69 1plsA15 THR 56 H -0.08 0.33 0.12 -0.55 8.28 8.09 1plsA15 THR 56 HA 0.03 0.16 0.91 -0.75 4.39 4.75 1plsA15 THR 56 HB -0.02 0.12 0.27 -0.04 4.32 4.65 1plsA15 THR 56 HG23 0.04 0.06 -0.07 -0.04 1.22 1.21 1plsA15 SER 57 H 0.07 0.27 0.04 -0.55 8.46 8.29 1plsA15 SER 57 HA 0.13 -0.09 0.64 -0.75 4.49 4.41 1plsA15 SER 57 HB2 0.14 0.01 -0.03 -0.04 3.95 4.03 1plsA15 SER 57 HB3 0.20 -0.05 -0.22 -0.04 3.93 3.82 1plsA15 PRO 58 HA 0.11 0.11 0.35 -0.51 4.44 4.51 1plsA15 PRO 58 HB2 0.05 -0.02 -0.17 -0.04 2.28 2.10 1plsA15 PRO 58 HB3 0.06 0.06 0.04 -0.04 2.02 2.14 1plsA15 PRO 58 HG2 0.04 0.06 -0.10 -0.04 2.03 1.99 1plsA15 PRO 58 HG3 0.03 0.02 0.01 -0.04 2.03 2.05 1plsA15 PRO 58 HD2 0.04 0.12 0.27 -0.04 3.68 4.07 1plsA15 PRO 58 HD3 0.05 0.07 0.19 -0.04 3.65 3.92 1plsA15 CYS 59 H 0.11 0.13 0.03 -0.55 8.50 8.22 1plsA15 CYS 59 HA 0.08 0.22 0.58 -0.75 4.58 4.70 1plsA15 CYS 59 HB2 0.15 0.08 -0.11 -0.04 2.97 3.05 1plsA15 CYS 59 HB3 0.15 -0.11 0.12 -0.04 2.97 3.09 1plsA15 GLN 60 H 0.07 -0.08 0.10 -0.55 8.47 8.03 1plsA15 GLN 60 HA 0.02 0.33 0.67 -0.75 4.36 4.63 1plsA15 GLN 60 HB2 -0.00 -0.09 0.08 -0.04 2.15 2.10 1plsA15 GLN 60 HB3 -0.00 0.01 0.18 -0.04 2.02 2.17 1plsA15 GLN 60 HG2 0.04 0.37 -0.81 -0.04 2.40 1.96 1plsA15 GLN 60 HG3 0.03 -0.02 -0.22 -0.04 2.39 2.15 1plsA15 GLN 60 HE21 0.02 0.13 -0.02 -0.04 6.97 7.06 1plsA15 GLN 60 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.65 1plsA15 ASP 61 H -0.03 0.24 0.13 -0.55 8.40 8.19 1plsA15 ASP 61 HA -0.06 0.13 0.38 -0.75 4.63 4.32 1plsA15 ASP 61 HB2 -0.09 -0.03 0.13 -0.04 2.71 2.68 1plsA15 ASP 61 HB3 -0.18 0.07 0.01 -0.04 2.70 2.56 1plsA15 PHE 62 H 0.04 -0.14 -0.70 -0.55 8.34 6.99 1plsA15 PHE 62 HA -0.18 0.24 0.60 -0.75 4.62 4.53 1plsA15 PHE 62 HB2 -0.19 -0.09 -0.02 -0.04 3.15 2.81 1plsA15 PHE 62 HB3 -0.04 0.03 -0.16 -0.04 3.06 2.84 1plsA15 PHE 62 HD2 -0.33 -0.00 -0.01 -0.04 7.28 6.89 1plsA15 PHE 62 HE2 -0.34 0.03 -0.06 -0.04 7.38 6.96 1plsA15 PHE 62 HZ 0.16 0.03 -0.08 -0.04 7.32 7.39 1plsA15 GLY 63 H 0.09 -0.10 -0.12 -0.55 8.43 7.75 1plsA15 GLY 63 HA2 0.11 0.23 0.51 -0.51 4.01 4.35 1plsA15 GLY 63 HA3 0.12 -0.27 0.33 -0.51 4.01 3.68 1plsA15 LYS 64 H 0.00 0.26 -0.41 -0.55 8.42 7.72 1plsA15 LYS 64 HA -0.01 0.06 0.54 -0.75 4.32 4.15 1plsA15 LYS 64 HB2 -0.02 0.01 -0.02 -0.04 1.87 1.81 1plsA15 LYS 64 HB3 -0.05 0.04 0.16 -0.04 1.79 1.90 1plsA15 LYS 64 HG2 -0.03 0.01 -0.04 -0.04 1.46 1.36 1plsA15 LYS 64 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.35 1plsA15 LYS 64 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.58 1plsA15 LYS 64 HD3 -0.05 0.02 0.04 -0.04 1.68 1.65 1plsA15 LYS 64 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1plsA15 LYS 64 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1plsA15 ARG 65 H -0.06 0.51 -0.20 -0.55 8.46 8.16 1plsA15 ARG 65 HA -0.12 -0.11 0.35 -0.75 4.34 3.71 1plsA15 ARG 65 HB2 -0.12 0.08 -0.66 -0.04 1.90 1.16 1plsA15 ARG 65 HB3 -0.16 -0.06 -0.10 -0.04 1.80 1.44 1plsA15 ARG 65 HG2 -0.11 -0.14 0.12 -0.04 1.67 1.50 1plsA15 ARG 65 HG3 -0.10 0.19 0.24 -0.04 1.67 1.96 1plsA15 ARG 65 HD2 -0.14 0.03 -0.01 -0.04 3.22 3.05 1plsA15 ARG 65 HD3 -0.13 -0.06 -0.03 -0.04 3.22 2.97 1plsA15 MET 66 H -0.22 0.04 0.11 -0.55 8.47 7.86 1plsA15 MET 66 HA -0.65 -0.03 0.34 -0.75 4.52 3.42 1plsA15 MET 66 HB2 -0.24 0.18 -0.55 -0.04 2.15 1.50 1plsA15 MET 66 HB3 -0.27 -0.01 0.10 -0.04 2.03 1.81 1plsA15 MET 66 HG2 -0.43 -0.05 0.09 -0.04 2.63 2.20 1plsA15 MET 66 HG3 -0.22 -0.02 -0.05 -0.04 2.56 2.24 1plsA15 MET 66 HE3 -0.04 -0.01 0.01 -0.04 2.10 2.02 1plsA15 PHE 67 H -0.74 0.17 0.07 -0.55 8.34 7.28 1plsA15 PHE 67 HA 0.02 0.12 0.63 -0.75 4.62 4.63 1plsA15 PHE 67 HB2 -0.10 -0.01 0.11 -0.04 3.15 3.10 1plsA15 PHE 67 HB3 -0.02 -0.05 -0.01 -0.04 3.06 2.94 1plsA15 PHE 67 HD2 -0.02 0.17 -0.05 -0.04 7.28 7.34 1plsA15 PHE 67 HE2 0.05 0.07 0.10 -0.04 7.38 7.56 1plsA15 PHE 67 HZ 0.07 0.03 0.08 -0.04 7.32 7.46 1plsA15 VAL 68 H 0.09 0.44 0.09 -0.55 8.24 8.31 1plsA15 VAL 68 HA 0.27 0.32 1.17 -0.75 4.13 5.13 1plsA15 VAL 68 HB -0.06 -0.03 -0.15 -0.04 2.12 1.84 1plsA15 VAL 68 HG13 -0.02 0.14 0.09 -0.04 0.97 1.15 1plsA15 VAL 68 HG23 0.35 -0.04 -0.18 -0.04 0.95 1.03 1plsA15 PHE 69 H 0.86 0.49 0.35 -0.55 8.34 9.48 1plsA15 PHE 69 HA 0.19 0.19 1.00 -0.75 4.62 5.24 1plsA15 PHE 69 HB2 0.15 0.04 0.04 -0.04 3.15 3.34 1plsA15 PHE 69 HB3 0.24 -0.04 -0.12 -0.04 3.06 3.09 1plsA15 PHE 69 HD2 0.27 -0.01 0.02 -0.04 7.28 7.52 1plsA15 PHE 69 HE2 -0.23 -0.00 -0.09 -0.04 7.38 7.01 1plsA15 PHE 69 HZ -0.41 -0.01 -0.08 -0.04 7.32 6.77 1plsA15 LYS 70 H -0.18 0.45 0.19 -0.55 8.42 8.32 1plsA15 LYS 70 HA -0.32 0.27 0.78 -0.75 4.32 4.30 1plsA15 LYS 70 HB2 0.32 -0.05 -0.12 -0.04 1.87 1.97 1plsA15 LYS 70 HB3 0.06 0.06 0.14 -0.04 1.79 2.00 1plsA15 LYS 70 HG2 -0.03 0.13 -0.34 -0.04 1.46 1.19 1plsA15 LYS 70 HG3 0.31 -0.08 -0.09 -0.04 1.46 1.56 1plsA15 LYS 70 HD2 0.39 -0.05 -0.08 -0.04 1.69 1.91 1plsA15 LYS 70 HD3 0.14 -0.04 -0.06 -0.04 1.68 1.68 1plsA15 LYS 70 HE2 0.07 0.03 -0.09 -0.04 2.99 2.97 1plsA15 LYS 70 HE3 0.04 0.06 -0.17 -0.04 2.99 2.88 1plsA15 ILE 71 H -0.79 0.47 0.24 -0.55 8.25 7.63 1plsA15 ILE 71 HA -0.24 0.37 0.92 -0.75 4.18 4.48 1plsA15 ILE 71 HB -0.32 0.05 0.12 -0.04 1.89 1.70 1plsA15 ILE 71 HG12 0.01 0.00 -0.26 -0.04 1.49 1.20 1plsA15 ILE 71 HG13 -0.05 -0.06 -0.10 -0.04 1.21 0.96 1plsA15 ILE 71 HG23 -0.03 -0.06 -0.19 -0.04 0.93 0.61 1plsA15 ILE 71 HD13 0.24 0.00 -0.12 -0.04 0.88 0.96 1plsA15 THR 72 H -0.06 0.09 0.14 -0.55 8.28 7.90 1plsA15 THR 72 HA -0.05 0.18 0.48 -0.75 4.39 4.24 1plsA15 THR 72 HB -0.02 0.01 0.02 -0.04 4.32 4.28 1plsA15 THR 72 HG23 -0.01 0.00 -0.23 -0.04 1.22 0.94 1plsA15 THR 73 H 0.05 0.45 0.05 -0.55 8.28 8.29 1plsA15 THR 73 HA 0.00 -0.02 0.42 -0.75 4.39 4.04 1plsA15 THR 73 HB 0.01 0.06 0.20 -0.04 4.32 4.54 1plsA15 THR 73 HG23 0.11 0.10 0.17 -0.04 1.22 1.55 1plsA15 THR 74 H -0.00 0.03 0.01 -0.55 8.28 7.76 1plsA15 THR 74 HA -0.00 0.26 0.28 -0.75 4.39 4.17 1plsA15 THR 74 HB -0.00 0.17 -0.01 -0.04 4.32 4.44 1plsA15 THR 74 HG23 -0.01 -0.06 0.01 -0.04 1.22 1.12 1plsA15 LYS 75 H -0.00 -0.20 -0.77 -0.55 8.42 6.89 1plsA15 LYS 75 HA -0.00 0.11 0.47 -0.75 4.32 4.14 1plsA15 LYS 75 HB2 -0.00 -0.08 0.06 -0.04 1.87 1.81 1plsA15 LYS 75 HB3 -0.00 -0.09 0.04 -0.04 1.79 1.70 1plsA15 LYS 75 HG2 -0.00 0.04 -0.05 -0.04 1.46 1.41 1plsA15 LYS 75 HG3 -0.00 0.03 0.00 -0.04 1.46 1.44 1plsA15 LYS 75 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.65 1plsA15 LYS 75 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.59 1plsA15 LYS 75 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1plsA15 LYS 75 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1plsA15 GLN 76 H -0.01 -0.19 0.01 -0.55 8.47 7.74 1plsA15 GLN 76 HA -0.01 0.11 0.15 -0.75 4.36 3.85 1plsA15 GLN 76 HB2 -0.01 -0.09 0.21 -0.04 2.15 2.22 1plsA15 GLN 76 HB3 -0.01 0.24 0.37 -0.04 2.02 2.59 1plsA15 GLN 76 HG2 -0.01 0.16 -0.72 -0.04 2.40 1.79 1plsA15 GLN 76 HG3 -0.01 -0.11 -0.39 -0.04 2.39 1.83 1plsA15 GLN 76 HE21 -0.00 0.01 -0.08 -0.04 6.97 6.86 1plsA15 GLN 76 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 1plsA15 GLN 77 H -0.01 0.03 0.08 -0.55 8.47 8.02 1plsA15 GLN 77 HA -0.12 0.21 0.95 -0.75 4.36 4.64 1plsA15 GLN 77 HB2 0.02 -0.13 0.15 -0.04 2.15 2.16 1plsA15 GLN 77 HB3 0.05 0.02 0.14 -0.04 2.02 2.19 1plsA15 GLN 77 HG2 -0.13 0.07 0.10 -0.04 2.40 2.39 1plsA15 GLN 77 HG3 -0.03 -0.01 -0.00 -0.04 2.39 2.31 1plsA15 GLN 77 HE21 -0.10 -0.01 0.04 -0.04 6.97 6.85 1plsA15 GLN 77 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 1plsA15 ASP 78 H -0.19 0.18 0.10 -0.55 8.40 7.94 1plsA15 ASP 78 HA -0.21 0.37 0.58 -0.75 4.63 4.62 1plsA15 ASP 78 HB2 -0.37 -0.04 0.01 -0.04 2.71 2.27 1plsA15 ASP 78 HB3 -0.03 0.03 0.07 -0.04 2.70 2.73 1plsA15 HIS 79 H -0.44 0.39 0.17 -0.55 8.41 7.99 1plsA15 HIS 79 HA -0.66 0.22 0.78 -0.75 4.63 4.22 1plsA15 HIS 79 HB2 -0.31 -0.13 0.07 -0.04 3.26 2.84 1plsA15 HIS 79 HB3 -0.29 -0.00 -0.02 -0.04 3.20 2.85 1plsA15 HIS 79 HD2 -0.14 0.02 -0.15 -0.04 6.97 6.66 1plsA15 HIS 79 HE1 0.04 -0.03 -0.10 -0.04 7.75 7.62 1plsA15 PHE 80 H -1.26 0.28 0.13 -0.55 8.34 6.93 1plsA15 PHE 80 HA 0.05 0.44 1.03 -0.75 4.62 5.38 1plsA15 PHE 80 HB2 -0.14 -0.00 0.10 -0.04 3.15 3.06 1plsA15 PHE 80 HB3 0.33 0.02 0.03 -0.04 3.06 3.40 1plsA15 PHE 80 HD2 -0.16 0.03 -0.02 -0.04 7.28 7.09 1plsA15 PHE 80 HE2 -0.05 0.02 -0.07 -0.04 7.38 7.24 1plsA15 PHE 80 HZ -0.03 0.01 -0.04 -0.04 7.32 7.22 1plsA15 PHE 81 H 0.81 0.32 0.32 -0.55 8.34 9.24 1plsA15 PHE 81 HA -0.33 0.25 0.94 -0.75 4.62 4.72 1plsA15 PHE 81 HB2 -0.28 0.25 0.03 -0.04 3.15 3.11 1plsA15 PHE 81 HB3 0.02 -0.11 -0.26 -0.04 3.06 2.66 1plsA15 PHE 81 HD2 -0.19 -0.03 -0.15 -0.04 7.28 6.86 1plsA15 PHE 81 HE2 -1.16 -0.05 -0.17 -0.04 7.38 5.96 1plsA15 PHE 81 HZ -0.58 -0.05 -0.15 -0.04 7.32 6.49 1plsA15 GLN 82 H -0.21 0.47 0.24 -0.55 8.47 8.42 1plsA15 GLN 82 HA -0.15 0.34 1.22 -0.75 4.36 5.03 1plsA15 GLN 82 HB2 0.16 0.00 -0.13 -0.04 2.15 2.15 1plsA15 GLN 82 HB3 0.11 -0.11 0.11 -0.04 2.02 2.09 1plsA15 GLN 82 HG2 -0.04 0.31 -0.13 -0.04 2.40 2.50 1plsA15 GLN 82 HG3 0.01 0.02 -0.09 -0.04 2.39 2.30 1plsA15 GLN 82 HE21 0.09 0.21 0.07 -0.04 6.97 7.30 1plsA15 GLN 82 HE22 0.01 -0.07 0.01 -0.04 7.69 7.60 1plsA15 ALA 83 H -0.37 0.33 0.19 -0.55 8.40 8.01 1plsA15 ALA 83 HA -0.83 0.11 0.63 -0.75 4.34 3.50 1plsA15 ALA 83 HB3 -0.36 -0.01 -0.01 -0.04 1.41 0.98 1plsA15 ALA 84 H -0.52 0.05 0.04 -0.55 8.40 7.42 1plsA15 ALA 84 HA -0.20 0.16 0.50 -0.75 4.34 4.05 1plsA15 ALA 84 HB3 -0.74 0.00 0.17 -0.04 1.41 0.80 1plsA15 PHE 85 H -1.73 -0.00 0.09 -0.55 8.34 6.15 1plsA15 PHE 85 HA -1.04 0.31 0.81 -0.75 4.62 3.95 1plsA15 PHE 85 HB2 -0.31 -0.14 0.12 -0.04 3.15 2.77 1plsA15 PHE 85 HB3 -0.17 0.14 0.10 -0.04 3.06 3.09 1plsA15 PHE 85 HD2 -0.10 -0.06 -0.04 -0.04 7.28 7.03 1plsA15 PHE 85 HE2 -0.02 0.07 0.03 -0.04 7.38 7.43 1plsA15 PHE 85 HZ 0.00 0.09 0.04 -0.04 7.32 7.41 1plsA15 LEU 86 H -0.74 0.20 0.13 -0.55 8.37 7.42 1plsA15 LEU 86 HA -0.30 0.12 0.38 -0.75 4.35 3.79 1plsA15 LEU 86 HB2 0.40 0.09 0.11 -0.04 1.64 2.21 1plsA15 LEU 86 HB3 0.06 -0.05 0.19 -0.04 1.64 1.81 1plsA15 LEU 86 HG 0.08 -0.03 -0.16 -0.04 1.64 1.49 1plsA15 LEU 86 HD13 0.13 0.03 -0.01 -0.04 0.93 1.04 1plsA15 LEU 86 HD23 0.05 -0.03 -0.13 -0.04 0.89 0.74 1plsA15 GLU 87 H 0.03 0.12 -0.04 -0.55 8.60 8.16 1plsA15 GLU 87 HA 0.03 0.11 0.34 -0.75 4.29 4.02 1plsA15 GLU 87 HB2 0.09 0.04 0.13 -0.04 2.09 2.30 1plsA15 GLU 87 HB3 0.26 -0.11 0.10 -0.04 1.99 2.20 1plsA15 GLU 87 HG2 0.04 0.03 0.02 -0.04 2.34 2.38 1plsA15 GLU 87 HG3 0.05 0.05 -0.00 -0.04 2.34 2.40 1plsA15 GLU 88 H 0.12 0.06 -0.16 -0.55 8.60 8.07 1plsA15 GLU 88 HA -0.05 0.09 0.32 -0.75 4.29 3.89 1plsA15 GLU 88 HB2 -0.53 0.04 0.12 -0.04 2.09 1.68 1plsA15 GLU 88 HB3 -1.00 -0.13 0.07 -0.04 1.99 0.90 1plsA15 GLU 88 HG2 -0.08 -0.05 -0.08 -0.04 2.34 2.10 1plsA15 GLU 88 HG3 -0.02 0.06 0.09 -0.04 2.34 2.43 1plsA15 ARG 89 H -0.25 0.32 -0.78 -0.55 8.46 7.21 1plsA15 ARG 89 HA -0.04 -0.03 0.46 -0.75 4.34 3.98 1plsA15 ARG 89 HB2 -0.14 0.02 -0.02 -0.04 1.90 1.72 1plsA15 ARG 89 HB3 -0.08 0.18 0.30 -0.04 1.80 2.15 1plsA15 ARG 89 HG2 0.09 -0.08 -0.25 -0.04 1.67 1.39 1plsA15 ARG 89 HG3 0.18 -0.00 -0.15 -0.04 1.67 1.66 1plsA15 ARG 89 HD2 0.17 -0.02 0.01 -0.04 3.22 3.34 1plsA15 ARG 89 HD3 0.10 0.00 -0.21 -0.04 3.22 3.07 1plsA15 ASP 90 H 0.01 0.58 0.15 -0.55 8.40 8.60 1plsA15 ASP 90 HA 0.07 0.00 0.35 -0.75 4.63 4.30 1plsA15 ASP 90 HB2 0.04 -0.00 0.04 -0.04 2.71 2.75 1plsA15 ASP 90 HB3 0.06 -0.00 0.10 -0.04 2.70 2.82 1plsA15 ALA 91 H 0.01 0.44 -0.58 -0.55 8.40 7.73 1plsA15 ALA 91 HA -0.03 0.05 0.42 -0.75 4.34 4.02 1plsA15 ALA 91 HB3 -0.06 0.04 -0.01 -0.04 1.41 1.35 1plsA15 TRP 92 H 0.15 0.48 -0.17 -0.55 7.97 7.89 1plsA15 TRP 92 HA -0.10 0.03 0.44 -0.75 4.62 4.23 1plsA15 TRP 92 HB2 -0.06 0.21 0.30 -0.04 3.23 3.64 1plsA15 TRP 92 HB3 0.06 -0.04 -0.08 -0.04 3.23 3.13 1plsA15 TRP 92 HD1 -0.22 0.05 0.01 -0.04 7.22 7.02 1plsA15 TRP 92 HE1 -0.26 -0.06 -0.09 -0.04 10.20 9.75 1plsA15 TRP 92 HE3 -0.24 -0.04 -0.07 -0.04 7.59 7.20 1plsA15 TRP 92 HZ2 -0.36 -0.12 -0.15 -0.04 7.44 6.76 1plsA15 TRP 92 HZ3 -0.18 -0.07 -0.10 -0.04 7.13 6.74 1plsA15 TRP 92 HH2 -0.25 0.22 -0.10 -0.04 7.19 7.03 1plsA15 VAL 93 H 0.10 0.54 -0.11 -0.55 8.24 8.22 1plsA15 VAL 93 HA -0.11 0.05 0.48 -0.75 4.13 3.79 1plsA15 VAL 93 HB -0.13 0.03 -0.01 -0.04 2.12 1.96 1plsA15 VAL 93 HG13 0.08 0.03 -0.09 -0.04 0.97 0.95 1plsA15 VAL 93 HG23 0.24 -0.01 -0.09 -0.04 0.95 1.04 1plsA15 ARG 94 H 0.02 0.53 -0.20 -0.55 8.46 8.25 1plsA15 ARG 94 HA 0.02 0.05 0.43 -0.75 4.34 4.08 1plsA15 ARG 94 HB2 -0.00 -0.03 0.06 -0.04 1.90 1.88 1plsA15 ARG 94 HB3 0.01 0.05 0.11 -0.04 1.80 1.94 1plsA15 ARG 94 HG2 -0.02 0.15 0.21 -0.04 1.67 1.98 1plsA15 ARG 94 HG3 -0.05 0.09 -0.06 -0.04 1.67 1.61 1plsA15 ARG 94 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1plsA15 ARG 94 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.07 1plsA15 ASP 95 H -0.06 0.28 -0.56 -0.55 8.40 7.51 1plsA15 ASP 95 HA -0.09 0.10 0.55 -0.75 4.63 4.44 1plsA15 ASP 95 HB2 -0.25 0.31 0.17 -0.04 2.71 2.90 1plsA15 ASP 95 HB3 -0.27 -0.04 -0.09 -0.04 2.70 2.25 1plsA15 ILE 96 H -0.04 0.41 -0.15 -0.55 8.25 7.93 1plsA15 ILE 96 HA -0.03 0.04 0.41 -0.75 4.18 3.85 1plsA15 ILE 96 HB 0.02 0.06 0.12 -0.04 1.89 2.06 1plsA15 ILE 96 HG12 0.06 -0.08 0.01 -0.04 1.49 1.44 1plsA15 ILE 96 HG13 0.15 0.26 0.09 -0.04 1.21 1.67 1plsA15 ILE 96 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 1plsA15 ILE 96 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.79 1plsA15 ASN 97 H 0.02 0.49 -0.26 -0.55 8.53 8.23 1plsA15 ASN 97 HA 0.02 0.05 0.43 -0.75 4.76 4.51 1plsA15 ASN 97 HB2 0.06 0.22 0.08 -0.04 2.88 3.20 1plsA15 ASN 97 HB3 0.03 0.05 -0.11 -0.04 2.79 2.71 1plsA15 ASN 97 HD21 0.04 0.04 -0.06 -0.04 7.03 7.02 1plsA15 ASN 97 HD22 0.04 -0.06 -0.04 -0.04 7.74 7.64 1plsA15 LYS 98 H -0.01 0.21 -0.56 -0.55 8.42 7.51 1plsA15 LYS 98 HA -0.01 0.05 0.41 -0.75 4.32 4.01 1plsA15 LYS 98 HB2 -0.02 0.20 0.21 -0.04 1.87 2.21 1plsA15 LYS 98 HB3 -0.04 0.01 0.21 -0.04 1.79 1.93 1plsA15 LYS 98 HG2 -0.03 -0.03 -0.05 -0.04 1.46 1.31 1plsA15 LYS 98 HG3 -0.02 -0.04 -0.13 -0.04 1.46 1.23 1plsA15 LYS 98 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1plsA15 LYS 98 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.59 1plsA15 LYS 98 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1plsA15 LYS 98 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1plsA15 ALA 99 H -0.03 0.45 -0.24 -0.55 8.40 8.04 1plsA15 ALA 99 HA -0.02 0.06 0.50 -0.75 4.34 4.12 1plsA15 ALA 99 HB3 -0.03 0.04 0.01 -0.04 1.41 1.38 1plsA15 ILE 100 H -0.01 0.28 -0.37 -0.55 8.25 7.60 1plsA15 ILE 100 HA -0.01 0.20 0.50 -0.75 4.18 4.12 1plsA15 ILE 100 HB 0.00 0.01 0.09 -0.04 1.89 1.95 1plsA15 ILE 100 HG12 -0.01 -0.02 -0.05 -0.04 1.49 1.37 1plsA15 ILE 100 HG13 -0.01 0.01 -0.01 -0.04 1.21 1.16 1plsA15 ILE 100 HG23 -0.00 0.01 -0.20 -0.04 0.93 0.69 1plsA15 ILE 100 HD13 0.00 -0.06 -0.16 -0.04 0.88 0.62 1plsA15 LYS 101 H -0.01 0.25 -0.60 -0.55 8.42 7.51 1plsA15 LYS 101 HA -0.00 0.13 0.71 -0.75 4.32 4.40 1plsA15 LYS 101 HB2 0.00 0.10 0.09 -0.04 1.87 2.03 1plsA15 LYS 101 HB3 -0.00 0.03 0.07 -0.04 1.79 1.84 1plsA15 LYS 101 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.38 1plsA15 LYS 101 HG3 -0.00 -0.00 0.18 -0.04 1.46 1.59 1plsA15 LYS 101 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1plsA15 LYS 101 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 1plsA15 LYS 101 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1plsA15 LYS 101 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1plsA15 CYS 102 H -0.01 0.22 -0.27 -0.55 8.50 7.89 1plsA15 CYS 102 HA -0.02 0.09 0.76 -0.75 4.58 4.66 1plsA15 CYS 102 HB2 -0.01 0.15 0.23 -0.04 2.97 3.29 1plsA15 CYS 102 HB3 -0.01 -0.03 0.01 -0.04 2.97 2.90 1plsA15 ILE 103 H -0.01 0.43 -0.00 -0.55 8.25 8.11 1plsA15 ILE 103 HA -0.02 0.03 0.41 -0.75 4.18 3.85 1plsA15 ILE 103 HB -0.01 0.22 0.21 -0.04 1.89 2.26 1plsA15 ILE 103 HG12 -0.01 -0.06 0.19 -0.04 1.49 1.57 1plsA15 ILE 103 HG13 -0.01 -0.13 0.11 -0.04 1.21 1.13 1plsA15 ILE 103 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1plsA15 ILE 103 HD13 -0.00 -0.08 0.10 -0.04 0.88 0.85 1plsA15 GLU 104 H -0.01 0.13 -0.48 -0.55 8.60 7.68 1plsA15 GLU 104 HA -0.01 0.01 0.34 -0.75 4.29 3.87 1plsA15 GLU 104 HB2 -0.01 0.01 -0.04 -0.04 2.09 2.00 1plsA15 GLU 104 HB3 -0.01 -0.10 0.09 -0.04 1.99 1.92 1plsA15 GLU 104 HG2 -0.01 0.17 0.23 -0.04 2.34 2.69 1plsA15 GLU 104 HG3 -0.01 0.15 0.21 -0.04 2.34 2.65 1plsA15 GLY 105 H -0.03 0.16 -1.08 -0.55 8.43 6.94 1plsA15 GLY 105 HA2 -0.04 0.16 0.82 -0.51 4.01 4.44 1plsA15 GLY 105 HA3 -0.04 -0.14 0.31 -0.51 4.01 3.62 1plsA15 LEU 106 H -0.07 0.06 0.14 -0.55 8.37 7.96 1plsA15 LEU 106 HA -0.15 -0.06 0.38 -0.75 4.35 3.76 1plsA15 LEU 106 HB2 -0.04 0.20 -0.10 -0.04 1.64 1.67 1plsA15 LEU 106 HB3 -0.05 0.11 0.24 -0.04 1.64 1.89 1plsA15 LEU 106 HG 0.01 -0.04 0.02 -0.04 1.64 1.59 1plsA15 LEU 106 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.66 1plsA15 LEU 106 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 1plsA15 GLU 107 H -0.16 0.06 -0.02 -0.55 8.60 7.93 1plsA15 GLU 107 HA -0.08 0.16 0.93 -0.75 4.29 4.55 1plsA15 GLU 107 HB2 0.11 -0.05 0.06 -0.04 2.09 2.17 1plsA15 GLU 107 HB3 0.07 -0.02 -0.00 -0.04 1.99 1.99 1plsA15 GLU 107 HG2 -0.03 0.09 -0.12 -0.04 2.34 2.24 1plsA15 GLU 107 HG3 -0.04 -0.07 -0.36 -0.04 2.34 1.83 1plsA15 HIS 108 H 0.06 0.02 0.20 -0.55 8.41 8.15 1plsA15 HIS 108 HA 0.10 0.22 0.93 -0.75 4.63 5.13 1plsA15 HIS 108 HB2 0.03 -0.04 0.07 -0.04 3.26 3.28 1plsA15 HIS 108 HB3 -0.00 -0.02 0.02 -0.04 3.20 3.16 1plsA15 HIS 108 HD2 0.02 0.02 -0.08 -0.04 6.97 6.89 1plsA15 HIS 108 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.64 1plsA15 HIS 109 H 0.20 -0.08 0.16 -0.55 8.41 8.15 1plsA15 HIS 109 HA 0.06 0.09 0.39 -0.75 4.63 4.41 1plsA15 HIS 109 HB2 0.04 0.00 0.14 -0.04 3.26 3.40 1plsA15 HIS 109 HB3 0.02 0.02 -0.05 -0.04 3.20 3.15 1plsA15 HIS 109 HD2 0.04 0.01 0.04 -0.04 6.97 7.02 1plsA15 HIS 109 HE1 0.02 0.01 0.02 -0.04 7.75 7.75 1plsA15 HIS 110 H 0.33 0.12 0.07 -0.55 8.41 8.38 1plsA15 HIS 110 HA -0.13 0.18 0.55 -0.75 4.63 4.48 1plsA15 HIS 110 HB2 0.02 0.02 0.13 -0.04 3.26 3.39 1plsA15 HIS 110 HB3 0.03 -0.01 0.23 -0.04 3.20 3.41 1plsA15 HIS 110 HD2 -0.03 0.05 -0.03 -0.04 6.97 6.91 1plsA15 HIS 110 HE1 0.03 0.00 0.02 -0.04 7.75 7.76 1plsA15 HIS 111 H -0.48 0.56 -0.47 -0.55 8.41 7.48 1plsA15 HIS 111 HA -0.32 0.08 0.71 -0.75 4.63 4.34 1plsA15 HIS 111 HB2 -0.15 0.03 -0.19 -0.04 3.26 2.91 1plsA15 HIS 111 HB3 -0.15 -0.01 -0.02 -0.04 3.20 2.97 1plsA15 HIS 111 HD2 -0.07 0.00 -0.02 -0.04 6.97 6.83 1plsA15 HIS 111 HE1 -0.05 -0.01 -0.16 -0.04 7.75 7.49 1plsA15 HIS 112 H -0.35 -0.02 0.01 -0.55 8.41 7.51 1plsA15 HIS 112 HA -0.30 0.27 0.90 -0.75 4.63 4.74 1plsA15 HIS 112 HB2 -0.79 -0.06 0.01 -0.04 3.26 2.39 1plsA15 HIS 112 HB3 -0.21 0.04 0.01 -0.04 3.20 3.00 1plsA15 HIS 112 HD2 -0.14 0.08 -0.06 -0.04 6.97 6.80 1plsA15 HIS 112 HE1 0.05 0.05 -0.09 -0.04 7.75 7.71 1plsA15 HIS 113 H -0.43 -0.06 0.05 -0.55 8.41 7.41 1plsA15 HIS 113 HA 0.04 0.21 0.38 -0.75 4.63 4.51 1plsA15 HIS 113 HB2 0.03 0.00 0.04 -0.04 3.26 3.30 1plsA15 HIS 113 HB3 0.04 0.15 -0.05 -0.04 3.20 3.29 1plsA15 HIS 113 HD2 0.05 0.02 0.01 -0.04 6.97 7.00 1plsA15 HIS 113 HE1 0.07 0.03 -0.05 -0.04 7.75 7.76