============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 5 0.840 1.905 20.313 -4.933 -99.200 -91.000 TYR 34 0.840 -13.676 -0.067 -22.432 -99.200 -91.000 TRP 49 1.040 -15.480 23.478 -8.119 -99.200 -91.000 TRP6 49 1.020 -17.828 23.231 -8.536 -99.200 -91.000 HIS 60 0.900 -15.770 20.118 9.040 -99.200 -91.000 TYR 65 0.840 -19.986 18.030 -9.827 -99.200 -91.000 TRP 66 1.040 -14.406 12.040 -11.937 -99.200 -91.000 TRP6 66 1.020 -16.262 11.105 -10.739 -99.200 -91.000 TYR 82 0.840 -9.179 20.415 2.234 -99.200 -91.000 HIS 93 0.900 6.711 46.745 5.127 -99.200 -91.000 HIS 94 0.900 10.270 46.814 2.875 -99.200 -91.000 HIS 95 0.900 10.963 48.763 9.426 -99.200 -91.000 HIS 96 0.900 12.323 41.880 9.866 -99.200 -91.000 HIS 97 0.900 4.657 47.122 14.147 -99.200 -91.000 HIS 98 0.900 8.641 44.611 19.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpsA5 MET 1 HA 0.01 -0.01 0.18 -0.75 4.52 3.95 2kpsA5 MET 1 HB2 0.03 0.02 -0.02 -0.04 2.15 2.13 2kpsA5 MET 1 HB3 0.04 0.01 0.06 -0.04 2.03 2.10 2kpsA5 MET 1 HG2 0.02 0.00 0.05 -0.04 2.63 2.66 2kpsA5 MET 1 HG3 0.01 -0.01 0.05 -0.04 2.56 2.57 2kpsA5 MET 1 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 2kpsA5 LYS 2 H 0.02 0.32 0.10 -0.55 8.42 8.31 2kpsA5 LYS 2 HA 0.06 0.13 0.54 -0.75 4.32 4.30 2kpsA5 LYS 2 HB2 0.02 0.00 0.04 -0.04 1.87 1.89 2kpsA5 LYS 2 HB3 0.03 0.05 0.06 -0.04 1.79 1.89 2kpsA5 LYS 2 HG2 0.04 0.03 -0.01 -0.04 1.46 1.47 2kpsA5 LYS 2 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 2kpsA5 LYS 2 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 2kpsA5 LYS 2 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 2kpsA5 LYS 2 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2kpsA5 LYS 2 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2kpsA5 THR 3 H 0.01 0.12 -0.22 -0.55 8.28 7.65 2kpsA5 THR 3 HA -0.00 0.09 0.33 -0.75 4.39 4.06 2kpsA5 THR 3 HB -0.02 0.02 0.03 -0.04 4.32 4.31 2kpsA5 THR 3 HG23 -0.00 -0.00 0.01 -0.04 1.22 1.19 2kpsA5 LEU 4 H -0.02 0.11 -0.64 -0.55 8.37 7.28 2kpsA5 LEU 4 HA -0.16 0.05 0.32 -0.75 4.35 3.81 2kpsA5 LEU 4 HB2 -0.01 0.18 0.11 -0.04 1.64 1.88 2kpsA5 LEU 4 HB3 -0.51 -0.02 0.07 -0.04 1.64 1.14 2kpsA5 LEU 4 HG -0.14 -0.01 -0.00 -0.04 1.64 1.45 2kpsA5 LEU 4 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.80 2kpsA5 LEU 4 HD23 -0.00 0.02 0.03 -0.04 0.89 0.90 2kpsA5 TYR 5 H 0.04 0.15 -0.04 -0.55 8.29 7.89 2kpsA5 TYR 5 HA 0.01 -0.01 0.48 -0.75 4.56 4.28 2kpsA5 TYR 5 HB2 0.01 0.06 0.18 -0.04 3.06 3.26 2kpsA5 TYR 5 HB3 0.01 -0.02 0.04 -0.04 2.98 2.97 2kpsA5 TYR 5 HD2 0.01 0.01 0.04 -0.04 7.15 7.17 2kpsA5 TYR 5 HE2 -0.00 -0.01 0.02 -0.04 6.85 6.82 2kpsA5 ASP 6 H 0.02 0.37 0.16 -0.55 8.40 8.40 2kpsA5 ASP 6 HA 0.04 0.15 0.43 -0.75 4.63 4.50 2kpsA5 ASP 6 HB2 0.01 -0.11 0.12 -0.04 2.71 2.69 2kpsA5 ASP 6 HB3 0.02 -0.04 0.05 -0.04 2.70 2.68 2kpsA5 LEU 7 H 0.06 -0.02 -0.12 -0.55 8.37 7.75 2kpsA5 LEU 7 HA 0.06 0.25 0.69 -0.75 4.35 4.59 2kpsA5 LEU 7 HB2 0.05 -0.13 0.13 -0.04 1.64 1.65 2kpsA5 LEU 7 HB3 0.06 0.05 -0.01 -0.04 1.64 1.71 2kpsA5 LEU 7 HG 0.03 -0.10 -0.36 -0.04 1.64 1.17 2kpsA5 LEU 7 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2kpsA5 LEU 7 HD23 0.04 0.07 -0.04 -0.04 0.89 0.92 2kpsA5 PRO 8 HA 0.11 -0.06 0.34 -0.51 4.44 4.31 2kpsA5 PRO 8 HB2 0.03 0.03 0.09 -0.04 2.28 2.39 2kpsA5 PRO 8 HB3 -0.01 0.00 0.05 -0.04 2.02 2.03 2kpsA5 PRO 8 HG2 0.04 0.03 0.02 -0.04 2.03 2.07 2kpsA5 PRO 8 HG3 0.09 0.06 -0.02 -0.04 2.03 2.12 2kpsA5 PRO 8 HD2 0.06 0.10 0.02 -0.04 3.68 3.82 2kpsA5 PRO 8 HD3 0.08 0.28 -0.51 -0.04 3.65 3.46 2kpsA5 ILE 9 H 0.09 0.04 0.24 -0.55 8.25 8.07 2kpsA5 ILE 9 HA 0.10 0.12 0.44 -0.75 4.18 4.09 2kpsA5 ILE 9 HB 0.08 -0.06 -0.03 -0.04 1.89 1.84 2kpsA5 ILE 9 HG12 0.10 -0.01 -0.09 -0.04 1.49 1.45 2kpsA5 ILE 9 HG13 0.08 0.22 0.07 -0.04 1.21 1.55 2kpsA5 ILE 9 HG23 0.12 0.01 -0.21 -0.04 0.93 0.81 2kpsA5 ILE 9 HD13 0.08 -0.02 -0.11 -0.04 0.88 0.79 2kpsA5 VAL 10 H 0.14 0.23 0.11 -0.55 8.24 8.17 2kpsA5 VAL 10 HA 0.07 0.13 0.75 -0.75 4.13 4.32 2kpsA5 VAL 10 HB 0.14 0.06 0.17 -0.04 2.12 2.45 2kpsA5 VAL 10 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.89 2kpsA5 VAL 10 HG23 0.06 0.03 -0.04 -0.04 0.95 0.96 2kpsA5 LEU 11 H 0.08 0.26 0.12 -0.55 8.37 8.28 2kpsA5 LEU 11 HA 0.22 0.08 0.84 -0.75 4.35 4.74 2kpsA5 LEU 11 HB2 0.03 0.02 -0.04 -0.04 1.64 1.61 2kpsA5 LEU 11 HB3 0.05 0.02 -0.08 -0.04 1.64 1.59 2kpsA5 LEU 11 HG 0.10 0.04 -0.17 -0.04 1.64 1.57 2kpsA5 LEU 11 HD13 -0.06 0.01 -0.17 -0.04 0.93 0.66 2kpsA5 LEU 11 HD23 0.12 -0.00 -0.15 -0.04 0.89 0.81 2kpsA5 ARG 12 H 0.27 0.05 0.17 -0.55 8.46 8.39 2kpsA5 ARG 12 HA 0.06 0.25 0.85 -0.75 4.34 4.76 2kpsA5 ARG 12 HB2 0.02 0.04 0.02 -0.04 1.90 1.94 2kpsA5 ARG 12 HB3 0.02 0.05 -0.08 -0.04 1.80 1.75 2kpsA5 ARG 12 HG2 0.10 -0.03 0.03 -0.04 1.67 1.73 2kpsA5 ARG 12 HG3 0.12 0.00 -0.01 -0.04 1.67 1.74 2kpsA5 ARG 12 HD2 -0.40 0.02 -0.04 -0.04 3.22 2.76 2kpsA5 ARG 12 HD3 -0.12 0.01 -0.05 -0.04 3.22 3.02 2kpsA5 ASN 13 H 0.31 0.00 0.18 -0.55 8.53 8.47 2kpsA5 ASN 13 HA 0.14 0.12 0.27 -0.75 4.76 4.53 2kpsA5 ASN 13 HB2 0.26 0.06 0.29 -0.04 2.88 3.46 2kpsA5 ASN 13 HB3 0.14 -0.08 0.12 -0.04 2.79 2.93 2kpsA5 ASN 13 HD21 0.17 -0.10 0.07 -0.04 7.03 7.13 2kpsA5 ASN 13 HD22 0.46 0.08 0.02 -0.04 7.74 8.26 2kpsA5 LEU 14 H 0.09 0.28 -1.54 -0.55 8.37 6.66 2kpsA5 LEU 14 HA 0.07 0.19 0.53 -0.75 4.35 4.39 2kpsA5 LEU 14 HB2 0.05 0.02 -0.03 -0.04 1.64 1.64 2kpsA5 LEU 14 HB3 0.05 0.18 -0.19 -0.04 1.64 1.64 2kpsA5 LEU 14 HG 0.08 -0.19 -0.36 -0.04 1.64 1.13 2kpsA5 LEU 14 HD13 0.02 -0.00 -0.15 -0.04 0.93 0.76 2kpsA5 LEU 14 HD23 0.08 0.03 -0.24 -0.04 0.89 0.72 2kpsA5 PRO 15 HA 0.03 0.00 0.39 -0.51 4.44 4.35 2kpsA5 PRO 15 HB2 0.03 -0.07 0.03 -0.04 2.28 2.23 2kpsA5 PRO 15 HB3 0.02 0.00 0.12 -0.04 2.02 2.13 2kpsA5 PRO 15 HG2 0.03 0.16 0.11 -0.04 2.03 2.29 2kpsA5 PRO 15 HG3 0.03 -0.06 0.15 -0.04 2.03 2.11 2kpsA5 PRO 15 HD2 0.05 0.10 0.19 -0.04 3.68 3.98 2kpsA5 PRO 15 HD3 0.05 0.33 0.32 -0.04 3.65 4.30 2kpsA5 GLU 16 H 0.02 0.11 0.21 -0.55 8.60 8.40 2kpsA5 GLU 16 HA 0.02 0.17 0.46 -0.75 4.29 4.18 2kpsA5 GLU 16 HB2 0.01 -0.04 0.10 -0.04 2.09 2.11 2kpsA5 GLU 16 HB3 0.01 0.02 0.14 -0.04 1.99 2.11 2kpsA5 GLU 16 HG2 0.01 0.07 0.10 -0.04 2.34 2.48 2kpsA5 GLU 16 HG3 0.01 -0.04 0.15 -0.04 2.34 2.42 2kpsA5 ASP 17 H 0.02 -0.06 -0.63 -0.55 8.40 7.18 2kpsA5 ASP 17 HA 0.01 0.16 0.69 -0.75 4.63 4.74 2kpsA5 ASP 17 HB2 0.02 -0.02 -0.01 -0.04 2.71 2.65 2kpsA5 ASP 17 HB3 0.01 0.01 0.14 -0.04 2.70 2.82 2kpsA5 LEU 18 H 0.02 0.76 -0.21 -0.55 8.37 8.39 2kpsA5 LEU 18 HA 0.03 0.02 0.77 -0.75 4.35 4.41 2kpsA5 LEU 18 HB2 0.03 -0.07 -0.19 -0.04 1.64 1.38 2kpsA5 LEU 18 HB3 0.04 0.02 -0.01 -0.04 1.64 1.65 2kpsA5 LEU 18 HG 0.05 0.08 -0.18 -0.04 1.64 1.55 2kpsA5 LEU 18 HD13 0.04 0.01 -0.28 -0.04 0.93 0.65 2kpsA5 LEU 18 HD23 0.06 -0.00 -0.17 -0.04 0.89 0.74 2kpsA5 VAL 19 H 0.03 0.39 0.12 -0.55 8.24 8.23 2kpsA5 VAL 19 HA 0.02 0.13 0.60 -0.75 4.13 4.12 2kpsA5 VAL 19 HB 0.00 -0.03 0.10 -0.04 2.12 2.16 2kpsA5 VAL 19 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 2kpsA5 VAL 19 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.69 2kpsA5 LEU 20 H -0.01 0.17 0.13 -0.55 8.37 8.12 2kpsA5 LEU 20 HA -0.03 0.17 0.76 -0.75 4.35 4.49 2kpsA5 LEU 20 HB2 -0.10 0.04 -0.05 -0.04 1.64 1.49 2kpsA5 LEU 20 HB3 -0.07 0.02 0.07 -0.04 1.64 1.62 2kpsA5 LEU 20 HG -0.16 -0.28 -0.30 -0.04 1.64 0.86 2kpsA5 LEU 20 HD13 -0.59 0.05 -0.09 -0.04 0.93 0.26 2kpsA5 LEU 20 HD23 -0.27 0.01 -0.17 -0.04 0.89 0.42 2kpsA5 GLU 21 H -0.02 0.38 0.21 -0.55 8.60 8.63 2kpsA5 GLU 21 HA -0.00 0.16 0.73 -0.75 4.29 4.43 2kpsA5 GLU 21 HB2 0.02 -0.00 0.12 -0.04 2.09 2.19 2kpsA5 GLU 21 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.92 2kpsA5 GLU 21 HG2 0.04 0.07 -0.01 -0.04 2.34 2.40 2kpsA5 GLU 21 HG3 0.04 0.04 -0.10 -0.04 2.34 2.27 2kpsA5 LYS 22 H -0.09 -0.00 -0.17 -0.55 8.42 7.61 2kpsA5 LYS 22 HA -0.00 0.04 0.26 -0.75 4.32 3.86 2kpsA5 LYS 22 HB2 0.03 -0.03 -0.08 -0.04 1.87 1.75 2kpsA5 LYS 22 HB3 0.03 0.19 0.34 -0.04 1.79 2.32 2kpsA5 LYS 22 HG2 0.03 -0.13 -0.18 -0.04 1.46 1.14 2kpsA5 LYS 22 HG3 0.07 0.03 -0.06 -0.04 1.46 1.47 2kpsA5 LYS 22 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.66 2kpsA5 LYS 22 HD3 0.03 0.16 -0.10 -0.04 1.68 1.73 2kpsA5 LYS 22 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 2kpsA5 LYS 22 HE3 0.06 -0.08 -0.01 -0.04 2.99 2.92 2kpsA5 PRO 23 HA -0.51 0.12 0.43 -0.51 4.44 3.97 2kpsA5 PRO 23 HB2 0.00 0.06 -0.18 -0.04 2.28 2.12 2kpsA5 PRO 23 HB3 -0.12 0.02 -0.06 -0.04 2.02 1.83 2kpsA5 PRO 23 HG2 0.09 -0.01 0.08 -0.04 2.03 2.15 2kpsA5 PRO 23 HG3 -0.00 0.11 0.02 -0.04 2.03 2.11 2kpsA5 PRO 23 HD2 0.08 0.11 0.16 -0.04 3.68 3.98 2kpsA5 PRO 23 HD3 -0.03 0.13 0.10 -0.04 3.65 3.81 2kpsA5 LEU 24 H 0.06 0.04 0.02 -0.55 8.37 7.95 2kpsA5 LEU 24 HA 0.03 -0.03 0.26 -0.75 4.35 3.86 2kpsA5 LEU 24 HB2 0.08 -0.02 -0.44 -0.04 1.64 1.21 2kpsA5 LEU 24 HB3 0.09 0.13 0.37 -0.04 1.64 2.19 2kpsA5 LEU 24 HG 0.03 0.01 0.01 -0.04 1.64 1.65 2kpsA5 LEU 24 HD13 0.00 0.00 -0.17 -0.04 0.93 0.72 2kpsA5 LEU 24 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 2kpsA5 PRO 25 HA 0.06 0.10 0.24 -0.51 4.44 4.33 2kpsA5 PRO 25 HB2 0.05 -0.24 0.20 -0.04 2.28 2.25 2kpsA5 PRO 25 HB3 0.07 0.21 0.12 -0.04 2.02 2.38 2kpsA5 PRO 25 HG2 0.19 0.01 0.00 -0.04 2.03 2.20 2kpsA5 PRO 25 HG3 0.11 0.01 0.05 -0.04 2.03 2.16 2kpsA5 PRO 25 HD2 0.02 0.14 0.10 -0.04 3.68 3.90 2kpsA5 PRO 25 HD3 0.13 -0.07 0.17 -0.04 3.65 3.83 2kpsA5 GLU 26 H 0.00 0.05 0.07 -0.55 8.60 8.18 2kpsA5 GLU 26 HA -0.02 0.00 0.33 -0.75 4.29 3.85 2kpsA5 GLU 26 HB2 -0.01 0.13 -0.20 -0.04 2.09 1.96 2kpsA5 GLU 26 HB3 -0.02 -0.01 0.11 -0.04 1.99 2.03 2kpsA5 GLU 26 HG2 -0.04 0.06 0.07 -0.04 2.34 2.39 2kpsA5 GLU 26 HG3 -0.05 -0.10 -0.06 -0.04 2.34 2.09 2kpsA5 VAL 27 H -0.01 -0.01 -0.17 -0.55 8.24 7.51 2kpsA5 VAL 27 HA -0.03 0.19 0.67 -0.75 4.13 4.19 2kpsA5 VAL 27 HB -0.03 -0.06 0.03 -0.04 2.12 2.01 2kpsA5 VAL 27 HG13 -0.10 -0.00 -0.18 -0.04 0.97 0.65 2kpsA5 VAL 27 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 2kpsA5 SER 28 H -0.06 0.24 0.16 -0.55 8.46 8.25 2kpsA5 SER 28 HA -0.06 0.11 0.77 -0.75 4.49 4.56 2kpsA5 SER 28 HB2 -0.04 0.04 -0.03 -0.04 3.95 3.88 2kpsA5 SER 28 HB3 -0.05 -0.00 0.16 -0.04 3.93 4.00 2kpsA5 VAL 29 H -0.10 0.23 0.13 -0.55 8.24 7.96 2kpsA5 VAL 29 HA -0.16 0.12 0.80 -0.75 4.13 4.14 2kpsA5 VAL 29 HB -0.23 -0.02 -0.03 -0.04 2.12 1.81 2kpsA5 VAL 29 HG13 -0.37 0.02 -0.16 -0.04 0.97 0.43 2kpsA5 VAL 29 HG23 -0.12 0.02 0.07 -0.04 0.95 0.88 2kpsA5 THR 30 H -0.11 0.15 0.04 -0.55 8.28 7.82 2kpsA5 THR 30 HA -0.06 0.16 0.51 -0.75 4.39 4.24 2kpsA5 THR 30 HB -0.06 -0.05 0.13 -0.04 4.32 4.29 2kpsA5 THR 30 HG23 -0.04 0.01 0.05 -0.04 1.22 1.20 2kpsA5 ILE 31 H -0.08 0.49 -0.59 -0.55 8.25 7.52 2kpsA5 ILE 31 HA -0.04 0.14 0.79 -0.75 4.18 4.32 2kpsA5 ILE 31 HB -0.05 -0.01 -0.10 -0.04 1.89 1.68 2kpsA5 ILE 31 HG12 -0.04 0.02 -0.06 -0.04 1.49 1.36 2kpsA5 ILE 31 HG13 -0.10 -0.20 -0.45 -0.04 1.21 0.42 2kpsA5 ILE 31 HG23 0.00 0.02 0.03 -0.04 0.93 0.94 2kpsA5 ILE 31 HD13 -0.07 0.06 -0.02 -0.04 0.88 0.81 2kpsA5 ARG 32 H -0.06 0.21 0.14 -0.55 8.46 8.20 2kpsA5 ARG 32 HA -0.05 0.12 0.81 -0.75 4.34 4.47 2kpsA5 ARG 32 HB2 -0.06 0.02 -0.17 -0.04 1.90 1.64 2kpsA5 ARG 32 HB3 -0.11 -0.02 0.05 -0.04 1.80 1.68 2kpsA5 ARG 32 HG2 -0.08 -0.03 -0.03 -0.04 1.67 1.48 2kpsA5 ARG 32 HG3 -0.09 0.15 -0.00 -0.04 1.67 1.69 2kpsA5 ARG 32 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.15 2kpsA5 ARG 32 HD3 -0.04 0.05 0.09 -0.04 3.22 3.27 2kpsA5 ALA 33 H -0.05 0.15 0.08 -0.55 8.40 8.04 2kpsA5 ALA 33 HA -0.09 0.10 0.65 -0.75 4.34 4.25 2kpsA5 ALA 33 HB3 0.04 -0.00 -0.01 -0.04 1.41 1.40 2kpsA5 TYR 34 H 0.18 0.05 0.11 -0.55 8.29 8.08 2kpsA5 TYR 34 HA 0.01 0.23 0.53 -0.75 4.56 4.57 2kpsA5 TYR 34 HB2 0.01 -0.10 0.12 -0.04 3.06 3.05 2kpsA5 TYR 34 HB3 0.01 -0.01 0.06 -0.04 2.98 3.00 2kpsA5 TYR 34 HD2 0.01 -0.04 0.04 -0.04 7.15 7.13 2kpsA5 TYR 34 HE2 0.01 0.04 -0.00 -0.04 6.85 6.86 2kpsA5 PRO 35 HA 0.04 0.13 0.29 -0.51 4.44 4.39 2kpsA5 PRO 35 HB2 0.06 -0.07 0.11 -0.04 2.28 2.34 2kpsA5 PRO 35 HB3 0.04 0.09 0.04 -0.04 2.02 2.15 2kpsA5 PRO 35 HG2 0.05 0.06 0.09 -0.04 2.03 2.19 2kpsA5 PRO 35 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 2kpsA5 PRO 35 HD2 0.17 0.07 0.20 -0.04 3.68 4.07 2kpsA5 PRO 35 HD3 0.04 0.23 0.22 -0.04 3.65 4.10 2kpsA5 GLU 36 H 0.09 0.12 -0.18 -0.55 8.60 8.08 2kpsA5 GLU 36 HA 0.03 0.10 0.36 -0.75 4.29 4.03 2kpsA5 GLU 36 HB2 0.05 -0.10 0.08 -0.04 2.09 2.08 2kpsA5 GLU 36 HB3 0.02 0.07 0.01 -0.04 1.99 2.05 2kpsA5 GLU 36 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 2kpsA5 GLU 36 HG3 0.04 -0.05 0.07 -0.04 2.34 2.36 2kpsA5 ILE 37 H 0.09 0.08 -0.14 -0.55 8.25 7.73 2kpsA5 ILE 37 HA 0.05 0.06 0.32 -0.75 4.18 3.85 2kpsA5 ILE 37 HB 0.10 0.05 0.03 -0.04 1.89 2.03 2kpsA5 ILE 37 HG12 0.06 0.07 0.04 -0.04 1.49 1.62 2kpsA5 ILE 37 HG13 0.10 -0.07 0.08 -0.04 1.21 1.28 2kpsA5 ILE 37 HG23 0.06 -0.00 -0.04 -0.04 0.93 0.91 2kpsA5 ILE 37 HD13 0.16 -0.05 0.05 -0.04 0.88 1.00 2kpsA5 LEU 38 H 0.06 0.31 -0.68 -0.55 8.37 7.51 2kpsA5 LEU 38 HA 0.04 0.05 0.55 -0.75 4.35 4.23 2kpsA5 LEU 38 HB2 0.03 0.07 0.01 -0.04 1.64 1.71 2kpsA5 LEU 38 HB3 0.02 -0.02 0.06 -0.04 1.64 1.66 2kpsA5 LEU 38 HG 0.04 0.03 -0.28 -0.04 1.64 1.39 2kpsA5 LEU 38 HD13 0.00 -0.03 -0.21 -0.04 0.93 0.65 2kpsA5 LEU 38 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 2kpsA5 ASN 39 H 0.04 0.50 -0.22 -0.55 8.53 8.30 2kpsA5 ASN 39 HA 0.02 0.05 0.61 -0.75 4.76 4.69 2kpsA5 ASN 39 HB2 0.03 -0.06 0.08 -0.04 2.88 2.88 2kpsA5 ASN 39 HB3 0.02 0.01 0.21 -0.04 2.79 2.98 2kpsA5 ASN 39 HD21 0.02 -0.01 -0.09 -0.04 7.03 6.91 2kpsA5 ASN 39 HD22 0.01 -0.03 -0.06 -0.04 7.74 7.62 2kpsA5 ASN 40 H 0.02 0.29 -0.03 -0.55 8.53 8.27 2kpsA5 ASN 40 HA 0.02 0.14 0.62 -0.75 4.76 4.78 2kpsA5 ASN 40 HB2 0.02 0.01 0.09 -0.04 2.88 2.96 2kpsA5 ASN 40 HB3 0.02 -0.02 0.17 -0.04 2.79 2.92 2kpsA5 ASN 40 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 2kpsA5 ASN 40 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 2kpsA5 LEU 41 H 0.02 0.31 -0.66 -0.55 8.37 7.50 2kpsA5 LEU 41 HA 0.03 0.08 0.85 -0.75 4.35 4.55 2kpsA5 LEU 41 HB2 0.04 0.43 0.14 -0.04 1.64 2.20 2kpsA5 LEU 41 HB3 0.04 -0.06 -0.06 -0.04 1.64 1.51 2kpsA5 LEU 41 HG 0.05 -0.07 -0.05 -0.04 1.64 1.52 2kpsA5 LEU 41 HD13 0.04 -0.05 -0.06 -0.04 0.93 0.82 2kpsA5 LEU 41 HD23 0.03 0.00 -0.00 -0.04 0.89 0.88 2kpsA5 THR 42 H 0.03 0.20 0.13 -0.55 8.28 8.09 2kpsA5 THR 42 HA 0.03 0.21 0.91 -0.75 4.39 4.78 2kpsA5 THR 42 HB 0.02 0.12 -0.06 -0.04 4.32 4.36 2kpsA5 THR 42 HG23 0.02 -0.01 0.02 -0.04 1.22 1.20 2kpsA5 LYS 43 H 0.03 0.25 0.16 -0.55 8.42 8.30 2kpsA5 LYS 43 HA 0.05 0.05 0.36 -0.75 4.32 4.02 2kpsA5 LYS 43 HB2 0.03 -0.02 0.13 -0.04 1.87 1.96 2kpsA5 LYS 43 HB3 0.04 0.10 0.07 -0.04 1.79 1.96 2kpsA5 LYS 43 HG2 0.03 0.01 0.07 -0.04 1.46 1.53 2kpsA5 LYS 43 HG3 0.03 -0.04 0.14 -0.04 1.46 1.54 2kpsA5 LYS 43 HD2 0.03 -0.01 0.07 -0.04 1.69 1.74 2kpsA5 LYS 43 HD3 0.03 0.13 0.06 -0.04 1.68 1.86 2kpsA5 LYS 43 HE2 0.02 -0.02 0.04 -0.04 2.99 3.00 2kpsA5 LYS 43 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 2kpsA5 GLU 44 H 0.03 -0.02 -0.44 -0.55 8.60 7.62 2kpsA5 GLU 44 HA 0.03 0.10 0.33 -0.75 4.29 4.00 2kpsA5 GLU 44 HB2 0.02 -0.04 -0.02 -0.04 2.09 2.01 2kpsA5 GLU 44 HB3 0.02 0.03 0.04 -0.04 1.99 2.05 2kpsA5 GLU 44 HG2 0.02 0.06 0.02 -0.04 2.34 2.41 2kpsA5 GLU 44 HG3 0.02 -0.10 0.03 -0.04 2.34 2.26 2kpsA5 GLN 45 H 0.03 0.67 -0.30 -0.55 8.47 8.32 2kpsA5 GLN 45 HA 0.03 0.07 0.59 -0.75 4.36 4.30 2kpsA5 GLN 45 HB2 0.03 0.04 0.19 -0.04 2.15 2.38 2kpsA5 GLN 45 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 2kpsA5 GLN 45 HG2 0.02 0.02 0.03 -0.04 2.40 2.43 2kpsA5 GLN 45 HG3 0.02 -0.06 -0.01 -0.04 2.39 2.30 2kpsA5 GLN 45 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 2kpsA5 GLN 45 HE22 0.02 0.15 0.07 -0.04 7.69 7.88 2kpsA5 ILE 46 H 0.05 0.10 -0.03 -0.55 8.25 7.82 2kpsA5 ILE 46 HA 0.08 -0.07 0.40 -0.75 4.18 3.84 2kpsA5 ILE 46 HB 0.08 0.15 0.14 -0.04 1.89 2.21 2kpsA5 ILE 46 HG12 0.06 -0.01 -0.01 -0.04 1.49 1.49 2kpsA5 ILE 46 HG13 0.07 -0.03 -0.02 -0.04 1.21 1.19 2kpsA5 ILE 46 HG23 0.16 -0.02 -0.16 -0.04 0.93 0.88 2kpsA5 ILE 46 HD13 0.10 -0.01 -0.05 -0.04 0.88 0.87 2kpsA5 SER 47 H 0.07 0.36 0.39 -0.55 8.46 8.73 2kpsA5 SER 47 HA 0.09 0.11 0.72 -0.75 4.49 4.66 2kpsA5 SER 47 HB2 0.03 0.06 0.21 -0.04 3.95 4.21 2kpsA5 SER 47 HB3 0.04 -0.15 0.27 -0.04 3.93 4.05 2kpsA5 LEU 48 H 0.15 0.29 0.18 -0.55 8.37 8.44 2kpsA5 LEU 48 HA 0.24 0.05 0.74 -0.75 4.35 4.62 2kpsA5 LEU 48 HB2 0.14 0.10 -0.01 -0.04 1.64 1.83 2kpsA5 LEU 48 HB3 0.16 -0.07 -0.08 -0.04 1.64 1.61 2kpsA5 LEU 48 HG 0.20 0.11 -0.54 -0.04 1.64 1.37 2kpsA5 LEU 48 HD13 0.11 0.03 -0.19 -0.04 0.93 0.84 2kpsA5 LEU 48 HD23 0.17 -0.02 -0.06 -0.04 0.89 0.93 2kpsA5 TRP 49 H 0.28 0.22 -0.03 -0.55 7.97 7.90 2kpsA5 TRP 49 HA 0.09 0.18 0.63 -0.75 4.62 4.76 2kpsA5 TRP 49 HB2 0.07 0.11 -0.01 -0.04 3.23 3.36 2kpsA5 TRP 49 HB3 0.13 0.02 -0.16 -0.04 3.23 3.18 2kpsA5 TRP 49 HD1 0.05 0.03 0.11 -0.04 7.22 7.36 2kpsA5 TRP 49 HE1 0.02 -0.19 0.04 -0.04 10.20 10.02 2kpsA5 TRP 49 HE3 0.14 0.07 -0.08 -0.04 7.59 7.69 2kpsA5 TRP 49 HZ2 -0.05 -0.06 -0.04 -0.04 7.44 7.26 2kpsA5 TRP 49 HZ3 -0.32 0.03 -0.04 -0.04 7.13 6.76 2kpsA5 TRP 49 HH2 -0.16 0.00 -0.03 -0.04 7.19 6.95 2kpsA5 ILE 50 H 0.09 0.36 0.23 -0.55 8.25 8.38 2kpsA5 ILE 50 HA -0.33 0.16 0.88 -0.75 4.18 4.14 2kpsA5 ILE 50 HB 0.04 -0.02 0.01 -0.04 1.89 1.88 2kpsA5 ILE 50 HG12 0.03 0.05 -0.20 -0.04 1.49 1.32 2kpsA5 ILE 50 HG13 0.06 -0.11 -0.29 -0.04 1.21 0.83 2kpsA5 ILE 50 HG23 0.03 0.03 -0.26 -0.04 0.93 0.68 2kpsA5 ILE 50 HD13 0.13 0.02 -0.19 -0.04 0.88 0.80 2kpsA5 ASP 51 H -0.41 0.29 0.14 -0.55 8.40 7.87 2kpsA5 ASP 51 HA -0.13 0.03 0.78 -0.75 4.63 4.55 2kpsA5 ASP 51 HB2 -0.17 -0.00 0.10 -0.04 2.71 2.59 2kpsA5 ASP 51 HB3 -0.75 0.04 0.06 -0.04 2.70 2.00 2kpsA5 ALA 52 H 0.07 0.11 0.04 -0.55 8.40 8.07 2kpsA5 ALA 52 HA 0.03 0.20 0.58 -0.75 4.34 4.40 2kpsA5 ALA 52 HB3 0.10 -0.02 -0.21 -0.04 1.41 1.24 2kpsA5 THR 53 H 0.03 -0.01 -0.32 -0.55 8.28 7.43 2kpsA5 THR 53 HA 0.05 0.18 0.64 -0.75 4.39 4.49 2kpsA5 THR 53 HB 0.08 -0.05 0.10 -0.04 4.32 4.41 2kpsA5 THR 53 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.18 2kpsA5 GLY 54 H 0.02 0.13 0.20 -0.55 8.43 8.23 2kpsA5 GLY 54 HA2 0.00 -0.02 0.30 -0.51 4.01 3.78 2kpsA5 GLY 54 HA3 -0.01 0.07 0.46 -0.51 4.01 4.02 2kpsA5 LYS 55 H 0.01 0.15 -0.07 -0.55 8.42 7.96 2kpsA5 LYS 55 HA -0.06 0.10 0.79 -0.75 4.32 4.40 2kpsA5 LYS 55 HB2 0.04 0.21 -0.05 -0.04 1.87 2.03 2kpsA5 LYS 55 HB3 0.06 0.04 -0.14 -0.04 1.79 1.70 2kpsA5 LYS 55 HG2 0.02 -0.03 -0.13 -0.04 1.46 1.28 2kpsA5 LYS 55 HG3 -0.08 -0.01 -0.07 -0.04 1.46 1.25 2kpsA5 LYS 55 HD2 -0.05 0.11 -0.65 -0.04 1.69 1.06 2kpsA5 LYS 55 HD3 -0.01 -0.11 -0.55 -0.04 1.68 0.97 2kpsA5 LYS 55 HE2 -0.09 -0.03 -0.07 -0.04 2.99 2.77 2kpsA5 LYS 55 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 2kpsA5 ALA 56 H -0.04 0.14 0.07 -0.55 8.40 8.02 2kpsA5 ALA 56 HA 0.03 0.07 0.59 -0.75 4.34 4.28 2kpsA5 ALA 56 HB3 0.03 -0.00 0.06 -0.04 1.41 1.45 2kpsA5 VAL 57 H 0.05 0.04 0.12 -0.55 8.24 7.90 2kpsA5 VAL 57 HA 0.07 0.08 0.37 -0.75 4.13 3.90 2kpsA5 VAL 57 HB 0.04 -0.02 0.08 -0.04 2.12 2.18 2kpsA5 VAL 57 HG13 0.03 0.06 0.09 -0.04 0.97 1.12 2kpsA5 VAL 57 HG23 0.04 -0.01 0.04 -0.04 0.95 0.98 2kpsA5 GLY 58 H 0.04 0.21 0.28 -0.55 8.43 8.42 2kpsA5 GLY 58 HA2 -0.02 -0.00 0.34 -0.51 4.01 3.82 2kpsA5 GLY 58 HA3 -0.04 0.15 0.85 -0.51 4.01 4.46 2kpsA5 GLU 59 H -0.35 0.21 0.15 -0.55 8.60 8.06 2kpsA5 GLU 59 HA -0.14 0.32 0.95 -0.75 4.29 4.66 2kpsA5 GLU 59 HB2 -0.13 0.02 -0.03 -0.04 2.09 1.91 2kpsA5 GLU 59 HB3 -0.09 -0.01 -0.13 -0.04 1.99 1.72 2kpsA5 GLU 59 HG2 -0.16 -0.09 0.08 -0.04 2.34 2.13 2kpsA5 GLU 59 HG3 -0.21 0.01 0.08 -0.04 2.34 2.19 2kpsA5 HIS 60 H -0.17 0.35 0.21 -0.55 8.41 8.26 2kpsA5 HIS 60 HA -0.08 0.08 0.76 -0.75 4.63 4.63 2kpsA5 HIS 60 HB2 -0.09 0.01 -0.07 -0.04 3.26 3.07 2kpsA5 HIS 60 HB3 -0.07 0.06 0.03 -0.04 3.20 3.18 2kpsA5 HIS 60 HD2 -0.02 0.10 -0.32 -0.04 6.97 6.69 2kpsA5 HIS 60 HE1 -0.02 -0.05 0.01 -0.04 7.75 7.66 2kpsA5 THR 61 H 0.01 0.10 0.16 -0.55 8.28 8.01 2kpsA5 THR 61 HA -0.12 0.21 0.68 -0.75 4.39 4.41 2kpsA5 THR 61 HB -0.02 -0.02 0.10 -0.04 4.32 4.33 2kpsA5 THR 61 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.03 2kpsA5 VAL 62 H -0.09 0.64 0.39 -0.55 8.24 8.62 2kpsA5 VAL 62 HA -0.04 0.12 0.87 -0.75 4.13 4.33 2kpsA5 VAL 62 HB -0.02 -0.02 -0.03 -0.04 2.12 2.02 2kpsA5 VAL 62 HG13 -0.07 0.04 -0.29 -0.04 0.97 0.61 2kpsA5 VAL 62 HG23 0.04 0.04 -0.05 -0.04 0.95 0.95 2kpsA5 LYS 63 H -0.02 0.17 0.15 -0.55 8.42 8.16 2kpsA5 LYS 63 HA 0.01 0.11 0.69 -0.75 4.32 4.38 2kpsA5 LYS 63 HB2 0.02 -0.03 0.10 -0.04 1.87 1.92 2kpsA5 LYS 63 HB3 0.06 0.09 -0.01 -0.04 1.79 1.88 2kpsA5 LYS 63 HG2 0.01 0.04 -0.07 -0.04 1.46 1.39 2kpsA5 LYS 63 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.40 2kpsA5 LYS 63 HD2 0.04 0.03 -0.02 -0.04 1.69 1.69 2kpsA5 LYS 63 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 2kpsA5 LYS 63 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 2kpsA5 LYS 63 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2kpsA5 ILE 64 H 0.04 0.26 0.22 -0.55 8.25 8.22 2kpsA5 ILE 64 HA 0.06 0.04 0.53 -0.75 4.18 4.06 2kpsA5 ILE 64 HB 0.07 0.03 0.18 -0.04 1.89 2.13 2kpsA5 ILE 64 HG12 0.01 0.10 0.13 -0.04 1.49 1.69 2kpsA5 ILE 64 HG13 0.01 0.01 -0.05 -0.04 1.21 1.14 2kpsA5 ILE 64 HG23 0.15 -0.02 -0.09 -0.04 0.93 0.93 2kpsA5 ILE 64 HD13 0.06 0.00 -0.18 -0.04 0.88 0.71 2kpsA5 TYR 65 H 0.08 0.35 0.28 -0.55 8.29 8.44 2kpsA5 TYR 65 HA 0.08 0.13 0.57 -0.75 4.56 4.59 2kpsA5 TYR 65 HB2 -0.30 -0.05 0.14 -0.04 3.06 2.82 2kpsA5 TYR 65 HB3 -0.25 0.10 0.22 -0.04 2.98 3.01 2kpsA5 TYR 65 HD2 0.11 -0.02 0.02 -0.04 7.15 7.22 2kpsA5 TYR 65 HE2 0.06 -0.02 -0.02 -0.04 6.85 6.82 2kpsA5 TRP 66 H 0.51 0.27 -0.74 -0.55 7.97 7.47 2kpsA5 TRP 66 HA 0.04 0.14 0.48 -0.75 4.62 4.52 2kpsA5 TRP 66 HB2 0.01 0.04 0.05 -0.04 3.23 3.29 2kpsA5 TRP 66 HB3 -0.01 -0.04 0.03 -0.04 3.23 3.17 2kpsA5 TRP 66 HD1 -0.01 0.00 -0.18 -0.04 7.22 6.99 2kpsA5 TRP 66 HE1 -0.02 -0.07 -0.15 -0.04 10.20 9.92 2kpsA5 TRP 66 HE3 -0.09 0.21 0.13 -0.04 7.59 7.81 2kpsA5 TRP 66 HZ2 -0.03 -0.05 -0.09 -0.04 7.44 7.23 2kpsA5 TRP 66 HZ3 -0.07 0.01 0.04 -0.04 7.13 7.07 2kpsA5 TRP 66 HH2 -0.04 -0.02 -0.01 -0.04 7.19 7.07 2kpsA5 GLN 67 H -0.05 0.64 0.34 -0.55 8.47 8.85 2kpsA5 GLN 67 HA -0.78 0.09 0.75 -0.75 4.36 3.67 2kpsA5 GLN 67 HB2 -0.22 0.11 -0.14 -0.04 2.15 1.85 2kpsA5 GLN 67 HB3 -0.10 -0.05 0.01 -0.04 2.02 1.84 2kpsA5 GLN 67 HG2 -0.44 0.06 0.07 -0.04 2.40 2.04 2kpsA5 GLN 67 HG3 -0.13 -0.04 -0.02 -0.04 2.39 2.15 2kpsA5 GLN 67 HE21 -0.07 -0.02 -0.13 -0.04 6.97 6.70 2kpsA5 GLN 67 HE22 -0.08 -0.01 -0.27 -0.04 7.69 7.29 2kpsA5 LEU 68 H -0.30 0.28 0.19 -0.55 8.37 8.00 2kpsA5 LEU 68 HA -0.02 0.21 0.75 -0.75 4.35 4.54 2kpsA5 LEU 68 HB2 0.06 -0.10 0.00 -0.04 1.64 1.56 2kpsA5 LEU 68 HB3 0.09 0.07 -0.02 -0.04 1.64 1.74 2kpsA5 LEU 68 HG 0.01 0.00 -0.28 -0.04 1.64 1.34 2kpsA5 LEU 68 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 2kpsA5 LEU 68 HD23 0.34 -0.00 -0.11 -0.04 0.89 1.07 2kpsA5 PRO 69 HA -0.02 0.13 0.43 -0.51 4.44 4.47 2kpsA5 PRO 69 HB2 0.00 0.01 0.12 -0.04 2.28 2.38 2kpsA5 PRO 69 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 2kpsA5 PRO 69 HG2 0.02 0.01 -0.12 -0.04 2.03 1.91 2kpsA5 PRO 69 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 2kpsA5 PRO 69 HD2 0.03 0.06 0.15 -0.04 3.68 3.87 2kpsA5 PRO 69 HD3 0.01 0.19 0.14 -0.04 3.65 3.95 2kpsA5 ALA 70 H 0.02 -0.05 -0.80 -0.55 8.40 7.03 2kpsA5 ALA 70 HA 0.05 0.09 0.51 -0.75 4.34 4.23 2kpsA5 ALA 70 HB3 0.08 -0.01 0.00 -0.04 1.41 1.44 2kpsA5 GLY 71 H 0.08 0.06 0.07 -0.55 8.43 8.09 2kpsA5 GLY 71 HA2 0.04 0.26 0.75 -0.51 4.01 4.54 2kpsA5 GLY 71 HA3 0.05 -0.01 0.36 -0.51 4.01 3.91 2kpsA5 ILE 72 H 0.09 0.05 -0.30 -0.55 8.25 7.55 2kpsA5 ILE 72 HA 0.11 0.08 0.45 -0.75 4.18 4.07 2kpsA5 ILE 72 HB 0.06 -0.00 0.03 -0.04 1.89 1.93 2kpsA5 ILE 72 HG12 0.14 -0.03 -0.16 -0.04 1.49 1.40 2kpsA5 ILE 72 HG13 0.16 0.06 -0.42 -0.04 1.21 0.97 2kpsA5 ILE 72 HG23 0.08 -0.03 -0.08 -0.04 0.93 0.87 2kpsA5 ILE 72 HD13 0.18 -0.00 -0.16 -0.04 0.88 0.86 2kpsA5 GLU 73 H 0.05 0.12 0.13 -0.55 8.60 8.35 2kpsA5 GLU 73 HA 0.06 0.17 0.78 -0.75 4.29 4.55 2kpsA5 GLU 73 HB2 0.04 0.06 -0.05 -0.04 2.09 2.09 2kpsA5 GLU 73 HB3 0.05 0.05 -0.00 -0.04 1.99 2.04 2kpsA5 GLU 73 HG2 0.02 -0.05 0.15 -0.04 2.34 2.42 2kpsA5 GLU 73 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 2kpsA5 MET 74 H 0.07 0.19 0.08 -0.55 8.47 8.26 2kpsA5 MET 74 HA 0.07 0.05 0.57 -0.75 4.52 4.46 2kpsA5 MET 74 HB2 0.08 -0.01 0.17 -0.04 2.15 2.36 2kpsA5 MET 74 HB3 0.11 0.07 -0.00 -0.04 2.03 2.17 2kpsA5 MET 74 HG2 0.34 0.03 -0.06 -0.04 2.63 2.89 2kpsA5 MET 74 HG3 0.15 -0.01 -0.04 -0.04 2.56 2.62 2kpsA5 MET 74 HE3 0.05 -0.00 0.01 -0.04 2.10 2.13 2kpsA5 VAL 75 H -0.01 0.17 0.20 -0.55 8.24 8.06 2kpsA5 VAL 75 HA 0.00 0.12 0.66 -0.75 4.13 4.15 2kpsA5 VAL 75 HB -0.03 0.08 0.13 -0.04 2.12 2.25 2kpsA5 VAL 75 HG13 -0.02 -0.02 -0.00 -0.04 0.97 0.89 2kpsA5 VAL 75 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.90 2kpsA5 SER 76 H -0.05 0.05 0.13 -0.55 8.46 8.04 2kpsA5 SER 76 HA -0.03 0.20 0.66 -0.75 4.49 4.57 2kpsA5 SER 76 HB2 -0.08 -0.16 0.02 -0.04 3.95 3.70 2kpsA5 SER 76 HB3 -0.06 -0.03 0.11 -0.04 3.93 3.92 2kpsA5 ILE 77 H -0.06 0.18 0.05 -0.55 8.25 7.86 2kpsA5 ILE 77 HA -0.20 0.15 0.72 -0.75 4.18 4.09 2kpsA5 ILE 77 HB -0.02 0.06 -0.20 -0.04 1.89 1.68 2kpsA5 ILE 77 HG12 0.04 -0.05 -0.03 -0.04 1.49 1.42 2kpsA5 ILE 77 HG13 -0.03 0.04 -0.18 -0.04 1.21 1.00 2kpsA5 ILE 77 HG23 -0.01 -0.02 0.03 -0.04 0.93 0.89 2kpsA5 ILE 77 HD13 -0.07 0.03 0.07 -0.04 0.88 0.87 2kpsA5 PRO 78 HA -0.07 0.06 0.61 -0.51 4.44 4.54 2kpsA5 PRO 78 HB2 -0.08 0.06 0.13 -0.04 2.28 2.36 2kpsA5 PRO 78 HB3 -0.09 0.14 0.22 -0.04 2.02 2.25 2kpsA5 PRO 78 HG2 -0.16 0.01 -0.01 -0.04 2.03 1.83 2kpsA5 PRO 78 HG3 -0.17 0.04 -0.22 -0.04 2.03 1.63 2kpsA5 PRO 78 HD2 -0.32 0.10 0.18 -0.04 3.68 3.60 2kpsA5 PRO 78 HD3 -0.21 0.00 0.10 -0.04 3.65 3.50 2kpsA5 ASP 79 H -0.04 0.15 0.26 -0.55 8.40 8.22 2kpsA5 ASP 79 HA -0.02 0.14 0.88 -0.75 4.63 4.88 2kpsA5 ASP 79 HB2 -0.03 -0.04 0.02 -0.04 2.71 2.62 2kpsA5 ASP 79 HB3 -0.03 0.02 0.10 -0.04 2.70 2.75 2kpsA5 VAL 80 H -0.01 0.40 0.32 -0.55 8.24 8.40 2kpsA5 VAL 80 HA 0.00 0.14 0.83 -0.75 4.13 4.35 2kpsA5 VAL 80 HB 0.05 -0.01 -0.21 -0.04 2.12 1.90 2kpsA5 VAL 80 HG13 0.14 -0.01 -0.10 -0.04 0.97 0.95 2kpsA5 VAL 80 HG23 0.12 0.05 0.10 -0.04 0.95 1.17 2kpsA5 THR 81 H 0.00 0.30 0.23 -0.55 8.28 8.26 2kpsA5 THR 81 HA -0.33 0.22 0.85 -0.75 4.39 4.38 2kpsA5 THR 81 HB -0.05 0.00 -0.01 -0.04 4.32 4.22 2kpsA5 THR 81 HG23 -0.12 0.01 -0.23 -0.04 1.22 0.84 2kpsA5 TYR 82 H -0.51 0.29 0.23 -0.55 8.29 7.74 2kpsA5 TYR 82 HA -0.00 0.07 0.56 -0.75 4.56 4.43 2kpsA5 TYR 82 HB2 0.02 -0.03 0.22 -0.04 3.06 3.23 2kpsA5 TYR 82 HB3 0.02 0.19 -0.01 -0.04 2.98 3.14 2kpsA5 TYR 82 HD2 0.02 0.17 -0.33 -0.04 7.15 6.98 2kpsA5 TYR 82 HE2 0.03 -0.03 -0.18 -0.04 6.85 6.63 2kpsA5 THR 83 H 0.22 0.17 0.19 -0.55 8.28 8.31 2kpsA5 THR 83 HA 0.08 0.41 1.04 -0.75 4.39 5.16 2kpsA5 THR 83 HB 0.07 -0.04 0.04 -0.04 4.32 4.34 2kpsA5 THR 83 HG23 0.03 0.03 0.01 -0.04 1.22 1.25 2kpsA5 LEU 84 H 0.08 0.36 0.32 -0.55 8.37 8.59 2kpsA5 LEU 84 HA 0.08 0.10 0.93 -0.75 4.35 4.72 2kpsA5 LEU 84 HB2 0.10 -0.08 0.08 -0.04 1.64 1.69 2kpsA5 LEU 84 HB3 0.09 0.05 -0.06 -0.04 1.64 1.68 2kpsA5 LEU 84 HG 0.30 -0.02 -0.53 -0.04 1.64 1.34 2kpsA5 LEU 84 HD13 0.18 0.03 -0.21 -0.04 0.93 0.89 2kpsA5 LEU 84 HD23 0.15 0.01 -0.22 -0.04 0.89 0.80 2kpsA5 LYS 85 H 0.04 0.41 0.16 -0.55 8.42 8.48 2kpsA5 LYS 85 HA 0.03 0.08 0.89 -0.75 4.32 4.56 2kpsA5 LYS 85 HB2 0.02 0.06 -0.01 -0.04 1.87 1.90 2kpsA5 LYS 85 HB3 0.02 -0.02 -0.09 -0.04 1.79 1.66 2kpsA5 LYS 85 HG2 0.02 -0.06 -0.15 -0.04 1.46 1.23 2kpsA5 LYS 85 HG3 0.02 0.06 -0.23 -0.04 1.46 1.27 2kpsA5 LYS 85 HD2 0.01 0.04 -0.09 -0.04 1.69 1.62 2kpsA5 LYS 85 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.55 2kpsA5 LYS 85 HE2 0.01 0.03 -0.17 -0.04 2.99 2.81 2kpsA5 LYS 85 HE3 0.01 -0.03 -0.13 -0.04 2.99 2.80 2kpsA5 ALA 86 H 0.02 0.08 0.13 -0.55 8.40 8.09 2kpsA5 ALA 86 HA 0.02 0.06 0.49 -0.75 4.34 4.16 2kpsA5 ALA 86 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2kpsA5 LYS 87 H 0.02 0.42 0.03 -0.55 8.42 8.33 2kpsA5 LYS 87 HA 0.01 -0.00 0.29 -0.75 4.32 3.87 2kpsA5 LYS 87 HB2 0.01 0.04 -0.23 -0.04 1.87 1.65 2kpsA5 LYS 87 HB3 0.01 0.00 0.05 -0.04 1.79 1.81 2kpsA5 LYS 87 HG2 0.01 -0.10 -0.16 -0.04 1.46 1.17 2kpsA5 LYS 87 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.36 2kpsA5 LYS 87 HD2 0.01 0.14 0.01 -0.04 1.69 1.80 2kpsA5 LYS 87 HD3 0.01 0.02 0.04 -0.04 1.68 1.70 2kpsA5 LYS 87 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 2kpsA5 LYS 87 HE3 0.01 -0.09 0.00 -0.04 2.99 2.87 2kpsA5 GLU 88 H 0.01 0.09 0.01 -0.55 8.60 8.17 2kpsA5 GLU 88 HA 0.01 0.06 0.44 -0.75 4.29 4.04 2kpsA5 GLU 88 HB2 0.01 0.15 -0.28 -0.04 2.09 1.93 2kpsA5 GLU 88 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 2kpsA5 GLU 88 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 2kpsA5 GLU 88 HG3 0.01 0.01 -0.08 -0.04 2.34 2.24 2kpsA5 ASP 89 H 0.01 0.09 0.08 -0.55 8.40 8.03 2kpsA5 ASP 89 HA 0.01 0.14 0.44 -0.75 4.63 4.46 2kpsA5 ASP 89 HB2 0.01 -0.08 0.06 -0.04 2.71 2.67 2kpsA5 ASP 89 HB3 0.01 0.06 0.12 -0.04 2.70 2.84 2kpsA5 PRO 90 HA 0.02 0.17 0.36 -0.51 4.44 4.48 2kpsA5 PRO 90 HB2 0.03 0.09 0.12 -0.04 2.28 2.49 2kpsA5 PRO 90 HB3 0.02 0.06 0.12 -0.04 2.02 2.19 2kpsA5 PRO 90 HG2 0.03 -0.16 -0.00 -0.04 2.03 1.85 2kpsA5 PRO 90 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 2kpsA5 PRO 90 HD2 0.02 0.04 0.21 -0.04 3.68 3.91 2kpsA5 PRO 90 HD3 0.02 0.22 0.23 -0.04 3.65 4.07 2kpsA5 LEU 91 H 0.02 -0.00 -0.96 -0.55 8.37 6.88 2kpsA5 LEU 91 HA 0.01 -0.01 0.19 -0.75 4.35 3.79 2kpsA5 LEU 91 HB2 0.04 0.19 -0.09 -0.04 1.64 1.74 2kpsA5 LEU 91 HB3 0.01 -0.06 0.11 -0.04 1.64 1.66 2kpsA5 LEU 91 HG 0.01 0.10 -0.36 -0.04 1.64 1.36 2kpsA5 LEU 91 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.82 2kpsA5 LEU 91 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 2kpsA5 GLU 92 H 0.03 -0.06 -0.65 -0.55 8.60 7.38 2kpsA5 GLU 92 HA 0.05 -0.00 0.25 -0.75 4.29 3.84 2kpsA5 GLU 92 HB2 0.04 0.04 -0.10 -0.04 2.09 2.03 2kpsA5 GLU 92 HB3 0.06 0.08 0.09 -0.04 1.99 2.18 2kpsA5 GLU 92 HG2 0.03 0.03 0.00 -0.04 2.34 2.36 2kpsA5 GLU 92 HG3 0.02 -0.11 -0.14 -0.04 2.34 2.07 2kpsA5 HIS 93 H 0.10 0.06 0.35 -0.55 8.41 8.37 2kpsA5 HIS 93 HA 0.02 -0.04 0.37 -0.75 4.63 4.22 2kpsA5 HIS 93 HB2 -0.04 0.14 -0.13 -0.04 3.26 3.19 2kpsA5 HIS 93 HB3 -0.07 0.19 -0.04 -0.04 3.20 3.24 2kpsA5 HIS 93 HD2 -0.04 0.04 0.02 -0.04 6.97 6.95 2kpsA5 HIS 93 HE1 -0.57 0.01 0.07 -0.04 7.75 7.22 2kpsA5 HIS 94 H -0.88 0.04 0.16 -0.55 8.41 7.19 2kpsA5 HIS 94 HA -0.13 0.13 0.45 -0.75 4.63 4.33 2kpsA5 HIS 94 HB2 -0.05 -0.02 0.00 -0.04 3.26 3.15 2kpsA5 HIS 94 HB3 0.02 0.18 -0.09 -0.04 3.20 3.28 2kpsA5 HIS 94 HD2 0.03 0.02 -0.12 -0.04 6.97 6.85 2kpsA5 HIS 94 HE1 0.15 0.02 -0.01 -0.04 7.75 7.87 2kpsA5 HIS 95 H -1.49 0.02 0.16 -0.55 8.41 6.55 2kpsA5 HIS 95 HA -0.25 0.05 0.49 -0.75 4.63 4.17 2kpsA5 HIS 95 HB2 -0.20 -0.01 0.11 -0.04 3.26 3.12 2kpsA5 HIS 95 HB3 -0.57 -0.02 0.11 -0.04 3.20 2.68 2kpsA5 HIS 95 HD2 0.02 -0.03 0.01 -0.04 6.97 6.93 2kpsA5 HIS 95 HE1 -0.04 0.05 -0.04 -0.04 7.75 7.67 2kpsA5 HIS 96 H -0.62 0.11 0.19 -0.55 8.41 7.55 2kpsA5 HIS 96 HA -0.14 0.06 0.45 -0.75 4.63 4.25 2kpsA5 HIS 96 HB2 -0.26 -0.01 0.14 -0.04 3.26 3.08 2kpsA5 HIS 96 HB3 -0.12 -0.04 0.01 -0.04 3.20 3.01 2kpsA5 HIS 96 HD2 -0.14 -0.04 0.09 -0.04 6.97 6.83 2kpsA5 HIS 96 HE1 -0.04 0.00 0.01 -0.04 7.75 7.68 2kpsA5 HIS 97 H 0.13 0.17 0.19 -0.55 8.41 8.36 2kpsA5 HIS 97 HA 0.14 0.07 0.40 -0.75 4.63 4.49 2kpsA5 HIS 97 HB2 0.07 0.05 0.12 -0.04 3.26 3.45 2kpsA5 HIS 97 HB3 0.08 -0.01 0.10 -0.04 3.20 3.32 2kpsA5 HIS 97 HD2 0.08 -0.00 0.01 -0.04 6.97 7.01 2kpsA5 HIS 97 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.66 2kpsA5 HIS 98 H 0.20 0.11 -0.15 -0.55 8.41 8.02 2kpsA5 HIS 98 HA 0.00 0.16 0.20 -0.75 4.63 4.24 2kpsA5 HIS 98 HB2 0.08 0.19 -0.20 -0.04 3.26 3.29 2kpsA5 HIS 98 HB3 0.16 -0.03 -0.09 -0.04 3.20 3.20 2kpsA5 HIS 98 HD2 -0.00 0.04 0.04 -0.04 6.97 7.01 2kpsA5 HIS 98 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71