============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 11 0.840 19.894 7.858 -5.282 -99.200 -91.000 PHE 12 1.000 19.694 9.814 -0.698 -99.200 -91.000 TRP 23 1.040 6.235 3.133 1.068 -99.200 -91.000 TRP6 23 1.020 5.145 1.050 1.188 -99.200 -91.000 HIS 24 0.900 12.244 0.943 -4.259 -99.200 -91.000 HIS 42 0.900 0.140 5.752 -0.301 -99.200 -91.000 HIS 45 0.900 -3.387 -6.583 4.370 -99.200 -91.000 TYR 50 0.840 -3.817 -2.908 -3.393 -99.200 -91.000 HIS 53 0.900 -12.063 5.119 1.012 -99.200 -91.000 TYR 56 0.840 -7.151 0.353 3.184 -99.200 -91.000 PHE 60 1.000 -5.797 -5.984 1.686 -99.200 -91.000 PHE 65 1.000 -11.443 3.627 12.398 -99.200 -91.000 HIS 73 0.900 -24.185 -15.667 18.107 -99.200 -91.000 PHE 75 1.000 -32.880 -13.146 15.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA4 PRO 1 HA -0.12 -0.12 0.27 -0.51 4.44 3.95 1imlA4 PRO 1 HB2 -0.13 0.01 0.04 -0.04 2.28 2.17 1imlA4 PRO 1 HB3 -0.09 -0.04 0.03 -0.04 2.02 1.88 1imlA4 PRO 1 HG2 -0.14 0.02 0.09 -0.04 2.03 1.96 1imlA4 PRO 1 HG3 -0.07 -0.02 0.04 -0.04 2.03 1.93 1imlA4 PRO 1 HD2 -0.06 -0.01 0.05 -0.04 3.68 3.62 1imlA4 PRO 1 HD3 -0.04 0.00 0.05 -0.04 3.65 3.62 1imlA4 LYS 2 H -0.17 0.26 0.19 -0.55 8.42 8.15 1imlA4 LYS 2 HA -0.11 -0.02 0.97 -0.75 4.32 4.41 1imlA4 LYS 2 HB2 -0.09 0.12 0.03 -0.04 1.87 1.88 1imlA4 LYS 2 HB3 -0.07 0.01 -0.02 -0.04 1.79 1.67 1imlA4 LYS 2 HG2 -0.10 -0.06 -0.07 -0.04 1.46 1.19 1imlA4 LYS 2 HG3 -0.14 0.01 -0.01 -0.04 1.46 1.27 1imlA4 LYS 2 HD2 -0.08 0.02 -0.08 -0.04 1.69 1.50 1imlA4 LYS 2 HD3 -0.06 0.02 -0.09 -0.04 1.68 1.52 1imlA4 LYS 2 HE2 -0.07 -0.00 -0.03 -0.04 2.99 2.85 1imlA4 LYS 2 HE3 -0.05 0.00 -0.05 -0.04 2.99 2.85 1imlA4 CYS 3 H -0.11 0.46 0.21 -0.55 8.50 8.51 1imlA4 CYS 3 HA -0.36 0.37 0.45 -0.75 4.58 4.28 1imlA4 CYS 3 HB2 -0.43 0.06 -0.00 -0.04 2.97 2.55 1imlA4 CYS 3 HB3 0.06 -0.27 0.25 -0.04 2.97 2.97 1imlA4 PRO 4 HA -0.23 0.10 0.39 -0.51 4.44 4.18 1imlA4 PRO 4 HB2 -0.52 0.01 -0.15 -0.04 2.28 1.58 1imlA4 PRO 4 HB3 -0.45 0.02 0.07 -0.04 2.02 1.61 1imlA4 PRO 4 HG2 -4.14 0.01 -0.06 -0.04 2.03 -2.20 1imlA4 PRO 4 HG3 -1.14 0.07 0.05 -0.04 2.03 0.97 1imlA4 PRO 4 HD2 -1.14 -0.09 0.15 -0.04 3.68 2.56 1imlA4 PRO 4 HD3 -0.97 0.59 0.44 -0.04 3.65 3.67 1imlA4 LYS 5 H 0.05 -0.14 -0.55 -0.55 8.42 7.23 1imlA4 LYS 5 HA 0.22 0.45 0.84 -0.75 4.32 5.08 1imlA4 LYS 5 HB2 0.51 -0.08 0.08 -0.04 1.87 2.34 1imlA4 LYS 5 HB3 0.21 -0.18 0.10 -0.04 1.79 1.88 1imlA4 LYS 5 HG2 0.15 0.21 0.15 -0.04 1.46 1.93 1imlA4 LYS 5 HG3 0.08 -0.00 -0.04 -0.04 1.46 1.46 1imlA4 LYS 5 HD2 0.01 0.08 0.05 -0.04 1.69 1.79 1imlA4 LYS 5 HD3 0.08 -0.13 -0.07 -0.04 1.68 1.52 1imlA4 LYS 5 HE2 0.07 -0.05 -0.41 -0.04 2.99 2.56 1imlA4 LYS 5 HE3 0.08 0.21 0.10 -0.04 2.99 3.35 1imlA4 CYS 6 H 0.15 -0.06 0.06 -0.55 8.50 8.10 1imlA4 CYS 6 HA 0.06 0.25 0.53 -0.75 4.58 4.66 1imlA4 CYS 6 HB2 0.05 0.06 0.02 -0.04 2.97 3.06 1imlA4 CYS 6 HB3 0.10 0.02 0.00 -0.04 2.97 3.04 1imlA4 ASP 7 H 0.04 0.15 -0.05 -0.55 8.40 8.00 1imlA4 ASP 7 HA -0.01 0.14 0.31 -0.75 4.63 4.31 1imlA4 ASP 7 HB2 0.01 0.06 -0.47 -0.04 2.71 2.28 1imlA4 ASP 7 HB3 0.01 -0.02 0.31 -0.04 2.70 2.95 1imlA4 LYS 8 H 0.12 -0.03 0.13 -0.55 8.42 8.08 1imlA4 LYS 8 HA 0.04 0.28 0.85 -0.75 4.32 4.74 1imlA4 LYS 8 HB2 0.08 -0.02 -0.07 -0.04 1.87 1.83 1imlA4 LYS 8 HB3 0.24 0.03 -0.03 -0.04 1.79 2.00 1imlA4 LYS 8 HG2 -0.01 0.06 0.11 -0.04 1.46 1.58 1imlA4 LYS 8 HG3 0.01 0.05 0.17 -0.04 1.46 1.66 1imlA4 LYS 8 HD2 -0.04 0.00 0.02 -0.04 1.69 1.64 1imlA4 LYS 8 HD3 -0.02 0.09 -0.05 -0.04 1.68 1.66 1imlA4 LYS 8 HE2 -0.09 0.02 -0.03 -0.04 2.99 2.86 1imlA4 LYS 8 HE3 -0.18 -0.07 -0.04 -0.04 2.99 2.66 1imlA4 GLU 9 H 0.07 0.22 0.18 -0.55 8.60 8.52 1imlA4 GLU 9 HA -0.01 0.15 1.07 -0.75 4.29 4.75 1imlA4 GLU 9 HB2 0.01 -0.02 -0.14 -0.04 2.09 1.90 1imlA4 GLU 9 HB3 -0.02 0.21 0.11 -0.04 1.99 2.24 1imlA4 GLU 9 HG2 -0.02 0.07 -0.08 -0.04 2.34 2.27 1imlA4 GLU 9 HG3 0.01 -0.10 -0.05 -0.04 2.34 2.16 1imlA4 VAL 10 H -0.05 0.56 0.04 -0.55 8.24 8.23 1imlA4 VAL 10 HA 0.28 0.05 0.07 -0.75 4.13 3.78 1imlA4 VAL 10 HB -0.15 0.00 -0.21 -0.04 2.12 1.72 1imlA4 VAL 10 HG13 -0.05 0.06 -0.28 -0.04 0.97 0.66 1imlA4 VAL 10 HG23 -0.73 -0.03 -0.47 -0.04 0.95 -0.32 1imlA4 TYR 11 H 0.21 0.12 0.13 -0.55 8.29 8.20 1imlA4 TYR 11 HA -0.37 0.13 0.72 -0.75 4.56 4.29 1imlA4 TYR 11 HB2 -0.05 0.08 0.09 -0.04 3.06 3.14 1imlA4 TYR 11 HB3 0.01 -0.03 -0.01 -0.04 2.98 2.91 1imlA4 TYR 11 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.05 1imlA4 TYR 11 HE2 0.18 0.03 0.02 -0.04 6.85 7.04 1imlA4 PHE 12 H -1.42 0.16 0.06 -0.55 8.34 6.58 1imlA4 PHE 12 HA -0.14 0.14 -0.07 -0.75 4.62 3.80 1imlA4 PHE 12 HB2 -0.36 -0.14 0.24 -0.04 3.15 2.85 1imlA4 PHE 12 HB3 -0.17 0.07 0.11 -0.04 3.06 3.03 1imlA4 PHE 12 HD2 -0.68 -0.02 0.07 -0.04 7.28 6.61 1imlA4 PHE 12 HE2 -0.11 0.02 0.03 -0.04 7.38 7.28 1imlA4 PHE 12 HZ -0.05 0.03 0.03 -0.04 7.32 7.28 1imlA4 ALA 13 H 0.06 0.11 0.10 -0.55 8.40 8.13 1imlA4 ALA 13 HA 0.09 0.09 -0.13 -0.75 4.34 3.63 1imlA4 ALA 13 HB3 0.15 0.01 0.12 -0.04 1.41 1.65 1imlA4 GLU 14 H 0.17 0.14 -0.84 -0.55 8.60 7.53 1imlA4 GLU 14 HA 0.12 0.11 0.68 -0.75 4.29 4.44 1imlA4 GLU 14 HB2 0.22 0.17 -0.01 -0.04 2.09 2.43 1imlA4 GLU 14 HB3 0.20 -0.13 0.22 -0.04 1.99 2.23 1imlA4 GLU 14 HG2 0.13 0.05 -0.09 -0.04 2.34 2.39 1imlA4 GLU 14 HG3 0.30 -0.08 -0.16 -0.04 2.34 2.36 1imlA4 ARG 15 H 0.09 0.35 -0.06 -0.55 8.46 8.29 1imlA4 ARG 15 HA 0.07 0.31 0.65 -0.75 4.34 4.62 1imlA4 ARG 15 HB2 0.04 -0.11 -0.07 -0.04 1.90 1.72 1imlA4 ARG 15 HB3 0.03 0.10 -0.01 -0.04 1.80 1.87 1imlA4 ARG 15 HG2 0.07 -0.01 -0.01 -0.04 1.67 1.67 1imlA4 ARG 15 HG3 0.06 -0.11 -0.31 -0.04 1.67 1.27 1imlA4 ARG 15 HD2 0.09 -0.07 0.04 -0.04 3.22 3.24 1imlA4 ARG 15 HD3 0.08 -0.09 -0.10 -0.04 3.22 3.06 1imlA4 VAL 16 H 0.13 0.30 0.27 -0.55 8.24 8.40 1imlA4 VAL 16 HA 0.09 0.10 0.38 -0.75 4.13 3.94 1imlA4 VAL 16 HB 0.04 0.01 0.13 -0.04 2.12 2.26 1imlA4 VAL 16 HG13 0.04 0.00 -0.31 -0.04 0.97 0.65 1imlA4 VAL 16 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 1imlA4 THR 17 H 0.12 0.19 0.14 -0.55 8.28 8.18 1imlA4 THR 17 HA 0.28 0.23 0.89 -0.75 4.39 5.03 1imlA4 THR 17 HB 0.09 -0.00 -0.05 -0.04 4.32 4.31 1imlA4 THR 17 HG23 0.07 -0.00 -0.15 -0.04 1.22 1.11 1imlA4 SER 18 H 0.36 0.47 0.08 -0.55 8.46 8.82 1imlA4 SER 18 HA 0.17 -0.03 0.36 -0.75 4.49 4.23 1imlA4 SER 18 HB2 0.24 0.32 0.14 -0.04 3.95 4.61 1imlA4 SER 18 HB3 0.43 -0.00 -0.12 -0.04 3.93 4.20 1imlA4 LEU 19 H 0.12 0.19 0.12 -0.55 8.37 8.26 1imlA4 LEU 19 HA 0.07 0.05 0.28 -0.75 4.35 3.99 1imlA4 LEU 19 HB2 0.24 0.19 -0.41 -0.04 1.64 1.61 1imlA4 LEU 19 HB3 0.07 0.03 0.16 -0.04 1.64 1.85 1imlA4 LEU 19 HG 0.12 0.04 -0.08 -0.04 1.64 1.68 1imlA4 LEU 19 HD13 0.04 0.00 0.03 -0.04 0.93 0.96 1imlA4 LEU 19 HD23 0.21 -0.00 -0.15 -0.04 0.89 0.91 1imlA4 GLY 20 H 0.08 -0.00 -0.33 -0.55 8.43 7.63 1imlA4 GLY 20 HA2 0.02 -0.03 0.19 -0.51 4.01 3.69 1imlA4 GLY 20 HA3 0.01 0.08 0.37 -0.51 4.01 3.96 1imlA4 LYS 21 H 0.02 0.37 -0.39 -0.55 8.42 7.87 1imlA4 LYS 21 HA -0.10 0.07 0.61 -0.75 4.32 4.14 1imlA4 LYS 21 HB2 -0.28 -0.01 0.23 -0.04 1.87 1.77 1imlA4 LYS 21 HB3 -0.15 0.04 -0.01 -0.04 1.79 1.63 1imlA4 LYS 21 HG2 -0.57 0.05 -0.02 -0.04 1.46 0.89 1imlA4 LYS 21 HG3 -0.42 -0.02 0.02 -0.04 1.46 1.00 1imlA4 LYS 21 HD2 -0.09 0.07 -0.20 -0.04 1.69 1.43 1imlA4 LYS 21 HD3 -0.05 0.00 0.03 -0.04 1.68 1.62 1imlA4 LYS 21 HE2 -0.22 -0.04 -0.01 -0.04 2.99 2.69 1imlA4 LYS 21 HE3 -0.11 -0.02 0.00 -0.04 2.99 2.82 1imlA4 ASP 22 H -0.18 0.04 0.16 -0.55 8.40 7.87 1imlA4 ASP 22 HA 0.09 0.24 0.83 -0.75 4.63 5.04 1imlA4 ASP 22 HB2 -0.11 -0.08 -0.11 -0.04 2.71 2.37 1imlA4 ASP 22 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 1imlA4 TRP 23 H 0.25 0.56 0.36 -0.55 7.97 8.59 1imlA4 TRP 23 HA -0.25 0.04 0.82 -0.75 4.62 4.48 1imlA4 TRP 23 HB2 -0.07 0.03 -0.26 -0.04 3.23 2.88 1imlA4 TRP 23 HB3 -0.11 -0.10 -0.02 -0.04 3.23 2.96 1imlA4 TRP 23 HD1 -0.02 0.03 -0.43 -0.04 7.22 6.76 1imlA4 TRP 23 HE1 0.01 0.09 0.02 -0.04 10.20 10.28 1imlA4 TRP 23 HE3 -0.08 -0.15 -0.05 -0.04 7.59 7.27 1imlA4 TRP 23 HZ2 -0.01 -0.03 -0.20 -0.04 7.44 7.16 1imlA4 TRP 23 HZ3 -0.06 0.13 -0.30 -0.04 7.13 6.86 1imlA4 TRP 23 HH2 -0.04 -0.03 -0.21 -0.04 7.19 6.87 1imlA4 HIS 24 H 0.03 0.03 0.13 -0.55 8.41 8.06 1imlA4 HIS 24 HA 0.09 0.53 0.70 -0.75 4.63 5.19 1imlA4 HIS 24 HB2 0.07 -0.09 0.12 -0.04 3.26 3.33 1imlA4 HIS 24 HB3 0.05 0.05 0.13 -0.04 3.20 3.39 1imlA4 HIS 24 HD2 0.05 0.12 -0.12 -0.04 6.97 6.97 1imlA4 HIS 24 HE1 0.01 -0.14 -0.16 -0.04 7.75 7.42 1imlA4 ARG 25 H 0.15 0.42 0.24 -0.55 8.46 8.72 1imlA4 ARG 25 HA 0.04 0.10 0.40 -0.75 4.34 4.12 1imlA4 ARG 25 HB2 0.07 0.09 -0.04 -0.04 1.90 1.98 1imlA4 ARG 25 HB3 0.07 -0.03 0.16 -0.04 1.80 1.95 1imlA4 ARG 25 HG2 0.04 -0.00 -0.01 -0.04 1.67 1.66 1imlA4 ARG 25 HG3 0.02 -0.02 -0.17 -0.04 1.67 1.46 1imlA4 ARG 25 HD2 0.00 0.03 0.07 -0.04 3.22 3.28 1imlA4 ARG 25 HD3 0.03 0.06 -0.03 -0.04 3.22 3.24 1imlA4 PRO 26 HA 0.01 0.09 0.31 -0.51 4.44 4.34 1imlA4 PRO 26 HB2 0.03 0.02 -0.17 -0.04 2.28 2.12 1imlA4 PRO 26 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 1imlA4 PRO 26 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 1imlA4 PRO 26 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 1imlA4 PRO 26 HD2 0.13 -0.08 0.14 -0.04 3.68 3.83 1imlA4 PRO 26 HD3 0.06 0.14 0.16 -0.04 3.65 3.98 1imlA4 CYS 27 H 0.10 -0.01 -0.67 -0.55 8.50 7.37 1imlA4 CYS 27 HA 0.02 0.09 0.35 -0.75 4.58 4.29 1imlA4 CYS 27 HB2 0.18 0.01 0.12 -0.04 2.97 3.24 1imlA4 CYS 27 HB3 0.12 0.02 -0.10 -0.04 2.97 2.97 1imlA4 LEU 28 H -0.07 0.42 -0.11 -0.55 8.37 8.06 1imlA4 LEU 28 HA -0.43 0.02 0.48 -0.75 4.35 3.67 1imlA4 LEU 28 HB2 -0.34 0.01 0.10 -0.04 1.64 1.37 1imlA4 LEU 28 HB3 -0.24 0.10 0.24 -0.04 1.64 1.70 1imlA4 LEU 28 HG -0.86 -0.06 -0.03 -0.04 1.64 0.65 1imlA4 LEU 28 HD13 -1.46 -0.02 -0.10 -0.04 0.93 -0.70 1imlA4 LEU 28 HD23 -0.25 0.01 -0.03 -0.04 0.89 0.58 1imlA4 LYS 29 H -0.22 0.61 0.38 -0.55 8.42 8.63 1imlA4 LYS 29 HA -0.12 0.08 0.79 -0.75 4.32 4.31 1imlA4 LYS 29 HB2 -0.06 -0.07 -0.30 -0.04 1.87 1.39 1imlA4 LYS 29 HB3 -0.07 0.08 -0.36 -0.04 1.79 1.40 1imlA4 LYS 29 HG2 -0.09 0.29 0.01 -0.04 1.46 1.64 1imlA4 LYS 29 HG3 -0.11 -0.10 -0.18 -0.04 1.46 1.03 1imlA4 LYS 29 HD2 -0.04 0.10 -0.07 -0.04 1.69 1.64 1imlA4 LYS 29 HD3 -0.04 -0.04 -0.08 -0.04 1.68 1.48 1imlA4 LYS 29 HE2 -0.03 -0.02 -0.23 -0.04 2.99 2.67 1imlA4 LYS 29 HE3 -0.03 -0.04 -0.26 -0.04 2.99 2.62 1imlA4 CYS 30 H -0.06 0.64 0.14 -0.55 8.50 8.68 1imlA4 CYS 30 HA -0.04 0.08 0.55 -0.75 4.58 4.41 1imlA4 CYS 30 HB2 0.05 0.21 0.20 -0.04 2.97 3.38 1imlA4 CYS 30 HB3 0.05 -0.34 0.29 -0.04 2.97 2.92 1imlA4 GLU 31 H -0.36 0.33 0.32 -0.55 8.60 8.34 1imlA4 GLU 31 HA 0.01 0.16 0.38 -0.75 4.29 4.09 1imlA4 GLU 31 HB2 0.10 -0.00 0.20 -0.04 2.09 2.35 1imlA4 GLU 31 HB3 0.04 0.01 0.17 -0.04 1.99 2.17 1imlA4 GLU 31 HG2 -0.15 0.01 -0.06 -0.04 2.34 2.10 1imlA4 GLU 31 HG3 -0.53 0.20 0.20 -0.04 2.34 2.17 1imlA4 LYS 32 H 0.19 -0.19 -0.60 -0.55 8.42 7.26 1imlA4 LYS 32 HA 0.10 0.31 0.78 -0.75 4.32 4.75 1imlA4 LYS 32 HB2 0.27 -0.12 -0.09 -0.04 1.87 1.88 1imlA4 LYS 32 HB3 0.08 -0.03 -0.01 -0.04 1.79 1.79 1imlA4 LYS 32 HG2 -0.01 0.12 0.01 -0.04 1.46 1.55 1imlA4 LYS 32 HG3 -0.17 0.02 -0.10 -0.04 1.46 1.18 1imlA4 LYS 32 HD2 -0.10 0.09 -0.01 -0.04 1.69 1.63 1imlA4 LYS 32 HD3 -0.01 -0.13 -0.05 -0.04 1.68 1.45 1imlA4 LYS 32 HE2 -0.06 0.06 -0.00 -0.04 2.99 2.94 1imlA4 LYS 32 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 1imlA4 CYS 33 H 0.09 -0.17 0.11 -0.55 8.50 7.98 1imlA4 CYS 33 HA 0.03 0.31 0.96 -0.75 4.58 5.13 1imlA4 CYS 33 HB2 0.03 0.08 0.02 -0.04 2.97 3.05 1imlA4 CYS 33 HB3 0.04 0.02 -0.11 -0.04 2.97 2.87 1imlA4 GLY 34 H 0.04 -0.06 0.15 -0.55 8.43 8.02 1imlA4 GLY 34 HA2 0.00 0.26 0.27 -0.51 4.01 4.04 1imlA4 GLY 34 HA3 0.01 0.12 0.39 -0.51 4.01 4.02 1imlA4 LYS 35 H 0.02 -0.07 0.14 -0.55 8.42 7.96 1imlA4 LYS 35 HA 0.00 0.19 0.90 -0.75 4.32 4.66 1imlA4 LYS 35 HB2 0.02 -0.13 0.04 -0.04 1.87 1.77 1imlA4 LYS 35 HB3 0.01 0.09 -0.10 -0.04 1.79 1.74 1imlA4 LYS 35 HG2 0.01 0.05 -0.05 -0.04 1.46 1.44 1imlA4 LYS 35 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.40 1imlA4 LYS 35 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1imlA4 LYS 35 HD3 0.00 -0.06 0.12 -0.04 1.68 1.71 1imlA4 LYS 35 HE2 0.01 0.04 0.04 -0.04 2.99 3.04 1imlA4 LYS 35 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1imlA4 THR 36 H -0.01 0.15 0.15 -0.55 8.28 8.02 1imlA4 THR 36 HA -0.05 0.14 0.53 -0.75 4.39 4.26 1imlA4 THR 36 HB -0.01 -0.06 0.09 -0.04 4.32 4.30 1imlA4 THR 36 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.16 1imlA4 LEU 37 H -0.07 0.59 0.32 -0.55 8.37 8.66 1imlA4 LEU 37 HA -0.00 0.01 0.84 -0.75 4.35 4.45 1imlA4 LEU 37 HB2 -0.20 0.17 0.05 -0.04 1.64 1.62 1imlA4 LEU 37 HB3 -0.01 -0.09 -0.09 -0.04 1.64 1.41 1imlA4 LEU 37 HG -0.09 0.05 -0.12 -0.04 1.64 1.44 1imlA4 LEU 37 HD13 -0.27 -0.05 -0.48 -0.04 0.93 0.09 1imlA4 LEU 37 HD23 0.02 -0.02 -0.26 -0.04 0.89 0.58 1imlA4 THR 38 H 0.02 0.06 0.09 -0.55 8.28 7.90 1imlA4 THR 38 HA 0.02 0.19 0.50 -0.75 4.39 4.34 1imlA4 THR 38 HB 0.01 0.08 0.09 -0.04 4.32 4.46 1imlA4 THR 38 HG23 0.01 -0.04 -0.01 -0.04 1.22 1.14 1imlA4 SER 39 H 0.02 0.13 0.16 -0.55 8.46 8.22 1imlA4 SER 39 HA 0.03 0.16 0.44 -0.75 4.49 4.37 1imlA4 SER 39 HB2 0.01 -0.04 0.21 -0.04 3.95 4.08 1imlA4 SER 39 HB3 -0.01 0.05 -0.00 -0.04 3.93 3.92 1imlA4 GLY 40 H -0.03 0.09 0.03 -0.55 8.43 7.97 1imlA4 GLY 40 HA2 -0.21 0.25 0.78 -0.51 4.01 4.32 1imlA4 GLY 40 HA3 -0.08 0.04 0.33 -0.51 4.01 3.79 1imlA4 GLY 41 H -0.07 0.13 -0.26 -0.55 8.43 7.68 1imlA4 GLY 41 HA2 -0.02 0.23 0.78 -0.51 4.01 4.49 1imlA4 GLY 41 HA3 0.01 -0.02 0.31 -0.51 4.01 3.80 1imlA4 HIS 42 H -0.14 0.00 -0.01 -0.55 8.41 7.72 1imlA4 HIS 42 HA -0.03 -0.08 0.84 -0.75 4.63 4.59 1imlA4 HIS 42 HB2 -0.11 0.16 0.18 -0.04 3.26 3.45 1imlA4 HIS 42 HB3 -0.10 -0.06 -0.08 -0.04 3.20 2.93 1imlA4 HIS 42 HD2 -0.20 -0.06 -0.17 -0.04 6.97 6.50 1imlA4 HIS 42 HE1 -0.26 0.08 0.01 -0.04 7.75 7.55 1imlA4 ALA 43 H 0.17 0.52 0.28 -0.55 8.40 8.82 1imlA4 ALA 43 HA -0.12 0.16 0.59 -0.75 4.34 4.22 1imlA4 ALA 43 HB3 -0.57 -0.00 -0.20 -0.04 1.41 0.60 1imlA4 GLU 44 H -0.30 0.24 0.08 -0.55 8.60 8.07 1imlA4 GLU 44 HA 0.09 0.15 0.52 -0.75 4.29 4.30 1imlA4 GLU 44 HB2 0.09 0.09 -0.33 -0.04 2.09 1.90 1imlA4 GLU 44 HB3 -0.11 0.13 -0.41 -0.04 1.99 1.56 1imlA4 GLU 44 HG2 0.13 -0.02 -0.29 -0.04 2.34 2.12 1imlA4 GLU 44 HG3 0.00 -0.04 -0.04 -0.04 2.34 2.23 1imlA4 HIS 45 H 0.20 0.67 0.15 -0.55 8.41 8.88 1imlA4 HIS 45 HA -0.21 0.16 0.78 -0.75 4.63 4.60 1imlA4 HIS 45 HB2 -1.90 -0.02 0.08 -0.04 3.26 1.38 1imlA4 HIS 45 HB3 -0.71 0.07 0.08 -0.04 3.20 2.59 1imlA4 HIS 45 HD2 0.03 0.09 -0.11 -0.04 6.97 6.93 1imlA4 HIS 45 HE1 -0.00 0.01 0.03 -0.04 7.75 7.74 1imlA4 GLU 46 H -1.07 0.13 0.05 -0.55 8.60 7.17 1imlA4 GLU 46 HA -0.08 0.03 0.28 -0.75 4.29 3.77 1imlA4 GLU 46 HB2 -0.33 0.01 0.24 -0.04 2.09 1.97 1imlA4 GLU 46 HB3 -0.13 0.06 0.13 -0.04 1.99 2.01 1imlA4 GLU 46 HG2 -0.34 -0.04 0.07 -0.04 2.34 1.99 1imlA4 GLU 46 HG3 -0.40 0.01 0.09 -0.04 2.34 1.99 1imlA4 GLY 47 H 0.11 0.13 0.25 -0.55 8.43 8.37 1imlA4 GLY 47 HA2 0.10 0.19 0.40 -0.51 4.01 4.18 1imlA4 GLY 47 HA3 0.12 0.14 0.76 -0.51 4.01 4.51 1imlA4 LYS 48 H 0.17 0.42 -0.13 -0.55 8.42 8.33 1imlA4 LYS 48 HA -0.01 0.23 0.93 -0.75 4.32 4.72 1imlA4 LYS 48 HB2 0.40 -0.08 0.03 -0.04 1.87 2.18 1imlA4 LYS 48 HB3 -0.03 0.02 -0.07 -0.04 1.79 1.67 1imlA4 LYS 48 HG2 0.03 0.01 -0.01 -0.04 1.46 1.45 1imlA4 LYS 48 HG3 0.11 0.12 -0.33 -0.04 1.46 1.32 1imlA4 LYS 48 HD2 0.31 -0.03 -0.04 -0.04 1.69 1.88 1imlA4 LYS 48 HD3 0.15 0.01 -0.05 -0.04 1.68 1.76 1imlA4 LYS 48 HE2 0.34 -0.07 -0.15 -0.04 2.99 3.08 1imlA4 LYS 48 HE3 0.29 -0.02 -0.06 -0.04 2.99 3.16 1imlA4 PRO 49 HA -0.10 0.12 0.82 -0.51 4.44 4.76 1imlA4 PRO 49 HB2 -0.55 -0.06 -0.07 -0.04 2.28 1.56 1imlA4 PRO 49 HB3 -0.76 0.06 0.12 -0.04 2.02 1.39 1imlA4 PRO 49 HG2 -0.44 0.02 0.13 -0.04 2.03 1.70 1imlA4 PRO 49 HG3 -0.99 -0.01 0.00 -0.04 2.03 0.99 1imlA4 PRO 49 HD2 -0.18 0.16 0.28 -0.04 3.68 3.89 1imlA4 PRO 49 HD3 -0.07 0.13 -0.01 -0.04 3.65 3.67 1imlA4 TYR 50 H 0.04 0.49 0.07 -0.55 8.29 8.35 1imlA4 TYR 50 HA -0.03 0.06 0.40 -0.75 4.56 4.24 1imlA4 TYR 50 HB2 0.14 0.07 -0.26 -0.04 3.06 2.96 1imlA4 TYR 50 HB3 0.06 -0.25 0.08 -0.04 2.98 2.83 1imlA4 TYR 50 HD2 0.11 -0.18 -0.21 -0.04 7.15 6.83 1imlA4 TYR 50 HE2 0.19 0.09 -0.10 -0.04 6.85 6.98 1imlA4 CYS 51 H 0.20 0.03 0.09 -0.55 8.50 8.28 1imlA4 CYS 51 HA 0.09 0.13 0.40 -0.75 4.58 4.45 1imlA4 CYS 51 HB2 0.11 -0.22 -0.05 -0.04 2.97 2.77 1imlA4 CYS 51 HB3 0.10 0.24 -0.17 -0.04 2.97 3.11 1imlA4 ASN 52 H 0.08 0.48 0.43 -0.55 8.53 8.97 1imlA4 ASN 52 HA -0.03 0.03 -0.08 -0.75 4.76 3.93 1imlA4 ASN 52 HB2 0.00 0.06 -0.48 -0.04 2.88 2.42 1imlA4 ASN 52 HB3 0.09 0.01 0.09 -0.04 2.79 2.94 1imlA4 ASN 52 HD21 0.11 -0.01 -0.05 -0.04 7.03 7.04 1imlA4 ASN 52 HD22 0.10 -0.03 -0.04 -0.04 7.74 7.74 1imlA4 HIS 53 H 0.15 0.24 -0.07 -0.55 8.41 8.18 1imlA4 HIS 53 HA 0.09 -0.08 0.41 -0.75 4.63 4.29 1imlA4 HIS 53 HB2 0.04 0.00 -0.20 -0.04 3.26 3.07 1imlA4 HIS 53 HB3 0.04 0.04 -0.05 -0.04 3.20 3.18 1imlA4 HIS 53 HD2 0.03 0.00 0.05 -0.04 6.97 7.01 1imlA4 HIS 53 HE1 0.07 -0.01 -0.03 -0.04 7.75 7.75 1imlA4 PRO 54 HA 0.31 0.15 0.33 -0.51 4.44 4.72 1imlA4 PRO 54 HB2 0.05 0.08 -0.17 -0.04 2.28 2.20 1imlA4 PRO 54 HB3 0.10 0.09 0.04 -0.04 2.02 2.21 1imlA4 PRO 54 HG2 0.04 0.06 -0.05 -0.04 2.03 2.03 1imlA4 PRO 54 HG3 0.05 0.08 0.05 -0.04 2.03 2.17 1imlA4 PRO 54 HD2 0.06 -0.07 -0.08 -0.04 3.68 3.56 1imlA4 PRO 54 HD3 0.07 0.19 0.44 -0.04 3.65 4.31 1imlA4 CYS 55 H 0.07 0.20 -0.30 -0.55 8.50 7.92 1imlA4 CYS 55 HA -0.02 0.14 0.12 -0.75 4.58 4.07 1imlA4 CYS 55 HB2 0.09 -0.06 0.04 -0.04 2.97 3.00 1imlA4 CYS 55 HB3 0.01 0.05 -0.01 -0.04 2.97 2.97 1imlA4 TYR 56 H 0.10 0.31 -0.33 -0.55 8.29 7.81 1imlA4 TYR 56 HA -0.07 -0.02 0.33 -0.75 4.56 4.05 1imlA4 TYR 56 HB2 0.00 0.01 -0.15 -0.04 3.06 2.88 1imlA4 TYR 56 HB3 -0.18 0.27 0.02 -0.04 2.98 3.05 1imlA4 TYR 56 HD2 -0.07 0.06 -0.09 -0.04 7.15 7.01 1imlA4 TYR 56 HE2 -0.08 0.02 -0.14 -0.04 6.85 6.62 1imlA4 SER 57 H -0.21 0.05 -0.26 -0.55 8.46 7.48 1imlA4 SER 57 HA -0.31 0.06 0.12 -0.75 4.49 3.61 1imlA4 SER 57 HB2 -0.33 -0.04 0.08 -0.04 3.95 3.62 1imlA4 SER 57 HB3 0.02 -0.03 0.09 -0.04 3.93 3.96 1imlA4 ALA 58 H -0.12 0.08 -0.84 -0.55 8.40 6.97 1imlA4 ALA 58 HA -0.07 0.03 0.44 -0.75 4.34 3.98 1imlA4 ALA 58 HB3 -0.07 -0.07 -0.10 -0.04 1.41 1.13 1imlA4 MET 59 H -0.22 0.26 0.13 -0.55 8.47 8.09 1imlA4 MET 59 HA -0.24 0.17 0.89 -0.75 4.52 4.58 1imlA4 MET 59 HB2 -0.29 -0.04 0.10 -0.04 2.15 1.88 1imlA4 MET 59 HB3 -0.50 -0.03 0.02 -0.04 2.03 1.47 1imlA4 MET 59 HG2 -0.24 0.00 0.11 -0.04 2.63 2.46 1imlA4 MET 59 HG3 -0.17 0.02 -0.02 -0.04 2.56 2.35 1imlA4 MET 59 HE3 -0.18 -0.00 0.01 -0.04 2.10 1.88 1imlA4 PHE 60 H -0.28 0.15 0.21 -0.55 8.34 7.87 1imlA4 PHE 60 HA -0.26 0.16 0.78 -0.75 4.62 4.55 1imlA4 PHE 60 HB2 -0.34 -0.03 0.13 -0.04 3.15 2.88 1imlA4 PHE 60 HB3 -0.40 -0.18 0.14 -0.04 3.06 2.58 1imlA4 PHE 60 HD2 -0.23 0.01 0.00 -0.04 7.28 7.02 1imlA4 PHE 60 HE2 -0.41 0.02 -0.02 -0.04 7.38 6.92 1imlA4 PHE 60 HZ -0.32 0.02 -0.04 -0.04 7.32 6.94 1imlA4 GLY 61 H -0.08 -0.01 0.00 -0.55 8.43 7.80 1imlA4 GLY 61 HA2 -0.52 -0.05 0.16 -0.51 4.01 3.09 1imlA4 GLY 61 HA3 -0.27 0.28 0.63 -0.51 4.01 4.14 1imlA4 PRO 62 HA -0.03 -0.02 0.42 -0.51 4.44 4.30 1imlA4 PRO 62 HB2 -0.19 0.01 -0.20 -0.04 2.28 1.86 1imlA4 PRO 62 HB3 -0.08 0.02 0.05 -0.04 2.02 1.97 1imlA4 PRO 62 HG2 -0.35 0.13 0.06 -0.04 2.03 1.82 1imlA4 PRO 62 HG3 -0.19 0.02 0.05 -0.04 2.03 1.87 1imlA4 PRO 62 HD2 -0.18 0.15 0.12 -0.04 3.68 3.74 1imlA4 PRO 62 HD3 -0.04 0.06 0.10 -0.04 3.65 3.73 1imlA4 LYS 63 H -0.01 0.12 0.12 -0.55 8.42 8.09 1imlA4 LYS 63 HA -0.02 0.18 0.28 -0.75 4.32 4.00 1imlA4 LYS 63 HB2 0.00 0.01 0.10 -0.04 1.87 1.95 1imlA4 LYS 63 HB3 0.01 0.04 0.12 -0.04 1.79 1.92 1imlA4 LYS 63 HG2 0.02 -0.05 -0.21 -0.04 1.46 1.17 1imlA4 LYS 63 HG3 0.02 0.00 -0.02 -0.04 1.46 1.42 1imlA4 LYS 63 HD2 0.02 0.06 0.06 -0.04 1.69 1.79 1imlA4 LYS 63 HD3 0.02 -0.16 0.04 -0.04 1.68 1.53 1imlA4 LYS 63 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1imlA4 LYS 63 HE3 0.03 0.01 0.01 -0.04 2.99 3.01 1imlA4 GLY 64 H -0.02 -0.05 -0.84 -0.55 8.43 6.98 1imlA4 GLY 64 HA2 0.01 0.21 0.39 -0.51 4.01 4.11 1imlA4 GLY 64 HA3 0.05 -0.10 0.22 -0.51 4.01 3.67 1imlA4 PHE 65 H 0.13 0.03 -0.17 -0.55 8.34 7.77 1imlA4 PHE 65 HA 0.03 0.10 0.35 -0.75 4.62 4.34 1imlA4 PHE 65 HB2 0.02 0.05 -0.30 -0.04 3.15 2.89 1imlA4 PHE 65 HB3 0.02 -0.02 -0.02 -0.04 3.06 3.00 1imlA4 PHE 65 HD2 0.03 -0.01 0.05 -0.04 7.28 7.32 1imlA4 PHE 65 HE2 0.04 -0.02 0.02 -0.04 7.38 7.39 1imlA4 PHE 65 HZ 0.04 -0.02 0.02 -0.04 7.32 7.32 1imlA4 GLY 66 H 0.17 0.04 0.03 -0.55 8.43 8.12 1imlA4 GLY 66 HA2 0.11 0.24 0.92 -0.51 4.01 4.77 1imlA4 GLY 66 HA3 0.08 0.05 0.37 -0.51 4.01 4.00 1imlA4 ARG 67 H 0.06 0.27 0.16 -0.55 8.46 8.41 1imlA4 ARG 67 HA 0.05 0.03 0.26 -0.75 4.34 3.92 1imlA4 ARG 67 HB2 0.03 -0.05 0.13 -0.04 1.90 1.97 1imlA4 ARG 67 HB3 0.04 0.30 0.10 -0.04 1.80 2.20 1imlA4 ARG 67 HG2 0.03 -0.05 -0.26 -0.04 1.67 1.35 1imlA4 ARG 67 HG3 0.03 0.02 -0.34 -0.04 1.67 1.34 1imlA4 ARG 67 HD2 0.03 0.04 -0.10 -0.04 3.22 3.15 1imlA4 ARG 67 HD3 0.02 -0.02 -0.13 -0.04 3.22 3.05 1imlA4 GLY 68 H 0.03 0.15 0.11 -0.55 8.43 8.18 1imlA4 GLY 68 HA2 0.03 0.10 0.64 -0.51 4.01 4.26 1imlA4 GLY 68 HA3 0.03 0.07 0.31 -0.51 4.01 3.91 1imlA4 GLY 69 H 0.03 0.24 0.10 -0.55 8.43 8.25 1imlA4 GLY 69 HA2 0.02 0.05 0.20 -0.51 4.01 3.77 1imlA4 GLY 69 HA3 0.02 0.15 0.47 -0.51 4.01 4.14 1imlA4 ALA 70 H 0.02 0.16 0.12 -0.55 8.40 8.16 1imlA4 ALA 70 HA 0.03 0.17 0.61 -0.75 4.34 4.40 1imlA4 ALA 70 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 1imlA4 GLU 71 H 0.03 0.07 0.02 -0.55 8.60 8.17 1imlA4 GLU 71 HA 0.08 0.17 0.79 -0.75 4.29 4.57 1imlA4 GLU 71 HB2 0.01 -0.06 0.13 -0.04 2.09 2.13 1imlA4 GLU 71 HB3 -0.01 0.01 0.10 -0.04 1.99 2.06 1imlA4 GLU 71 HG2 -0.06 0.00 -0.03 -0.04 2.34 2.21 1imlA4 GLU 71 HG3 0.03 0.06 0.04 -0.04 2.34 2.43 1imlA4 SER 72 H 0.18 0.24 -0.17 -0.55 8.46 8.15 1imlA4 SER 72 HA 0.06 0.07 0.51 -0.75 4.49 4.37 1imlA4 SER 72 HB2 0.05 -0.10 -0.49 -0.04 3.95 3.37 1imlA4 SER 72 HB3 0.07 0.00 0.02 -0.04 3.93 3.98 1imlA4 HIS 73 H 0.12 0.13 -0.01 -0.55 8.41 8.11 1imlA4 HIS 73 HA 0.04 0.18 0.77 -0.75 4.63 4.86 1imlA4 HIS 73 HB2 0.10 0.03 -0.06 -0.04 3.26 3.29 1imlA4 HIS 73 HB3 0.06 -0.16 0.18 -0.04 3.20 3.24 1imlA4 HIS 73 HD2 0.03 -0.00 -0.01 -0.04 6.97 6.94 1imlA4 HIS 73 HE1 0.02 0.03 -0.04 -0.04 7.75 7.72 1imlA4 THR 74 H 0.18 0.06 0.15 -0.55 8.28 8.12 1imlA4 THR 74 HA 0.08 0.12 0.48 -0.75 4.39 4.32 1imlA4 THR 74 HB 0.13 -0.04 0.09 -0.04 4.32 4.46 1imlA4 THR 74 HG23 0.07 0.01 0.04 -0.04 1.22 1.30 1imlA4 PHE 75 H 0.29 -0.09 -0.18 -0.55 8.34 7.80 1imlA4 PHE 75 HA 0.02 0.15 0.56 -0.75 4.62 4.59 1imlA4 PHE 75 HB2 0.03 -0.05 0.05 -0.04 3.15 3.14 1imlA4 PHE 75 HB3 -0.02 0.18 -0.08 -0.04 3.06 3.11 1imlA4 PHE 75 HD2 -0.00 0.05 -0.01 -0.04 7.28 7.27 1imlA4 PHE 75 HE2 -0.00 0.01 0.00 -0.04 7.38 7.35 1imlA4 PHE 75 HZ 0.00 0.01 0.01 -0.04 7.32 7.29 1imlA4 LYS 76 H -0.38 0.09 0.01 -0.55 8.42 7.58 1imlA4 LYS 76 HA -0.08 0.22 0.33 -0.75 4.32 4.04 1imlA4 LYS 76 HB2 -0.08 0.05 0.06 -0.04 1.87 1.85 1imlA4 LYS 76 HB3 -0.23 0.03 0.05 -0.04 1.79 1.61 1imlA4 LYS 76 HG2 -0.16 0.01 0.05 -0.04 1.46 1.32 1imlA4 LYS 76 HG3 0.11 -0.05 0.03 -0.04 1.46 1.52 1imlA4 LYS 76 HD2 0.05 -0.00 0.01 -0.04 1.69 1.71 1imlA4 LYS 76 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1imlA4 LYS 76 HE2 -0.04 0.02 0.02 -0.04 2.99 2.95 1imlA4 LYS 76 HE3 -0.07 0.00 0.02 -0.04 2.99 2.90