============================================================================= 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 21.609 6.557 -2.619 -99.200 -91.000 PHE 12 1.000 17.775 13.352 -0.053 -99.200 -91.000 TRP 23 1.040 6.186 2.948 0.453 -99.200 -91.000 TRP6 23 1.020 5.166 0.849 0.136 -99.200 -91.000 HIS 24 0.900 12.693 1.564 -4.665 -99.200 -91.000 HIS 42 0.900 0.278 5.616 -1.135 -99.200 -91.000 HIS 45 0.900 -4.797 -4.765 5.133 -99.200 -91.000 TYR 50 0.840 -4.336 -2.961 -2.145 -99.200 -91.000 HIS 53 0.900 -13.010 5.073 -0.199 -99.200 -91.000 TYR 56 0.840 -7.880 1.557 3.284 -99.200 -91.000 PHE 60 1.000 -7.823 -5.430 3.027 -99.200 -91.000 PHE 65 1.000 -20.704 -8.593 -5.610 -99.200 -91.000 HIS 73 0.900 -12.079 -14.107 -1.399 -99.200 -91.000 PHE 75 1.000 -0.646 -16.715 -1.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA41 PRO 1 HA -0.02 -0.03 0.23 -0.51 4.44 4.10 1imlA41 PRO 1 HB2 -0.06 -0.03 0.11 -0.04 2.28 2.26 1imlA41 PRO 1 HB3 -0.04 0.00 0.08 -0.04 2.02 2.02 1imlA41 PRO 1 HG2 -0.12 0.04 0.16 -0.04 2.03 2.08 1imlA41 PRO 1 HG3 -0.07 0.04 0.10 -0.04 2.03 2.07 1imlA41 PRO 1 HD2 -0.13 -0.18 0.16 -0.04 3.68 3.49 1imlA41 PRO 1 HD3 -0.06 0.05 0.10 -0.04 3.65 3.70 1imlA41 LYS 2 H -0.11 0.22 0.17 -0.55 8.42 8.15 1imlA41 LYS 2 HA -0.05 -0.08 0.85 -0.75 4.32 4.28 1imlA41 LYS 2 HB2 -0.05 0.02 -0.01 -0.04 1.87 1.79 1imlA41 LYS 2 HB3 -0.01 0.23 0.19 -0.04 1.79 2.15 1imlA41 LYS 2 HG2 0.01 -0.03 -0.07 -0.04 1.46 1.33 1imlA41 LYS 2 HG3 -0.01 0.01 -0.72 -0.04 1.46 0.70 1imlA41 LYS 2 HD2 -0.00 -0.00 -0.11 -0.04 1.69 1.53 1imlA41 LYS 2 HD3 -0.03 -0.04 -0.11 -0.04 1.68 1.46 1imlA41 LYS 2 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.86 1imlA41 LYS 2 HE3 -0.01 0.05 -0.12 -0.04 2.99 2.87 1imlA41 CYS 3 H -0.06 0.67 0.33 -0.55 8.50 8.89 1imlA41 CYS 3 HA -0.31 0.34 0.43 -0.75 4.58 4.28 1imlA41 CYS 3 HB2 -0.21 0.05 0.06 -0.04 2.97 2.84 1imlA41 CYS 3 HB3 0.09 -0.30 0.26 -0.04 2.97 2.97 1imlA41 PRO 4 HA -0.21 0.11 0.55 -0.51 4.44 4.39 1imlA41 PRO 4 HB2 -0.53 0.11 -0.01 -0.04 2.28 1.80 1imlA41 PRO 4 HB3 -0.46 -0.03 0.16 -0.04 2.02 1.66 1imlA41 PRO 4 HG2 -4.83 0.01 0.00 -0.04 2.03 -2.83 1imlA41 PRO 4 HG3 -1.22 0.05 0.07 -0.04 2.03 0.89 1imlA41 PRO 4 HD2 -0.88 -0.12 0.23 -0.04 3.68 2.86 1imlA41 PRO 4 HD3 -0.86 0.56 0.35 -0.04 3.65 3.66 1imlA41 LYS 5 H 0.10 -0.08 -0.26 -0.55 8.42 7.63 1imlA41 LYS 5 HA 0.22 0.31 0.69 -0.75 4.32 4.78 1imlA41 LYS 5 HB2 0.50 -0.05 0.05 -0.04 1.87 2.32 1imlA41 LYS 5 HB3 0.23 -0.14 0.05 -0.04 1.79 1.88 1imlA41 LYS 5 HG2 0.13 0.05 -0.07 -0.04 1.46 1.53 1imlA41 LYS 5 HG3 0.11 0.02 -0.06 -0.04 1.46 1.49 1imlA41 LYS 5 HD2 0.19 0.11 0.09 -0.04 1.69 2.04 1imlA41 LYS 5 HD3 0.36 -0.06 -0.04 -0.04 1.68 1.90 1imlA41 LYS 5 HE2 -0.04 0.04 0.07 -0.04 2.99 3.02 1imlA41 LYS 5 HE3 -0.08 -0.06 0.11 -0.04 2.99 2.92 1imlA41 CYS 6 H 0.17 -0.05 0.09 -0.55 8.50 8.17 1imlA41 CYS 6 HA 0.08 0.24 0.62 -0.75 4.58 4.77 1imlA41 CYS 6 HB2 0.06 0.07 0.00 -0.04 2.97 3.06 1imlA41 CYS 6 HB3 0.11 0.01 0.01 -0.04 2.97 3.06 1imlA41 ASP 7 H 0.08 0.02 -0.10 -0.55 8.40 7.85 1imlA41 ASP 7 HA 0.03 0.15 0.25 -0.75 4.63 4.31 1imlA41 ASP 7 HB2 0.03 0.10 -0.46 -0.04 2.71 2.35 1imlA41 ASP 7 HB3 0.03 -0.04 0.29 -0.04 2.70 2.94 1imlA41 LYS 8 H 0.15 -0.01 0.15 -0.55 8.42 8.17 1imlA41 LYS 8 HA 0.06 0.26 0.66 -0.75 4.32 4.55 1imlA41 LYS 8 HB2 0.07 -0.05 -0.02 -0.04 1.87 1.82 1imlA41 LYS 8 HB3 0.14 0.08 0.11 -0.04 1.79 2.09 1imlA41 LYS 8 HG2 0.01 -0.04 0.14 -0.04 1.46 1.52 1imlA41 LYS 8 HG3 0.01 0.15 0.09 -0.04 1.46 1.68 1imlA41 LYS 8 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 1imlA41 LYS 8 HD3 -0.05 0.02 -0.04 -0.04 1.68 1.56 1imlA41 LYS 8 HE2 -0.17 -0.01 -0.00 -0.04 2.99 2.77 1imlA41 LYS 8 HE3 -0.26 -0.02 0.01 -0.04 2.99 2.67 1imlA41 GLU 9 H 0.10 0.21 0.17 -0.55 8.60 8.54 1imlA41 GLU 9 HA 0.05 0.09 1.00 -0.75 4.29 4.67 1imlA41 GLU 9 HB2 0.09 -0.00 -0.13 -0.04 2.09 2.01 1imlA41 GLU 9 HB3 0.06 0.18 0.09 -0.04 1.99 2.28 1imlA41 GLU 9 HG2 0.03 0.05 -0.03 -0.04 2.34 2.35 1imlA41 GLU 9 HG3 0.04 -0.02 -0.13 -0.04 2.34 2.18 1imlA41 VAL 10 H 0.06 0.43 0.08 -0.55 8.24 8.26 1imlA41 VAL 10 HA 0.32 0.03 0.19 -0.75 4.13 3.92 1imlA41 VAL 10 HB -0.07 0.07 -0.13 -0.04 2.12 1.95 1imlA41 VAL 10 HG13 -0.00 0.07 -0.26 -0.04 0.97 0.73 1imlA41 VAL 10 HG23 -0.71 -0.04 -0.42 -0.04 0.95 -0.26 1imlA41 TYR 11 H 0.31 0.07 0.09 -0.55 8.29 8.21 1imlA41 TYR 11 HA 0.10 0.16 0.56 -0.75 4.56 4.63 1imlA41 TYR 11 HB2 0.09 0.07 0.12 -0.04 3.06 3.29 1imlA41 TYR 11 HB3 0.11 -0.07 0.05 -0.04 2.98 3.03 1imlA41 TYR 11 HD2 0.08 0.02 0.01 -0.04 7.15 7.22 1imlA41 TYR 11 HE2 0.04 0.02 0.01 -0.04 6.85 6.88 1imlA41 PHE 12 H -0.18 0.11 0.07 -0.55 8.34 7.79 1imlA41 PHE 12 HA -0.09 0.17 0.21 -0.75 4.62 4.16 1imlA41 PHE 12 HB2 -0.28 0.06 0.14 -0.04 3.15 3.04 1imlA41 PHE 12 HB3 -0.09 -0.14 0.24 -0.04 3.06 3.02 1imlA41 PHE 12 HD2 -0.05 -0.01 0.04 -0.04 7.28 7.22 1imlA41 PHE 12 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.33 1imlA41 PHE 12 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 1imlA41 ALA 13 H 0.16 0.14 0.10 -0.55 8.40 8.25 1imlA41 ALA 13 HA -0.47 0.14 -0.06 -0.75 4.34 3.20 1imlA41 ALA 13 HB3 -0.01 0.01 0.05 -0.04 1.41 1.43 1imlA41 GLU 14 H 0.07 0.08 -0.68 -0.55 8.60 7.53 1imlA41 GLU 14 HA 0.04 0.19 0.73 -0.75 4.29 4.49 1imlA41 GLU 14 HB2 0.15 -0.05 0.04 -0.04 2.09 2.18 1imlA41 GLU 14 HB3 0.15 -0.08 0.23 -0.04 1.99 2.24 1imlA41 GLU 14 HG2 0.07 0.00 0.02 -0.04 2.34 2.39 1imlA41 GLU 14 HG3 0.06 0.01 0.07 -0.04 2.34 2.43 1imlA41 ARG 15 H -0.04 0.21 -0.38 -0.55 8.46 7.69 1imlA41 ARG 15 HA 0.05 0.36 0.92 -0.75 4.34 4.92 1imlA41 ARG 15 HB2 0.02 -0.12 -0.12 -0.04 1.90 1.64 1imlA41 ARG 15 HB3 0.02 0.30 -0.07 -0.04 1.80 2.01 1imlA41 ARG 15 HG2 -0.16 0.04 0.14 -0.04 1.67 1.64 1imlA41 ARG 15 HG3 -0.05 -0.14 -0.21 -0.04 1.67 1.23 1imlA41 ARG 15 HD2 0.01 0.09 -0.03 -0.04 3.22 3.25 1imlA41 ARG 15 HD3 -0.19 -0.12 0.03 -0.04 3.22 2.90 1imlA41 VAL 16 H 0.11 0.57 0.20 -0.55 8.24 8.57 1imlA41 VAL 16 HA 0.05 0.13 0.67 -0.75 4.13 4.22 1imlA41 VAL 16 HB 0.03 0.11 0.09 -0.04 2.12 2.31 1imlA41 VAL 16 HG13 0.00 0.03 -0.22 -0.04 0.97 0.74 1imlA41 VAL 16 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 1imlA41 THR 17 H 0.09 0.20 0.12 -0.55 8.28 8.14 1imlA41 THR 17 HA 0.25 0.10 0.80 -0.75 4.39 4.79 1imlA41 THR 17 HB 0.07 0.03 0.04 -0.04 4.32 4.43 1imlA41 THR 17 HG23 0.06 -0.03 -0.12 -0.04 1.22 1.10 1imlA41 SER 18 H 0.33 0.28 -0.09 -0.55 8.46 8.43 1imlA41 SER 18 HA 0.16 -0.00 0.46 -0.75 4.49 4.35 1imlA41 SER 18 HB2 0.21 0.23 -0.43 -0.04 3.95 3.91 1imlA41 SER 18 HB3 0.37 0.03 -0.13 -0.04 3.93 4.16 1imlA41 LEU 19 H 0.11 0.19 0.09 -0.55 8.37 8.22 1imlA41 LEU 19 HA 0.08 0.05 0.24 -0.75 4.35 3.97 1imlA41 LEU 19 HB2 0.34 0.27 -0.07 -0.04 1.64 2.14 1imlA41 LEU 19 HB3 0.12 -0.01 0.16 -0.04 1.64 1.87 1imlA41 LEU 19 HG 0.21 -0.06 -0.19 -0.04 1.64 1.55 1imlA41 LEU 19 HD13 0.06 0.03 0.01 -0.04 0.93 0.98 1imlA41 LEU 19 HD23 0.22 0.03 -0.38 -0.04 0.89 0.72 1imlA41 GLY 20 H 0.09 -0.00 -0.35 -0.55 8.43 7.62 1imlA41 GLY 20 HA2 0.02 -0.02 0.17 -0.51 4.01 3.67 1imlA41 GLY 20 HA3 0.01 0.08 0.32 -0.51 4.01 3.91 1imlA41 LYS 21 H -0.00 0.25 -0.66 -0.55 8.42 7.46 1imlA41 LYS 21 HA -0.13 0.04 0.54 -0.75 4.32 4.02 1imlA41 LYS 21 HB2 -0.29 0.05 0.17 -0.04 1.87 1.77 1imlA41 LYS 21 HB3 -0.16 0.04 -0.01 -0.04 1.79 1.63 1imlA41 LYS 21 HG2 -0.48 0.04 0.16 -0.04 1.46 1.15 1imlA41 LYS 21 HG3 -0.51 0.01 0.05 -0.04 1.46 0.97 1imlA41 LYS 21 HD2 -0.08 0.29 -0.04 -0.04 1.69 1.81 1imlA41 LYS 21 HD3 -0.13 -0.13 0.04 -0.04 1.68 1.43 1imlA41 LYS 21 HE2 -0.12 0.02 -0.02 -0.04 2.99 2.83 1imlA41 LYS 21 HE3 -0.07 -0.04 0.01 -0.04 2.99 2.85 1imlA41 ASP 22 H -0.16 0.13 0.05 -0.55 8.40 7.87 1imlA41 ASP 22 HA 0.06 -0.01 0.48 -0.75 4.63 4.41 1imlA41 ASP 22 HB2 -0.08 0.02 -0.16 -0.04 2.71 2.45 1imlA41 ASP 22 HB3 0.02 -0.00 -0.04 -0.04 2.70 2.65 1imlA41 TRP 23 H 0.26 0.69 0.35 -0.55 7.97 8.71 1imlA41 TRP 23 HA -0.20 0.03 0.86 -0.75 4.62 4.56 1imlA41 TRP 23 HB2 -0.04 0.06 -0.17 -0.04 3.23 3.04 1imlA41 TRP 23 HB3 -0.06 -0.12 -0.01 -0.04 3.23 3.00 1imlA41 TRP 23 HD1 0.01 0.07 -0.12 -0.04 7.22 7.13 1imlA41 TRP 23 HE1 0.05 0.26 0.14 -0.04 10.20 10.60 1imlA41 TRP 23 HE3 -0.02 -0.16 -0.04 -0.04 7.59 7.33 1imlA41 TRP 23 HZ2 0.05 -0.07 -0.17 -0.04 7.44 7.21 1imlA41 TRP 23 HZ3 0.00 0.11 -0.25 -0.04 7.13 6.95 1imlA41 TRP 23 HH2 0.03 -0.04 -0.37 -0.04 7.19 6.76 1imlA41 HIS 24 H 0.06 0.01 0.15 -0.55 8.41 8.08 1imlA41 HIS 24 HA 0.10 0.46 0.58 -0.75 4.63 5.01 1imlA41 HIS 24 HB2 0.09 -0.09 0.11 -0.04 3.26 3.34 1imlA41 HIS 24 HB3 0.06 0.02 0.13 -0.04 3.20 3.37 1imlA41 HIS 24 HD2 0.08 0.18 -0.09 -0.04 6.97 7.09 1imlA41 HIS 24 HE1 0.04 -0.13 -0.14 -0.04 7.75 7.48 1imlA41 ARG 25 H 0.15 0.23 0.14 -0.55 8.46 8.43 1imlA41 ARG 25 HA 0.03 0.11 0.25 -0.75 4.34 3.96 1imlA41 ARG 25 HB2 0.05 -0.03 0.15 -0.04 1.90 2.03 1imlA41 ARG 25 HB3 0.02 0.02 0.05 -0.04 1.80 1.84 1imlA41 ARG 25 HG2 0.00 0.02 -0.04 -0.04 1.67 1.61 1imlA41 ARG 25 HG3 0.01 0.08 -0.00 -0.04 1.67 1.72 1imlA41 ARG 25 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1imlA41 ARG 25 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 1imlA41 PRO 26 HA -0.01 0.13 0.33 -0.51 4.44 4.38 1imlA41 PRO 26 HB2 0.02 0.04 -0.18 -0.04 2.28 2.12 1imlA41 PRO 26 HB3 0.00 0.05 0.02 -0.04 2.02 2.05 1imlA41 PRO 26 HG2 0.01 0.03 0.01 -0.04 2.03 2.04 1imlA41 PRO 26 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 1imlA41 PRO 26 HD2 0.10 -0.04 0.04 -0.04 3.68 3.74 1imlA41 PRO 26 HD3 0.05 0.10 0.17 -0.04 3.65 3.93 1imlA41 CYS 27 H 0.10 0.00 -0.51 -0.55 8.50 7.54 1imlA41 CYS 27 HA 0.04 0.07 0.27 -0.75 4.58 4.20 1imlA41 CYS 27 HB2 0.21 -0.01 0.07 -0.04 2.97 3.20 1imlA41 CYS 27 HB3 0.18 0.01 -0.16 -0.04 2.97 2.96 1imlA41 LEU 28 H -0.07 0.33 -0.30 -0.55 8.37 7.78 1imlA41 LEU 28 HA -0.42 -0.01 0.29 -0.75 4.35 3.46 1imlA41 LEU 28 HB2 -0.31 0.08 0.03 -0.04 1.64 1.40 1imlA41 LEU 28 HB3 -0.35 0.06 0.09 -0.04 1.64 1.39 1imlA41 LEU 28 HG -1.06 -0.03 -0.11 -0.04 1.64 0.40 1imlA41 LEU 28 HD13 -1.38 -0.01 -0.13 -0.04 0.93 -0.62 1imlA41 LEU 28 HD23 -0.75 -0.02 -0.15 -0.04 0.89 -0.06 1imlA41 LYS 29 H -0.23 0.28 0.40 -0.55 8.42 8.32 1imlA41 LYS 29 HA -0.15 0.03 0.89 -0.75 4.32 4.33 1imlA41 LYS 29 HB2 -0.09 0.26 -0.01 -0.04 1.87 2.00 1imlA41 LYS 29 HB3 -0.09 0.10 -0.13 -0.04 1.79 1.64 1imlA41 LYS 29 HG2 -0.06 -0.13 -0.49 -0.04 1.46 0.74 1imlA41 LYS 29 HG3 -0.08 0.01 -0.13 -0.04 1.46 1.22 1imlA41 LYS 29 HD2 -0.04 -0.05 -0.13 -0.04 1.69 1.43 1imlA41 LYS 29 HD3 -0.04 0.10 -0.09 -0.04 1.68 1.61 1imlA41 LYS 29 HE2 -0.03 -0.09 -0.26 -0.04 2.99 2.57 1imlA41 LYS 29 HE3 -0.02 0.01 -0.09 -0.04 2.99 2.84 1imlA41 CYS 30 H -0.08 0.48 0.20 -0.55 8.50 8.55 1imlA41 CYS 30 HA -0.11 0.07 0.30 -0.75 4.58 4.09 1imlA41 CYS 30 HB2 0.01 0.26 0.22 -0.04 2.97 3.42 1imlA41 CYS 30 HB3 -0.00 -0.30 0.13 -0.04 2.97 2.76 1imlA41 GLU 31 H -0.22 -0.08 0.21 -0.55 8.60 7.96 1imlA41 GLU 31 HA -0.10 0.18 0.60 -0.75 4.29 4.22 1imlA41 GLU 31 HB2 -0.63 0.18 -0.18 -0.04 2.09 1.42 1imlA41 GLU 31 HB3 -0.50 -0.02 0.04 -0.04 1.99 1.46 1imlA41 GLU 31 HG2 -0.10 0.05 0.04 -0.04 2.34 2.29 1imlA41 GLU 31 HG3 -0.01 -0.03 0.12 -0.04 2.34 2.37 1imlA41 LYS 32 H 0.12 -0.30 0.16 -0.55 8.42 7.85 1imlA41 LYS 32 HA 0.16 0.34 0.86 -0.75 4.32 4.92 1imlA41 LYS 32 HB2 0.41 -0.22 0.07 -0.04 1.87 2.09 1imlA41 LYS 32 HB3 0.12 0.03 -0.04 -0.04 1.79 1.85 1imlA41 LYS 32 HG2 0.26 0.20 -0.03 -0.04 1.46 1.85 1imlA41 LYS 32 HG3 -0.22 -0.00 -0.09 -0.04 1.46 1.11 1imlA41 LYS 32 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.59 1imlA41 LYS 32 HD3 -0.01 0.07 0.06 -0.04 1.68 1.76 1imlA41 LYS 32 HE2 -0.23 0.04 0.08 -0.04 2.99 2.85 1imlA41 LYS 32 HE3 -0.17 0.02 0.01 -0.04 2.99 2.81 1imlA41 CYS 33 H 0.09 -0.33 0.17 -0.55 8.50 7.89 1imlA41 CYS 33 HA 0.04 0.32 0.86 -0.75 4.58 5.04 1imlA41 CYS 33 HB2 0.03 0.12 -0.09 -0.04 2.97 3.00 1imlA41 CYS 33 HB3 0.05 0.02 -0.01 -0.04 2.97 3.00 1imlA41 GLY 34 H 0.02 -0.27 0.04 -0.55 8.43 7.68 1imlA41 GLY 34 HA2 -0.02 0.11 0.23 -0.51 4.01 3.82 1imlA41 GLY 34 HA3 -0.00 0.27 0.75 -0.51 4.01 4.51 1imlA41 LYS 35 H -0.01 -0.01 0.16 -0.55 8.42 8.01 1imlA41 LYS 35 HA -0.01 0.21 0.59 -0.75 4.32 4.35 1imlA41 LYS 35 HB2 0.01 -0.03 -0.10 -0.04 1.87 1.70 1imlA41 LYS 35 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 1imlA41 LYS 35 HG2 -0.01 -0.04 0.17 -0.04 1.46 1.54 1imlA41 LYS 35 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 1imlA41 LYS 35 HD2 -0.01 0.22 -0.03 -0.04 1.69 1.84 1imlA41 LYS 35 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 1imlA41 LYS 35 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1imlA41 LYS 35 HE3 0.02 -0.08 -0.00 -0.04 2.99 2.89 1imlA41 THR 36 H -0.03 0.13 0.11 -0.55 8.28 7.94 1imlA41 THR 36 HA -0.08 0.13 0.52 -0.75 4.39 4.22 1imlA41 THR 36 HB -0.04 -0.02 0.03 -0.04 4.32 4.25 1imlA41 THR 36 HG23 -0.06 0.06 0.04 -0.04 1.22 1.23 1imlA41 LEU 37 H -0.14 0.57 0.33 -0.55 8.37 8.58 1imlA41 LEU 37 HA -0.08 0.06 0.80 -0.75 4.35 4.37 1imlA41 LEU 37 HB2 -0.46 0.25 -0.05 -0.04 1.64 1.34 1imlA41 LEU 37 HB3 -0.30 -0.19 0.03 -0.04 1.64 1.14 1imlA41 LEU 37 HG -0.16 0.01 -0.14 -0.04 1.64 1.31 1imlA41 LEU 37 HD13 -0.29 -0.02 -0.56 -0.04 0.93 0.02 1imlA41 LEU 37 HD23 -0.01 -0.03 -0.31 -0.04 0.89 0.50 1imlA41 THR 38 H -0.05 -0.05 0.12 -0.55 8.28 7.76 1imlA41 THR 38 HA -0.05 0.30 0.69 -0.75 4.39 4.57 1imlA41 THR 38 HB 0.01 -0.14 0.12 -0.04 4.32 4.26 1imlA41 THR 38 HG23 -0.01 0.05 0.08 -0.04 1.22 1.30 1imlA41 SER 39 H -0.01 0.17 0.14 -0.55 8.46 8.22 1imlA41 SER 39 HA -0.01 0.14 0.32 -0.75 4.49 4.18 1imlA41 SER 39 HB2 0.00 0.05 0.11 -0.04 3.95 4.07 1imlA41 SER 39 HB3 -0.01 0.05 0.14 -0.04 3.93 4.06 1imlA41 GLY 40 H 0.04 -0.15 -0.55 -0.55 8.43 7.23 1imlA41 GLY 40 HA2 0.15 0.07 0.17 -0.51 4.01 3.89 1imlA41 GLY 40 HA3 0.03 0.15 0.55 -0.51 4.01 4.23 1imlA41 GLY 41 H 0.13 -0.02 0.08 -0.55 8.43 8.08 1imlA41 GLY 41 HA2 -0.01 0.28 0.77 -0.51 4.01 4.55 1imlA41 GLY 41 HA3 0.02 -0.02 0.37 -0.51 4.01 3.87 1imlA41 HIS 42 H 0.27 -0.13 0.05 -0.55 8.41 8.05 1imlA41 HIS 42 HA -0.03 0.02 0.49 -0.75 4.63 4.36 1imlA41 HIS 42 HB2 -0.05 0.25 0.12 -0.04 3.26 3.54 1imlA41 HIS 42 HB3 -0.07 -0.15 0.01 -0.04 3.20 2.94 1imlA41 HIS 42 HD2 -0.10 -0.28 -0.02 -0.04 6.97 6.53 1imlA41 HIS 42 HE1 -0.55 -0.01 -0.17 -0.04 7.75 6.98 1imlA41 ALA 43 H 0.12 0.86 0.29 -0.55 8.40 9.13 1imlA41 ALA 43 HA -0.20 0.16 0.75 -0.75 4.34 4.30 1imlA41 ALA 43 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.36 1imlA41 GLU 44 H 0.20 0.30 0.19 -0.55 8.60 8.74 1imlA41 GLU 44 HA 0.33 0.13 0.49 -0.75 4.29 4.48 1imlA41 GLU 44 HB2 0.11 0.13 -0.36 -0.04 2.09 1.93 1imlA41 GLU 44 HB3 0.17 -0.05 -0.28 -0.04 1.99 1.79 1imlA41 GLU 44 HG2 0.27 0.14 -0.78 -0.04 2.34 1.92 1imlA41 GLU 44 HG3 0.30 0.10 -0.59 -0.04 2.34 2.11 1imlA41 HIS 45 H 0.38 0.67 -0.10 -0.55 8.41 8.82 1imlA41 HIS 45 HA -0.04 0.15 0.86 -0.75 4.63 4.85 1imlA41 HIS 45 HB2 -0.36 -0.03 -0.12 -0.04 3.26 2.72 1imlA41 HIS 45 HB3 0.08 0.07 0.14 -0.04 3.20 3.46 1imlA41 HIS 45 HD2 -0.56 0.01 0.03 -0.04 6.97 6.40 1imlA41 HIS 45 HE1 -0.11 -0.01 -0.01 -0.04 7.75 7.59 1imlA41 GLU 46 H -0.07 0.17 0.01 -0.55 8.60 8.16 1imlA41 GLU 46 HA -0.02 0.00 0.36 -0.75 4.29 3.87 1imlA41 GLU 46 HB2 -0.38 -0.07 -0.29 -0.04 2.09 1.30 1imlA41 GLU 46 HB3 -0.12 0.17 0.02 -0.04 1.99 2.02 1imlA41 GLU 46 HG2 -0.09 -0.00 -0.01 -0.04 2.34 2.19 1imlA41 GLU 46 HG3 -0.03 0.04 -0.04 -0.04 2.34 2.26 1imlA41 GLY 47 H 0.14 0.10 0.03 -0.55 8.43 8.15 1imlA41 GLY 47 HA2 0.07 0.01 0.35 -0.51 4.01 3.93 1imlA41 GLY 47 HA3 0.09 0.19 0.45 -0.51 4.01 4.23 1imlA41 LYS 48 H 0.23 0.07 -0.85 -0.55 8.42 7.31 1imlA41 LYS 48 HA 0.16 0.25 0.83 -0.75 4.32 4.80 1imlA41 LYS 48 HB2 0.32 -0.03 0.07 -0.04 1.87 2.18 1imlA41 LYS 48 HB3 -0.03 0.02 0.02 -0.04 1.79 1.76 1imlA41 LYS 48 HG2 0.13 -0.05 -0.02 -0.04 1.46 1.48 1imlA41 LYS 48 HG3 0.12 0.15 -0.20 -0.04 1.46 1.48 1imlA41 LYS 48 HD2 0.15 -0.15 -0.08 -0.04 1.69 1.56 1imlA41 LYS 48 HD3 0.22 0.12 0.03 -0.04 1.68 2.00 1imlA41 LYS 48 HE2 0.15 -0.04 0.07 -0.04 2.99 3.12 1imlA41 LYS 48 HE3 0.11 -0.05 0.01 -0.04 2.99 3.01 1imlA41 PRO 49 HA 0.10 -0.00 0.74 -0.51 4.44 4.77 1imlA41 PRO 49 HB2 -0.26 0.00 -0.03 -0.04 2.28 1.96 1imlA41 PRO 49 HB3 -0.36 -0.01 0.04 -0.04 2.02 1.66 1imlA41 PRO 49 HG2 -0.42 0.09 0.12 -0.04 2.03 1.79 1imlA41 PRO 49 HG3 -1.63 -0.01 -0.02 -0.04 2.03 0.32 1imlA41 PRO 49 HD2 -0.03 0.17 0.17 -0.04 3.68 3.94 1imlA41 PRO 49 HD3 0.37 0.16 -0.13 -0.04 3.65 4.00 1imlA41 TYR 50 H 0.24 0.84 0.14 -0.55 8.29 8.96 1imlA41 TYR 50 HA 0.06 -0.07 0.50 -0.75 4.56 4.29 1imlA41 TYR 50 HB2 0.18 0.05 -0.18 -0.04 3.06 3.07 1imlA41 TYR 50 HB3 0.11 -0.19 -0.04 -0.04 2.98 2.82 1imlA41 TYR 50 HD2 0.11 -0.19 -0.11 -0.04 7.15 6.92 1imlA41 TYR 50 HE2 0.12 0.13 -0.33 -0.04 6.85 6.73 1imlA41 CYS 51 H 0.24 -0.04 0.08 -0.55 8.50 8.24 1imlA41 CYS 51 HA 0.11 0.14 0.29 -0.75 4.58 4.36 1imlA41 CYS 51 HB2 0.14 -0.17 -0.05 -0.04 2.97 2.85 1imlA41 CYS 51 HB3 0.10 -0.08 0.14 -0.04 2.97 3.08 1imlA41 ASN 52 H 0.07 0.10 0.23 -0.55 8.53 8.38 1imlA41 ASN 52 HA -0.13 0.22 0.82 -0.75 4.76 4.91 1imlA41 ASN 52 HB2 0.00 0.14 0.21 -0.04 2.88 3.18 1imlA41 ASN 52 HB3 0.03 0.01 0.10 -0.04 2.79 2.88 1imlA41 ASN 52 HD21 -0.03 -0.02 0.03 -0.04 7.03 6.96 1imlA41 ASN 52 HD22 -0.11 -0.00 -0.02 -0.04 7.74 7.57 1imlA41 HIS 53 H 0.11 0.13 0.21 -0.55 8.41 8.31 1imlA41 HIS 53 HA 0.08 -0.13 0.41 -0.75 4.63 4.25 1imlA41 HIS 53 HB2 0.02 0.01 -0.23 -0.04 3.26 3.02 1imlA41 HIS 53 HB3 0.03 0.08 -0.10 -0.04 3.20 3.17 1imlA41 HIS 53 HD2 0.05 0.03 0.02 -0.04 6.97 7.02 1imlA41 HIS 53 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1imlA41 PRO 54 HA 0.37 0.15 0.29 -0.51 4.44 4.74 1imlA41 PRO 54 HB2 0.09 0.09 -0.09 -0.04 2.28 2.32 1imlA41 PRO 54 HB3 0.10 0.10 0.05 -0.04 2.02 2.22 1imlA41 PRO 54 HG2 0.06 0.05 -0.02 -0.04 2.03 2.08 1imlA41 PRO 54 HG3 0.05 0.09 0.05 -0.04 2.03 2.17 1imlA41 PRO 54 HD2 0.07 0.03 0.11 -0.04 3.68 3.85 1imlA41 PRO 54 HD3 0.07 0.18 0.35 -0.04 3.65 4.20 1imlA41 CYS 55 H 0.10 0.12 -0.23 -0.55 8.50 7.94 1imlA41 CYS 55 HA 0.04 0.17 0.23 -0.75 4.58 4.26 1imlA41 CYS 55 HB2 0.14 -0.09 -0.04 -0.04 2.97 2.93 1imlA41 CYS 55 HB3 0.11 0.06 -0.06 -0.04 2.97 3.03 1imlA41 TYR 56 H 0.09 0.02 -0.46 -0.55 8.29 7.39 1imlA41 TYR 56 HA -0.09 0.06 0.31 -0.75 4.56 4.08 1imlA41 TYR 56 HB2 -0.05 0.25 -0.07 -0.04 3.06 3.15 1imlA41 TYR 56 HB3 -0.27 0.29 -0.05 -0.04 2.98 2.91 1imlA41 TYR 56 HD2 -0.08 0.01 -0.22 -0.04 7.15 6.82 1imlA41 TYR 56 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 1imlA41 SER 57 H -0.09 0.03 -0.43 -0.55 8.46 7.43 1imlA41 SER 57 HA 0.04 0.28 0.69 -0.75 4.49 4.74 1imlA41 SER 57 HB2 0.02 -0.03 0.01 -0.04 3.95 3.91 1imlA41 SER 57 HB3 0.33 -0.02 0.11 -0.04 3.93 4.31 1imlA41 ALA 58 H -0.03 0.32 -0.74 -0.55 8.40 7.40 1imlA41 ALA 58 HA 0.03 0.08 0.60 -0.75 4.34 4.30 1imlA41 ALA 58 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.38 1imlA41 MET 59 H -0.16 0.16 0.06 -0.55 8.47 7.99 1imlA41 MET 59 HA -0.08 0.18 0.80 -0.75 4.52 4.66 1imlA41 MET 59 HB2 -0.20 -0.03 0.01 -0.04 2.15 1.90 1imlA41 MET 59 HB3 -0.43 0.02 -0.11 -0.04 2.03 1.47 1imlA41 MET 59 HG2 -0.10 -0.01 0.07 -0.04 2.63 2.55 1imlA41 MET 59 HG3 -0.03 0.01 -0.01 -0.04 2.56 2.48 1imlA41 MET 59 HE3 -0.03 -0.00 -0.01 -0.04 2.10 2.02 1imlA41 PHE 60 H -0.17 0.04 -0.03 -0.55 8.34 7.62 1imlA41 PHE 60 HA -0.22 0.04 0.50 -0.75 4.62 4.19 1imlA41 PHE 60 HB2 -0.45 0.26 0.28 -0.04 3.15 3.20 1imlA41 PHE 60 HB3 -0.37 -0.00 0.16 -0.04 3.06 2.81 1imlA41 PHE 60 HD2 -0.50 0.02 0.05 -0.04 7.28 6.81 1imlA41 PHE 60 HE2 -0.40 0.00 0.00 -0.04 7.38 6.95 1imlA41 PHE 60 HZ -0.26 0.05 0.01 -0.04 7.32 7.08 1imlA41 GLY 61 H -0.01 0.28 0.15 -0.55 8.43 8.30 1imlA41 GLY 61 HA2 0.02 0.01 0.24 -0.51 4.01 3.78 1imlA41 GLY 61 HA3 0.02 0.11 0.57 -0.51 4.01 4.20 1imlA41 PRO 62 HA -0.03 0.01 0.43 -0.51 4.44 4.34 1imlA41 PRO 62 HB2 -0.02 0.03 0.17 -0.04 2.28 2.42 1imlA41 PRO 62 HB3 -0.05 0.06 0.13 -0.04 2.02 2.11 1imlA41 PRO 62 HG2 -0.02 0.04 0.12 -0.04 2.03 2.14 1imlA41 PRO 62 HG3 -0.06 0.05 0.15 -0.04 2.03 2.13 1imlA41 PRO 62 HD2 0.01 0.11 0.16 -0.04 3.68 3.92 1imlA41 PRO 62 HD3 0.00 -0.06 0.26 -0.04 3.65 3.82 1imlA41 LYS 63 H 0.01 -0.00 0.27 -0.55 8.42 8.15 1imlA41 LYS 63 HA 0.01 0.02 0.35 -0.75 4.32 3.95 1imlA41 LYS 63 HB2 0.01 0.09 -0.60 -0.04 1.87 1.32 1imlA41 LYS 63 HB3 0.01 -0.01 -0.21 -0.04 1.79 1.53 1imlA41 LYS 63 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 1imlA41 LYS 63 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 1imlA41 LYS 63 HD2 0.01 0.30 0.15 -0.04 1.69 2.10 1imlA41 LYS 63 HD3 0.01 -0.09 0.02 -0.04 1.68 1.57 1imlA41 LYS 63 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 1imlA41 LYS 63 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1imlA41 GLY 64 H 0.01 0.20 0.15 -0.55 8.43 8.25 1imlA41 GLY 64 HA2 -0.01 0.07 0.40 -0.51 4.01 3.95 1imlA41 GLY 64 HA3 0.00 0.05 0.43 -0.51 4.01 3.97 1imlA41 PHE 65 H 0.12 0.13 0.12 -0.55 8.34 8.16 1imlA41 PHE 65 HA -0.00 0.05 0.53 -0.75 4.62 4.45 1imlA41 PHE 65 HB2 -0.01 0.02 0.14 -0.04 3.15 3.27 1imlA41 PHE 65 HB3 -0.00 -0.04 -0.06 -0.04 3.06 2.91 1imlA41 PHE 65 HD2 -0.00 -0.02 -0.02 -0.04 7.28 7.19 1imlA41 PHE 65 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 1imlA41 PHE 65 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25 1imlA41 GLY 66 H 0.32 0.20 0.13 -0.55 8.43 8.54 1imlA41 GLY 66 HA2 0.08 0.08 0.79 -0.51 4.01 4.45 1imlA41 GLY 66 HA3 0.08 0.09 0.27 -0.51 4.01 3.94 1imlA41 ARG 67 H 0.01 0.10 -0.00 -0.55 8.46 8.02 1imlA41 ARG 67 HA -0.00 0.20 0.88 -0.75 4.34 4.67 1imlA41 ARG 67 HB2 -0.09 0.04 -0.10 -0.04 1.90 1.71 1imlA41 ARG 67 HB3 -0.20 0.00 -0.01 -0.04 1.80 1.55 1imlA41 ARG 67 HG2 -0.14 -0.03 0.00 -0.04 1.67 1.46 1imlA41 ARG 67 HG3 -0.06 0.04 0.08 -0.04 1.67 1.68 1imlA41 ARG 67 HD2 -0.19 0.01 -0.02 -0.04 3.22 2.98 1imlA41 ARG 67 HD3 -0.44 -0.02 -0.04 -0.04 3.22 2.68 1imlA41 GLY 68 H -0.01 0.03 0.07 -0.55 8.43 7.97 1imlA41 GLY 68 HA2 0.00 0.03 0.19 -0.51 4.01 3.72 1imlA41 GLY 68 HA3 -0.01 0.11 0.53 -0.51 4.01 4.13 1imlA41 GLY 69 H -0.00 0.27 0.13 -0.55 8.43 8.29 1imlA41 GLY 69 HA2 0.02 0.14 0.78 -0.51 4.01 4.43 1imlA41 GLY 69 HA3 -0.02 0.08 0.06 -0.51 4.01 3.63 1imlA41 ALA 70 H -0.01 0.05 0.04 -0.55 8.40 7.93 1imlA41 ALA 70 HA -0.00 0.24 0.92 -0.75 4.34 4.74 1imlA41 ALA 70 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 1imlA41 GLU 71 H -0.02 -0.03 -0.02 -0.55 8.60 7.99 1imlA41 GLU 71 HA -0.02 0.27 0.90 -0.75 4.29 4.68 1imlA41 GLU 71 HB2 -0.00 0.03 -0.08 -0.04 2.09 2.00 1imlA41 GLU 71 HB3 -0.00 -0.21 0.17 -0.04 1.99 1.91 1imlA41 GLU 71 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 1imlA41 GLU 71 HG3 -0.00 0.03 -0.08 -0.04 2.34 2.24 1imlA41 SER 72 H -0.04 0.02 0.00 -0.55 8.46 7.90 1imlA41 SER 72 HA -0.21 0.27 0.90 -0.75 4.49 4.70 1imlA41 SER 72 HB2 -0.03 -0.04 0.05 -0.04 3.95 3.90 1imlA41 SER 72 HB3 -0.09 0.03 0.06 -0.04 3.93 3.88 1imlA41 HIS 73 H 0.01 0.12 -0.06 -0.55 8.41 7.94 1imlA41 HIS 73 HA -0.02 0.12 0.57 -0.75 4.63 4.56 1imlA41 HIS 73 HB2 -0.03 -0.04 -0.02 -0.04 3.26 3.12 1imlA41 HIS 73 HB3 -0.02 -0.03 0.05 -0.04 3.20 3.16 1imlA41 HIS 73 HD2 -0.09 0.02 -0.12 -0.04 6.97 6.74 1imlA41 HIS 73 HE1 -0.07 -0.04 0.02 -0.04 7.75 7.61 1imlA41 THR 74 H 0.15 0.22 -0.15 -0.55 8.28 7.95 1imlA41 THR 74 HA 0.09 0.12 0.50 -0.75 4.39 4.35 1imlA41 THR 74 HB 0.10 0.05 0.14 -0.04 4.32 4.56 1imlA41 THR 74 HG23 0.05 0.04 0.11 -0.04 1.22 1.39 1imlA41 PHE 75 H 0.17 -0.04 0.14 -0.55 8.34 8.06 1imlA41 PHE 75 HA 0.04 0.27 0.94 -0.75 4.62 5.12 1imlA41 PHE 75 HB2 0.02 0.03 0.02 -0.04 3.15 3.18 1imlA41 PHE 75 HB3 0.02 -0.07 0.14 -0.04 3.06 3.10 1imlA41 PHE 75 HD2 0.03 -0.00 0.05 -0.04 7.28 7.32 1imlA41 PHE 75 HE2 0.03 0.01 0.01 -0.04 7.38 7.39 1imlA41 PHE 75 HZ 0.03 0.03 0.01 -0.04 7.32 7.34 1imlA41 LYS 76 H 0.09 -0.04 0.10 -0.55 8.42 8.01 1imlA41 LYS 76 HA -0.17 0.32 0.68 -0.75 4.32 4.40 1imlA41 LYS 76 HB2 -0.08 0.07 0.04 -0.04 1.87 1.86 1imlA41 LYS 76 HB3 -0.16 0.07 -0.15 -0.04 1.79 1.51 1imlA41 LYS 76 HG2 0.08 -0.12 0.08 -0.04 1.46 1.45 1imlA41 LYS 76 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 1imlA41 LYS 76 HD2 0.05 0.05 -0.02 -0.04 1.69 1.73 1imlA41 LYS 76 HD3 0.12 -0.01 0.00 -0.04 1.68 1.75 1imlA41 LYS 76 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 1imlA41 LYS 76 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96