============================================================================= 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 20.813 7.107 -3.627 -99.200 -91.000 PHE 12 1.000 18.012 10.625 1.233 -99.200 -91.000 TRP 23 1.040 6.051 2.880 0.657 -99.200 -91.000 TRP6 23 1.020 5.040 0.761 0.472 -99.200 -91.000 HIS 24 0.900 12.631 1.383 -4.235 -99.200 -91.000 HIS 42 0.900 0.679 5.285 -0.693 -99.200 -91.000 HIS 45 0.900 -2.934 -6.983 0.806 -99.200 -91.000 TYR 50 0.840 -3.878 -3.420 -2.673 -99.200 -91.000 HIS 53 0.900 -11.793 6.233 0.717 -99.200 -91.000 TYR 56 0.840 -7.157 -0.370 3.177 -99.200 -91.000 PHE 60 1.000 -8.084 -4.658 0.677 -99.200 -91.000 PHE 65 1.000 -6.663 10.285 13.757 -99.200 -91.000 HIS 73 0.900 -7.644 28.473 23.417 -99.200 -91.000 PHE 75 1.000 -2.874 20.343 27.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA31 PRO 1 HA -0.09 -0.10 0.26 -0.51 4.44 4.01 1imlA31 PRO 1 HB2 -0.10 0.00 0.20 -0.04 2.28 2.35 1imlA31 PRO 1 HB3 -0.04 -0.02 0.08 -0.04 2.02 2.00 1imlA31 PRO 1 HG2 -0.07 -0.01 0.05 -0.04 2.03 1.95 1imlA31 PRO 1 HG3 -0.02 -0.00 0.04 -0.04 2.03 2.01 1imlA31 PRO 1 HD2 -0.04 0.00 -0.00 -0.04 3.68 3.59 1imlA31 PRO 1 HD3 -0.03 0.01 0.04 -0.04 3.65 3.63 1imlA31 LYS 2 H -0.15 0.20 0.18 -0.55 8.42 8.10 1imlA31 LYS 2 HA -0.10 0.03 1.05 -0.75 4.32 4.55 1imlA31 LYS 2 HB2 -0.08 0.15 0.08 -0.04 1.87 1.99 1imlA31 LYS 2 HB3 -0.07 -0.02 -0.06 -0.04 1.79 1.60 1imlA31 LYS 2 HG2 -0.08 0.01 -0.05 -0.04 1.46 1.30 1imlA31 LYS 2 HG3 -0.13 -0.07 0.10 -0.04 1.46 1.31 1imlA31 LYS 2 HD2 -0.19 -0.03 -0.54 -0.04 1.69 0.88 1imlA31 LYS 2 HD3 -0.10 0.05 -0.22 -0.04 1.68 1.37 1imlA31 LYS 2 HE2 -0.11 0.03 -0.11 -0.04 2.99 2.76 1imlA31 LYS 2 HE3 -0.09 -0.01 -0.06 -0.04 2.99 2.79 1imlA31 CYS 3 H -0.11 0.41 0.21 -0.55 8.50 8.47 1imlA31 CYS 3 HA -0.36 0.36 0.43 -0.75 4.58 4.26 1imlA31 CYS 3 HB2 -0.44 0.06 0.02 -0.04 2.97 2.57 1imlA31 CYS 3 HB3 0.06 -0.26 0.25 -0.04 2.97 2.98 1imlA31 PRO 4 HA -0.24 0.10 0.39 -0.51 4.44 4.18 1imlA31 PRO 4 HB2 -0.55 0.05 -0.05 -0.04 2.28 1.69 1imlA31 PRO 4 HB3 -0.45 0.01 0.08 -0.04 2.02 1.61 1imlA31 PRO 4 HG2 -4.12 -0.00 -0.05 -0.04 2.03 -2.18 1imlA31 PRO 4 HG3 -1.15 0.05 0.06 -0.04 2.03 0.95 1imlA31 PRO 4 HD2 -1.19 -0.09 0.17 -0.04 3.68 2.53 1imlA31 PRO 4 HD3 -0.98 0.59 0.44 -0.04 3.65 3.66 1imlA31 LYS 5 H 0.04 -0.16 -0.53 -0.55 8.42 7.22 1imlA31 LYS 5 HA 0.19 0.34 0.80 -0.75 4.32 4.91 1imlA31 LYS 5 HB2 0.48 -0.09 0.09 -0.04 1.87 2.31 1imlA31 LYS 5 HB3 0.19 -0.12 0.05 -0.04 1.79 1.88 1imlA31 LYS 5 HG2 0.16 0.08 0.07 -0.04 1.46 1.73 1imlA31 LYS 5 HG3 0.08 -0.01 -0.10 -0.04 1.46 1.38 1imlA31 LYS 5 HD2 0.06 0.09 0.08 -0.04 1.69 1.88 1imlA31 LYS 5 HD3 -0.01 0.04 0.04 -0.04 1.68 1.71 1imlA31 LYS 5 HE2 0.03 0.01 -0.08 -0.04 2.99 2.91 1imlA31 LYS 5 HE3 0.08 -0.06 -0.45 -0.04 2.99 2.53 1imlA31 CYS 6 H 0.15 -0.06 0.04 -0.55 8.50 8.08 1imlA31 CYS 6 HA 0.05 0.24 0.51 -0.75 4.58 4.63 1imlA31 CYS 6 HB2 0.04 0.07 -0.01 -0.04 2.97 3.03 1imlA31 CYS 6 HB3 0.09 0.01 -0.03 -0.04 2.97 3.00 1imlA31 ASP 7 H 0.04 0.15 -0.03 -0.55 8.40 8.01 1imlA31 ASP 7 HA -0.01 0.12 0.32 -0.75 4.63 4.31 1imlA31 ASP 7 HB2 0.00 0.03 -0.29 -0.04 2.71 2.41 1imlA31 ASP 7 HB3 0.01 0.11 0.32 -0.04 2.70 3.10 1imlA31 LYS 8 H 0.11 -0.00 0.16 -0.55 8.42 8.13 1imlA31 LYS 8 HA 0.04 0.27 0.80 -0.75 4.32 4.68 1imlA31 LYS 8 HB2 0.08 -0.01 -0.11 -0.04 1.87 1.79 1imlA31 LYS 8 HB3 0.25 0.03 -0.04 -0.04 1.79 1.98 1imlA31 LYS 8 HG2 0.02 -0.05 0.16 -0.04 1.46 1.55 1imlA31 LYS 8 HG3 0.01 0.11 0.14 -0.04 1.46 1.67 1imlA31 LYS 8 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 1imlA31 LYS 8 HD3 -0.06 0.04 -0.03 -0.04 1.68 1.58 1imlA31 LYS 8 HE2 -0.19 -0.00 -0.00 -0.04 2.99 2.75 1imlA31 LYS 8 HE3 -0.41 -0.07 -0.04 -0.04 2.99 2.43 1imlA31 GLU 9 H 0.08 0.22 0.18 -0.55 8.60 8.53 1imlA31 GLU 9 HA 0.00 0.18 1.05 -0.75 4.29 4.77 1imlA31 GLU 9 HB2 0.04 -0.00 -0.15 -0.04 2.09 1.93 1imlA31 GLU 9 HB3 -0.01 0.14 0.07 -0.04 1.99 2.14 1imlA31 GLU 9 HG2 -0.00 0.05 -0.05 -0.04 2.34 2.30 1imlA31 GLU 9 HG3 0.01 -0.06 -0.20 -0.04 2.34 2.06 1imlA31 VAL 10 H -0.04 0.59 0.15 -0.55 8.24 8.40 1imlA31 VAL 10 HA 0.32 0.05 0.01 -0.75 4.13 3.75 1imlA31 VAL 10 HB -0.13 0.08 -0.16 -0.04 2.12 1.87 1imlA31 VAL 10 HG13 -0.02 0.02 -0.28 -0.04 0.97 0.65 1imlA31 VAL 10 HG23 -0.71 -0.03 -0.45 -0.04 0.95 -0.29 1imlA31 TYR 11 H 0.25 0.12 0.14 -0.55 8.29 8.25 1imlA31 TYR 11 HA -0.26 0.14 0.77 -0.75 4.56 4.47 1imlA31 TYR 11 HB2 -0.02 0.06 0.13 -0.04 3.06 3.19 1imlA31 TYR 11 HB3 -0.00 -0.07 -0.08 -0.04 2.98 2.79 1imlA31 TYR 11 HD2 -0.03 -0.01 -0.02 -0.04 7.15 7.05 1imlA31 TYR 11 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 1imlA31 PHE 12 H -0.56 0.18 0.10 -0.55 8.34 7.50 1imlA31 PHE 12 HA -0.02 0.12 -0.06 -0.75 4.62 3.91 1imlA31 PHE 12 HB2 -0.06 -0.07 0.21 -0.04 3.15 3.19 1imlA31 PHE 12 HB3 -0.03 0.06 0.09 -0.04 3.06 3.15 1imlA31 PHE 12 HD2 -0.12 -0.01 0.04 -0.04 7.28 7.15 1imlA31 PHE 12 HE2 -0.10 0.01 0.02 -0.04 7.38 7.27 1imlA31 PHE 12 HZ -0.09 0.02 0.02 -0.04 7.32 7.23 1imlA31 ALA 13 H 0.24 0.10 0.06 -0.55 8.40 8.26 1imlA31 ALA 13 HA 0.12 0.11 -0.19 -0.75 4.34 3.62 1imlA31 ALA 13 HB3 0.12 0.01 0.11 -0.04 1.41 1.62 1imlA31 GLU 14 H 0.16 0.25 -0.50 -0.55 8.60 7.96 1imlA31 GLU 14 HA 0.09 0.16 0.83 -0.75 4.29 4.62 1imlA31 GLU 14 HB2 0.20 -0.01 0.02 -0.04 2.09 2.26 1imlA31 GLU 14 HB3 0.11 -0.09 0.21 -0.04 1.99 2.19 1imlA31 GLU 14 HG2 0.10 -0.01 -0.19 -0.04 2.34 2.20 1imlA31 GLU 14 HG3 0.18 -0.03 -0.10 -0.04 2.34 2.35 1imlA31 ARG 15 H 0.12 0.46 0.05 -0.55 8.46 8.54 1imlA31 ARG 15 HA 0.10 0.22 0.55 -0.75 4.34 4.46 1imlA31 ARG 15 HB2 0.11 -0.12 -0.09 -0.04 1.90 1.75 1imlA31 ARG 15 HB3 0.14 0.04 -0.00 -0.04 1.80 1.93 1imlA31 ARG 15 HG2 0.16 -0.01 0.03 -0.04 1.67 1.80 1imlA31 ARG 15 HG3 0.10 -0.05 -0.07 -0.04 1.67 1.61 1imlA31 ARG 15 HD2 0.08 -0.03 -0.12 -0.04 3.22 3.11 1imlA31 ARG 15 HD3 0.10 -0.08 -0.40 -0.04 3.22 2.80 1imlA31 VAL 16 H 0.14 0.35 0.23 -0.55 8.24 8.42 1imlA31 VAL 16 HA 0.08 0.08 0.55 -0.75 4.13 4.09 1imlA31 VAL 16 HB -0.01 -0.03 0.11 -0.04 2.12 2.14 1imlA31 VAL 16 HG13 0.00 0.02 -0.36 -0.04 0.97 0.59 1imlA31 VAL 16 HG23 -0.07 0.01 -0.25 -0.04 0.95 0.60 1imlA31 THR 17 H 0.12 0.18 0.14 -0.55 8.28 8.18 1imlA31 THR 17 HA 0.28 0.22 0.94 -0.75 4.39 5.07 1imlA31 THR 17 HB 0.09 0.02 0.06 -0.04 4.32 4.44 1imlA31 THR 17 HG23 0.07 -0.00 -0.13 -0.04 1.22 1.12 1imlA31 SER 18 H 0.30 0.58 0.14 -0.55 8.46 8.94 1imlA31 SER 18 HA 0.05 -0.02 0.43 -0.75 4.49 4.20 1imlA31 SER 18 HB2 0.19 0.20 -0.17 -0.04 3.95 4.13 1imlA31 SER 18 HB3 0.36 0.05 -0.20 -0.04 3.93 4.11 1imlA31 LEU 19 H 0.00 0.18 0.10 -0.55 8.37 8.10 1imlA31 LEU 19 HA 0.01 0.06 0.27 -0.75 4.35 3.94 1imlA31 LEU 19 HB2 0.24 0.24 -0.22 -0.04 1.64 1.86 1imlA31 LEU 19 HB3 0.06 0.03 0.16 -0.04 1.64 1.85 1imlA31 LEU 19 HG 0.11 0.00 -0.14 -0.04 1.64 1.56 1imlA31 LEU 19 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 1imlA31 LEU 19 HD23 0.02 0.00 -0.35 -0.04 0.89 0.52 1imlA31 GLY 20 H 0.05 -0.04 -0.52 -0.55 8.43 7.37 1imlA31 GLY 20 HA2 0.02 -0.03 0.16 -0.51 4.01 3.65 1imlA31 GLY 20 HA3 -0.00 0.11 0.39 -0.51 4.01 4.00 1imlA31 LYS 21 H 0.02 0.40 -0.31 -0.55 8.42 7.98 1imlA31 LYS 21 HA -0.08 0.07 0.48 -0.75 4.32 4.03 1imlA31 LYS 21 HB2 -0.30 0.08 0.22 -0.04 1.87 1.82 1imlA31 LYS 21 HB3 -0.15 0.05 0.10 -0.04 1.79 1.75 1imlA31 LYS 21 HG2 -0.23 0.04 -0.01 -0.04 1.46 1.23 1imlA31 LYS 21 HG3 -0.40 0.01 0.00 -0.04 1.46 1.03 1imlA31 LYS 21 HD2 -0.13 -0.03 -0.05 -0.04 1.69 1.43 1imlA31 LYS 21 HD3 -0.08 0.02 -0.34 -0.04 1.68 1.24 1imlA31 LYS 21 HE2 -0.04 -0.05 0.02 -0.04 2.99 2.88 1imlA31 LYS 21 HE3 -0.10 -0.07 -0.02 -0.04 2.99 2.75 1imlA31 ASP 22 H -0.16 0.06 0.14 -0.55 8.40 7.89 1imlA31 ASP 22 HA 0.12 0.16 0.85 -0.75 4.63 5.00 1imlA31 ASP 22 HB2 -0.08 -0.04 -0.17 -0.04 2.71 2.38 1imlA31 ASP 22 HB3 0.04 0.03 0.05 -0.04 2.70 2.77 1imlA31 TRP 23 H 0.27 0.61 0.37 -0.55 7.97 8.67 1imlA31 TRP 23 HA -0.24 0.04 0.83 -0.75 4.62 4.50 1imlA31 TRP 23 HB2 -0.06 0.04 -0.20 -0.04 3.23 2.97 1imlA31 TRP 23 HB3 -0.10 -0.09 0.00 -0.04 3.23 3.00 1imlA31 TRP 23 HD1 0.01 0.13 -0.23 -0.04 7.22 7.09 1imlA31 TRP 23 HE1 0.03 0.14 -0.05 -0.04 10.20 10.28 1imlA31 TRP 23 HE3 -0.06 -0.15 -0.03 -0.04 7.59 7.31 1imlA31 TRP 23 HZ2 -0.01 -0.04 -0.24 -0.04 7.44 7.11 1imlA31 TRP 23 HZ3 -0.06 0.32 -0.18 -0.04 7.13 7.16 1imlA31 TRP 23 HH2 -0.04 -0.11 -0.28 -0.04 7.19 6.71 1imlA31 HIS 24 H 0.02 0.05 0.15 -0.55 8.41 8.09 1imlA31 HIS 24 HA 0.09 0.34 0.71 -0.75 4.63 5.01 1imlA31 HIS 24 HB2 0.07 -0.10 0.03 -0.04 3.26 3.23 1imlA31 HIS 24 HB3 0.04 0.06 0.07 -0.04 3.20 3.33 1imlA31 HIS 24 HD2 0.06 0.05 -0.15 -0.04 6.97 6.89 1imlA31 HIS 24 HE1 0.01 -0.13 -0.15 -0.04 7.75 7.44 1imlA31 ARG 25 H 0.14 0.53 0.37 -0.55 8.46 8.95 1imlA31 ARG 25 HA 0.01 0.07 0.26 -0.75 4.34 3.92 1imlA31 ARG 25 HB2 0.05 0.07 0.06 -0.04 1.90 2.04 1imlA31 ARG 25 HB3 0.05 -0.05 0.16 -0.04 1.80 1.92 1imlA31 ARG 25 HG2 0.00 -0.03 -0.21 -0.04 1.67 1.40 1imlA31 ARG 25 HG3 -0.01 0.01 -0.09 -0.04 1.67 1.54 1imlA31 ARG 25 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1imlA31 ARG 25 HD3 0.03 0.04 0.03 -0.04 3.22 3.27 1imlA31 PRO 26 HA -0.01 0.11 0.44 -0.51 4.44 4.47 1imlA31 PRO 26 HB2 0.00 0.05 -0.03 -0.04 2.28 2.26 1imlA31 PRO 26 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 1imlA31 PRO 26 HG2 0.01 0.00 0.00 -0.04 2.03 2.01 1imlA31 PRO 26 HG3 0.00 0.05 0.06 -0.04 2.03 2.11 1imlA31 PRO 26 HD2 0.14 -0.08 0.00 -0.04 3.68 3.70 1imlA31 PRO 26 HD3 0.05 0.13 0.20 -0.04 3.65 3.99 1imlA31 CYS 27 H 0.08 0.01 -0.67 -0.55 8.50 7.37 1imlA31 CYS 27 HA 0.01 0.10 0.13 -0.75 4.58 4.07 1imlA31 CYS 27 HB2 0.17 0.05 0.06 -0.04 2.97 3.20 1imlA31 CYS 27 HB3 0.12 0.00 -0.14 -0.04 2.97 2.91 1imlA31 LEU 28 H -0.09 0.36 -0.03 -0.55 8.37 8.07 1imlA31 LEU 28 HA -0.39 -0.03 0.37 -0.75 4.35 3.55 1imlA31 LEU 28 HB2 -0.36 0.04 0.10 -0.04 1.64 1.38 1imlA31 LEU 28 HB3 -0.36 0.09 0.18 -0.04 1.64 1.51 1imlA31 LEU 28 HG -0.96 -0.05 -0.08 -0.04 1.64 0.51 1imlA31 LEU 28 HD13 -1.53 -0.02 -0.11 -0.04 0.93 -0.77 1imlA31 LEU 28 HD23 -0.98 0.01 -0.14 -0.04 0.89 -0.26 1imlA31 LYS 29 H -0.25 0.29 0.37 -0.55 8.42 8.27 1imlA31 LYS 29 HA -0.17 0.09 0.69 -0.75 4.32 4.18 1imlA31 LYS 29 HB2 -0.09 -0.07 -0.27 -0.04 1.87 1.39 1imlA31 LYS 29 HB3 -0.10 0.09 -0.30 -0.04 1.79 1.44 1imlA31 LYS 29 HG2 -0.10 0.36 0.06 -0.04 1.46 1.73 1imlA31 LYS 29 HG3 -0.12 -0.10 -0.24 -0.04 1.46 0.96 1imlA31 LYS 29 HD2 -0.05 0.04 -0.11 -0.04 1.69 1.53 1imlA31 LYS 29 HD3 -0.05 -0.02 -0.07 -0.04 1.68 1.50 1imlA31 LYS 29 HE2 -0.05 -0.04 -0.20 -0.04 2.99 2.66 1imlA31 LYS 29 HE3 -0.03 -0.01 -0.10 -0.04 2.99 2.80 1imlA31 CYS 30 H -0.11 0.57 0.10 -0.55 8.50 8.51 1imlA31 CYS 30 HA -0.13 0.05 0.28 -0.75 4.58 4.03 1imlA31 CYS 30 HB2 -0.01 0.24 0.18 -0.04 2.97 3.34 1imlA31 CYS 30 HB3 0.01 -0.29 0.23 -0.04 2.97 2.88 1imlA31 GLU 31 H -0.43 0.47 0.34 -0.55 8.60 8.44 1imlA31 GLU 31 HA -0.04 0.16 0.12 -0.75 4.29 3.77 1imlA31 GLU 31 HB2 -0.42 0.15 0.18 -0.04 2.09 1.96 1imlA31 GLU 31 HB3 -0.24 -0.03 0.17 -0.04 1.99 1.86 1imlA31 GLU 31 HG2 0.06 -0.02 0.10 -0.04 2.34 2.44 1imlA31 GLU 31 HG3 0.01 0.00 0.10 -0.04 2.34 2.41 1imlA31 LYS 32 H 0.15 -0.18 -0.63 -0.55 8.42 7.21 1imlA31 LYS 32 HA 0.17 0.30 0.86 -0.75 4.32 4.89 1imlA31 LYS 32 HB2 0.32 -0.14 0.01 -0.04 1.87 2.02 1imlA31 LYS 32 HB3 0.14 -0.01 0.06 -0.04 1.79 1.94 1imlA31 LYS 32 HG2 0.23 0.06 -0.12 -0.04 1.46 1.59 1imlA31 LYS 32 HG3 0.15 -0.02 -0.05 -0.04 1.46 1.50 1imlA31 LYS 32 HD2 0.08 0.01 -0.00 -0.04 1.69 1.74 1imlA31 LYS 32 HD3 0.10 -0.01 0.03 -0.04 1.68 1.76 1imlA31 LYS 32 HE2 0.08 -0.01 0.04 -0.04 2.99 3.06 1imlA31 LYS 32 HE3 0.12 0.08 0.18 -0.04 2.99 3.34 1imlA31 CYS 33 H 0.09 -0.09 0.09 -0.55 8.50 8.04 1imlA31 CYS 33 HA 0.04 0.28 0.41 -0.75 4.58 4.56 1imlA31 CYS 33 HB2 0.03 0.09 0.01 -0.04 2.97 3.06 1imlA31 CYS 33 HB3 0.06 -0.02 -0.06 -0.04 2.97 2.90 1imlA31 GLY 34 H 0.03 0.11 0.05 -0.55 8.43 8.07 1imlA31 GLY 34 HA2 -0.02 0.16 0.25 -0.51 4.01 3.89 1imlA31 GLY 34 HA3 -0.00 0.11 0.43 -0.51 4.01 4.03 1imlA31 LYS 35 H -0.01 -0.06 0.06 -0.55 8.42 7.85 1imlA31 LYS 35 HA -0.02 0.20 0.89 -0.75 4.32 4.64 1imlA31 LYS 35 HB2 0.00 0.03 -0.00 -0.04 1.87 1.86 1imlA31 LYS 35 HB3 -0.00 -0.18 0.09 -0.04 1.79 1.65 1imlA31 LYS 35 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.36 1imlA31 LYS 35 HG3 -0.03 0.28 -0.22 -0.04 1.46 1.45 1imlA31 LYS 35 HD2 -0.02 -0.11 0.16 -0.04 1.69 1.68 1imlA31 LYS 35 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.66 1imlA31 LYS 35 HE2 -0.02 0.12 0.04 -0.04 2.99 3.09 1imlA31 LYS 35 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1imlA31 THR 36 H -0.04 0.17 0.10 -0.55 8.28 7.96 1imlA31 THR 36 HA -0.09 0.13 0.58 -0.75 4.39 4.25 1imlA31 THR 36 HB -0.04 -0.06 0.11 -0.04 4.32 4.30 1imlA31 THR 36 HG23 -0.06 0.03 -0.00 -0.04 1.22 1.14 1imlA31 LEU 37 H -0.17 0.57 0.27 -0.55 8.37 8.50 1imlA31 LEU 37 HA -0.11 0.02 0.66 -0.75 4.35 4.17 1imlA31 LEU 37 HB2 -0.44 0.14 -0.05 -0.04 1.64 1.25 1imlA31 LEU 37 HB3 -0.44 0.04 -0.11 -0.04 1.64 1.08 1imlA31 LEU 37 HG -0.19 0.06 -0.13 -0.04 1.64 1.34 1imlA31 LEU 37 HD13 -0.37 -0.06 -0.33 -0.04 0.93 0.13 1imlA31 LEU 37 HD23 -0.06 -0.01 -0.23 -0.04 0.89 0.55 1imlA31 THR 38 H -0.06 0.08 0.14 -0.55 8.28 7.90 1imlA31 THR 38 HA -0.05 0.04 0.42 -0.75 4.39 4.05 1imlA31 THR 38 HB 0.01 0.19 0.06 -0.04 4.32 4.53 1imlA31 THR 38 HG23 0.01 -0.07 -0.20 -0.04 1.22 0.91 1imlA31 SER 39 H -0.02 0.12 0.06 -0.55 8.46 8.08 1imlA31 SER 39 HA 0.02 0.09 0.74 -0.75 4.49 4.59 1imlA31 SER 39 HB2 0.01 0.08 0.24 -0.04 3.95 4.24 1imlA31 SER 39 HB3 0.02 -0.00 0.25 -0.04 3.93 4.15 1imlA31 GLY 40 H 0.24 0.62 -0.12 -0.55 8.43 8.62 1imlA31 GLY 40 HA2 0.01 -0.00 0.24 -0.51 4.01 3.75 1imlA31 GLY 40 HA3 0.03 0.19 0.78 -0.51 4.01 4.49 1imlA31 GLY 41 H -0.01 0.18 0.13 -0.55 8.43 8.18 1imlA31 GLY 41 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 1imlA31 GLY 41 HA3 0.02 0.08 -0.01 -0.51 4.01 3.59 1imlA31 HIS 42 H 0.06 0.12 -0.57 -0.55 8.41 7.48 1imlA31 HIS 42 HA -0.07 -0.17 0.89 -0.75 4.63 4.53 1imlA31 HIS 42 HB2 -0.18 0.10 0.15 -0.04 3.26 3.29 1imlA31 HIS 42 HB3 -0.14 0.03 -0.07 -0.04 3.20 2.98 1imlA31 HIS 42 HD2 -0.43 0.21 0.07 -0.04 6.97 6.78 1imlA31 HIS 42 HE1 -0.24 0.02 -0.13 -0.04 7.75 7.35 1imlA31 ALA 43 H 0.01 0.58 0.29 -0.55 8.40 8.74 1imlA31 ALA 43 HA -0.33 0.11 0.58 -0.75 4.34 3.94 1imlA31 ALA 43 HB3 -0.54 0.01 -0.21 -0.04 1.41 0.63 1imlA31 GLU 44 H -0.34 0.33 0.17 -0.55 8.60 8.21 1imlA31 GLU 44 HA 0.06 0.21 0.39 -0.75 4.29 4.19 1imlA31 GLU 44 HB2 0.10 -0.06 -0.52 -0.04 2.09 1.57 1imlA31 GLU 44 HB3 0.00 0.14 -0.17 -0.04 1.99 1.91 1imlA31 GLU 44 HG2 0.31 0.06 -0.41 -0.04 2.34 2.25 1imlA31 GLU 44 HG3 0.05 -0.03 -0.25 -0.04 2.34 2.07 1imlA31 HIS 45 H 0.03 0.61 0.04 -0.55 8.41 8.54 1imlA31 HIS 45 HA 0.08 0.11 0.76 -0.75 4.63 4.84 1imlA31 HIS 45 HB2 0.16 0.03 0.13 -0.04 3.26 3.54 1imlA31 HIS 45 HB3 0.06 0.02 0.00 -0.04 3.20 3.24 1imlA31 HIS 45 HD2 -0.22 -0.03 -0.05 -0.04 6.97 6.62 1imlA31 HIS 45 HE1 0.20 0.03 0.03 -0.04 7.75 7.96 1imlA31 GLU 46 H 0.15 0.20 0.04 -0.55 8.60 8.45 1imlA31 GLU 46 HA 0.09 0.05 0.24 -0.75 4.29 3.92 1imlA31 GLU 46 HB2 0.23 0.18 -0.32 -0.04 2.09 2.14 1imlA31 GLU 46 HB3 0.11 0.05 0.14 -0.04 1.99 2.25 1imlA31 GLU 46 HG2 0.10 0.04 -0.01 -0.04 2.34 2.43 1imlA31 GLU 46 HG3 0.12 -0.01 0.02 -0.04 2.34 2.43 1imlA31 GLY 47 H 0.13 -0.01 -0.27 -0.55 8.43 7.73 1imlA31 GLY 47 HA2 0.12 -0.07 0.23 -0.51 4.01 3.78 1imlA31 GLY 47 HA3 0.06 0.35 0.77 -0.51 4.01 4.68 1imlA31 LYS 48 H -0.01 0.34 -0.39 -0.55 8.42 7.80 1imlA31 LYS 48 HA -0.11 0.24 0.85 -0.75 4.32 4.55 1imlA31 LYS 48 HB2 -0.55 0.03 0.23 -0.04 1.87 1.53 1imlA31 LYS 48 HB3 -0.40 0.00 0.12 -0.04 1.79 1.48 1imlA31 LYS 48 HG2 -0.07 -0.01 0.05 -0.04 1.46 1.39 1imlA31 LYS 48 HG3 -0.03 0.06 -0.13 -0.04 1.46 1.32 1imlA31 LYS 48 HD2 0.05 0.12 0.01 -0.04 1.69 1.83 1imlA31 LYS 48 HD3 0.05 -0.07 0.05 -0.04 1.68 1.67 1imlA31 LYS 48 HE2 0.13 -0.05 0.02 -0.04 2.99 3.04 1imlA31 LYS 48 HE3 0.05 0.03 0.01 -0.04 2.99 3.04 1imlA31 PRO 49 HA -0.21 0.23 0.73 -0.51 4.44 4.68 1imlA31 PRO 49 HB2 -0.42 -0.09 -0.14 -0.04 2.28 1.58 1imlA31 PRO 49 HB3 -0.65 0.06 0.06 -0.04 2.02 1.46 1imlA31 PRO 49 HG2 -0.33 0.04 0.14 -0.04 2.03 1.84 1imlA31 PRO 49 HG3 -0.56 -0.00 0.02 -0.04 2.03 1.45 1imlA31 PRO 49 HD2 -0.19 0.11 0.30 -0.04 3.68 3.85 1imlA31 PRO 49 HD3 0.05 0.48 0.12 -0.04 3.65 4.26 1imlA31 TYR 50 H -0.06 0.53 0.05 -0.55 8.29 8.26 1imlA31 TYR 50 HA -0.08 -0.04 0.55 -0.75 4.56 4.24 1imlA31 TYR 50 HB2 -0.15 0.04 -0.36 -0.04 3.06 2.56 1imlA31 TYR 50 HB3 -0.02 -0.14 -0.00 -0.04 2.98 2.77 1imlA31 TYR 50 HD2 -0.11 -0.18 -0.21 -0.04 7.15 6.61 1imlA31 TYR 50 HE2 -0.25 0.08 -0.09 -0.04 6.85 6.55 1imlA31 CYS 51 H 0.13 0.05 0.09 -0.55 8.50 8.23 1imlA31 CYS 51 HA 0.06 0.15 0.41 -0.75 4.58 4.44 1imlA31 CYS 51 HB2 0.10 -0.21 -0.03 -0.04 2.97 2.79 1imlA31 CYS 51 HB3 0.09 0.18 -0.25 -0.04 2.97 2.95 1imlA31 ASN 52 H 0.06 0.48 0.48 -0.55 8.53 9.01 1imlA31 ASN 52 HA -0.01 0.04 0.28 -0.75 4.76 4.32 1imlA31 ASN 52 HB2 -0.01 0.05 -0.32 -0.04 2.88 2.56 1imlA31 ASN 52 HB3 0.11 -0.01 0.04 -0.04 2.79 2.89 1imlA31 ASN 52 HD21 0.09 -0.01 -0.02 -0.04 7.03 7.05 1imlA31 ASN 52 HD22 0.02 -0.07 0.02 -0.04 7.74 7.68 1imlA31 HIS 53 H 0.15 0.26 0.04 -0.55 8.41 8.32 1imlA31 HIS 53 HA 0.08 -0.06 0.47 -0.75 4.63 4.37 1imlA31 HIS 53 HB2 0.03 0.01 -0.15 -0.04 3.26 3.11 1imlA31 HIS 53 HB3 0.04 0.06 -0.15 -0.04 3.20 3.11 1imlA31 HIS 53 HD2 0.05 -0.12 -0.44 -0.04 6.97 6.42 1imlA31 HIS 53 HE1 0.03 0.06 -0.02 -0.04 7.75 7.78 1imlA31 PRO 54 HA 0.18 0.13 0.30 -0.51 4.44 4.54 1imlA31 PRO 54 HB2 0.06 0.08 -0.15 -0.04 2.28 2.23 1imlA31 PRO 54 HB3 0.12 0.09 0.03 -0.04 2.02 2.21 1imlA31 PRO 54 HG2 0.06 0.05 -0.01 -0.04 2.03 2.09 1imlA31 PRO 54 HG3 0.07 0.08 0.04 -0.04 2.03 2.18 1imlA31 PRO 54 HD2 0.07 0.01 0.11 -0.04 3.68 3.83 1imlA31 PRO 54 HD3 0.08 0.19 0.39 -0.04 3.65 4.27 1imlA31 CYS 55 H 0.09 0.15 -0.19 -0.55 8.50 8.00 1imlA31 CYS 55 HA 0.07 0.14 0.19 -0.75 4.58 4.23 1imlA31 CYS 55 HB2 0.12 -0.06 0.10 -0.04 2.97 3.09 1imlA31 CYS 55 HB3 0.13 0.08 0.00 -0.04 2.97 3.13 1imlA31 TYR 56 H 0.13 0.31 -0.20 -0.55 8.29 7.99 1imlA31 TYR 56 HA 0.04 0.01 0.31 -0.75 4.56 4.16 1imlA31 TYR 56 HB2 -0.16 0.04 -0.04 -0.04 3.06 2.86 1imlA31 TYR 56 HB3 -0.12 0.13 0.08 -0.04 2.98 3.03 1imlA31 TYR 56 HD2 -0.61 -0.02 -0.10 -0.04 7.15 6.38 1imlA31 TYR 56 HE2 -0.19 -0.01 -0.01 -0.04 6.85 6.61 1imlA31 SER 57 H -0.13 0.15 -0.29 -0.55 8.46 7.65 1imlA31 SER 57 HA -0.22 0.01 -0.09 -0.75 4.49 3.44 1imlA31 SER 57 HB2 -0.40 -0.01 0.04 -0.04 3.95 3.55 1imlA31 SER 57 HB3 -1.33 0.09 0.10 -0.04 3.93 2.74 1imlA31 ALA 58 H -0.04 0.18 -0.73 -0.55 8.40 7.27 1imlA31 ALA 58 HA -0.03 0.03 0.57 -0.75 4.34 4.15 1imlA31 ALA 58 HB3 0.01 -0.04 -0.00 -0.04 1.41 1.33 1imlA31 MET 59 H -0.01 0.27 0.13 -0.55 8.47 8.31 1imlA31 MET 59 HA -0.15 0.16 0.91 -0.75 4.52 4.68 1imlA31 MET 59 HB2 -0.12 -0.02 0.15 -0.04 2.15 2.12 1imlA31 MET 59 HB3 -0.36 -0.03 0.07 -0.04 2.03 1.67 1imlA31 MET 59 HG2 -0.10 -0.05 0.02 -0.04 2.63 2.46 1imlA31 MET 59 HG3 -0.10 0.07 0.05 -0.04 2.56 2.53 1imlA31 MET 59 HE3 -0.02 0.00 -0.06 -0.04 2.10 1.98 1imlA31 PHE 60 H 0.05 0.14 0.24 -0.55 8.34 8.21 1imlA31 PHE 60 HA -0.28 0.10 0.66 -0.75 4.62 4.35 1imlA31 PHE 60 HB2 -1.30 0.05 0.18 -0.04 3.15 2.04 1imlA31 PHE 60 HB3 -0.76 -0.12 0.20 -0.04 3.06 2.35 1imlA31 PHE 60 HD2 -0.15 0.04 0.05 -0.04 7.28 7.18 1imlA31 PHE 60 HE2 -0.26 -0.02 -0.07 -0.04 7.38 6.99 1imlA31 PHE 60 HZ -0.16 0.01 -0.06 -0.04 7.32 7.07 1imlA31 GLY 61 H -0.38 0.09 0.13 -0.55 8.43 7.72 1imlA31 GLY 61 HA2 -0.14 0.27 0.82 -0.51 4.01 4.45 1imlA31 GLY 61 HA3 -0.11 0.00 0.24 -0.51 4.01 3.64 1imlA31 PRO 62 HA 0.09 -0.06 0.28 -0.51 4.44 4.25 1imlA31 PRO 62 HB2 0.06 0.09 -0.08 -0.04 2.28 2.31 1imlA31 PRO 62 HB3 0.08 -0.03 0.09 -0.04 2.02 2.12 1imlA31 PRO 62 HG2 0.03 0.06 0.07 -0.04 2.03 2.14 1imlA31 PRO 62 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 1imlA31 PRO 62 HD2 -0.03 0.10 0.20 -0.04 3.68 3.90 1imlA31 PRO 62 HD3 -0.05 0.24 0.18 -0.04 3.65 3.98 1imlA31 LYS 63 H 0.15 0.01 0.22 -0.55 8.42 8.25 1imlA31 LYS 63 HA 0.07 0.22 0.81 -0.75 4.32 4.67 1imlA31 LYS 63 HB2 0.11 0.03 0.10 -0.04 1.87 2.08 1imlA31 LYS 63 HB3 0.01 -0.07 0.06 -0.04 1.79 1.74 1imlA31 LYS 63 HG2 0.00 0.07 0.15 -0.04 1.46 1.64 1imlA31 LYS 63 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.42 1imlA31 LYS 63 HD2 -0.09 -0.02 -0.34 -0.04 1.69 1.19 1imlA31 LYS 63 HD3 -0.11 0.02 -0.01 -0.04 1.68 1.53 1imlA31 LYS 63 HE2 -0.06 0.01 0.00 -0.04 2.99 2.90 1imlA31 LYS 63 HE3 -0.09 -0.02 -0.01 -0.04 2.99 2.83 1imlA31 GLY 64 H 0.05 -0.15 0.04 -0.55 8.43 7.83 1imlA31 GLY 64 HA2 -0.13 0.00 0.29 -0.51 4.01 3.66 1imlA31 GLY 64 HA3 0.01 -0.01 0.36 -0.51 4.01 3.87 1imlA31 PHE 65 H -0.01 -0.02 0.12 -0.55 8.34 7.88 1imlA31 PHE 65 HA 0.02 0.15 0.38 -0.75 4.62 4.42 1imlA31 PHE 65 HB2 0.01 -0.02 0.09 -0.04 3.15 3.20 1imlA31 PHE 65 HB3 0.01 -0.14 0.12 -0.04 3.06 3.01 1imlA31 PHE 65 HD2 0.01 0.02 0.04 -0.04 7.28 7.31 1imlA31 PHE 65 HE2 0.01 0.01 -0.00 -0.04 7.38 7.35 1imlA31 PHE 65 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 1imlA31 GLY 66 H 0.25 0.05 0.05 -0.55 8.43 8.24 1imlA31 GLY 66 HA2 0.08 0.01 0.31 -0.51 4.01 3.91 1imlA31 GLY 66 HA3 0.09 0.13 0.45 -0.51 4.01 4.17 1imlA31 ARG 67 H 0.01 0.28 0.20 -0.55 8.46 8.40 1imlA31 ARG 67 HA -0.00 0.11 0.35 -0.75 4.34 4.04 1imlA31 ARG 67 HB2 -0.03 -0.03 0.22 -0.04 1.90 2.02 1imlA31 ARG 67 HB3 -0.00 0.25 0.06 -0.04 1.80 2.06 1imlA31 ARG 67 HG2 -0.13 -0.15 -0.15 -0.04 1.67 1.20 1imlA31 ARG 67 HG3 -0.12 0.01 -0.21 -0.04 1.67 1.31 1imlA31 ARG 67 HD2 -0.04 0.05 -0.06 -0.04 3.22 3.14 1imlA31 ARG 67 HD3 -0.14 -0.02 -0.06 -0.04 3.22 2.95 1imlA31 GLY 68 H -0.03 0.32 0.22 -0.55 8.43 8.40 1imlA31 GLY 68 HA2 -0.05 0.06 0.50 -0.51 4.01 4.01 1imlA31 GLY 68 HA3 -0.03 0.08 0.26 -0.51 4.01 3.82 1imlA31 GLY 69 H -0.04 0.22 0.09 -0.55 8.43 8.15 1imlA31 GLY 69 HA2 -0.02 0.09 0.29 -0.51 4.01 3.87 1imlA31 GLY 69 HA3 -0.03 0.03 0.47 -0.51 4.01 3.97 1imlA31 ALA 70 H -0.03 0.17 0.09 -0.55 8.40 8.09 1imlA31 ALA 70 HA -0.02 0.13 0.86 -0.75 4.34 4.55 1imlA31 ALA 70 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1imlA31 GLU 71 H -0.03 0.15 0.16 -0.55 8.60 8.33 1imlA31 GLU 71 HA -0.06 0.02 0.34 -0.75 4.29 3.84 1imlA31 GLU 71 HB2 -0.04 0.01 0.11 -0.04 2.09 2.12 1imlA31 GLU 71 HB3 -0.06 0.05 0.11 -0.04 1.99 2.04 1imlA31 GLU 71 HG2 -0.03 0.01 0.13 -0.04 2.34 2.41 1imlA31 GLU 71 HG3 -0.04 0.03 0.06 -0.04 2.34 2.35 1imlA31 SER 72 H -0.08 0.19 0.23 -0.55 8.46 8.24 1imlA31 SER 72 HA -0.02 0.21 0.84 -0.75 4.49 4.76 1imlA31 SER 72 HB2 -0.08 0.18 -0.04 -0.04 3.95 3.96 1imlA31 SER 72 HB3 -0.14 -0.24 -0.02 -0.04 3.93 3.49 1imlA31 HIS 73 H 0.08 0.18 0.13 -0.55 8.41 8.26 1imlA31 HIS 73 HA -0.06 0.16 0.45 -0.75 4.63 4.43 1imlA31 HIS 73 HB2 -0.04 -0.04 0.04 -0.04 3.26 3.18 1imlA31 HIS 73 HB3 -0.03 0.08 -0.19 -0.04 3.20 3.03 1imlA31 HIS 73 HD2 -0.00 0.06 -0.01 -0.04 6.97 6.96 1imlA31 HIS 73 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.68 1imlA31 THR 74 H -0.16 -0.01 -0.41 -0.55 8.28 7.15 1imlA31 THR 74 HA -0.70 0.03 0.19 -0.75 4.39 3.15 1imlA31 THR 74 HB -0.20 0.05 -0.23 -0.04 4.32 3.90 1imlA31 THR 74 HG23 -0.10 0.02 -0.17 -0.04 1.22 0.94 1imlA31 PHE 75 H -0.15 0.01 -0.28 -0.55 8.34 7.37 1imlA31 PHE 75 HA 0.03 -0.01 0.33 -0.75 4.62 4.21 1imlA31 PHE 75 HB2 0.02 -0.04 0.37 -0.04 3.15 3.46 1imlA31 PHE 75 HB3 0.01 -0.01 0.05 -0.04 3.06 3.08 1imlA31 PHE 75 HD2 0.01 0.02 0.01 -0.04 7.28 7.28 1imlA31 PHE 75 HE2 0.01 0.01 -0.04 -0.04 7.38 7.31 1imlA31 PHE 75 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 1imlA31 LYS 76 H 0.19 0.46 -0.00 -0.55 8.42 8.52 1imlA31 LYS 76 HA 0.10 0.19 0.66 -0.75 4.32 4.52 1imlA31 LYS 76 HB2 0.07 -0.00 0.05 -0.04 1.87 1.95 1imlA31 LYS 76 HB3 0.11 -0.00 -0.12 -0.04 1.79 1.73 1imlA31 LYS 76 HG2 0.17 -0.01 0.05 -0.04 1.46 1.63 1imlA31 LYS 76 HG3 0.10 0.04 0.08 -0.04 1.46 1.63 1imlA31 LYS 76 HD2 0.05 -0.00 0.02 -0.04 1.69 1.72 1imlA31 LYS 76 HD3 0.06 -0.01 0.00 -0.04 1.68 1.69 1imlA31 LYS 76 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 1imlA31 LYS 76 HE3 0.09 0.02 0.03 -0.04 2.99 3.09