============================================================================= 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 19.915 9.002 -3.582 -99.200 -91.000 PHE 12 1.000 15.394 12.515 1.402 -99.200 -91.000 TRP 23 1.040 5.865 2.837 0.503 -99.200 -91.000 TRP6 23 1.020 4.905 0.687 0.452 -99.200 -91.000 HIS 24 0.900 12.550 1.023 -4.468 -99.200 -91.000 HIS 42 0.900 0.683 6.311 -1.195 -99.200 -91.000 HIS 45 0.900 -2.640 -5.689 0.327 -99.200 -91.000 TYR 50 0.840 -4.546 -2.880 -2.876 -99.200 -91.000 HIS 53 0.900 -12.001 5.614 1.136 -99.200 -91.000 TYR 56 0.840 -7.382 0.841 3.614 -99.200 -91.000 PHE 60 1.000 -7.083 -5.193 1.982 -99.200 -91.000 PHE 65 1.000 -5.347 9.391 10.560 -99.200 -91.000 HIS 73 0.900 -15.217 31.358 3.907 -99.200 -91.000 PHE 75 1.000 -14.738 37.623 3.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA32 PRO 1 HA -0.13 -0.05 0.17 -0.51 4.44 3.92 1imlA32 PRO 1 HB2 -0.05 -0.05 0.12 -0.04 2.28 2.26 1imlA32 PRO 1 HB3 -0.08 0.05 0.10 -0.04 2.02 2.05 1imlA32 PRO 1 HG2 -0.04 -0.00 0.00 -0.04 2.03 1.95 1imlA32 PRO 1 HG3 -0.06 -0.00 0.03 -0.04 2.03 1.95 1imlA32 PRO 1 HD2 -0.07 0.02 -0.01 -0.04 3.68 3.58 1imlA32 PRO 1 HD3 -0.08 0.02 0.04 -0.04 3.65 3.59 1imlA32 LYS 2 H -0.18 0.25 0.14 -0.55 8.42 8.07 1imlA32 LYS 2 HA -0.09 0.11 0.92 -0.75 4.32 4.50 1imlA32 LYS 2 HB2 -0.08 0.10 0.08 -0.04 1.87 1.93 1imlA32 LYS 2 HB3 -0.07 -0.01 -0.02 -0.04 1.79 1.66 1imlA32 LYS 2 HG2 -0.17 0.00 0.04 -0.04 1.46 1.29 1imlA32 LYS 2 HG3 -0.09 0.02 -0.03 -0.04 1.46 1.32 1imlA32 LYS 2 HD2 -0.08 0.01 -0.06 -0.04 1.69 1.52 1imlA32 LYS 2 HD3 -0.14 -0.08 0.13 -0.04 1.68 1.55 1imlA32 LYS 2 HE2 -0.11 0.02 0.01 -0.04 2.99 2.87 1imlA32 LYS 2 HE3 -0.08 0.00 0.01 -0.04 2.99 2.88 1imlA32 CYS 3 H -0.12 0.34 0.13 -0.55 8.50 8.30 1imlA32 CYS 3 HA -0.38 0.37 0.42 -0.75 4.58 4.24 1imlA32 CYS 3 HB2 -0.53 0.06 0.01 -0.04 2.97 2.46 1imlA32 CYS 3 HB3 0.05 -0.25 0.22 -0.04 2.97 2.94 1imlA32 PRO 4 HA -0.21 0.09 0.28 -0.51 4.44 4.10 1imlA32 PRO 4 HB2 -0.36 0.08 -0.15 -0.04 2.28 1.81 1imlA32 PRO 4 HB3 -0.39 0.01 0.07 -0.04 2.02 1.66 1imlA32 PRO 4 HG2 -3.78 0.00 -0.04 -0.04 2.03 -1.84 1imlA32 PRO 4 HG3 -1.13 0.05 0.06 -0.04 2.03 0.97 1imlA32 PRO 4 HD2 -0.92 -0.10 0.17 -0.04 3.68 2.79 1imlA32 PRO 4 HD3 -0.96 0.59 0.41 -0.04 3.65 3.64 1imlA32 LYS 5 H 0.06 -0.10 -0.33 -0.55 8.42 7.49 1imlA32 LYS 5 HA 0.17 0.33 0.83 -0.75 4.32 4.90 1imlA32 LYS 5 HB2 0.37 -0.08 0.12 -0.04 1.87 2.24 1imlA32 LYS 5 HB3 0.18 -0.12 0.06 -0.04 1.79 1.87 1imlA32 LYS 5 HG2 0.18 0.06 0.13 -0.04 1.46 1.78 1imlA32 LYS 5 HG3 0.10 0.02 0.04 -0.04 1.46 1.58 1imlA32 LYS 5 HD2 0.11 0.11 0.09 -0.04 1.69 1.95 1imlA32 LYS 5 HD3 0.06 0.00 0.03 -0.04 1.68 1.73 1imlA32 LYS 5 HE2 0.05 -0.00 -0.06 -0.04 2.99 2.94 1imlA32 LYS 5 HE3 0.09 -0.08 -0.31 -0.04 2.99 2.65 1imlA32 CYS 6 H 0.14 -0.06 0.03 -0.55 8.50 8.06 1imlA32 CYS 6 HA 0.07 0.23 0.48 -0.75 4.58 4.60 1imlA32 CYS 6 HB2 0.06 0.07 0.01 -0.04 2.97 3.07 1imlA32 CYS 6 HB3 0.10 -0.00 -0.00 -0.04 2.97 3.03 1imlA32 ASP 7 H 0.05 0.15 -0.04 -0.55 8.40 8.01 1imlA32 ASP 7 HA 0.00 0.12 0.31 -0.75 4.63 4.31 1imlA32 ASP 7 HB2 0.01 0.03 -0.16 -0.04 2.71 2.55 1imlA32 ASP 7 HB3 0.02 0.23 0.24 -0.04 2.70 3.15 1imlA32 LYS 8 H 0.11 0.01 0.16 -0.55 8.42 8.15 1imlA32 LYS 8 HA 0.06 0.27 0.80 -0.75 4.32 4.70 1imlA32 LYS 8 HB2 0.28 -0.11 -0.04 -0.04 1.87 1.96 1imlA32 LYS 8 HB3 0.18 0.07 0.13 -0.04 1.79 2.12 1imlA32 LYS 8 HG2 0.03 0.13 0.11 -0.04 1.46 1.68 1imlA32 LYS 8 HG3 -0.01 0.01 -0.10 -0.04 1.46 1.31 1imlA32 LYS 8 HD2 0.01 -0.03 0.10 -0.04 1.69 1.73 1imlA32 LYS 8 HD3 -0.03 0.02 0.03 -0.04 1.68 1.66 1imlA32 LYS 8 HE2 -0.11 -0.01 0.02 -0.04 2.99 2.85 1imlA32 LYS 8 HE3 -0.27 -0.05 -0.01 -0.04 2.99 2.62 1imlA32 GLU 9 H 0.10 0.21 0.19 -0.55 8.60 8.56 1imlA32 GLU 9 HA 0.02 0.24 1.08 -0.75 4.29 4.87 1imlA32 GLU 9 HB2 0.08 -0.03 -0.13 -0.04 2.09 1.96 1imlA32 GLU 9 HB3 0.03 0.15 0.10 -0.04 1.99 2.23 1imlA32 GLU 9 HG2 0.03 -0.08 -0.18 -0.04 2.34 2.07 1imlA32 GLU 9 HG3 0.04 -0.01 0.01 -0.04 2.34 2.34 1imlA32 VAL 10 H 0.00 0.76 0.06 -0.55 8.24 8.51 1imlA32 VAL 10 HA 0.25 0.10 0.29 -0.75 4.13 4.01 1imlA32 VAL 10 HB -0.14 -0.06 -0.23 -0.04 2.12 1.66 1imlA32 VAL 10 HG13 -0.06 0.03 -0.24 -0.04 0.97 0.66 1imlA32 VAL 10 HG23 -0.68 -0.04 -0.48 -0.04 0.95 -0.29 1imlA32 TYR 11 H 0.26 0.15 0.08 -0.55 8.29 8.24 1imlA32 TYR 11 HA 0.08 0.14 0.68 -0.75 4.56 4.70 1imlA32 TYR 11 HB2 0.07 0.08 0.07 -0.04 3.06 3.24 1imlA32 TYR 11 HB3 0.08 -0.04 -0.06 -0.04 2.98 2.92 1imlA32 TYR 11 HD2 0.08 -0.03 -0.07 -0.04 7.15 7.10 1imlA32 TYR 11 HE2 0.06 0.02 0.03 -0.04 6.85 6.92 1imlA32 PHE 12 H -0.66 0.16 0.08 -0.55 8.34 7.37 1imlA32 PHE 12 HA -0.09 0.13 -0.05 -0.75 4.62 3.86 1imlA32 PHE 12 HB2 -0.43 0.02 0.18 -0.04 3.15 2.87 1imlA32 PHE 12 HB3 -0.10 -0.05 0.16 -0.04 3.06 3.03 1imlA32 PHE 12 HD2 -0.10 0.00 -0.02 -0.04 7.28 7.12 1imlA32 PHE 12 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.31 1imlA32 PHE 12 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25 1imlA32 ALA 13 H 0.35 0.11 0.09 -0.55 8.40 8.41 1imlA32 ALA 13 HA 0.18 0.15 0.11 -0.75 4.34 4.03 1imlA32 ALA 13 HB3 0.19 0.01 0.09 -0.04 1.41 1.66 1imlA32 GLU 14 H 0.25 0.21 -0.74 -0.55 8.60 7.76 1imlA32 GLU 14 HA 0.10 0.16 0.77 -0.75 4.29 4.57 1imlA32 GLU 14 HB2 0.19 -0.04 0.10 -0.04 2.09 2.30 1imlA32 GLU 14 HB3 0.14 -0.10 0.24 -0.04 1.99 2.23 1imlA32 GLU 14 HG2 0.10 0.07 -0.32 -0.04 2.34 2.14 1imlA32 GLU 14 HG3 0.10 -0.04 -0.08 -0.04 2.34 2.28 1imlA32 ARG 15 H 0.05 0.43 -0.09 -0.55 8.46 8.30 1imlA32 ARG 15 HA 0.01 0.30 0.73 -0.75 4.34 4.63 1imlA32 ARG 15 HB2 -0.12 -0.14 -0.12 -0.04 1.90 1.49 1imlA32 ARG 15 HB3 -0.09 0.06 -0.37 -0.04 1.80 1.36 1imlA32 ARG 15 HG2 -0.53 -0.17 -0.16 -0.04 1.67 0.77 1imlA32 ARG 15 HG3 -0.27 0.15 0.09 -0.04 1.67 1.60 1imlA32 ARG 15 HD2 -0.19 -0.08 -0.44 -0.04 3.22 2.47 1imlA32 ARG 15 HD3 -0.35 -0.02 -0.16 -0.04 3.22 2.65 1imlA32 VAL 16 H 0.07 0.58 0.20 -0.55 8.24 8.54 1imlA32 VAL 16 HA 0.01 0.15 0.62 -0.75 4.13 4.16 1imlA32 VAL 16 HB 0.02 0.01 0.07 -0.04 2.12 2.18 1imlA32 VAL 16 HG13 -0.01 -0.00 -0.24 -0.04 0.97 0.68 1imlA32 VAL 16 HG23 -0.05 0.00 -0.15 -0.04 0.95 0.72 1imlA32 THR 17 H 0.04 0.18 0.07 -0.55 8.28 8.02 1imlA32 THR 17 HA 0.17 0.16 0.81 -0.75 4.39 4.77 1imlA32 THR 17 HB 0.00 0.01 -0.00 -0.04 4.32 4.28 1imlA32 THR 17 HG23 -0.02 0.00 -0.27 -0.04 1.22 0.89 1imlA32 SER 18 H 0.27 0.62 0.05 -0.55 8.46 8.85 1imlA32 SER 18 HA 0.05 0.02 0.49 -0.75 4.49 4.29 1imlA32 SER 18 HB2 0.21 0.10 -0.46 -0.04 3.95 3.76 1imlA32 SER 18 HB3 0.38 0.06 -0.11 -0.04 3.93 4.22 1imlA32 LEU 19 H -0.02 0.19 0.10 -0.55 8.37 8.09 1imlA32 LEU 19 HA -0.02 0.05 0.29 -0.75 4.35 3.92 1imlA32 LEU 19 HB2 0.23 0.20 -0.31 -0.04 1.64 1.71 1imlA32 LEU 19 HB3 0.04 0.04 0.11 -0.04 1.64 1.80 1imlA32 LEU 19 HG 0.03 0.09 -0.13 -0.04 1.64 1.59 1imlA32 LEU 19 HD13 -0.12 -0.01 0.04 -0.04 0.93 0.80 1imlA32 LEU 19 HD23 0.03 0.01 -0.38 -0.04 0.89 0.51 1imlA32 GLY 20 H 0.03 -0.04 -0.69 -0.55 8.43 7.19 1imlA32 GLY 20 HA2 -0.02 -0.03 0.23 -0.51 4.01 3.68 1imlA32 GLY 20 HA3 -0.03 0.20 0.52 -0.51 4.01 4.19 1imlA32 LYS 21 H -0.05 0.47 -0.20 -0.55 8.42 8.08 1imlA32 LYS 21 HA -0.17 0.12 0.77 -0.75 4.32 4.29 1imlA32 LYS 21 HB2 -0.48 0.06 0.11 -0.04 1.87 1.51 1imlA32 LYS 21 HB3 -0.28 -0.00 0.22 -0.04 1.79 1.69 1imlA32 LYS 21 HG2 -0.16 -0.00 0.00 -0.04 1.46 1.25 1imlA32 LYS 21 HG3 -0.12 -0.01 -0.36 -0.04 1.46 0.93 1imlA32 LYS 21 HD2 -0.09 0.07 -0.03 -0.04 1.69 1.60 1imlA32 LYS 21 HD3 -0.14 0.01 -0.08 -0.04 1.68 1.43 1imlA32 LYS 21 HE2 -0.19 -0.00 -0.00 -0.04 2.99 2.76 1imlA32 LYS 21 HE3 -0.10 -0.02 -0.01 -0.04 2.99 2.82 1imlA32 ASP 22 H -0.26 0.10 0.14 -0.55 8.40 7.83 1imlA32 ASP 22 HA -0.02 0.09 0.65 -0.75 4.63 4.60 1imlA32 ASP 22 HB2 -0.18 -0.09 -0.16 -0.04 2.71 2.24 1imlA32 ASP 22 HB3 -0.10 0.01 -0.10 -0.04 2.70 2.47 1imlA32 TRP 23 H 0.19 0.67 0.32 -0.55 7.97 8.61 1imlA32 TRP 23 HA -0.24 0.03 0.83 -0.75 4.62 4.49 1imlA32 TRP 23 HB2 -0.09 0.02 -0.20 -0.04 3.23 2.92 1imlA32 TRP 23 HB3 -0.10 -0.06 -0.10 -0.04 3.23 2.93 1imlA32 TRP 23 HD1 -0.03 0.12 -0.07 -0.04 7.22 7.20 1imlA32 TRP 23 HE1 -0.02 0.04 0.04 -0.04 10.20 10.23 1imlA32 TRP 23 HE3 -0.06 -0.13 -0.05 -0.04 7.59 7.31 1imlA32 TRP 23 HZ2 -0.05 -0.01 -0.22 -0.04 7.44 7.12 1imlA32 TRP 23 HZ3 -0.04 0.13 -0.15 -0.04 7.13 7.03 1imlA32 TRP 23 HH2 -0.04 0.00 -0.27 -0.04 7.19 6.84 1imlA32 HIS 24 H -0.06 0.05 0.13 -0.55 8.41 7.99 1imlA32 HIS 24 HA 0.07 0.39 0.43 -0.75 4.63 4.78 1imlA32 HIS 24 HB2 0.07 -0.09 0.10 -0.04 3.26 3.29 1imlA32 HIS 24 HB3 0.04 0.06 0.04 -0.04 3.20 3.30 1imlA32 HIS 24 HD2 0.05 0.20 -0.03 -0.04 6.97 7.15 1imlA32 HIS 24 HE1 0.01 -0.13 -0.12 -0.04 7.75 7.47 1imlA32 ARG 25 H 0.13 0.25 0.12 -0.55 8.46 8.41 1imlA32 ARG 25 HA 0.00 0.07 0.05 -0.75 4.34 3.70 1imlA32 ARG 25 HB2 0.01 0.03 0.05 -0.04 1.90 1.95 1imlA32 ARG 25 HB3 0.02 0.04 0.04 -0.04 1.80 1.86 1imlA32 ARG 25 HG2 0.07 0.04 0.16 -0.04 1.67 1.90 1imlA32 ARG 25 HG3 0.08 -0.09 0.23 -0.04 1.67 1.84 1imlA32 ARG 25 HD2 0.04 -0.04 0.08 -0.04 3.22 3.25 1imlA32 ARG 25 HD3 0.02 0.01 0.04 -0.04 3.22 3.25 1imlA32 PRO 26 HA -0.01 0.08 0.37 -0.51 4.44 4.36 1imlA32 PRO 26 HB2 0.02 0.02 -0.16 -0.04 2.28 2.11 1imlA32 PRO 26 HB3 -0.00 0.05 0.01 -0.04 2.02 2.04 1imlA32 PRO 26 HG2 0.01 0.01 0.00 -0.04 2.03 2.02 1imlA32 PRO 26 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 1imlA32 PRO 26 HD2 0.10 -0.06 -0.02 -0.04 3.68 3.66 1imlA32 PRO 26 HD3 0.04 0.12 0.15 -0.04 3.65 3.91 1imlA32 CYS 27 H 0.10 0.02 -0.45 -0.55 8.50 7.61 1imlA32 CYS 27 HA 0.03 0.06 0.32 -0.75 4.58 4.23 1imlA32 CYS 27 HB2 0.20 0.02 0.16 -0.04 2.97 3.31 1imlA32 CYS 27 HB3 0.17 -0.02 -0.05 -0.04 2.97 3.03 1imlA32 LEU 28 H -0.07 0.49 -0.16 -0.55 8.37 8.08 1imlA32 LEU 28 HA -0.44 -0.02 0.36 -0.75 4.35 3.50 1imlA32 LEU 28 HB2 -0.30 0.00 -0.02 -0.04 1.64 1.29 1imlA32 LEU 28 HB3 -0.35 0.09 0.16 -0.04 1.64 1.51 1imlA32 LEU 28 HG -0.90 -0.04 -0.06 -0.04 1.64 0.60 1imlA32 LEU 28 HD13 -1.17 -0.01 -0.14 -0.04 0.93 -0.43 1imlA32 LEU 28 HD23 -1.07 -0.01 -0.08 -0.04 0.89 -0.31 1imlA32 LYS 29 H -0.27 0.33 0.42 -0.55 8.42 8.35 1imlA32 LYS 29 HA -0.19 0.06 0.76 -0.75 4.32 4.20 1imlA32 LYS 29 HB2 -0.13 0.12 -0.04 -0.04 1.87 1.78 1imlA32 LYS 29 HB3 -0.13 -0.07 -0.29 -0.04 1.79 1.26 1imlA32 LYS 29 HG2 -0.10 -0.15 -0.21 -0.04 1.46 0.96 1imlA32 LYS 29 HG3 -0.11 0.13 -0.75 -0.04 1.46 0.69 1imlA32 LYS 29 HD2 -0.05 0.03 -0.03 -0.04 1.69 1.59 1imlA32 LYS 29 HD3 -0.06 0.03 -0.05 -0.04 1.68 1.56 1imlA32 LYS 29 HE2 -0.06 -0.04 -0.16 -0.04 2.99 2.69 1imlA32 LYS 29 HE3 -0.04 -0.04 -0.07 -0.04 2.99 2.80 1imlA32 CYS 30 H -0.16 0.55 0.11 -0.55 8.50 8.45 1imlA32 CYS 30 HA -0.33 0.11 0.47 -0.75 4.58 4.07 1imlA32 CYS 30 HB2 -0.08 0.17 0.15 -0.04 2.97 3.17 1imlA32 CYS 30 HB3 -0.10 -0.29 0.23 -0.04 2.97 2.76 1imlA32 GLU 31 H -1.06 0.47 0.37 -0.55 8.60 7.83 1imlA32 GLU 31 HA -0.24 0.16 0.17 -0.75 4.29 3.63 1imlA32 GLU 31 HB2 -1.16 0.05 0.17 -0.04 2.09 1.11 1imlA32 GLU 31 HB3 -0.23 0.01 0.24 -0.04 1.99 1.97 1imlA32 GLU 31 HG2 -0.24 0.10 -0.02 -0.04 2.34 2.14 1imlA32 GLU 31 HG3 -0.12 -0.00 0.03 -0.04 2.34 2.20 1imlA32 LYS 32 H -0.18 -0.17 -0.48 -0.55 8.42 7.03 1imlA32 LYS 32 HA 0.11 0.30 0.85 -0.75 4.32 4.82 1imlA32 LYS 32 HB2 0.39 -0.11 -0.20 -0.04 1.87 1.91 1imlA32 LYS 32 HB3 0.16 -0.04 -0.13 -0.04 1.79 1.74 1imlA32 LYS 32 HG2 0.31 0.14 -0.03 -0.04 1.46 1.84 1imlA32 LYS 32 HG3 0.33 -0.01 -0.08 -0.04 1.46 1.66 1imlA32 LYS 32 HD2 0.13 0.02 -0.05 -0.04 1.69 1.74 1imlA32 LYS 32 HD3 0.12 -0.05 -0.14 -0.04 1.68 1.56 1imlA32 LYS 32 HE2 0.12 0.05 0.08 -0.04 2.99 3.20 1imlA32 LYS 32 HE3 0.08 0.04 -0.01 -0.04 2.99 3.06 1imlA32 CYS 33 H -0.02 -0.20 0.12 -0.55 8.50 7.85 1imlA32 CYS 33 HA 0.01 0.32 0.86 -0.75 4.58 5.01 1imlA32 CYS 33 HB2 0.01 0.08 0.08 -0.04 2.97 3.10 1imlA32 CYS 33 HB3 0.03 0.03 -0.01 -0.04 2.97 2.98 1imlA32 GLY 34 H -0.07 -0.09 0.16 -0.55 8.43 7.88 1imlA32 GLY 34 HA2 -0.08 0.26 0.31 -0.51 4.01 3.99 1imlA32 GLY 34 HA3 -0.04 0.09 0.31 -0.51 4.01 3.86 1imlA32 LYS 35 H -0.06 -0.08 0.03 -0.55 8.42 7.75 1imlA32 LYS 35 HA -0.04 0.19 0.87 -0.75 4.32 4.59 1imlA32 LYS 35 HB2 -0.03 -0.16 0.02 -0.04 1.87 1.66 1imlA32 LYS 35 HB3 -0.04 0.15 -0.18 -0.04 1.79 1.68 1imlA32 LYS 35 HG2 -0.01 0.05 -0.12 -0.04 1.46 1.33 1imlA32 LYS 35 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1imlA32 LYS 35 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1imlA32 LYS 35 HD3 -0.03 0.02 0.07 -0.04 1.68 1.70 1imlA32 LYS 35 HE2 -0.02 0.11 -0.05 -0.04 2.99 2.98 1imlA32 LYS 35 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 1imlA32 THR 36 H -0.05 0.16 0.13 -0.55 8.28 7.96 1imlA32 THR 36 HA -0.11 0.15 0.49 -0.75 4.39 4.17 1imlA32 THR 36 HB -0.05 -0.07 0.10 -0.04 4.32 4.25 1imlA32 THR 36 HG23 -0.08 0.05 -0.01 -0.04 1.22 1.13 1imlA32 LEU 37 H -0.19 0.59 0.29 -0.55 8.37 8.51 1imlA32 LEU 37 HA -0.11 0.03 0.63 -0.75 4.35 4.15 1imlA32 LEU 37 HB2 -0.50 0.15 0.01 -0.04 1.64 1.27 1imlA32 LEU 37 HB3 -0.35 -0.10 0.00 -0.04 1.64 1.14 1imlA32 LEU 37 HG -0.20 0.07 -0.09 -0.04 1.64 1.38 1imlA32 LEU 37 HD13 -0.26 -0.05 -0.32 -0.04 0.93 0.26 1imlA32 LEU 37 HD23 -0.05 -0.03 -0.21 -0.04 0.89 0.56 1imlA32 THR 38 H -0.05 0.05 0.09 -0.55 8.28 7.82 1imlA32 THR 38 HA -0.06 0.26 0.67 -0.75 4.39 4.50 1imlA32 THR 38 HB -0.03 0.10 -0.03 -0.04 4.32 4.31 1imlA32 THR 38 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 1imlA32 SER 39 H -0.00 0.17 0.09 -0.55 8.46 8.17 1imlA32 SER 39 HA 0.02 0.06 0.32 -0.75 4.49 4.13 1imlA32 SER 39 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 1imlA32 SER 39 HB3 0.01 -0.00 0.20 -0.04 3.93 4.10 1imlA32 GLY 40 H 0.09 0.29 0.40 -0.55 8.43 8.67 1imlA32 GLY 40 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.80 1imlA32 GLY 40 HA3 -0.00 0.08 0.30 -0.51 4.01 3.88 1imlA32 GLY 41 H 0.09 0.07 -0.02 -0.55 8.43 8.02 1imlA32 GLY 41 HA2 -0.00 0.22 0.61 -0.51 4.01 4.34 1imlA32 GLY 41 HA3 0.03 0.02 0.29 -0.51 4.01 3.83 1imlA32 HIS 42 H 0.04 -0.06 0.10 -0.55 8.41 7.95 1imlA32 HIS 42 HA -0.08 -0.02 0.67 -0.75 4.63 4.44 1imlA32 HIS 42 HB2 -0.19 -0.01 0.05 -0.04 3.26 3.08 1imlA32 HIS 42 HB3 -0.13 -0.08 -0.06 -0.04 3.20 2.88 1imlA32 HIS 42 HD2 -0.44 0.20 0.05 -0.04 6.97 6.73 1imlA32 HIS 42 HE1 -0.15 0.05 -0.09 -0.04 7.75 7.52 1imlA32 ALA 43 H -0.05 0.31 0.24 -0.55 8.40 8.35 1imlA32 ALA 43 HA -0.37 0.11 0.64 -0.75 4.34 3.97 1imlA32 ALA 43 HB3 -0.44 0.00 -0.24 -0.04 1.41 0.69 1imlA32 GLU 44 H -0.40 0.28 0.13 -0.55 8.60 8.06 1imlA32 GLU 44 HA -0.16 -0.02 0.51 -0.75 4.29 3.86 1imlA32 GLU 44 HB2 0.02 0.14 -0.54 -0.04 2.09 1.67 1imlA32 GLU 44 HB3 -0.22 0.10 -0.09 -0.04 1.99 1.73 1imlA32 GLU 44 HG2 0.30 -0.04 -0.34 -0.04 2.34 2.23 1imlA32 GLU 44 HG3 0.01 -0.05 -0.16 -0.04 2.34 2.09 1imlA32 HIS 45 H -0.34 0.71 0.27 -0.55 8.41 8.50 1imlA32 HIS 45 HA -0.28 0.16 0.79 -0.75 4.63 4.55 1imlA32 HIS 45 HB2 -0.29 -0.01 0.13 -0.04 3.26 3.06 1imlA32 HIS 45 HB3 -1.28 -0.01 0.06 -0.04 3.20 1.92 1imlA32 HIS 45 HD2 0.07 -0.00 -0.91 -0.04 6.97 6.08 1imlA32 HIS 45 HE1 0.51 0.02 -0.04 -0.04 7.75 8.19 1imlA32 GLU 46 H 0.08 0.14 0.08 -0.55 8.60 8.36 1imlA32 GLU 46 HA 0.10 0.06 0.37 -0.75 4.29 4.07 1imlA32 GLU 46 HB2 0.06 -0.04 0.21 -0.04 2.09 2.28 1imlA32 GLU 46 HB3 0.07 0.03 0.24 -0.04 1.99 2.29 1imlA32 GLU 46 HG2 0.03 -0.00 0.06 -0.04 2.34 2.39 1imlA32 GLU 46 HG3 0.04 0.04 0.04 -0.04 2.34 2.41 1imlA32 GLY 47 H 0.19 0.27 0.31 -0.55 8.43 8.65 1imlA32 GLY 47 HA2 0.14 0.08 0.39 -0.51 4.01 4.11 1imlA32 GLY 47 HA3 0.25 0.10 0.55 -0.51 4.01 4.39 1imlA32 LYS 48 H 0.10 0.24 -0.06 -0.55 8.42 8.14 1imlA32 LYS 48 HA 0.07 0.20 0.93 -0.75 4.32 4.77 1imlA32 LYS 48 HB2 -0.20 -0.08 -0.00 -0.04 1.87 1.55 1imlA32 LYS 48 HB3 -0.19 0.09 -0.03 -0.04 1.79 1.61 1imlA32 LYS 48 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.43 1imlA32 LYS 48 HG3 0.09 0.16 -0.07 -0.04 1.46 1.60 1imlA32 LYS 48 HD2 0.16 0.07 -0.11 -0.04 1.69 1.77 1imlA32 LYS 48 HD3 0.36 -0.09 -0.19 -0.04 1.68 1.72 1imlA32 LYS 48 HE2 0.12 0.01 -0.02 -0.04 2.99 3.06 1imlA32 LYS 48 HE3 0.23 -0.00 -0.03 -0.04 2.99 3.15 1imlA32 PRO 49 HA -0.22 0.11 0.80 -0.51 4.44 4.62 1imlA32 PRO 49 HB2 -0.35 -0.13 -0.16 -0.04 2.28 1.60 1imlA32 PRO 49 HB3 -0.67 0.12 0.14 -0.04 2.02 1.56 1imlA32 PRO 49 HG2 -0.38 -0.09 0.22 -0.04 2.03 1.74 1imlA32 PRO 49 HG3 -0.92 0.00 0.06 -0.04 2.03 1.14 1imlA32 PRO 49 HD2 -0.18 0.17 0.30 -0.04 3.68 3.93 1imlA32 PRO 49 HD3 -0.17 0.15 0.18 -0.04 3.65 3.77 1imlA32 TYR 50 H -0.06 0.40 -0.19 -0.55 8.29 7.89 1imlA32 TYR 50 HA -0.11 -0.02 0.68 -0.75 4.56 4.36 1imlA32 TYR 50 HB2 -0.16 0.03 -0.34 -0.04 3.06 2.55 1imlA32 TYR 50 HB3 -0.01 -0.06 -0.18 -0.04 2.98 2.68 1imlA32 TYR 50 HD2 -0.15 -0.10 -0.40 -0.04 7.15 6.46 1imlA32 TYR 50 HE2 -0.36 0.09 -0.19 -0.04 6.85 6.34 1imlA32 CYS 51 H 0.10 0.05 0.06 -0.55 8.50 8.17 1imlA32 CYS 51 HA 0.05 0.09 0.23 -0.75 4.58 4.19 1imlA32 CYS 51 HB2 0.12 -0.23 -0.06 -0.04 2.97 2.76 1imlA32 CYS 51 HB3 0.09 0.19 -0.20 -0.04 2.97 3.01 1imlA32 ASN 52 H 0.04 0.45 0.35 -0.55 8.53 8.82 1imlA32 ASN 52 HA 0.00 0.03 0.13 -0.75 4.76 4.17 1imlA32 ASN 52 HB2 -0.02 0.10 -0.17 -0.04 2.88 2.76 1imlA32 ASN 52 HB3 0.09 0.03 0.19 -0.04 2.79 3.06 1imlA32 ASN 52 HD21 -0.06 0.13 -0.07 -0.04 7.03 6.99 1imlA32 ASN 52 HD22 0.03 -0.05 -0.03 -0.04 7.74 7.65 1imlA32 HIS 53 H 0.14 0.23 -0.05 -0.55 8.41 8.19 1imlA32 HIS 53 HA 0.10 -0.11 0.47 -0.75 4.63 4.34 1imlA32 HIS 53 HB2 0.05 0.01 -0.21 -0.04 3.26 3.08 1imlA32 HIS 53 HB3 0.05 0.04 -0.09 -0.04 3.20 3.16 1imlA32 HIS 53 HD2 0.03 0.01 0.06 -0.04 6.97 7.02 1imlA32 HIS 53 HE1 0.05 -0.00 -0.03 -0.04 7.75 7.73 1imlA32 PRO 54 HA 0.33 0.14 0.33 -0.51 4.44 4.73 1imlA32 PRO 54 HB2 0.10 0.08 -0.14 -0.04 2.28 2.28 1imlA32 PRO 54 HB3 0.13 0.09 0.04 -0.04 2.02 2.24 1imlA32 PRO 54 HG2 0.07 0.06 -0.02 -0.04 2.03 2.10 1imlA32 PRO 54 HG3 0.07 0.08 0.04 -0.04 2.03 2.17 1imlA32 PRO 54 HD2 0.09 0.02 0.10 -0.04 3.68 3.85 1imlA32 PRO 54 HD3 0.08 0.18 0.35 -0.04 3.65 4.22 1imlA32 CYS 55 H 0.12 0.17 -0.22 -0.55 8.50 8.02 1imlA32 CYS 55 HA 0.13 0.16 0.17 -0.75 4.58 4.28 1imlA32 CYS 55 HB2 0.21 -0.06 0.05 -0.04 2.97 3.13 1imlA32 CYS 55 HB3 0.29 0.05 -0.02 -0.04 2.97 3.26 1imlA32 TYR 56 H 0.15 0.34 -0.26 -0.55 8.29 7.97 1imlA32 TYR 56 HA -0.06 -0.01 0.19 -0.75 4.56 3.92 1imlA32 TYR 56 HB2 -0.11 0.05 -0.12 -0.04 3.06 2.84 1imlA32 TYR 56 HB3 -0.24 0.28 0.06 -0.04 2.98 3.03 1imlA32 TYR 56 HD2 -0.21 0.04 -0.01 -0.04 7.15 6.93 1imlA32 TYR 56 HE2 -0.16 0.01 -0.05 -0.04 6.85 6.61 1imlA32 SER 57 H -0.13 0.04 -0.41 -0.55 8.46 7.41 1imlA32 SER 57 HA -0.22 0.04 0.18 -0.75 4.49 3.73 1imlA32 SER 57 HB2 -0.12 -0.07 0.08 -0.04 3.95 3.80 1imlA32 SER 57 HB3 0.14 0.01 0.09 -0.04 3.93 4.13 1imlA32 ALA 58 H 0.05 0.14 -0.54 -0.55 8.40 7.50 1imlA32 ALA 58 HA 0.02 0.03 0.47 -0.75 4.34 4.10 1imlA32 ALA 58 HB3 0.07 -0.04 -0.05 -0.04 1.41 1.35 1imlA32 MET 59 H 0.06 0.25 0.08 -0.55 8.47 8.32 1imlA32 MET 59 HA -0.13 0.17 0.85 -0.75 4.52 4.66 1imlA32 MET 59 HB2 0.04 -0.04 0.10 -0.04 2.15 2.21 1imlA32 MET 59 HB3 -0.36 -0.03 0.03 -0.04 2.03 1.63 1imlA32 MET 59 HG2 -0.02 0.05 0.00 -0.04 2.63 2.62 1imlA32 MET 59 HG3 0.03 -0.03 0.02 -0.04 2.56 2.54 1imlA32 MET 59 HE3 -0.15 -0.01 0.00 -0.04 2.10 1.90 1imlA32 PHE 60 H 0.14 0.12 0.08 -0.55 8.34 8.12 1imlA32 PHE 60 HA -0.07 0.17 0.74 -0.75 4.62 4.71 1imlA32 PHE 60 HB2 -0.07 0.10 0.10 -0.04 3.15 3.25 1imlA32 PHE 60 HB3 -0.05 -0.13 0.13 -0.04 3.06 2.97 1imlA32 PHE 60 HD2 -0.04 0.02 -0.01 -0.04 7.28 7.20 1imlA32 PHE 60 HE2 -0.20 -0.01 -0.06 -0.04 7.38 7.07 1imlA32 PHE 60 HZ -0.23 0.01 -0.05 -0.04 7.32 7.01 1imlA32 GLY 61 H -0.02 0.13 -0.02 -0.55 8.43 7.98 1imlA32 GLY 61 HA2 -0.18 0.19 0.62 -0.51 4.01 4.12 1imlA32 GLY 61 HA3 -0.09 0.01 0.37 -0.51 4.01 3.79 1imlA32 PRO 62 HA -0.62 0.07 0.29 -0.51 4.44 3.67 1imlA32 PRO 62 HB2 0.01 -0.05 -0.10 -0.04 2.28 2.09 1imlA32 PRO 62 HB3 -0.15 0.05 0.01 -0.04 2.02 1.89 1imlA32 PRO 62 HG2 -0.06 0.03 0.05 -0.04 2.03 2.01 1imlA32 PRO 62 HG3 -0.62 0.08 -0.02 -0.04 2.03 1.43 1imlA32 PRO 62 HD2 -0.21 0.17 0.12 -0.04 3.68 3.72 1imlA32 PRO 62 HD3 -0.67 0.16 -0.48 -0.04 3.65 2.62 1imlA32 LYS 63 H -0.04 0.13 -0.06 -0.55 8.42 7.90 1imlA32 LYS 63 HA 0.02 0.01 0.26 -0.75 4.32 3.86 1imlA32 LYS 63 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1imlA32 LYS 63 HB3 -0.01 -0.03 -0.20 -0.04 1.79 1.51 1imlA32 LYS 63 HG2 0.00 0.17 -0.39 -0.04 1.46 1.20 1imlA32 LYS 63 HG3 0.05 0.16 -0.26 -0.04 1.46 1.36 1imlA32 LYS 63 HD2 0.02 -0.04 0.00 -0.04 1.69 1.64 1imlA32 LYS 63 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.57 1imlA32 LYS 63 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1imlA32 LYS 63 HE3 0.04 0.04 -0.02 -0.04 2.99 3.01 1imlA32 GLY 64 H 0.11 -0.10 -0.68 -0.55 8.43 7.21 1imlA32 GLY 64 HA2 0.15 0.16 0.69 -0.51 4.01 4.50 1imlA32 GLY 64 HA3 0.25 -0.09 0.34 -0.51 4.01 4.00 1imlA32 PHE 65 H 0.51 0.03 0.10 -0.55 8.34 8.42 1imlA32 PHE 65 HA 0.03 0.16 0.47 -0.75 4.62 4.52 1imlA32 PHE 65 HB2 0.04 -0.03 0.05 -0.04 3.15 3.16 1imlA32 PHE 65 HB3 0.03 -0.04 0.15 -0.04 3.06 3.16 1imlA32 PHE 65 HD2 0.02 -0.05 0.03 -0.04 7.28 7.25 1imlA32 PHE 65 HE2 0.01 0.00 0.01 -0.04 7.38 7.36 1imlA32 PHE 65 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 1imlA32 GLY 66 H 0.18 0.22 0.22 -0.55 8.43 8.50 1imlA32 GLY 66 HA2 0.11 0.00 0.28 -0.51 4.01 3.89 1imlA32 GLY 66 HA3 0.08 0.11 0.65 -0.51 4.01 4.35 1imlA32 ARG 67 H 0.03 0.06 0.10 -0.55 8.46 8.10 1imlA32 ARG 67 HA 0.01 -0.10 0.42 -0.75 4.34 3.93 1imlA32 ARG 67 HB2 0.01 -0.03 -0.31 -0.04 1.90 1.52 1imlA32 ARG 67 HB3 0.00 0.12 0.19 -0.04 1.80 2.07 1imlA32 ARG 67 HG2 0.00 -0.05 -0.02 -0.04 1.67 1.56 1imlA32 ARG 67 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.61 1imlA32 ARG 67 HD2 -0.01 0.04 -0.04 -0.04 3.22 3.17 1imlA32 ARG 67 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.09 1imlA32 GLY 68 H 0.01 0.02 0.11 -0.55 8.43 8.02 1imlA32 GLY 68 HA2 0.01 0.00 0.41 -0.51 4.01 3.92 1imlA32 GLY 68 HA3 0.01 0.10 0.39 -0.51 4.01 4.00 1imlA32 GLY 69 H 0.02 0.09 0.12 -0.55 8.43 8.12 1imlA32 GLY 69 HA2 0.03 -0.04 0.30 -0.51 4.01 3.79 1imlA32 GLY 69 HA3 0.03 0.21 0.75 -0.51 4.01 4.50 1imlA32 ALA 70 H 0.03 0.08 0.10 -0.55 8.40 8.06 1imlA32 ALA 70 HA 0.02 -0.09 0.40 -0.75 4.34 3.92 1imlA32 ALA 70 HB3 0.02 0.01 -0.12 -0.04 1.41 1.29 1imlA32 GLU 71 H 0.03 0.02 0.10 -0.55 8.60 8.20 1imlA32 GLU 71 HA 0.03 -0.05 0.40 -0.75 4.29 3.92 1imlA32 GLU 71 HB2 0.03 0.25 -0.07 -0.04 2.09 2.26 1imlA32 GLU 71 HB3 0.04 0.06 0.03 -0.04 1.99 2.08 1imlA32 GLU 71 HG2 0.02 0.01 -0.01 -0.04 2.34 2.33 1imlA32 GLU 71 HG3 0.02 -0.03 0.06 -0.04 2.34 2.35 1imlA32 SER 72 H 0.05 0.07 0.07 -0.55 8.46 8.10 1imlA32 SER 72 HA 0.07 0.23 0.80 -0.75 4.49 4.83 1imlA32 SER 72 HB2 0.06 -0.10 0.15 -0.04 3.95 4.02 1imlA32 SER 72 HB3 0.04 -0.03 -0.03 -0.04 3.93 3.87 1imlA32 HIS 73 H 0.16 0.06 0.13 -0.55 8.41 8.22 1imlA32 HIS 73 HA 0.07 0.18 0.50 -0.75 4.63 4.62 1imlA32 HIS 73 HB2 0.06 0.03 0.17 -0.04 3.26 3.49 1imlA32 HIS 73 HB3 0.14 -0.25 0.20 -0.04 3.20 3.25 1imlA32 HIS 73 HD2 0.05 0.07 -0.10 -0.04 6.97 6.94 1imlA32 HIS 73 HE1 0.00 0.03 0.02 -0.04 7.75 7.76 1imlA32 THR 74 H 0.04 0.10 0.16 -0.55 8.28 8.03 1imlA32 THR 74 HA 0.03 0.19 0.57 -0.75 4.39 4.43 1imlA32 THR 74 HB -0.05 0.03 0.14 -0.04 4.32 4.40 1imlA32 THR 74 HG23 -0.01 0.08 -0.31 -0.04 1.22 0.94 1imlA32 PHE 75 H 0.25 -0.05 0.05 -0.55 8.34 8.03 1imlA32 PHE 75 HA -0.01 0.20 0.39 -0.75 4.62 4.44 1imlA32 PHE 75 HB2 0.07 -0.09 0.17 -0.04 3.15 3.27 1imlA32 PHE 75 HB3 0.04 0.05 0.05 -0.04 3.06 3.16 1imlA32 PHE 75 HD2 -0.06 -0.05 0.00 -0.04 7.28 7.13 1imlA32 PHE 75 HE2 -0.04 0.02 -0.00 -0.04 7.38 7.31 1imlA32 PHE 75 HZ -0.02 0.02 -0.00 -0.04 7.32 7.28 1imlA32 LYS 76 H 0.21 -0.02 -0.00 -0.55 8.42 8.05 1imlA32 LYS 76 HA 0.07 0.14 0.09 -0.75 4.32 3.86 1imlA32 LYS 76 HB2 0.08 0.31 0.08 -0.04 1.87 2.30 1imlA32 LYS 76 HB3 0.10 -0.05 -0.10 -0.04 1.79 1.70 1imlA32 LYS 76 HG2 0.05 0.01 0.02 -0.04 1.46 1.49 1imlA32 LYS 76 HG3 0.05 -0.03 0.03 -0.04 1.46 1.46 1imlA32 LYS 76 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 1imlA32 LYS 76 HD3 0.03 0.10 0.07 -0.04 1.68 1.83 1imlA32 LYS 76 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1imlA32 LYS 76 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96