============================================================================= 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 19.301 8.903 -5.045 -99.200 -91.000 PHE 12 1.000 15.226 13.482 -0.820 -99.200 -91.000 TRP 23 1.040 6.182 2.789 1.031 -99.200 -91.000 TRP6 23 1.020 5.256 0.625 1.056 -99.200 -91.000 HIS 24 0.900 12.442 1.284 -4.224 -99.200 -91.000 HIS 42 0.900 0.432 5.954 -0.880 -99.200 -91.000 HIS 45 0.900 -1.724 -6.516 0.723 -99.200 -91.000 TYR 50 0.840 -3.909 -3.318 -2.880 -99.200 -91.000 HIS 53 0.900 -11.921 5.782 1.242 -99.200 -91.000 TYR 56 0.840 -7.738 -0.619 3.106 -99.200 -91.000 PHE 60 1.000 -8.079 -5.024 0.468 -99.200 -91.000 PHE 65 1.000 -9.427 3.100 8.720 -99.200 -91.000 HIS 73 0.900 -0.927 6.553 27.968 -99.200 -91.000 PHE 75 1.000 -4.184 16.288 26.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA14 PRO 1 HA -0.12 -0.15 0.20 -0.51 4.44 3.86 1imlA14 PRO 1 HB2 -0.06 0.05 0.15 -0.04 2.28 2.38 1imlA14 PRO 1 HB3 -0.09 -0.04 0.02 -0.04 2.02 1.87 1imlA14 PRO 1 HG2 -0.03 -0.00 0.07 -0.04 2.03 2.03 1imlA14 PRO 1 HG3 -0.05 -0.01 0.03 -0.04 2.03 1.95 1imlA14 PRO 1 HD2 -0.04 0.01 0.03 -0.04 3.68 3.64 1imlA14 PRO 1 HD3 -0.05 -0.00 0.04 -0.04 3.65 3.60 1imlA14 LYS 2 H -0.17 0.25 0.17 -0.55 8.42 8.12 1imlA14 LYS 2 HA -0.09 -0.03 0.90 -0.75 4.32 4.35 1imlA14 LYS 2 HB2 -0.08 0.11 0.00 -0.04 1.87 1.86 1imlA14 LYS 2 HB3 -0.05 0.02 0.02 -0.04 1.79 1.73 1imlA14 LYS 2 HG2 -0.14 -0.01 0.06 -0.04 1.46 1.33 1imlA14 LYS 2 HG3 -0.08 0.03 -0.06 -0.04 1.46 1.31 1imlA14 LYS 2 HD2 -0.09 -0.19 -0.19 -0.04 1.69 1.18 1imlA14 LYS 2 HD3 -0.07 0.03 -0.04 -0.04 1.68 1.56 1imlA14 LYS 2 HE2 -0.04 0.00 -0.08 -0.04 2.99 2.83 1imlA14 LYS 2 HE3 -0.04 0.03 -0.13 -0.04 2.99 2.80 1imlA14 CYS 3 H -0.11 0.38 0.17 -0.55 8.50 8.39 1imlA14 CYS 3 HA -0.38 0.38 0.44 -0.75 4.58 4.26 1imlA14 CYS 3 HB2 -0.46 0.06 -0.01 -0.04 2.97 2.52 1imlA14 CYS 3 HB3 0.06 -0.26 0.23 -0.04 2.97 2.97 1imlA14 PRO 4 HA -0.23 0.11 0.38 -0.51 4.44 4.19 1imlA14 PRO 4 HB2 -0.52 -0.02 -0.11 -0.04 2.28 1.59 1imlA14 PRO 4 HB3 -0.44 0.03 0.08 -0.04 2.02 1.66 1imlA14 PRO 4 HG2 -4.03 0.02 -0.03 -0.04 2.03 -2.05 1imlA14 PRO 4 HG3 -1.13 0.07 0.07 -0.04 2.03 0.99 1imlA14 PRO 4 HD2 -1.23 -0.10 0.16 -0.04 3.68 2.48 1imlA14 PRO 4 HD3 -1.01 0.61 0.43 -0.04 3.65 3.64 1imlA14 LYS 5 H 0.03 -0.09 -0.53 -0.55 8.42 7.27 1imlA14 LYS 5 HA 0.21 0.21 0.67 -0.75 4.32 4.66 1imlA14 LYS 5 HB2 0.51 -0.06 0.05 -0.04 1.87 2.33 1imlA14 LYS 5 HB3 0.21 -0.12 0.05 -0.04 1.79 1.89 1imlA14 LYS 5 HG2 0.14 0.07 -0.01 -0.04 1.46 1.62 1imlA14 LYS 5 HG3 0.10 0.04 -0.07 -0.04 1.46 1.49 1imlA14 LYS 5 HD2 0.02 0.12 0.02 -0.04 1.69 1.81 1imlA14 LYS 5 HD3 0.09 -0.10 -0.14 -0.04 1.68 1.49 1imlA14 LYS 5 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1imlA14 LYS 5 HE3 0.05 0.02 -0.09 -0.04 2.99 2.94 1imlA14 CYS 6 H 0.15 -0.05 0.03 -0.55 8.50 8.08 1imlA14 CYS 6 HA 0.06 0.25 0.54 -0.75 4.58 4.68 1imlA14 CYS 6 HB2 0.05 0.07 0.01 -0.04 2.97 3.06 1imlA14 CYS 6 HB3 0.10 0.02 -0.01 -0.04 2.97 3.03 1imlA14 ASP 7 H 0.05 0.15 -0.06 -0.55 8.40 7.98 1imlA14 ASP 7 HA -0.00 0.15 0.28 -0.75 4.63 4.30 1imlA14 ASP 7 HB2 0.01 0.02 -0.37 -0.04 2.71 2.34 1imlA14 ASP 7 HB3 0.02 0.07 0.30 -0.04 2.70 3.04 1imlA14 LYS 8 H 0.13 -0.03 0.10 -0.55 8.42 8.06 1imlA14 LYS 8 HA 0.05 0.28 0.85 -0.75 4.32 4.75 1imlA14 LYS 8 HB2 0.10 -0.02 -0.07 -0.04 1.87 1.84 1imlA14 LYS 8 HB3 0.25 0.05 -0.03 -0.04 1.79 2.01 1imlA14 LYS 8 HG2 0.04 0.00 0.18 -0.04 1.46 1.63 1imlA14 LYS 8 HG3 -0.00 0.06 0.02 -0.04 1.46 1.49 1imlA14 LYS 8 HD2 -0.06 -0.01 0.03 -0.04 1.69 1.61 1imlA14 LYS 8 HD3 -0.04 0.04 0.05 -0.04 1.68 1.69 1imlA14 LYS 8 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 1imlA14 LYS 8 HE3 0.06 -0.01 0.12 -0.04 2.99 3.13 1imlA14 GLU 9 H 0.10 0.22 0.18 -0.55 8.60 8.54 1imlA14 GLU 9 HA 0.02 0.14 1.05 -0.75 4.29 4.75 1imlA14 GLU 9 HB2 0.07 -0.01 -0.15 -0.04 2.09 1.96 1imlA14 GLU 9 HB3 0.03 0.19 0.10 -0.04 1.99 2.27 1imlA14 GLU 9 HG2 0.01 0.06 -0.08 -0.04 2.34 2.29 1imlA14 GLU 9 HG3 0.04 -0.11 -0.02 -0.04 2.34 2.20 1imlA14 VAL 10 H 0.01 0.56 0.03 -0.55 8.24 8.29 1imlA14 VAL 10 HA 0.34 0.06 0.08 -0.75 4.13 3.85 1imlA14 VAL 10 HB -0.12 -0.01 -0.24 -0.04 2.12 1.71 1imlA14 VAL 10 HG13 -0.05 0.05 -0.27 -0.04 0.97 0.66 1imlA14 VAL 10 HG23 -0.72 -0.03 -0.47 -0.04 0.95 -0.32 1imlA14 TYR 11 H 0.31 0.12 0.12 -0.55 8.29 8.29 1imlA14 TYR 11 HA 0.08 0.15 0.73 -0.75 4.56 4.77 1imlA14 TYR 11 HB2 0.07 0.08 0.08 -0.04 3.06 3.25 1imlA14 TYR 11 HB3 0.08 -0.02 0.01 -0.04 2.98 3.02 1imlA14 TYR 11 HD2 0.08 -0.01 -0.14 -0.04 7.15 7.05 1imlA14 TYR 11 HE2 0.06 0.02 0.03 -0.04 6.85 6.92 1imlA14 PHE 12 H -0.98 0.16 0.05 -0.55 8.34 7.02 1imlA14 PHE 12 HA -0.16 0.14 -0.07 -0.75 4.62 3.77 1imlA14 PHE 12 HB2 -0.40 0.06 0.14 -0.04 3.15 2.91 1imlA14 PHE 12 HB3 -0.41 -0.13 0.24 -0.04 3.06 2.72 1imlA14 PHE 12 HD2 -0.09 -0.01 -0.09 -0.04 7.28 7.06 1imlA14 PHE 12 HE2 -0.03 0.02 -0.03 -0.04 7.38 7.30 1imlA14 PHE 12 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 1imlA14 ALA 13 H 0.26 0.12 0.10 -0.55 8.40 8.33 1imlA14 ALA 13 HA 0.30 0.09 -0.14 -0.75 4.34 3.83 1imlA14 ALA 13 HB3 0.26 0.01 0.12 -0.04 1.41 1.77 1imlA14 GLU 14 H 0.27 0.15 -0.84 -0.55 8.60 7.63 1imlA14 GLU 14 HA 0.13 0.10 0.67 -0.75 4.29 4.44 1imlA14 GLU 14 HB2 0.26 0.16 -0.00 -0.04 2.09 2.47 1imlA14 GLU 14 HB3 0.21 -0.13 0.21 -0.04 1.99 2.23 1imlA14 GLU 14 HG2 0.19 -0.02 -0.22 -0.04 2.34 2.25 1imlA14 GLU 14 HG3 0.26 -0.06 -0.10 -0.04 2.34 2.41 1imlA14 ARG 15 H 0.02 0.36 -0.07 -0.55 8.46 8.22 1imlA14 ARG 15 HA 0.00 0.29 0.61 -0.75 4.34 4.50 1imlA14 ARG 15 HB2 -0.14 -0.13 -0.16 -0.04 1.90 1.42 1imlA14 ARG 15 HB3 -0.18 0.12 -0.06 -0.04 1.80 1.64 1imlA14 ARG 15 HG2 -0.26 0.08 0.01 -0.04 1.67 1.46 1imlA14 ARG 15 HG3 -0.20 -0.10 -0.31 -0.04 1.67 1.02 1imlA14 ARG 15 HD2 -0.76 -0.03 -0.07 -0.04 3.22 2.32 1imlA14 ARG 15 HD3 -1.50 -0.09 -0.06 -0.04 3.22 1.53 1imlA14 VAL 16 H 0.05 0.41 0.12 -0.55 8.24 8.27 1imlA14 VAL 16 HA -0.00 0.07 0.39 -0.75 4.13 3.84 1imlA14 VAL 16 HB -0.05 0.05 0.07 -0.04 2.12 2.15 1imlA14 VAL 16 HG13 -0.04 0.00 -0.30 -0.04 0.97 0.59 1imlA14 VAL 16 HG23 -0.14 -0.00 -0.13 -0.04 0.95 0.64 1imlA14 THR 17 H 0.05 0.19 0.08 -0.55 8.28 8.06 1imlA14 THR 17 HA 0.21 0.13 0.81 -0.75 4.39 4.79 1imlA14 THR 17 HB 0.03 0.02 0.09 -0.04 4.32 4.42 1imlA14 THR 17 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.05 1imlA14 SER 18 H 0.33 0.53 0.04 -0.55 8.46 8.81 1imlA14 SER 18 HA 0.15 0.05 0.59 -0.75 4.49 4.53 1imlA14 SER 18 HB2 0.37 0.02 -0.06 -0.04 3.95 4.24 1imlA14 SER 18 HB3 0.15 0.05 0.02 -0.04 3.93 4.10 1imlA14 LEU 19 H 0.09 0.22 0.11 -0.55 8.37 8.23 1imlA14 LEU 19 HA 0.07 0.05 0.28 -0.75 4.35 3.99 1imlA14 LEU 19 HB2 0.29 0.20 -0.25 -0.04 1.64 1.84 1imlA14 LEU 19 HB3 0.10 0.02 0.14 -0.04 1.64 1.87 1imlA14 LEU 19 HG 0.11 0.06 -0.07 -0.04 1.64 1.69 1imlA14 LEU 19 HD13 -0.00 0.00 0.06 -0.04 0.93 0.95 1imlA14 LEU 19 HD23 0.11 0.00 -0.25 -0.04 0.89 0.71 1imlA14 GLY 20 H 0.09 -0.02 -0.56 -0.55 8.43 7.40 1imlA14 GLY 20 HA2 0.02 -0.04 0.16 -0.51 4.01 3.64 1imlA14 GLY 20 HA3 0.01 0.13 0.46 -0.51 4.01 4.10 1imlA14 LYS 21 H 0.03 0.44 -0.16 -0.55 8.42 8.17 1imlA14 LYS 21 HA -0.11 0.03 0.41 -0.75 4.32 3.90 1imlA14 LYS 21 HB2 -0.25 0.02 0.02 -0.04 1.87 1.62 1imlA14 LYS 21 HB3 -0.32 0.07 0.21 -0.04 1.79 1.71 1imlA14 LYS 21 HG2 -0.10 0.09 0.28 -0.04 1.46 1.69 1imlA14 LYS 21 HG3 -0.11 0.01 -0.12 -0.04 1.46 1.21 1imlA14 LYS 21 HD2 -0.10 -0.02 0.05 -0.04 1.69 1.58 1imlA14 LYS 21 HD3 -0.17 0.01 0.04 -0.04 1.68 1.52 1imlA14 LYS 21 HE2 -0.12 -0.01 0.07 -0.04 2.99 2.88 1imlA14 LYS 21 HE3 -0.21 0.10 0.17 -0.04 2.99 3.01 1imlA14 ASP 22 H -0.20 0.06 0.15 -0.55 8.40 7.87 1imlA14 ASP 22 HA 0.06 0.09 0.73 -0.75 4.63 4.75 1imlA14 ASP 22 HB2 -0.14 -0.08 -0.16 -0.04 2.71 2.29 1imlA14 ASP 22 HB3 -0.06 0.04 0.01 -0.04 2.70 2.64 1imlA14 TRP 23 H 0.21 0.63 0.33 -0.55 7.97 8.59 1imlA14 TRP 23 HA -0.26 0.01 0.82 -0.75 4.62 4.43 1imlA14 TRP 23 HB2 -0.11 0.09 -0.19 -0.04 3.23 2.98 1imlA14 TRP 23 HB3 -0.11 -0.12 -0.01 -0.04 3.23 2.95 1imlA14 TRP 23 HD1 -0.04 0.10 -0.13 -0.04 7.22 7.11 1imlA14 TRP 23 HE1 0.00 0.24 0.13 -0.04 10.20 10.53 1imlA14 TRP 23 HE3 -0.07 -0.14 -0.05 -0.04 7.59 7.29 1imlA14 TRP 23 HZ2 -0.02 0.01 -0.15 -0.04 7.44 7.24 1imlA14 TRP 23 HZ3 -0.05 0.03 -0.24 -0.04 7.13 6.82 1imlA14 TRP 23 HH2 -0.04 -0.02 -0.11 -0.04 7.19 6.98 1imlA14 HIS 24 H 0.02 0.01 0.14 -0.55 8.41 8.04 1imlA14 HIS 24 HA 0.08 0.53 0.68 -0.75 4.63 5.17 1imlA14 HIS 24 HB2 0.07 -0.08 0.10 -0.04 3.26 3.31 1imlA14 HIS 24 HB3 0.05 0.05 0.13 -0.04 3.20 3.38 1imlA14 HIS 24 HD2 0.07 0.11 -0.12 -0.04 6.97 6.98 1imlA14 HIS 24 HE1 0.02 -0.13 -0.16 -0.04 7.75 7.43 1imlA14 ARG 25 H 0.13 0.37 0.24 -0.55 8.46 8.65 1imlA14 ARG 25 HA -0.01 0.12 0.40 -0.75 4.34 4.09 1imlA14 ARG 25 HB2 0.05 0.03 0.05 -0.04 1.90 2.00 1imlA14 ARG 25 HB3 0.03 -0.01 0.09 -0.04 1.80 1.87 1imlA14 ARG 25 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.55 1imlA14 ARG 25 HG3 -0.01 0.05 -0.06 -0.04 1.67 1.62 1imlA14 ARG 25 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 1imlA14 ARG 25 HD3 0.03 0.11 0.02 -0.04 3.22 3.35 1imlA14 PRO 26 HA -0.01 0.10 0.27 -0.51 4.44 4.29 1imlA14 PRO 26 HB2 0.01 0.03 -0.16 -0.04 2.28 2.12 1imlA14 PRO 26 HB3 -0.00 0.05 0.04 -0.04 2.02 2.07 1imlA14 PRO 26 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 1imlA14 PRO 26 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 1imlA14 PRO 26 HD2 0.12 -0.06 0.09 -0.04 3.68 3.79 1imlA14 PRO 26 HD3 0.05 0.13 0.17 -0.04 3.65 3.97 1imlA14 CYS 27 H 0.07 0.03 -0.78 -0.55 8.50 7.28 1imlA14 CYS 27 HA 0.02 0.12 0.42 -0.75 4.58 4.39 1imlA14 CYS 27 HB2 0.18 0.01 0.10 -0.04 2.97 3.22 1imlA14 CYS 27 HB3 0.14 -0.01 -0.12 -0.04 2.97 2.93 1imlA14 LEU 28 H -0.10 0.42 -0.09 -0.55 8.37 8.05 1imlA14 LEU 28 HA -0.42 -0.01 0.54 -0.75 4.35 3.71 1imlA14 LEU 28 HB2 -0.37 0.05 0.13 -0.04 1.64 1.41 1imlA14 LEU 28 HB3 -0.36 0.11 0.27 -0.04 1.64 1.61 1imlA14 LEU 28 HG -0.84 -0.08 -0.03 -0.04 1.64 0.64 1imlA14 LEU 28 HD13 -1.11 -0.01 -0.06 -0.04 0.93 -0.29 1imlA14 LEU 28 HD23 -1.07 0.01 -0.07 -0.04 0.89 -0.28 1imlA14 LYS 29 H -0.25 0.36 0.36 -0.55 8.42 8.33 1imlA14 LYS 29 HA -0.13 0.10 0.76 -0.75 4.32 4.30 1imlA14 LYS 29 HB2 -0.13 0.08 0.01 -0.04 1.87 1.79 1imlA14 LYS 29 HB3 -0.09 -0.06 -0.28 -0.04 1.79 1.32 1imlA14 LYS 29 HG2 -0.08 -0.09 -0.30 -0.04 1.46 0.95 1imlA14 LYS 29 HG3 -0.09 -0.06 -0.86 -0.04 1.46 0.41 1imlA14 LYS 29 HD2 -0.05 -0.10 -0.11 -0.04 1.69 1.40 1imlA14 LYS 29 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.60 1imlA14 LYS 29 HE2 -0.02 0.05 0.06 -0.04 2.99 3.03 1imlA14 LYS 29 HE3 -0.05 0.07 0.08 -0.04 2.99 3.04 1imlA14 CYS 30 H -0.08 0.51 0.10 -0.55 8.50 8.48 1imlA14 CYS 30 HA -0.06 0.09 0.61 -0.75 4.58 4.47 1imlA14 CYS 30 HB2 0.03 0.24 0.20 -0.04 2.97 3.39 1imlA14 CYS 30 HB3 0.03 -0.37 0.23 -0.04 2.97 2.82 1imlA14 GLU 31 H -0.27 0.25 0.29 -0.55 8.60 8.33 1imlA14 GLU 31 HA -0.01 0.17 0.31 -0.75 4.29 4.01 1imlA14 GLU 31 HB2 -0.43 0.14 0.15 -0.04 2.09 1.90 1imlA14 GLU 31 HB3 0.22 -0.02 0.16 -0.04 1.99 2.30 1imlA14 GLU 31 HG2 0.07 0.01 0.06 -0.04 2.34 2.43 1imlA14 GLU 31 HG3 0.05 -0.01 0.09 -0.04 2.34 2.44 1imlA14 LYS 32 H 0.17 -0.21 -0.60 -0.55 8.42 7.22 1imlA14 LYS 32 HA 0.15 0.31 0.75 -0.75 4.32 4.77 1imlA14 LYS 32 HB2 0.32 -0.08 -0.09 -0.04 1.87 1.98 1imlA14 LYS 32 HB3 0.15 -0.08 0.05 -0.04 1.79 1.87 1imlA14 LYS 32 HG2 0.12 0.12 0.01 -0.04 1.46 1.67 1imlA14 LYS 32 HG3 0.12 0.01 -0.06 -0.04 1.46 1.49 1imlA14 LYS 32 HD2 0.04 0.08 -0.01 -0.04 1.69 1.77 1imlA14 LYS 32 HD3 0.08 -0.13 -0.05 -0.04 1.68 1.54 1imlA14 LYS 32 HE2 0.04 0.02 -0.03 -0.04 2.99 2.97 1imlA14 LYS 32 HE3 0.06 -0.01 -0.19 -0.04 2.99 2.81 1imlA14 CYS 33 H 0.09 -0.15 0.10 -0.55 8.50 7.99 1imlA14 CYS 33 HA 0.04 0.32 0.77 -0.75 4.58 4.96 1imlA14 CYS 33 HB2 0.04 0.09 0.08 -0.04 2.97 3.13 1imlA14 CYS 33 HB3 0.05 0.00 -0.11 -0.04 2.97 2.88 1imlA14 GLY 34 H 0.04 -0.04 0.10 -0.55 8.43 7.97 1imlA14 GLY 34 HA2 -0.01 0.25 0.32 -0.51 4.01 4.06 1imlA14 GLY 34 HA3 0.01 0.09 0.56 -0.51 4.01 4.16 1imlA14 LYS 35 H 0.01 -0.11 -0.02 -0.55 8.42 7.74 1imlA14 LYS 35 HA -0.01 0.18 0.82 -0.75 4.32 4.56 1imlA14 LYS 35 HB2 0.01 0.01 -0.03 -0.04 1.87 1.82 1imlA14 LYS 35 HB3 0.01 -0.15 0.05 -0.04 1.79 1.66 1imlA14 LYS 35 HG2 -0.01 0.39 -0.18 -0.04 1.46 1.62 1imlA14 LYS 35 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 1imlA14 LYS 35 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 1imlA14 LYS 35 HD3 0.02 -0.11 -0.05 -0.04 1.68 1.49 1imlA14 LYS 35 HE2 -0.00 0.10 0.02 -0.04 2.99 3.06 1imlA14 LYS 35 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1imlA14 THR 36 H -0.03 0.16 0.11 -0.55 8.28 7.98 1imlA14 THR 36 HA -0.08 0.18 0.55 -0.75 4.39 4.29 1imlA14 THR 36 HB -0.03 -0.07 0.10 -0.04 4.32 4.28 1imlA14 THR 36 HG23 -0.05 0.02 -0.08 -0.04 1.22 1.07 1imlA14 LEU 37 H -0.15 0.73 0.31 -0.55 8.37 8.71 1imlA14 LEU 37 HA -0.08 -0.02 0.71 -0.75 4.35 4.21 1imlA14 LEU 37 HB2 -0.44 0.06 0.07 -0.04 1.64 1.30 1imlA14 LEU 37 HB3 -0.29 -0.02 -0.10 -0.04 1.64 1.20 1imlA14 LEU 37 HG -0.14 0.16 -0.13 -0.04 1.64 1.48 1imlA14 LEU 37 HD13 -0.23 -0.07 -0.43 -0.04 0.93 0.16 1imlA14 LEU 37 HD23 0.00 -0.03 -0.21 -0.04 0.89 0.61 1imlA14 THR 38 H -0.04 0.05 0.13 -0.55 8.28 7.87 1imlA14 THR 38 HA -0.06 0.22 0.53 -0.75 4.39 4.33 1imlA14 THR 38 HB -0.02 0.09 0.09 -0.04 4.32 4.44 1imlA14 THR 38 HG23 0.01 -0.00 0.08 -0.04 1.22 1.27 1imlA14 SER 39 H 0.00 0.11 0.18 -0.55 8.46 8.20 1imlA14 SER 39 HA 0.05 0.16 0.64 -0.75 4.49 4.59 1imlA14 SER 39 HB2 0.03 0.04 0.19 -0.04 3.95 4.17 1imlA14 SER 39 HB3 0.01 0.01 0.19 -0.04 3.93 4.10 1imlA14 GLY 40 H 0.03 -0.15 -0.40 -0.55 8.43 7.36 1imlA14 GLY 40 HA2 0.03 0.10 0.26 -0.51 4.01 3.89 1imlA14 GLY 40 HA3 0.04 -0.03 0.29 -0.51 4.01 3.80 1imlA14 GLY 41 H 0.03 0.10 0.11 -0.55 8.43 8.12 1imlA14 GLY 41 HA2 -0.04 0.23 0.38 -0.51 4.01 4.07 1imlA14 GLY 41 HA3 0.01 -0.02 0.40 -0.51 4.01 3.89 1imlA14 HIS 42 H -0.00 0.60 -0.02 -0.55 8.41 8.44 1imlA14 HIS 42 HA -0.03 -0.23 0.77 -0.75 4.63 4.39 1imlA14 HIS 42 HB2 -0.13 -0.05 0.00 -0.04 3.26 3.04 1imlA14 HIS 42 HB3 -0.08 -0.06 -0.14 -0.04 3.20 2.88 1imlA14 HIS 42 HD2 -0.37 0.15 0.04 -0.04 6.97 6.74 1imlA14 HIS 42 HE1 -0.13 0.04 -0.03 -0.04 7.75 7.59 1imlA14 ALA 43 H -0.03 0.42 0.26 -0.55 8.40 8.50 1imlA14 ALA 43 HA -0.29 0.12 0.62 -0.75 4.34 4.03 1imlA14 ALA 43 HB3 -0.32 -0.01 -0.17 -0.04 1.41 0.88 1imlA14 GLU 44 H -0.25 0.28 0.17 -0.55 8.60 8.25 1imlA14 GLU 44 HA -0.09 0.06 0.43 -0.75 4.29 3.94 1imlA14 GLU 44 HB2 -0.06 -0.02 -0.37 -0.04 2.09 1.60 1imlA14 GLU 44 HB3 -0.27 0.14 0.09 -0.04 1.99 1.91 1imlA14 GLU 44 HG2 0.17 0.02 -0.25 -0.04 2.34 2.24 1imlA14 GLU 44 HG3 0.04 -0.10 -0.17 -0.04 2.34 2.07 1imlA14 HIS 45 H -0.15 0.66 0.11 -0.55 8.41 8.48 1imlA14 HIS 45 HA -0.06 0.17 0.86 -0.75 4.63 4.85 1imlA14 HIS 45 HB2 0.02 -0.11 0.15 -0.04 3.26 3.27 1imlA14 HIS 45 HB3 -0.15 -0.00 0.05 -0.04 3.20 3.06 1imlA14 HIS 45 HD2 0.09 -0.05 -0.05 -0.04 6.97 6.90 1imlA14 HIS 45 HE1 0.12 0.13 -0.25 -0.04 7.75 7.70 1imlA14 GLU 46 H 0.21 0.13 0.06 -0.55 8.60 8.45 1imlA14 GLU 46 HA 0.14 0.02 0.22 -0.75 4.29 3.92 1imlA14 GLU 46 HB2 0.08 -0.02 0.21 -0.04 2.09 2.32 1imlA14 GLU 46 HB3 0.10 0.08 0.17 -0.04 1.99 2.29 1imlA14 GLU 46 HG2 0.04 0.03 0.05 -0.04 2.34 2.42 1imlA14 GLU 46 HG3 0.07 -0.00 0.04 -0.04 2.34 2.40 1imlA14 GLY 47 H 0.19 0.13 0.30 -0.55 8.43 8.49 1imlA14 GLY 47 HA2 0.19 0.06 0.28 -0.51 4.01 4.03 1imlA14 GLY 47 HA3 0.13 0.08 0.36 -0.51 4.01 4.08 1imlA14 LYS 48 H -0.01 0.31 -0.08 -0.55 8.42 8.09 1imlA14 LYS 48 HA -0.21 0.10 0.44 -0.75 4.32 3.90 1imlA14 LYS 48 HB2 -0.18 0.18 -0.42 -0.04 1.87 1.40 1imlA14 LYS 48 HB3 -0.98 -0.17 -0.03 -0.04 1.79 0.57 1imlA14 LYS 48 HG2 -0.56 0.04 0.00 -0.04 1.46 0.90 1imlA14 LYS 48 HG3 -0.16 0.08 0.17 -0.04 1.46 1.51 1imlA14 LYS 48 HD2 0.09 -0.09 -0.02 -0.04 1.69 1.62 1imlA14 LYS 48 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.61 1imlA14 LYS 48 HE2 0.45 -0.03 -0.06 -0.04 2.99 3.31 1imlA14 LYS 48 HE3 0.22 -0.05 -0.00 -0.04 2.99 3.11 1imlA14 PRO 49 HA -0.22 0.06 0.84 -0.51 4.44 4.61 1imlA14 PRO 49 HB2 -0.34 -0.10 -0.08 -0.04 2.28 1.72 1imlA14 PRO 49 HB3 -0.57 0.13 0.18 -0.04 2.02 1.72 1imlA14 PRO 49 HG2 -0.37 -0.16 0.27 -0.04 2.03 1.73 1imlA14 PRO 49 HG3 -0.77 0.01 0.06 -0.04 2.03 1.29 1imlA14 PRO 49 HD2 -0.26 0.19 0.24 -0.04 3.68 3.82 1imlA14 PRO 49 HD3 -0.17 0.07 0.11 -0.04 3.65 3.62 1imlA14 TYR 50 H 0.01 0.38 -0.10 -0.55 8.29 8.04 1imlA14 TYR 50 HA -0.07 0.06 0.47 -0.75 4.56 4.27 1imlA14 TYR 50 HB2 -0.04 0.10 -0.30 -0.04 3.06 2.78 1imlA14 TYR 50 HB3 0.03 -0.21 0.06 -0.04 2.98 2.82 1imlA14 TYR 50 HD2 -0.10 -0.17 -0.17 -0.04 7.15 6.67 1imlA14 TYR 50 HE2 -0.25 0.09 -0.07 -0.04 6.85 6.58 1imlA14 CYS 51 H 0.16 0.04 0.09 -0.55 8.50 8.23 1imlA14 CYS 51 HA 0.09 0.09 0.21 -0.75 4.58 4.22 1imlA14 CYS 51 HB2 0.12 -0.21 -0.04 -0.04 2.97 2.80 1imlA14 CYS 51 HB3 0.11 0.24 -0.20 -0.04 2.97 3.09 1imlA14 ASN 52 H 0.06 0.43 0.39 -0.55 8.53 8.86 1imlA14 ASN 52 HA 0.05 0.04 0.25 -0.75 4.76 4.35 1imlA14 ASN 52 HB2 -0.01 0.19 -0.14 -0.04 2.88 2.88 1imlA14 ASN 52 HB3 0.14 -0.02 0.13 -0.04 2.79 3.00 1imlA14 ASN 52 HD21 0.04 -0.02 -0.01 -0.04 7.03 7.00 1imlA14 ASN 52 HD22 0.10 -0.03 0.01 -0.04 7.74 7.77 1imlA14 HIS 53 H 0.18 0.26 0.03 -0.55 8.41 8.33 1imlA14 HIS 53 HA 0.11 -0.06 0.48 -0.75 4.63 4.40 1imlA14 HIS 53 HB2 0.05 0.00 -0.15 -0.04 3.26 3.12 1imlA14 HIS 53 HB3 0.05 0.04 -0.11 -0.04 3.20 3.14 1imlA14 HIS 53 HD2 0.04 0.00 -0.01 -0.04 6.97 6.96 1imlA14 HIS 53 HE1 0.09 0.01 -0.03 -0.04 7.75 7.78 1imlA14 PRO 54 HA 0.21 0.15 0.31 -0.51 4.44 4.60 1imlA14 PRO 54 HB2 0.07 0.08 -0.18 -0.04 2.28 2.20 1imlA14 PRO 54 HB3 0.12 0.09 0.03 -0.04 2.02 2.21 1imlA14 PRO 54 HG2 0.06 0.06 -0.05 -0.04 2.03 2.06 1imlA14 PRO 54 HG3 0.07 0.08 0.05 -0.04 2.03 2.19 1imlA14 PRO 54 HD2 0.09 -0.07 -0.07 -0.04 3.68 3.58 1imlA14 PRO 54 HD3 0.08 0.19 0.45 -0.04 3.65 4.33 1imlA14 CYS 55 H 0.10 0.19 -0.27 -0.55 8.50 7.97 1imlA14 CYS 55 HA 0.07 0.14 0.15 -0.75 4.58 4.18 1imlA14 CYS 55 HB2 0.14 -0.04 0.08 -0.04 2.97 3.11 1imlA14 CYS 55 HB3 0.13 0.05 0.01 -0.04 2.97 3.12 1imlA14 TYR 56 H 0.16 0.32 -0.23 -0.55 8.29 7.99 1imlA14 TYR 56 HA 0.16 -0.01 0.38 -0.75 4.56 4.34 1imlA14 TYR 56 HB2 -0.11 0.04 -0.05 -0.04 3.06 2.90 1imlA14 TYR 56 HB3 -0.08 0.23 0.07 -0.04 2.98 3.15 1imlA14 TYR 56 HD2 -0.46 0.04 -0.07 -0.04 7.15 6.63 1imlA14 TYR 56 HE2 -0.43 0.02 -0.08 -0.04 6.85 6.32 1imlA14 SER 57 H -0.13 0.10 -0.26 -0.55 8.46 7.62 1imlA14 SER 57 HA -0.28 0.04 0.18 -0.75 4.49 3.69 1imlA14 SER 57 HB2 -1.08 0.04 0.10 -0.04 3.95 2.96 1imlA14 SER 57 HB3 -0.66 -0.10 0.06 -0.04 3.93 3.19 1imlA14 ALA 58 H -0.05 0.15 -0.80 -0.55 8.40 7.15 1imlA14 ALA 58 HA -0.04 0.06 0.55 -0.75 4.34 4.15 1imlA14 ALA 58 HB3 -0.01 -0.03 -0.06 -0.04 1.41 1.27 1imlA14 MET 59 H -0.06 0.25 0.13 -0.55 8.47 8.24 1imlA14 MET 59 HA -0.18 0.14 0.90 -0.75 4.52 4.63 1imlA14 MET 59 HB2 -0.13 -0.01 0.17 -0.04 2.15 2.15 1imlA14 MET 59 HB3 -0.51 -0.03 0.06 -0.04 2.03 1.51 1imlA14 MET 59 HG2 -0.12 0.04 0.08 -0.04 2.63 2.58 1imlA14 MET 59 HG3 -0.13 -0.05 0.04 -0.04 2.56 2.38 1imlA14 MET 59 HE3 -0.28 -0.01 -0.01 -0.04 2.10 1.75 1imlA14 PHE 60 H -0.05 0.14 0.22 -0.55 8.34 8.10 1imlA14 PHE 60 HA -0.23 0.10 0.65 -0.75 4.62 4.39 1imlA14 PHE 60 HB2 -1.14 0.10 0.13 -0.04 3.15 2.20 1imlA14 PHE 60 HB3 -0.55 -0.14 0.15 -0.04 3.06 2.48 1imlA14 PHE 60 HD2 -0.09 0.03 0.07 -0.04 7.28 7.25 1imlA14 PHE 60 HE2 -0.23 -0.03 -0.07 -0.04 7.38 7.02 1imlA14 PHE 60 HZ -0.08 0.01 -0.06 -0.04 7.32 7.15 1imlA14 GLY 61 H -0.34 0.07 -0.00 -0.55 8.43 7.61 1imlA14 GLY 61 HA2 -0.22 -0.01 0.18 -0.51 4.01 3.44 1imlA14 GLY 61 HA3 -0.12 0.13 0.47 -0.51 4.01 3.98 1imlA14 PRO 62 HA -0.05 0.02 0.53 -0.51 4.44 4.43 1imlA14 PRO 62 HB2 -0.02 -0.00 0.11 -0.04 2.28 2.33 1imlA14 PRO 62 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 1imlA14 PRO 62 HG2 -0.02 0.03 0.08 -0.04 2.03 2.07 1imlA14 PRO 62 HG3 -0.04 0.06 0.06 -0.04 2.03 2.07 1imlA14 PRO 62 HD2 -0.07 -0.04 0.13 -0.04 3.68 3.66 1imlA14 PRO 62 HD3 -0.08 0.22 -0.01 -0.04 3.65 3.75 1imlA14 LYS 63 H -0.10 0.23 0.22 -0.55 8.42 8.21 1imlA14 LYS 63 HA -0.20 0.01 0.63 -0.75 4.32 4.00 1imlA14 LYS 63 HB2 -0.52 0.13 -0.36 -0.04 1.87 1.08 1imlA14 LYS 63 HB3 -1.85 0.04 0.01 -0.04 1.79 -0.05 1imlA14 LYS 63 HG2 -0.96 0.04 -0.02 -0.04 1.46 0.47 1imlA14 LYS 63 HG3 -0.81 -0.25 -0.07 -0.04 1.46 0.28 1imlA14 LYS 63 HD2 -0.09 0.18 0.15 -0.04 1.69 1.90 1imlA14 LYS 63 HD3 -0.15 0.03 0.04 -0.04 1.68 1.55 1imlA14 LYS 63 HE2 -0.15 -0.35 0.15 -0.04 2.99 2.60 1imlA14 LYS 63 HE3 -0.07 0.07 0.09 -0.04 2.99 3.04 1imlA14 GLY 64 H -0.10 0.15 0.12 -0.55 8.43 8.06 1imlA14 GLY 64 HA2 0.03 0.08 0.49 -0.51 4.01 4.10 1imlA14 GLY 64 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 1imlA14 PHE 65 H -0.12 -0.02 -0.18 -0.55 8.34 7.46 1imlA14 PHE 65 HA 0.04 -0.01 0.31 -0.75 4.62 4.20 1imlA14 PHE 65 HB2 0.04 0.25 -0.20 -0.04 3.15 3.20 1imlA14 PHE 65 HB3 0.04 -0.04 0.01 -0.04 3.06 3.03 1imlA14 PHE 65 HD2 0.05 0.04 -0.03 -0.04 7.28 7.30 1imlA14 PHE 65 HE2 0.10 0.00 0.00 -0.04 7.38 7.44 1imlA14 PHE 65 HZ 0.12 0.01 -0.02 -0.04 7.32 7.39 1imlA14 GLY 66 H 0.22 0.46 0.44 -0.55 8.43 9.00 1imlA14 GLY 66 HA2 0.09 0.16 0.77 -0.51 4.01 4.52 1imlA14 GLY 66 HA3 0.09 0.01 0.33 -0.51 4.01 3.93 1imlA14 ARG 67 H 0.05 0.17 0.02 -0.55 8.46 8.15 1imlA14 ARG 67 HA 0.04 0.16 0.88 -0.75 4.34 4.66 1imlA14 ARG 67 HB2 0.03 0.01 -0.11 -0.04 1.90 1.80 1imlA14 ARG 67 HB3 0.03 -0.01 0.22 -0.04 1.80 2.00 1imlA14 ARG 67 HG2 0.01 -0.00 0.02 -0.04 1.67 1.66 1imlA14 ARG 67 HG3 0.02 0.02 -0.01 -0.04 1.67 1.65 1imlA14 ARG 67 HD2 0.02 -0.01 0.02 -0.04 3.22 3.20 1imlA14 ARG 67 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1imlA14 GLY 68 H 0.04 0.21 -0.04 -0.55 8.43 8.10 1imlA14 GLY 68 HA2 0.04 -0.01 0.41 -0.51 4.01 3.94 1imlA14 GLY 68 HA3 0.05 0.13 0.49 -0.51 4.01 4.16 1imlA14 GLY 69 H 0.04 0.26 0.19 -0.55 8.43 8.37 1imlA14 GLY 69 HA2 0.04 0.13 0.80 -0.51 4.01 4.48 1imlA14 GLY 69 HA3 0.03 0.01 0.13 -0.51 4.01 3.67 1imlA14 ALA 70 H 0.03 0.09 0.15 -0.55 8.40 8.13 1imlA14 ALA 70 HA 0.03 0.04 0.38 -0.75 4.34 4.03 1imlA14 ALA 70 HB3 0.03 0.04 -0.03 -0.04 1.41 1.40 1imlA14 GLU 71 H 0.03 0.15 0.17 -0.55 8.60 8.40 1imlA14 GLU 71 HA 0.05 0.16 0.93 -0.75 4.29 4.68 1imlA14 GLU 71 HB2 0.03 -0.04 0.01 -0.04 2.09 2.05 1imlA14 GLU 71 HB3 0.03 -0.02 0.20 -0.04 1.99 2.16 1imlA14 GLU 71 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.30 1imlA14 GLU 71 HG3 0.05 0.04 -0.08 -0.04 2.34 2.32 1imlA14 SER 72 H 0.06 0.30 0.16 -0.55 8.46 8.44 1imlA14 SER 72 HA 0.05 0.08 0.36 -0.75 4.49 4.23 1imlA14 SER 72 HB2 0.06 -0.04 -0.00 -0.04 3.95 3.93 1imlA14 SER 72 HB3 0.04 0.17 0.20 -0.04 3.93 4.30 1imlA14 HIS 73 H 0.08 0.18 0.04 -0.55 8.41 8.16 1imlA14 HIS 73 HA -0.02 0.04 0.37 -0.75 4.63 4.27 1imlA14 HIS 73 HB2 -0.01 -0.04 -0.16 -0.04 3.26 3.01 1imlA14 HIS 73 HB3 -0.01 0.10 0.26 -0.04 3.20 3.50 1imlA14 HIS 73 HD2 -0.03 0.00 -0.04 -0.04 6.97 6.86 1imlA14 HIS 73 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.67 1imlA14 THR 74 H 0.05 0.67 0.24 -0.55 8.28 8.69 1imlA14 THR 74 HA -0.33 0.06 0.37 -0.75 4.39 3.74 1imlA14 THR 74 HB -0.08 -0.00 0.04 -0.04 4.32 4.23 1imlA14 THR 74 HG23 0.01 0.01 0.07 -0.04 1.22 1.27 1imlA14 PHE 75 H 0.11 0.12 0.01 -0.55 8.34 8.02 1imlA14 PHE 75 HA -0.03 0.17 0.82 -0.75 4.62 4.83 1imlA14 PHE 75 HB2 -0.01 -0.01 0.09 -0.04 3.15 3.17 1imlA14 PHE 75 HB3 -0.01 -0.00 -0.12 -0.04 3.06 2.89 1imlA14 PHE 75 HD2 -0.01 -0.02 -0.01 -0.04 7.28 7.19 1imlA14 PHE 75 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.31 1imlA14 PHE 75 HZ -0.01 0.00 -0.02 -0.04 7.32 7.25 1imlA14 LYS 76 H 0.09 0.24 0.00 -0.55 8.42 8.20 1imlA14 LYS 76 HA 0.07 0.11 0.19 -0.75 4.32 3.95 1imlA14 LYS 76 HB2 0.04 0.03 -0.51 -0.04 1.87 1.39 1imlA14 LYS 76 HB3 0.02 0.01 -0.08 -0.04 1.79 1.71 1imlA14 LYS 76 HG2 0.04 -0.00 0.05 -0.04 1.46 1.50 1imlA14 LYS 76 HG3 0.04 0.02 -0.02 -0.04 1.46 1.45 1imlA14 LYS 76 HD2 0.02 0.00 -0.02 -0.04 1.69 1.66 1imlA14 LYS 76 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1imlA14 LYS 76 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1imlA14 LYS 76 HE3 0.02 0.00 0.00 -0.04 2.99 2.97