============================================================================= 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 19.978 7.905 -4.707 -99.200 -91.000 PHE 12 1.000 16.608 11.659 1.299 -99.200 -91.000 TRP 23 1.040 6.056 3.126 0.737 -99.200 -91.000 TRP6 23 1.020 4.901 1.080 0.585 -99.200 -91.000 HIS 24 0.900 12.359 1.156 -4.406 -99.200 -91.000 HIS 42 0.900 0.206 6.042 -0.651 -99.200 -91.000 HIS 45 0.900 -3.728 -5.902 4.849 -99.200 -91.000 TYR 50 0.840 -3.709 -3.082 -3.155 -99.200 -91.000 HIS 53 0.900 -12.096 5.269 0.605 -99.200 -91.000 TYR 56 0.840 -7.117 0.841 3.341 -99.200 -91.000 PHE 60 1.000 -6.948 -5.765 3.704 -99.200 -91.000 PHE 65 1.000 -8.507 -13.311 1.049 -99.200 -91.000 HIS 73 0.900 -13.590 -13.464 23.005 -99.200 -91.000 PHE 75 1.000 -8.871 -22.537 21.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA22 PRO 1 HA -0.07 -0.05 0.28 -0.51 4.44 4.08 1imlA22 PRO 1 HB2 -0.00 0.01 0.18 -0.04 2.28 2.42 1imlA22 PRO 1 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.01 1imlA22 PRO 1 HG2 -0.01 -0.00 0.05 -0.04 2.03 2.04 1imlA22 PRO 1 HG3 -0.01 0.00 0.05 -0.04 2.03 2.03 1imlA22 PRO 1 HD2 -0.02 -0.02 0.01 -0.04 3.68 3.61 1imlA22 PRO 1 HD3 -0.03 0.01 0.03 -0.04 3.65 3.62 1imlA22 LYS 2 H -0.12 0.16 0.17 -0.55 8.42 8.08 1imlA22 LYS 2 HA -0.07 0.08 1.10 -0.75 4.32 4.68 1imlA22 LYS 2 HB2 -0.08 -0.04 0.06 -0.04 1.87 1.77 1imlA22 LYS 2 HB3 -0.07 0.06 -0.03 -0.04 1.79 1.71 1imlA22 LYS 2 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.35 1imlA22 LYS 2 HG3 -0.03 -0.02 -0.10 -0.04 1.46 1.26 1imlA22 LYS 2 HD2 -0.01 0.05 -0.23 -0.04 1.69 1.46 1imlA22 LYS 2 HD3 0.01 -0.13 -0.52 -0.04 1.68 1.00 1imlA22 LYS 2 HE2 -0.02 0.01 -0.10 -0.04 2.99 2.84 1imlA22 LYS 2 HE3 -0.00 0.02 -0.13 -0.04 2.99 2.84 1imlA22 CYS 3 H -0.08 0.66 0.31 -0.55 8.50 8.84 1imlA22 CYS 3 HA -0.33 0.34 0.37 -0.75 4.58 4.21 1imlA22 CYS 3 HB2 -0.24 0.09 0.06 -0.04 2.97 2.84 1imlA22 CYS 3 HB3 0.07 -0.30 0.29 -0.04 2.97 2.99 1imlA22 PRO 4 HA -0.23 0.09 0.39 -0.51 4.44 4.18 1imlA22 PRO 4 HB2 -0.59 0.13 -0.01 -0.04 2.28 1.78 1imlA22 PRO 4 HB3 -0.48 -0.01 0.10 -0.04 2.02 1.59 1imlA22 PRO 4 HG2 -4.53 -0.01 -0.07 -0.04 2.03 -2.62 1imlA22 PRO 4 HG3 -1.21 0.05 0.05 -0.04 2.03 0.88 1imlA22 PRO 4 HD2 -1.01 -0.11 0.16 -0.04 3.68 2.67 1imlA22 PRO 4 HD3 -0.91 0.59 0.42 -0.04 3.65 3.71 1imlA22 LYS 5 H 0.07 -0.17 -0.56 -0.55 8.42 7.20 1imlA22 LYS 5 HA 0.22 0.31 0.84 -0.75 4.32 4.95 1imlA22 LYS 5 HB2 0.49 -0.08 0.08 -0.04 1.87 2.32 1imlA22 LYS 5 HB3 0.21 -0.14 0.08 -0.04 1.79 1.90 1imlA22 LYS 5 HG2 0.12 0.10 0.09 -0.04 1.46 1.72 1imlA22 LYS 5 HG3 0.12 -0.03 -0.03 -0.04 1.46 1.47 1imlA22 LYS 5 HD2 0.04 0.04 -0.05 -0.04 1.69 1.68 1imlA22 LYS 5 HD3 0.09 -0.10 -0.06 -0.04 1.68 1.57 1imlA22 LYS 5 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1imlA22 LYS 5 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.92 1imlA22 CYS 6 H 0.17 -0.05 0.06 -0.55 8.50 8.14 1imlA22 CYS 6 HA 0.07 0.23 0.49 -0.75 4.58 4.62 1imlA22 CYS 6 HB2 0.06 0.06 0.02 -0.04 2.97 3.08 1imlA22 CYS 6 HB3 0.10 0.01 0.00 -0.04 2.97 3.05 1imlA22 ASP 7 H 0.06 0.17 -0.05 -0.55 8.40 8.02 1imlA22 ASP 7 HA 0.01 0.13 0.31 -0.75 4.63 4.32 1imlA22 ASP 7 HB2 0.01 0.04 -0.30 -0.04 2.71 2.42 1imlA22 ASP 7 HB3 0.02 0.09 0.33 -0.04 2.70 3.10 1imlA22 LYS 8 H 0.13 -0.01 0.19 -0.55 8.42 8.18 1imlA22 LYS 8 HA 0.06 0.26 0.65 -0.75 4.32 4.54 1imlA22 LYS 8 HB2 0.14 -0.06 -0.03 -0.04 1.87 1.87 1imlA22 LYS 8 HB3 0.16 0.06 0.16 -0.04 1.79 2.12 1imlA22 LYS 8 HG2 0.02 -0.02 0.09 -0.04 1.46 1.51 1imlA22 LYS 8 HG3 0.03 0.15 0.13 -0.04 1.46 1.73 1imlA22 LYS 8 HD2 -0.04 -0.07 -0.07 -0.04 1.69 1.47 1imlA22 LYS 8 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 1imlA22 LYS 8 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1imlA22 LYS 8 HE3 0.01 0.07 -0.02 -0.04 2.99 3.01 1imlA22 GLU 9 H 0.11 0.21 0.17 -0.55 8.60 8.55 1imlA22 GLU 9 HA 0.04 0.19 1.00 -0.75 4.29 4.77 1imlA22 GLU 9 HB2 0.08 -0.00 -0.14 -0.04 2.09 1.98 1imlA22 GLU 9 HB3 0.03 0.11 0.02 -0.04 1.99 2.12 1imlA22 GLU 9 HG2 0.03 0.02 -0.12 -0.04 2.34 2.23 1imlA22 GLU 9 HG3 0.05 -0.03 0.04 -0.04 2.34 2.36 1imlA22 VAL 10 H 0.04 0.68 0.19 -0.55 8.24 8.60 1imlA22 VAL 10 HA 0.38 0.02 -0.02 -0.75 4.13 3.76 1imlA22 VAL 10 HB -0.07 0.13 -0.10 -0.04 2.12 2.05 1imlA22 VAL 10 HG13 0.02 0.02 -0.28 -0.04 0.97 0.69 1imlA22 VAL 10 HG23 -0.70 -0.05 -0.43 -0.04 0.95 -0.27 1imlA22 TYR 11 H 0.35 0.12 0.12 -0.55 8.29 8.32 1imlA22 TYR 11 HA 0.12 0.12 0.70 -0.75 4.56 4.75 1imlA22 TYR 11 HB2 0.08 0.08 0.09 -0.04 3.06 3.27 1imlA22 TYR 11 HB3 0.09 -0.03 -0.00 -0.04 2.98 3.00 1imlA22 TYR 11 HD2 0.08 -0.03 -0.18 -0.04 7.15 6.97 1imlA22 TYR 11 HE2 0.06 0.00 0.03 -0.04 6.85 6.90 1imlA22 PHE 12 H -0.51 0.16 0.08 -0.55 8.34 7.52 1imlA22 PHE 12 HA -0.04 0.14 -0.07 -0.75 4.62 3.89 1imlA22 PHE 12 HB2 -0.32 0.02 0.18 -0.04 3.15 3.00 1imlA22 PHE 12 HB3 -0.06 -0.06 0.20 -0.04 3.06 3.10 1imlA22 PHE 12 HD2 -0.05 0.01 -0.00 -0.04 7.28 7.19 1imlA22 PHE 12 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.31 1imlA22 PHE 12 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 1imlA22 ALA 13 H 0.41 0.11 0.08 -0.55 8.40 8.44 1imlA22 ALA 13 HA 0.03 0.10 -0.19 -0.75 4.34 3.53 1imlA22 ALA 13 HB3 0.18 0.01 0.12 -0.04 1.41 1.68 1imlA22 GLU 14 H 0.26 0.21 -0.64 -0.55 8.60 7.88 1imlA22 GLU 14 HA 0.07 0.15 0.84 -0.75 4.29 4.61 1imlA22 GLU 14 HB2 0.22 -0.01 0.05 -0.04 2.09 2.31 1imlA22 GLU 14 HB3 0.11 -0.09 0.21 -0.04 1.99 2.18 1imlA22 GLU 14 HG2 0.14 -0.11 -0.22 -0.04 2.34 2.11 1imlA22 GLU 14 HG3 0.16 -0.05 -0.07 -0.04 2.34 2.34 1imlA22 ARG 15 H 0.02 0.39 0.01 -0.55 8.46 8.33 1imlA22 ARG 15 HA 0.06 0.29 0.80 -0.75 4.34 4.74 1imlA22 ARG 15 HB2 -0.02 -0.11 -0.07 -0.04 1.90 1.66 1imlA22 ARG 15 HB3 -0.02 0.06 -0.00 -0.04 1.80 1.80 1imlA22 ARG 15 HG2 -0.50 -0.11 -0.03 -0.04 1.67 0.99 1imlA22 ARG 15 HG3 -0.18 -0.04 -0.01 -0.04 1.67 1.40 1imlA22 ARG 15 HD2 -0.06 -0.03 -0.73 -0.04 3.22 2.36 1imlA22 ARG 15 HD3 -0.13 -0.04 -0.22 -0.04 3.22 2.78 1imlA22 VAL 16 H 0.10 0.33 0.24 -0.55 8.24 8.35 1imlA22 VAL 16 HA 0.01 0.10 0.40 -0.75 4.13 3.88 1imlA22 VAL 16 HB -0.06 0.03 0.07 -0.04 2.12 2.11 1imlA22 VAL 16 HG13 -0.04 0.03 -0.28 -0.04 0.97 0.64 1imlA22 VAL 16 HG23 -0.11 0.00 -0.28 -0.04 0.95 0.52 1imlA22 THR 17 H 0.07 0.21 0.12 -0.55 8.28 8.14 1imlA22 THR 17 HA 0.25 0.23 0.93 -0.75 4.39 5.04 1imlA22 THR 17 HB 0.06 0.02 0.04 -0.04 4.32 4.40 1imlA22 THR 17 HG23 0.06 0.00 -0.12 -0.04 1.22 1.12 1imlA22 SER 18 H 0.31 0.52 0.08 -0.55 8.46 8.83 1imlA22 SER 18 HA 0.17 -0.02 0.39 -0.75 4.49 4.28 1imlA22 SER 18 HB2 0.28 0.26 -0.10 -0.04 3.95 4.35 1imlA22 SER 18 HB3 0.53 0.02 -0.15 -0.04 3.93 4.28 1imlA22 LEU 19 H 0.10 0.18 0.12 -0.55 8.37 8.22 1imlA22 LEU 19 HA 0.05 0.05 0.28 -0.75 4.35 3.98 1imlA22 LEU 19 HB2 0.26 0.18 -0.45 -0.04 1.64 1.58 1imlA22 LEU 19 HB3 0.06 0.03 0.13 -0.04 1.64 1.82 1imlA22 LEU 19 HG 0.11 0.04 -0.07 -0.04 1.64 1.67 1imlA22 LEU 19 HD13 0.00 0.02 0.04 -0.04 0.93 0.96 1imlA22 LEU 19 HD23 0.14 -0.01 -0.18 -0.04 0.89 0.80 1imlA22 GLY 20 H 0.06 0.02 -0.26 -0.55 8.43 7.70 1imlA22 GLY 20 HA2 0.01 -0.03 0.20 -0.51 4.01 3.69 1imlA22 GLY 20 HA3 -0.00 0.08 0.35 -0.51 4.01 3.92 1imlA22 LYS 21 H -0.00 0.37 -0.41 -0.55 8.42 7.82 1imlA22 LYS 21 HA -0.11 0.04 0.54 -0.75 4.32 4.03 1imlA22 LYS 21 HB2 -0.37 0.11 0.19 -0.04 1.87 1.76 1imlA22 LYS 21 HB3 -0.18 0.03 0.11 -0.04 1.79 1.70 1imlA22 LYS 21 HG2 -0.17 0.06 -0.14 -0.04 1.46 1.17 1imlA22 LYS 21 HG3 -0.56 -0.00 -0.02 -0.04 1.46 0.84 1imlA22 LYS 21 HD2 -0.25 -0.04 -0.02 -0.04 1.69 1.34 1imlA22 LYS 21 HD3 -0.18 -0.03 -0.02 -0.04 1.68 1.41 1imlA22 LYS 21 HE2 -0.08 0.09 -0.02 -0.04 2.99 2.93 1imlA22 LYS 21 HE3 -0.08 -0.05 0.03 -0.04 2.99 2.85 1imlA22 ASP 22 H -0.19 0.06 0.12 -0.55 8.40 7.84 1imlA22 ASP 22 HA 0.06 0.22 0.92 -0.75 4.63 5.08 1imlA22 ASP 22 HB2 -0.07 -0.03 -0.14 -0.04 2.71 2.42 1imlA22 ASP 22 HB3 0.02 0.03 0.08 -0.04 2.70 2.78 1imlA22 TRP 23 H 0.24 0.60 0.35 -0.55 7.97 8.61 1imlA22 TRP 23 HA -0.24 0.05 0.81 -0.75 4.62 4.48 1imlA22 TRP 23 HB2 -0.10 0.02 -0.27 -0.04 3.23 2.84 1imlA22 TRP 23 HB3 -0.11 -0.09 -0.06 -0.04 3.23 2.93 1imlA22 TRP 23 HD1 -0.04 0.11 -0.42 -0.04 7.22 6.83 1imlA22 TRP 23 HE1 0.02 0.09 -0.03 -0.04 10.20 10.24 1imlA22 TRP 23 HE3 -0.06 -0.15 -0.07 -0.04 7.59 7.27 1imlA22 TRP 23 HZ2 0.01 -0.05 -0.24 -0.04 7.44 7.12 1imlA22 TRP 23 HZ3 -0.03 0.31 -0.25 -0.04 7.13 7.11 1imlA22 TRP 23 HH2 -0.01 -0.12 -0.33 -0.04 7.19 6.69 1imlA22 HIS 24 H 0.03 0.02 0.12 -0.55 8.41 8.03 1imlA22 HIS 24 HA 0.09 0.43 0.62 -0.75 4.63 5.01 1imlA22 HIS 24 HB2 0.08 -0.09 0.11 -0.04 3.26 3.31 1imlA22 HIS 24 HB3 0.05 0.05 0.11 -0.04 3.20 3.38 1imlA22 HIS 24 HD2 0.09 0.06 -0.13 -0.04 6.97 6.95 1imlA22 HIS 24 HE1 0.04 -0.14 -0.11 -0.04 7.75 7.49 1imlA22 ARG 25 H 0.14 0.51 0.32 -0.55 8.46 8.88 1imlA22 ARG 25 HA 0.00 0.07 0.12 -0.75 4.34 3.77 1imlA22 ARG 25 HB2 0.04 0.01 0.05 -0.04 1.90 1.96 1imlA22 ARG 25 HB3 0.03 -0.05 0.20 -0.04 1.80 1.94 1imlA22 ARG 25 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.61 1imlA22 ARG 25 HG3 -0.02 -0.01 -0.08 -0.04 1.67 1.53 1imlA22 ARG 25 HD2 -0.03 0.00 -0.08 -0.04 3.22 3.08 1imlA22 ARG 25 HD3 -0.01 0.09 -0.02 -0.04 3.22 3.25 1imlA22 PRO 26 HA -0.01 0.11 0.29 -0.51 4.44 4.32 1imlA22 PRO 26 HB2 0.01 0.05 -0.17 -0.04 2.28 2.12 1imlA22 PRO 26 HB3 -0.00 0.04 0.03 -0.04 2.02 2.04 1imlA22 PRO 26 HG2 0.03 -0.01 -0.01 -0.04 2.03 2.00 1imlA22 PRO 26 HG3 0.00 0.06 0.03 -0.04 2.03 2.08 1imlA22 PRO 26 HD2 0.10 -0.05 0.08 -0.04 3.68 3.77 1imlA22 PRO 26 HD3 0.03 0.13 0.16 -0.04 3.65 3.93 1imlA22 CYS 27 H 0.08 0.03 -0.49 -0.55 8.50 7.57 1imlA22 CYS 27 HA 0.02 0.06 0.26 -0.75 4.58 4.17 1imlA22 CYS 27 HB2 0.18 0.04 0.09 -0.04 2.97 3.24 1imlA22 CYS 27 HB3 0.13 -0.00 -0.14 -0.04 2.97 2.92 1imlA22 LEU 28 H -0.10 0.36 -0.27 -0.55 8.37 7.82 1imlA22 LEU 28 HA -0.41 -0.01 0.32 -0.75 4.35 3.49 1imlA22 LEU 28 HB2 -0.41 0.06 0.01 -0.04 1.64 1.26 1imlA22 LEU 28 HB3 -0.36 0.07 0.11 -0.04 1.64 1.42 1imlA22 LEU 28 HG -0.90 -0.06 -0.09 -0.04 1.64 0.55 1imlA22 LEU 28 HD13 -1.55 -0.01 -0.14 -0.04 0.93 -0.81 1imlA22 LEU 28 HD23 -0.94 -0.01 -0.12 -0.04 0.89 -0.23 1imlA22 LYS 29 H -0.21 0.32 0.39 -0.55 8.42 8.37 1imlA22 LYS 29 HA -0.12 0.08 0.83 -0.75 4.32 4.36 1imlA22 LYS 29 HB2 -0.09 0.11 -0.06 -0.04 1.87 1.79 1imlA22 LYS 29 HB3 -0.07 -0.06 -0.29 -0.04 1.79 1.33 1imlA22 LYS 29 HG2 -0.07 -0.14 -0.11 -0.04 1.46 1.09 1imlA22 LYS 29 HG3 -0.07 0.19 -0.64 -0.04 1.46 0.89 1imlA22 LYS 29 HD2 -0.04 -0.04 -0.12 -0.04 1.69 1.45 1imlA22 LYS 29 HD3 -0.04 -0.08 -0.20 -0.04 1.68 1.32 1imlA22 LYS 29 HE2 -0.04 0.01 0.00 -0.04 2.99 2.92 1imlA22 LYS 29 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 1imlA22 CYS 30 H -0.05 0.70 0.19 -0.55 8.50 8.80 1imlA22 CYS 30 HA -0.06 0.09 0.60 -0.75 4.58 4.46 1imlA22 CYS 30 HB2 0.05 0.19 0.21 -0.04 2.97 3.38 1imlA22 CYS 30 HB3 0.05 -0.32 0.29 -0.04 2.97 2.95 1imlA22 GLU 31 H -0.43 0.29 0.31 -0.55 8.60 8.22 1imlA22 GLU 31 HA -0.01 0.17 0.53 -0.75 4.29 4.22 1imlA22 GLU 31 HB2 0.01 0.01 0.21 -0.04 2.09 2.28 1imlA22 GLU 31 HB3 -0.11 0.06 0.06 -0.04 1.99 1.96 1imlA22 GLU 31 HG2 -1.13 0.09 0.19 -0.04 2.34 1.45 1imlA22 GLU 31 HG3 -0.06 -0.04 0.05 -0.04 2.34 2.26 1imlA22 LYS 32 H 0.17 -0.18 -0.64 -0.55 8.42 7.21 1imlA22 LYS 32 HA 0.17 0.31 0.86 -0.75 4.32 4.90 1imlA22 LYS 32 HB2 0.39 -0.04 -0.03 -0.04 1.87 2.16 1imlA22 LYS 32 HB3 0.16 -0.12 0.13 -0.04 1.79 1.91 1imlA22 LYS 32 HG2 0.01 -0.03 0.01 -0.04 1.46 1.42 1imlA22 LYS 32 HG3 0.06 0.04 0.02 -0.04 1.46 1.54 1imlA22 LYS 32 HD2 0.02 0.02 0.01 -0.04 1.69 1.71 1imlA22 LYS 32 HD3 0.11 0.08 0.12 -0.04 1.68 1.95 1imlA22 LYS 32 HE2 0.41 0.15 -0.22 -0.04 2.99 3.28 1imlA22 LYS 32 HE3 -0.09 -0.09 -0.11 -0.04 2.99 2.66 1imlA22 CYS 33 H 0.11 -0.09 0.11 -0.55 8.50 8.08 1imlA22 CYS 33 HA 0.05 0.31 0.66 -0.75 4.58 4.84 1imlA22 CYS 33 HB2 0.04 0.09 0.03 -0.04 2.97 3.09 1imlA22 CYS 33 HB3 0.05 -0.01 -0.07 -0.04 2.97 2.90 1imlA22 GLY 34 H 0.05 -0.02 0.07 -0.55 8.43 7.98 1imlA22 GLY 34 HA2 0.00 0.27 0.29 -0.51 4.01 4.06 1imlA22 GLY 34 HA3 0.01 0.11 0.43 -0.51 4.01 4.05 1imlA22 LYS 35 H 0.02 -0.09 0.12 -0.55 8.42 7.91 1imlA22 LYS 35 HA -0.00 0.19 0.84 -0.75 4.32 4.59 1imlA22 LYS 35 HB2 0.02 0.00 -0.01 -0.04 1.87 1.84 1imlA22 LYS 35 HB3 0.02 -0.17 0.05 -0.04 1.79 1.65 1imlA22 LYS 35 HG2 0.00 0.12 -0.11 -0.04 1.46 1.43 1imlA22 LYS 35 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.48 1imlA22 LYS 35 HD2 0.02 -0.07 0.00 -0.04 1.69 1.60 1imlA22 LYS 35 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1imlA22 LYS 35 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1imlA22 LYS 35 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.92 1imlA22 THR 36 H -0.02 0.15 0.17 -0.55 8.28 8.03 1imlA22 THR 36 HA -0.06 0.13 0.60 -0.75 4.39 4.31 1imlA22 THR 36 HB -0.03 -0.06 0.10 -0.04 4.32 4.29 1imlA22 THR 36 HG23 -0.05 0.02 0.05 -0.04 1.22 1.20 1imlA22 LEU 37 H -0.11 0.55 0.32 -0.55 8.37 8.58 1imlA22 LEU 37 HA -0.05 0.05 0.71 -0.75 4.35 4.31 1imlA22 LEU 37 HB2 -0.29 0.28 -0.01 -0.04 1.64 1.58 1imlA22 LEU 37 HB3 -0.15 -0.18 0.02 -0.04 1.64 1.29 1imlA22 LEU 37 HG -0.10 0.07 -0.12 -0.04 1.64 1.45 1imlA22 LEU 37 HD13 -0.14 -0.05 -0.38 -0.04 0.93 0.31 1imlA22 LEU 37 HD23 0.01 -0.01 -0.26 -0.04 0.89 0.59 1imlA22 THR 38 H -0.03 -0.06 0.13 -0.55 8.28 7.77 1imlA22 THR 38 HA -0.05 0.33 0.79 -0.75 4.39 4.69 1imlA22 THR 38 HB -0.02 0.11 -0.03 -0.04 4.32 4.35 1imlA22 THR 38 HG23 0.01 -0.05 0.02 -0.04 1.22 1.16 1imlA22 SER 39 H -0.01 0.20 0.14 -0.55 8.46 8.24 1imlA22 SER 39 HA -0.02 0.14 0.37 -0.75 4.49 4.22 1imlA22 SER 39 HB2 -0.01 0.03 0.13 -0.04 3.95 4.06 1imlA22 SER 39 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.92 1imlA22 GLY 40 H 0.03 -0.11 -0.53 -0.55 8.43 7.28 1imlA22 GLY 40 HA2 0.10 0.06 0.09 -0.51 4.01 3.75 1imlA22 GLY 40 HA3 0.02 0.14 0.63 -0.51 4.01 4.28 1imlA22 GLY 41 H 0.12 0.04 0.10 -0.55 8.43 8.13 1imlA22 GLY 41 HA2 0.00 0.27 0.68 -0.51 4.01 4.45 1imlA22 GLY 41 HA3 0.03 0.01 0.43 -0.51 4.01 3.97 1imlA22 HIS 42 H 0.12 -0.07 0.08 -0.55 8.41 8.00 1imlA22 HIS 42 HA -0.05 -0.06 0.82 -0.75 4.63 4.58 1imlA22 HIS 42 HB2 -0.14 0.17 0.18 -0.04 3.26 3.43 1imlA22 HIS 42 HB3 -0.12 -0.13 -0.03 -0.04 3.20 2.88 1imlA22 HIS 42 HD2 -0.36 0.27 -0.03 -0.04 6.97 6.81 1imlA22 HIS 42 HE1 -0.15 0.15 -0.08 -0.04 7.75 7.63 1imlA22 ALA 43 H -0.01 0.58 0.28 -0.55 8.40 8.70 1imlA22 ALA 43 HA -0.47 0.16 0.57 -0.75 4.34 3.84 1imlA22 ALA 43 HB3 -0.65 0.01 -0.13 -0.04 1.41 0.60 1imlA22 GLU 44 H -0.26 0.27 0.08 -0.55 8.60 8.15 1imlA22 GLU 44 HA 0.16 0.17 0.26 -0.75 4.29 4.13 1imlA22 GLU 44 HB2 0.26 0.02 -0.54 -0.04 2.09 1.79 1imlA22 GLU 44 HB3 0.03 0.16 -0.24 -0.04 1.99 1.90 1imlA22 GLU 44 HG2 0.48 0.06 -0.28 -0.04 2.34 2.56 1imlA22 GLU 44 HG3 0.09 -0.04 -0.04 -0.04 2.34 2.31 1imlA22 HIS 45 H 0.25 0.65 0.06 -0.55 8.41 8.83 1imlA22 HIS 45 HA -0.12 0.14 0.92 -0.75 4.63 4.82 1imlA22 HIS 45 HB2 -0.66 0.01 0.02 -0.04 3.26 2.59 1imlA22 HIS 45 HB3 -0.24 0.05 0.15 -0.04 3.20 3.12 1imlA22 HIS 45 HD2 -0.60 0.02 0.00 -0.04 6.97 6.35 1imlA22 HIS 45 HE1 0.12 0.03 -0.03 -0.04 7.75 7.82 1imlA22 GLU 46 H -0.34 0.25 0.07 -0.55 8.60 8.03 1imlA22 GLU 46 HA -0.20 0.05 0.26 -0.75 4.29 3.65 1imlA22 GLU 46 HB2 -0.75 -0.04 -0.07 -0.04 2.09 1.19 1imlA22 GLU 46 HB3 -0.27 0.20 -0.20 -0.04 1.99 1.68 1imlA22 GLU 46 HG2 -0.04 0.04 0.20 -0.04 2.34 2.50 1imlA22 GLU 46 HG3 -0.10 -0.01 0.11 -0.04 2.34 2.30 1imlA22 GLY 47 H 0.06 -0.01 -0.52 -0.55 8.43 7.41 1imlA22 GLY 47 HA2 0.07 -0.05 0.22 -0.51 4.01 3.74 1imlA22 GLY 47 HA3 0.04 0.30 0.75 -0.51 4.01 4.59 1imlA22 LYS 48 H 0.16 0.31 -0.48 -0.55 8.42 7.85 1imlA22 LYS 48 HA 0.12 0.26 0.87 -0.75 4.32 4.82 1imlA22 LYS 48 HB2 0.40 -0.10 0.21 -0.04 1.87 2.34 1imlA22 LYS 48 HB3 0.09 0.02 0.11 -0.04 1.79 1.97 1imlA22 LYS 48 HG2 0.16 0.15 -0.07 -0.04 1.46 1.66 1imlA22 LYS 48 HG3 0.20 -0.05 0.02 -0.04 1.46 1.58 1imlA22 LYS 48 HD2 0.09 -0.01 -0.03 -0.04 1.69 1.71 1imlA22 LYS 48 HD3 0.11 0.04 -0.55 -0.04 1.68 1.24 1imlA22 LYS 48 HE2 0.08 0.03 -0.03 -0.04 2.99 3.03 1imlA22 LYS 48 HE3 0.08 -0.07 -0.01 -0.04 2.99 2.95 1imlA22 PRO 49 HA 0.04 0.06 0.74 -0.51 4.44 4.78 1imlA22 PRO 49 HB2 -0.33 -0.08 -0.07 -0.04 2.28 1.76 1imlA22 PRO 49 HB3 -0.48 0.07 0.08 -0.04 2.02 1.64 1imlA22 PRO 49 HG2 -0.34 -0.01 0.08 -0.04 2.03 1.71 1imlA22 PRO 49 HG3 -1.30 0.01 -0.05 -0.04 2.03 0.65 1imlA22 PRO 49 HD2 0.03 0.12 0.27 -0.04 3.68 4.05 1imlA22 PRO 49 HD3 0.37 0.33 -0.23 -0.04 3.65 4.08 1imlA22 TYR 50 H 0.11 0.50 0.11 -0.55 8.29 8.46 1imlA22 TYR 50 HA 0.01 0.05 0.43 -0.75 4.56 4.30 1imlA22 TYR 50 HB2 0.10 0.07 -0.28 -0.04 3.06 2.90 1imlA22 TYR 50 HB3 0.07 -0.24 0.07 -0.04 2.98 2.84 1imlA22 TYR 50 HD2 0.08 -0.18 -0.22 -0.04 7.15 6.80 1imlA22 TYR 50 HE2 0.12 0.11 -0.16 -0.04 6.85 6.87 1imlA22 CYS 51 H 0.21 0.05 0.11 -0.55 8.50 8.32 1imlA22 CYS 51 HA 0.08 0.13 0.40 -0.75 4.58 4.44 1imlA22 CYS 51 HB2 0.11 -0.22 0.02 -0.04 2.97 2.84 1imlA22 CYS 51 HB3 0.10 0.16 -0.18 -0.04 2.97 3.01 1imlA22 ASN 52 H 0.05 0.46 0.47 -0.55 8.53 8.97 1imlA22 ASN 52 HA -0.11 0.06 0.09 -0.75 4.76 4.04 1imlA22 ASN 52 HB2 -0.06 0.03 -0.40 -0.04 2.88 2.41 1imlA22 ASN 52 HB3 0.06 0.03 0.10 -0.04 2.79 2.94 1imlA22 ASN 52 HD21 0.11 -0.01 -0.04 -0.04 7.03 7.04 1imlA22 ASN 52 HD22 0.08 -0.01 -0.03 -0.04 7.74 7.74 1imlA22 HIS 53 H 0.14 0.21 -0.06 -0.55 8.41 8.16 1imlA22 HIS 53 HA 0.09 -0.10 0.49 -0.75 4.63 4.36 1imlA22 HIS 53 HB2 0.04 0.01 -0.20 -0.04 3.26 3.07 1imlA22 HIS 53 HB3 0.04 0.03 -0.10 -0.04 3.20 3.12 1imlA22 HIS 53 HD2 0.06 -0.09 -0.32 -0.04 6.97 6.57 1imlA22 HIS 53 HE1 0.03 0.03 0.01 -0.04 7.75 7.77 1imlA22 PRO 54 HA 0.28 0.16 0.36 -0.51 4.44 4.73 1imlA22 PRO 54 HB2 0.06 0.05 -0.12 -0.04 2.28 2.23 1imlA22 PRO 54 HB3 0.12 0.10 0.05 -0.04 2.02 2.25 1imlA22 PRO 54 HG2 0.05 0.05 -0.01 -0.04 2.03 2.08 1imlA22 PRO 54 HG3 0.05 0.09 0.05 -0.04 2.03 2.18 1imlA22 PRO 54 HD2 0.07 0.01 0.13 -0.04 3.68 3.85 1imlA22 PRO 54 HD3 0.07 0.19 0.37 -0.04 3.65 4.25 1imlA22 CYS 55 H 0.08 0.18 -0.17 -0.55 8.50 8.04 1imlA22 CYS 55 HA 0.01 0.12 0.23 -0.75 4.58 4.19 1imlA22 CYS 55 HB2 0.11 -0.06 0.11 -0.04 2.97 3.09 1imlA22 CYS 55 HB3 0.04 0.07 0.06 -0.04 2.97 3.10 1imlA22 TYR 56 H 0.11 0.31 -0.21 -0.55 8.29 7.94 1imlA22 TYR 56 HA -0.08 -0.01 0.36 -0.75 4.56 4.08 1imlA22 TYR 56 HB2 -0.03 -0.01 -0.08 -0.04 3.06 2.89 1imlA22 TYR 56 HB3 -0.18 0.23 0.02 -0.04 2.98 3.02 1imlA22 TYR 56 HD2 -0.11 0.01 -0.05 -0.04 7.15 6.96 1imlA22 TYR 56 HE2 -0.05 -0.03 -0.08 -0.04 6.85 6.65 1imlA22 SER 57 H -0.14 -0.03 -0.45 -0.55 8.46 7.30 1imlA22 SER 57 HA -0.27 0.22 0.05 -0.75 4.49 3.74 1imlA22 SER 57 HB2 -0.52 0.02 0.06 -0.04 3.95 3.47 1imlA22 SER 57 HB3 0.00 -0.06 0.16 -0.04 3.93 3.99 1imlA22 ALA 58 H -0.08 0.29 -0.31 -0.55 8.40 7.76 1imlA22 ALA 58 HA -0.07 0.07 0.28 -0.75 4.34 3.86 1imlA22 ALA 58 HB3 -0.05 -0.02 0.03 -0.04 1.41 1.33 1imlA22 MET 59 H -0.14 0.42 0.04 -0.55 8.47 8.24 1imlA22 MET 59 HA -0.26 0.09 0.45 -0.75 4.52 4.05 1imlA22 MET 59 HB2 -0.15 0.03 0.11 -0.04 2.15 2.10 1imlA22 MET 59 HB3 -0.11 -0.00 -0.05 -0.04 2.03 1.83 1imlA22 MET 59 HG2 -0.20 0.02 -0.01 -0.04 2.63 2.40 1imlA22 MET 59 HG3 -0.11 -0.02 -0.01 -0.04 2.56 2.38 1imlA22 MET 59 HE3 -0.46 -0.02 0.05 -0.04 2.10 1.62 1imlA22 PHE 60 H -0.18 0.43 0.07 -0.55 8.34 8.11 1imlA22 PHE 60 HA -0.26 0.09 0.86 -0.75 4.62 4.56 1imlA22 PHE 60 HB2 -0.49 -0.02 0.16 -0.04 3.15 2.76 1imlA22 PHE 60 HB3 -0.48 -0.02 -0.03 -0.04 3.06 2.49 1imlA22 PHE 60 HD2 -0.20 0.02 -0.08 -0.04 7.28 6.97 1imlA22 PHE 60 HE2 -0.34 0.01 -0.02 -0.04 7.38 6.98 1imlA22 PHE 60 HZ -0.56 0.01 -0.00 -0.04 7.32 6.72 1imlA22 GLY 61 H -0.20 0.40 -0.11 -0.55 8.43 7.98 1imlA22 GLY 61 HA2 -0.15 0.10 0.72 -0.51 4.01 4.16 1imlA22 GLY 61 HA3 -0.12 0.10 0.26 -0.51 4.01 3.73 1imlA22 PRO 62 HA -0.02 0.04 0.38 -0.51 4.44 4.33 1imlA22 PRO 62 HB2 -0.04 0.03 0.05 -0.04 2.28 2.28 1imlA22 PRO 62 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.09 1imlA22 PRO 62 HG2 -0.05 0.06 0.08 -0.04 2.03 2.08 1imlA22 PRO 62 HG3 -0.02 0.01 0.09 -0.04 2.03 2.06 1imlA22 PRO 62 HD2 -0.07 0.20 0.19 -0.04 3.68 3.97 1imlA22 PRO 62 HD3 -0.03 0.08 0.17 -0.04 3.65 3.83 1imlA22 LYS 63 H -0.10 0.16 -0.56 -0.55 8.42 7.37 1imlA22 LYS 63 HA -0.08 0.08 0.33 -0.75 4.32 3.90 1imlA22 LYS 63 HB2 -0.07 -0.01 -0.35 -0.04 1.87 1.40 1imlA22 LYS 63 HB3 -0.10 0.04 -0.05 -0.04 1.79 1.63 1imlA22 LYS 63 HG2 -0.07 -0.02 0.04 -0.04 1.46 1.38 1imlA22 LYS 63 HG3 -0.08 -0.15 0.12 -0.04 1.46 1.31 1imlA22 LYS 63 HD2 -0.04 0.10 0.11 -0.04 1.69 1.82 1imlA22 LYS 63 HD3 -0.04 -0.06 0.05 -0.04 1.68 1.59 1imlA22 LYS 63 HE2 -0.04 -0.01 0.08 -0.04 2.99 2.98 1imlA22 LYS 63 HE3 -0.02 0.02 0.08 -0.04 2.99 3.02 1imlA22 GLY 64 H -0.15 0.15 -0.01 -0.55 8.43 7.87 1imlA22 GLY 64 HA2 -0.38 0.29 0.66 -0.51 4.01 4.08 1imlA22 GLY 64 HA3 -0.57 -0.04 0.38 -0.51 4.01 3.28 1imlA22 PHE 65 H -0.45 0.14 0.10 -0.55 8.34 7.58 1imlA22 PHE 65 HA -0.15 0.09 0.51 -0.75 4.62 4.31 1imlA22 PHE 65 HB2 -0.23 0.02 0.17 -0.04 3.15 3.07 1imlA22 PHE 65 HB3 -0.07 0.03 0.08 -0.04 3.06 3.05 1imlA22 PHE 65 HD2 -0.06 -0.01 0.00 -0.04 7.28 7.17 1imlA22 PHE 65 HE2 -0.02 -0.01 0.00 -0.04 7.38 7.32 1imlA22 PHE 65 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 1imlA22 GLY 66 H 0.11 0.10 -0.01 -0.55 8.43 8.08 1imlA22 GLY 66 HA2 0.07 0.04 0.29 -0.51 4.01 3.90 1imlA22 GLY 66 HA3 0.03 0.12 0.54 -0.51 4.01 4.18 1imlA22 ARG 67 H 0.06 0.30 0.02 -0.55 8.46 8.28 1imlA22 ARG 67 HA 0.03 -0.08 0.37 -0.75 4.34 3.90 1imlA22 ARG 67 HB2 0.00 -0.07 -0.36 -0.04 1.90 1.43 1imlA22 ARG 67 HB3 -0.02 0.17 0.23 -0.04 1.80 2.13 1imlA22 ARG 67 HG2 -0.06 0.01 -0.01 -0.04 1.67 1.57 1imlA22 ARG 67 HG3 -0.01 -0.04 -0.00 -0.04 1.67 1.58 1imlA22 ARG 67 HD2 0.08 0.02 -0.03 -0.04 3.22 3.25 1imlA22 ARG 67 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.11 1imlA22 GLY 68 H -0.00 -0.00 0.06 -0.55 8.43 7.94 1imlA22 GLY 68 HA2 -0.02 -0.04 0.22 -0.51 4.01 3.66 1imlA22 GLY 68 HA3 -0.01 0.27 0.81 -0.51 4.01 4.57 1imlA22 GLY 69 H -0.03 0.08 0.05 -0.55 8.43 7.99 1imlA22 GLY 69 HA2 -0.06 0.02 0.31 -0.51 4.01 3.77 1imlA22 GLY 69 HA3 -0.04 0.29 0.75 -0.51 4.01 4.50 1imlA22 ALA 70 H -0.02 0.15 -0.12 -0.55 8.40 7.87 1imlA22 ALA 70 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1imlA22 ALA 70 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1imlA22 GLU 71 H -0.01 0.32 0.40 -0.55 8.60 8.76 1imlA22 GLU 71 HA -0.01 -0.02 0.44 -0.75 4.29 3.95 1imlA22 GLU 71 HB2 0.01 -0.02 0.15 -0.04 2.09 2.19 1imlA22 GLU 71 HB3 0.01 -0.05 0.17 -0.04 1.99 2.07 1imlA22 GLU 71 HG2 -0.01 0.23 0.12 -0.04 2.34 2.64 1imlA22 GLU 71 HG3 0.02 0.04 -0.01 -0.04 2.34 2.35 1imlA22 SER 72 H -0.02 0.03 0.16 -0.55 8.46 8.08 1imlA22 SER 72 HA -0.10 0.21 0.68 -0.75 4.49 4.52 1imlA22 SER 72 HB2 -0.08 0.06 0.06 -0.04 3.95 3.95 1imlA22 SER 72 HB3 -0.06 -0.11 0.18 -0.04 3.93 3.90 1imlA22 HIS 73 H 0.04 0.02 0.13 -0.55 8.41 8.06 1imlA22 HIS 73 HA 0.04 0.24 0.74 -0.75 4.63 4.89 1imlA22 HIS 73 HB2 0.02 -0.01 0.05 -0.04 3.26 3.28 1imlA22 HIS 73 HB3 0.03 -0.12 0.17 -0.04 3.20 3.24 1imlA22 HIS 73 HD2 0.02 -0.01 -0.02 -0.04 6.97 6.91 1imlA22 HIS 73 HE1 0.02 0.02 -0.00 -0.04 7.75 7.75 1imlA22 THR 74 H 0.14 0.11 0.09 -0.55 8.28 8.07 1imlA22 THR 74 HA 0.07 -0.01 0.31 -0.75 4.39 4.01 1imlA22 THR 74 HB 0.08 0.13 0.33 -0.04 4.32 4.82 1imlA22 THR 74 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.18 1imlA22 PHE 75 H 0.15 0.15 -0.02 -0.55 8.34 8.07 1imlA22 PHE 75 HA 0.02 0.18 0.88 -0.75 4.62 4.94 1imlA22 PHE 75 HB2 0.04 0.07 -0.10 -0.04 3.15 3.12 1imlA22 PHE 75 HB3 0.02 -0.01 0.14 -0.04 3.06 3.17 1imlA22 PHE 75 HD2 0.02 0.01 0.02 -0.04 7.28 7.29 1imlA22 PHE 75 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 1imlA22 PHE 75 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 1imlA22 LYS 76 H 0.00 0.21 -0.07 -0.55 8.42 8.01 1imlA22 LYS 76 HA -0.26 0.20 0.53 -0.75 4.32 4.04 1imlA22 LYS 76 HB2 -0.03 0.00 -0.12 -0.04 1.87 1.68 1imlA22 LYS 76 HB3 -0.07 0.03 0.02 -0.04 1.79 1.73 1imlA22 LYS 76 HG2 -0.06 0.17 -0.37 -0.04 1.46 1.17 1imlA22 LYS 76 HG3 -0.03 -0.03 -0.13 -0.04 1.46 1.23 1imlA22 LYS 76 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1imlA22 LYS 76 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.58 1imlA22 LYS 76 HE2 -0.13 0.16 0.16 -0.04 2.99 3.14 1imlA22 LYS 76 HE3 -0.06 -0.03 0.04 -0.04 2.99 2.90