============================================================================= 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 20.160 7.081 -5.464 -99.200 -91.000 PHE 12 1.000 19.399 9.569 -0.365 -99.200 -91.000 TRP 23 1.040 6.177 3.207 0.984 -99.200 -91.000 TRP6 23 1.020 5.051 1.150 1.198 -99.200 -91.000 HIS 24 0.900 12.133 0.664 -4.275 -99.200 -91.000 HIS 42 0.900 -0.155 6.123 -0.325 -99.200 -91.000 HIS 45 0.900 -1.756 -6.318 0.947 -99.200 -91.000 TYR 50 0.840 -3.735 -2.839 -2.942 -99.200 -91.000 HIS 53 0.900 -12.393 4.547 1.202 -99.200 -91.000 TYR 56 0.840 -7.193 -0.431 3.017 -99.200 -91.000 PHE 60 1.000 -6.255 -5.833 2.485 -99.200 -91.000 PHE 65 1.000 -16.772 -7.945 1.641 -99.200 -91.000 HIS 73 0.900 -15.357 -19.297 11.489 -99.200 -91.000 PHE 75 1.000 -14.556 -15.191 4.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA16 PRO 1 HA -0.12 -0.04 0.22 -0.51 4.44 3.99 1imlA16 PRO 1 HB2 -0.09 -0.04 -0.07 -0.04 2.28 2.04 1imlA16 PRO 1 HB3 -0.09 -0.00 0.07 -0.04 2.02 1.96 1imlA16 PRO 1 HG2 -0.06 -0.00 -0.03 -0.04 2.03 1.90 1imlA16 PRO 1 HG3 -0.05 0.00 0.02 -0.04 2.03 1.96 1imlA16 PRO 1 HD2 -0.08 0.01 0.06 -0.04 3.68 3.63 1imlA16 PRO 1 HD3 -0.07 0.02 0.06 -0.04 3.65 3.63 1imlA16 LYS 2 H -0.15 0.23 0.16 -0.55 8.42 8.10 1imlA16 LYS 2 HA -0.12 -0.01 1.05 -0.75 4.32 4.49 1imlA16 LYS 2 HB2 -0.10 -0.02 0.05 -0.04 1.87 1.75 1imlA16 LYS 2 HB3 -0.08 0.19 0.09 -0.04 1.79 1.95 1imlA16 LYS 2 HG2 -0.05 -0.08 -0.06 -0.04 1.46 1.22 1imlA16 LYS 2 HG3 -0.06 -0.04 -0.13 -0.04 1.46 1.19 1imlA16 LYS 2 HD2 -0.02 0.02 -0.39 -0.04 1.69 1.26 1imlA16 LYS 2 HD3 -0.03 -0.05 -0.13 -0.04 1.68 1.43 1imlA16 LYS 2 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.81 1imlA16 LYS 2 HE3 -0.05 -0.01 -0.08 -0.04 2.99 2.81 1imlA16 CYS 3 H -0.10 0.47 0.22 -0.55 8.50 8.54 1imlA16 CYS 3 HA -0.35 0.33 0.39 -0.75 4.58 4.21 1imlA16 CYS 3 HB2 -0.25 0.08 0.04 -0.04 2.97 2.79 1imlA16 CYS 3 HB3 0.05 -0.29 0.26 -0.04 2.97 2.95 1imlA16 PRO 4 HA -0.23 0.11 0.40 -0.51 4.44 4.21 1imlA16 PRO 4 HB2 -0.54 -0.06 -0.10 -0.04 2.28 1.54 1imlA16 PRO 4 HB3 -0.47 0.03 0.03 -0.04 2.02 1.57 1imlA16 PRO 4 HG2 -4.55 -0.02 -0.09 -0.04 2.03 -2.67 1imlA16 PRO 4 HG3 -1.21 0.06 0.03 -0.04 2.03 0.87 1imlA16 PRO 4 HD2 -0.98 -0.10 0.16 -0.04 3.68 2.72 1imlA16 PRO 4 HD3 -0.93 0.58 0.40 -0.04 3.65 3.66 1imlA16 LYS 5 H 0.06 -0.18 -0.54 -0.55 8.42 7.19 1imlA16 LYS 5 HA 0.15 0.50 0.86 -0.75 4.32 5.07 1imlA16 LYS 5 HB2 0.41 -0.08 0.09 -0.04 1.87 2.25 1imlA16 LYS 5 HB3 0.17 -0.22 0.12 -0.04 1.79 1.82 1imlA16 LYS 5 HG2 0.04 0.13 0.14 -0.04 1.46 1.72 1imlA16 LYS 5 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 1imlA16 LYS 5 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1imlA16 LYS 5 HD3 0.05 -0.04 -0.34 -0.04 1.68 1.31 1imlA16 LYS 5 HE2 -0.00 0.30 0.19 -0.04 2.99 3.43 1imlA16 LYS 5 HE3 -0.06 -0.07 0.06 -0.04 2.99 2.88 1imlA16 CYS 6 H 0.13 -0.06 0.08 -0.55 8.50 8.11 1imlA16 CYS 6 HA 0.05 0.24 0.56 -0.75 4.58 4.67 1imlA16 CYS 6 HB2 0.04 0.06 0.05 -0.04 2.97 3.08 1imlA16 CYS 6 HB3 0.08 0.02 0.02 -0.04 2.97 3.05 1imlA16 ASP 7 H 0.04 0.18 -0.07 -0.55 8.40 8.00 1imlA16 ASP 7 HA -0.01 0.14 0.29 -0.75 4.63 4.29 1imlA16 ASP 7 HB2 0.01 0.05 -0.35 -0.04 2.71 2.38 1imlA16 ASP 7 HB3 0.01 0.06 0.30 -0.04 2.70 3.03 1imlA16 LYS 8 H 0.12 -0.06 0.09 -0.55 8.42 8.01 1imlA16 LYS 8 HA 0.04 0.28 0.87 -0.75 4.32 4.75 1imlA16 LYS 8 HB2 0.09 -0.03 -0.04 -0.04 1.87 1.85 1imlA16 LYS 8 HB3 0.20 0.07 0.00 -0.04 1.79 2.02 1imlA16 LYS 8 HG2 0.00 0.01 0.12 -0.04 1.46 1.55 1imlA16 LYS 8 HG3 0.01 0.09 0.13 -0.04 1.46 1.65 1imlA16 LYS 8 HD2 -0.11 -0.04 -0.02 -0.04 1.69 1.48 1imlA16 LYS 8 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.59 1imlA16 LYS 8 HE2 -0.01 0.08 -0.05 -0.04 2.99 2.97 1imlA16 LYS 8 HE3 -0.02 0.00 -0.10 -0.04 2.99 2.83 1imlA16 GLU 9 H 0.07 0.22 0.17 -0.55 8.60 8.51 1imlA16 GLU 9 HA -0.02 0.15 1.00 -0.75 4.29 4.67 1imlA16 GLU 9 HB2 0.01 0.00 -0.18 -0.04 2.09 1.88 1imlA16 GLU 9 HB3 -0.03 0.09 -0.00 -0.04 1.99 2.01 1imlA16 GLU 9 HG2 -0.01 0.02 -0.22 -0.04 2.34 2.09 1imlA16 GLU 9 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.29 1imlA16 VAL 10 H -0.07 0.59 0.20 -0.55 8.24 8.41 1imlA16 VAL 10 HA 0.28 0.04 0.10 -0.75 4.13 3.79 1imlA16 VAL 10 HB -0.17 0.16 -0.06 -0.04 2.12 2.02 1imlA16 VAL 10 HG13 -0.05 0.03 -0.24 -0.04 0.97 0.67 1imlA16 VAL 10 HG23 -0.74 -0.04 -0.42 -0.04 0.95 -0.30 1imlA16 TYR 11 H 0.22 0.12 0.14 -0.55 8.29 8.22 1imlA16 TYR 11 HA -0.27 0.12 0.72 -0.75 4.56 4.37 1imlA16 TYR 11 HB2 -0.02 0.07 0.11 -0.04 3.06 3.18 1imlA16 TYR 11 HB3 0.02 -0.04 -0.04 -0.04 2.98 2.88 1imlA16 TYR 11 HD2 0.03 -0.01 -0.07 -0.04 7.15 7.06 1imlA16 TYR 11 HE2 0.11 0.02 0.02 -0.04 6.85 6.96 1imlA16 PHE 12 H -0.93 0.15 0.07 -0.55 8.34 7.08 1imlA16 PHE 12 HA -0.08 0.15 -0.06 -0.75 4.62 3.87 1imlA16 PHE 12 HB2 -0.25 -0.12 0.24 -0.04 3.15 2.98 1imlA16 PHE 12 HB3 -0.10 0.07 0.12 -0.04 3.06 3.10 1imlA16 PHE 12 HD2 -0.43 -0.01 0.06 -0.04 7.28 6.85 1imlA16 PHE 12 HE2 -0.17 0.02 0.03 -0.04 7.38 7.21 1imlA16 PHE 12 HZ -0.10 0.02 0.02 -0.04 7.32 7.22 1imlA16 ALA 13 H 0.23 0.11 0.11 -0.55 8.40 8.30 1imlA16 ALA 13 HA 0.12 0.09 -0.13 -0.75 4.34 3.67 1imlA16 ALA 13 HB3 0.16 0.01 0.13 -0.04 1.41 1.67 1imlA16 GLU 14 H 0.21 0.14 -0.84 -0.55 8.60 7.57 1imlA16 GLU 14 HA 0.11 0.11 0.67 -0.75 4.29 4.42 1imlA16 GLU 14 HB2 0.21 0.17 0.00 -0.04 2.09 2.43 1imlA16 GLU 14 HB3 0.17 -0.13 0.22 -0.04 1.99 2.21 1imlA16 GLU 14 HG2 0.10 0.05 -0.10 -0.04 2.34 2.35 1imlA16 GLU 14 HG3 0.22 -0.08 -0.15 -0.04 2.34 2.29 1imlA16 ARG 15 H 0.10 0.36 -0.04 -0.55 8.46 8.32 1imlA16 ARG 15 HA 0.07 0.32 0.62 -0.75 4.34 4.59 1imlA16 ARG 15 HB2 0.04 -0.11 -0.06 -0.04 1.90 1.73 1imlA16 ARG 15 HB3 0.04 0.10 -0.01 -0.04 1.80 1.89 1imlA16 ARG 15 HG2 0.09 0.07 -0.01 -0.04 1.67 1.77 1imlA16 ARG 15 HG3 0.07 -0.10 -0.36 -0.04 1.67 1.25 1imlA16 ARG 15 HD2 0.07 -0.03 -0.12 -0.04 3.22 3.11 1imlA16 ARG 15 HD3 0.13 -0.10 -0.02 -0.04 3.22 3.19 1imlA16 VAL 16 H 0.13 0.29 0.26 -0.55 8.24 8.37 1imlA16 VAL 16 HA 0.08 0.09 0.39 -0.75 4.13 3.94 1imlA16 VAL 16 HB 0.02 0.03 0.14 -0.04 2.12 2.27 1imlA16 VAL 16 HG13 0.02 -0.00 -0.28 -0.04 0.97 0.67 1imlA16 VAL 16 HG23 -0.05 0.00 -0.24 -0.04 0.95 0.62 1imlA16 THR 17 H 0.12 0.18 0.11 -0.55 8.28 8.14 1imlA16 THR 17 HA 0.27 0.25 0.88 -0.75 4.39 5.03 1imlA16 THR 17 HB 0.09 -0.01 -0.02 -0.04 4.32 4.34 1imlA16 THR 17 HG23 0.07 0.01 -0.18 -0.04 1.22 1.08 1imlA16 SER 18 H 0.33 0.53 0.06 -0.55 8.46 8.83 1imlA16 SER 18 HA 0.16 -0.02 0.25 -0.75 4.49 4.12 1imlA16 SER 18 HB2 0.23 0.30 0.13 -0.04 3.95 4.56 1imlA16 SER 18 HB3 0.43 0.01 -0.13 -0.04 3.93 4.20 1imlA16 LEU 19 H 0.12 0.20 0.10 -0.55 8.37 8.23 1imlA16 LEU 19 HA 0.07 0.05 0.28 -0.75 4.35 4.00 1imlA16 LEU 19 HB2 0.23 0.20 -0.40 -0.04 1.64 1.63 1imlA16 LEU 19 HB3 0.08 0.03 0.14 -0.04 1.64 1.85 1imlA16 LEU 19 HG 0.17 0.00 -0.10 -0.04 1.64 1.67 1imlA16 LEU 19 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 1imlA16 LEU 19 HD23 0.27 0.00 -0.21 -0.04 0.89 0.92 1imlA16 GLY 20 H 0.09 -0.03 -0.66 -0.55 8.43 7.28 1imlA16 GLY 20 HA2 0.02 -0.03 0.26 -0.51 4.01 3.75 1imlA16 GLY 20 HA3 0.00 0.16 0.50 -0.51 4.01 4.17 1imlA16 LYS 21 H -0.02 0.36 -0.38 -0.55 8.42 7.83 1imlA16 LYS 21 HA -0.11 0.12 0.83 -0.75 4.32 4.40 1imlA16 LYS 21 HB2 -0.19 -0.00 0.06 -0.04 1.87 1.69 1imlA16 LYS 21 HB3 -0.44 0.12 0.07 -0.04 1.79 1.50 1imlA16 LYS 21 HG2 -0.21 0.01 0.10 -0.04 1.46 1.31 1imlA16 LYS 21 HG3 -0.19 -0.08 0.20 -0.04 1.46 1.35 1imlA16 LYS 21 HD2 -0.09 -0.00 -0.06 -0.04 1.69 1.49 1imlA16 LYS 21 HD3 -0.10 -0.03 0.03 -0.04 1.68 1.54 1imlA16 LYS 21 HE2 -0.09 -0.04 0.15 -0.04 2.99 2.96 1imlA16 LYS 21 HE3 -0.06 0.04 0.06 -0.04 2.99 2.99 1imlA16 ASP 22 H -0.20 0.08 0.10 -0.55 8.40 7.83 1imlA16 ASP 22 HA 0.07 0.24 0.81 -0.75 4.63 5.00 1imlA16 ASP 22 HB2 -0.13 -0.02 -0.15 -0.04 2.71 2.38 1imlA16 ASP 22 HB3 -0.00 0.00 0.06 -0.04 2.70 2.73 1imlA16 TRP 23 H 0.24 0.53 0.34 -0.55 7.97 8.52 1imlA16 TRP 23 HA -0.26 0.05 0.80 -0.75 4.62 4.46 1imlA16 TRP 23 HB2 -0.09 0.03 -0.29 -0.04 3.23 2.84 1imlA16 TRP 23 HB3 -0.13 -0.09 -0.04 -0.04 3.23 2.93 1imlA16 TRP 23 HD1 -0.04 0.11 -0.45 -0.04 7.22 6.80 1imlA16 TRP 23 HE1 -0.00 0.04 -0.03 -0.04 10.20 10.17 1imlA16 TRP 23 HE3 -0.11 -0.13 -0.07 -0.04 7.59 7.24 1imlA16 TRP 23 HZ2 -0.02 -0.05 -0.26 -0.04 7.44 7.06 1imlA16 TRP 23 HZ3 -0.10 0.37 -0.37 -0.04 7.13 6.98 1imlA16 TRP 23 HH2 -0.07 -0.18 -0.31 -0.04 7.19 6.58 1imlA16 HIS 24 H 0.02 0.04 0.13 -0.55 8.41 8.05 1imlA16 HIS 24 HA 0.08 0.49 0.68 -0.75 4.63 5.12 1imlA16 HIS 24 HB2 0.06 -0.08 0.12 -0.04 3.26 3.33 1imlA16 HIS 24 HB3 0.04 0.05 0.12 -0.04 3.20 3.37 1imlA16 HIS 24 HD2 0.04 0.11 -0.11 -0.04 6.97 6.97 1imlA16 HIS 24 HE1 0.00 -0.14 -0.15 -0.04 7.75 7.41 1imlA16 ARG 25 H 0.14 0.46 0.27 -0.55 8.46 8.77 1imlA16 ARG 25 HA 0.02 0.10 0.44 -0.75 4.34 4.14 1imlA16 ARG 25 HB2 0.07 0.07 0.05 -0.04 1.90 2.04 1imlA16 ARG 25 HB3 0.04 -0.01 0.09 -0.04 1.80 1.87 1imlA16 ARG 25 HG2 0.01 -0.05 -0.03 -0.04 1.67 1.56 1imlA16 ARG 25 HG3 0.02 0.04 -0.02 -0.04 1.67 1.67 1imlA16 ARG 25 HD2 0.03 0.02 0.01 -0.04 3.22 3.25 1imlA16 ARG 25 HD3 0.05 0.05 0.06 -0.04 3.22 3.34 1imlA16 PRO 26 HA -0.00 0.09 0.30 -0.51 4.44 4.32 1imlA16 PRO 26 HB2 0.01 0.03 -0.16 -0.04 2.28 2.11 1imlA16 PRO 26 HB3 -0.00 0.05 0.03 -0.04 2.02 2.06 1imlA16 PRO 26 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 1imlA16 PRO 26 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1imlA16 PRO 26 HD2 0.12 -0.06 0.13 -0.04 3.68 3.82 1imlA16 PRO 26 HD3 0.05 0.14 0.18 -0.04 3.65 3.98 1imlA16 CYS 27 H 0.08 -0.01 -0.75 -0.55 8.50 7.27 1imlA16 CYS 27 HA -0.00 0.11 0.52 -0.75 4.58 4.46 1imlA16 CYS 27 HB2 0.17 -0.01 0.13 -0.04 2.97 3.21 1imlA16 CYS 27 HB3 0.09 0.03 -0.13 -0.04 2.97 2.91 1imlA16 LEU 28 H -0.08 0.52 -0.02 -0.55 8.37 8.24 1imlA16 LEU 28 HA -0.44 0.02 0.53 -0.75 4.35 3.71 1imlA16 LEU 28 HB2 -0.34 0.01 0.10 -0.04 1.64 1.36 1imlA16 LEU 28 HB3 -0.26 0.06 0.24 -0.04 1.64 1.64 1imlA16 LEU 28 HG -0.79 -0.06 -0.07 -0.04 1.64 0.68 1imlA16 LEU 28 HD13 -1.43 -0.02 -0.13 -0.04 0.93 -0.69 1imlA16 LEU 28 HD23 -0.39 0.00 -0.01 -0.04 0.89 0.45 1imlA16 LYS 29 H -0.23 0.66 0.27 -0.55 8.42 8.56 1imlA16 LYS 29 HA -0.15 0.12 0.76 -0.75 4.32 4.30 1imlA16 LYS 29 HB2 -0.07 -0.05 -0.40 -0.04 1.87 1.31 1imlA16 LYS 29 HB3 -0.08 -0.03 -0.30 -0.04 1.79 1.34 1imlA16 LYS 29 HG2 -0.10 0.10 -0.36 -0.04 1.46 1.06 1imlA16 LYS 29 HG3 -0.09 -0.05 -0.17 -0.04 1.46 1.12 1imlA16 LYS 29 HD2 -0.04 0.12 0.01 -0.04 1.69 1.73 1imlA16 LYS 29 HD3 -0.04 -0.09 -0.13 -0.04 1.68 1.38 1imlA16 LYS 29 HE2 -0.04 -0.11 -0.17 -0.04 2.99 2.63 1imlA16 LYS 29 HE3 -0.05 0.01 -0.30 -0.04 2.99 2.61 1imlA16 CYS 30 H -0.08 0.57 0.12 -0.55 8.50 8.56 1imlA16 CYS 30 HA -0.02 0.05 0.47 -0.75 4.58 4.34 1imlA16 CYS 30 HB2 0.02 0.21 0.20 -0.04 2.97 3.36 1imlA16 CYS 30 HB3 0.03 -0.29 0.23 -0.04 2.97 2.90 1imlA16 GLU 31 H -0.02 0.22 0.30 -0.55 8.60 8.56 1imlA16 GLU 31 HA 0.02 0.18 0.30 -0.75 4.29 4.03 1imlA16 GLU 31 HB2 -0.29 0.15 0.18 -0.04 2.09 2.09 1imlA16 GLU 31 HB3 0.24 -0.03 0.15 -0.04 1.99 2.31 1imlA16 GLU 31 HG2 0.09 -0.01 0.08 -0.04 2.34 2.45 1imlA16 GLU 31 HG3 0.05 -0.00 0.11 -0.04 2.34 2.45 1imlA16 LYS 32 H 0.17 -0.20 -0.62 -0.55 8.42 7.21 1imlA16 LYS 32 HA 0.10 0.30 0.86 -0.75 4.32 4.82 1imlA16 LYS 32 HB2 0.12 -0.02 -0.03 -0.04 1.87 1.90 1imlA16 LYS 32 HB3 0.08 -0.18 0.12 -0.04 1.79 1.78 1imlA16 LYS 32 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.40 1imlA16 LYS 32 HG3 0.04 0.03 -0.05 -0.04 1.46 1.44 1imlA16 LYS 32 HD2 0.07 0.03 -0.03 -0.04 1.69 1.72 1imlA16 LYS 32 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1imlA16 LYS 32 HE2 0.06 0.08 0.18 -0.04 2.99 3.27 1imlA16 LYS 32 HE3 0.04 0.02 0.04 -0.04 2.99 3.05 1imlA16 CYS 33 H 0.07 -0.07 0.07 -0.55 8.50 8.02 1imlA16 CYS 33 HA 0.03 0.28 0.33 -0.75 4.58 4.47 1imlA16 CYS 33 HB2 0.03 0.09 0.02 -0.04 2.97 3.07 1imlA16 CYS 33 HB3 0.04 -0.02 -0.05 -0.04 2.97 2.90 1imlA16 GLY 34 H 0.03 0.13 0.01 -0.55 8.43 8.05 1imlA16 GLY 34 HA2 -0.01 0.20 0.21 -0.51 4.01 3.90 1imlA16 GLY 34 HA3 0.00 0.11 0.33 -0.51 4.01 3.94 1imlA16 LYS 35 H 0.00 -0.09 0.04 -0.55 8.42 7.82 1imlA16 LYS 35 HA -0.01 0.16 0.80 -0.75 4.32 4.52 1imlA16 LYS 35 HB2 0.01 -0.12 0.06 -0.04 1.87 1.77 1imlA16 LYS 35 HB3 -0.01 0.02 -0.08 -0.04 1.79 1.68 1imlA16 LYS 35 HG2 0.00 0.05 0.02 -0.04 1.46 1.50 1imlA16 LYS 35 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 1imlA16 LYS 35 HD2 -0.01 0.17 -0.05 -0.04 1.69 1.76 1imlA16 LYS 35 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.68 1imlA16 LYS 35 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1imlA16 LYS 35 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1imlA16 THR 36 H -0.02 0.16 0.14 -0.55 8.28 8.01 1imlA16 THR 36 HA -0.07 0.15 0.54 -0.75 4.39 4.26 1imlA16 THR 36 HB -0.02 -0.06 0.10 -0.04 4.32 4.30 1imlA16 THR 36 HG23 -0.03 0.02 -0.04 -0.04 1.22 1.12 1imlA16 LEU 37 H -0.11 0.60 0.30 -0.55 8.37 8.61 1imlA16 LEU 37 HA -0.05 0.00 0.65 -0.75 4.35 4.20 1imlA16 LEU 37 HB2 -0.32 0.24 0.11 -0.04 1.64 1.63 1imlA16 LEU 37 HB3 -0.30 -0.03 -0.07 -0.04 1.64 1.20 1imlA16 LEU 37 HG -0.16 0.08 -0.04 -0.04 1.64 1.48 1imlA16 LEU 37 HD13 -0.43 -0.05 -0.43 -0.04 0.93 -0.03 1imlA16 LEU 37 HD23 -0.05 -0.02 -0.23 -0.04 0.89 0.55 1imlA16 THR 38 H 0.00 0.11 0.09 -0.55 8.28 7.94 1imlA16 THR 38 HA 0.01 0.23 0.81 -0.75 4.39 4.69 1imlA16 THR 38 HB 0.00 0.05 -0.02 -0.04 4.32 4.31 1imlA16 THR 38 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 1imlA16 SER 39 H 0.01 0.08 0.15 -0.55 8.46 8.16 1imlA16 SER 39 HA -0.01 0.07 0.40 -0.75 4.49 4.19 1imlA16 SER 39 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.02 1imlA16 SER 39 HB3 -0.00 0.03 -0.12 -0.04 3.93 3.79 1imlA16 GLY 40 H -0.05 0.12 0.12 -0.55 8.43 8.07 1imlA16 GLY 40 HA2 -0.32 0.23 0.75 -0.51 4.01 4.16 1imlA16 GLY 40 HA3 -0.14 0.03 0.45 -0.51 4.01 3.84 1imlA16 GLY 41 H -0.06 0.26 -0.06 -0.55 8.43 8.02 1imlA16 GLY 41 HA2 -0.04 0.23 0.83 -0.51 4.01 4.52 1imlA16 GLY 41 HA3 -0.01 -0.01 0.41 -0.51 4.01 3.89 1imlA16 HIS 42 H -0.15 0.05 -0.15 -0.55 8.41 7.62 1imlA16 HIS 42 HA -0.07 -0.16 0.86 -0.75 4.63 4.52 1imlA16 HIS 42 HB2 -0.14 0.15 0.16 -0.04 3.26 3.39 1imlA16 HIS 42 HB3 -0.10 -0.02 -0.06 -0.04 3.20 2.98 1imlA16 HIS 42 HD2 -0.23 0.02 -0.18 -0.04 6.97 6.55 1imlA16 HIS 42 HE1 -0.20 0.11 -0.05 -0.04 7.75 7.57 1imlA16 ALA 43 H 0.12 0.54 0.29 -0.55 8.40 8.80 1imlA16 ALA 43 HA -0.12 0.15 0.55 -0.75 4.34 4.16 1imlA16 ALA 43 HB3 -0.55 0.01 -0.14 -0.04 1.41 0.69 1imlA16 GLU 44 H -0.26 0.32 0.17 -0.55 8.60 8.28 1imlA16 GLU 44 HA 0.01 0.21 0.41 -0.75 4.29 4.17 1imlA16 GLU 44 HB2 -0.06 -0.10 -0.63 -0.04 2.09 1.26 1imlA16 GLU 44 HB3 -0.24 0.23 0.02 -0.04 1.99 1.96 1imlA16 GLU 44 HG2 0.23 0.09 -0.34 -0.04 2.34 2.28 1imlA16 GLU 44 HG3 0.06 -0.05 -0.29 -0.04 2.34 2.02 1imlA16 HIS 45 H -0.04 0.79 0.16 -0.55 8.41 8.77 1imlA16 HIS 45 HA 0.03 0.16 0.99 -0.75 4.63 5.06 1imlA16 HIS 45 HB2 0.24 0.04 0.05 -0.04 3.26 3.54 1imlA16 HIS 45 HB3 -0.79 0.01 0.03 -0.04 3.20 2.40 1imlA16 HIS 45 HD2 0.36 -0.02 0.00 -0.04 6.97 7.26 1imlA16 HIS 45 HE1 0.19 0.04 -0.01 -0.04 7.75 7.93 1imlA16 GLU 46 H 0.17 0.24 0.03 -0.55 8.60 8.50 1imlA16 GLU 46 HA 0.12 0.04 0.33 -0.75 4.29 4.03 1imlA16 GLU 46 HB2 0.27 -0.10 -0.41 -0.04 2.09 1.81 1imlA16 GLU 46 HB3 0.22 0.17 -0.18 -0.04 1.99 2.17 1imlA16 GLU 46 HG2 0.11 -0.02 0.03 -0.04 2.34 2.42 1imlA16 GLU 46 HG3 0.12 0.02 0.01 -0.04 2.34 2.45 1imlA16 GLY 47 H 0.18 -0.17 -0.79 -0.55 8.43 7.10 1imlA16 GLY 47 HA2 0.44 -0.12 -0.05 -0.51 4.01 3.77 1imlA16 GLY 47 HA3 0.11 0.52 0.76 -0.51 4.01 4.88 1imlA16 LYS 48 H -0.07 -0.08 -0.34 -0.55 8.42 7.38 1imlA16 LYS 48 HA -0.24 0.26 0.91 -0.75 4.32 4.49 1imlA16 LYS 48 HB2 -0.45 0.11 -0.05 -0.04 1.87 1.44 1imlA16 LYS 48 HB3 -1.83 -0.09 0.26 -0.04 1.79 0.09 1imlA16 LYS 48 HG2 -0.05 -0.03 0.03 -0.04 1.46 1.37 1imlA16 LYS 48 HG3 -0.70 -0.05 -0.04 -0.04 1.46 0.63 1imlA16 LYS 48 HD2 -0.33 0.00 0.05 -0.04 1.69 1.37 1imlA16 LYS 48 HD3 -0.23 0.09 0.13 -0.04 1.68 1.63 1imlA16 LYS 48 HE2 0.01 0.05 0.02 -0.04 2.99 3.02 1imlA16 LYS 48 HE3 0.09 -0.05 0.02 -0.04 2.99 3.00 1imlA16 PRO 49 HA -0.27 0.09 0.85 -0.51 4.44 4.60 1imlA16 PRO 49 HB2 -0.60 -0.05 -0.15 -0.04 2.28 1.44 1imlA16 PRO 49 HB3 -0.80 0.06 0.06 -0.04 2.02 1.30 1imlA16 PRO 49 HG2 -0.51 0.05 0.08 -0.04 2.03 1.60 1imlA16 PRO 49 HG3 -1.09 0.00 -0.07 -0.04 2.03 0.83 1imlA16 PRO 49 HD2 -0.33 0.16 0.23 -0.04 3.68 3.70 1imlA16 PRO 49 HD3 -0.24 0.21 -0.26 -0.04 3.65 3.31 1imlA16 TYR 50 H -0.04 0.48 -0.01 -0.55 8.29 8.17 1imlA16 TYR 50 HA -0.10 0.05 0.46 -0.75 4.56 4.21 1imlA16 TYR 50 HB2 0.01 0.11 -0.29 -0.04 3.06 2.86 1imlA16 TYR 50 HB3 -0.00 -0.23 0.07 -0.04 2.98 2.77 1imlA16 TYR 50 HD2 -0.02 -0.21 -0.20 -0.04 7.15 6.69 1imlA16 TYR 50 HE2 0.06 0.07 -0.05 -0.04 6.85 6.88 1imlA16 CYS 51 H 0.14 0.03 0.10 -0.55 8.50 8.21 1imlA16 CYS 51 HA 0.06 0.14 0.44 -0.75 4.58 4.47 1imlA16 CYS 51 HB2 0.07 -0.23 -0.02 -0.04 2.97 2.75 1imlA16 CYS 51 HB3 0.07 0.22 -0.12 -0.04 2.97 3.11 1imlA16 ASN 52 H 0.04 0.47 0.43 -0.55 8.53 8.93 1imlA16 ASN 52 HA -0.12 0.03 0.13 -0.75 4.76 4.05 1imlA16 ASN 52 HB2 -0.04 0.12 -0.37 -0.04 2.88 2.55 1imlA16 ASN 52 HB3 0.07 0.01 0.11 -0.04 2.79 2.94 1imlA16 ASN 52 HD21 -0.05 0.08 -0.03 -0.04 7.03 6.99 1imlA16 ASN 52 HD22 -0.03 -0.07 0.02 -0.04 7.74 7.63 1imlA16 HIS 53 H 0.13 0.24 -0.05 -0.55 8.41 8.19 1imlA16 HIS 53 HA 0.06 -0.11 0.56 -0.75 4.63 4.39 1imlA16 HIS 53 HB2 0.03 0.02 -0.19 -0.04 3.26 3.07 1imlA16 HIS 53 HB3 0.03 0.04 -0.11 -0.04 3.20 3.12 1imlA16 HIS 53 HD2 0.03 -0.01 0.04 -0.04 6.97 6.99 1imlA16 HIS 53 HE1 0.06 0.01 -0.01 -0.04 7.75 7.77 1imlA16 PRO 54 HA 0.26 0.15 0.35 -0.51 4.44 4.69 1imlA16 PRO 54 HB2 0.07 0.06 -0.11 -0.04 2.28 2.26 1imlA16 PRO 54 HB3 0.12 0.09 0.06 -0.04 2.02 2.25 1imlA16 PRO 54 HG2 0.05 0.05 -0.02 -0.04 2.03 2.07 1imlA16 PRO 54 HG3 0.06 0.08 0.05 -0.04 2.03 2.18 1imlA16 PRO 54 HD2 0.06 0.01 0.11 -0.04 3.68 3.82 1imlA16 PRO 54 HD3 0.07 0.18 0.37 -0.04 3.65 4.22 1imlA16 CYS 55 H 0.06 0.16 -0.22 -0.55 8.50 7.95 1imlA16 CYS 55 HA -0.01 0.14 0.22 -0.75 4.58 4.17 1imlA16 CYS 55 HB2 0.05 -0.04 0.05 -0.04 2.97 2.99 1imlA16 CYS 55 HB3 0.01 0.05 -0.01 -0.04 2.97 2.97 1imlA16 TYR 56 H 0.04 0.31 -0.22 -0.55 8.29 7.87 1imlA16 TYR 56 HA -0.30 0.02 0.48 -0.75 4.56 4.00 1imlA16 TYR 56 HB2 -0.14 0.01 -0.08 -0.04 3.06 2.81 1imlA16 TYR 56 HB3 -0.22 0.24 0.07 -0.04 2.98 3.03 1imlA16 TYR 56 HD2 -0.31 0.02 -0.09 -0.04 7.15 6.73 1imlA16 TYR 56 HE2 -0.30 0.01 -0.10 -0.04 6.85 6.42 1imlA16 SER 57 H -0.21 0.08 -0.24 -0.55 8.46 7.55 1imlA16 SER 57 HA -0.27 0.13 0.16 -0.75 4.49 3.75 1imlA16 SER 57 HB2 -0.96 -0.03 0.16 -0.04 3.95 3.08 1imlA16 SER 57 HB3 -0.03 0.01 0.03 -0.04 3.93 3.90 1imlA16 ALA 58 H -0.11 0.17 -0.60 -0.55 8.40 7.31 1imlA16 ALA 58 HA -0.05 0.07 0.35 -0.75 4.34 3.96 1imlA16 ALA 58 HB3 -0.01 -0.03 -0.02 -0.04 1.41 1.30 1imlA16 MET 59 H -0.14 0.41 0.02 -0.55 8.47 8.21 1imlA16 MET 59 HA -0.11 0.10 0.67 -0.75 4.52 4.43 1imlA16 MET 59 HB2 -0.12 0.12 0.12 -0.04 2.15 2.23 1imlA16 MET 59 HB3 -0.05 -0.04 -0.10 -0.04 2.03 1.80 1imlA16 MET 59 HG2 -0.03 0.01 0.02 -0.04 2.63 2.58 1imlA16 MET 59 HG3 -0.04 -0.04 -0.05 -0.04 2.56 2.40 1imlA16 MET 59 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 1imlA16 PHE 60 H -0.16 0.40 0.02 -0.55 8.34 8.05 1imlA16 PHE 60 HA -0.30 -0.02 0.43 -0.75 4.62 3.98 1imlA16 PHE 60 HB2 -0.73 0.16 0.19 -0.04 3.15 2.73 1imlA16 PHE 60 HB3 -0.59 -0.00 0.09 -0.04 3.06 2.51 1imlA16 PHE 60 HD2 -0.24 -0.00 -0.08 -0.04 7.28 6.92 1imlA16 PHE 60 HE2 -0.10 -0.01 -0.03 -0.04 7.38 7.20 1imlA16 PHE 60 HZ -0.65 0.00 -0.02 -0.04 7.32 6.62 1imlA16 GLY 61 H -0.45 0.22 0.03 -0.55 8.43 7.70 1imlA16 GLY 61 HA2 -0.31 0.20 0.73 -0.51 4.01 4.12 1imlA16 GLY 61 HA3 -0.54 -0.03 0.28 -0.51 4.01 3.21 1imlA16 PRO 62 HA -0.30 -0.11 0.28 -0.51 4.44 3.80 1imlA16 PRO 62 HB2 -0.10 0.05 0.03 -0.04 2.28 2.22 1imlA16 PRO 62 HB3 -0.21 -0.03 0.02 -0.04 2.02 1.76 1imlA16 PRO 62 HG2 -0.03 0.05 0.03 -0.04 2.03 2.03 1imlA16 PRO 62 HG3 -0.02 -0.01 -0.01 -0.04 2.03 1.94 1imlA16 PRO 62 HD2 -0.15 0.22 -0.10 -0.04 3.68 3.61 1imlA16 PRO 62 HD3 -0.41 -0.05 -0.38 -0.04 3.65 2.77 1imlA16 LYS 63 H -0.13 0.01 0.14 -0.55 8.42 7.88 1imlA16 LYS 63 HA -0.13 -0.13 0.42 -0.75 4.32 3.72 1imlA16 LYS 63 HB2 -0.10 0.25 -0.02 -0.04 1.87 1.96 1imlA16 LYS 63 HB3 -0.10 -0.02 0.13 -0.04 1.79 1.77 1imlA16 LYS 63 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.38 1imlA16 LYS 63 HG3 -0.03 -0.05 0.06 -0.04 1.46 1.40 1imlA16 LYS 63 HD2 -0.11 -0.15 -0.43 -0.04 1.69 0.97 1imlA16 LYS 63 HD3 -0.05 0.03 -0.08 -0.04 1.68 1.54 1imlA16 LYS 63 HE2 -0.04 0.02 0.01 -0.04 2.99 2.93 1imlA16 LYS 63 HE3 -0.05 -0.01 0.06 -0.04 2.99 2.95 1imlA16 GLY 64 H -1.30 -0.05 -0.01 -0.55 8.43 6.53 1imlA16 GLY 64 HA2 -1.55 -0.12 0.28 -0.51 4.01 2.11 1imlA16 GLY 64 HA3 -0.46 0.23 0.64 -0.51 4.01 3.91 1imlA16 PHE 65 H -0.37 0.07 -0.08 -0.55 8.34 7.40 1imlA16 PHE 65 HA -0.07 0.15 0.37 -0.75 4.62 4.31 1imlA16 PHE 65 HB2 -0.05 0.32 -0.04 -0.04 3.15 3.34 1imlA16 PHE 65 HB3 0.18 -0.29 0.06 -0.04 3.06 2.97 1imlA16 PHE 65 HD2 0.01 -0.04 0.00 -0.04 7.28 7.21 1imlA16 PHE 65 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 1imlA16 PHE 65 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 1imlA16 GLY 66 H 0.47 0.06 0.07 -0.55 8.43 8.48 1imlA16 GLY 66 HA2 -0.29 0.23 0.73 -0.51 4.01 4.17 1imlA16 GLY 66 HA3 -0.10 -0.04 0.36 -0.51 4.01 3.71 1imlA16 ARG 67 H -0.03 0.01 0.14 -0.55 8.46 8.03 1imlA16 ARG 67 HA -0.01 0.26 0.85 -0.75 4.34 4.68 1imlA16 ARG 67 HB2 -0.12 -0.20 0.18 -0.04 1.90 1.72 1imlA16 ARG 67 HB3 -0.08 0.14 -0.02 -0.04 1.80 1.81 1imlA16 ARG 67 HG2 -0.04 0.09 -0.07 -0.04 1.67 1.61 1imlA16 ARG 67 HG3 -0.05 -0.07 -0.06 -0.04 1.67 1.45 1imlA16 ARG 67 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.14 1imlA16 ARG 67 HD3 -0.05 -0.03 0.00 -0.04 3.22 3.10 1imlA16 GLY 68 H -0.33 0.00 0.12 -0.55 8.43 7.68 1imlA16 GLY 68 HA2 -0.71 -0.02 0.47 -0.51 4.01 3.24 1imlA16 GLY 68 HA3 -0.54 0.13 0.71 -0.51 4.01 3.81 1imlA16 GLY 69 H -0.23 0.11 0.17 -0.55 8.43 7.93 1imlA16 GLY 69 HA2 -0.09 0.11 0.49 -0.51 4.01 4.02 1imlA16 GLY 69 HA3 -0.09 -0.01 0.35 -0.51 4.01 3.75 1imlA16 ALA 70 H -0.05 0.04 0.13 -0.55 8.40 7.98 1imlA16 ALA 70 HA -0.02 0.01 0.29 -0.75 4.34 3.86 1imlA16 ALA 70 HB3 -0.03 0.01 -0.09 -0.04 1.41 1.26 1imlA16 GLU 71 H -0.01 0.10 0.15 -0.55 8.60 8.29 1imlA16 GLU 71 HA 0.01 0.26 0.86 -0.75 4.29 4.65 1imlA16 GLU 71 HB2 0.01 -0.00 0.05 -0.04 2.09 2.10 1imlA16 GLU 71 HB3 -0.00 0.02 -0.08 -0.04 1.99 1.89 1imlA16 GLU 71 HG2 0.01 -0.00 -0.25 -0.04 2.34 2.06 1imlA16 GLU 71 HG3 0.01 0.03 -0.06 -0.04 2.34 2.27 1imlA16 SER 72 H 0.03 0.16 0.11 -0.55 8.46 8.21 1imlA16 SER 72 HA 0.05 0.04 0.39 -0.75 4.49 4.21 1imlA16 SER 72 HB2 0.05 0.14 0.10 -0.04 3.95 4.19 1imlA16 SER 72 HB3 0.06 0.05 0.04 -0.04 3.93 4.04 1imlA16 HIS 73 H 0.08 0.39 0.33 -0.55 8.41 8.67 1imlA16 HIS 73 HA 0.06 0.03 0.45 -0.75 4.63 4.41 1imlA16 HIS 73 HB2 0.02 0.12 -0.18 -0.04 3.26 3.18 1imlA16 HIS 73 HB3 0.02 -0.04 0.04 -0.04 3.20 3.18 1imlA16 HIS 73 HD2 0.05 0.03 -0.04 -0.04 6.97 6.97 1imlA16 HIS 73 HE1 -0.00 -0.00 -0.07 -0.04 7.75 7.63 1imlA16 THR 74 H -0.06 0.11 -0.05 -0.55 8.28 7.74 1imlA16 THR 74 HA -0.18 0.17 0.79 -0.75 4.39 4.41 1imlA16 THR 74 HB -0.04 0.12 -0.20 -0.04 4.32 4.16 1imlA16 THR 74 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.06 1imlA16 PHE 75 H 0.00 0.24 0.04 -0.55 8.34 8.07 1imlA16 PHE 75 HA -0.04 0.02 0.39 -0.75 4.62 4.23 1imlA16 PHE 75 HB2 -0.08 0.03 -0.27 -0.04 3.15 2.78 1imlA16 PHE 75 HB3 -0.07 -0.01 0.22 -0.04 3.06 3.15 1imlA16 PHE 75 HD2 -0.01 0.13 -0.16 -0.04 7.28 7.20 1imlA16 PHE 75 HE2 0.00 0.16 -0.26 -0.04 7.38 7.24 1imlA16 PHE 75 HZ 0.08 -0.21 -0.01 -0.04 7.32 7.14 1imlA16 LYS 76 H 0.17 0.61 0.37 -0.55 8.42 9.01 1imlA16 LYS 76 HA 0.06 0.10 0.54 -0.75 4.32 4.27 1imlA16 LYS 76 HB2 0.08 -0.06 0.14 -0.04 1.87 1.99 1imlA16 LYS 76 HB3 0.03 0.10 0.12 -0.04 1.79 1.99 1imlA16 LYS 76 HG2 0.01 0.00 0.07 -0.04 1.46 1.50 1imlA16 LYS 76 HG3 0.00 -0.00 0.05 -0.04 1.46 1.47 1imlA16 LYS 76 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1imlA16 LYS 76 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1imlA16 LYS 76 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1imlA16 LYS 76 HE3 -0.00 0.03 0.04 -0.04 2.99 3.02