============================================================================= 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 20.758 5.258 -3.674 -99.200 -91.000 PHE 12 1.000 15.975 11.946 1.624 -99.200 -91.000 TRP 23 1.040 5.785 3.147 0.452 -99.200 -91.000 TRP6 23 1.020 4.631 1.108 0.217 -99.200 -91.000 HIS 24 0.900 12.485 1.141 -4.170 -99.200 -91.000 HIS 42 0.900 0.954 5.409 -0.971 -99.200 -91.000 HIS 45 0.900 -4.465 -5.879 3.074 -99.200 -91.000 TYR 50 0.840 -4.304 -2.762 -3.065 -99.200 -91.000 HIS 53 0.900 -11.770 5.630 1.110 -99.200 -91.000 TYR 56 0.840 -6.174 0.606 3.238 -99.200 -91.000 PHE 60 1.000 -6.990 -4.470 1.338 -99.200 -91.000 PHE 65 1.000 -12.935 7.297 18.208 -99.200 -91.000 HIS 73 0.900 -1.241 -5.736 32.605 -99.200 -91.000 PHE 75 1.000 -0.169 -3.374 39.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA15 PRO 1 HA -0.14 -0.11 0.23 -0.51 4.44 3.91 1imlA15 PRO 1 HB2 -0.09 0.00 0.20 -0.04 2.28 2.35 1imlA15 PRO 1 HB3 -0.11 -0.01 0.07 -0.04 2.02 1.93 1imlA15 PRO 1 HG2 -0.04 -0.01 0.05 -0.04 2.03 1.98 1imlA15 PRO 1 HG3 -0.05 -0.01 0.04 -0.04 2.03 1.97 1imlA15 PRO 1 HD2 -0.06 0.00 -0.01 -0.04 3.68 3.57 1imlA15 PRO 1 HD3 -0.05 0.01 0.02 -0.04 3.65 3.59 1imlA15 LYS 2 H -0.19 0.21 0.17 -0.55 8.42 8.05 1imlA15 LYS 2 HA -0.13 0.06 0.95 -0.75 4.32 4.44 1imlA15 LYS 2 HB2 -0.11 -0.01 -0.18 -0.04 1.87 1.53 1imlA15 LYS 2 HB3 -0.15 -0.00 0.01 -0.04 1.79 1.61 1imlA15 LYS 2 HG2 -0.09 0.05 -0.03 -0.04 1.46 1.36 1imlA15 LYS 2 HG3 -0.07 -0.03 -0.04 -0.04 1.46 1.28 1imlA15 LYS 2 HD2 -0.06 -0.03 -0.09 -0.04 1.69 1.46 1imlA15 LYS 2 HD3 -0.08 -0.02 -0.08 -0.04 1.68 1.46 1imlA15 LYS 2 HE2 -0.05 0.03 -0.15 -0.04 2.99 2.78 1imlA15 LYS 2 HE3 -0.04 -0.02 -0.12 -0.04 2.99 2.76 1imlA15 CYS 3 H -0.14 0.47 0.23 -0.55 8.50 8.51 1imlA15 CYS 3 HA -0.40 0.39 0.53 -0.75 4.58 4.35 1imlA15 CYS 3 HB2 -0.53 0.05 0.00 -0.04 2.97 2.45 1imlA15 CYS 3 HB3 0.04 -0.26 0.23 -0.04 2.97 2.94 1imlA15 PRO 4 HA -0.23 0.10 0.33 -0.51 4.44 4.12 1imlA15 PRO 4 HB2 -0.42 0.07 0.00 -0.04 2.28 1.89 1imlA15 PRO 4 HB3 -0.42 0.00 0.09 -0.04 2.02 1.65 1imlA15 PRO 4 HG2 -3.74 -0.01 -0.03 -0.04 2.03 -1.79 1imlA15 PRO 4 HG3 -1.12 0.06 0.07 -0.04 2.03 1.00 1imlA15 PRO 4 HD2 -1.13 -0.09 0.18 -0.04 3.68 2.60 1imlA15 PRO 4 HD3 -1.02 0.62 0.45 -0.04 3.65 3.67 1imlA15 LYS 5 H 0.03 -0.10 -0.36 -0.55 8.42 7.43 1imlA15 LYS 5 HA 0.19 0.36 0.58 -0.75 4.32 4.69 1imlA15 LYS 5 HB2 0.43 -0.13 0.10 -0.04 1.87 2.23 1imlA15 LYS 5 HB3 0.19 -0.05 0.05 -0.04 1.79 1.94 1imlA15 LYS 5 HG2 0.17 0.11 0.14 -0.04 1.46 1.84 1imlA15 LYS 5 HG3 0.27 -0.05 0.03 -0.04 1.46 1.67 1imlA15 LYS 5 HD2 0.01 0.06 0.09 -0.04 1.69 1.81 1imlA15 LYS 5 HD3 0.08 -0.11 -0.05 -0.04 1.68 1.56 1imlA15 LYS 5 HE2 0.10 -0.12 -0.08 -0.04 2.99 2.85 1imlA15 LYS 5 HE3 0.06 0.03 -0.05 -0.04 2.99 2.99 1imlA15 CYS 6 H 0.13 -0.07 0.05 -0.55 8.50 8.06 1imlA15 CYS 6 HA 0.06 0.24 0.55 -0.75 4.58 4.67 1imlA15 CYS 6 HB2 0.05 0.06 -0.00 -0.04 2.97 3.04 1imlA15 CYS 6 HB3 0.10 0.00 -0.02 -0.04 2.97 3.01 1imlA15 ASP 7 H 0.03 0.12 -0.04 -0.55 8.40 7.96 1imlA15 ASP 7 HA -0.02 0.15 0.31 -0.75 4.63 4.33 1imlA15 ASP 7 HB2 0.00 0.16 0.27 -0.04 2.71 3.11 1imlA15 ASP 7 HB3 -0.01 -0.07 0.09 -0.04 2.70 2.66 1imlA15 LYS 8 H 0.10 0.01 0.16 -0.55 8.42 8.14 1imlA15 LYS 8 HA 0.03 0.26 0.79 -0.75 4.32 4.65 1imlA15 LYS 8 HB2 0.27 -0.10 -0.05 -0.04 1.87 1.94 1imlA15 LYS 8 HB3 0.07 -0.04 0.17 -0.04 1.79 1.95 1imlA15 LYS 8 HG2 0.03 0.08 -0.41 -0.04 1.46 1.12 1imlA15 LYS 8 HG3 -0.05 -0.02 -0.06 -0.04 1.46 1.29 1imlA15 LYS 8 HD2 0.01 -0.03 0.15 -0.04 1.69 1.78 1imlA15 LYS 8 HD3 0.00 0.11 0.02 -0.04 1.68 1.77 1imlA15 LYS 8 HE2 -0.01 -0.03 0.05 -0.04 2.99 2.96 1imlA15 LYS 8 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 1imlA15 GLU 9 H 0.03 0.20 0.17 -0.55 8.60 8.45 1imlA15 GLU 9 HA -0.04 0.20 1.07 -0.75 4.29 4.76 1imlA15 GLU 9 HB2 -0.11 0.06 -0.19 -0.04 2.09 1.81 1imlA15 GLU 9 HB3 -0.07 0.11 0.10 -0.04 1.99 2.08 1imlA15 GLU 9 HG2 -0.04 -0.08 0.12 -0.04 2.34 2.30 1imlA15 GLU 9 HG3 -0.10 0.01 -0.02 -0.04 2.34 2.19 1imlA15 VAL 10 H -0.08 0.54 -0.02 -0.55 8.24 8.14 1imlA15 VAL 10 HA 0.29 0.06 -0.02 -0.75 4.13 3.70 1imlA15 VAL 10 HB -0.16 -0.03 -0.25 -0.04 2.12 1.64 1imlA15 VAL 10 HG13 -0.06 0.04 -0.28 -0.04 0.97 0.63 1imlA15 VAL 10 HG23 -0.74 -0.03 -0.49 -0.04 0.95 -0.36 1imlA15 TYR 11 H 0.26 0.12 0.12 -0.55 8.29 8.24 1imlA15 TYR 11 HA 0.09 0.11 0.70 -0.75 4.56 4.69 1imlA15 TYR 11 HB2 0.08 0.03 0.10 -0.04 3.06 3.23 1imlA15 TYR 11 HB3 0.09 -0.07 -0.13 -0.04 2.98 2.83 1imlA15 TYR 11 HD2 0.06 -0.06 0.06 -0.04 7.15 7.17 1imlA15 TYR 11 HE2 0.03 0.01 0.01 -0.04 6.85 6.86 1imlA15 PHE 12 H 0.45 0.15 0.06 -0.55 8.34 8.45 1imlA15 PHE 12 HA 0.08 0.14 -0.07 -0.75 4.62 4.01 1imlA15 PHE 12 HB2 0.10 0.04 0.16 -0.04 3.15 3.42 1imlA15 PHE 12 HB3 0.08 -0.13 0.24 -0.04 3.06 3.20 1imlA15 PHE 12 HD2 0.04 0.00 -0.05 -0.04 7.28 7.24 1imlA15 PHE 12 HE2 0.02 0.02 -0.02 -0.04 7.38 7.36 1imlA15 PHE 12 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1imlA15 ALA 13 H 0.32 0.11 0.10 -0.55 8.40 8.39 1imlA15 ALA 13 HA 0.21 0.09 -0.14 -0.75 4.34 3.74 1imlA15 ALA 13 HB3 0.10 0.01 0.12 -0.04 1.41 1.60 1imlA15 GLU 14 H 0.16 0.13 -0.88 -0.55 8.60 7.47 1imlA15 GLU 14 HA 0.08 0.11 0.63 -0.75 4.29 4.36 1imlA15 GLU 14 HB2 0.20 0.17 -0.03 -0.04 2.09 2.39 1imlA15 GLU 14 HB3 0.17 -0.14 0.21 -0.04 1.99 2.19 1imlA15 GLU 14 HG2 0.07 0.05 -0.06 -0.04 2.34 2.35 1imlA15 GLU 14 HG3 0.10 -0.09 -0.18 -0.04 2.34 2.13 1imlA15 ARG 15 H 0.05 0.32 -0.09 -0.55 8.46 8.18 1imlA15 ARG 15 HA 0.02 0.32 0.73 -0.75 4.34 4.65 1imlA15 ARG 15 HB2 -0.12 -0.13 -0.07 -0.04 1.90 1.54 1imlA15 ARG 15 HB3 -0.14 0.11 -0.03 -0.04 1.80 1.70 1imlA15 ARG 15 HG2 -0.08 0.03 -0.03 -0.04 1.67 1.55 1imlA15 ARG 15 HG3 -0.11 -0.11 -0.37 -0.04 1.67 1.03 1imlA15 ARG 15 HD2 -0.97 -0.07 -0.02 -0.04 3.22 2.12 1imlA15 ARG 15 HD3 -0.67 -0.08 -0.09 -0.04 3.22 2.34 1imlA15 VAL 16 H 0.08 0.30 0.25 -0.55 8.24 8.32 1imlA15 VAL 16 HA 0.03 0.09 0.38 -0.75 4.13 3.88 1imlA15 VAL 16 HB -0.02 0.10 0.15 -0.04 2.12 2.31 1imlA15 VAL 16 HG13 -0.02 0.00 -0.28 -0.04 0.97 0.64 1imlA15 VAL 16 HG23 -0.14 -0.00 -0.22 -0.04 0.95 0.55 1imlA15 THR 17 H 0.09 0.22 0.15 -0.55 8.28 8.20 1imlA15 THR 17 HA 0.24 0.22 0.89 -0.75 4.39 4.99 1imlA15 THR 17 HB 0.05 0.00 0.06 -0.04 4.32 4.39 1imlA15 THR 17 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 1imlA15 SER 18 H 0.29 0.58 0.11 -0.55 8.46 8.89 1imlA15 SER 18 HA 0.09 -0.01 0.44 -0.75 4.49 4.25 1imlA15 SER 18 HB2 0.26 0.32 -0.11 -0.04 3.95 4.38 1imlA15 SER 18 HB3 0.59 -0.00 -0.11 -0.04 3.93 4.36 1imlA15 LEU 19 H 0.03 0.20 0.14 -0.55 8.37 8.20 1imlA15 LEU 19 HA 0.02 0.05 0.30 -0.75 4.35 3.97 1imlA15 LEU 19 HB2 0.16 0.21 -0.19 -0.04 1.64 1.77 1imlA15 LEU 19 HB3 0.04 0.05 0.17 -0.04 1.64 1.86 1imlA15 LEU 19 HG 0.08 0.05 -0.01 -0.04 1.64 1.72 1imlA15 LEU 19 HD13 -0.03 0.03 0.06 -0.04 0.93 0.94 1imlA15 LEU 19 HD23 0.08 -0.02 -0.21 -0.04 0.89 0.69 1imlA15 GLY 20 H 0.05 -0.00 -0.39 -0.55 8.43 7.54 1imlA15 GLY 20 HA2 -0.00 -0.03 0.19 -0.51 4.01 3.67 1imlA15 GLY 20 HA3 -0.01 0.09 0.37 -0.51 4.01 3.95 1imlA15 LYS 21 H -0.01 0.38 -0.34 -0.55 8.42 7.90 1imlA15 LYS 21 HA -0.14 0.08 0.61 -0.75 4.32 4.11 1imlA15 LYS 21 HB2 -0.43 0.04 0.10 -0.04 1.87 1.54 1imlA15 LYS 21 HB3 -0.27 -0.02 0.24 -0.04 1.79 1.71 1imlA15 LYS 21 HG2 -0.11 -0.04 -0.70 -0.04 1.46 0.57 1imlA15 LYS 21 HG3 -0.18 -0.02 -0.04 -0.04 1.46 1.18 1imlA15 LYS 21 HD2 -0.15 -0.03 0.06 -0.04 1.69 1.53 1imlA15 LYS 21 HD3 -0.10 0.09 -0.01 -0.04 1.68 1.63 1imlA15 LYS 21 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.86 1imlA15 LYS 21 HE3 -0.12 -0.02 -0.01 -0.04 2.99 2.80 1imlA15 ASP 22 H -0.22 0.04 0.18 -0.55 8.40 7.84 1imlA15 ASP 22 HA 0.04 0.23 0.92 -0.75 4.63 5.07 1imlA15 ASP 22 HB2 -0.17 -0.10 -0.11 -0.04 2.71 2.28 1imlA15 ASP 22 HB3 -0.08 0.05 0.08 -0.04 2.70 2.71 1imlA15 TRP 23 H 0.20 0.59 0.37 -0.55 7.97 8.59 1imlA15 TRP 23 HA -0.26 0.04 0.82 -0.75 4.62 4.48 1imlA15 TRP 23 HB2 -0.11 0.02 -0.23 -0.04 3.23 2.87 1imlA15 TRP 23 HB3 -0.12 -0.06 -0.06 -0.04 3.23 2.96 1imlA15 TRP 23 HD1 -0.02 0.12 -0.37 -0.04 7.22 6.91 1imlA15 TRP 23 HE1 0.08 0.07 -0.05 -0.04 10.20 10.26 1imlA15 TRP 23 HE3 -0.06 -0.11 -0.05 -0.04 7.59 7.33 1imlA15 TRP 23 HZ2 0.06 -0.06 -0.20 -0.04 7.44 7.20 1imlA15 TRP 23 HZ3 -0.01 0.35 -0.12 -0.04 7.13 7.32 1imlA15 TRP 23 HH2 0.04 -0.10 -0.32 -0.04 7.19 6.77 1imlA15 HIS 24 H -0.00 0.04 0.13 -0.55 8.41 8.03 1imlA15 HIS 24 HA 0.08 0.44 0.76 -0.75 4.63 5.15 1imlA15 HIS 24 HB2 0.07 -0.08 0.12 -0.04 3.26 3.34 1imlA15 HIS 24 HB3 0.05 0.06 0.13 -0.04 3.20 3.39 1imlA15 HIS 24 HD2 0.06 0.08 -0.12 -0.04 6.97 6.94 1imlA15 HIS 24 HE1 -0.00 -0.12 -0.16 -0.04 7.75 7.43 1imlA15 ARG 25 H 0.13 0.48 0.27 -0.55 8.46 8.78 1imlA15 ARG 25 HA -0.00 0.07 0.20 -0.75 4.34 3.86 1imlA15 ARG 25 HB2 0.04 0.08 -0.02 -0.04 1.90 1.96 1imlA15 ARG 25 HB3 0.04 -0.03 0.16 -0.04 1.80 1.92 1imlA15 ARG 25 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.59 1imlA15 ARG 25 HG3 -0.01 -0.00 -0.08 -0.04 1.67 1.53 1imlA15 ARG 25 HD2 -0.00 -0.06 -0.02 -0.04 3.22 3.09 1imlA15 ARG 25 HD3 -0.01 0.00 -0.07 -0.04 3.22 3.09 1imlA15 PRO 26 HA -0.01 0.12 0.35 -0.51 4.44 4.39 1imlA15 PRO 26 HB2 0.01 0.05 -0.16 -0.04 2.28 2.15 1imlA15 PRO 26 HB3 0.01 0.04 0.04 -0.04 2.02 2.06 1imlA15 PRO 26 HG2 0.04 0.00 -0.01 -0.04 2.03 2.02 1imlA15 PRO 26 HG3 0.02 0.06 0.04 -0.04 2.03 2.10 1imlA15 PRO 26 HD2 0.11 -0.06 0.09 -0.04 3.68 3.78 1imlA15 PRO 26 HD3 0.04 0.14 0.15 -0.04 3.65 3.94 1imlA15 CYS 27 H 0.09 0.02 -0.53 -0.55 8.50 7.53 1imlA15 CYS 27 HA 0.04 0.07 0.35 -0.75 4.58 4.29 1imlA15 CYS 27 HB2 0.19 0.05 0.12 -0.04 2.97 3.28 1imlA15 CYS 27 HB3 0.16 -0.01 -0.09 -0.04 2.97 2.99 1imlA15 LEU 28 H -0.09 0.37 -0.28 -0.55 8.37 7.83 1imlA15 LEU 28 HA -0.38 -0.03 0.28 -0.75 4.35 3.47 1imlA15 LEU 28 HB2 -0.38 0.06 0.02 -0.04 1.64 1.30 1imlA15 LEU 28 HB3 -0.33 0.10 0.12 -0.04 1.64 1.49 1imlA15 LEU 28 HG -0.94 -0.10 -0.24 -0.04 1.64 0.32 1imlA15 LEU 28 HD13 -1.68 -0.03 -0.15 -0.04 0.93 -0.97 1imlA15 LEU 28 HD23 -0.82 0.00 -0.16 -0.04 0.89 -0.13 1imlA15 LYS 29 H -0.20 0.34 0.33 -0.55 8.42 8.33 1imlA15 LYS 29 HA -0.13 0.08 0.87 -0.75 4.32 4.39 1imlA15 LYS 29 HB2 -0.08 -0.02 -0.26 -0.04 1.87 1.47 1imlA15 LYS 29 HB3 -0.08 0.08 -0.38 -0.04 1.79 1.37 1imlA15 LYS 29 HG2 -0.09 0.17 0.06 -0.04 1.46 1.56 1imlA15 LYS 29 HG3 -0.09 -0.07 -0.34 -0.04 1.46 0.92 1imlA15 LYS 29 HD2 -0.04 -0.02 -0.16 -0.04 1.69 1.42 1imlA15 LYS 29 HD3 -0.03 0.10 -0.06 -0.04 1.68 1.64 1imlA15 LYS 29 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.83 1imlA15 LYS 29 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.82 1imlA15 CYS 30 H -0.08 0.73 0.16 -0.55 8.50 8.77 1imlA15 CYS 30 HA -0.20 0.10 0.42 -0.75 4.58 4.16 1imlA15 CYS 30 HB2 0.01 0.17 0.13 -0.04 2.97 3.24 1imlA15 CYS 30 HB3 -0.00 -0.27 0.23 -0.04 2.97 2.89 1imlA15 GLU 31 H -0.87 0.56 0.29 -0.55 8.60 8.03 1imlA15 GLU 31 HA -0.12 0.14 0.12 -0.75 4.29 3.68 1imlA15 GLU 31 HB2 -0.90 0.18 0.21 -0.04 2.09 1.54 1imlA15 GLU 31 HB3 -0.10 0.01 0.24 -0.04 1.99 2.10 1imlA15 GLU 31 HG2 -0.17 0.03 -0.06 -0.04 2.34 2.10 1imlA15 GLU 31 HG3 -0.07 0.02 0.06 -0.04 2.34 2.31 1imlA15 LYS 32 H 0.03 -0.17 -0.62 -0.55 8.42 7.11 1imlA15 LYS 32 HA 0.19 0.30 0.82 -0.75 4.32 4.87 1imlA15 LYS 32 HB2 0.63 -0.09 -0.10 -0.04 1.87 2.27 1imlA15 LYS 32 HB3 0.19 -0.06 0.03 -0.04 1.79 1.90 1imlA15 LYS 32 HG2 0.21 0.12 -0.07 -0.04 1.46 1.67 1imlA15 LYS 32 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.38 1imlA15 LYS 32 HD2 0.07 -0.02 0.01 -0.04 1.69 1.71 1imlA15 LYS 32 HD3 0.05 0.07 0.07 -0.04 1.68 1.84 1imlA15 LYS 32 HE2 -0.05 0.05 -0.01 -0.04 2.99 2.94 1imlA15 LYS 32 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 1imlA15 CYS 33 H 0.08 -0.11 0.12 -0.55 8.50 8.03 1imlA15 CYS 33 HA 0.03 0.32 0.89 -0.75 4.58 5.06 1imlA15 CYS 33 HB2 0.03 0.08 0.07 -0.04 2.97 3.11 1imlA15 CYS 33 HB3 0.05 0.01 -0.07 -0.04 2.97 2.91 1imlA15 GLY 34 H 0.01 0.04 0.13 -0.55 8.43 8.06 1imlA15 GLY 34 HA2 -0.03 0.23 0.24 -0.51 4.01 3.94 1imlA15 GLY 34 HA3 -0.00 0.09 0.25 -0.51 4.01 3.83 1imlA15 LYS 35 H -0.01 -0.10 0.01 -0.55 8.42 7.77 1imlA15 LYS 35 HA -0.01 0.20 0.79 -0.75 4.32 4.55 1imlA15 LYS 35 HB2 0.01 -0.05 -0.03 -0.04 1.87 1.75 1imlA15 LYS 35 HB3 -0.00 0.02 0.04 -0.04 1.79 1.81 1imlA15 LYS 35 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1imlA15 LYS 35 HG3 -0.01 0.01 0.11 -0.04 1.46 1.53 1imlA15 LYS 35 HD2 -0.00 0.09 0.01 -0.04 1.69 1.75 1imlA15 LYS 35 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 1imlA15 LYS 35 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 1imlA15 LYS 35 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1imlA15 THR 36 H -0.02 0.12 0.17 -0.55 8.28 8.00 1imlA15 THR 36 HA -0.07 0.14 0.67 -0.75 4.39 4.38 1imlA15 THR 36 HB -0.03 -0.06 0.06 -0.04 4.32 4.25 1imlA15 THR 36 HG23 -0.05 0.06 0.05 -0.04 1.22 1.24 1imlA15 LEU 37 H -0.12 0.60 0.29 -0.55 8.37 8.60 1imlA15 LEU 37 HA -0.05 0.07 0.76 -0.75 4.35 4.38 1imlA15 LEU 37 HB2 -0.30 0.18 -0.20 -0.04 1.64 1.28 1imlA15 LEU 37 HB3 -0.11 -0.13 -0.17 -0.04 1.64 1.19 1imlA15 LEU 37 HG -0.12 0.05 -0.14 -0.04 1.64 1.39 1imlA15 LEU 37 HD13 -0.20 -0.02 -0.46 -0.04 0.93 0.21 1imlA15 LEU 37 HD23 -0.00 -0.03 -0.34 -0.04 0.89 0.47 1imlA15 THR 38 H -0.02 0.02 0.03 -0.55 8.28 7.76 1imlA15 THR 38 HA -0.04 0.21 0.29 -0.75 4.39 4.11 1imlA15 THR 38 HB 0.01 -0.12 -0.06 -0.04 4.32 4.10 1imlA15 THR 38 HG23 -0.00 0.03 0.06 -0.04 1.22 1.27 1imlA15 SER 39 H -0.01 0.15 0.13 -0.55 8.46 8.18 1imlA15 SER 39 HA -0.01 0.13 0.20 -0.75 4.49 4.06 1imlA15 SER 39 HB2 0.01 0.05 0.16 -0.04 3.95 4.12 1imlA15 SER 39 HB3 0.01 -0.06 0.20 -0.04 3.93 4.04 1imlA15 GLY 40 H 0.02 0.04 -0.09 -0.55 8.43 7.86 1imlA15 GLY 40 HA2 0.04 0.21 0.76 -0.51 4.01 4.50 1imlA15 GLY 40 HA3 0.01 0.04 0.27 -0.51 4.01 3.82 1imlA15 GLY 41 H 0.09 0.22 -0.12 -0.55 8.43 8.08 1imlA15 GLY 41 HA2 -0.00 0.26 0.85 -0.51 4.01 4.60 1imlA15 GLY 41 HA3 0.02 -0.04 0.33 -0.51 4.01 3.81 1imlA15 HIS 42 H 0.10 0.01 -0.01 -0.55 8.41 7.97 1imlA15 HIS 42 HA -0.07 0.13 0.90 -0.75 4.63 4.84 1imlA15 HIS 42 HB2 -0.18 -0.09 0.13 -0.04 3.26 3.08 1imlA15 HIS 42 HB3 -0.16 -0.07 -0.16 -0.04 3.20 2.76 1imlA15 HIS 42 HD2 -0.52 -0.06 -0.23 -0.04 6.97 6.11 1imlA15 HIS 42 HE1 -0.25 0.19 -0.12 -0.04 7.75 7.53 1imlA15 ALA 43 H -0.01 0.31 0.27 -0.55 8.40 8.42 1imlA15 ALA 43 HA -0.42 0.02 0.24 -0.75 4.34 3.43 1imlA15 ALA 43 HB3 -0.69 0.06 -0.06 -0.04 1.41 0.68 1imlA15 GLU 44 H -0.04 0.17 0.04 -0.55 8.60 8.22 1imlA15 GLU 44 HA 0.28 0.22 0.50 -0.75 4.29 4.53 1imlA15 GLU 44 HB2 0.61 0.01 -0.37 -0.04 2.09 2.30 1imlA15 GLU 44 HB3 0.61 -0.02 -0.25 -0.04 1.99 2.29 1imlA15 GLU 44 HG2 0.33 0.06 -0.11 -0.04 2.34 2.58 1imlA15 GLU 44 HG3 0.14 -0.03 0.09 -0.04 2.34 2.50 1imlA15 HIS 45 H 0.36 0.74 -0.05 -0.55 8.41 8.91 1imlA15 HIS 45 HA -0.10 0.13 0.84 -0.75 4.63 4.75 1imlA15 HIS 45 HB2 -0.79 -0.02 -0.19 -0.04 3.26 2.21 1imlA15 HIS 45 HB3 -0.30 0.09 0.12 -0.04 3.20 3.07 1imlA15 HIS 45 HD2 -0.14 0.01 -0.07 -0.04 6.97 6.73 1imlA15 HIS 45 HE1 -0.16 0.01 0.00 -0.04 7.75 7.56 1imlA15 GLU 46 H -0.30 0.21 0.12 -0.55 8.60 8.08 1imlA15 GLU 46 HA -0.14 0.04 0.26 -0.75 4.29 3.69 1imlA15 GLU 46 HB2 -0.47 -0.05 -0.25 -0.04 2.09 1.28 1imlA15 GLU 46 HB3 -0.10 0.19 0.04 -0.04 1.99 2.08 1imlA15 GLU 46 HG2 -0.04 0.02 0.06 -0.04 2.34 2.33 1imlA15 GLU 46 HG3 -0.06 0.03 0.12 -0.04 2.34 2.38 1imlA15 GLY 47 H 0.05 0.02 -0.38 -0.55 8.43 7.58 1imlA15 GLY 47 HA2 0.06 -0.10 0.20 -0.51 4.01 3.67 1imlA15 GLY 47 HA3 0.04 0.35 0.58 -0.51 4.01 4.48 1imlA15 LYS 48 H 0.16 0.34 -0.67 -0.55 8.42 7.69 1imlA15 LYS 48 HA 0.13 0.16 0.85 -0.75 4.32 4.70 1imlA15 LYS 48 HB2 0.29 -0.03 0.23 -0.04 1.87 2.33 1imlA15 LYS 48 HB3 0.02 -0.02 0.15 -0.04 1.79 1.91 1imlA15 LYS 48 HG2 0.10 0.05 -0.10 -0.04 1.46 1.46 1imlA15 LYS 48 HG3 0.16 0.09 0.07 -0.04 1.46 1.73 1imlA15 LYS 48 HD2 0.13 -0.03 0.05 -0.04 1.69 1.79 1imlA15 LYS 48 HD3 0.09 -0.04 0.06 -0.04 1.68 1.75 1imlA15 LYS 48 HE2 0.07 0.09 0.02 -0.04 2.99 3.12 1imlA15 LYS 48 HE3 0.06 -0.05 0.03 -0.04 2.99 2.99 1imlA15 PRO 49 HA 0.08 0.15 0.45 -0.51 4.44 4.61 1imlA15 PRO 49 HB2 -0.33 -0.02 -0.04 -0.04 2.28 1.85 1imlA15 PRO 49 HB3 -0.64 -0.04 -0.06 -0.04 2.02 1.23 1imlA15 PRO 49 HG2 -0.25 0.00 0.15 -0.04 2.03 1.89 1imlA15 PRO 49 HG3 -0.71 -0.02 -0.03 -0.04 2.03 1.23 1imlA15 PRO 49 HD2 0.04 0.11 0.29 -0.04 3.68 4.08 1imlA15 PRO 49 HD3 0.41 0.37 -0.04 -0.04 3.65 4.35 1imlA15 TYR 50 H 0.10 0.11 0.25 -0.55 8.29 8.21 1imlA15 TYR 50 HA 0.06 -0.13 0.60 -0.75 4.56 4.34 1imlA15 TYR 50 HB2 0.22 0.15 -0.28 -0.04 3.06 3.11 1imlA15 TYR 50 HB3 0.20 -0.06 -0.19 -0.04 2.98 2.88 1imlA15 TYR 50 HD2 0.20 -0.10 -0.09 -0.04 7.15 7.11 1imlA15 TYR 50 HE2 0.19 0.07 -0.22 -0.04 6.85 6.83 1imlA15 CYS 51 H 0.22 0.05 0.11 -0.55 8.50 8.33 1imlA15 CYS 51 HA 0.08 0.16 0.41 -0.75 4.58 4.48 1imlA15 CYS 51 HB2 0.14 -0.23 0.00 -0.04 2.97 2.84 1imlA15 CYS 51 HB3 0.10 0.20 -0.16 -0.04 2.97 3.08 1imlA15 ASN 52 H 0.04 0.55 0.40 -0.55 8.53 8.98 1imlA15 ASN 52 HA -0.10 0.05 0.09 -0.75 4.76 4.05 1imlA15 ASN 52 HB2 -0.01 0.24 -0.05 -0.04 2.88 3.01 1imlA15 ASN 52 HB3 0.07 -0.02 0.07 -0.04 2.79 2.88 1imlA15 ASN 52 HD21 -0.12 -0.06 -0.02 -0.04 7.03 6.79 1imlA15 ASN 52 HD22 -0.07 -0.03 -0.13 -0.04 7.74 7.47 1imlA15 HIS 53 H 0.13 0.19 -0.13 -0.55 8.41 8.06 1imlA15 HIS 53 HA 0.07 -0.09 0.45 -0.75 4.63 4.31 1imlA15 HIS 53 HB2 0.03 -0.01 -0.21 -0.04 3.26 3.03 1imlA15 HIS 53 HB3 0.03 0.04 -0.12 -0.04 3.20 3.11 1imlA15 HIS 53 HD2 0.02 -0.01 0.06 -0.04 6.97 7.00 1imlA15 HIS 53 HE1 0.06 -0.01 -0.01 -0.04 7.75 7.74 1imlA15 PRO 54 HA 0.31 0.14 0.34 -0.51 4.44 4.72 1imlA15 PRO 54 HB2 0.05 0.08 -0.11 -0.04 2.28 2.25 1imlA15 PRO 54 HB3 0.10 0.08 0.06 -0.04 2.02 2.22 1imlA15 PRO 54 HG2 0.04 0.06 -0.01 -0.04 2.03 2.07 1imlA15 PRO 54 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 1imlA15 PRO 54 HD2 0.06 0.02 0.13 -0.04 3.68 3.85 1imlA15 PRO 54 HD3 0.07 0.18 0.37 -0.04 3.65 4.22 1imlA15 CYS 55 H 0.08 0.16 -0.18 -0.55 8.50 8.01 1imlA15 CYS 55 HA -0.04 0.15 0.23 -0.75 4.58 4.17 1imlA15 CYS 55 HB2 0.18 -0.05 0.12 -0.04 2.97 3.17 1imlA15 CYS 55 HB3 0.12 0.07 0.03 -0.04 2.97 3.15 1imlA15 TYR 56 H 0.12 0.40 -0.19 -0.55 8.29 8.06 1imlA15 TYR 56 HA -0.00 0.04 0.13 -0.75 4.56 3.97 1imlA15 TYR 56 HB2 0.07 0.04 -0.25 -0.04 3.06 2.88 1imlA15 TYR 56 HB3 -0.11 0.18 -0.14 -0.04 2.98 2.86 1imlA15 TYR 56 HD2 0.04 0.06 -0.31 -0.04 7.15 6.89 1imlA15 TYR 56 HE2 -0.01 0.02 -0.36 -0.04 6.85 6.45 1imlA15 SER 57 H -0.17 0.06 -0.34 -0.55 8.46 7.46 1imlA15 SER 57 HA -0.21 0.29 0.49 -0.75 4.49 4.31 1imlA15 SER 57 HB2 -0.75 -0.04 0.14 -0.04 3.95 3.26 1imlA15 SER 57 HB3 0.02 0.01 0.07 -0.04 3.93 3.98 1imlA15 ALA 58 H -0.17 0.16 -0.47 -0.55 8.40 7.37 1imlA15 ALA 58 HA -0.13 0.00 0.26 -0.75 4.34 3.72 1imlA15 ALA 58 HB3 -0.16 -0.05 0.00 -0.04 1.41 1.17 1imlA15 MET 59 H -0.69 0.20 -0.02 -0.55 8.47 7.42 1imlA15 MET 59 HA -0.54 0.15 0.84 -0.75 4.52 4.21 1imlA15 MET 59 HB2 -2.90 -0.02 -0.01 -0.04 2.15 -0.83 1imlA15 MET 59 HB3 -1.06 -0.03 0.11 -0.04 2.03 1.02 1imlA15 MET 59 HG2 -0.53 -0.00 -0.01 -0.04 2.63 2.05 1imlA15 MET 59 HG3 -0.55 -0.05 0.00 -0.04 2.56 1.91 1imlA15 MET 59 HE3 -0.21 0.06 -0.10 -0.04 2.10 1.81 1imlA15 PHE 60 H -0.68 0.07 -0.26 -0.55 8.34 6.91 1imlA15 PHE 60 HA -0.33 0.11 0.67 -0.75 4.62 4.31 1imlA15 PHE 60 HB2 -1.34 0.08 0.06 -0.04 3.15 1.91 1imlA15 PHE 60 HB3 -0.54 -0.07 0.12 -0.04 3.06 2.52 1imlA15 PHE 60 HD2 -0.65 0.04 -0.08 -0.04 7.28 6.55 1imlA15 PHE 60 HE2 -0.96 -0.03 -0.09 -0.04 7.38 6.27 1imlA15 PHE 60 HZ -0.40 0.02 -0.05 -0.04 7.32 6.85 1imlA15 GLY 61 H -0.29 0.15 0.14 -0.55 8.43 7.89 1imlA15 GLY 61 HA2 -0.10 0.03 0.37 -0.51 4.01 3.81 1imlA15 GLY 61 HA3 -0.05 0.05 0.36 -0.51 4.01 3.86 1imlA15 PRO 62 HA 0.24 0.05 0.26 -0.51 4.44 4.47 1imlA15 PRO 62 HB2 0.08 0.07 0.14 -0.04 2.28 2.53 1imlA15 PRO 62 HB3 0.13 -0.00 0.12 -0.04 2.02 2.23 1imlA15 PRO 62 HG2 0.10 0.06 -0.01 -0.04 2.03 2.14 1imlA15 PRO 62 HG3 0.14 0.02 0.04 -0.04 2.03 2.20 1imlA15 PRO 62 HD2 0.07 0.13 0.13 -0.04 3.68 3.97 1imlA15 PRO 62 HD3 0.15 0.11 0.08 -0.04 3.65 3.95 1imlA15 LYS 63 H 0.07 0.09 0.16 -0.55 8.42 8.18 1imlA15 LYS 63 HA 0.06 0.20 0.79 -0.75 4.32 4.62 1imlA15 LYS 63 HB2 0.04 0.10 -0.14 -0.04 1.87 1.84 1imlA15 LYS 63 HB3 0.05 0.01 0.02 -0.04 1.79 1.82 1imlA15 LYS 63 HG2 0.02 -0.05 0.05 -0.04 1.46 1.45 1imlA15 LYS 63 HG3 0.01 0.03 -0.21 -0.04 1.46 1.25 1imlA15 LYS 63 HD2 0.03 -0.04 0.05 -0.04 1.69 1.69 1imlA15 LYS 63 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1imlA15 LYS 63 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1imlA15 LYS 63 HE3 0.02 0.03 -0.07 -0.04 2.99 2.93 1imlA15 GLY 64 H 0.07 0.25 0.09 -0.55 8.43 8.30 1imlA15 GLY 64 HA2 0.09 0.13 0.86 -0.51 4.01 4.58 1imlA15 GLY 64 HA3 0.14 0.05 0.28 -0.51 4.01 3.97 1imlA15 PHE 65 H -0.04 0.20 0.02 -0.55 8.34 7.97 1imlA15 PHE 65 HA 0.01 0.02 0.35 -0.75 4.62 4.24 1imlA15 PHE 65 HB2 0.01 0.14 -0.24 -0.04 3.15 3.02 1imlA15 PHE 65 HB3 0.01 0.01 0.02 -0.04 3.06 3.06 1imlA15 PHE 65 HD2 0.01 -0.01 -0.09 -0.04 7.28 7.15 1imlA15 PHE 65 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1imlA15 PHE 65 HZ 0.01 0.00 -0.00 -0.04 7.32 7.28 1imlA15 GLY 66 H 0.21 0.44 0.42 -0.55 8.43 8.96 1imlA15 GLY 66 HA2 0.10 -0.02 0.39 -0.51 4.01 3.97 1imlA15 GLY 66 HA3 0.08 0.04 0.29 -0.51 4.01 3.91 1imlA15 ARG 67 H 0.05 0.18 0.21 -0.55 8.46 8.35 1imlA15 ARG 67 HA 0.03 0.16 0.86 -0.75 4.34 4.63 1imlA15 ARG 67 HB2 0.02 -0.02 -0.05 -0.04 1.90 1.80 1imlA15 ARG 67 HB3 0.02 0.04 -0.10 -0.04 1.80 1.72 1imlA15 ARG 67 HG2 0.02 -0.06 0.07 -0.04 1.67 1.66 1imlA15 ARG 67 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.60 1imlA15 ARG 67 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1imlA15 ARG 67 HD3 0.03 0.20 0.03 -0.04 3.22 3.44 1imlA15 GLY 68 H 0.02 0.16 0.07 -0.55 8.43 8.13 1imlA15 GLY 68 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 1imlA15 GLY 68 HA3 0.01 -0.01 0.42 -0.51 4.01 3.92 1imlA15 GLY 69 H 0.02 0.13 0.29 -0.55 8.43 8.32 1imlA15 GLY 69 HA2 0.02 -0.03 0.29 -0.51 4.01 3.78 1imlA15 GLY 69 HA3 0.02 0.12 0.47 -0.51 4.01 4.11 1imlA15 ALA 70 H 0.01 0.13 0.01 -0.55 8.40 8.01 1imlA15 ALA 70 HA 0.03 0.01 0.36 -0.75 4.34 3.98 1imlA15 ALA 70 HB3 0.02 0.04 -0.07 -0.04 1.41 1.35 1imlA15 GLU 71 H 0.02 0.12 -0.07 -0.55 8.60 8.13 1imlA15 GLU 71 HA 0.00 0.21 0.91 -0.75 4.29 4.66 1imlA15 GLU 71 HB2 0.00 0.00 -0.13 -0.04 2.09 1.92 1imlA15 GLU 71 HB3 -0.01 -0.07 0.18 -0.04 1.99 2.06 1imlA15 GLU 71 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.28 1imlA15 GLU 71 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 1imlA15 SER 72 H -0.01 0.23 0.18 -0.55 8.46 8.31 1imlA15 SER 72 HA -0.00 0.12 0.88 -0.75 4.49 4.73 1imlA15 SER 72 HB2 -0.03 -0.01 -0.27 -0.04 3.95 3.59 1imlA15 SER 72 HB3 -0.07 0.04 -0.17 -0.04 3.93 3.69 1imlA15 HIS 73 H 0.04 0.08 0.18 -0.55 8.41 8.16 1imlA15 HIS 73 HA -0.07 0.18 0.84 -0.75 4.63 4.83 1imlA15 HIS 73 HB2 -0.04 -0.05 0.13 -0.04 3.26 3.26 1imlA15 HIS 73 HB3 -0.05 0.18 -0.02 -0.04 3.20 3.26 1imlA15 HIS 73 HD2 0.10 0.02 0.02 -0.04 6.97 7.07 1imlA15 HIS 73 HE1 0.02 0.01 -0.00 -0.04 7.75 7.74 1imlA15 THR 74 H -0.08 -0.05 0.07 -0.55 8.28 7.67 1imlA15 THR 74 HA -0.24 0.03 0.23 -0.75 4.39 3.65 1imlA15 THR 74 HB -1.60 0.17 0.19 -0.04 4.32 3.05 1imlA15 THR 74 HG23 -0.29 0.01 0.06 -0.04 1.22 0.96 1imlA15 PHE 75 H -0.25 0.13 0.06 -0.55 8.34 7.73 1imlA15 PHE 75 HA 0.02 0.03 0.39 -0.75 4.62 4.31 1imlA15 PHE 75 HB2 0.05 0.01 0.20 -0.04 3.15 3.37 1imlA15 PHE 75 HB3 0.03 0.00 0.04 -0.04 3.06 3.09 1imlA15 PHE 75 HD2 0.04 0.00 -0.04 -0.04 7.28 7.24 1imlA15 PHE 75 HE2 -0.01 -0.00 0.01 -0.04 7.38 7.33 1imlA15 PHE 75 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.25 1imlA15 LYS 76 H 0.23 0.57 0.32 -0.55 8.42 8.98 1imlA15 LYS 76 HA 0.06 0.05 0.17 -0.75 4.32 3.84 1imlA15 LYS 76 HB2 0.03 0.22 -0.17 -0.04 1.87 1.91 1imlA15 LYS 76 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 1imlA15 LYS 76 HG2 0.01 0.09 -0.20 -0.04 1.46 1.32 1imlA15 LYS 76 HG3 -0.02 -0.08 -0.36 -0.04 1.46 0.97 1imlA15 LYS 76 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 1imlA15 LYS 76 HD3 -0.02 -0.08 -0.03 -0.04 1.68 1.51 1imlA15 LYS 76 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1imlA15 LYS 76 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89