============================================================================= 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 20.788 4.435 -4.447 -99.200 -91.000 PHE 12 1.000 20.007 10.688 -3.174 -99.200 -91.000 TRP 23 1.040 6.223 3.222 0.844 -99.200 -91.000 TRP6 23 1.020 5.026 1.195 0.850 -99.200 -91.000 HIS 24 0.900 12.353 0.981 -4.269 -99.200 -91.000 HIS 42 0.900 0.399 4.988 -0.274 -99.200 -91.000 HIS 45 0.900 -3.576 -6.859 4.039 -99.200 -91.000 TYR 50 0.840 -3.781 -2.912 -3.308 -99.200 -91.000 HIS 53 0.900 -12.420 5.134 0.833 -99.200 -91.000 TYR 56 0.840 -7.307 0.020 3.114 -99.200 -91.000 PHE 60 1.000 -6.010 -6.027 0.410 -99.200 -91.000 PHE 65 1.000 -8.893 -2.808 15.841 -99.200 -91.000 HIS 73 0.900 -12.384 -9.946 31.939 -99.200 -91.000 PHE 75 1.000 -11.036 -1.547 27.714 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA7 PRO 1 HA -0.08 -0.13 0.28 -0.51 4.44 4.00 1imlA7 PRO 1 HB2 -0.03 0.05 0.18 -0.04 2.28 2.44 1imlA7 PRO 1 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.00 1imlA7 PRO 1 HG2 -0.04 0.00 0.06 -0.04 2.03 2.02 1imlA7 PRO 1 HG3 -0.02 -0.01 0.04 -0.04 2.03 2.00 1imlA7 PRO 1 HD2 -0.04 -0.00 -0.00 -0.04 3.68 3.59 1imlA7 PRO 1 HD3 -0.04 0.01 0.04 -0.04 3.65 3.62 1imlA7 LYS 2 H -0.14 0.17 0.18 -0.55 8.42 8.08 1imlA7 LYS 2 HA -0.09 0.02 1.09 -0.75 4.32 4.58 1imlA7 LYS 2 HB2 -0.11 -0.02 0.05 -0.04 1.87 1.75 1imlA7 LYS 2 HB3 -0.08 0.16 0.03 -0.04 1.79 1.86 1imlA7 LYS 2 HG2 -0.04 -0.03 -0.08 -0.04 1.46 1.27 1imlA7 LYS 2 HG3 -0.06 -0.02 -0.19 -0.04 1.46 1.15 1imlA7 LYS 2 HD2 -0.03 0.03 -0.13 -0.04 1.69 1.52 1imlA7 LYS 2 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.50 1imlA7 LYS 2 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.84 1imlA7 LYS 2 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.82 1imlA7 CYS 3 H -0.11 0.40 0.23 -0.55 8.50 8.47 1imlA7 CYS 3 HA -0.36 0.40 0.46 -0.75 4.58 4.32 1imlA7 CYS 3 HB2 -0.48 0.06 0.02 -0.04 2.97 2.53 1imlA7 CYS 3 HB3 0.07 -0.25 0.25 -0.04 2.97 3.00 1imlA7 PRO 4 HA -0.24 0.11 0.41 -0.51 4.44 4.22 1imlA7 PRO 4 HB2 -0.54 -0.03 -0.13 -0.04 2.28 1.53 1imlA7 PRO 4 HB3 -0.45 0.02 0.06 -0.04 2.02 1.61 1imlA7 PRO 4 HG2 -3.92 -0.03 -0.08 -0.04 2.03 -2.05 1imlA7 PRO 4 HG3 -1.12 0.06 0.04 -0.04 2.03 0.98 1imlA7 PRO 4 HD2 -1.33 -0.10 0.13 -0.04 3.68 2.34 1imlA7 PRO 4 HD3 -1.03 0.67 0.41 -0.04 3.65 3.66 1imlA7 LYS 5 H 0.03 -0.13 -0.48 -0.55 8.42 7.28 1imlA7 LYS 5 HA 0.23 0.48 0.81 -0.75 4.32 5.09 1imlA7 LYS 5 HB2 0.58 -0.08 0.06 -0.04 1.87 2.39 1imlA7 LYS 5 HB3 0.24 -0.21 0.11 -0.04 1.79 1.88 1imlA7 LYS 5 HG2 0.16 0.12 0.07 -0.04 1.46 1.76 1imlA7 LYS 5 HG3 0.10 -0.02 -0.06 -0.04 1.46 1.44 1imlA7 LYS 5 HD2 0.10 -0.05 -0.43 -0.04 1.69 1.27 1imlA7 LYS 5 HD3 0.09 0.12 0.02 -0.04 1.68 1.87 1imlA7 LYS 5 HE2 -0.02 0.06 0.03 -0.04 2.99 3.03 1imlA7 LYS 5 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.90 1imlA7 CYS 6 H 0.16 -0.07 0.04 -0.55 8.50 8.08 1imlA7 CYS 6 HA 0.07 0.25 0.58 -0.75 4.58 4.73 1imlA7 CYS 6 HB2 0.06 0.06 0.00 -0.04 2.97 3.06 1imlA7 CYS 6 HB3 0.10 0.01 -0.01 -0.04 2.97 3.04 1imlA7 ASP 7 H 0.05 0.11 -0.08 -0.55 8.40 7.94 1imlA7 ASP 7 HA -0.00 0.17 0.30 -0.75 4.63 4.34 1imlA7 ASP 7 HB2 0.01 0.03 -0.41 -0.04 2.71 2.30 1imlA7 ASP 7 HB3 0.02 0.06 0.25 -0.04 2.70 2.98 1imlA7 LYS 8 H 0.13 -0.01 0.13 -0.55 8.42 8.12 1imlA7 LYS 8 HA 0.06 0.27 0.82 -0.75 4.32 4.70 1imlA7 LYS 8 HB2 0.12 -0.05 -0.06 -0.04 1.87 1.84 1imlA7 LYS 8 HB3 0.18 0.09 0.07 -0.04 1.79 2.09 1imlA7 LYS 8 HG2 0.05 -0.05 0.13 -0.04 1.46 1.55 1imlA7 LYS 8 HG3 0.03 0.15 0.06 -0.04 1.46 1.66 1imlA7 LYS 8 HD2 -0.08 -0.03 -0.00 -0.04 1.69 1.53 1imlA7 LYS 8 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 1imlA7 LYS 8 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1imlA7 LYS 8 HE3 -0.00 0.08 -0.05 -0.04 2.99 2.97 1imlA7 GLU 9 H 0.10 0.21 0.17 -0.55 8.60 8.53 1imlA7 GLU 9 HA 0.01 0.14 1.03 -0.75 4.29 4.72 1imlA7 GLU 9 HB2 0.02 -0.01 -0.21 -0.04 2.09 1.85 1imlA7 GLU 9 HB3 -0.03 0.10 -0.02 -0.04 1.99 2.01 1imlA7 GLU 9 HG2 0.00 0.04 -0.10 -0.04 2.34 2.24 1imlA7 GLU 9 HG3 0.03 -0.05 0.04 -0.04 2.34 2.32 1imlA7 VAL 10 H -0.01 0.70 0.24 -0.55 8.24 8.62 1imlA7 VAL 10 HA 0.34 0.04 0.07 -0.75 4.13 3.83 1imlA7 VAL 10 HB -0.09 0.11 -0.15 -0.04 2.12 1.95 1imlA7 VAL 10 HG13 0.01 0.04 -0.27 -0.04 0.97 0.71 1imlA7 VAL 10 HG23 -0.71 -0.04 -0.47 -0.04 0.95 -0.31 1imlA7 TYR 11 H 0.31 0.12 0.14 -0.55 8.29 8.31 1imlA7 TYR 11 HA -0.01 0.11 0.71 -0.75 4.56 4.62 1imlA7 TYR 11 HB2 -0.09 0.02 0.10 -0.04 3.06 3.05 1imlA7 TYR 11 HB3 -0.35 -0.06 -0.07 -0.04 2.98 2.46 1imlA7 TYR 11 HD2 -0.20 -0.00 0.03 -0.04 7.15 6.94 1imlA7 TYR 11 HE2 -0.00 0.01 -0.00 -0.04 6.85 6.82 1imlA7 PHE 12 H -0.10 0.16 0.07 -0.55 8.34 7.92 1imlA7 PHE 12 HA 0.04 0.14 -0.07 -0.75 4.62 3.98 1imlA7 PHE 12 HB2 0.04 0.05 0.13 -0.04 3.15 3.33 1imlA7 PHE 12 HB3 0.02 0.08 0.11 -0.04 3.06 3.23 1imlA7 PHE 12 HD2 0.03 0.04 0.11 -0.04 7.28 7.42 1imlA7 PHE 12 HE2 0.08 0.04 0.05 -0.04 7.38 7.51 1imlA7 PHE 12 HZ 0.09 0.04 0.03 -0.04 7.32 7.44 1imlA7 ALA 13 H -0.11 0.11 0.09 -0.55 8.40 7.95 1imlA7 ALA 13 HA 0.13 0.09 -0.17 -0.75 4.34 3.64 1imlA7 ALA 13 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 1imlA7 GLU 14 H 0.01 0.16 -0.78 -0.55 8.60 7.44 1imlA7 GLU 14 HA 0.04 0.12 0.66 -0.75 4.29 4.35 1imlA7 GLU 14 HB2 0.12 0.17 0.01 -0.04 2.09 2.35 1imlA7 GLU 14 HB3 0.12 -0.14 0.22 -0.04 1.99 2.15 1imlA7 GLU 14 HG2 -0.04 -0.04 -0.25 -0.04 2.34 1.97 1imlA7 GLU 14 HG3 -0.04 -0.05 -0.07 -0.04 2.34 2.14 1imlA7 ARG 15 H 0.08 0.38 -0.03 -0.55 8.46 8.33 1imlA7 ARG 15 HA 0.08 0.32 0.62 -0.75 4.34 4.61 1imlA7 ARG 15 HB2 0.08 -0.12 -0.08 -0.04 1.90 1.74 1imlA7 ARG 15 HB3 0.10 0.11 -0.02 -0.04 1.80 1.94 1imlA7 ARG 15 HG2 0.10 0.01 -0.01 -0.04 1.67 1.72 1imlA7 ARG 15 HG3 0.08 -0.12 -0.33 -0.04 1.67 1.26 1imlA7 ARG 15 HD2 0.16 -0.12 0.02 -0.04 3.22 3.23 1imlA7 ARG 15 HD3 0.09 -0.07 -0.09 -0.04 3.22 3.11 1imlA7 VAL 16 H 0.13 0.31 0.25 -0.55 8.24 8.38 1imlA7 VAL 16 HA 0.08 0.10 0.40 -0.75 4.13 3.95 1imlA7 VAL 16 HB -0.02 -0.01 0.09 -0.04 2.12 2.14 1imlA7 VAL 16 HG13 -0.00 0.01 -0.30 -0.04 0.97 0.64 1imlA7 VAL 16 HG23 -0.10 0.01 -0.26 -0.04 0.95 0.56 1imlA7 THR 17 H 0.11 0.17 0.09 -0.55 8.28 8.10 1imlA7 THR 17 HA 0.28 0.26 0.90 -0.75 4.39 5.07 1imlA7 THR 17 HB 0.10 -0.02 -0.03 -0.04 4.32 4.33 1imlA7 THR 17 HG23 0.08 -0.00 -0.18 -0.04 1.22 1.08 1imlA7 SER 18 H 0.34 0.53 0.08 -0.55 8.46 8.86 1imlA7 SER 18 HA 0.18 -0.01 0.34 -0.75 4.49 4.24 1imlA7 SER 18 HB2 0.31 0.28 -0.02 -0.04 3.95 4.48 1imlA7 SER 18 HB3 0.53 0.00 -0.16 -0.04 3.93 4.26 1imlA7 LEU 19 H 0.10 0.20 0.13 -0.55 8.37 8.26 1imlA7 LEU 19 HA 0.06 0.06 0.31 -0.75 4.35 4.02 1imlA7 LEU 19 HB2 0.28 0.15 -0.50 -0.04 1.64 1.54 1imlA7 LEU 19 HB3 0.07 0.04 0.17 -0.04 1.64 1.88 1imlA7 LEU 19 HG 0.14 0.03 -0.02 -0.04 1.64 1.76 1imlA7 LEU 19 HD13 0.02 0.01 0.07 -0.04 0.93 0.99 1imlA7 LEU 19 HD23 0.14 -0.02 -0.09 -0.04 0.89 0.88 1imlA7 GLY 20 H 0.09 -0.02 -0.52 -0.55 8.43 7.43 1imlA7 GLY 20 HA2 0.02 -0.03 0.29 -0.51 4.01 3.78 1imlA7 GLY 20 HA3 -0.00 0.17 0.51 -0.51 4.01 4.18 1imlA7 LYS 21 H -0.02 0.39 -0.34 -0.55 8.42 7.90 1imlA7 LYS 21 HA -0.09 0.12 0.80 -0.75 4.32 4.39 1imlA7 LYS 21 HB2 -0.27 0.02 0.10 -0.04 1.87 1.67 1imlA7 LYS 21 HB3 -0.32 0.15 0.23 -0.04 1.79 1.81 1imlA7 LYS 21 HG2 -0.10 0.06 0.07 -0.04 1.46 1.45 1imlA7 LYS 21 HG3 -0.13 0.01 -0.00 -0.04 1.46 1.30 1imlA7 LYS 21 HD2 -0.19 0.12 0.11 -0.04 1.69 1.69 1imlA7 LYS 21 HD3 -0.13 -0.11 0.15 -0.04 1.68 1.55 1imlA7 LYS 21 HE2 -0.08 0.00 0.03 -0.04 2.99 2.90 1imlA7 LYS 21 HE3 -0.10 0.01 0.01 -0.04 2.99 2.88 1imlA7 ASP 22 H -0.16 0.02 0.14 -0.55 8.40 7.85 1imlA7 ASP 22 HA 0.10 0.24 0.84 -0.75 4.63 5.06 1imlA7 ASP 22 HB2 -0.07 -0.06 -0.19 -0.04 2.71 2.35 1imlA7 ASP 22 HB3 0.04 0.03 0.05 -0.04 2.70 2.78 1imlA7 TRP 23 H 0.26 0.54 0.33 -0.55 7.97 8.56 1imlA7 TRP 23 HA -0.24 0.04 0.81 -0.75 4.62 4.48 1imlA7 TRP 23 HB2 -0.08 0.02 -0.27 -0.04 3.23 2.85 1imlA7 TRP 23 HB3 -0.10 -0.08 -0.03 -0.04 3.23 2.97 1imlA7 TRP 23 HD1 -0.01 0.12 -0.42 -0.04 7.22 6.87 1imlA7 TRP 23 HE1 0.05 0.05 -0.03 -0.04 10.20 10.22 1imlA7 TRP 23 HE3 -0.05 -0.11 -0.07 -0.04 7.59 7.31 1imlA7 TRP 23 HZ2 0.04 -0.05 -0.23 -0.04 7.44 7.16 1imlA7 TRP 23 HZ3 -0.02 0.24 -0.29 -0.04 7.13 7.01 1imlA7 TRP 23 HH2 0.01 -0.11 -0.29 -0.04 7.19 6.76 1imlA7 HIS 24 H 0.04 0.03 0.14 -0.55 8.41 8.07 1imlA7 HIS 24 HA 0.09 0.52 0.75 -0.75 4.63 5.23 1imlA7 HIS 24 HB2 0.07 -0.09 0.11 -0.04 3.26 3.31 1imlA7 HIS 24 HB3 0.04 0.06 0.12 -0.04 3.20 3.39 1imlA7 HIS 24 HD2 0.07 0.10 -0.12 -0.04 6.97 6.98 1imlA7 HIS 24 HE1 0.03 -0.12 -0.15 -0.04 7.75 7.46 1imlA7 ARG 25 H 0.12 0.46 0.26 -0.55 8.46 8.75 1imlA7 ARG 25 HA -0.00 0.07 0.35 -0.75 4.34 4.01 1imlA7 ARG 25 HB2 0.02 -0.01 0.10 -0.04 1.90 1.97 1imlA7 ARG 25 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 1imlA7 ARG 25 HG2 0.05 0.08 -0.46 -0.04 1.67 1.30 1imlA7 ARG 25 HG3 0.05 -0.06 0.16 -0.04 1.67 1.78 1imlA7 ARG 25 HD2 0.02 -0.04 0.00 -0.04 3.22 3.17 1imlA7 ARG 25 HD3 0.04 0.25 0.18 -0.04 3.22 3.65 1imlA7 PRO 26 HA -0.01 0.10 0.39 -0.51 4.44 4.41 1imlA7 PRO 26 HB2 0.01 0.03 -0.18 -0.04 2.28 2.10 1imlA7 PRO 26 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 1imlA7 PRO 26 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 1imlA7 PRO 26 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 1imlA7 PRO 26 HD2 0.10 -0.07 0.07 -0.04 3.68 3.74 1imlA7 PRO 26 HD3 0.03 0.13 0.17 -0.04 3.65 3.95 1imlA7 CYS 27 H 0.08 -0.01 -0.69 -0.55 8.50 7.33 1imlA7 CYS 27 HA 0.02 0.09 0.35 -0.75 4.58 4.29 1imlA7 CYS 27 HB2 0.18 0.03 0.13 -0.04 2.97 3.27 1imlA7 CYS 27 HB3 0.14 -0.00 -0.11 -0.04 2.97 2.96 1imlA7 LEU 28 H -0.09 0.43 -0.10 -0.55 8.37 8.07 1imlA7 LEU 28 HA -0.42 -0.01 0.36 -0.75 4.35 3.53 1imlA7 LEU 28 HB2 -0.39 0.03 0.06 -0.04 1.64 1.29 1imlA7 LEU 28 HB3 -0.34 0.10 0.18 -0.04 1.64 1.54 1imlA7 LEU 28 HG -1.01 -0.06 -0.13 -0.04 1.64 0.40 1imlA7 LEU 28 HD13 -1.62 -0.02 -0.17 -0.04 0.93 -0.93 1imlA7 LEU 28 HD23 -0.66 -0.00 -0.14 -0.04 0.89 0.04 1imlA7 LYS 29 H -0.24 0.40 0.38 -0.55 8.42 8.40 1imlA7 LYS 29 HA -0.14 -0.03 0.80 -0.75 4.32 4.20 1imlA7 LYS 29 HB2 -0.08 -0.07 -0.21 -0.04 1.87 1.48 1imlA7 LYS 29 HB3 -0.09 0.10 -0.34 -0.04 1.79 1.42 1imlA7 LYS 29 HG2 -0.12 0.15 0.11 -0.04 1.46 1.55 1imlA7 LYS 29 HG3 -0.09 -0.08 -0.27 -0.04 1.46 0.98 1imlA7 LYS 29 HD2 -0.05 -0.06 -0.09 -0.04 1.69 1.44 1imlA7 LYS 29 HD3 -0.05 0.20 0.02 -0.04 1.68 1.81 1imlA7 LYS 29 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1imlA7 LYS 29 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1imlA7 CYS 30 H -0.06 0.51 0.18 -0.55 8.50 8.58 1imlA7 CYS 30 HA -0.06 0.12 0.67 -0.75 4.58 4.56 1imlA7 CYS 30 HB2 0.04 0.18 0.23 -0.04 2.97 3.39 1imlA7 CYS 30 HB3 0.05 -0.28 0.30 -0.04 2.97 3.00 1imlA7 GLU 31 H -0.50 0.36 0.32 -0.55 8.60 8.24 1imlA7 GLU 31 HA 0.01 0.16 0.42 -0.75 4.29 4.12 1imlA7 GLU 31 HB2 -0.03 0.01 0.22 -0.04 2.09 2.24 1imlA7 GLU 31 HB3 0.05 0.02 0.16 -0.04 1.99 2.17 1imlA7 GLU 31 HG2 -0.57 0.19 0.18 -0.04 2.34 2.10 1imlA7 GLU 31 HG3 -0.16 0.01 0.06 -0.04 2.34 2.20 1imlA7 LYS 32 H 0.19 -0.18 -0.66 -0.55 8.42 7.23 1imlA7 LYS 32 HA 0.16 0.29 0.85 -0.75 4.32 4.87 1imlA7 LYS 32 HB2 0.33 -0.06 -0.16 -0.04 1.87 1.95 1imlA7 LYS 32 HB3 0.14 -0.10 0.05 -0.04 1.79 1.85 1imlA7 LYS 32 HG2 0.08 0.12 -0.00 -0.04 1.46 1.62 1imlA7 LYS 32 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.42 1imlA7 LYS 32 HD2 0.06 -0.05 -0.11 -0.04 1.69 1.54 1imlA7 LYS 32 HD3 0.05 0.06 0.07 -0.04 1.68 1.82 1imlA7 LYS 32 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1imlA7 LYS 32 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 1imlA7 CYS 33 H 0.11 -0.14 0.12 -0.55 8.50 8.04 1imlA7 CYS 33 HA 0.05 0.31 0.90 -0.75 4.58 5.07 1imlA7 CYS 33 HB2 0.04 0.08 -0.01 -0.04 2.97 3.04 1imlA7 CYS 33 HB3 0.05 0.00 -0.09 -0.04 2.97 2.90 1imlA7 GLY 34 H 0.05 -0.06 0.16 -0.55 8.43 8.04 1imlA7 GLY 34 HA2 -0.00 0.23 0.25 -0.51 4.01 3.97 1imlA7 GLY 34 HA3 0.01 0.11 0.20 -0.51 4.01 3.82 1imlA7 LYS 35 H 0.01 -0.04 0.11 -0.55 8.42 7.94 1imlA7 LYS 35 HA -0.01 0.21 0.88 -0.75 4.32 4.65 1imlA7 LYS 35 HB2 -0.00 0.11 0.10 -0.04 1.87 2.03 1imlA7 LYS 35 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 1imlA7 LYS 35 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 1imlA7 LYS 35 HG3 0.02 -0.19 0.15 -0.04 1.46 1.39 1imlA7 LYS 35 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 1imlA7 LYS 35 HD3 0.02 -0.09 -0.01 -0.04 1.68 1.57 1imlA7 LYS 35 HE2 -0.00 -0.15 -0.09 -0.04 2.99 2.71 1imlA7 LYS 35 HE3 -0.02 -0.01 -0.60 -0.04 2.99 2.32 1imlA7 THR 36 H -0.03 0.15 0.10 -0.55 8.28 7.96 1imlA7 THR 36 HA -0.08 0.06 0.71 -0.75 4.39 4.34 1imlA7 THR 36 HB -0.04 -0.07 0.09 -0.04 4.32 4.26 1imlA7 THR 36 HG23 -0.06 0.06 -0.03 -0.04 1.22 1.15 1imlA7 LEU 37 H -0.14 0.60 0.26 -0.55 8.37 8.54 1imlA7 LEU 37 HA -0.06 0.05 0.39 -0.75 4.35 3.97 1imlA7 LEU 37 HB2 -0.36 0.09 -0.12 -0.04 1.64 1.21 1imlA7 LEU 37 HB3 -0.15 -0.06 -0.12 -0.04 1.64 1.27 1imlA7 LEU 37 HG -0.12 0.02 -0.07 -0.04 1.64 1.43 1imlA7 LEU 37 HD13 -0.24 -0.01 -0.53 -0.04 0.93 0.10 1imlA7 LEU 37 HD23 0.00 -0.05 -0.28 -0.04 0.89 0.52 1imlA7 THR 38 H -0.03 0.12 0.14 -0.55 8.28 7.96 1imlA7 THR 38 HA -0.04 0.21 0.86 -0.75 4.39 4.66 1imlA7 THR 38 HB -0.00 -0.03 0.07 -0.04 4.32 4.32 1imlA7 THR 38 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 1imlA7 SER 39 H -0.01 0.16 0.11 -0.55 8.46 8.17 1imlA7 SER 39 HA 0.02 0.09 0.37 -0.75 4.49 4.22 1imlA7 SER 39 HB2 0.02 0.13 -0.26 -0.04 3.95 3.80 1imlA7 SER 39 HB3 0.02 -0.08 0.15 -0.04 3.93 3.98 1imlA7 GLY 40 H 0.03 0.14 0.16 -0.55 8.43 8.21 1imlA7 GLY 40 HA2 -0.00 0.14 0.76 -0.51 4.01 4.41 1imlA7 GLY 40 HA3 -0.02 0.02 0.46 -0.51 4.01 3.96 1imlA7 GLY 41 H 0.08 0.56 -0.42 -0.55 8.43 8.11 1imlA7 GLY 41 HA2 0.02 0.16 0.68 -0.51 4.01 4.36 1imlA7 GLY 41 HA3 0.03 0.01 0.38 -0.51 4.01 3.92 1imlA7 HIS 42 H 0.16 0.09 -0.17 -0.55 8.41 7.95 1imlA7 HIS 42 HA -0.06 0.05 0.77 -0.75 4.63 4.63 1imlA7 HIS 42 HB2 -0.15 -0.03 0.11 -0.04 3.26 3.15 1imlA7 HIS 42 HB3 -0.14 -0.07 -0.17 -0.04 3.20 2.78 1imlA7 HIS 42 HD2 -0.14 0.21 0.00 -0.04 6.97 6.99 1imlA7 HIS 42 HE1 -0.70 -0.01 -0.19 -0.04 7.75 6.80 1imlA7 ALA 43 H 0.01 0.32 0.30 -0.55 8.40 8.48 1imlA7 ALA 43 HA -0.44 0.02 0.28 -0.75 4.34 3.44 1imlA7 ALA 43 HB3 -0.58 0.07 -0.02 -0.04 1.41 0.84 1imlA7 GLU 44 H -0.17 0.19 0.08 -0.55 8.60 8.15 1imlA7 GLU 44 HA 0.06 0.41 0.40 -0.75 4.29 4.40 1imlA7 GLU 44 HB2 0.28 -0.05 -0.44 -0.04 2.09 1.83 1imlA7 GLU 44 HB3 0.12 0.00 -0.36 -0.04 1.99 1.71 1imlA7 GLU 44 HG2 0.39 0.04 -0.12 -0.04 2.34 2.61 1imlA7 GLU 44 HG3 0.07 0.00 0.13 -0.04 2.34 2.50 1imlA7 HIS 45 H 0.06 0.72 0.17 -0.55 8.41 8.82 1imlA7 HIS 45 HA -0.00 0.11 0.89 -0.75 4.63 4.87 1imlA7 HIS 45 HB2 -0.46 0.03 0.04 -0.04 3.26 2.83 1imlA7 HIS 45 HB3 -0.76 0.06 0.19 -0.04 3.20 2.65 1imlA7 HIS 45 HD2 0.15 0.00 -0.03 -0.04 6.97 7.05 1imlA7 HIS 45 HE1 0.20 0.01 -0.04 -0.04 7.75 7.88 1imlA7 GLU 46 H -0.11 0.25 0.06 -0.55 8.60 8.25 1imlA7 GLU 46 HA -0.07 0.03 0.25 -0.75 4.29 3.75 1imlA7 GLU 46 HB2 -0.45 -0.08 -0.27 -0.04 2.09 1.25 1imlA7 GLU 46 HB3 0.01 0.20 0.10 -0.04 1.99 2.25 1imlA7 GLU 46 HG2 -0.10 -0.04 0.04 -0.04 2.34 2.20 1imlA7 GLU 46 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1imlA7 GLY 47 H 0.11 0.02 -0.34 -0.55 8.43 7.67 1imlA7 GLY 47 HA2 0.34 -0.11 0.01 -0.51 4.01 3.74 1imlA7 GLY 47 HA3 0.10 0.41 0.66 -0.51 4.01 4.67 1imlA7 LYS 48 H 0.14 0.02 -0.77 -0.55 8.42 7.25 1imlA7 LYS 48 HA 0.02 0.26 0.82 -0.75 4.32 4.67 1imlA7 LYS 48 HB2 0.21 -0.08 0.25 -0.04 1.87 2.21 1imlA7 LYS 48 HB3 0.17 -0.01 0.09 -0.04 1.79 2.00 1imlA7 LYS 48 HG2 0.13 0.05 -0.19 -0.04 1.46 1.41 1imlA7 LYS 48 HG3 0.16 0.17 -0.16 -0.04 1.46 1.59 1imlA7 LYS 48 HD2 0.37 -0.05 0.03 -0.04 1.69 2.01 1imlA7 LYS 48 HD3 0.29 -0.04 0.01 -0.04 1.68 1.90 1imlA7 LYS 48 HE2 0.26 -0.06 0.00 -0.04 2.99 3.15 1imlA7 LYS 48 HE3 0.17 0.00 -0.01 -0.04 2.99 3.11 1imlA7 PRO 49 HA -0.00 0.16 0.37 -0.51 4.44 4.45 1imlA7 PRO 49 HB2 -0.37 -0.03 -0.21 -0.04 2.28 1.63 1imlA7 PRO 49 HB3 -0.39 -0.04 -0.13 -0.04 2.02 1.41 1imlA7 PRO 49 HG2 -0.34 0.05 0.07 -0.04 2.03 1.77 1imlA7 PRO 49 HG3 -0.85 -0.01 -0.10 -0.04 2.03 1.02 1imlA7 PRO 49 HD2 -0.09 0.20 0.23 -0.04 3.68 3.98 1imlA7 PRO 49 HD3 0.14 0.14 -0.44 -0.04 3.65 3.45 1imlA7 TYR 50 H 0.11 0.33 0.30 -0.55 8.29 8.47 1imlA7 TYR 50 HA -0.02 0.02 0.53 -0.75 4.56 4.33 1imlA7 TYR 50 HB2 0.06 0.13 -0.25 -0.04 3.06 2.96 1imlA7 TYR 50 HB3 0.06 -0.24 0.06 -0.04 2.98 2.82 1imlA7 TYR 50 HD2 -0.01 -0.07 -0.18 -0.04 7.15 6.85 1imlA7 TYR 50 HE2 -0.03 0.13 -0.08 -0.04 6.85 6.83 1imlA7 CYS 51 H 0.19 0.03 0.13 -0.55 8.50 8.31 1imlA7 CYS 51 HA 0.08 0.15 0.31 -0.75 4.58 4.37 1imlA7 CYS 51 HB2 0.12 -0.21 0.04 -0.04 2.97 2.87 1imlA7 CYS 51 HB3 0.10 0.17 -0.12 -0.04 2.97 3.08 1imlA7 ASN 52 H 0.06 0.54 0.43 -0.55 8.53 9.00 1imlA7 ASN 52 HA -0.05 0.06 0.17 -0.75 4.76 4.19 1imlA7 ASN 52 HB2 0.02 0.26 -0.04 -0.04 2.88 3.08 1imlA7 ASN 52 HB3 0.11 -0.04 0.08 -0.04 2.79 2.90 1imlA7 ASN 52 HD21 -0.09 -0.10 0.04 -0.04 7.03 6.83 1imlA7 ASN 52 HD22 -0.05 0.07 -0.04 -0.04 7.74 7.68 1imlA7 HIS 53 H 0.14 0.19 -0.14 -0.55 8.41 8.06 1imlA7 HIS 53 HA 0.09 -0.11 0.53 -0.75 4.63 4.38 1imlA7 HIS 53 HB2 0.04 -0.00 -0.23 -0.04 3.26 3.03 1imlA7 HIS 53 HB3 0.04 0.04 -0.15 -0.04 3.20 3.08 1imlA7 HIS 53 HD2 0.03 -0.03 0.07 -0.04 6.97 6.99 1imlA7 HIS 53 HE1 0.06 -0.00 0.00 -0.04 7.75 7.77 1imlA7 PRO 54 HA 0.31 0.14 0.37 -0.51 4.44 4.75 1imlA7 PRO 54 HB2 0.07 0.06 -0.10 -0.04 2.28 2.27 1imlA7 PRO 54 HB3 0.13 0.09 0.06 -0.04 2.02 2.26 1imlA7 PRO 54 HG2 0.05 0.05 -0.01 -0.04 2.03 2.09 1imlA7 PRO 54 HG3 0.06 0.08 0.05 -0.04 2.03 2.18 1imlA7 PRO 54 HD2 0.07 0.02 0.13 -0.04 3.68 3.86 1imlA7 PRO 54 HD3 0.08 0.18 0.37 -0.04 3.65 4.23 1imlA7 CYS 55 H 0.09 0.17 -0.18 -0.55 8.50 8.03 1imlA7 CYS 55 HA 0.03 0.12 0.23 -0.75 4.58 4.20 1imlA7 CYS 55 HB2 0.12 -0.03 0.09 -0.04 2.97 3.10 1imlA7 CYS 55 HB3 0.07 0.06 0.00 -0.04 2.97 3.07 1imlA7 TYR 56 H 0.10 0.29 -0.21 -0.55 8.29 7.92 1imlA7 TYR 56 HA -0.09 0.03 0.43 -0.75 4.56 4.18 1imlA7 TYR 56 HB2 -0.05 0.05 -0.11 -0.04 3.06 2.91 1imlA7 TYR 56 HB3 -0.16 0.12 -0.02 -0.04 2.98 2.88 1imlA7 TYR 56 HD2 -0.15 0.01 -0.08 -0.04 7.15 6.88 1imlA7 TYR 56 HE2 -0.04 -0.06 -0.11 -0.04 6.85 6.60 1imlA7 SER 57 H -0.20 0.06 -0.20 -0.55 8.46 7.58 1imlA7 SER 57 HA -0.37 0.19 0.34 -0.75 4.49 3.88 1imlA7 SER 57 HB2 -0.86 -0.05 0.17 -0.04 3.95 3.17 1imlA7 SER 57 HB3 -0.07 0.00 0.06 -0.04 3.93 3.88 1imlA7 ALA 58 H -0.08 0.39 -0.31 -0.55 8.40 7.85 1imlA7 ALA 58 HA -0.05 0.07 0.27 -0.75 4.34 3.88 1imlA7 ALA 58 HB3 -0.02 -0.04 -0.03 -0.04 1.41 1.29 1imlA7 MET 59 H -0.11 0.33 -0.05 -0.55 8.47 8.10 1imlA7 MET 59 HA -0.16 0.16 0.82 -0.75 4.52 4.58 1imlA7 MET 59 HB2 -0.10 0.10 0.12 -0.04 2.15 2.23 1imlA7 MET 59 HB3 -0.25 -0.02 -0.09 -0.04 2.03 1.63 1imlA7 MET 59 HG2 -0.09 0.01 -0.10 -0.04 2.63 2.41 1imlA7 MET 59 HG3 -0.08 -0.04 -0.01 -0.04 2.56 2.39 1imlA7 MET 59 HE3 -0.15 -0.01 0.00 -0.04 2.10 1.91 1imlA7 PHE 60 H -0.14 0.30 0.06 -0.55 8.34 8.01 1imlA7 PHE 60 HA -0.27 0.07 0.82 -0.75 4.62 4.48 1imlA7 PHE 60 HB2 -0.29 -0.04 0.19 -0.04 3.15 2.97 1imlA7 PHE 60 HB3 -0.33 -0.05 0.04 -0.04 3.06 2.67 1imlA7 PHE 60 HD2 -0.52 -0.03 -0.07 -0.04 7.28 6.62 1imlA7 PHE 60 HE2 -0.64 -0.01 -0.03 -0.04 7.38 6.67 1imlA7 PHE 60 HZ 0.02 0.02 0.00 -0.04 7.32 7.32 1imlA7 GLY 61 H -0.18 0.19 -0.04 -0.55 8.43 7.85 1imlA7 GLY 61 HA2 -0.08 -0.05 0.31 -0.51 4.01 3.69 1imlA7 GLY 61 HA3 -0.19 0.13 0.46 -0.51 4.01 3.90 1imlA7 PRO 62 HA -0.08 0.11 0.40 -0.51 4.44 4.36 1imlA7 PRO 62 HB2 -0.03 0.08 -0.01 -0.04 2.28 2.27 1imlA7 PRO 62 HB3 -0.06 0.03 0.12 -0.04 2.02 2.07 1imlA7 PRO 62 HG2 0.02 0.05 0.03 -0.04 2.03 2.09 1imlA7 PRO 62 HG3 -0.07 0.05 0.08 -0.04 2.03 2.05 1imlA7 PRO 62 HD2 0.01 0.08 0.12 -0.04 3.68 3.85 1imlA7 PRO 62 HD3 -0.07 0.05 0.18 -0.04 3.65 3.76 1imlA7 LYS 63 H -0.07 -0.07 -0.67 -0.55 8.42 7.06 1imlA7 LYS 63 HA -0.13 -0.09 0.28 -0.75 4.32 3.63 1imlA7 LYS 63 HB2 -0.08 0.17 0.47 -0.04 1.87 2.39 1imlA7 LYS 63 HB3 -0.11 -0.09 0.10 -0.04 1.79 1.64 1imlA7 LYS 63 HG2 -0.08 0.16 -0.42 -0.04 1.46 1.07 1imlA7 LYS 63 HG3 -0.07 -0.08 -0.02 -0.04 1.46 1.25 1imlA7 LYS 63 HD2 -0.10 -0.07 -0.11 -0.04 1.69 1.38 1imlA7 LYS 63 HD3 -0.08 0.05 -0.01 -0.04 1.68 1.59 1imlA7 LYS 63 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.88 1imlA7 LYS 63 HE3 -0.09 -0.04 0.02 -0.04 2.99 2.83 1imlA7 GLY 64 H -0.21 0.07 -0.06 -0.55 8.43 7.69 1imlA7 GLY 64 HA2 -0.21 -0.06 0.34 -0.51 4.01 3.57 1imlA7 GLY 64 HA3 -0.08 0.16 0.35 -0.51 4.01 3.94 1imlA7 PHE 65 H -0.32 0.09 0.07 -0.55 8.34 7.62 1imlA7 PHE 65 HA 0.03 0.07 0.40 -0.75 4.62 4.36 1imlA7 PHE 65 HB2 0.01 0.07 0.09 -0.04 3.15 3.28 1imlA7 PHE 65 HB3 0.02 -0.13 0.22 -0.04 3.06 3.13 1imlA7 PHE 65 HD2 0.01 0.02 0.03 -0.04 7.28 7.31 1imlA7 PHE 65 HE2 0.01 0.02 0.00 -0.04 7.38 7.37 1imlA7 PHE 65 HZ 0.02 0.02 -0.00 -0.04 7.32 7.31 1imlA7 GLY 66 H 0.23 0.05 0.13 -0.55 8.43 8.28 1imlA7 GLY 66 HA2 0.09 0.02 0.39 -0.51 4.01 4.00 1imlA7 GLY 66 HA3 0.08 0.02 0.38 -0.51 4.01 3.98 1imlA7 ARG 67 H 0.06 0.06 0.18 -0.55 8.46 8.20 1imlA7 ARG 67 HA 0.04 0.10 0.23 -0.75 4.34 3.96 1imlA7 ARG 67 HB2 0.03 -0.02 0.11 -0.04 1.90 1.98 1imlA7 ARG 67 HB3 0.03 0.07 0.11 -0.04 1.80 1.98 1imlA7 ARG 67 HG2 0.04 -0.07 0.07 -0.04 1.67 1.67 1imlA7 ARG 67 HG3 0.03 0.02 0.01 -0.04 1.67 1.69 1imlA7 ARG 67 HD2 0.05 0.07 0.06 -0.04 3.22 3.35 1imlA7 ARG 67 HD3 0.05 -0.06 0.12 -0.04 3.22 3.29 1imlA7 GLY 68 H 0.03 0.17 -0.01 -0.55 8.43 8.07 1imlA7 GLY 68 HA2 0.02 0.02 0.34 -0.51 4.01 3.87 1imlA7 GLY 68 HA3 0.02 0.16 0.80 -0.51 4.01 4.48 1imlA7 GLY 69 H 0.03 0.33 -0.31 -0.55 8.43 7.94 1imlA7 GLY 69 HA2 0.03 0.01 0.33 -0.51 4.01 3.88 1imlA7 GLY 69 HA3 0.03 0.05 0.33 -0.51 4.01 3.91 1imlA7 ALA 70 H 0.02 0.09 0.05 -0.55 8.40 8.02 1imlA7 ALA 70 HA 0.01 0.21 0.57 -0.75 4.34 4.38 1imlA7 ALA 70 HB3 0.01 0.02 -0.12 -0.04 1.41 1.28 1imlA7 GLU 71 H 0.02 0.16 0.08 -0.55 8.60 8.31 1imlA7 GLU 71 HA 0.03 0.05 0.38 -0.75 4.29 4.00 1imlA7 GLU 71 HB2 0.02 0.12 0.06 -0.04 2.09 2.25 1imlA7 GLU 71 HB3 0.05 0.15 -0.02 -0.04 1.99 2.13 1imlA7 GLU 71 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 1imlA7 GLU 71 HG3 0.02 -0.07 -0.08 -0.04 2.34 2.16 1imlA7 SER 72 H 0.00 0.35 0.32 -0.55 8.46 8.58 1imlA7 SER 72 HA -0.08 0.00 0.34 -0.75 4.49 4.00 1imlA7 SER 72 HB2 0.18 0.11 0.22 -0.04 3.95 4.42 1imlA7 SER 72 HB3 0.04 -0.04 -0.03 -0.04 3.93 3.86 1imlA7 HIS 73 H 0.29 0.53 0.25 -0.55 8.41 8.93 1imlA7 HIS 73 HA 0.09 -0.06 0.35 -0.75 4.63 4.25 1imlA7 HIS 73 HB2 0.03 0.06 0.12 -0.04 3.26 3.43 1imlA7 HIS 73 HB3 0.05 -0.02 -0.09 -0.04 3.20 3.09 1imlA7 HIS 73 HD2 0.03 -0.01 0.00 -0.04 6.97 6.94 1imlA7 HIS 73 HE1 0.01 0.00 0.00 -0.04 7.75 7.72 1imlA7 THR 74 H 0.18 0.05 0.11 -0.55 8.28 8.08 1imlA7 THR 74 HA 0.10 -0.05 0.38 -0.75 4.39 4.07 1imlA7 THR 74 HB 0.10 0.13 0.26 -0.04 4.32 4.77 1imlA7 THR 74 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.18 1imlA7 PHE 75 H 0.06 0.17 0.05 -0.55 8.34 8.06 1imlA7 PHE 75 HA 0.00 0.12 0.56 -0.75 4.62 4.54 1imlA7 PHE 75 HB2 -0.01 -0.04 0.05 -0.04 3.15 3.10 1imlA7 PHE 75 HB3 0.00 0.14 -0.05 -0.04 3.06 3.11 1imlA7 PHE 75 HD2 -0.01 -0.04 -0.02 -0.04 7.28 7.17 1imlA7 PHE 75 HE2 -0.02 -0.02 0.03 -0.04 7.38 7.33 1imlA7 PHE 75 HZ -0.01 -0.00 0.03 -0.04 7.32 7.29 1imlA7 LYS 76 H 0.02 0.20 -0.05 -0.55 8.42 8.04 1imlA7 LYS 76 HA -0.18 0.23 0.64 -0.75 4.32 4.25 1imlA7 LYS 76 HB2 -0.03 0.02 0.05 -0.04 1.87 1.87 1imlA7 LYS 76 HB3 -0.06 0.03 0.04 -0.04 1.79 1.76 1imlA7 LYS 76 HG2 -0.07 0.03 -0.13 -0.04 1.46 1.24 1imlA7 LYS 76 HG3 -0.03 -0.06 -0.25 -0.04 1.46 1.08 1imlA7 LYS 76 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 1imlA7 LYS 76 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 1imlA7 LYS 76 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.90 1imlA7 LYS 76 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91