============================================================================= 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 20.116 3.851 -4.135 -99.200 -91.000 PHE 12 1.000 18.756 10.706 0.868 -99.200 -91.000 TRP 23 1.040 6.217 2.956 0.996 -99.200 -91.000 TRP6 23 1.020 5.129 0.874 0.842 -99.200 -91.000 HIS 24 0.900 12.367 1.303 -4.322 -99.200 -91.000 HIS 42 0.900 0.253 5.355 -0.265 -99.200 -91.000 HIS 45 0.900 -3.441 -6.059 1.683 -99.200 -91.000 TYR 50 0.840 -3.688 -3.051 -2.070 -99.200 -91.000 HIS 53 0.900 -11.865 5.756 0.639 -99.200 -91.000 TYR 56 0.840 -7.303 0.196 3.206 -99.200 -91.000 PHE 60 1.000 -8.081 -3.374 3.231 -99.200 -91.000 PHE 65 1.000 -17.689 -14.780 -6.044 -99.200 -91.000 HIS 73 0.900 -8.369 -40.534 -8.427 -99.200 -91.000 PHE 75 1.000 -4.149 -37.743 0.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA29 PRO 1 HA -0.16 -0.08 0.20 -0.51 4.44 3.90 1imlA29 PRO 1 HB2 -0.17 -0.02 0.06 -0.04 2.28 2.11 1imlA29 PRO 1 HB3 -0.15 -0.01 0.08 -0.04 2.02 1.90 1imlA29 PRO 1 HG2 -0.11 -0.01 -0.04 -0.04 2.03 1.83 1imlA29 PRO 1 HG3 -0.09 -0.00 0.02 -0.04 2.03 1.91 1imlA29 PRO 1 HD2 -0.09 0.01 0.02 -0.04 3.68 3.57 1imlA29 PRO 1 HD3 -0.08 0.01 0.05 -0.04 3.65 3.58 1imlA29 LYS 2 H -0.18 0.24 0.15 -0.55 8.42 8.07 1imlA29 LYS 2 HA -0.18 -0.03 1.05 -0.75 4.32 4.41 1imlA29 LYS 2 HB2 -0.11 0.25 0.12 -0.04 1.87 2.09 1imlA29 LYS 2 HB3 -0.12 -0.06 -0.03 -0.04 1.79 1.53 1imlA29 LYS 2 HG2 -0.17 -0.00 -0.10 -0.04 1.46 1.14 1imlA29 LYS 2 HG3 -0.11 0.03 -0.10 -0.04 1.46 1.24 1imlA29 LYS 2 HD2 -0.13 -0.03 0.07 -0.04 1.69 1.56 1imlA29 LYS 2 HD3 -0.11 0.01 -0.00 -0.04 1.68 1.54 1imlA29 LYS 2 HE2 -0.08 0.02 -0.05 -0.04 2.99 2.84 1imlA29 LYS 2 HE3 -0.09 -0.03 -0.07 -0.04 2.99 2.76 1imlA29 CYS 3 H -0.15 0.43 0.23 -0.55 8.50 8.45 1imlA29 CYS 3 HA -0.40 0.36 0.41 -0.75 4.58 4.20 1imlA29 CYS 3 HB2 -0.46 0.06 0.02 -0.04 2.97 2.55 1imlA29 CYS 3 HB3 0.03 -0.28 0.25 -0.04 2.97 2.93 1imlA29 PRO 4 HA -0.25 0.09 0.41 -0.51 4.44 4.18 1imlA29 PRO 4 HB2 -0.57 0.01 -0.08 -0.04 2.28 1.60 1imlA29 PRO 4 HB3 -0.46 0.00 0.07 -0.04 2.02 1.59 1imlA29 PRO 4 HG2 -4.19 -0.00 -0.07 -0.04 2.03 -2.27 1imlA29 PRO 4 HG3 -1.17 0.05 0.03 -0.04 2.03 0.91 1imlA29 PRO 4 HD2 -1.17 -0.09 0.15 -0.04 3.68 2.53 1imlA29 PRO 4 HD3 -1.00 0.55 0.39 -0.04 3.65 3.55 1imlA29 LYS 5 H 0.01 -0.18 -0.52 -0.55 8.42 7.18 1imlA29 LYS 5 HA 0.21 0.49 0.89 -0.75 4.32 5.15 1imlA29 LYS 5 HB2 0.51 -0.11 0.10 -0.04 1.87 2.33 1imlA29 LYS 5 HB3 0.20 -0.13 0.08 -0.04 1.79 1.90 1imlA29 LYS 5 HG2 0.19 0.14 0.14 -0.04 1.46 1.89 1imlA29 LYS 5 HG3 0.10 -0.02 -0.06 -0.04 1.46 1.44 1imlA29 LYS 5 HD2 0.03 0.06 0.04 -0.04 1.69 1.78 1imlA29 LYS 5 HD3 0.08 -0.05 -0.16 -0.04 1.68 1.51 1imlA29 LYS 5 HE2 -0.00 0.00 0.17 -0.04 2.99 3.12 1imlA29 LYS 5 HE3 -0.02 -0.01 0.06 -0.04 2.99 2.98 1imlA29 CYS 6 H 0.14 -0.06 0.06 -0.55 8.50 8.10 1imlA29 CYS 6 HA 0.06 0.24 0.54 -0.75 4.58 4.67 1imlA29 CYS 6 HB2 0.05 0.06 0.02 -0.04 2.97 3.06 1imlA29 CYS 6 HB3 0.10 0.01 0.01 -0.04 2.97 3.05 1imlA29 ASP 7 H 0.03 0.16 -0.05 -0.55 8.40 7.99 1imlA29 ASP 7 HA -0.02 0.15 0.30 -0.75 4.63 4.30 1imlA29 ASP 7 HB2 -0.00 0.04 -0.28 -0.04 2.71 2.42 1imlA29 ASP 7 HB3 0.01 0.11 0.29 -0.04 2.70 3.07 1imlA29 LYS 8 H 0.10 -0.03 0.11 -0.55 8.42 8.05 1imlA29 LYS 8 HA 0.02 0.28 0.86 -0.75 4.32 4.73 1imlA29 LYS 8 HB2 0.17 -0.08 -0.02 -0.04 1.87 1.90 1imlA29 LYS 8 HB3 0.11 0.05 0.11 -0.04 1.79 2.02 1imlA29 LYS 8 HG2 0.01 -0.00 0.11 -0.04 1.46 1.54 1imlA29 LYS 8 HG3 0.01 0.11 -0.10 -0.04 1.46 1.45 1imlA29 LYS 8 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 1imlA29 LYS 8 HD3 -0.10 -0.03 -0.04 -0.04 1.68 1.47 1imlA29 LYS 8 HE2 -0.08 -0.02 0.02 -0.04 2.99 2.87 1imlA29 LYS 8 HE3 -0.17 0.01 0.02 -0.04 2.99 2.81 1imlA29 GLU 9 H -0.01 0.22 0.17 -0.55 8.60 8.44 1imlA29 GLU 9 HA -0.12 0.13 1.04 -0.75 4.29 4.58 1imlA29 GLU 9 HB2 -0.32 0.08 -0.23 -0.04 2.09 1.59 1imlA29 GLU 9 HB3 -0.16 0.06 -0.00 -0.04 1.99 1.84 1imlA29 GLU 9 HG2 -0.13 0.04 -0.04 -0.04 2.34 2.17 1imlA29 GLU 9 HG3 -0.07 -0.04 0.01 -0.04 2.34 2.20 1imlA29 VAL 10 H -0.21 0.56 0.21 -0.55 8.24 8.26 1imlA29 VAL 10 HA 0.18 0.04 0.09 -0.75 4.13 3.69 1imlA29 VAL 10 HB -0.23 0.14 -0.08 -0.04 2.12 1.91 1imlA29 VAL 10 HG13 -0.07 0.06 -0.23 -0.04 0.97 0.69 1imlA29 VAL 10 HG23 -0.79 -0.04 -0.39 -0.04 0.95 -0.32 1imlA29 TYR 11 H 0.20 0.13 0.16 -0.55 8.29 8.23 1imlA29 TYR 11 HA -0.11 0.15 0.76 -0.75 4.56 4.60 1imlA29 TYR 11 HB2 0.05 -0.01 0.03 -0.04 3.06 3.09 1imlA29 TYR 11 HB3 0.07 -0.08 0.04 -0.04 2.98 2.97 1imlA29 TYR 11 HD2 0.03 -0.02 0.06 -0.04 7.15 7.17 1imlA29 TYR 11 HE2 0.01 0.01 0.00 -0.04 6.85 6.82 1imlA29 PHE 12 H 0.25 0.15 0.04 -0.55 8.34 8.24 1imlA29 PHE 12 HA 0.07 0.14 -0.08 -0.75 4.62 3.99 1imlA29 PHE 12 HB2 0.07 -0.05 0.22 -0.04 3.15 3.35 1imlA29 PHE 12 HB3 0.05 0.06 0.15 -0.04 3.06 3.28 1imlA29 PHE 12 HD2 0.06 -0.01 0.05 -0.04 7.28 7.34 1imlA29 PHE 12 HE2 0.03 0.02 0.01 -0.04 7.38 7.40 1imlA29 PHE 12 HZ 0.02 0.02 0.01 -0.04 7.32 7.33 1imlA29 ALA 13 H 0.25 0.12 0.11 -0.55 8.40 8.34 1imlA29 ALA 13 HA 0.12 0.09 -0.09 -0.75 4.34 3.71 1imlA29 ALA 13 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 1imlA29 GLU 14 H 0.16 0.22 -0.81 -0.55 8.60 7.63 1imlA29 GLU 14 HA 0.10 0.13 0.80 -0.75 4.29 4.57 1imlA29 GLU 14 HB2 0.22 0.01 0.16 -0.04 2.09 2.44 1imlA29 GLU 14 HB3 0.17 -0.12 0.25 -0.04 1.99 2.25 1imlA29 GLU 14 HG2 0.08 0.08 -0.08 -0.04 2.34 2.38 1imlA29 GLU 14 HG3 0.11 -0.07 -0.12 -0.04 2.34 2.22 1imlA29 ARG 15 H 0.11 0.25 -0.11 -0.55 8.46 8.16 1imlA29 ARG 15 HA 0.06 0.35 0.66 -0.75 4.34 4.66 1imlA29 ARG 15 HB2 0.04 -0.13 -0.20 -0.04 1.90 1.57 1imlA29 ARG 15 HB3 0.04 0.12 -0.11 -0.04 1.80 1.82 1imlA29 ARG 15 HG2 0.14 -0.08 -0.01 -0.04 1.67 1.67 1imlA29 ARG 15 HG3 0.09 -0.05 0.04 -0.04 1.67 1.71 1imlA29 ARG 15 HD2 0.09 -0.03 -0.09 -0.04 3.22 3.14 1imlA29 ARG 15 HD3 0.07 -0.08 -0.39 -0.04 3.22 2.78 1imlA29 VAL 16 H 0.09 0.50 0.04 -0.55 8.24 8.33 1imlA29 VAL 16 HA 0.05 0.08 0.46 -0.75 4.13 3.97 1imlA29 VAL 16 HB -0.05 0.05 0.05 -0.04 2.12 2.13 1imlA29 VAL 16 HG13 -0.01 -0.01 -0.28 -0.04 0.97 0.63 1imlA29 VAL 16 HG23 -0.13 0.01 -0.19 -0.04 0.95 0.59 1imlA29 THR 17 H 0.08 0.20 0.08 -0.55 8.28 8.09 1imlA29 THR 17 HA 0.23 0.10 0.86 -0.75 4.39 4.83 1imlA29 THR 17 HB 0.08 0.02 0.10 -0.04 4.32 4.48 1imlA29 THR 17 HG23 0.07 -0.01 -0.12 -0.04 1.22 1.13 1imlA29 SER 18 H 0.35 0.50 0.06 -0.55 8.46 8.83 1imlA29 SER 18 HA 0.21 0.06 0.65 -0.75 4.49 4.66 1imlA29 SER 18 HB2 0.35 0.02 -0.09 -0.04 3.95 4.19 1imlA29 SER 18 HB3 0.31 0.01 -0.01 -0.04 3.93 4.20 1imlA29 LEU 19 H 0.13 0.21 0.10 -0.55 8.37 8.26 1imlA29 LEU 19 HA 0.08 0.04 0.26 -0.75 4.35 3.98 1imlA29 LEU 19 HB2 0.37 0.12 -0.63 -0.04 1.64 1.46 1imlA29 LEU 19 HB3 0.17 0.04 0.09 -0.04 1.64 1.89 1imlA29 LEU 19 HG 0.01 0.04 0.01 -0.04 1.64 1.66 1imlA29 LEU 19 HD13 -0.08 -0.03 -0.04 -0.04 0.93 0.75 1imlA29 LEU 19 HD23 0.07 0.00 -0.15 -0.04 0.89 0.77 1imlA29 GLY 20 H 0.11 -0.01 -0.46 -0.55 8.43 7.52 1imlA29 GLY 20 HA2 0.03 -0.04 0.17 -0.51 4.01 3.67 1imlA29 GLY 20 HA3 0.03 0.15 0.56 -0.51 4.01 4.24 1imlA29 LYS 21 H 0.08 0.40 -0.07 -0.55 8.42 8.28 1imlA29 LYS 21 HA -0.09 -0.02 0.30 -0.75 4.32 3.76 1imlA29 LYS 21 HB2 -0.22 -0.01 -0.15 -0.04 1.87 1.45 1imlA29 LYS 21 HB3 -0.35 0.12 0.17 -0.04 1.79 1.69 1imlA29 LYS 21 HG2 -0.16 -0.06 0.15 -0.04 1.46 1.36 1imlA29 LYS 21 HG3 -0.10 0.09 0.39 -0.04 1.46 1.80 1imlA29 LYS 21 HD2 -0.08 -0.07 0.06 -0.04 1.69 1.56 1imlA29 LYS 21 HD3 -0.07 0.12 -0.06 -0.04 1.68 1.63 1imlA29 LYS 21 HE2 -0.19 0.01 0.01 -0.04 2.99 2.79 1imlA29 LYS 21 HE3 -0.10 -0.04 -0.01 -0.04 2.99 2.80 1imlA29 ASP 22 H -0.19 0.09 0.12 -0.55 8.40 7.87 1imlA29 ASP 22 HA 0.12 0.03 0.77 -0.75 4.63 4.79 1imlA29 ASP 22 HB2 -0.14 0.03 -0.18 -0.04 2.71 2.37 1imlA29 ASP 22 HB3 -0.01 0.01 -0.03 -0.04 2.70 2.63 1imlA29 TRP 23 H 0.23 0.52 0.26 -0.55 7.97 8.43 1imlA29 TRP 23 HA -0.27 0.04 0.81 -0.75 4.62 4.44 1imlA29 TRP 23 HB2 -0.11 0.10 -0.16 -0.04 3.23 3.02 1imlA29 TRP 23 HB3 -0.13 -0.13 -0.00 -0.04 3.23 2.93 1imlA29 TRP 23 HD1 -0.05 0.07 -0.03 -0.04 7.22 7.17 1imlA29 TRP 23 HE1 0.02 0.30 0.09 -0.04 10.20 10.57 1imlA29 TRP 23 HE3 -0.08 -0.14 -0.05 -0.04 7.59 7.28 1imlA29 TRP 23 HZ2 0.04 -0.01 -0.21 -0.04 7.44 7.22 1imlA29 TRP 23 HZ3 -0.06 0.34 -0.29 -0.04 7.13 7.08 1imlA29 TRP 23 HH2 -0.01 -0.15 -0.33 -0.04 7.19 6.65 1imlA29 HIS 24 H 0.03 0.02 0.14 -0.55 8.41 8.06 1imlA29 HIS 24 HA 0.08 0.59 0.68 -0.75 4.63 5.22 1imlA29 HIS 24 HB2 0.07 -0.09 0.11 -0.04 3.26 3.31 1imlA29 HIS 24 HB3 0.05 0.03 0.13 -0.04 3.20 3.37 1imlA29 HIS 24 HD2 0.05 0.21 -0.05 -0.04 6.97 7.14 1imlA29 HIS 24 HE1 -0.01 -0.14 -0.16 -0.04 7.75 7.39 1imlA29 ARG 25 H 0.15 0.25 0.07 -0.55 8.46 8.37 1imlA29 ARG 25 HA 0.01 0.10 0.28 -0.75 4.34 3.99 1imlA29 ARG 25 HB2 0.06 0.07 -0.05 -0.04 1.90 1.94 1imlA29 ARG 25 HB3 0.05 -0.02 0.13 -0.04 1.80 1.92 1imlA29 ARG 25 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.61 1imlA29 ARG 25 HG3 0.00 -0.00 -0.12 -0.04 1.67 1.50 1imlA29 ARG 25 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 1imlA29 ARG 25 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.14 1imlA29 PRO 26 HA 0.00 0.12 0.29 -0.51 4.44 4.33 1imlA29 PRO 26 HB2 0.02 0.06 -0.18 -0.04 2.28 2.13 1imlA29 PRO 26 HB3 0.01 0.05 0.03 -0.04 2.02 2.06 1imlA29 PRO 26 HG2 0.03 0.01 -0.02 -0.04 2.03 2.01 1imlA29 PRO 26 HG3 0.02 0.07 0.03 -0.04 2.03 2.10 1imlA29 PRO 26 HD2 0.12 -0.09 0.09 -0.04 3.68 3.75 1imlA29 PRO 26 HD3 0.05 0.15 0.13 -0.04 3.65 3.94 1imlA29 CYS 27 H 0.08 0.02 -0.64 -0.55 8.50 7.42 1imlA29 CYS 27 HA 0.03 0.10 0.34 -0.75 4.58 4.29 1imlA29 CYS 27 HB2 0.18 0.00 0.07 -0.04 2.97 3.18 1imlA29 CYS 27 HB3 0.14 0.02 -0.13 -0.04 2.97 2.96 1imlA29 LEU 28 H -0.09 0.35 -0.25 -0.55 8.37 7.83 1imlA29 LEU 28 HA -0.39 0.03 0.39 -0.75 4.35 3.63 1imlA29 LEU 28 HB2 -0.36 0.09 0.07 -0.04 1.64 1.39 1imlA29 LEU 28 HB3 -0.34 0.05 0.17 -0.04 1.64 1.48 1imlA29 LEU 28 HG -0.91 -0.07 -0.05 -0.04 1.64 0.57 1imlA29 LEU 28 HD13 -1.50 -0.01 -0.11 -0.04 0.93 -0.73 1imlA29 LEU 28 HD23 -0.85 -0.01 -0.11 -0.04 0.89 -0.12 1imlA29 LYS 29 H -0.17 0.56 0.42 -0.55 8.42 8.68 1imlA29 LYS 29 HA -0.09 0.07 0.87 -0.75 4.32 4.42 1imlA29 LYS 29 HB2 -0.05 0.09 -0.14 -0.04 1.87 1.73 1imlA29 LYS 29 HB3 -0.04 -0.04 -0.29 -0.04 1.79 1.38 1imlA29 LYS 29 HG2 -0.06 -0.13 -0.21 -0.04 1.46 1.02 1imlA29 LYS 29 HG3 -0.06 0.14 -0.67 -0.04 1.46 0.84 1imlA29 LYS 29 HD2 -0.02 -0.07 -0.21 -0.04 1.69 1.35 1imlA29 LYS 29 HD3 -0.02 -0.07 -0.07 -0.04 1.68 1.47 1imlA29 LYS 29 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1imlA29 LYS 29 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.95 1imlA29 CYS 30 H -0.02 0.64 0.18 -0.55 8.50 8.75 1imlA29 CYS 30 HA 0.05 0.05 0.27 -0.75 4.58 4.20 1imlA29 CYS 30 HB2 0.05 0.18 0.16 -0.04 2.97 3.32 1imlA29 CYS 30 HB3 0.05 -0.28 0.25 -0.04 2.97 2.95 1imlA29 GLU 31 H 0.07 0.39 0.32 -0.55 8.60 8.83 1imlA29 GLU 31 HA 0.05 0.17 0.13 -0.75 4.29 3.88 1imlA29 GLU 31 HB2 -0.07 0.15 0.17 -0.04 2.09 2.29 1imlA29 GLU 31 HB3 0.20 -0.00 0.13 -0.04 1.99 2.28 1imlA29 GLU 31 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 1imlA29 GLU 31 HG3 0.06 -0.01 0.10 -0.04 2.34 2.45 1imlA29 LYS 32 H 0.17 -0.17 -0.37 -0.55 8.42 7.50 1imlA29 LYS 32 HA 0.06 0.28 0.89 -0.75 4.32 4.80 1imlA29 LYS 32 HB2 0.07 -0.24 0.16 -0.04 1.87 1.82 1imlA29 LYS 32 HB3 0.03 0.10 0.07 -0.04 1.79 1.94 1imlA29 LYS 32 HG2 0.12 -0.11 -0.06 -0.04 1.46 1.37 1imlA29 LYS 32 HG3 -0.05 0.02 -0.05 -0.04 1.46 1.34 1imlA29 LYS 32 HD2 0.09 0.11 -0.37 -0.04 1.69 1.47 1imlA29 LYS 32 HD3 -0.17 0.03 -0.12 -0.04 1.68 1.38 1imlA29 LYS 32 HE2 -0.06 0.02 -0.02 -0.04 2.99 2.89 1imlA29 LYS 32 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.96 1imlA29 CYS 33 H 0.07 -0.09 0.07 -0.55 8.50 8.00 1imlA29 CYS 33 HA 0.02 0.27 0.31 -0.75 4.58 4.43 1imlA29 CYS 33 HB2 0.02 0.09 -0.03 -0.04 2.97 3.01 1imlA29 CYS 33 HB3 0.03 -0.03 -0.05 -0.04 2.97 2.89 1imlA29 GLY 34 H 0.04 0.07 0.08 -0.55 8.43 8.08 1imlA29 GLY 34 HA2 0.01 0.21 0.22 -0.51 4.01 3.94 1imlA29 GLY 34 HA3 0.01 0.13 0.33 -0.51 4.01 3.98 1imlA29 LYS 35 H 0.02 -0.06 0.16 -0.55 8.42 7.98 1imlA29 LYS 35 HA 0.00 0.21 0.95 -0.75 4.32 4.73 1imlA29 LYS 35 HB2 0.00 0.12 0.05 -0.04 1.87 2.00 1imlA29 LYS 35 HB3 0.01 0.02 -0.00 -0.04 1.79 1.78 1imlA29 LYS 35 HG2 0.03 -0.17 0.06 -0.04 1.46 1.34 1imlA29 LYS 35 HG3 0.01 -0.01 -0.17 -0.04 1.46 1.25 1imlA29 LYS 35 HD2 0.01 0.07 -0.01 -0.04 1.69 1.73 1imlA29 LYS 35 HD3 0.03 -0.04 0.00 -0.04 1.68 1.62 1imlA29 LYS 35 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 1imlA29 LYS 35 HE3 0.02 -0.01 -0.13 -0.04 2.99 2.83 1imlA29 THR 36 H -0.01 0.14 0.14 -0.55 8.28 8.00 1imlA29 THR 36 HA -0.05 0.12 0.62 -0.75 4.39 4.33 1imlA29 THR 36 HB -0.02 -0.06 0.07 -0.04 4.32 4.27 1imlA29 THR 36 HG23 -0.04 0.06 -0.03 -0.04 1.22 1.16 1imlA29 LEU 37 H -0.09 0.53 0.31 -0.55 8.37 8.56 1imlA29 LEU 37 HA -0.03 0.08 0.73 -0.75 4.35 4.37 1imlA29 LEU 37 HB2 -0.24 0.22 0.05 -0.04 1.64 1.63 1imlA29 LEU 37 HB3 -0.04 -0.20 0.01 -0.04 1.64 1.37 1imlA29 LEU 37 HG -0.07 0.06 -0.12 -0.04 1.64 1.46 1imlA29 LEU 37 HD13 -0.12 -0.02 -0.40 -0.04 0.93 0.35 1imlA29 LEU 37 HD23 0.02 -0.01 -0.28 -0.04 0.89 0.58 1imlA29 THR 38 H -0.01 -0.03 0.11 -0.55 8.28 7.81 1imlA29 THR 38 HA -0.04 0.30 0.78 -0.75 4.39 4.68 1imlA29 THR 38 HB -0.01 0.10 0.04 -0.04 4.32 4.41 1imlA29 THR 38 HG23 0.01 -0.07 -0.01 -0.04 1.22 1.11 1imlA29 SER 39 H -0.00 0.18 0.15 -0.55 8.46 8.24 1imlA29 SER 39 HA -0.00 0.14 0.35 -0.75 4.49 4.21 1imlA29 SER 39 HB2 0.02 0.05 0.14 -0.04 3.95 4.12 1imlA29 SER 39 HB3 0.01 0.03 0.16 -0.04 3.93 4.09 1imlA29 GLY 40 H 0.03 -0.02 -0.34 -0.55 8.43 7.56 1imlA29 GLY 40 HA2 0.06 0.12 0.53 -0.51 4.01 4.21 1imlA29 GLY 40 HA3 0.02 0.07 0.21 -0.51 4.01 3.80 1imlA29 GLY 41 H 0.12 0.10 0.06 -0.55 8.43 8.16 1imlA29 GLY 41 HA2 -0.02 0.25 0.75 -0.51 4.01 4.48 1imlA29 GLY 41 HA3 0.01 0.00 0.37 -0.51 4.01 3.89 1imlA29 HIS 42 H 0.10 -0.05 0.11 -0.55 8.41 8.03 1imlA29 HIS 42 HA -0.05 -0.08 0.88 -0.75 4.63 4.62 1imlA29 HIS 42 HB2 -0.13 0.14 0.18 -0.04 3.26 3.41 1imlA29 HIS 42 HB3 -0.12 -0.10 -0.05 -0.04 3.20 2.89 1imlA29 HIS 42 HD2 -0.12 -0.21 -0.05 -0.04 6.97 6.55 1imlA29 HIS 42 HE1 -0.38 -0.02 -0.20 -0.04 7.75 7.11 1imlA29 ALA 43 H 0.02 0.54 0.29 -0.55 8.40 8.70 1imlA29 ALA 43 HA -0.38 0.17 0.63 -0.75 4.34 4.01 1imlA29 ALA 43 HB3 -0.29 0.02 -0.13 -0.04 1.41 0.97 1imlA29 GLU 44 H 0.10 0.31 0.14 -0.55 8.60 8.60 1imlA29 GLU 44 HA 0.14 0.15 0.44 -0.75 4.29 4.27 1imlA29 GLU 44 HB2 0.17 -0.01 -0.47 -0.04 2.09 1.74 1imlA29 GLU 44 HB3 -0.02 0.14 -0.23 -0.04 1.99 1.84 1imlA29 GLU 44 HG2 0.44 0.06 -0.31 -0.04 2.34 2.49 1imlA29 GLU 44 HG3 0.23 -0.03 -0.16 -0.04 2.34 2.34 1imlA29 HIS 45 H 0.19 0.64 0.05 -0.55 8.41 8.75 1imlA29 HIS 45 HA 0.28 0.11 0.72 -0.75 4.63 4.98 1imlA29 HIS 45 HB2 0.23 0.01 0.12 -0.04 3.26 3.59 1imlA29 HIS 45 HB3 0.55 0.03 -0.04 -0.04 3.20 3.70 1imlA29 HIS 45 HD2 0.40 -0.03 -0.07 -0.04 6.97 7.23 1imlA29 HIS 45 HE1 0.12 0.02 -0.02 -0.04 7.75 7.83 1imlA29 GLU 46 H 0.25 0.19 0.09 -0.55 8.60 8.59 1imlA29 GLU 46 HA 0.13 0.04 0.27 -0.75 4.29 3.98 1imlA29 GLU 46 HB2 0.21 -0.06 -0.14 -0.04 2.09 2.06 1imlA29 GLU 46 HB3 0.27 0.18 -0.30 -0.04 1.99 2.09 1imlA29 GLU 46 HG2 0.10 0.03 0.05 -0.04 2.34 2.48 1imlA29 GLU 46 HG3 0.09 0.04 0.13 -0.04 2.34 2.55 1imlA29 GLY 47 H 0.22 -0.01 -0.37 -0.55 8.43 7.73 1imlA29 GLY 47 HA2 0.39 -0.08 0.05 -0.51 4.01 3.86 1imlA29 GLY 47 HA3 0.08 0.22 0.38 -0.51 4.01 4.18 1imlA29 LYS 48 H 0.09 0.22 -0.46 -0.55 8.42 7.71 1imlA29 LYS 48 HA -0.03 0.20 0.90 -0.75 4.32 4.64 1imlA29 LYS 48 HB2 -0.33 -0.03 0.13 -0.04 1.87 1.60 1imlA29 LYS 48 HB3 -0.06 0.07 0.06 -0.04 1.79 1.82 1imlA29 LYS 48 HG2 0.02 0.08 -0.11 -0.04 1.46 1.41 1imlA29 LYS 48 HG3 -0.29 -0.05 0.19 -0.04 1.46 1.27 1imlA29 LYS 48 HD2 0.05 -0.07 0.02 -0.04 1.69 1.65 1imlA29 LYS 48 HD3 0.02 0.01 0.01 -0.04 1.68 1.69 1imlA29 LYS 48 HE2 0.09 0.04 0.00 -0.04 2.99 3.08 1imlA29 LYS 48 HE3 0.20 0.01 -0.03 -0.04 2.99 3.13 1imlA29 PRO 49 HA -0.21 0.04 0.85 -0.51 4.44 4.61 1imlA29 PRO 49 HB2 -0.29 -0.10 -0.06 -0.04 2.28 1.80 1imlA29 PRO 49 HB3 -0.38 0.09 0.10 -0.04 2.02 1.79 1imlA29 PRO 49 HG2 -0.39 -0.02 0.10 -0.04 2.03 1.67 1imlA29 PRO 49 HG3 -1.07 0.01 -0.04 -0.04 2.03 0.89 1imlA29 PRO 49 HD2 -0.17 0.16 0.22 -0.04 3.68 3.85 1imlA29 PRO 49 HD3 -0.05 0.17 -0.19 -0.04 3.65 3.55 1imlA29 TYR 50 H 0.06 0.47 0.09 -0.55 8.29 8.36 1imlA29 TYR 50 HA 0.00 0.04 0.31 -0.75 4.56 4.16 1imlA29 TYR 50 HB2 0.11 0.09 -0.26 -0.04 3.06 2.95 1imlA29 TYR 50 HB3 0.05 -0.20 0.10 -0.04 2.98 2.89 1imlA29 TYR 50 HD2 0.11 -0.20 -0.19 -0.04 7.15 6.83 1imlA29 TYR 50 HE2 -0.14 -0.04 -0.04 -0.04 6.85 6.59 1imlA29 CYS 51 H 0.18 0.05 0.08 -0.55 8.50 8.27 1imlA29 CYS 51 HA 0.07 0.13 0.38 -0.75 4.58 4.41 1imlA29 CYS 51 HB2 0.09 -0.20 0.00 -0.04 2.97 2.82 1imlA29 CYS 51 HB3 0.07 0.15 -0.29 -0.04 2.97 2.87 1imlA29 ASN 52 H 0.02 0.45 0.49 -0.55 8.53 8.94 1imlA29 ASN 52 HA -0.23 0.04 0.11 -0.75 4.76 3.93 1imlA29 ASN 52 HB2 -0.12 0.00 -0.40 -0.04 2.88 2.32 1imlA29 ASN 52 HB3 0.00 0.03 0.07 -0.04 2.79 2.85 1imlA29 ASN 52 HD21 -0.05 -0.01 -0.06 -0.04 7.03 6.87 1imlA29 ASN 52 HD22 -0.09 -0.02 -0.03 -0.04 7.74 7.56 1imlA29 HIS 53 H 0.09 0.24 -0.03 -0.55 8.41 8.17 1imlA29 HIS 53 HA 0.03 -0.09 0.48 -0.75 4.63 4.30 1imlA29 HIS 53 HB2 -0.01 0.01 -0.16 -0.04 3.26 3.07 1imlA29 HIS 53 HB3 0.00 0.03 -0.08 -0.04 3.20 3.12 1imlA29 HIS 53 HD2 0.01 -0.00 0.02 -0.04 6.97 6.95 1imlA29 HIS 53 HE1 -0.04 0.00 -0.03 -0.04 7.75 7.64 1imlA29 PRO 54 HA 0.24 0.14 0.36 -0.51 4.44 4.66 1imlA29 PRO 54 HB2 0.06 0.06 -0.12 -0.04 2.28 2.24 1imlA29 PRO 54 HB3 0.11 0.10 0.06 -0.04 2.02 2.24 1imlA29 PRO 54 HG2 0.04 0.05 0.00 -0.04 2.03 2.09 1imlA29 PRO 54 HG3 0.05 0.09 0.05 -0.04 2.03 2.18 1imlA29 PRO 54 HD2 0.05 0.01 0.14 -0.04 3.68 3.84 1imlA29 PRO 54 HD3 0.06 0.19 0.38 -0.04 3.65 4.24 1imlA29 CYS 55 H 0.06 0.18 -0.15 -0.55 8.50 8.04 1imlA29 CYS 55 HA 0.01 0.13 0.21 -0.75 4.58 4.18 1imlA29 CYS 55 HB2 0.07 -0.06 0.10 -0.04 2.97 3.04 1imlA29 CYS 55 HB3 0.01 0.07 0.03 -0.04 2.97 3.05 1imlA29 TYR 56 H 0.05 0.30 -0.23 -0.55 8.29 7.86 1imlA29 TYR 56 HA -0.16 0.03 0.36 -0.75 4.56 4.03 1imlA29 TYR 56 HB2 -0.16 0.01 -0.12 -0.04 3.06 2.75 1imlA29 TYR 56 HB3 -0.33 0.20 0.03 -0.04 2.98 2.85 1imlA29 TYR 56 HD2 -0.32 -0.02 -0.31 -0.04 7.15 6.46 1imlA29 TYR 56 HE2 -0.28 0.03 -0.10 -0.04 6.85 6.46 1imlA29 SER 57 H -0.18 0.10 -0.19 -0.55 8.46 7.65 1imlA29 SER 57 HA -0.07 0.11 0.42 -0.75 4.49 4.20 1imlA29 SER 57 HB2 -0.82 -0.07 0.13 -0.04 3.95 3.15 1imlA29 SER 57 HB3 -0.04 0.02 -0.12 -0.04 3.93 3.76 1imlA29 ALA 58 H -0.02 0.48 -0.19 -0.55 8.40 8.12 1imlA29 ALA 58 HA 0.03 0.08 0.61 -0.75 4.34 4.30 1imlA29 ALA 58 HB3 0.02 -0.05 -0.02 -0.04 1.41 1.32 1imlA29 MET 59 H 0.01 0.35 -0.15 -0.55 8.47 8.13 1imlA29 MET 59 HA -0.02 0.07 0.44 -0.75 4.52 4.26 1imlA29 MET 59 HB2 -0.03 0.20 0.16 -0.04 2.15 2.44 1imlA29 MET 59 HB3 -0.03 -0.02 -0.08 -0.04 2.03 1.86 1imlA29 MET 59 HG2 -0.08 -0.03 -0.01 -0.04 2.63 2.46 1imlA29 MET 59 HG3 -0.07 -0.01 0.05 -0.04 2.56 2.49 1imlA29 MET 59 HE3 -0.03 -0.01 0.00 -0.04 2.10 2.02 1imlA29 PHE 60 H 0.16 0.32 -0.24 -0.55 8.34 8.03 1imlA29 PHE 60 HA -0.21 -0.05 0.38 -0.75 4.62 3.98 1imlA29 PHE 60 HB2 -0.28 0.14 0.24 -0.04 3.15 3.21 1imlA29 PHE 60 HB3 -0.20 -0.06 0.13 -0.04 3.06 2.89 1imlA29 PHE 60 HD2 -0.37 0.00 0.05 -0.04 7.28 6.93 1imlA29 PHE 60 HE2 -0.28 -0.05 -0.04 -0.04 7.38 6.97 1imlA29 PHE 60 HZ 0.06 -0.06 -0.10 -0.04 7.32 7.18 1imlA29 GLY 61 H -0.12 0.30 0.39 -0.55 8.43 8.45 1imlA29 GLY 61 HA2 -0.04 -0.06 0.26 -0.51 4.01 3.66 1imlA29 GLY 61 HA3 -0.00 0.11 0.71 -0.51 4.01 4.32 1imlA29 PRO 62 HA -0.03 0.07 0.58 -0.51 4.44 4.56 1imlA29 PRO 62 HB2 -0.03 -0.01 -0.08 -0.04 2.28 2.12 1imlA29 PRO 62 HB3 -0.04 0.04 0.13 -0.04 2.02 2.11 1imlA29 PRO 62 HG2 -0.09 0.00 0.08 -0.04 2.03 1.98 1imlA29 PRO 62 HG3 -0.13 0.05 0.12 -0.04 2.03 2.03 1imlA29 PRO 62 HD2 -0.09 0.08 0.20 -0.04 3.68 3.83 1imlA29 PRO 62 HD3 -0.16 -0.05 0.32 -0.04 3.65 3.72 1imlA29 LYS 63 H 0.03 0.22 0.26 -0.55 8.42 8.38 1imlA29 LYS 63 HA 0.02 0.06 0.54 -0.75 4.32 4.19 1imlA29 LYS 63 HB2 0.02 -0.07 0.02 -0.04 1.87 1.80 1imlA29 LYS 63 HB3 0.01 0.17 -0.13 -0.04 1.79 1.80 1imlA29 LYS 63 HG2 0.05 -0.06 0.00 -0.04 1.46 1.41 1imlA29 LYS 63 HG3 0.02 -0.03 -0.07 -0.04 1.46 1.35 1imlA29 LYS 63 HD2 0.01 0.10 -0.12 -0.04 1.69 1.64 1imlA29 LYS 63 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 1imlA29 LYS 63 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.91 1imlA29 LYS 63 HE3 0.01 0.10 0.02 -0.04 2.99 3.08 1imlA29 GLY 64 H 0.02 0.18 0.06 -0.55 8.43 8.14 1imlA29 GLY 64 HA2 -0.01 0.01 0.38 -0.51 4.01 3.88 1imlA29 GLY 64 HA3 0.06 0.16 0.56 -0.51 4.01 4.28 1imlA29 PHE 65 H 0.25 0.41 -0.33 -0.55 8.34 8.12 1imlA29 PHE 65 HA -0.01 0.06 0.54 -0.75 4.62 4.45 1imlA29 PHE 65 HB2 -0.02 0.01 0.14 -0.04 3.15 3.24 1imlA29 PHE 65 HB3 -0.01 0.05 -0.03 -0.04 3.06 3.02 1imlA29 PHE 65 HD2 -0.01 0.05 0.02 -0.04 7.28 7.30 1imlA29 PHE 65 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.34 1imlA29 PHE 65 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 1imlA29 GLY 66 H -0.06 0.19 0.07 -0.55 8.43 8.09 1imlA29 GLY 66 HA2 0.05 0.18 0.66 -0.51 4.01 4.39 1imlA29 GLY 66 HA3 0.01 -0.10 0.31 -0.51 4.01 3.72 1imlA29 ARG 67 H -0.01 0.07 0.09 -0.55 8.46 8.06 1imlA29 ARG 67 HA -0.01 -0.10 0.39 -0.75 4.34 3.86 1imlA29 ARG 67 HB2 -0.05 -0.10 -0.28 -0.04 1.90 1.42 1imlA29 ARG 67 HB3 -0.02 0.15 0.22 -0.04 1.80 2.11 1imlA29 ARG 67 HG2 -0.02 -0.00 -0.03 -0.04 1.67 1.58 1imlA29 ARG 67 HG3 -0.04 -0.05 0.01 -0.04 1.67 1.56 1imlA29 ARG 67 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1imlA29 ARG 67 HD3 -0.05 -0.02 -0.00 -0.04 3.22 3.10 1imlA29 GLY 68 H 0.00 -0.01 -0.01 -0.55 8.43 7.87 1imlA29 GLY 68 HA2 0.02 0.25 0.70 -0.51 4.01 4.47 1imlA29 GLY 68 HA3 0.01 -0.09 0.33 -0.51 4.01 3.75 1imlA29 GLY 69 H 0.01 0.09 -0.08 -0.55 8.43 7.90 1imlA29 GLY 69 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1imlA29 GLY 69 HA3 0.01 0.12 0.41 -0.51 4.01 4.04 1imlA29 ALA 70 H 0.01 0.14 0.10 -0.55 8.40 8.11 1imlA29 ALA 70 HA 0.03 0.06 0.67 -0.75 4.34 4.35 1imlA29 ALA 70 HB3 0.03 0.02 0.00 -0.04 1.41 1.42 1imlA29 GLU 71 H 0.05 0.09 0.13 -0.55 8.60 8.33 1imlA29 GLU 71 HA 0.04 -0.13 0.29 -0.75 4.29 3.73 1imlA29 GLU 71 HB2 0.01 0.25 0.18 -0.04 2.09 2.49 1imlA29 GLU 71 HB3 -0.02 -0.00 -0.08 -0.04 1.99 1.85 1imlA29 GLU 71 HG2 0.21 -0.02 -0.03 -0.04 2.34 2.46 1imlA29 GLU 71 HG3 0.09 -0.11 -0.18 -0.04 2.34 2.10 1imlA29 SER 72 H 0.01 -0.02 -0.01 -0.55 8.46 7.89 1imlA29 SER 72 HA 0.02 0.23 0.52 -0.75 4.49 4.50 1imlA29 SER 72 HB2 0.04 0.07 -0.01 -0.04 3.95 4.00 1imlA29 SER 72 HB3 0.02 0.08 0.01 -0.04 3.93 4.00 1imlA29 HIS 73 H 0.04 -0.07 0.10 -0.55 8.41 7.93 1imlA29 HIS 73 HA -0.09 0.28 0.89 -0.75 4.63 4.96 1imlA29 HIS 73 HB2 -0.04 -0.01 -0.05 -0.04 3.26 3.12 1imlA29 HIS 73 HB3 -0.05 -0.00 0.06 -0.04 3.20 3.16 1imlA29 HIS 73 HD2 -0.05 -0.01 -0.07 -0.04 6.97 6.79 1imlA29 HIS 73 HE1 -0.03 0.00 0.01 -0.04 7.75 7.69 1imlA29 THR 74 H -0.00 -0.02 0.15 -0.55 8.28 7.85 1imlA29 THR 74 HA -0.42 0.17 0.64 -0.75 4.39 4.03 1imlA29 THR 74 HB -0.04 0.07 -0.12 -0.04 4.32 4.19 1imlA29 THR 74 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 1imlA29 PHE 75 H -0.92 0.20 0.02 -0.55 8.34 7.09 1imlA29 PHE 75 HA 0.01 -0.08 0.17 -0.75 4.62 3.97 1imlA29 PHE 75 HB2 0.00 0.13 0.08 -0.04 3.15 3.32 1imlA29 PHE 75 HB3 0.00 -0.05 0.08 -0.04 3.06 3.05 1imlA29 PHE 75 HD2 -0.00 0.01 0.06 -0.04 7.28 7.30 1imlA29 PHE 75 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1imlA29 PHE 75 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 1imlA29 LYS 76 H 0.11 0.09 0.33 -0.55 8.42 8.39 1imlA29 LYS 76 HA 0.11 0.13 0.12 -0.75 4.32 3.92 1imlA29 LYS 76 HB2 0.05 -0.03 0.16 -0.04 1.87 2.01 1imlA29 LYS 76 HB3 0.05 0.01 0.10 -0.04 1.79 1.91 1imlA29 LYS 76 HG2 0.06 0.17 0.05 -0.04 1.46 1.70 1imlA29 LYS 76 HG3 0.04 -0.06 0.12 -0.04 1.46 1.52 1imlA29 LYS 76 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 1imlA29 LYS 76 HD3 0.03 -0.01 0.04 -0.04 1.68 1.69 1imlA29 LYS 76 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 1imlA29 LYS 76 HE3 0.05 0.01 0.02 -0.04 2.99 3.02