============================================================================= 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 21.054 6.109 -5.331 -99.200 -91.000 PHE 12 1.000 18.826 10.563 0.365 -99.200 -91.000 TRP 23 1.040 6.127 3.061 0.890 -99.200 -91.000 TRP6 23 1.020 4.987 1.001 0.818 -99.200 -91.000 HIS 24 0.900 12.311 0.889 -4.093 -99.200 -91.000 HIS 42 0.900 0.354 4.531 -0.443 -99.200 -91.000 HIS 45 0.900 -4.159 -6.450 4.159 -99.200 -91.000 TYR 50 0.840 -3.856 -3.071 -3.158 -99.200 -91.000 HIS 53 0.900 -12.886 4.079 1.100 -99.200 -91.000 TYR 56 0.840 -7.444 -0.532 2.883 -99.200 -91.000 PHE 60 1.000 -7.155 -6.735 1.322 -99.200 -91.000 PHE 65 1.000 -22.999 -12.003 -4.545 -99.200 -91.000 HIS 73 0.900 -6.411 -12.985 -17.896 -99.200 -91.000 PHE 75 1.000 -3.301 -20.440 -15.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA37 PRO 1 HA -0.14 -0.19 0.27 -0.51 4.44 3.87 1imlA37 PRO 1 HB2 -0.09 0.03 0.02 -0.04 2.28 2.20 1imlA37 PRO 1 HB3 -0.16 -0.10 0.01 -0.04 2.02 1.73 1imlA37 PRO 1 HG2 -0.26 0.09 0.10 -0.04 2.03 1.92 1imlA37 PRO 1 HG3 -0.46 -0.05 0.05 -0.04 2.03 1.54 1imlA37 PRO 1 HD2 -0.13 0.02 0.09 -0.04 3.68 3.62 1imlA37 PRO 1 HD3 -0.27 0.00 0.06 -0.04 3.65 3.40 1imlA37 LYS 2 H -0.17 0.18 0.04 -0.55 8.42 7.91 1imlA37 LYS 2 HA -0.09 -0.11 0.54 -0.75 4.32 3.91 1imlA37 LYS 2 HB2 -0.10 0.09 0.04 -0.04 1.87 1.86 1imlA37 LYS 2 HB3 -0.07 0.18 0.12 -0.04 1.79 1.97 1imlA37 LYS 2 HG2 -0.10 0.04 -0.13 -0.04 1.46 1.23 1imlA37 LYS 2 HG3 -0.15 -0.15 -0.01 -0.04 1.46 1.11 1imlA37 LYS 2 HD2 -0.19 0.04 -0.30 -0.04 1.69 1.20 1imlA37 LYS 2 HD3 -0.11 0.02 -0.10 -0.04 1.68 1.46 1imlA37 LYS 2 HE2 -0.12 0.01 -0.05 -0.04 2.99 2.80 1imlA37 LYS 2 HE3 -0.14 -0.04 -0.01 -0.04 2.99 2.75 1imlA37 CYS 3 H -0.12 0.20 0.15 -0.55 8.50 8.18 1imlA37 CYS 3 HA -0.40 0.40 0.54 -0.75 4.58 4.36 1imlA37 CYS 3 HB2 -0.49 -0.03 -0.01 -0.04 2.97 2.40 1imlA37 CYS 3 HB3 0.07 -0.15 0.14 -0.04 2.97 2.99 1imlA37 PRO 4 HA -0.27 0.13 0.50 -0.51 4.44 4.29 1imlA37 PRO 4 HB2 -0.53 0.01 -0.02 -0.04 2.28 1.70 1imlA37 PRO 4 HB3 -0.45 0.03 0.09 -0.04 2.02 1.65 1imlA37 PRO 4 HG2 -3.73 0.03 0.05 -0.04 2.03 -1.66 1imlA37 PRO 4 HG3 -1.13 0.10 0.08 -0.04 2.03 1.04 1imlA37 PRO 4 HD2 -1.42 -0.08 0.25 -0.04 3.68 2.38 1imlA37 PRO 4 HD3 -1.13 0.57 0.38 -0.04 3.65 3.43 1imlA37 LYS 5 H -0.02 -0.02 -0.08 -0.55 8.42 7.74 1imlA37 LYS 5 HA 0.16 0.28 0.59 -0.75 4.32 4.59 1imlA37 LYS 5 HB2 0.47 -0.11 0.15 -0.04 1.87 2.33 1imlA37 LYS 5 HB3 0.21 -0.07 -0.01 -0.04 1.79 1.87 1imlA37 LYS 5 HG2 0.16 -0.01 0.08 -0.04 1.46 1.65 1imlA37 LYS 5 HG3 0.36 0.22 0.18 -0.04 1.46 2.18 1imlA37 LYS 5 HD2 0.06 0.04 -0.06 -0.04 1.69 1.69 1imlA37 LYS 5 HD3 0.13 -0.15 -0.04 -0.04 1.68 1.58 1imlA37 LYS 5 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1imlA37 LYS 5 HE3 0.05 -0.03 0.02 -0.04 2.99 2.98 1imlA37 CYS 6 H 0.14 -0.06 0.02 -0.55 8.50 8.05 1imlA37 CYS 6 HA 0.06 0.24 0.59 -0.75 4.58 4.72 1imlA37 CYS 6 HB2 0.04 0.07 -0.06 -0.04 2.97 2.98 1imlA37 CYS 6 HB3 0.09 0.03 -0.03 -0.04 2.97 3.02 1imlA37 ASP 7 H 0.05 -0.02 -0.13 -0.55 8.40 7.74 1imlA37 ASP 7 HA 0.01 0.15 0.27 -0.75 4.63 4.30 1imlA37 ASP 7 HB2 0.01 0.01 -0.35 -0.04 2.71 2.34 1imlA37 ASP 7 HB3 0.01 0.09 0.32 -0.04 2.70 3.08 1imlA37 LYS 8 H 0.14 -0.03 0.06 -0.55 8.42 8.03 1imlA37 LYS 8 HA 0.05 0.28 0.82 -0.75 4.32 4.71 1imlA37 LYS 8 HB2 0.02 -0.05 -0.08 -0.04 1.87 1.72 1imlA37 LYS 8 HB3 0.15 0.03 -0.06 -0.04 1.79 1.88 1imlA37 LYS 8 HG2 -0.08 0.01 0.03 -0.04 1.46 1.38 1imlA37 LYS 8 HG3 0.01 -0.01 0.14 -0.04 1.46 1.56 1imlA37 LYS 8 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 1imlA37 LYS 8 HD3 -0.00 0.14 -0.15 -0.04 1.68 1.63 1imlA37 LYS 8 HE2 -0.07 -0.04 -0.13 -0.04 2.99 2.71 1imlA37 LYS 8 HE3 -0.11 -0.03 -0.04 -0.04 2.99 2.76 1imlA37 GLU 9 H 0.11 0.23 0.14 -0.55 8.60 8.54 1imlA37 GLU 9 HA 0.06 0.12 0.89 -0.75 4.29 4.60 1imlA37 GLU 9 HB2 0.12 -0.00 -0.16 -0.04 2.09 2.00 1imlA37 GLU 9 HB3 0.06 0.14 0.05 -0.04 1.99 2.20 1imlA37 GLU 9 HG2 0.03 0.09 -0.09 -0.04 2.34 2.33 1imlA37 GLU 9 HG3 0.05 -0.09 -0.07 -0.04 2.34 2.19 1imlA37 VAL 10 H 0.03 0.30 -0.18 -0.55 8.24 7.85 1imlA37 VAL 10 HA 0.37 0.11 0.16 -0.75 4.13 4.01 1imlA37 VAL 10 HB -0.11 -0.05 -0.14 -0.04 2.12 1.78 1imlA37 VAL 10 HG13 -0.01 0.02 -0.25 -0.04 0.97 0.68 1imlA37 VAL 10 HG23 -0.73 -0.00 -0.45 -0.04 0.95 -0.28 1imlA37 TYR 11 H 0.33 0.20 0.06 -0.55 8.29 8.34 1imlA37 TYR 11 HA 0.16 0.22 0.25 -0.75 4.56 4.43 1imlA37 TYR 11 HB2 0.10 0.10 0.04 -0.04 3.06 3.25 1imlA37 TYR 11 HB3 0.10 -0.05 0.16 -0.04 2.98 3.16 1imlA37 TYR 11 HD2 0.08 -0.01 0.03 -0.04 7.15 7.20 1imlA37 TYR 11 HE2 0.03 0.02 0.01 -0.04 6.85 6.87 1imlA37 PHE 12 H 0.05 0.34 -0.73 -0.55 8.34 7.45 1imlA37 PHE 12 HA -0.03 0.07 0.31 -0.75 4.62 4.21 1imlA37 PHE 12 HB2 -0.29 0.20 0.28 -0.04 3.15 3.31 1imlA37 PHE 12 HB3 -0.10 -0.02 0.23 -0.04 3.06 3.14 1imlA37 PHE 12 HD2 -0.12 -0.01 -0.03 -0.04 7.28 7.07 1imlA37 PHE 12 HE2 -0.06 0.01 0.01 -0.04 7.38 7.30 1imlA37 PHE 12 HZ -0.04 0.01 0.01 -0.04 7.32 7.26 1imlA37 ALA 13 H 0.17 0.42 0.13 -0.55 8.40 8.57 1imlA37 ALA 13 HA 0.12 0.09 -0.21 -0.75 4.34 3.58 1imlA37 ALA 13 HB3 0.10 0.02 0.12 -0.04 1.41 1.62 1imlA37 GLU 14 H 0.18 0.04 -0.73 -0.55 8.60 7.54 1imlA37 GLU 14 HA 0.11 0.22 0.74 -0.75 4.29 4.60 1imlA37 GLU 14 HB2 0.23 -0.12 -0.04 -0.04 2.09 2.11 1imlA37 GLU 14 HB3 0.21 -0.10 0.16 -0.04 1.99 2.22 1imlA37 GLU 14 HG2 0.13 0.07 -0.17 -0.04 2.34 2.32 1imlA37 GLU 14 HG3 0.14 0.02 -0.01 -0.04 2.34 2.45 1imlA37 ARG 15 H 0.08 0.39 -0.21 -0.55 8.46 8.17 1imlA37 ARG 15 HA 0.05 0.27 0.62 -0.75 4.34 4.52 1imlA37 ARG 15 HB2 -0.02 -0.13 -0.09 -0.04 1.90 1.62 1imlA37 ARG 15 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 1imlA37 ARG 15 HG2 0.03 0.12 -0.00 -0.04 1.67 1.78 1imlA37 ARG 15 HG3 0.01 -0.09 -0.32 -0.04 1.67 1.23 1imlA37 ARG 15 HD2 -0.11 -0.07 -0.06 -0.04 3.22 2.94 1imlA37 ARG 15 HD3 -0.09 -0.03 -0.01 -0.04 3.22 3.04 1imlA37 VAL 16 H 0.09 0.32 0.15 -0.55 8.24 8.25 1imlA37 VAL 16 HA 0.04 0.08 0.49 -0.75 4.13 3.98 1imlA37 VAL 16 HB -0.04 0.01 -0.00 -0.04 2.12 2.05 1imlA37 VAL 16 HG13 -0.00 0.04 -0.28 -0.04 0.97 0.69 1imlA37 VAL 16 HG23 -0.08 0.00 -0.24 -0.04 0.95 0.59 1imlA37 THR 17 H 0.06 0.17 0.09 -0.55 8.28 8.05 1imlA37 THR 17 HA 0.23 0.09 0.74 -0.75 4.39 4.69 1imlA37 THR 17 HB 0.04 0.04 0.06 -0.04 4.32 4.42 1imlA37 THR 17 HG23 0.04 -0.00 -0.16 -0.04 1.22 1.06 1imlA37 SER 18 H 0.30 0.37 -0.00 -0.55 8.46 8.58 1imlA37 SER 18 HA 0.13 0.02 0.41 -0.75 4.49 4.29 1imlA37 SER 18 HB2 0.15 0.12 -0.11 -0.04 3.95 4.07 1imlA37 SER 18 HB3 0.27 0.06 -0.17 -0.04 3.93 4.05 1imlA37 LEU 19 H 0.07 0.19 0.11 -0.55 8.37 8.20 1imlA37 LEU 19 HA 0.04 0.06 0.27 -0.75 4.35 3.96 1imlA37 LEU 19 HB2 0.30 0.28 0.07 -0.04 1.64 2.25 1imlA37 LEU 19 HB3 0.07 0.02 0.22 -0.04 1.64 1.91 1imlA37 LEU 19 HG 0.16 0.06 -0.07 -0.04 1.64 1.75 1imlA37 LEU 19 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1imlA37 LEU 19 HD23 0.08 0.02 -0.35 -0.04 0.89 0.60 1imlA37 GLY 20 H 0.07 -0.03 -0.40 -0.55 8.43 7.52 1imlA37 GLY 20 HA2 0.00 -0.01 0.26 -0.51 4.01 3.76 1imlA37 GLY 20 HA3 -0.01 0.18 0.42 -0.51 4.01 4.09 1imlA37 LYS 21 H -0.01 0.34 -0.62 -0.55 8.42 7.57 1imlA37 LYS 21 HA -0.10 0.08 0.67 -0.75 4.32 4.21 1imlA37 LYS 21 HB2 -0.23 0.04 0.09 -0.04 1.87 1.73 1imlA37 LYS 21 HB3 -0.25 0.12 0.17 -0.04 1.79 1.78 1imlA37 LYS 21 HG2 -0.09 0.01 -0.24 -0.04 1.46 1.09 1imlA37 LYS 21 HG3 -0.13 -0.00 -0.01 -0.04 1.46 1.28 1imlA37 LYS 21 HD2 -0.10 -0.02 0.03 -0.04 1.69 1.56 1imlA37 LYS 21 HD3 -0.11 -0.12 0.18 -0.04 1.68 1.59 1imlA37 LYS 21 HE2 -0.06 0.23 0.06 -0.04 2.99 3.18 1imlA37 LYS 21 HE3 -0.06 -0.05 0.01 -0.04 2.99 2.86 1imlA37 ASP 22 H -0.14 0.05 0.14 -0.55 8.40 7.90 1imlA37 ASP 22 HA 0.12 0.00 0.47 -0.75 4.63 4.47 1imlA37 ASP 22 HB2 -0.11 -0.16 -0.07 -0.04 2.71 2.32 1imlA37 ASP 22 HB3 -0.01 -0.03 -0.01 -0.04 2.70 2.61 1imlA37 TRP 23 H 0.26 0.48 0.29 -0.55 7.97 8.45 1imlA37 TRP 23 HA -0.23 0.07 0.86 -0.75 4.62 4.56 1imlA37 TRP 23 HB2 -0.07 0.10 -0.08 -0.04 3.23 3.14 1imlA37 TRP 23 HB3 -0.08 -0.09 0.07 -0.04 3.23 3.09 1imlA37 TRP 23 HD1 -0.01 -0.01 0.06 -0.04 7.22 7.22 1imlA37 TRP 23 HE1 0.02 0.34 0.06 -0.04 10.20 10.58 1imlA37 TRP 23 HE3 -0.02 -0.14 0.04 -0.04 7.59 7.43 1imlA37 TRP 23 HZ2 0.01 0.00 -0.13 -0.04 7.44 7.28 1imlA37 TRP 23 HZ3 0.00 0.34 0.00 -0.04 7.13 7.43 1imlA37 TRP 23 HH2 0.02 -0.04 -0.13 -0.04 7.19 7.00 1imlA37 HIS 24 H 0.08 0.08 0.17 -0.55 8.41 8.19 1imlA37 HIS 24 HA 0.10 0.42 0.80 -0.75 4.63 5.19 1imlA37 HIS 24 HB2 0.09 -0.04 0.03 -0.04 3.26 3.29 1imlA37 HIS 24 HB3 0.06 0.06 0.02 -0.04 3.20 3.30 1imlA37 HIS 24 HD2 0.08 0.03 -0.16 -0.04 6.97 6.87 1imlA37 HIS 24 HE1 0.02 -0.08 -0.24 -0.04 7.75 7.41 1imlA37 ARG 25 H 0.14 0.43 0.24 -0.55 8.46 8.73 1imlA37 ARG 25 HA 0.00 0.09 0.28 -0.75 4.34 3.97 1imlA37 ARG 25 HB2 0.05 0.06 0.05 -0.04 1.90 2.02 1imlA37 ARG 25 HB3 0.04 0.01 0.12 -0.04 1.80 1.94 1imlA37 ARG 25 HG2 -0.01 -0.00 -0.07 -0.04 1.67 1.55 1imlA37 ARG 25 HG3 0.00 0.03 -0.03 -0.04 1.67 1.63 1imlA37 ARG 25 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.16 1imlA37 ARG 25 HD3 0.03 0.01 0.01 -0.04 3.22 3.22 1imlA37 PRO 26 HA 0.01 0.10 0.28 -0.51 4.44 4.32 1imlA37 PRO 26 HB2 0.01 0.05 0.00 -0.04 2.28 2.30 1imlA37 PRO 26 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 1imlA37 PRO 26 HG2 0.03 -0.01 0.00 -0.04 2.03 2.01 1imlA37 PRO 26 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1imlA37 PRO 26 HD2 0.13 -0.11 0.13 -0.04 3.68 3.79 1imlA37 PRO 26 HD3 0.05 0.15 0.15 -0.04 3.65 3.97 1imlA37 CYS 27 H 0.10 -0.02 -1.12 -0.55 8.50 6.91 1imlA37 CYS 27 HA 0.04 0.14 0.39 -0.75 4.58 4.39 1imlA37 CYS 27 HB2 0.23 -0.01 0.13 -0.04 2.97 3.28 1imlA37 CYS 27 HB3 0.19 0.01 -0.07 -0.04 2.97 3.06 1imlA37 LEU 28 H -0.03 0.67 0.21 -0.55 8.37 8.66 1imlA37 LEU 28 HA -0.40 0.03 0.40 -0.75 4.35 3.63 1imlA37 LEU 28 HB2 -0.31 -0.02 0.08 -0.04 1.64 1.35 1imlA37 LEU 28 HB3 -0.31 0.01 0.17 -0.04 1.64 1.47 1imlA37 LEU 28 HG -1.13 -0.00 -0.12 -0.04 1.64 0.35 1imlA37 LEU 28 HD13 -1.62 -0.01 -0.11 -0.04 0.93 -0.85 1imlA37 LEU 28 HD23 -0.62 -0.03 -0.11 -0.04 0.89 0.09 1imlA37 LYS 29 H -0.24 0.46 0.41 -0.55 8.42 8.49 1imlA37 LYS 29 HA -0.19 -0.01 0.53 -0.75 4.32 3.89 1imlA37 LYS 29 HB2 -0.08 -0.16 -0.26 -0.04 1.87 1.33 1imlA37 LYS 29 HB3 -0.10 0.01 -0.27 -0.04 1.79 1.39 1imlA37 LYS 29 HG2 -0.11 0.04 -0.18 -0.04 1.46 1.17 1imlA37 LYS 29 HG3 -0.06 -0.03 -0.19 -0.04 1.46 1.14 1imlA37 LYS 29 HD2 -0.08 -0.14 -0.78 -0.04 1.69 0.65 1imlA37 LYS 29 HD3 -0.05 0.11 -0.02 -0.04 1.68 1.67 1imlA37 LYS 29 HE2 -0.04 -0.13 -0.17 -0.04 2.99 2.61 1imlA37 LYS 29 HE3 -0.03 -0.01 -0.22 -0.04 2.99 2.69 1imlA37 CYS 30 H -0.08 0.30 0.09 -0.55 8.50 8.27 1imlA37 CYS 30 HA -0.05 0.11 0.64 -0.75 4.58 4.53 1imlA37 CYS 30 HB2 0.02 0.19 0.25 -0.04 2.97 3.39 1imlA37 CYS 30 HB3 0.03 -0.25 0.10 -0.04 2.97 2.81 1imlA37 GLU 31 H -0.03 0.09 0.22 -0.55 8.60 8.34 1imlA37 GLU 31 HA -0.00 0.23 0.66 -0.75 4.29 4.42 1imlA37 GLU 31 HB2 -0.30 0.02 0.09 -0.04 2.09 1.86 1imlA37 GLU 31 HB3 0.08 -0.00 0.20 -0.04 1.99 2.22 1imlA37 GLU 31 HG2 -0.25 0.13 -0.13 -0.04 2.34 2.05 1imlA37 GLU 31 HG3 -0.07 -0.02 0.01 -0.04 2.34 2.21 1imlA37 LYS 32 H 0.17 -0.19 -0.17 -0.55 8.42 7.67 1imlA37 LYS 32 HA 0.12 0.32 0.86 -0.75 4.32 4.87 1imlA37 LYS 32 HB2 0.20 -0.01 0.03 -0.04 1.87 2.06 1imlA37 LYS 32 HB3 0.11 -0.19 0.15 -0.04 1.79 1.82 1imlA37 LYS 32 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.37 1imlA37 LYS 32 HG3 0.04 0.10 0.04 -0.04 1.46 1.60 1imlA37 LYS 32 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 1imlA37 LYS 32 HD3 -0.03 0.04 0.02 -0.04 1.68 1.67 1imlA37 LYS 32 HE2 -0.10 0.02 -0.03 -0.04 2.99 2.84 1imlA37 LYS 32 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.86 1imlA37 CYS 33 H 0.09 -0.10 0.09 -0.55 8.50 8.03 1imlA37 CYS 33 HA 0.04 0.27 0.29 -0.75 4.58 4.43 1imlA37 CYS 33 HB2 0.03 0.11 -0.01 -0.04 2.97 3.06 1imlA37 CYS 33 HB3 0.04 -0.01 -0.02 -0.04 2.97 2.94 1imlA37 GLY 34 H 0.03 -0.19 0.09 -0.55 8.43 7.82 1imlA37 GLY 34 HA2 -0.00 0.16 0.13 -0.51 4.01 3.79 1imlA37 GLY 34 HA3 0.01 0.26 0.69 -0.51 4.01 4.46 1imlA37 LYS 35 H -0.01 -0.07 0.20 -0.55 8.42 7.99 1imlA37 LYS 35 HA -0.02 0.20 0.87 -0.75 4.32 4.61 1imlA37 LYS 35 HB2 -0.00 -0.14 0.04 -0.04 1.87 1.73 1imlA37 LYS 35 HB3 -0.01 0.15 -0.05 -0.04 1.79 1.84 1imlA37 LYS 35 HG2 -0.00 0.17 -0.41 -0.04 1.46 1.18 1imlA37 LYS 35 HG3 0.00 -0.06 -0.13 -0.04 1.46 1.23 1imlA37 LYS 35 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1imlA37 LYS 35 HD3 -0.00 0.05 0.01 -0.04 1.68 1.70 1imlA37 LYS 35 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 1imlA37 LYS 35 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1imlA37 THR 36 H -0.04 0.14 0.11 -0.55 8.28 7.94 1imlA37 THR 36 HA -0.10 0.11 0.40 -0.75 4.39 4.05 1imlA37 THR 36 HB -0.04 -0.06 0.06 -0.04 4.32 4.24 1imlA37 THR 36 HG23 -0.07 0.08 0.05 -0.04 1.22 1.24 1imlA37 LEU 37 H -0.18 0.55 0.31 -0.55 8.37 8.51 1imlA37 LEU 37 HA -0.09 0.12 0.78 -0.75 4.35 4.41 1imlA37 LEU 37 HB2 -0.51 0.11 -0.01 -0.04 1.64 1.19 1imlA37 LEU 37 HB3 -0.22 -0.15 0.05 -0.04 1.64 1.29 1imlA37 LEU 37 HG -0.18 0.03 -0.12 -0.04 1.64 1.33 1imlA37 LEU 37 HD13 -0.38 0.00 -0.44 -0.04 0.93 0.08 1imlA37 LEU 37 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.65 1imlA37 THR 38 H -0.04 0.03 0.09 -0.55 8.28 7.82 1imlA37 THR 38 HA -0.03 0.17 0.59 -0.75 4.39 4.36 1imlA37 THR 38 HB 0.01 -0.09 -0.03 -0.04 4.32 4.16 1imlA37 THR 38 HG23 0.00 0.05 -0.10 -0.04 1.22 1.13 1imlA37 SER 39 H -0.01 0.17 0.07 -0.55 8.46 8.14 1imlA37 SER 39 HA 0.00 0.05 0.62 -0.75 4.49 4.40 1imlA37 SER 39 HB2 0.01 0.01 0.23 -0.04 3.95 4.16 1imlA37 SER 39 HB3 0.02 0.00 0.20 -0.04 3.93 4.11 1imlA37 GLY 40 H 0.07 0.40 0.25 -0.55 8.43 8.60 1imlA37 GLY 40 HA2 0.05 -0.05 0.27 -0.51 4.01 3.77 1imlA37 GLY 40 HA3 0.03 0.08 0.31 -0.51 4.01 3.93 1imlA37 GLY 41 H 0.11 0.04 -0.01 -0.55 8.43 8.03 1imlA37 GLY 41 HA2 0.00 0.25 0.71 -0.51 4.01 4.46 1imlA37 GLY 41 HA3 0.02 -0.03 0.28 -0.51 4.01 3.78 1imlA37 HIS 42 H 0.22 -0.12 0.06 -0.55 8.41 8.03 1imlA37 HIS 42 HA -0.06 0.05 0.47 -0.75 4.63 4.34 1imlA37 HIS 42 HB2 -0.11 0.24 0.07 -0.04 3.26 3.42 1imlA37 HIS 42 HB3 -0.12 -0.13 -0.03 -0.04 3.20 2.88 1imlA37 HIS 42 HD2 -0.17 -0.23 0.07 -0.04 6.97 6.59 1imlA37 HIS 42 HE1 -0.96 0.03 -0.16 -0.04 7.75 6.62 1imlA37 ALA 43 H 0.03 0.85 0.32 -0.55 8.40 9.05 1imlA37 ALA 43 HA -0.34 0.13 0.72 -0.75 4.34 4.10 1imlA37 ALA 43 HB3 -0.45 0.03 0.04 -0.04 1.41 0.99 1imlA37 GLU 44 H -0.36 0.24 0.16 -0.55 8.60 8.10 1imlA37 GLU 44 HA 0.09 0.10 0.73 -0.75 4.29 4.45 1imlA37 GLU 44 HB2 0.16 0.14 -0.22 -0.04 2.09 2.13 1imlA37 GLU 44 HB3 -0.05 -0.04 -0.36 -0.04 1.99 1.51 1imlA37 GLU 44 HG2 -0.03 -0.07 -0.13 -0.04 2.34 2.07 1imlA37 GLU 44 HG3 -0.09 -0.05 0.09 -0.04 2.34 2.25 1imlA37 HIS 45 H 0.24 0.58 -0.03 -0.55 8.41 8.65 1imlA37 HIS 45 HA -0.04 0.11 0.79 -0.75 4.63 4.74 1imlA37 HIS 45 HB2 -0.20 0.02 0.05 -0.04 3.26 3.09 1imlA37 HIS 45 HB3 -0.08 0.02 0.17 -0.04 3.20 3.27 1imlA37 HIS 45 HD2 -0.03 -0.03 -0.10 -0.04 6.97 6.77 1imlA37 HIS 45 HE1 -0.15 -0.00 0.03 -0.04 7.75 7.59 1imlA37 GLU 46 H -0.39 0.17 0.07 -0.55 8.60 7.89 1imlA37 GLU 46 HA -0.13 0.07 0.30 -0.75 4.29 3.77 1imlA37 GLU 46 HB2 -0.11 0.05 -0.35 -0.04 2.09 1.64 1imlA37 GLU 46 HB3 0.03 -0.06 0.34 -0.04 1.99 2.26 1imlA37 GLU 46 HG2 -0.00 0.05 0.06 -0.04 2.34 2.40 1imlA37 GLU 46 HG3 -0.05 0.02 0.11 -0.04 2.34 2.38 1imlA37 GLY 47 H 0.05 0.20 0.11 -0.55 8.43 8.24 1imlA37 GLY 47 HA2 0.46 0.14 0.57 -0.51 4.01 4.67 1imlA37 GLY 47 HA3 0.11 0.07 0.25 -0.51 4.01 3.93 1imlA37 LYS 48 H 0.17 0.30 -0.62 -0.55 8.42 7.72 1imlA37 LYS 48 HA 0.09 0.19 0.88 -0.75 4.32 4.73 1imlA37 LYS 48 HB2 0.29 0.22 0.25 -0.04 1.87 2.59 1imlA37 LYS 48 HB3 0.14 -0.01 0.11 -0.04 1.79 1.99 1imlA37 LYS 48 HG2 0.14 -0.09 -0.07 -0.04 1.46 1.39 1imlA37 LYS 48 HG3 0.18 -0.03 0.02 -0.04 1.46 1.59 1imlA37 LYS 48 HD2 0.04 0.02 0.05 -0.04 1.69 1.76 1imlA37 LYS 48 HD3 0.10 0.09 -0.05 -0.04 1.68 1.79 1imlA37 LYS 48 HE2 0.09 -0.04 0.00 -0.04 2.99 3.00 1imlA37 LYS 48 HE3 0.06 -0.02 0.01 -0.04 2.99 3.00 1imlA37 PRO 49 HA 0.07 0.10 0.72 -0.51 4.44 4.82 1imlA37 PRO 49 HB2 -0.33 -0.06 -0.17 -0.04 2.28 1.69 1imlA37 PRO 49 HB3 -0.23 0.00 -0.01 -0.04 2.02 1.74 1imlA37 PRO 49 HG2 -0.36 0.03 0.09 -0.04 2.03 1.74 1imlA37 PRO 49 HG3 -0.99 -0.03 -0.03 -0.04 2.03 0.94 1imlA37 PRO 49 HD2 -0.06 0.10 0.23 -0.04 3.68 3.92 1imlA37 PRO 49 HD3 0.18 0.28 -0.26 -0.04 3.65 3.81 1imlA37 TYR 50 H 0.20 0.99 0.29 -0.55 8.29 9.22 1imlA37 TYR 50 HA 0.01 0.02 0.49 -0.75 4.56 4.32 1imlA37 TYR 50 HB2 0.12 0.13 -0.21 -0.04 3.06 3.06 1imlA37 TYR 50 HB3 0.08 -0.31 0.12 -0.04 2.98 2.82 1imlA37 TYR 50 HD2 0.10 -0.17 -0.19 -0.04 7.15 6.85 1imlA37 TYR 50 HE2 0.17 0.13 -0.09 -0.04 6.85 7.03 1imlA37 CYS 51 H 0.19 -0.03 0.12 -0.55 8.50 8.24 1imlA37 CYS 51 HA 0.08 0.12 0.22 -0.75 4.58 4.24 1imlA37 CYS 51 HB2 0.11 -0.15 -0.02 -0.04 2.97 2.87 1imlA37 CYS 51 HB3 0.09 -0.06 0.16 -0.04 2.97 3.12 1imlA37 ASN 52 H 0.07 0.09 0.24 -0.55 8.53 8.39 1imlA37 ASN 52 HA -0.00 0.24 0.87 -0.75 4.76 5.11 1imlA37 ASN 52 HB2 0.05 0.07 0.14 -0.04 2.88 3.10 1imlA37 ASN 52 HB3 0.14 0.02 0.08 -0.04 2.79 2.99 1imlA37 ASN 52 HD21 -0.03 0.10 -0.27 -0.04 7.03 6.79 1imlA37 ASN 52 HD22 -0.07 0.03 -0.12 -0.04 7.74 7.54 1imlA37 HIS 53 H 0.14 0.16 0.24 -0.55 8.41 8.40 1imlA37 HIS 53 HA 0.08 -0.13 0.48 -0.75 4.63 4.31 1imlA37 HIS 53 HB2 0.04 0.03 -0.19 -0.04 3.26 3.11 1imlA37 HIS 53 HB3 0.03 0.07 -0.06 -0.04 3.20 3.20 1imlA37 HIS 53 HD2 0.02 0.00 0.04 -0.04 6.97 6.99 1imlA37 HIS 53 HE1 0.06 0.02 -0.03 -0.04 7.75 7.75 1imlA37 PRO 54 HA 0.34 0.14 0.35 -0.51 4.44 4.76 1imlA37 PRO 54 HB2 0.07 0.07 -0.03 -0.04 2.28 2.35 1imlA37 PRO 54 HB3 0.10 0.09 0.08 -0.04 2.02 2.26 1imlA37 PRO 54 HG2 0.04 0.06 0.01 -0.04 2.03 2.10 1imlA37 PRO 54 HG3 0.05 0.09 0.07 -0.04 2.03 2.19 1imlA37 PRO 54 HD2 0.06 0.03 0.14 -0.04 3.68 3.88 1imlA37 PRO 54 HD3 0.07 0.18 0.37 -0.04 3.65 4.23 1imlA37 CYS 55 H 0.08 0.13 -0.19 -0.55 8.50 7.98 1imlA37 CYS 55 HA 0.02 0.17 0.26 -0.75 4.58 4.27 1imlA37 CYS 55 HB2 0.11 -0.06 -0.04 -0.04 2.97 2.93 1imlA37 CYS 55 HB3 0.08 0.07 -0.04 -0.04 2.97 3.03 1imlA37 TYR 56 H 0.07 0.04 -0.44 -0.55 8.29 7.40 1imlA37 TYR 56 HA -0.10 0.08 0.28 -0.75 4.56 4.06 1imlA37 TYR 56 HB2 -0.05 0.27 -0.09 -0.04 3.06 3.15 1imlA37 TYR 56 HB3 -0.24 0.27 -0.06 -0.04 2.98 2.91 1imlA37 TYR 56 HD2 -0.09 -0.00 -0.03 -0.04 7.15 6.98 1imlA37 TYR 56 HE2 -0.10 -0.01 -0.06 -0.04 6.85 6.64 1imlA37 SER 57 H -0.26 0.07 -0.38 -0.55 8.46 7.34 1imlA37 SER 57 HA -0.31 0.18 0.49 -0.75 4.49 4.10 1imlA37 SER 57 HB2 -0.00 0.02 0.01 -0.04 3.95 3.94 1imlA37 SER 57 HB3 -0.41 0.02 -0.00 -0.04 3.93 3.50 1imlA37 ALA 58 H -0.08 0.18 -0.37 -0.55 8.40 7.58 1imlA37 ALA 58 HA -0.04 0.04 0.42 -0.75 4.34 4.01 1imlA37 ALA 58 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 1imlA37 MET 59 H -0.16 0.16 -0.17 -0.55 8.47 7.75 1imlA37 MET 59 HA -0.18 0.22 0.83 -0.75 4.52 4.65 1imlA37 MET 59 HB2 -0.22 -0.05 -0.01 -0.04 2.15 1.83 1imlA37 MET 59 HB3 -0.50 0.02 -0.07 -0.04 2.03 1.43 1imlA37 MET 59 HG2 -0.34 0.04 0.02 -0.04 2.63 2.31 1imlA37 MET 59 HG3 -0.18 0.00 0.03 -0.04 2.56 2.37 1imlA37 MET 59 HE3 -0.25 -0.00 -0.03 -0.04 2.10 1.78 1imlA37 PHE 60 H -0.18 0.08 -0.10 -0.55 8.34 7.58 1imlA37 PHE 60 HA -0.21 0.18 0.59 -0.75 4.62 4.42 1imlA37 PHE 60 HB2 -0.49 0.28 0.24 -0.04 3.15 3.13 1imlA37 PHE 60 HB3 -0.42 -0.04 0.25 -0.04 3.06 2.81 1imlA37 PHE 60 HD2 -0.28 0.03 0.03 -0.04 7.28 7.03 1imlA37 PHE 60 HE2 -0.23 -0.01 -0.01 -0.04 7.38 7.09 1imlA37 PHE 60 HZ -0.06 -0.02 -0.02 -0.04 7.32 7.18 1imlA37 GLY 61 H -0.10 0.07 -0.85 -0.55 8.43 7.00 1imlA37 GLY 61 HA2 -0.06 0.06 0.52 -0.51 4.01 4.02 1imlA37 GLY 61 HA3 -0.05 0.05 0.23 -0.51 4.01 3.73 1imlA37 PRO 62 HA -0.01 0.07 0.38 -0.51 4.44 4.38 1imlA37 PRO 62 HB2 0.00 -0.04 0.08 -0.04 2.28 2.28 1imlA37 PRO 62 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1imlA37 PRO 62 HG2 -0.00 -0.02 0.13 -0.04 2.03 2.10 1imlA37 PRO 62 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 1imlA37 PRO 62 HD2 -0.02 0.11 0.19 -0.04 3.68 3.92 1imlA37 PRO 62 HD3 -0.02 0.11 0.19 -0.04 3.65 3.89 1imlA37 LYS 63 H 0.00 0.00 0.06 -0.55 8.42 7.92 1imlA37 LYS 63 HA 0.01 0.01 0.37 -0.75 4.32 3.95 1imlA37 LYS 63 HB2 0.02 -0.06 0.11 -0.04 1.87 1.89 1imlA37 LYS 63 HB3 0.04 0.15 -0.09 -0.04 1.79 1.85 1imlA37 LYS 63 HG2 0.03 -0.00 0.04 -0.04 1.46 1.49 1imlA37 LYS 63 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 1imlA37 LYS 63 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1imlA37 LYS 63 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1imlA37 LYS 63 HE2 0.07 0.08 0.01 -0.04 2.99 3.10 1imlA37 LYS 63 HE3 0.04 -0.04 0.01 -0.04 2.99 2.95 1imlA37 GLY 64 H 0.03 0.03 0.03 -0.55 8.43 7.98 1imlA37 GLY 64 HA2 0.03 0.26 0.78 -0.51 4.01 4.56 1imlA37 GLY 64 HA3 0.03 -0.02 0.38 -0.51 4.01 3.89 1imlA37 PHE 65 H 0.11 0.24 0.19 -0.55 8.34 8.33 1imlA37 PHE 65 HA -0.02 0.12 0.58 -0.75 4.62 4.54 1imlA37 PHE 65 HB2 -0.03 0.00 -0.14 -0.04 3.15 2.95 1imlA37 PHE 65 HB3 -0.02 0.19 0.00 -0.04 3.06 3.19 1imlA37 PHE 65 HD2 -0.02 0.19 0.12 -0.04 7.28 7.53 1imlA37 PHE 65 HE2 -0.01 -0.00 0.04 -0.04 7.38 7.36 1imlA37 PHE 65 HZ -0.01 -0.02 0.03 -0.04 7.32 7.28 1imlA37 GLY 66 H -0.95 0.15 0.12 -0.55 8.43 7.19 1imlA37 GLY 66 HA2 -0.13 0.05 0.84 -0.51 4.01 4.26 1imlA37 GLY 66 HA3 -0.28 -0.00 0.40 -0.51 4.01 3.62 1imlA37 ARG 67 H -0.03 0.11 0.13 -0.55 8.46 8.12 1imlA37 ARG 67 HA 0.00 0.03 0.36 -0.75 4.34 3.98 1imlA37 ARG 67 HB2 0.01 0.17 -0.19 -0.04 1.90 1.85 1imlA37 ARG 67 HB3 0.00 -0.05 0.11 -0.04 1.80 1.82 1imlA37 ARG 67 HG2 -0.04 -0.16 -0.31 -0.04 1.67 1.11 1imlA37 ARG 67 HG3 -0.02 0.03 -0.14 -0.04 1.67 1.50 1imlA37 ARG 67 HD2 -0.01 0.03 0.05 -0.04 3.22 3.25 1imlA37 ARG 67 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1imlA37 GLY 68 H 0.01 0.18 0.20 -0.55 8.43 8.27 1imlA37 GLY 68 HA2 0.04 0.07 0.34 -0.51 4.01 3.95 1imlA37 GLY 68 HA3 0.03 0.09 0.42 -0.51 4.01 4.03 1imlA37 GLY 69 H 0.00 0.19 -0.02 -0.55 8.43 8.06 1imlA37 GLY 69 HA2 -0.01 -0.03 0.43 -0.51 4.01 3.88 1imlA37 GLY 69 HA3 -0.01 0.10 0.45 -0.51 4.01 4.04 1imlA37 ALA 70 H -0.02 -0.04 0.18 -0.55 8.40 7.97 1imlA37 ALA 70 HA -0.01 0.21 0.89 -0.75 4.34 4.67 1imlA37 ALA 70 HB3 -0.02 -0.00 -0.04 -0.04 1.41 1.31 1imlA37 GLU 71 H -0.04 -0.13 0.15 -0.55 8.60 8.04 1imlA37 GLU 71 HA -0.11 0.09 0.34 -0.75 4.29 3.86 1imlA37 GLU 71 HB2 -0.03 -0.07 0.15 -0.04 2.09 2.09 1imlA37 GLU 71 HB3 -0.03 0.04 -0.02 -0.04 1.99 1.94 1imlA37 GLU 71 HG2 -0.02 0.02 0.07 -0.04 2.34 2.37 1imlA37 GLU 71 HG3 -0.07 0.03 0.11 -0.04 2.34 2.37 1imlA37 SER 72 H -0.14 0.05 0.12 -0.55 8.46 7.94 1imlA37 SER 72 HA 0.13 -0.06 0.41 -0.75 4.49 4.22 1imlA37 SER 72 HB2 -0.07 0.14 -0.33 -0.04 3.95 3.66 1imlA37 SER 72 HB3 -0.14 0.02 -0.06 -0.04 3.93 3.71 1imlA37 HIS 73 H 0.20 0.18 0.17 -0.55 8.41 8.41 1imlA37 HIS 73 HA 0.09 0.20 0.50 -0.75 4.63 4.66 1imlA37 HIS 73 HB2 0.05 -0.03 0.08 -0.04 3.26 3.32 1imlA37 HIS 73 HB3 0.04 0.16 0.02 -0.04 3.20 3.38 1imlA37 HIS 73 HD2 0.03 0.08 -0.09 -0.04 6.97 6.94 1imlA37 HIS 73 HE1 0.03 0.01 0.00 -0.04 7.75 7.75 1imlA37 THR 74 H 0.17 0.17 0.07 -0.55 8.28 8.15 1imlA37 THR 74 HA 0.09 0.04 0.42 -0.75 4.39 4.19 1imlA37 THR 74 HB 0.10 -0.00 0.10 -0.04 4.32 4.48 1imlA37 THR 74 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 1imlA37 PHE 75 H 0.16 0.32 0.44 -0.55 8.34 8.71 1imlA37 PHE 75 HA 0.04 -0.03 0.33 -0.75 4.62 4.20 1imlA37 PHE 75 HB2 0.03 -0.00 -0.62 -0.04 3.15 2.52 1imlA37 PHE 75 HB3 0.02 0.05 0.03 -0.04 3.06 3.12 1imlA37 PHE 75 HD2 0.02 -0.00 -0.05 -0.04 7.28 7.21 1imlA37 PHE 75 HE2 -0.00 -0.02 0.02 -0.04 7.38 7.33 1imlA37 PHE 75 HZ 0.00 0.01 0.00 -0.04 7.32 7.29 1imlA37 LYS 76 H -0.01 0.11 0.05 -0.55 8.42 8.01 1imlA37 LYS 76 HA 0.04 0.03 0.19 -0.75 4.32 3.83 1imlA37 LYS 76 HB2 0.15 0.00 -0.47 -0.04 1.87 1.51 1imlA37 LYS 76 HB3 0.07 0.09 0.01 -0.04 1.79 1.91 1imlA37 LYS 76 HG2 0.10 -0.03 0.00 -0.04 1.46 1.49 1imlA37 LYS 76 HG3 0.07 0.01 -0.03 -0.04 1.46 1.47 1imlA37 LYS 76 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 1imlA37 LYS 76 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1imlA37 LYS 76 HE2 0.04 0.03 0.00 -0.04 2.99 3.02 1imlA37 LYS 76 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99