============================================================================= 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 21.014 6.873 -3.910 -99.200 -91.000 PHE 12 1.000 20.326 9.227 -0.103 -99.200 -91.000 TRP 23 1.040 6.156 3.530 0.731 -99.200 -91.000 TRP6 23 1.020 4.950 1.508 0.809 -99.200 -91.000 HIS 24 0.900 12.339 1.009 -4.256 -99.200 -91.000 HIS 42 0.900 -0.052 6.171 -0.863 -99.200 -91.000 HIS 45 0.900 -3.967 -6.130 3.778 -99.200 -91.000 TYR 50 0.840 -3.718 -3.196 -3.146 -99.200 -91.000 HIS 53 0.900 -12.332 4.572 1.450 -99.200 -91.000 TYR 56 0.840 -7.248 -0.711 3.234 -99.200 -91.000 PHE 60 1.000 -6.952 -5.565 1.368 -99.200 -91.000 PHE 65 1.000 -22.569 -13.993 6.096 -99.200 -91.000 HIS 73 0.900 -35.250 -1.943 23.683 -99.200 -91.000 PHE 75 1.000 -40.138 6.705 27.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA10 PRO 1 HA -0.04 0.01 0.10 -0.51 4.44 3.99 1imlA10 PRO 1 HB2 -0.02 -0.02 0.07 -0.04 2.28 2.28 1imlA10 PRO 1 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 1imlA10 PRO 1 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 1imlA10 PRO 1 HG3 0.01 -0.01 0.03 -0.04 2.03 2.03 1imlA10 PRO 1 HD2 -0.05 0.05 0.09 -0.04 3.68 3.73 1imlA10 PRO 1 HD3 -0.02 -0.00 0.05 -0.04 3.65 3.64 1imlA10 LYS 2 H -0.14 0.33 0.16 -0.55 8.42 8.21 1imlA10 LYS 2 HA -0.08 -0.03 0.98 -0.75 4.32 4.44 1imlA10 LYS 2 HB2 -0.06 -0.03 -0.12 -0.04 1.87 1.62 1imlA10 LYS 2 HB3 -0.11 0.00 0.03 -0.04 1.79 1.67 1imlA10 LYS 2 HG2 -0.07 0.06 -0.06 -0.04 1.46 1.35 1imlA10 LYS 2 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 1imlA10 LYS 2 HD2 -0.05 -0.04 -0.08 -0.04 1.69 1.47 1imlA10 LYS 2 HD3 -0.04 0.03 -0.12 -0.04 1.68 1.51 1imlA10 LYS 2 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.83 1imlA10 LYS 2 HE3 -0.02 0.01 -0.13 -0.04 2.99 2.82 1imlA10 CYS 3 H -0.11 0.31 0.14 -0.55 8.50 8.29 1imlA10 CYS 3 HA -0.34 0.37 0.46 -0.75 4.58 4.32 1imlA10 CYS 3 HB2 -0.53 0.05 -0.01 -0.04 2.97 2.44 1imlA10 CYS 3 HB3 0.07 -0.24 0.23 -0.04 2.97 2.98 1imlA10 PRO 4 HA -0.18 0.08 0.38 -0.51 4.44 4.21 1imlA10 PRO 4 HB2 -0.38 0.05 -0.04 -0.04 2.28 1.88 1imlA10 PRO 4 HB3 -0.37 -0.01 0.09 -0.04 2.02 1.69 1imlA10 PRO 4 HG2 -3.75 0.01 -0.04 -0.04 2.03 -1.79 1imlA10 PRO 4 HG3 -1.04 0.05 0.08 -0.04 2.03 1.07 1imlA10 PRO 4 HD2 -1.15 -0.09 0.18 -0.04 3.68 2.57 1imlA10 PRO 4 HD3 -0.93 0.63 0.48 -0.04 3.65 3.79 1imlA10 LYS 5 H 0.10 -0.16 -0.55 -0.55 8.42 7.26 1imlA10 LYS 5 HA 0.27 0.47 0.74 -0.75 4.32 5.05 1imlA10 LYS 5 HB2 0.59 -0.06 0.09 -0.04 1.87 2.45 1imlA10 LYS 5 HB3 0.25 -0.19 0.10 -0.04 1.79 1.91 1imlA10 LYS 5 HG2 0.18 0.12 0.17 -0.04 1.46 1.88 1imlA10 LYS 5 HG3 0.12 -0.02 -0.05 -0.04 1.46 1.47 1imlA10 LYS 5 HD2 0.09 -0.12 -0.04 -0.04 1.69 1.59 1imlA10 LYS 5 HD3 0.10 -0.01 -0.22 -0.04 1.68 1.51 1imlA10 LYS 5 HE2 -0.02 0.02 0.09 -0.04 2.99 3.04 1imlA10 LYS 5 HE3 -0.02 0.14 0.07 -0.04 2.99 3.15 1imlA10 CYS 6 H 0.17 -0.06 0.07 -0.55 8.50 8.14 1imlA10 CYS 6 HA 0.08 0.24 0.60 -0.75 4.58 4.74 1imlA10 CYS 6 HB2 0.06 0.06 0.02 -0.04 2.97 3.07 1imlA10 CYS 6 HB3 0.11 0.01 0.00 -0.04 2.97 3.05 1imlA10 ASP 7 H 0.07 0.17 -0.04 -0.55 8.40 8.05 1imlA10 ASP 7 HA 0.01 0.16 0.28 -0.75 4.63 4.33 1imlA10 ASP 7 HB2 0.02 0.11 0.26 -0.04 2.71 3.06 1imlA10 ASP 7 HB3 0.01 -0.05 0.09 -0.04 2.70 2.70 1imlA10 LYS 8 H 0.14 -0.05 0.08 -0.55 8.42 8.04 1imlA10 LYS 8 HA 0.05 0.27 0.88 -0.75 4.32 4.76 1imlA10 LYS 8 HB2 0.11 -0.03 -0.03 -0.04 1.87 1.88 1imlA10 LYS 8 HB3 0.25 0.05 -0.02 -0.04 1.79 2.03 1imlA10 LYS 8 HG2 0.01 0.01 0.17 -0.04 1.46 1.62 1imlA10 LYS 8 HG3 -0.02 0.05 0.02 -0.04 1.46 1.46 1imlA10 LYS 8 HD2 -0.00 0.14 0.14 -0.04 1.69 1.92 1imlA10 LYS 8 HD3 -0.06 0.00 0.05 -0.04 1.68 1.64 1imlA10 LYS 8 HE2 -0.41 -0.07 -0.01 -0.04 2.99 2.46 1imlA10 LYS 8 HE3 -0.24 0.00 0.04 -0.04 2.99 2.75 1imlA10 GLU 9 H 0.07 0.21 0.18 -0.55 8.60 8.52 1imlA10 GLU 9 HA 0.01 0.12 1.06 -0.75 4.29 4.73 1imlA10 GLU 9 HB2 0.01 -0.02 -0.15 -0.04 2.09 1.90 1imlA10 GLU 9 HB3 -0.00 0.17 0.10 -0.04 1.99 2.22 1imlA10 GLU 9 HG2 0.00 0.04 -0.18 -0.04 2.34 2.15 1imlA10 GLU 9 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 1imlA10 VAL 10 H -0.01 0.78 0.07 -0.55 8.24 8.53 1imlA10 VAL 10 HA 0.30 0.05 0.10 -0.75 4.13 3.83 1imlA10 VAL 10 HB -0.11 -0.03 -0.31 -0.04 2.12 1.64 1imlA10 VAL 10 HG13 -0.00 0.06 -0.27 -0.04 0.97 0.72 1imlA10 VAL 10 HG23 -0.71 -0.04 -0.47 -0.04 0.95 -0.30 1imlA10 TYR 11 H 0.20 0.13 0.15 -0.55 8.29 8.22 1imlA10 TYR 11 HA -0.43 0.14 0.75 -0.75 4.56 4.27 1imlA10 TYR 11 HB2 -0.11 0.08 0.11 -0.04 3.06 3.09 1imlA10 TYR 11 HB3 -0.06 -0.03 -0.02 -0.04 2.98 2.82 1imlA10 TYR 11 HD2 -0.29 0.05 0.02 -0.04 7.15 6.88 1imlA10 TYR 11 HE2 -0.05 0.03 0.02 -0.04 6.85 6.81 1imlA10 PHE 12 H -1.66 0.15 0.05 -0.55 8.34 6.33 1imlA10 PHE 12 HA -0.11 0.14 -0.07 -0.75 4.62 3.83 1imlA10 PHE 12 HB2 -0.30 -0.13 0.24 -0.04 3.15 2.92 1imlA10 PHE 12 HB3 -0.15 0.07 0.11 -0.04 3.06 3.05 1imlA10 PHE 12 HD2 -0.44 0.00 0.05 -0.04 7.28 6.86 1imlA10 PHE 12 HE2 -0.03 0.03 0.03 -0.04 7.38 7.37 1imlA10 PHE 12 HZ 0.04 0.03 0.03 -0.04 7.32 7.38 1imlA10 ALA 13 H 0.00 0.12 0.09 -0.55 8.40 8.06 1imlA10 ALA 13 HA 0.05 0.09 -0.09 -0.75 4.34 3.64 1imlA10 ALA 13 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 1imlA10 GLU 14 H 0.07 0.25 -0.78 -0.55 8.60 7.59 1imlA10 GLU 14 HA 0.09 0.15 0.78 -0.75 4.29 4.55 1imlA10 GLU 14 HB2 0.14 -0.12 0.24 -0.04 2.09 2.31 1imlA10 GLU 14 HB3 0.11 -0.00 0.07 -0.04 1.99 2.13 1imlA10 GLU 14 HG2 0.20 -0.12 -0.19 -0.04 2.34 2.19 1imlA10 GLU 14 HG3 0.20 0.15 0.08 -0.04 2.34 2.72 1imlA10 ARG 15 H 0.08 0.25 -0.09 -0.55 8.46 8.15 1imlA10 ARG 15 HA 0.09 0.36 0.58 -0.75 4.34 4.62 1imlA10 ARG 15 HB2 0.07 -0.10 -0.13 -0.04 1.90 1.70 1imlA10 ARG 15 HB3 0.07 0.09 -0.08 -0.04 1.80 1.84 1imlA10 ARG 15 HG2 0.07 -0.03 0.01 -0.04 1.67 1.68 1imlA10 ARG 15 HG3 0.07 -0.11 -0.30 -0.04 1.67 1.29 1imlA10 ARG 15 HD2 0.11 -0.04 -0.03 -0.04 3.22 3.22 1imlA10 ARG 15 HD3 0.08 -0.13 -0.10 -0.04 3.22 3.02 1imlA10 VAL 16 H 0.15 0.37 0.22 -0.55 8.24 8.43 1imlA10 VAL 16 HA 0.10 0.09 0.44 -0.75 4.13 4.01 1imlA10 VAL 16 HB 0.03 0.02 0.09 -0.04 2.12 2.21 1imlA10 VAL 16 HG13 0.03 0.00 -0.28 -0.04 0.97 0.68 1imlA10 VAL 16 HG23 -0.01 0.02 -0.26 -0.04 0.95 0.66 1imlA10 THR 17 H 0.13 0.16 0.10 -0.55 8.28 8.13 1imlA10 THR 17 HA 0.29 0.24 0.91 -0.75 4.39 5.08 1imlA10 THR 17 HB 0.10 -0.00 0.02 -0.04 4.32 4.40 1imlA10 THR 17 HG23 0.09 0.00 -0.14 -0.04 1.22 1.13 1imlA10 SER 18 H 0.35 0.51 0.07 -0.55 8.46 8.85 1imlA10 SER 18 HA 0.18 -0.03 0.35 -0.75 4.49 4.23 1imlA10 SER 18 HB2 0.23 0.28 0.00 -0.04 3.95 4.42 1imlA10 SER 18 HB3 0.50 0.01 -0.10 -0.04 3.93 4.29 1imlA10 LEU 19 H 0.12 0.19 0.13 -0.55 8.37 8.26 1imlA10 LEU 19 HA 0.08 0.04 0.29 -0.75 4.35 4.00 1imlA10 LEU 19 HB2 0.26 0.22 -0.23 -0.04 1.64 1.85 1imlA10 LEU 19 HB3 0.10 0.02 0.16 -0.04 1.64 1.88 1imlA10 LEU 19 HG 0.19 0.03 -0.07 -0.04 1.64 1.75 1imlA10 LEU 19 HD13 0.04 0.01 0.05 -0.04 0.93 0.99 1imlA10 LEU 19 HD23 0.26 0.02 -0.24 -0.04 0.89 0.88 1imlA10 GLY 20 H 0.09 0.01 -0.28 -0.55 8.43 7.71 1imlA10 GLY 20 HA2 0.04 -0.03 0.19 -0.51 4.01 3.70 1imlA10 GLY 20 HA3 0.02 0.06 0.36 -0.51 4.01 3.95 1imlA10 LYS 21 H 0.05 0.34 -0.53 -0.55 8.42 7.73 1imlA10 LYS 21 HA -0.08 0.08 0.62 -0.75 4.32 4.18 1imlA10 LYS 21 HB2 -0.13 0.02 -0.00 -0.04 1.87 1.72 1imlA10 LYS 21 HB3 -0.29 0.03 0.09 -0.04 1.79 1.58 1imlA10 LYS 21 HG2 -0.37 0.18 0.25 -0.04 1.46 1.47 1imlA10 LYS 21 HG3 -0.18 -0.08 0.20 -0.04 1.46 1.35 1imlA10 LYS 21 HD2 -0.40 -0.06 0.06 -0.04 1.69 1.25 1imlA10 LYS 21 HD3 -0.37 0.32 0.16 -0.04 1.68 1.75 1imlA10 LYS 21 HE2 -0.14 -0.05 0.06 -0.04 2.99 2.81 1imlA10 LYS 21 HE3 -0.15 -0.02 0.02 -0.04 2.99 2.80 1imlA10 ASP 22 H -0.17 0.11 0.15 -0.55 8.40 7.95 1imlA10 ASP 22 HA 0.10 0.21 0.86 -0.75 4.63 5.06 1imlA10 ASP 22 HB2 -0.08 -0.08 -0.12 -0.04 2.71 2.40 1imlA10 ASP 22 HB3 0.04 0.01 0.06 -0.04 2.70 2.77 1imlA10 TRP 23 H 0.27 0.58 0.33 -0.55 7.97 8.60 1imlA10 TRP 23 HA -0.22 0.03 0.80 -0.75 4.62 4.48 1imlA10 TRP 23 HB2 -0.04 0.04 -0.27 -0.04 3.23 2.91 1imlA10 TRP 23 HB3 -0.07 -0.11 -0.01 -0.04 3.23 3.00 1imlA10 TRP 23 HD1 0.01 0.10 -0.40 -0.04 7.22 6.89 1imlA10 TRP 23 HE1 0.07 0.12 0.01 -0.04 10.20 10.36 1imlA10 TRP 23 HE3 -0.02 -0.17 -0.03 -0.04 7.59 7.33 1imlA10 TRP 23 HZ2 0.08 -0.04 -0.20 -0.04 7.44 7.24 1imlA10 TRP 23 HZ3 0.03 0.43 -0.18 -0.04 7.13 7.37 1imlA10 TRP 23 HH2 0.08 -0.10 -0.26 -0.04 7.19 6.86 1imlA10 HIS 24 H 0.06 0.02 0.13 -0.55 8.41 8.08 1imlA10 HIS 24 HA 0.10 0.57 0.66 -0.75 4.63 5.20 1imlA10 HIS 24 HB2 0.09 -0.09 0.10 -0.04 3.26 3.32 1imlA10 HIS 24 HB3 0.06 0.04 0.12 -0.04 3.20 3.37 1imlA10 HIS 24 HD2 0.06 0.19 -0.09 -0.04 6.97 7.09 1imlA10 HIS 24 HE1 0.02 -0.13 -0.16 -0.04 7.75 7.43 1imlA10 ARG 25 H 0.16 0.28 0.10 -0.55 8.46 8.45 1imlA10 ARG 25 HA 0.04 0.10 0.25 -0.75 4.34 3.97 1imlA10 ARG 25 HB2 0.07 0.01 0.06 -0.04 1.90 2.00 1imlA10 ARG 25 HB3 0.04 0.00 0.06 -0.04 1.80 1.87 1imlA10 ARG 25 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 1imlA10 ARG 25 HG3 0.04 0.10 -0.05 -0.04 1.67 1.73 1imlA10 ARG 25 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.20 1imlA10 ARG 25 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 1imlA10 PRO 26 HA 0.00 0.10 0.26 -0.51 4.44 4.30 1imlA10 PRO 26 HB2 0.02 0.03 -0.16 -0.04 2.28 2.13 1imlA10 PRO 26 HB3 0.01 0.05 0.02 -0.04 2.02 2.05 1imlA10 PRO 26 HG2 0.02 0.03 0.01 -0.04 2.03 2.05 1imlA10 PRO 26 HG3 0.02 0.06 0.03 -0.04 2.03 2.10 1imlA10 PRO 26 HD2 0.11 -0.04 0.04 -0.04 3.68 3.75 1imlA10 PRO 26 HD3 0.06 0.12 0.16 -0.04 3.65 3.94 1imlA10 CYS 27 H 0.10 -0.00 -0.55 -0.55 8.50 7.49 1imlA10 CYS 27 HA 0.04 0.06 0.26 -0.75 4.58 4.19 1imlA10 CYS 27 HB2 0.19 0.01 0.08 -0.04 2.97 3.21 1imlA10 CYS 27 HB3 0.15 0.02 -0.14 -0.04 2.97 2.95 1imlA10 LEU 28 H -0.07 0.35 -0.20 -0.55 8.37 7.90 1imlA10 LEU 28 HA -0.36 -0.02 0.42 -0.75 4.35 3.63 1imlA10 LEU 28 HB2 -0.35 -0.00 0.09 -0.04 1.64 1.34 1imlA10 LEU 28 HB3 -0.32 0.14 0.22 -0.04 1.64 1.64 1imlA10 LEU 28 HG -0.93 -0.06 -0.02 -0.04 1.64 0.59 1imlA10 LEU 28 HD13 -1.57 -0.03 -0.11 -0.04 0.93 -0.82 1imlA10 LEU 28 HD23 -0.70 0.01 -0.03 -0.04 0.89 0.13 1imlA10 LYS 29 H -0.21 0.31 0.38 -0.55 8.42 8.35 1imlA10 LYS 29 HA -0.13 0.03 0.74 -0.75 4.32 4.21 1imlA10 LYS 29 HB2 -0.10 0.12 -0.04 -0.04 1.87 1.81 1imlA10 LYS 29 HB3 -0.08 -0.08 -0.27 -0.04 1.79 1.32 1imlA10 LYS 29 HG2 -0.09 0.05 -0.30 -0.04 1.46 1.09 1imlA10 LYS 29 HG3 -0.06 0.28 -0.34 -0.04 1.46 1.30 1imlA10 LYS 29 HD2 -0.04 -0.03 -0.14 -0.04 1.69 1.43 1imlA10 LYS 29 HD3 -0.05 -0.13 -0.18 -0.04 1.68 1.29 1imlA10 LYS 29 HE2 -0.03 -0.12 -0.02 -0.04 2.99 2.78 1imlA10 LYS 29 HE3 -0.03 0.21 0.01 -0.04 2.99 3.13 1imlA10 CYS 30 H -0.07 0.63 0.14 -0.55 8.50 8.65 1imlA10 CYS 30 HA -0.06 0.12 0.74 -0.75 4.58 4.63 1imlA10 CYS 30 HB2 0.03 0.19 0.20 -0.04 2.97 3.35 1imlA10 CYS 30 HB3 0.01 -0.34 0.28 -0.04 2.97 2.89 1imlA10 GLU 31 H -0.42 0.26 0.30 -0.55 8.60 8.19 1imlA10 GLU 31 HA -0.07 0.17 0.46 -0.75 4.29 4.09 1imlA10 GLU 31 HB2 -0.08 0.01 0.20 -0.04 2.09 2.18 1imlA10 GLU 31 HB3 -0.16 0.06 0.04 -0.04 1.99 1.89 1imlA10 GLU 31 HG2 -1.30 0.04 0.16 -0.04 2.34 1.20 1imlA10 GLU 31 HG3 -0.25 -0.03 0.06 -0.04 2.34 2.08 1imlA10 LYS 32 H 0.07 -0.20 -0.55 -0.55 8.42 7.19 1imlA10 LYS 32 HA 0.07 0.31 0.78 -0.75 4.32 4.72 1imlA10 LYS 32 HB2 0.33 -0.09 -0.09 -0.04 1.87 1.97 1imlA10 LYS 32 HB3 0.08 -0.06 0.02 -0.04 1.79 1.79 1imlA10 LYS 32 HG2 0.00 0.11 0.04 -0.04 1.46 1.57 1imlA10 LYS 32 HG3 -0.08 0.04 -0.09 -0.04 1.46 1.29 1imlA10 LYS 32 HD2 -0.02 -0.16 -0.02 -0.04 1.69 1.45 1imlA10 LYS 32 HD3 -0.03 0.04 -0.02 -0.04 1.68 1.64 1imlA10 LYS 32 HE2 -0.21 0.12 0.03 -0.04 2.99 2.89 1imlA10 LYS 32 HE3 -0.09 -0.02 0.00 -0.04 2.99 2.84 1imlA10 CYS 33 H 0.05 -0.17 0.11 -0.55 8.50 7.94 1imlA10 CYS 33 HA 0.01 0.32 0.95 -0.75 4.58 5.10 1imlA10 CYS 33 HB2 0.01 0.08 0.04 -0.04 2.97 3.07 1imlA10 CYS 33 HB3 0.02 0.01 -0.10 -0.04 2.97 2.86 1imlA10 GLY 34 H 0.01 -0.05 0.11 -0.55 8.43 7.96 1imlA10 GLY 34 HA2 -0.02 0.27 0.30 -0.51 4.01 4.04 1imlA10 GLY 34 HA3 -0.01 0.11 0.40 -0.51 4.01 4.00 1imlA10 LYS 35 H -0.00 -0.07 0.09 -0.55 8.42 7.88 1imlA10 LYS 35 HA -0.01 0.18 0.86 -0.75 4.32 4.59 1imlA10 LYS 35 HB2 0.01 -0.06 0.02 -0.04 1.87 1.79 1imlA10 LYS 35 HB3 0.00 -0.06 -0.01 -0.04 1.79 1.69 1imlA10 LYS 35 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.37 1imlA10 LYS 35 HG3 -0.00 0.16 -0.03 -0.04 1.46 1.54 1imlA10 LYS 35 HD2 -0.00 0.06 -0.02 -0.04 1.69 1.68 1imlA10 LYS 35 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 1imlA10 LYS 35 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1imlA10 LYS 35 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.95 1imlA10 THR 36 H -0.02 0.16 0.14 -0.55 8.28 8.01 1imlA10 THR 36 HA -0.07 0.13 0.51 -0.75 4.39 4.21 1imlA10 THR 36 HB -0.03 -0.07 0.12 -0.04 4.32 4.30 1imlA10 THR 36 HG23 -0.04 0.03 -0.04 -0.04 1.22 1.12 1imlA10 LEU 37 H -0.14 0.81 0.32 -0.55 8.37 8.82 1imlA10 LEU 37 HA -0.08 -0.01 0.65 -0.75 4.35 4.15 1imlA10 LEU 37 HB2 -0.41 0.08 -0.12 -0.04 1.64 1.15 1imlA10 LEU 37 HB3 -0.50 0.04 -0.11 -0.04 1.64 1.03 1imlA10 LEU 37 HG -0.15 -0.01 -0.17 -0.04 1.64 1.28 1imlA10 LEU 37 HD13 -0.25 -0.04 -0.40 -0.04 0.93 0.20 1imlA10 LEU 37 HD23 -0.00 -0.01 -0.24 -0.04 0.89 0.60 1imlA10 THR 38 H -0.04 0.12 -0.06 -0.55 8.28 7.75 1imlA10 THR 38 HA -0.03 0.11 0.43 -0.75 4.39 4.15 1imlA10 THR 38 HB -0.01 0.05 0.03 -0.04 4.32 4.36 1imlA10 THR 38 HG23 0.02 -0.04 -0.18 -0.04 1.22 0.97 1imlA10 SER 39 H 0.02 0.06 0.08 -0.55 8.46 8.08 1imlA10 SER 39 HA 0.09 0.14 0.31 -0.75 4.49 4.27 1imlA10 SER 39 HB2 0.03 -0.06 0.23 -0.04 3.95 4.10 1imlA10 SER 39 HB3 0.03 0.05 0.20 -0.04 3.93 4.16 1imlA10 GLY 40 H 0.03 -0.02 0.04 -0.55 8.43 7.94 1imlA10 GLY 40 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 1imlA10 GLY 40 HA3 0.06 0.04 0.00 -0.51 4.01 3.61 1imlA10 GLY 41 H 0.03 0.09 0.10 -0.55 8.43 8.10 1imlA10 GLY 41 HA2 -0.06 0.30 0.90 -0.51 4.01 4.64 1imlA10 GLY 41 HA3 -0.00 -0.03 0.42 -0.51 4.01 3.89 1imlA10 HIS 42 H -0.01 0.39 -0.13 -0.55 8.41 8.12 1imlA10 HIS 42 HA 0.01 -0.24 0.92 -0.75 4.63 4.56 1imlA10 HIS 42 HB2 -0.04 0.10 0.10 -0.04 3.26 3.38 1imlA10 HIS 42 HB3 -0.05 -0.05 -0.06 -0.04 3.20 3.00 1imlA10 HIS 42 HD2 -0.16 0.11 -0.08 -0.04 6.97 6.79 1imlA10 HIS 42 HE1 -0.15 0.02 -0.03 -0.04 7.75 7.55 1imlA10 ALA 43 H 0.26 0.56 0.34 -0.55 8.40 9.02 1imlA10 ALA 43 HA -0.07 0.10 0.41 -0.75 4.34 4.03 1imlA10 ALA 43 HB3 -0.13 0.02 -0.04 -0.04 1.41 1.22 1imlA10 GLU 44 H 0.15 0.26 0.13 -0.55 8.60 8.60 1imlA10 GLU 44 HA 0.37 0.13 0.62 -0.75 4.29 4.66 1imlA10 GLU 44 HB2 0.52 -0.00 -0.39 -0.04 2.09 2.17 1imlA10 GLU 44 HB3 0.28 0.11 -0.36 -0.04 1.99 1.99 1imlA10 GLU 44 HG2 0.51 0.07 -0.22 -0.04 2.34 2.66 1imlA10 GLU 44 HG3 0.21 -0.09 -0.06 -0.04 2.34 2.36 1imlA10 HIS 45 H 0.50 0.63 -0.03 -0.55 8.41 8.96 1imlA10 HIS 45 HA 0.10 0.13 0.89 -0.75 4.63 4.99 1imlA10 HIS 45 HB2 -0.02 -0.01 -0.18 -0.04 3.26 3.02 1imlA10 HIS 45 HB3 0.22 0.07 0.11 -0.04 3.20 3.56 1imlA10 HIS 45 HD2 -0.45 0.02 -0.01 -0.04 6.97 6.48 1imlA10 HIS 45 HE1 -0.20 0.01 -0.04 -0.04 7.75 7.48 1imlA10 GLU 46 H -0.13 0.20 0.15 -0.55 8.60 8.27 1imlA10 GLU 46 HA -0.06 0.04 0.29 -0.75 4.29 3.81 1imlA10 GLU 46 HB2 -0.31 -0.08 -0.31 -0.04 2.09 1.35 1imlA10 GLU 46 HB3 0.06 0.16 0.01 -0.04 1.99 2.18 1imlA10 GLU 46 HG2 0.01 0.03 0.08 -0.04 2.34 2.41 1imlA10 GLU 46 HG3 -0.04 0.01 0.11 -0.04 2.34 2.39 1imlA10 GLY 47 H 0.17 -0.01 -0.44 -0.55 8.43 7.61 1imlA10 GLY 47 HA2 0.15 -0.12 0.24 -0.51 4.01 3.78 1imlA10 GLY 47 HA3 0.12 0.35 0.76 -0.51 4.01 4.73 1imlA10 LYS 48 H 0.27 0.38 -0.36 -0.55 8.42 8.16 1imlA10 LYS 48 HA 0.16 0.19 0.89 -0.75 4.32 4.80 1imlA10 LYS 48 HB2 -0.03 -0.00 0.11 -0.04 1.87 1.90 1imlA10 LYS 48 HB3 0.13 0.05 0.08 -0.04 1.79 2.01 1imlA10 LYS 48 HG2 0.53 -0.02 0.28 -0.04 1.46 2.20 1imlA10 LYS 48 HG3 0.46 -0.08 0.07 -0.04 1.46 1.86 1imlA10 LYS 48 HD2 0.20 0.05 -0.11 -0.04 1.69 1.80 1imlA10 LYS 48 HD3 0.31 0.00 0.06 -0.04 1.68 2.01 1imlA10 LYS 48 HE2 0.14 0.02 0.02 -0.04 2.99 3.13 1imlA10 LYS 48 HE3 0.15 -0.01 0.02 -0.04 2.99 3.12 1imlA10 PRO 49 HA 0.22 0.07 0.87 -0.51 4.44 5.08 1imlA10 PRO 49 HB2 -0.29 -0.07 -0.08 -0.04 2.28 1.80 1imlA10 PRO 49 HB3 -0.39 0.06 0.08 -0.04 2.02 1.73 1imlA10 PRO 49 HG2 -0.30 -0.10 0.17 -0.04 2.03 1.75 1imlA10 PRO 49 HG3 -0.95 0.01 0.01 -0.04 2.03 1.06 1imlA10 PRO 49 HD2 0.03 0.10 0.31 -0.04 3.68 4.07 1imlA10 PRO 49 HD3 0.32 0.36 -0.01 -0.04 3.65 4.27 1imlA10 TYR 50 H 0.35 0.53 0.08 -0.55 8.29 8.70 1imlA10 TYR 50 HA 0.03 0.09 0.52 -0.75 4.56 4.44 1imlA10 TYR 50 HB2 0.18 0.10 -0.23 -0.04 3.06 3.06 1imlA10 TYR 50 HB3 0.06 -0.25 0.11 -0.04 2.98 2.85 1imlA10 TYR 50 HD2 0.11 -0.16 -0.25 -0.04 7.15 6.81 1imlA10 TYR 50 HE2 0.11 0.15 -0.07 -0.04 6.85 7.00 1imlA10 CYS 51 H 0.21 0.03 0.11 -0.55 8.50 8.30 1imlA10 CYS 51 HA 0.12 0.11 0.41 -0.75 4.58 4.47 1imlA10 CYS 51 HB2 0.11 -0.22 -0.01 -0.04 2.97 2.81 1imlA10 CYS 51 HB3 0.10 0.20 -0.18 -0.04 2.97 3.05 1imlA10 ASN 52 H 0.09 0.43 0.48 -0.55 8.53 8.98 1imlA10 ASN 52 HA -0.11 0.03 0.22 -0.75 4.76 4.14 1imlA10 ASN 52 HB2 -0.04 0.17 -0.29 -0.04 2.88 2.67 1imlA10 ASN 52 HB3 0.06 0.07 0.16 -0.04 2.79 3.04 1imlA10 ASN 52 HD21 -0.12 0.31 0.01 -0.04 7.03 7.18 1imlA10 ASN 52 HD22 -0.11 -0.06 0.02 -0.04 7.74 7.54 1imlA10 HIS 53 H 0.14 0.26 0.00 -0.55 8.41 8.27 1imlA10 HIS 53 HA 0.07 -0.10 0.57 -0.75 4.63 4.42 1imlA10 HIS 53 HB2 0.01 0.01 -0.16 -0.04 3.26 3.09 1imlA10 HIS 53 HB3 0.03 0.04 -0.12 -0.04 3.20 3.11 1imlA10 HIS 53 HD2 -0.02 -0.11 -0.39 -0.04 6.97 6.41 1imlA10 HIS 53 HE1 0.04 0.04 -0.01 -0.04 7.75 7.78 1imlA10 PRO 54 HA 0.20 0.14 0.34 -0.51 4.44 4.61 1imlA10 PRO 54 HB2 0.05 0.06 -0.12 -0.04 2.28 2.22 1imlA10 PRO 54 HB3 0.11 0.09 0.05 -0.04 2.02 2.22 1imlA10 PRO 54 HG2 0.04 0.05 -0.02 -0.04 2.03 2.06 1imlA10 PRO 54 HG3 0.05 0.08 0.04 -0.04 2.03 2.16 1imlA10 PRO 54 HD2 0.06 0.02 0.11 -0.04 3.68 3.83 1imlA10 PRO 54 HD3 0.07 0.18 0.36 -0.04 3.65 4.21 1imlA10 CYS 55 H 0.06 0.16 -0.22 -0.55 8.50 7.96 1imlA10 CYS 55 HA -0.03 0.13 0.20 -0.75 4.58 4.12 1imlA10 CYS 55 HB2 0.08 -0.04 0.10 -0.04 2.97 3.07 1imlA10 CYS 55 HB3 0.01 0.05 0.03 -0.04 2.97 3.02 1imlA10 TYR 56 H 0.09 0.29 -0.22 -0.55 8.29 7.90 1imlA10 TYR 56 HA -0.17 0.01 0.30 -0.75 4.56 3.95 1imlA10 TYR 56 HB2 0.01 0.02 -0.07 -0.04 3.06 2.98 1imlA10 TYR 56 HB3 -0.10 0.25 0.09 -0.04 2.98 3.18 1imlA10 TYR 56 HD2 0.02 -0.00 -0.32 -0.04 7.15 6.81 1imlA10 TYR 56 HE2 0.01 0.01 -0.12 -0.04 6.85 6.72 1imlA10 SER 57 H -0.10 0.08 -0.21 -0.55 8.46 7.68 1imlA10 SER 57 HA 0.06 0.11 0.30 -0.75 4.49 4.20 1imlA10 SER 57 HB2 -0.12 0.01 0.07 -0.04 3.95 3.87 1imlA10 SER 57 HB3 -1.18 0.06 0.13 -0.04 3.93 2.90 1imlA10 ALA 58 H -0.07 0.45 -0.36 -0.55 8.40 7.87 1imlA10 ALA 58 HA -0.02 0.06 0.48 -0.75 4.34 4.10 1imlA10 ALA 58 HB3 -0.04 -0.04 -0.02 -0.04 1.41 1.27 1imlA10 MET 59 H -0.20 0.41 -0.01 -0.55 8.47 8.11 1imlA10 MET 59 HA -0.16 0.09 0.55 -0.75 4.52 4.24 1imlA10 MET 59 HB2 -0.26 -0.04 0.06 -0.04 2.15 1.86 1imlA10 MET 59 HB3 -0.61 0.03 0.05 -0.04 2.03 1.46 1imlA10 MET 59 HG2 -0.40 -0.03 -0.04 -0.04 2.63 2.11 1imlA10 MET 59 HG3 -0.33 -0.02 -0.08 -0.04 2.56 2.08 1imlA10 MET 59 HE3 -0.11 -0.01 0.00 -0.04 2.10 1.94 1imlA10 PHE 60 H -0.30 0.39 -0.03 -0.55 8.34 7.84 1imlA10 PHE 60 HA -0.28 -0.01 0.47 -0.75 4.62 4.04 1imlA10 PHE 60 HB2 -0.72 0.31 0.22 -0.04 3.15 2.92 1imlA10 PHE 60 HB3 -0.50 -0.05 0.05 -0.04 3.06 2.52 1imlA10 PHE 60 HD2 -0.91 0.01 0.01 -0.04 7.28 6.35 1imlA10 PHE 60 HE2 -0.52 -0.02 -0.05 -0.04 7.38 6.75 1imlA10 PHE 60 HZ -0.35 0.03 -0.03 -0.04 7.32 6.93 1imlA10 GLY 61 H 0.01 0.25 0.20 -0.55 8.43 8.35 1imlA10 GLY 61 HA2 0.02 -0.02 0.28 -0.51 4.01 3.78 1imlA10 GLY 61 HA3 0.02 0.10 0.56 -0.51 4.01 4.17 1imlA10 PRO 62 HA 0.02 0.07 0.50 -0.51 4.44 4.52 1imlA10 PRO 62 HB2 0.06 0.03 0.08 -0.04 2.28 2.41 1imlA10 PRO 62 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1imlA10 PRO 62 HG2 0.03 -0.01 0.11 -0.04 2.03 2.12 1imlA10 PRO 62 HG3 -0.00 0.06 0.12 -0.04 2.03 2.16 1imlA10 PRO 62 HD2 0.03 0.04 0.18 -0.04 3.68 3.89 1imlA10 PRO 62 HD3 0.00 0.08 0.24 -0.04 3.65 3.94 1imlA10 LYS 63 H 0.03 0.17 0.19 -0.55 8.42 8.26 1imlA10 LYS 63 HA 0.03 0.01 0.33 -0.75 4.32 3.94 1imlA10 LYS 63 HB2 0.03 0.12 0.17 -0.04 1.87 2.15 1imlA10 LYS 63 HB3 0.03 -0.03 0.24 -0.04 1.79 1.99 1imlA10 LYS 63 HG2 0.02 -0.03 0.05 -0.04 1.46 1.45 1imlA10 LYS 63 HG3 0.02 -0.07 -0.05 -0.04 1.46 1.32 1imlA10 LYS 63 HD2 0.02 0.06 0.03 -0.04 1.69 1.76 1imlA10 LYS 63 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1imlA10 LYS 63 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 1imlA10 LYS 63 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1imlA10 GLY 64 H 0.05 0.30 0.36 -0.55 8.43 8.59 1imlA10 GLY 64 HA2 -0.05 0.02 0.32 -0.51 4.01 3.78 1imlA10 GLY 64 HA3 -0.05 -0.07 -0.01 -0.51 4.01 3.37 1imlA10 PHE 65 H -0.31 0.02 -0.12 -0.55 8.34 7.38 1imlA10 PHE 65 HA 0.00 0.10 0.38 -0.75 4.62 4.35 1imlA10 PHE 65 HB2 -0.00 0.01 0.13 -0.04 3.15 3.26 1imlA10 PHE 65 HB3 -0.00 0.19 0.19 -0.04 3.06 3.39 1imlA10 PHE 65 HD2 -0.00 0.11 -0.29 -0.04 7.28 7.05 1imlA10 PHE 65 HE2 0.00 0.00 -0.04 -0.04 7.38 7.30 1imlA10 PHE 65 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1imlA10 GLY 66 H 0.02 0.15 0.07 -0.55 8.43 8.12 1imlA10 GLY 66 HA2 -0.09 0.00 0.41 -0.51 4.01 3.83 1imlA10 GLY 66 HA3 -0.02 0.01 0.25 -0.51 4.01 3.74 1imlA10 ARG 67 H -0.02 -0.02 0.18 -0.55 8.46 8.05 1imlA10 ARG 67 HA 0.04 0.23 0.79 -0.75 4.34 4.64 1imlA10 ARG 67 HB2 0.02 0.04 0.05 -0.04 1.90 1.96 1imlA10 ARG 67 HB3 0.03 0.05 0.09 -0.04 1.80 1.93 1imlA10 ARG 67 HG2 -0.02 0.02 0.10 -0.04 1.67 1.73 1imlA10 ARG 67 HG3 -0.01 -0.18 0.12 -0.04 1.67 1.55 1imlA10 ARG 67 HD2 0.00 0.04 -0.02 -0.04 3.22 3.21 1imlA10 ARG 67 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 1imlA10 GLY 68 H -0.01 -0.09 0.03 -0.55 8.43 7.81 1imlA10 GLY 68 HA2 0.00 -0.00 0.19 -0.51 4.01 3.69 1imlA10 GLY 68 HA3 0.00 0.21 0.66 -0.51 4.01 4.37 1imlA10 GLY 69 H -0.01 0.20 -0.01 -0.55 8.43 8.06 1imlA10 GLY 69 HA2 -0.01 0.16 0.76 -0.51 4.01 4.42 1imlA10 GLY 69 HA3 -0.01 0.03 0.35 -0.51 4.01 3.86 1imlA10 ALA 70 H -0.01 0.24 -0.17 -0.55 8.40 7.91 1imlA10 ALA 70 HA -0.02 0.05 0.49 -0.75 4.34 4.10 1imlA10 ALA 70 HB3 -0.01 0.04 0.00 -0.04 1.41 1.40 1imlA10 GLU 71 H -0.04 0.19 -0.11 -0.55 8.60 8.09 1imlA10 GLU 71 HA -0.02 0.14 0.70 -0.75 4.29 4.36 1imlA10 GLU 71 HB2 -0.01 -0.09 -0.02 -0.04 2.09 1.93 1imlA10 GLU 71 HB3 0.00 0.04 0.14 -0.04 1.99 2.13 1imlA10 GLU 71 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 1imlA10 GLU 71 HG3 0.00 0.13 0.18 -0.04 2.34 2.62 1imlA10 SER 72 H -0.06 0.14 0.05 -0.55 8.46 8.05 1imlA10 SER 72 HA -0.31 0.13 0.71 -0.75 4.49 4.27 1imlA10 SER 72 HB2 -0.09 -0.00 0.03 -0.04 3.95 3.85 1imlA10 SER 72 HB3 -0.05 0.00 -0.00 -0.04 3.93 3.83 1imlA10 HIS 73 H -0.39 0.16 0.17 -0.55 8.41 7.81 1imlA10 HIS 73 HA 0.03 0.17 0.85 -0.75 4.63 4.93 1imlA10 HIS 73 HB2 0.02 -0.02 0.07 -0.04 3.26 3.29 1imlA10 HIS 73 HB3 0.01 0.03 0.06 -0.04 3.20 3.26 1imlA10 HIS 73 HD2 0.00 0.06 -0.21 -0.04 6.97 6.78 1imlA10 HIS 73 HE1 -0.00 0.01 0.02 -0.04 7.75 7.73 1imlA10 THR 74 H 0.14 0.25 0.08 -0.55 8.28 8.21 1imlA10 THR 74 HA 0.09 0.11 0.90 -0.75 4.39 4.74 1imlA10 THR 74 HB 0.07 0.05 0.17 -0.04 4.32 4.57 1imlA10 THR 74 HG23 0.03 -0.03 -0.03 -0.04 1.22 1.15 1imlA10 PHE 75 H 0.19 0.21 -0.01 -0.55 8.34 8.18 1imlA10 PHE 75 HA 0.02 0.25 0.84 -0.75 4.62 4.97 1imlA10 PHE 75 HB2 0.02 -0.04 -0.03 -0.04 3.15 3.06 1imlA10 PHE 75 HB3 0.02 0.03 0.06 -0.04 3.06 3.13 1imlA10 PHE 75 HD2 0.01 0.03 0.04 -0.04 7.28 7.32 1imlA10 PHE 75 HE2 0.00 0.00 0.02 -0.04 7.38 7.37 1imlA10 PHE 75 HZ 0.00 -0.00 0.02 -0.04 7.32 7.30 1imlA10 LYS 76 H 0.05 0.01 -0.19 -0.55 8.42 7.74 1imlA10 LYS 76 HA -0.03 0.28 0.66 -0.75 4.32 4.48 1imlA10 LYS 76 HB2 0.05 -0.00 -0.12 -0.04 1.87 1.76 1imlA10 LYS 76 HB3 0.03 0.01 0.05 -0.04 1.79 1.83 1imlA10 LYS 76 HG2 0.00 0.01 0.02 -0.04 1.46 1.46 1imlA10 LYS 76 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 1imlA10 LYS 76 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1imlA10 LYS 76 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1imlA10 LYS 76 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1imlA10 LYS 76 HE3 0.01 0.01 0.00 -0.04 2.99 2.97