============================================================================= 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 19.965 8.449 -4.131 -99.200 -91.000 PHE 12 1.000 17.868 10.356 1.611 -99.200 -91.000 TRP 23 1.040 6.102 3.018 0.746 -99.200 -91.000 TRP6 23 1.020 5.047 0.913 0.728 -99.200 -91.000 HIS 24 0.900 12.419 1.003 -4.459 -99.200 -91.000 HIS 42 0.900 0.437 5.428 -0.517 -99.200 -91.000 HIS 45 0.900 -3.939 -6.124 4.479 -99.200 -91.000 TYR 50 0.840 -4.147 -2.973 -2.740 -99.200 -91.000 HIS 53 0.900 -12.280 5.682 0.698 -99.200 -91.000 TYR 56 0.840 -7.578 0.239 3.213 -99.200 -91.000 PHE 60 1.000 -6.991 -5.422 2.196 -99.200 -91.000 PHE 65 1.000 -13.344 -9.423 14.905 -99.200 -91.000 HIS 73 0.900 -17.847 -19.676 33.431 -99.200 -91.000 PHE 75 1.000 -14.251 -25.211 42.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA21 PRO 1 HA -0.17 -0.10 0.25 -0.51 4.44 3.91 1imlA21 PRO 1 HB2 -0.23 0.02 0.14 -0.04 2.28 2.17 1imlA21 PRO 1 HB3 -0.20 -0.04 0.03 -0.04 2.02 1.77 1imlA21 PRO 1 HG2 -0.26 0.00 0.06 -0.04 2.03 1.80 1imlA21 PRO 1 HG3 -0.18 -0.01 0.04 -0.04 2.03 1.84 1imlA21 PRO 1 HD2 -0.11 -0.01 0.04 -0.04 3.68 3.56 1imlA21 PRO 1 HD3 -0.09 0.01 0.04 -0.04 3.65 3.57 1imlA21 LYS 2 H -0.18 0.23 0.19 -0.55 8.42 8.10 1imlA21 LYS 2 HA -0.12 0.05 1.07 -0.75 4.32 4.57 1imlA21 LYS 2 HB2 -0.12 -0.02 -0.00 -0.04 1.87 1.69 1imlA21 LYS 2 HB3 -0.07 0.20 0.11 -0.04 1.79 1.99 1imlA21 LYS 2 HG2 -0.06 0.03 -0.24 -0.04 1.46 1.15 1imlA21 LYS 2 HG3 -0.09 -0.05 -0.21 -0.04 1.46 1.08 1imlA21 LYS 2 HD2 -0.05 0.03 -0.10 -0.04 1.69 1.53 1imlA21 LYS 2 HD3 -0.04 -0.02 -0.13 -0.04 1.68 1.45 1imlA21 LYS 2 HE2 -0.05 -0.01 -0.08 -0.04 2.99 2.81 1imlA21 LYS 2 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 1imlA21 CYS 3 H -0.11 0.55 0.26 -0.55 8.50 8.65 1imlA21 CYS 3 HA -0.35 0.34 0.40 -0.75 4.58 4.22 1imlA21 CYS 3 HB2 -0.28 0.09 0.03 -0.04 2.97 2.78 1imlA21 CYS 3 HB3 0.05 -0.29 0.27 -0.04 2.97 2.96 1imlA21 PRO 4 HA -0.23 0.10 0.42 -0.51 4.44 4.23 1imlA21 PRO 4 HB2 -0.57 0.02 -0.08 -0.04 2.28 1.61 1imlA21 PRO 4 HB3 -0.48 0.00 0.08 -0.04 2.02 1.59 1imlA21 PRO 4 HG2 -4.65 -0.02 -0.08 -0.04 2.03 -2.76 1imlA21 PRO 4 HG3 -1.23 0.05 0.05 -0.04 2.03 0.86 1imlA21 PRO 4 HD2 -0.97 -0.10 0.16 -0.04 3.68 2.73 1imlA21 PRO 4 HD3 -0.92 0.58 0.43 -0.04 3.65 3.71 1imlA21 LYS 5 H 0.07 -0.19 -0.55 -0.55 8.42 7.20 1imlA21 LYS 5 HA 0.24 0.43 0.87 -0.75 4.32 5.10 1imlA21 LYS 5 HB2 0.47 -0.10 0.09 -0.04 1.87 2.29 1imlA21 LYS 5 HB3 0.21 -0.15 0.08 -0.04 1.79 1.89 1imlA21 LYS 5 HG2 0.19 0.19 0.12 -0.04 1.46 1.92 1imlA21 LYS 5 HG3 0.12 -0.03 -0.07 -0.04 1.46 1.43 1imlA21 LYS 5 HD2 0.05 0.04 -0.01 -0.04 1.69 1.72 1imlA21 LYS 5 HD3 0.10 -0.06 -0.19 -0.04 1.68 1.48 1imlA21 LYS 5 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.93 1imlA21 LYS 5 HE3 0.09 0.10 0.05 -0.04 2.99 3.19 1imlA21 CYS 6 H 0.16 -0.06 0.06 -0.55 8.50 8.11 1imlA21 CYS 6 HA 0.07 0.24 0.50 -0.75 4.58 4.64 1imlA21 CYS 6 HB2 0.06 0.07 0.02 -0.04 2.97 3.08 1imlA21 CYS 6 HB3 0.10 0.01 -0.00 -0.04 2.97 3.04 1imlA21 ASP 7 H 0.05 0.11 -0.05 -0.55 8.40 7.97 1imlA21 ASP 7 HA -0.01 0.12 0.33 -0.75 4.63 4.32 1imlA21 ASP 7 HB2 0.01 0.04 -0.19 -0.04 2.71 2.52 1imlA21 ASP 7 HB3 0.02 0.18 0.31 -0.04 2.70 3.16 1imlA21 LYS 8 H 0.11 -0.03 0.17 -0.55 8.42 8.11 1imlA21 LYS 8 HA 0.05 0.28 0.80 -0.75 4.32 4.70 1imlA21 LYS 8 HB2 0.13 -0.03 -0.10 -0.04 1.87 1.83 1imlA21 LYS 8 HB3 0.26 0.05 -0.03 -0.04 1.79 2.03 1imlA21 LYS 8 HG2 -0.04 0.01 0.03 -0.04 1.46 1.42 1imlA21 LYS 8 HG3 0.03 -0.09 0.17 -0.04 1.46 1.53 1imlA21 LYS 8 HD2 0.02 0.09 0.20 -0.04 1.69 1.95 1imlA21 LYS 8 HD3 0.01 0.06 -0.07 -0.04 1.68 1.65 1imlA21 LYS 8 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1imlA21 LYS 8 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.94 1imlA21 GLU 9 H 0.08 0.21 0.18 -0.55 8.60 8.53 1imlA21 GLU 9 HA -0.02 0.21 1.11 -0.75 4.29 4.84 1imlA21 GLU 9 HB2 0.01 0.06 -0.20 -0.04 2.09 1.91 1imlA21 GLU 9 HB3 -0.02 0.10 0.04 -0.04 1.99 2.07 1imlA21 GLU 9 HG2 0.02 -0.06 0.04 -0.04 2.34 2.30 1imlA21 GLU 9 HG3 0.04 -0.02 0.03 -0.04 2.34 2.35 1imlA21 VAL 10 H -0.08 0.63 0.13 -0.55 8.24 8.38 1imlA21 VAL 10 HA 0.24 0.06 0.11 -0.75 4.13 3.77 1imlA21 VAL 10 HB -0.20 0.04 -0.18 -0.04 2.12 1.75 1imlA21 VAL 10 HG13 -0.08 0.04 -0.32 -0.04 0.97 0.57 1imlA21 VAL 10 HG23 -0.75 -0.04 -0.47 -0.04 0.95 -0.35 1imlA21 TYR 11 H 0.22 0.12 0.13 -0.55 8.29 8.22 1imlA21 TYR 11 HA -0.08 0.13 0.71 -0.75 4.56 4.56 1imlA21 TYR 11 HB2 0.03 0.08 0.09 -0.04 3.06 3.22 1imlA21 TYR 11 HB3 0.05 -0.02 -0.01 -0.04 2.98 2.96 1imlA21 TYR 11 HD2 0.07 -0.02 -0.16 -0.04 7.15 7.00 1imlA21 TYR 11 HE2 0.10 0.01 0.03 -0.04 6.85 6.95 1imlA21 PHE 12 H -1.00 0.15 0.07 -0.55 8.34 7.00 1imlA21 PHE 12 HA -0.11 0.14 -0.07 -0.75 4.62 3.82 1imlA21 PHE 12 HB2 -0.35 -0.05 0.22 -0.04 3.15 2.93 1imlA21 PHE 12 HB3 -0.08 0.06 0.13 -0.04 3.06 3.13 1imlA21 PHE 12 HD2 -0.28 -0.01 0.04 -0.04 7.28 6.99 1imlA21 PHE 12 HE2 -0.10 0.01 0.01 -0.04 7.38 7.26 1imlA21 PHE 12 HZ -0.07 0.02 0.01 -0.04 7.32 7.23 1imlA21 ALA 13 H 0.35 0.11 0.10 -0.55 8.40 8.41 1imlA21 ALA 13 HA 0.16 0.09 -0.16 -0.75 4.34 3.67 1imlA21 ALA 13 HB3 0.19 0.01 0.12 -0.04 1.41 1.69 1imlA21 GLU 14 H 0.26 0.15 -0.79 -0.55 8.60 7.67 1imlA21 GLU 14 HA 0.11 0.12 0.67 -0.75 4.29 4.44 1imlA21 GLU 14 HB2 0.23 0.16 -0.02 -0.04 2.09 2.41 1imlA21 GLU 14 HB3 0.17 -0.13 0.21 -0.04 1.99 2.20 1imlA21 GLU 14 HG2 0.15 -0.07 -0.18 -0.04 2.34 2.19 1imlA21 GLU 14 HG3 0.11 -0.03 -0.02 -0.04 2.34 2.35 1imlA21 ARG 15 H 0.11 0.35 -0.05 -0.55 8.46 8.32 1imlA21 ARG 15 HA 0.06 0.30 0.65 -0.75 4.34 4.60 1imlA21 ARG 15 HB2 0.00 -0.13 -0.06 -0.04 1.90 1.67 1imlA21 ARG 15 HB3 -0.02 0.11 -0.05 -0.04 1.80 1.80 1imlA21 ARG 15 HG2 0.10 0.07 -0.03 -0.04 1.67 1.77 1imlA21 ARG 15 HG3 0.07 -0.10 -0.42 -0.04 1.67 1.18 1imlA21 ARG 15 HD2 0.04 -0.04 -0.13 -0.04 3.22 3.04 1imlA21 ARG 15 HD3 0.05 -0.07 -0.05 -0.04 3.22 3.11 1imlA21 VAL 16 H 0.12 0.30 0.25 -0.55 8.24 8.35 1imlA21 VAL 16 HA 0.08 0.10 0.37 -0.75 4.13 3.92 1imlA21 VAL 16 HB -0.01 0.06 0.10 -0.04 2.12 2.23 1imlA21 VAL 16 HG13 0.01 0.04 -0.24 -0.04 0.97 0.73 1imlA21 VAL 16 HG23 -0.09 -0.00 -0.26 -0.04 0.95 0.56 1imlA21 THR 17 H 0.12 0.24 0.15 -0.55 8.28 8.24 1imlA21 THR 17 HA 0.27 0.22 0.91 -0.75 4.39 5.02 1imlA21 THR 17 HB 0.10 0.02 0.06 -0.04 4.32 4.46 1imlA21 THR 17 HG23 0.07 -0.02 -0.12 -0.04 1.22 1.10 1imlA21 SER 18 H 0.31 0.55 0.08 -0.55 8.46 8.85 1imlA21 SER 18 HA 0.16 -0.02 0.39 -0.75 4.49 4.27 1imlA21 SER 18 HB2 0.33 0.30 0.02 -0.04 3.95 4.56 1imlA21 SER 18 HB3 0.59 0.00 -0.14 -0.04 3.93 4.34 1imlA21 LEU 19 H 0.09 0.19 0.14 -0.55 8.37 8.24 1imlA21 LEU 19 HA 0.04 0.05 0.30 -0.75 4.35 3.99 1imlA21 LEU 19 HB2 0.20 0.21 -0.25 -0.04 1.64 1.76 1imlA21 LEU 19 HB3 0.05 0.04 0.17 -0.04 1.64 1.86 1imlA21 LEU 19 HG 0.10 0.05 -0.03 -0.04 1.64 1.72 1imlA21 LEU 19 HD13 -0.00 0.02 0.06 -0.04 0.93 0.97 1imlA21 LEU 19 HD23 0.16 -0.02 -0.15 -0.04 0.89 0.84 1imlA21 GLY 20 H 0.07 0.01 -0.28 -0.55 8.43 7.69 1imlA21 GLY 20 HA2 0.02 -0.02 0.20 -0.51 4.01 3.70 1imlA21 GLY 20 HA3 -0.00 0.07 0.36 -0.51 4.01 3.93 1imlA21 LYS 21 H 0.01 0.34 -0.52 -0.55 8.42 7.69 1imlA21 LYS 21 HA -0.13 0.08 0.64 -0.75 4.32 4.15 1imlA21 LYS 21 HB2 -0.26 0.03 0.05 -0.04 1.87 1.65 1imlA21 LYS 21 HB3 -0.40 0.10 0.17 -0.04 1.79 1.62 1imlA21 LYS 21 HG2 -0.12 0.16 0.11 -0.04 1.46 1.56 1imlA21 LYS 21 HG3 -0.15 -0.01 -0.02 -0.04 1.46 1.25 1imlA21 LYS 21 HD2 -0.14 -0.02 0.05 -0.04 1.69 1.54 1imlA21 LYS 21 HD3 -0.24 0.08 0.11 -0.04 1.68 1.59 1imlA21 LYS 21 HE2 -0.14 -0.04 0.12 -0.04 2.99 2.89 1imlA21 LYS 21 HE3 -0.18 -0.12 0.20 -0.04 2.99 2.85 1imlA21 ASP 22 H -0.23 0.06 0.13 -0.55 8.40 7.81 1imlA21 ASP 22 HA 0.05 0.23 0.87 -0.75 4.63 5.02 1imlA21 ASP 22 HB2 -0.17 -0.05 -0.16 -0.04 2.71 2.29 1imlA21 ASP 22 HB3 -0.05 0.03 0.06 -0.04 2.70 2.70 1imlA21 TRP 23 H 0.23 0.60 0.36 -0.55 7.97 8.60 1imlA21 TRP 23 HA -0.24 0.04 0.81 -0.75 4.62 4.47 1imlA21 TRP 23 HB2 -0.09 0.03 -0.25 -0.04 3.23 2.87 1imlA21 TRP 23 HB3 -0.10 -0.08 -0.06 -0.04 3.23 2.95 1imlA21 TRP 23 HD1 -0.02 0.13 -0.40 -0.04 7.22 6.88 1imlA21 TRP 23 HE1 0.05 0.11 -0.04 -0.04 10.20 10.27 1imlA21 TRP 23 HE3 -0.05 -0.13 -0.08 -0.04 7.59 7.29 1imlA21 TRP 23 HZ2 0.04 -0.04 -0.21 -0.04 7.44 7.19 1imlA21 TRP 23 HZ3 -0.01 0.39 -0.33 -0.04 7.13 7.14 1imlA21 TRP 23 HH2 0.02 -0.14 -0.32 -0.04 7.19 6.71 1imlA21 HIS 24 H 0.01 0.03 0.12 -0.55 8.41 8.02 1imlA21 HIS 24 HA 0.08 0.39 0.65 -0.75 4.63 5.00 1imlA21 HIS 24 HB2 0.07 -0.09 0.13 -0.04 3.26 3.33 1imlA21 HIS 24 HB3 0.05 0.06 0.11 -0.04 3.20 3.38 1imlA21 HIS 24 HD2 0.05 0.08 -0.11 -0.04 6.97 6.95 1imlA21 HIS 24 HE1 0.01 -0.15 -0.15 -0.04 7.75 7.42 1imlA21 ARG 25 H 0.14 0.50 0.28 -0.55 8.46 8.83 1imlA21 ARG 25 HA 0.02 0.07 0.26 -0.75 4.34 3.93 1imlA21 ARG 25 HB2 0.06 0.09 -0.08 -0.04 1.90 1.93 1imlA21 ARG 25 HB3 0.06 -0.04 0.16 -0.04 1.80 1.93 1imlA21 ARG 25 HG2 0.01 -0.02 -0.16 -0.04 1.67 1.46 1imlA21 ARG 25 HG3 0.01 0.00 -0.02 -0.04 1.67 1.62 1imlA21 ARG 25 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 1imlA21 ARG 25 HD3 0.04 0.10 0.02 -0.04 3.22 3.34 1imlA21 PRO 26 HA 0.00 0.09 0.35 -0.51 4.44 4.38 1imlA21 PRO 26 HB2 0.02 0.02 -0.16 -0.04 2.28 2.12 1imlA21 PRO 26 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 1imlA21 PRO 26 HG2 0.02 0.01 0.03 -0.04 2.03 2.04 1imlA21 PRO 26 HG3 0.01 0.06 0.04 -0.04 2.03 2.11 1imlA21 PRO 26 HD2 0.12 -0.08 0.09 -0.04 3.68 3.77 1imlA21 PRO 26 HD3 0.05 0.14 0.16 -0.04 3.65 3.96 1imlA21 CYS 27 H 0.10 -0.03 -0.50 -0.55 8.50 7.52 1imlA21 CYS 27 HA 0.03 0.06 0.28 -0.75 4.58 4.21 1imlA21 CYS 27 HB2 0.19 -0.00 0.12 -0.04 2.97 3.24 1imlA21 CYS 27 HB3 0.14 0.01 -0.14 -0.04 2.97 2.94 1imlA21 LEU 28 H -0.06 0.46 -0.20 -0.55 8.37 8.02 1imlA21 LEU 28 HA -0.38 -0.03 0.28 -0.75 4.35 3.46 1imlA21 LEU 28 HB2 -0.31 0.05 0.00 -0.04 1.64 1.33 1imlA21 LEU 28 HB3 -0.30 0.09 0.10 -0.04 1.64 1.50 1imlA21 LEU 28 HG -0.96 -0.08 -0.15 -0.04 1.64 0.41 1imlA21 LEU 28 HD13 -1.50 -0.01 -0.19 -0.04 0.93 -0.81 1imlA21 LEU 28 HD23 -0.68 -0.01 -0.16 -0.04 0.89 -0.01 1imlA21 LYS 29 H -0.21 0.33 0.40 -0.55 8.42 8.39 1imlA21 LYS 29 HA -0.13 -0.02 0.80 -0.75 4.32 4.22 1imlA21 LYS 29 HB2 -0.10 0.06 -0.09 -0.04 1.87 1.71 1imlA21 LYS 29 HB3 -0.08 -0.08 -0.22 -0.04 1.79 1.37 1imlA21 LYS 29 HG2 -0.08 -0.02 -0.36 -0.04 1.46 0.96 1imlA21 LYS 29 HG3 -0.07 0.24 -0.50 -0.04 1.46 1.09 1imlA21 LYS 29 HD2 -0.03 0.06 -0.07 -0.04 1.69 1.61 1imlA21 LYS 29 HD3 -0.04 -0.05 -0.15 -0.04 1.68 1.40 1imlA21 LYS 29 HE2 -0.04 -0.11 -0.15 -0.04 2.99 2.65 1imlA21 LYS 29 HE3 -0.04 0.04 -0.05 -0.04 2.99 2.90 1imlA21 CYS 30 H -0.08 0.50 0.10 -0.55 8.50 8.47 1imlA21 CYS 30 HA -0.16 0.11 0.46 -0.75 4.58 4.23 1imlA21 CYS 30 HB2 0.00 0.22 0.15 -0.04 2.97 3.30 1imlA21 CYS 30 HB3 -0.01 -0.31 0.22 -0.04 2.97 2.83 1imlA21 GLU 31 H -0.83 0.40 0.34 -0.55 8.60 7.96 1imlA21 GLU 31 HA -0.17 0.15 0.09 -0.75 4.29 3.61 1imlA21 GLU 31 HB2 -1.71 0.04 0.16 -0.04 2.09 0.53 1imlA21 GLU 31 HB3 -0.18 0.01 0.22 -0.04 1.99 1.99 1imlA21 GLU 31 HG2 -0.36 0.15 0.05 -0.04 2.34 2.14 1imlA21 GLU 31 HG3 -0.18 0.00 0.05 -0.04 2.34 2.17 1imlA21 LYS 32 H 0.01 -0.18 -0.60 -0.55 8.42 7.11 1imlA21 LYS 32 HA 0.13 0.30 0.85 -0.75 4.32 4.85 1imlA21 LYS 32 HB2 0.45 -0.05 -0.17 -0.04 1.87 2.06 1imlA21 LYS 32 HB3 0.16 -0.13 0.04 -0.04 1.79 1.83 1imlA21 LYS 32 HG2 0.14 0.13 0.00 -0.04 1.46 1.69 1imlA21 LYS 32 HG3 0.12 -0.01 -0.03 -0.04 1.46 1.50 1imlA21 LYS 32 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 1imlA21 LYS 32 HD3 0.07 -0.04 -0.19 -0.04 1.68 1.48 1imlA21 LYS 32 HE2 0.04 0.01 0.08 -0.04 2.99 3.08 1imlA21 LYS 32 HE3 0.05 0.06 0.06 -0.04 2.99 3.12 1imlA21 CYS 33 H 0.06 -0.11 0.11 -0.55 8.50 8.02 1imlA21 CYS 33 HA 0.03 0.31 0.81 -0.75 4.58 4.98 1imlA21 CYS 33 HB2 0.02 0.08 0.10 -0.04 2.97 3.14 1imlA21 CYS 33 HB3 0.04 0.00 -0.06 -0.04 2.97 2.92 1imlA21 GLY 34 H -0.01 0.01 0.11 -0.55 8.43 8.00 1imlA21 GLY 34 HA2 -0.04 0.24 0.37 -0.51 4.01 4.07 1imlA21 GLY 34 HA3 -0.01 0.09 0.36 -0.51 4.01 3.93 1imlA21 LYS 35 H -0.01 -0.11 -0.09 -0.55 8.42 7.65 1imlA21 LYS 35 HA -0.01 0.20 0.86 -0.75 4.32 4.62 1imlA21 LYS 35 HB2 0.01 0.00 -0.05 -0.04 1.87 1.78 1imlA21 LYS 35 HB3 0.00 -0.03 0.00 -0.04 1.79 1.72 1imlA21 LYS 35 HG2 0.01 -0.03 0.02 -0.04 1.46 1.41 1imlA21 LYS 35 HG3 -0.00 0.04 0.06 -0.04 1.46 1.52 1imlA21 LYS 35 HD2 -0.00 -0.02 0.08 -0.04 1.69 1.71 1imlA21 LYS 35 HD3 -0.00 0.13 0.08 -0.04 1.68 1.84 1imlA21 LYS 35 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 1imlA21 LYS 35 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1imlA21 THR 36 H -0.02 0.14 0.10 -0.55 8.28 7.95 1imlA21 THR 36 HA -0.06 0.08 0.40 -0.75 4.39 4.05 1imlA21 THR 36 HB -0.03 -0.06 0.07 -0.04 4.32 4.26 1imlA21 THR 36 HG23 -0.04 0.07 0.03 -0.04 1.22 1.24 1imlA21 LEU 37 H -0.11 0.55 0.32 -0.55 8.37 8.58 1imlA21 LEU 37 HA -0.04 0.05 0.69 -0.75 4.35 4.30 1imlA21 LEU 37 HB2 -0.30 0.23 -0.14 -0.04 1.64 1.40 1imlA21 LEU 37 HB3 -0.13 -0.18 -0.03 -0.04 1.64 1.27 1imlA21 LEU 37 HG -0.12 -0.02 -0.09 -0.04 1.64 1.38 1imlA21 LEU 37 HD13 -0.18 -0.00 -0.56 -0.04 0.93 0.14 1imlA21 LEU 37 HD23 0.01 -0.03 -0.25 -0.04 0.89 0.57 1imlA21 THR 38 H -0.01 -0.05 0.10 -0.55 8.28 7.77 1imlA21 THR 38 HA -0.02 0.31 0.66 -0.75 4.39 4.58 1imlA21 THR 38 HB 0.02 -0.15 0.14 -0.04 4.32 4.29 1imlA21 THR 38 HG23 0.01 0.05 0.09 -0.04 1.22 1.32 1imlA21 SER 39 H 0.01 0.19 0.15 -0.55 8.46 8.26 1imlA21 SER 39 HA 0.01 0.14 0.34 -0.75 4.49 4.22 1imlA21 SER 39 HB2 0.03 0.03 0.04 -0.04 3.95 4.01 1imlA21 SER 39 HB3 0.03 0.06 0.15 -0.04 3.93 4.12 1imlA21 GLY 40 H 0.05 -0.13 -0.45 -0.55 8.43 7.36 1imlA21 GLY 40 HA2 0.15 0.07 0.21 -0.51 4.01 3.93 1imlA21 GLY 40 HA3 0.03 0.13 0.51 -0.51 4.01 4.17 1imlA21 GLY 41 H 0.11 0.05 0.04 -0.55 8.43 8.08 1imlA21 GLY 41 HA2 0.00 0.29 0.86 -0.51 4.01 4.66 1imlA21 GLY 41 HA3 0.03 -0.01 0.41 -0.51 4.01 3.93 1imlA21 HIS 42 H 0.16 -0.06 -0.03 -0.55 8.41 7.94 1imlA21 HIS 42 HA -0.05 0.00 0.70 -0.75 4.63 4.53 1imlA21 HIS 42 HB2 -0.13 0.04 0.11 -0.04 3.26 3.25 1imlA21 HIS 42 HB3 -0.11 -0.11 -0.10 -0.04 3.20 2.84 1imlA21 HIS 42 HD2 -0.34 -0.04 -0.27 -0.04 6.97 6.27 1imlA21 HIS 42 HE1 -0.16 0.20 -0.11 -0.04 7.75 7.63 1imlA21 ALA 43 H -0.02 0.46 0.31 -0.55 8.40 8.60 1imlA21 ALA 43 HA -0.43 0.04 0.26 -0.75 4.34 3.45 1imlA21 ALA 43 HB3 -0.50 0.02 -0.07 -0.04 1.41 0.82 1imlA21 GLU 44 H -0.13 0.19 0.10 -0.55 8.60 8.21 1imlA21 GLU 44 HA 0.13 0.28 0.71 -0.75 4.29 4.66 1imlA21 GLU 44 HB2 0.35 0.02 -0.42 -0.04 2.09 2.01 1imlA21 GLU 44 HB3 0.11 -0.04 -0.31 -0.04 1.99 1.71 1imlA21 GLU 44 HG2 0.47 0.06 -0.17 -0.04 2.34 2.66 1imlA21 GLU 44 HG3 0.09 -0.04 0.06 -0.04 2.34 2.41 1imlA21 HIS 45 H 0.23 0.65 0.07 -0.55 8.41 8.82 1imlA21 HIS 45 HA -0.07 0.12 0.93 -0.75 4.63 4.85 1imlA21 HIS 45 HB2 -0.59 0.01 -0.13 -0.04 3.26 2.51 1imlA21 HIS 45 HB3 -0.29 0.07 0.13 -0.04 3.20 3.07 1imlA21 HIS 45 HD2 -0.29 0.01 -0.01 -0.04 6.97 6.64 1imlA21 HIS 45 HE1 0.26 0.01 -0.03 -0.04 7.75 7.95 1imlA21 GLU 46 H -0.18 0.18 0.13 -0.55 8.60 8.19 1imlA21 GLU 46 HA -0.05 0.04 0.26 -0.75 4.29 3.78 1imlA21 GLU 46 HB2 -0.07 -0.07 -0.44 -0.04 2.09 1.47 1imlA21 GLU 46 HB3 0.09 0.14 0.21 -0.04 1.99 2.39 1imlA21 GLU 46 HG2 0.01 0.00 0.01 -0.04 2.34 2.33 1imlA21 GLU 46 HG3 0.02 0.05 0.09 -0.04 2.34 2.46 1imlA21 GLY 47 H 0.14 0.02 -0.33 -0.55 8.43 7.71 1imlA21 GLY 47 HA2 0.47 -0.10 0.04 -0.51 4.01 3.91 1imlA21 GLY 47 HA3 0.14 0.27 0.48 -0.51 4.01 4.39 1imlA21 LYS 48 H 0.25 0.18 -0.67 -0.55 8.42 7.62 1imlA21 LYS 48 HA 0.12 0.22 0.89 -0.75 4.32 4.80 1imlA21 LYS 48 HB2 0.40 0.01 0.22 -0.04 1.87 2.46 1imlA21 LYS 48 HB3 0.10 -0.01 0.11 -0.04 1.79 1.95 1imlA21 LYS 48 HG2 0.14 -0.05 -0.00 -0.04 1.46 1.51 1imlA21 LYS 48 HG3 0.16 0.10 -0.35 -0.04 1.46 1.33 1imlA21 LYS 48 HD2 0.17 0.20 0.06 -0.04 1.69 2.08 1imlA21 LYS 48 HD3 0.31 0.11 0.10 -0.04 1.68 2.16 1imlA21 LYS 48 HE2 0.14 0.01 0.02 -0.04 2.99 3.11 1imlA21 LYS 48 HE3 0.19 -0.07 0.01 -0.04 2.99 3.09 1imlA21 PRO 49 HA 0.04 0.11 0.52 -0.51 4.44 4.59 1imlA21 PRO 49 HB2 -0.31 -0.04 -0.27 -0.04 2.28 1.62 1imlA21 PRO 49 HB3 -0.50 -0.03 -0.12 -0.04 2.02 1.33 1imlA21 PRO 49 HG2 -0.30 0.02 0.14 -0.04 2.03 1.84 1imlA21 PRO 49 HG3 -0.77 -0.01 -0.06 -0.04 2.03 1.15 1imlA21 PRO 49 HD2 -0.07 0.15 0.26 -0.04 3.68 3.97 1imlA21 PRO 49 HD3 0.01 0.27 -0.12 -0.04 3.65 3.76 1imlA21 TYR 50 H 0.16 0.58 0.34 -0.55 8.29 8.83 1imlA21 TYR 50 HA 0.02 -0.06 0.77 -0.75 4.56 4.53 1imlA21 TYR 50 HB2 0.08 0.11 -0.24 -0.04 3.06 2.97 1imlA21 TYR 50 HB3 0.10 -0.13 -0.10 -0.04 2.98 2.81 1imlA21 TYR 50 HD2 0.08 -0.05 -0.17 -0.04 7.15 6.97 1imlA21 TYR 50 HE2 0.15 0.16 -0.11 -0.04 6.85 7.01 1imlA21 CYS 51 H 0.18 0.05 0.10 -0.55 8.50 8.28 1imlA21 CYS 51 HA 0.09 0.08 0.28 -0.75 4.58 4.28 1imlA21 CYS 51 HB2 0.13 -0.20 -0.00 -0.04 2.97 2.85 1imlA21 CYS 51 HB3 0.11 0.20 -0.20 -0.04 2.97 3.03 1imlA21 ASN 52 H 0.05 0.44 0.43 -0.55 8.53 8.89 1imlA21 ASN 52 HA -0.05 0.05 0.22 -0.75 4.76 4.22 1imlA21 ASN 52 HB2 -0.04 0.13 -0.05 -0.04 2.88 2.88 1imlA21 ASN 52 HB3 0.07 -0.01 0.23 -0.04 2.79 3.04 1imlA21 ASN 52 HD21 -0.11 0.20 -0.08 -0.04 7.03 7.00 1imlA21 ASN 52 HD22 -0.04 -0.05 -0.00 -0.04 7.74 7.61 1imlA21 HIS 53 H 0.14 0.20 -0.06 -0.55 8.41 8.15 1imlA21 HIS 53 HA 0.08 -0.09 0.51 -0.75 4.63 4.38 1imlA21 HIS 53 HB2 0.04 0.00 -0.18 -0.04 3.26 3.09 1imlA21 HIS 53 HB3 0.04 0.04 -0.08 -0.04 3.20 3.15 1imlA21 HIS 53 HD2 0.03 -0.00 0.07 -0.04 6.97 7.01 1imlA21 HIS 53 HE1 0.05 -0.00 -0.00 -0.04 7.75 7.75 1imlA21 PRO 54 HA 0.29 0.14 0.37 -0.51 4.44 4.73 1imlA21 PRO 54 HB2 0.07 0.07 -0.11 -0.04 2.28 2.27 1imlA21 PRO 54 HB3 0.12 0.09 0.06 -0.04 2.02 2.25 1imlA21 PRO 54 HG2 0.06 0.06 0.00 -0.04 2.03 2.10 1imlA21 PRO 54 HG3 0.06 0.08 0.05 -0.04 2.03 2.18 1imlA21 PRO 54 HD2 0.08 0.02 0.13 -0.04 3.68 3.87 1imlA21 PRO 54 HD3 0.08 0.18 0.38 -0.04 3.65 4.25 1imlA21 CYS 55 H 0.10 0.17 -0.16 -0.55 8.50 8.06 1imlA21 CYS 55 HA 0.05 0.13 0.21 -0.75 4.58 4.22 1imlA21 CYS 55 HB2 0.17 -0.04 0.03 -0.04 2.97 3.09 1imlA21 CYS 55 HB3 0.16 0.06 -0.05 -0.04 2.97 3.10 1imlA21 TYR 56 H 0.12 0.30 -0.24 -0.55 8.29 7.92 1imlA21 TYR 56 HA -0.08 0.03 0.53 -0.75 4.56 4.29 1imlA21 TYR 56 HB2 -0.07 0.05 -0.09 -0.04 3.06 2.91 1imlA21 TYR 56 HB3 -0.18 0.16 0.08 -0.04 2.98 3.00 1imlA21 TYR 56 HD2 -0.22 0.02 -0.05 -0.04 7.15 6.86 1imlA21 TYR 56 HE2 -0.38 -0.02 -0.09 -0.04 6.85 6.32 1imlA21 SER 57 H -0.22 0.12 -0.14 -0.55 8.46 7.67 1imlA21 SER 57 HA -0.33 0.17 0.12 -0.75 4.49 3.71 1imlA21 SER 57 HB2 -0.56 -0.08 0.17 -0.04 3.95 3.44 1imlA21 SER 57 HB3 -0.00 0.01 0.07 -0.04 3.93 3.97 1imlA21 ALA 58 H -0.07 0.18 -0.54 -0.55 8.40 7.42 1imlA21 ALA 58 HA -0.05 0.07 0.48 -0.75 4.34 4.09 1imlA21 ALA 58 HB3 -0.01 -0.05 -0.02 -0.04 1.41 1.28 1imlA21 MET 59 H -0.09 0.67 0.04 -0.55 8.47 8.53 1imlA21 MET 59 HA -0.18 0.03 0.54 -0.75 4.52 4.15 1imlA21 MET 59 HB2 -0.09 0.05 0.17 -0.04 2.15 2.23 1imlA21 MET 59 HB3 -0.23 -0.04 0.04 -0.04 2.03 1.75 1imlA21 MET 59 HG2 -0.21 -0.03 -0.02 -0.04 2.63 2.32 1imlA21 MET 59 HG3 -0.35 0.01 0.03 -0.04 2.56 2.21 1imlA21 MET 59 HE3 -0.07 -0.00 0.03 -0.04 2.10 2.01 1imlA21 PHE 60 H -0.18 0.59 0.02 -0.55 8.34 8.22 1imlA21 PHE 60 HA -0.28 0.10 0.77 -0.75 4.62 4.46 1imlA21 PHE 60 HB2 -0.82 0.06 0.14 -0.04 3.15 2.49 1imlA21 PHE 60 HB3 -0.49 -0.06 -0.02 -0.04 3.06 2.45 1imlA21 PHE 60 HD2 -0.38 -0.01 -0.05 -0.04 7.28 6.80 1imlA21 PHE 60 HE2 -0.76 -0.01 -0.05 -0.04 7.38 6.52 1imlA21 PHE 60 HZ -0.19 0.02 -0.03 -0.04 7.32 7.08 1imlA21 GLY 61 H -0.19 0.34 0.03 -0.55 8.43 8.06 1imlA21 GLY 61 HA2 -0.11 0.10 0.70 -0.51 4.01 4.20 1imlA21 GLY 61 HA3 -0.11 0.07 0.25 -0.51 4.01 3.72 1imlA21 PRO 62 HA -0.11 0.01 0.46 -0.51 4.44 4.30 1imlA21 PRO 62 HB2 -0.12 -0.00 -0.16 -0.04 2.28 1.95 1imlA21 PRO 62 HB3 -0.12 -0.00 0.08 -0.04 2.02 1.94 1imlA21 PRO 62 HG2 -0.05 0.04 0.01 -0.04 2.03 1.99 1imlA21 PRO 62 HG3 -0.03 0.02 0.04 -0.04 2.03 2.02 1imlA21 PRO 62 HD2 -0.06 0.13 0.20 -0.04 3.68 3.90 1imlA21 PRO 62 HD3 -0.06 0.14 0.13 -0.04 3.65 3.82 1imlA21 LYS 63 H -0.18 0.02 0.22 -0.55 8.42 7.92 1imlA21 LYS 63 HA -0.09 0.22 0.85 -0.75 4.32 4.55 1imlA21 LYS 63 HB2 -0.09 -0.01 -0.08 -0.04 1.87 1.65 1imlA21 LYS 63 HB3 -0.09 0.06 0.05 -0.04 1.79 1.76 1imlA21 LYS 63 HG2 -0.11 0.02 0.06 -0.04 1.46 1.40 1imlA21 LYS 63 HG3 -0.20 -0.18 0.25 -0.04 1.46 1.30 1imlA21 LYS 63 HD2 -0.18 0.27 0.00 -0.04 1.69 1.74 1imlA21 LYS 63 HD3 -0.10 -0.03 -0.28 -0.04 1.68 1.23 1imlA21 LYS 63 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.87 1imlA21 LYS 63 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.84 1imlA21 GLY 64 H -0.29 0.11 0.22 -0.55 8.43 7.92 1imlA21 GLY 64 HA2 -0.16 0.02 0.14 -0.51 4.01 3.50 1imlA21 GLY 64 HA3 -0.09 0.15 0.63 -0.51 4.01 4.18 1imlA21 PHE 65 H 0.05 0.09 0.01 -0.55 8.34 7.94 1imlA21 PHE 65 HA 0.00 0.24 0.90 -0.75 4.62 5.00 1imlA21 PHE 65 HB2 0.00 -0.05 0.09 -0.04 3.15 3.15 1imlA21 PHE 65 HB3 0.00 -0.07 0.09 -0.04 3.06 3.04 1imlA21 PHE 65 HD2 0.01 -0.01 -0.00 -0.04 7.28 7.23 1imlA21 PHE 65 HE2 0.01 0.01 -0.01 -0.04 7.38 7.36 1imlA21 PHE 65 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 1imlA21 GLY 66 H 0.20 0.10 0.14 -0.55 8.43 8.33 1imlA21 GLY 66 HA2 0.07 0.02 0.25 -0.51 4.01 3.83 1imlA21 GLY 66 HA3 0.06 0.12 0.39 -0.51 4.01 4.07 1imlA21 ARG 67 H 0.08 -0.06 -0.18 -0.55 8.46 7.75 1imlA21 ARG 67 HA 0.04 0.23 0.36 -0.75 4.34 4.22 1imlA21 ARG 67 HB2 0.06 0.05 -0.06 -0.04 1.90 1.91 1imlA21 ARG 67 HB3 -0.01 -0.17 0.14 -0.04 1.80 1.71 1imlA21 ARG 67 HG2 -0.01 -0.02 -0.16 -0.04 1.67 1.43 1imlA21 ARG 67 HG3 0.01 0.07 -0.14 -0.04 1.67 1.57 1imlA21 ARG 67 HD2 0.02 0.03 -0.07 -0.04 3.22 3.16 1imlA21 ARG 67 HD3 0.04 0.01 -0.05 -0.04 3.22 3.18 1imlA21 GLY 68 H -0.01 0.07 0.07 -0.55 8.43 8.00 1imlA21 GLY 68 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.80 1imlA21 GLY 68 HA3 0.00 0.20 0.73 -0.51 4.01 4.44 1imlA21 GLY 69 H -0.00 0.45 0.09 -0.55 8.43 8.41 1imlA21 GLY 69 HA2 -0.03 0.10 0.49 -0.51 4.01 4.07 1imlA21 GLY 69 HA3 -0.03 -0.01 0.29 -0.51 4.01 3.76 1imlA21 ALA 70 H -0.04 0.04 0.19 -0.55 8.40 8.04 1imlA21 ALA 70 HA -0.01 0.23 0.81 -0.75 4.34 4.62 1imlA21 ALA 70 HB3 -0.01 0.02 0.12 -0.04 1.41 1.49 1imlA21 GLU 71 H -0.06 -0.17 0.09 -0.55 8.60 7.91 1imlA21 GLU 71 HA -0.09 0.01 0.17 -0.75 4.29 3.63 1imlA21 GLU 71 HB2 0.01 0.03 -0.53 -0.04 2.09 1.55 1imlA21 GLU 71 HB3 0.04 0.16 0.23 -0.04 1.99 2.37 1imlA21 GLU 71 HG2 0.14 -0.19 0.09 -0.04 2.34 2.34 1imlA21 GLU 71 HG3 0.07 0.02 -0.01 -0.04 2.34 2.38 1imlA21 SER 72 H 0.12 0.07 0.10 -0.55 8.46 8.21 1imlA21 SER 72 HA 0.11 -0.05 0.34 -0.75 4.49 4.13 1imlA21 SER 72 HB2 0.04 0.03 -0.10 -0.04 3.95 3.89 1imlA21 SER 72 HB3 0.04 0.24 0.20 -0.04 3.93 4.37 1imlA21 HIS 73 H 0.25 0.15 -0.16 -0.55 8.41 8.10 1imlA21 HIS 73 HA 0.05 0.01 0.53 -0.75 4.63 4.46 1imlA21 HIS 73 HB2 0.04 -0.09 0.04 -0.04 3.26 3.20 1imlA21 HIS 73 HB3 0.03 0.19 -0.07 -0.04 3.20 3.31 1imlA21 HIS 73 HD2 0.01 0.04 -0.04 -0.04 6.97 6.93 1imlA21 HIS 73 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 1imlA21 THR 74 H 0.10 0.10 0.09 -0.55 8.28 8.02 1imlA21 THR 74 HA -0.07 0.25 0.84 -0.75 4.39 4.66 1imlA21 THR 74 HB 0.00 0.07 0.12 -0.04 4.32 4.48 1imlA21 THR 74 HG23 0.01 0.01 -0.02 -0.04 1.22 1.19 1imlA21 PHE 75 H 0.18 -0.21 0.05 -0.55 8.34 7.80 1imlA21 PHE 75 HA -0.00 0.28 0.89 -0.75 4.62 5.03 1imlA21 PHE 75 HB2 0.00 -0.00 -0.02 -0.04 3.15 3.09 1imlA21 PHE 75 HB3 0.01 -0.07 0.02 -0.04 3.06 2.98 1imlA21 PHE 75 HD2 0.01 0.01 -0.30 -0.04 7.28 6.96 1imlA21 PHE 75 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 1imlA21 PHE 75 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1imlA21 LYS 76 H 0.25 -0.09 0.02 -0.55 8.42 8.05 1imlA21 LYS 76 HA 0.26 0.15 0.18 -0.75 4.32 4.16 1imlA21 LYS 76 HB2 0.14 -0.06 0.14 -0.04 1.87 2.05 1imlA21 LYS 76 HB3 0.12 0.07 0.07 -0.04 1.79 2.01 1imlA21 LYS 76 HG2 0.10 0.03 0.01 -0.04 1.46 1.56 1imlA21 LYS 76 HG3 0.06 -0.01 0.04 -0.04 1.46 1.51 1imlA21 LYS 76 HD2 0.05 0.02 0.03 -0.04 1.69 1.74 1imlA21 LYS 76 HD3 0.03 0.01 0.02 -0.04 1.68 1.69 1imlA21 LYS 76 HE2 0.04 0.01 0.04 -0.04 2.99 3.03 1imlA21 LYS 76 HE3 0.02 0.01 0.02 -0.04 2.99 3.00