============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 2 0.900 13.868 -5.866 -9.453 -99.200 -91.000 PHE 5 1.000 8.599 3.974 -8.072 -99.200 -91.000 HIS 15 0.900 3.020 6.956 9.868 -99.200 -91.000 PHE 20 1.000 7.395 -3.829 -2.162 -99.200 -91.000 HIS 22 0.900 1.996 -9.305 -8.068 -99.200 -91.000 TYR 53 0.840 3.110 6.212 -10.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qxfA14 MET 1 HA -0.00 -0.04 0.16 -0.75 4.52 3.88 1qxfA14 MET 1 HB3 0.01 -0.01 -0.10 -0.04 2.03 1.89 1qxfA14 MET 1 HG3 -0.02 -0.01 0.01 -0.04 2.56 2.50 1qxfA14 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1qxfA14 MET 1 HB2 -0.05 -0.02 0.05 -0.04 2.15 2.09 1qxfA14 MET 1 HG2 -0.01 -0.00 0.03 -0.04 2.63 2.61 1qxfA14 HIS 2 H 0.05 0.13 0.09 -0.55 8.41 8.13 1qxfA14 HIS 2 HA -0.06 -0.00 0.57 -0.75 4.63 4.38 1qxfA14 HIS 2 HB3 -0.02 0.01 0.05 -0.04 3.20 3.20 1qxfA14 HIS 2 HD2 -0.04 -0.00 -0.17 -0.04 6.97 6.71 1qxfA14 HIS 2 HE1 -0.01 -0.04 0.00 -0.04 7.75 7.66 1qxfA14 HIS 2 HB2 0.00 -0.00 0.15 -0.04 3.26 3.37 1qxfA14 SER 3 H -0.09 0.03 0.17 -0.55 8.46 8.03 1qxfA14 SER 3 HA -0.05 0.05 0.28 -0.75 4.49 4.02 1qxfA14 SER 3 HB3 -0.14 0.03 0.13 -0.04 3.93 3.91 1qxfA14 SER 3 HB2 -0.02 -0.08 0.08 -0.04 3.95 3.89 1qxfA14 ARG 4 H -0.04 0.03 0.14 -0.55 8.46 8.03 1qxfA14 ARG 4 HA -0.25 0.24 0.69 -0.75 4.34 4.27 1qxfA14 ARG 4 HB3 -0.26 0.02 -0.04 -0.04 1.80 1.48 1qxfA14 ARG 4 HG3 -0.25 0.10 0.03 -0.04 1.67 1.51 1qxfA14 ARG 4 HD3 0.06 -0.01 0.02 -0.04 3.22 3.25 1qxfA14 ARG 4 HB2 -0.12 -0.02 0.11 -0.04 1.90 1.83 1qxfA14 ARG 4 HG2 -0.59 -0.03 0.11 -0.04 1.67 1.12 1qxfA14 ARG 4 HD2 -0.06 -0.02 0.01 -0.04 3.22 3.10 1qxfA14 PHE 5 H -1.11 0.19 0.15 -0.55 8.34 7.02 1qxfA14 PHE 5 HA 0.08 0.20 0.90 -0.75 4.62 5.05 1qxfA14 PHE 5 HB3 0.09 0.20 -0.12 -0.04 3.06 3.19 1qxfA14 PHE 5 HD2 0.08 -0.18 -0.04 -0.04 7.28 7.10 1qxfA14 PHE 5 HE2 0.19 -0.03 -0.01 -0.04 7.38 7.49 1qxfA14 PHE 5 HZ 0.11 -0.01 -0.00 -0.04 7.32 7.38 1qxfA14 PHE 5 HB2 0.03 -0.13 -0.15 -0.04 3.15 2.86 1qxfA14 VAL 6 H 0.06 0.45 0.17 -0.55 8.24 8.37 1qxfA14 VAL 6 HA -0.05 0.10 0.84 -0.75 4.13 4.27 1qxfA14 VAL 6 HB -0.21 0.06 -0.08 -0.04 2.12 1.85 1qxfA14 VAL 6 HG13 -0.04 0.08 -0.18 -0.04 0.97 0.79 1qxfA14 VAL 6 HG23 -0.06 -0.01 -0.27 -0.04 0.95 0.57 1qxfA14 LYS 7 H 0.01 0.61 0.30 -0.55 8.42 8.79 1qxfA14 LYS 7 HA -0.02 0.09 1.04 -0.75 4.32 4.67 1qxfA14 LYS 7 HB3 0.02 0.11 0.12 -0.04 1.79 2.00 1qxfA14 LYS 7 HG3 -0.01 0.19 -0.07 -0.04 1.46 1.52 1qxfA14 LYS 7 HD3 -0.01 0.00 -0.09 -0.04 1.68 1.54 1qxfA14 LYS 7 HE3 -0.02 -0.05 -0.08 -0.04 2.99 2.80 1qxfA14 LYS 7 HB2 -0.00 -0.07 0.03 -0.04 1.87 1.78 1qxfA14 LYS 7 HG2 -0.00 -0.11 -0.22 -0.04 1.46 1.08 1qxfA14 LYS 7 HD2 0.00 -0.00 -0.08 -0.04 1.69 1.57 1qxfA14 LYS 7 HE2 -0.02 0.03 -0.16 -0.04 2.99 2.79 1qxfA14 VAL 8 H -0.02 0.77 0.53 -0.55 8.24 8.97 1qxfA14 VAL 8 HA -0.01 0.13 0.99 -0.75 4.13 4.49 1qxfA14 VAL 8 HB -0.01 -0.01 -0.15 -0.04 2.12 1.91 1qxfA14 VAL 8 HG13 -0.02 0.02 -0.24 -0.04 0.97 0.69 1qxfA14 VAL 8 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.77 1qxfA14 LYS 9 H -0.01 0.45 0.11 -0.55 8.42 8.42 1qxfA14 LYS 9 HA 0.00 0.11 1.05 -0.75 4.32 4.74 1qxfA14 LYS 9 HB3 -0.01 0.09 -0.02 -0.04 1.79 1.81 1qxfA14 LYS 9 HG3 -0.00 0.14 -0.46 -0.04 1.46 1.10 1qxfA14 LYS 9 HD3 -0.04 -0.07 -0.18 -0.04 1.68 1.35 1qxfA14 LYS 9 HE3 -0.02 0.17 -0.04 -0.04 2.99 3.05 1qxfA14 LYS 9 HB2 -0.02 -0.04 -0.16 -0.04 1.87 1.61 1qxfA14 LYS 9 HG2 -0.01 -0.04 -0.36 -0.04 1.46 1.01 1qxfA14 LYS 9 HD2 -0.05 0.02 -0.46 -0.04 1.69 1.16 1qxfA14 LYS 9 HE2 -0.01 -0.04 -0.13 -0.04 2.99 2.77 1qxfA14 CYS 10 H 0.03 0.75 0.24 -0.55 8.50 8.97 1qxfA14 CYS 10 HA 0.01 0.16 0.55 -0.75 4.58 4.55 1qxfA14 CYS 10 HB3 0.04 -0.26 0.16 -0.04 2.97 2.87 1qxfA14 CYS 10 HB2 0.03 0.10 0.13 -0.04 2.97 3.19 1qxfA14 PRO 11 HA 0.01 0.19 0.55 -0.51 4.44 4.68 1qxfA14 PRO 11 HB3 0.00 0.05 0.16 -0.04 2.02 2.19 1qxfA14 PRO 11 HG3 0.00 0.09 0.24 -0.04 2.03 2.32 1qxfA14 PRO 11 HD3 0.00 0.23 0.44 -0.04 3.65 4.28 1qxfA14 PRO 11 HB2 0.00 0.07 0.04 -0.04 2.28 2.35 1qxfA14 PRO 11 HG2 0.00 0.06 0.19 -0.04 2.03 2.24 1qxfA14 PRO 11 HD2 0.00 0.00 0.33 -0.04 3.68 3.98 1qxfA14 ASP 12 H 0.01 0.07 0.05 -0.55 8.40 7.98 1qxfA14 ASP 12 HA 0.01 0.23 0.61 -0.75 4.63 4.72 1qxfA14 ASP 12 HB3 0.00 -0.04 -0.04 -0.04 2.70 2.58 1qxfA14 ASP 12 HB2 0.00 -0.00 0.14 -0.04 2.71 2.81 1qxfA14 CYS 13 H 0.02 -0.08 -0.10 -0.55 8.50 7.78 1qxfA14 CYS 13 HA 0.02 0.19 0.53 -0.75 4.58 4.57 1qxfA14 CYS 13 HB3 0.06 -0.07 0.03 -0.04 2.97 2.94 1qxfA14 CYS 13 HB2 0.02 -0.08 0.13 -0.04 2.97 3.00 1qxfA14 GLU 14 H 0.03 0.10 -0.51 -0.55 8.60 7.67 1qxfA14 GLU 14 HA 0.01 0.19 0.30 -0.75 4.29 4.04 1qxfA14 GLU 14 HB3 0.01 -0.07 0.14 -0.04 1.99 2.03 1qxfA14 GLU 14 HG3 0.01 0.08 -0.42 -0.04 2.34 1.97 1qxfA14 GLU 14 HB2 0.03 0.22 -0.08 -0.04 2.09 2.23 1qxfA14 GLU 14 HG2 0.01 0.13 -0.08 -0.04 2.34 2.35 1qxfA14 HIS 15 H 0.11 -0.19 -0.57 -0.55 8.41 7.21 1qxfA14 HIS 15 HA -0.01 0.23 0.80 -0.75 4.63 4.90 1qxfA14 HIS 15 HB3 -0.01 -0.14 -0.05 -0.04 3.20 2.95 1qxfA14 HIS 15 HD2 -0.01 0.04 0.01 -0.04 6.97 6.97 1qxfA14 HIS 15 HE1 -0.01 0.01 0.06 -0.04 7.75 7.76 1qxfA14 HIS 15 HB2 -0.01 0.11 -0.06 -0.04 3.26 3.26 1qxfA14 GLU 16 H -0.53 0.17 0.18 -0.55 8.60 7.87 1qxfA14 GLU 16 HA -0.03 0.12 0.92 -0.75 4.29 4.55 1qxfA14 GLU 16 HB3 -0.06 0.05 0.01 -0.04 1.99 1.95 1qxfA14 GLU 16 HG3 -0.13 -0.02 -0.08 -0.04 2.34 2.08 1qxfA14 GLU 16 HB2 -0.16 -0.03 0.11 -0.04 2.09 1.97 1qxfA14 GLU 16 HG2 -0.06 0.04 -0.09 -0.04 2.34 2.19 1qxfA14 GLN 17 H 0.00 1.32 0.56 -0.55 8.47 9.80 1qxfA14 GLN 17 HA 0.03 0.16 0.81 -0.75 4.36 4.61 1qxfA14 GLN 17 HB3 -0.02 -0.01 -0.14 -0.04 2.02 1.82 1qxfA14 GLN 17 HG3 0.04 -0.11 -0.14 -0.04 2.39 2.14 1qxfA14 GLN 17 HE21 -0.04 0.05 0.03 -0.04 6.97 6.97 1qxfA14 GLN 17 HE22 -0.02 0.01 0.09 -0.04 7.69 7.73 1qxfA14 GLN 17 HB2 0.02 -0.06 -0.17 -0.04 2.15 1.91 1qxfA14 GLN 17 HG2 0.07 0.18 0.11 -0.04 2.40 2.72 1qxfA14 VAL 18 H -0.05 0.23 0.14 -0.55 8.24 8.02 1qxfA14 VAL 18 HA -0.06 0.16 1.19 -0.75 4.13 4.66 1qxfA14 VAL 18 HB -0.07 0.01 0.14 -0.04 2.12 2.16 1qxfA14 VAL 18 HG13 -0.05 0.03 -0.14 -0.04 0.97 0.77 1qxfA14 VAL 18 HG23 -0.03 -0.00 -0.15 -0.04 0.95 0.73 1qxfA14 ILE 19 H -0.10 0.44 0.27 -0.55 8.25 8.31 1qxfA14 ILE 19 HA -0.44 0.19 0.92 -0.75 4.18 4.10 1qxfA14 ILE 19 HB -0.10 0.00 0.07 -0.04 1.89 1.82 1qxfA14 ILE 19 HG13 -0.06 0.07 -0.17 -0.04 1.21 1.01 1qxfA14 ILE 19 HG23 -0.09 -0.02 -0.26 -0.04 0.93 0.52 1qxfA14 ILE 19 HD13 -0.02 0.02 -0.17 -0.04 0.88 0.67 1qxfA14 ILE 19 HG12 -0.05 -0.08 -0.15 -0.04 1.49 1.17 1qxfA14 PHE 20 H -0.23 0.11 0.12 -0.55 8.34 7.78 1qxfA14 PHE 20 HA 0.02 0.24 0.68 -0.75 4.62 4.80 1qxfA14 PHE 20 HB3 0.03 0.06 -0.02 -0.04 3.06 3.09 1qxfA14 PHE 20 HD2 0.03 0.07 -0.05 -0.04 7.28 7.29 1qxfA14 PHE 20 HE2 0.03 0.03 -0.07 -0.04 7.38 7.32 1qxfA14 PHE 20 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 1qxfA14 PHE 20 HB2 0.03 -0.06 -0.08 -0.04 3.15 3.00 1qxfA14 ASP 21 H 0.14 0.29 0.05 -0.55 8.40 8.34 1qxfA14 ASP 21 HA 0.05 0.15 0.52 -0.75 4.63 4.59 1qxfA14 ASP 21 HB3 -0.01 -0.00 -0.00 -0.04 2.70 2.64 1qxfA14 ASP 21 HB2 0.01 0.05 0.16 -0.04 2.71 2.90 1qxfA14 HIS 22 H 0.18 0.11 -1.01 -0.55 8.41 7.15 1qxfA14 HIS 22 HA 0.02 0.03 0.35 -0.75 4.63 4.28 1qxfA14 HIS 22 HB3 -0.01 -0.06 -0.01 -0.04 3.20 3.08 1qxfA14 HIS 22 HD2 -0.01 0.05 0.07 -0.04 6.97 7.04 1qxfA14 HIS 22 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.64 1qxfA14 HIS 22 HB2 0.00 0.25 -0.09 -0.04 3.26 3.39 1qxfA14 PRO 23 HA 0.14 0.13 0.57 -0.51 4.44 4.76 1qxfA14 PRO 23 HB3 0.11 -0.02 0.06 -0.04 2.02 2.13 1qxfA14 PRO 23 HG3 0.04 0.08 -0.04 -0.04 2.03 2.07 1qxfA14 PRO 23 HD3 0.06 0.20 -0.00 -0.04 3.65 3.87 1qxfA14 PRO 23 HB2 0.04 0.17 -0.02 -0.04 2.28 2.43 1qxfA14 PRO 23 HG2 0.00 0.04 -0.09 -0.04 2.03 1.94 1qxfA14 PRO 23 HD2 -0.04 0.07 0.06 -0.04 3.68 3.73 1qxfA14 SER 24 H -0.07 0.14 -0.05 -0.55 8.46 7.92 1qxfA14 SER 24 HA -0.11 0.11 0.33 -0.75 4.49 4.07 1qxfA14 SER 24 HB3 0.00 0.09 0.33 -0.04 3.93 4.31 1qxfA14 SER 24 HB2 -0.01 0.04 -0.41 -0.04 3.95 3.53 1qxfA14 THR 25 H 0.01 0.20 -0.80 -0.55 8.28 7.15 1qxfA14 THR 25 HA -0.00 0.15 0.85 -0.75 4.39 4.63 1qxfA14 THR 25 HB 0.01 0.07 0.02 -0.04 4.32 4.38 1qxfA14 THR 25 HG23 0.01 0.01 -0.06 -0.04 1.22 1.13 1qxfA14 ILE 26 H -0.00 0.11 0.14 -0.55 8.25 7.95 1qxfA14 ILE 26 HA -0.00 0.08 0.52 -0.75 4.18 4.03 1qxfA14 ILE 26 HB -0.00 0.01 0.10 -0.04 1.89 1.95 1qxfA14 ILE 26 HG13 -0.00 -0.04 0.13 -0.04 1.21 1.26 1qxfA14 ILE 26 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.81 1qxfA14 ILE 26 HD13 -0.00 0.01 0.03 -0.04 0.88 0.88 1qxfA14 ILE 26 HG12 -0.01 -0.02 0.09 -0.04 1.49 1.51 1qxfA14 VAL 27 H -0.00 0.50 0.31 -0.55 8.24 8.51 1qxfA14 VAL 27 HA 0.00 0.20 0.95 -0.75 4.13 4.53 1qxfA14 VAL 27 HB -0.01 -0.16 0.20 -0.04 2.12 2.12 1qxfA14 VAL 27 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.80 1qxfA14 VAL 27 HG23 0.01 0.03 -0.21 -0.04 0.95 0.74 1qxfA14 LYS 28 H -0.00 0.25 0.05 -0.55 8.42 8.16 1qxfA14 LYS 28 HA -0.01 0.16 0.58 -0.75 4.32 4.30 1qxfA14 LYS 28 HB3 -0.01 0.05 -0.22 -0.04 1.79 1.57 1qxfA14 LYS 28 HG3 -0.00 -0.11 -0.35 -0.04 1.46 0.95 1qxfA14 LYS 28 HD3 -0.00 0.07 -0.03 -0.04 1.68 1.67 1qxfA14 LYS 28 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.90 1qxfA14 LYS 28 HB2 -0.00 0.01 -0.05 -0.04 1.87 1.79 1qxfA14 LYS 28 HG2 -0.01 0.28 -0.24 -0.04 1.46 1.45 1qxfA14 LYS 28 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.58 1qxfA14 LYS 28 HE2 -0.00 -0.08 -0.21 -0.04 2.99 2.66 1qxfA14 CYS 29 H -0.01 0.78 0.12 -0.55 8.50 8.84 1qxfA14 CYS 29 HA -0.01 0.06 0.37 -0.75 4.58 4.24 1qxfA14 CYS 29 HB3 -0.02 -0.47 0.26 -0.04 2.97 2.71 1qxfA14 CYS 29 HB2 -0.01 0.27 0.24 -0.04 2.97 3.43 1qxfA14 ILE 30 H -0.03 0.14 0.18 -0.55 8.25 7.99 1qxfA14 ILE 30 HA -0.02 0.16 0.30 -0.75 4.18 3.87 1qxfA14 ILE 30 HB -0.04 0.05 0.09 -0.04 1.89 1.96 1qxfA14 ILE 30 HG13 -0.05 -0.14 0.02 -0.04 1.21 0.99 1qxfA14 ILE 30 HG23 -0.02 0.02 0.05 -0.04 0.93 0.94 1qxfA14 ILE 30 HD13 -0.05 0.02 -0.03 -0.04 0.88 0.77 1qxfA14 ILE 30 HG12 -0.03 -0.00 0.07 -0.04 1.49 1.48 1qxfA14 ILE 31 H -0.05 -0.21 -0.66 -0.55 8.25 6.79 1qxfA14 ILE 31 HA -0.08 0.19 0.51 -0.75 4.18 4.04 1qxfA14 ILE 31 HB -0.05 -0.25 0.14 -0.04 1.89 1.69 1qxfA14 ILE 31 HG13 -0.21 0.06 -0.01 -0.04 1.21 1.01 1qxfA14 ILE 31 HG23 -0.08 0.03 -0.03 -0.04 0.93 0.81 1qxfA14 ILE 31 HD13 -0.22 0.00 -0.19 -0.04 0.88 0.43 1qxfA14 ILE 31 HG12 -0.09 -0.12 -0.01 -0.04 1.49 1.23 1qxfA14 CYS 32 H -0.03 -0.15 0.05 -0.55 8.50 7.83 1qxfA14 CYS 32 HA -0.02 0.25 0.74 -0.75 4.58 4.80 1qxfA14 CYS 32 HB3 -0.01 -0.18 0.11 -0.04 2.97 2.85 1qxfA14 CYS 32 HB2 -0.01 0.04 0.03 -0.04 2.97 2.99 1qxfA14 GLY 33 H -0.02 -0.37 0.18 -0.55 8.43 7.68 1qxfA14 GLY 33 HA2 -0.01 0.24 0.13 -0.51 4.01 3.85 1qxfA14 GLY 33 HA3 -0.01 0.23 0.81 -0.51 4.01 4.53 1qxfA14 ARG 34 H -0.01 -0.16 0.25 -0.55 8.46 7.98 1qxfA14 ARG 34 HA -0.01 0.26 0.76 -0.75 4.34 4.60 1qxfA14 ARG 34 HB3 -0.00 -0.07 0.12 -0.04 1.80 1.80 1qxfA14 ARG 34 HG3 -0.00 0.35 -0.43 -0.04 1.67 1.55 1qxfA14 ARG 34 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1qxfA14 ARG 34 HB2 -0.00 0.11 0.10 -0.04 1.90 2.07 1qxfA14 ARG 34 HG2 -0.00 -0.19 -0.12 -0.04 1.67 1.32 1qxfA14 ARG 34 HD2 0.00 -0.14 0.02 -0.04 3.22 3.07 1qxfA14 THR 35 H -0.00 0.17 0.18 -0.55 8.28 8.08 1qxfA14 THR 35 HA -0.01 0.22 0.60 -0.75 4.39 4.44 1qxfA14 THR 35 HB -0.00 0.02 0.11 -0.04 4.32 4.40 1qxfA14 THR 35 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1qxfA14 VAL 36 H -0.01 0.48 0.40 -0.55 8.24 8.57 1qxfA14 VAL 36 HA -0.00 0.25 0.87 -0.75 4.13 4.49 1qxfA14 VAL 36 HB -0.01 -0.03 -0.09 -0.04 2.12 1.95 1qxfA14 VAL 36 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 1qxfA14 VAL 36 HG23 -0.01 0.00 -0.14 -0.04 0.95 0.76 1qxfA14 ALA 37 H -0.01 0.26 0.29 -0.55 8.40 8.40 1qxfA14 ALA 37 HA -0.01 0.01 0.93 -0.75 4.34 4.51 1qxfA14 ALA 37 HB3 -0.01 0.00 -0.10 -0.04 1.41 1.27 1qxfA14 GLU 38 H -0.01 0.64 0.28 -0.55 8.60 8.97 1qxfA14 GLU 38 HA -0.01 0.18 1.04 -0.75 4.29 4.74 1qxfA14 GLU 38 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.91 1qxfA14 GLU 38 HG3 -0.01 0.00 -0.04 -0.04 2.34 2.26 1qxfA14 GLU 38 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.04 1qxfA14 GLU 38 HG2 -0.01 0.02 0.13 -0.04 2.34 2.44 1qxfA14 PRO 39 HA -0.05 0.08 0.37 -0.51 4.44 4.33 1qxfA14 PRO 39 HB3 -0.04 -0.14 -0.27 -0.04 2.02 1.52 1qxfA14 PRO 39 HG3 -0.02 -0.08 -0.47 -0.04 2.03 1.43 1qxfA14 PRO 39 HD3 -0.01 0.16 -0.03 -0.04 3.65 3.73 1qxfA14 PRO 39 HB2 -0.04 -0.06 -0.00 -0.04 2.28 2.14 1qxfA14 PRO 39 HG2 -0.02 -0.02 -0.01 -0.04 2.03 1.94 1qxfA14 PRO 39 HD2 -0.01 0.05 0.14 -0.04 3.68 3.83 1qxfA14 THR 40 H -0.02 -0.01 -0.35 -0.55 8.28 7.35 1qxfA14 THR 40 HA -0.01 -0.04 0.20 -0.75 4.39 3.78 1qxfA14 THR 40 HB -0.01 -0.06 -0.14 -0.04 4.32 4.06 1qxfA14 THR 40 HG23 -0.02 0.04 -0.29 -0.04 1.22 0.91 1qxfA14 GLY 41 H -0.02 -0.10 -0.64 -0.55 8.43 7.12 1qxfA14 GLY 41 HA2 -0.02 -0.06 0.27 -0.51 4.01 3.69 1qxfA14 GLY 41 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 1qxfA14 GLY 42 H -0.04 0.07 0.02 -0.55 8.43 7.93 1qxfA14 GLY 42 HA2 -0.04 -0.06 0.28 -0.51 4.01 3.68 1qxfA14 GLY 42 HA3 -0.03 0.14 0.91 -0.51 4.01 4.52 1qxfA14 LYS 43 H -0.03 0.11 0.09 -0.55 8.42 8.03 1qxfA14 LYS 43 HA -0.11 -0.05 0.39 -0.75 4.32 3.80 1qxfA14 LYS 43 HB3 -0.02 0.05 -0.09 -0.04 1.79 1.69 1qxfA14 LYS 43 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 1qxfA14 LYS 43 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1qxfA14 LYS 43 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1qxfA14 LYS 43 HB2 -0.02 0.01 0.11 -0.04 1.87 1.93 1qxfA14 LYS 43 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 1qxfA14 LYS 43 HD2 0.00 -0.02 0.08 -0.04 1.69 1.71 1qxfA14 LYS 43 HE2 0.06 -0.00 0.01 -0.04 2.99 3.02 1qxfA14 GLY 44 H -0.15 0.06 0.17 -0.55 8.43 7.97 1qxfA14 GLY 44 HA2 -0.06 0.12 0.58 -0.51 4.01 4.14 1qxfA14 GLY 44 HA3 -0.07 -0.14 0.22 -0.51 4.01 3.52 1qxfA14 ASN 45 H -0.02 0.67 0.24 -0.55 8.53 8.87 1qxfA14 ASN 45 HA -0.01 0.18 0.96 -0.75 4.76 5.14 1qxfA14 ASN 45 HB3 -0.01 -0.06 -0.11 -0.04 2.79 2.57 1qxfA14 ASN 45 HD21 -0.01 0.05 -0.18 -0.04 7.03 6.84 1qxfA14 ASN 45 HD22 -0.00 -0.03 -0.06 -0.04 7.74 7.61 1qxfA14 ASN 45 HB2 -0.01 0.09 -0.10 -0.04 2.88 2.82 1qxfA14 ILE 46 H -0.01 0.19 0.12 -0.55 8.25 8.00 1qxfA14 ILE 46 HA -0.01 0.01 0.74 -0.75 4.18 4.17 1qxfA14 ILE 46 HB -0.01 0.04 0.15 -0.04 1.89 2.02 1qxfA14 ILE 46 HG13 -0.01 -0.02 -0.18 -0.04 1.21 0.96 1qxfA14 ILE 46 HG23 -0.01 0.06 -0.12 -0.04 0.93 0.82 1qxfA14 ILE 46 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 1qxfA14 ILE 46 HG12 -0.02 -0.01 -0.14 -0.04 1.49 1.28 1qxfA14 LYS 47 H -0.01 0.41 0.40 -0.55 8.42 8.66 1qxfA14 LYS 47 HA -0.00 0.16 0.72 -0.75 4.32 4.44 1qxfA14 LYS 47 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.82 1qxfA14 LYS 47 HG3 -0.01 -0.17 -0.16 -0.04 1.46 1.08 1qxfA14 LYS 47 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.57 1qxfA14 LYS 47 HE3 -0.00 0.04 -0.09 -0.04 2.99 2.89 1qxfA14 LYS 47 HB2 -0.00 0.01 -0.06 -0.04 1.87 1.77 1qxfA14 LYS 47 HG2 -0.01 0.06 -0.24 -0.04 1.46 1.23 1qxfA14 LYS 47 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.63 1qxfA14 LYS 47 HE2 -0.01 -0.08 -0.21 -0.04 2.99 2.66 1qxfA14 ALA 48 H -0.01 0.23 -0.57 -0.55 8.40 7.51 1qxfA14 ALA 48 HA -0.00 0.13 0.74 -0.75 4.34 4.46 1qxfA14 ALA 48 HB3 -0.00 0.04 -0.04 -0.04 1.41 1.36 1qxfA14 GLU 49 H -0.00 0.22 0.17 -0.55 8.60 8.45 1qxfA14 GLU 49 HA 0.00 0.08 0.57 -0.75 4.29 4.18 1qxfA14 GLU 49 HB3 -0.00 0.01 0.17 -0.04 1.99 2.13 1qxfA14 GLU 49 HG3 0.00 0.16 -0.15 -0.04 2.34 2.31 1qxfA14 GLU 49 HB2 0.00 -0.00 0.10 -0.04 2.09 2.14 1qxfA14 GLU 49 HG2 0.00 -0.05 -0.22 -0.04 2.34 2.03 1qxfA14 ILE 50 H 0.00 0.17 0.25 -0.55 8.25 8.12 1qxfA14 ILE 50 HA -0.01 -0.02 0.54 -0.75 4.18 3.94 1qxfA14 ILE 50 HB 0.00 0.01 0.11 -0.04 1.89 1.97 1qxfA14 ILE 50 HG13 -0.01 0.10 0.11 -0.04 1.21 1.37 1qxfA14 ILE 50 HG23 -0.02 0.01 -0.22 -0.04 0.93 0.67 1qxfA14 ILE 50 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.77 1qxfA14 ILE 50 HG12 -0.01 -0.06 -0.08 -0.04 1.49 1.30 1qxfA14 ILE 51 H 0.00 0.55 0.37 -0.55 8.25 8.63 1qxfA14 ILE 51 HA 0.01 0.13 0.72 -0.75 4.18 4.29 1qxfA14 ILE 51 HB 0.01 -0.01 0.17 -0.04 1.89 2.01 1qxfA14 ILE 51 HG13 -0.01 -0.05 -0.23 -0.04 1.21 0.88 1qxfA14 ILE 51 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 1qxfA14 ILE 51 HD13 -0.01 0.00 -0.10 -0.04 0.88 0.73 1qxfA14 ILE 51 HG12 -0.00 0.04 -0.09 -0.04 1.49 1.39 1qxfA14 GLU 52 H 0.03 0.29 0.27 -0.55 8.60 8.64 1qxfA14 GLU 52 HA 0.13 0.12 0.42 -0.75 4.29 4.21 1qxfA14 GLU 52 HB3 0.12 0.09 0.00 -0.04 1.99 2.16 1qxfA14 GLU 52 HG3 0.09 0.06 0.09 -0.04 2.34 2.54 1qxfA14 GLU 52 HB2 0.07 0.00 -0.38 -0.04 2.09 1.75 1qxfA14 GLU 52 HG2 0.19 -0.01 0.21 -0.04 2.34 2.70 1qxfA14 TYR 53 H 0.46 0.15 0.17 -0.55 8.29 8.51 1qxfA14 TYR 53 HA 0.20 0.10 0.63 -0.75 4.56 4.73 1qxfA14 TYR 53 HB3 0.35 0.14 0.04 -0.04 2.98 3.47 1qxfA14 TYR 53 HD2 0.08 -0.03 0.09 -0.04 7.15 7.25 1qxfA14 TYR 53 HE2 -0.04 -0.00 0.02 -0.04 6.85 6.79 1qxfA14 TYR 53 HB2 0.13 -0.04 0.19 -0.04 3.06 3.30 1qxfA14 VAL 54 H 0.37 0.15 -0.01 -0.55 8.24 8.19 1qxfA14 VAL 54 HA -0.00 0.17 0.58 -0.75 4.13 4.12 1qxfA14 VAL 54 HB -0.08 0.05 -0.09 -0.04 2.12 1.95 1qxfA14 VAL 54 HG13 -0.04 0.01 0.04 -0.04 0.97 0.94 1qxfA14 VAL 54 HG23 0.10 0.00 -0.26 -0.04 0.95 0.75 1qxfA14 ASP 55 H -0.17 0.05 0.14 -0.55 8.40 7.88 1qxfA14 ASP 55 HA -0.44 0.27 0.85 -0.75 4.63 4.56 1qxfA14 ASP 55 HB3 -0.12 0.01 -0.06 -0.04 2.70 2.49 1qxfA14 ASP 55 HB2 -0.10 -0.02 0.05 -0.04 2.71 2.60 1qxfA14 GLN 56 H -0.20 -0.08 0.01 -0.55 8.47 7.65 1qxfA14 GLN 56 HA -0.08 0.11 0.54 -0.75 4.36 4.18 1qxfA14 GLN 56 HB3 -0.00 0.06 0.06 -0.04 2.02 2.10 1qxfA14 GLN 56 HG3 -0.03 -0.03 0.01 -0.04 2.39 2.31 1qxfA14 GLN 56 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 1qxfA14 GLN 56 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 1qxfA14 GLN 56 HB2 -0.06 -0.11 0.13 -0.04 2.15 2.07 1qxfA14 GLN 56 HG2 -0.03 0.02 0.01 -0.04 2.40 2.36 1qxfA14 ILE 57 H -0.06 0.24 0.22 -0.55 8.25 8.10 1qxfA14 ILE 57 HA 0.35 0.11 0.46 -0.75 4.18 4.35 1qxfA14 ILE 57 HB 0.11 -0.02 0.01 -0.04 1.89 1.95 1qxfA14 ILE 57 HG13 -0.10 0.23 0.10 -0.04 1.21 1.39 1qxfA14 ILE 57 HG23 0.32 0.03 0.03 -0.04 0.93 1.27 1qxfA14 ILE 57 HD13 0.16 -0.00 0.01 -0.04 0.88 1.01 1qxfA14 ILE 57 HG12 -0.20 -0.03 -0.18 -0.04 1.49 1.04 1qxfA14 GLU 58 H 0.25 0.23 -0.01 -0.55 8.60 8.52 1qxfA14 GLU 58 HA 0.14 0.22 0.51 -0.75 4.29 4.41 1qxfA14 GLU 58 HB3 0.08 -0.00 0.04 -0.04 1.99 2.07 1qxfA14 GLU 58 HG3 -0.20 -0.01 -0.05 -0.04 2.34 2.04 1qxfA14 GLU 58 HB2 0.12 0.08 -0.04 -0.04 2.09 2.21 1qxfA14 GLU 58 HG2 0.08 0.03 -0.03 -0.04 2.34 2.38