============================================================================= 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 11.206 -8.223 -8.486 -99.200 -91.000 PHE 5 1.000 8.642 3.703 -7.785 -99.200 -91.000 HIS 15 0.900 3.067 6.539 9.534 -99.200 -91.000 PHE 20 1.000 6.453 -5.045 -1.930 -99.200 -91.000 HIS 22 0.900 1.077 -9.041 -8.264 -99.200 -91.000 TYR 53 0.840 3.171 6.216 -9.971 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qxfA15 MET 1 HA -0.01 -0.07 0.14 -0.75 4.52 3.83 1qxfA15 MET 1 HB3 0.05 0.04 0.02 -0.04 2.03 2.10 1qxfA15 MET 1 HG3 0.02 -0.01 0.02 -0.04 2.56 2.55 1qxfA15 MET 1 HE3 0.03 -0.00 0.01 -0.04 2.10 2.10 1qxfA15 MET 1 HB2 0.02 -0.01 -0.03 -0.04 2.15 2.08 1qxfA15 MET 1 HG2 0.03 -0.02 0.05 -0.04 2.63 2.65 1qxfA15 HIS 2 H 0.14 0.04 0.08 -0.55 8.41 8.12 1qxfA15 HIS 2 HA -0.00 0.06 0.55 -0.75 4.63 4.48 1qxfA15 HIS 2 HB3 0.03 0.08 0.01 -0.04 3.20 3.27 1qxfA15 HIS 2 HD2 0.01 -0.01 0.01 -0.04 6.97 6.93 1qxfA15 HIS 2 HE1 -0.07 -0.01 0.01 -0.04 7.75 7.64 1qxfA15 HIS 2 HB2 0.03 -0.05 0.15 -0.04 3.26 3.35 1qxfA15 SER 3 H 0.07 0.06 0.16 -0.55 8.46 8.21 1qxfA15 SER 3 HA 0.07 0.06 0.29 -0.75 4.49 4.16 1qxfA15 SER 3 HB3 0.13 -0.02 -0.04 -0.04 3.93 3.96 1qxfA15 SER 3 HB2 0.02 0.04 0.14 -0.04 3.95 4.11 1qxfA15 ARG 4 H 0.01 0.05 0.14 -0.55 8.46 8.11 1qxfA15 ARG 4 HA -0.12 0.20 0.64 -0.75 4.34 4.31 1qxfA15 ARG 4 HB3 -0.23 0.05 -0.03 -0.04 1.80 1.54 1qxfA15 ARG 4 HG3 -0.25 0.06 0.08 -0.04 1.67 1.52 1qxfA15 ARG 4 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 1qxfA15 ARG 4 HB2 -0.09 -0.01 0.12 -0.04 1.90 1.88 1qxfA15 ARG 4 HG2 -0.73 -0.04 0.15 -0.04 1.67 1.01 1qxfA15 ARG 4 HD2 -0.05 0.01 0.02 -0.04 3.22 3.16 1qxfA15 PHE 5 H -0.94 0.17 0.18 -0.55 8.34 7.19 1qxfA15 PHE 5 HA 0.00 0.17 0.82 -0.75 4.62 4.85 1qxfA15 PHE 5 HB3 0.02 0.00 -0.02 -0.04 3.06 3.03 1qxfA15 PHE 5 HD2 0.04 -0.20 0.01 -0.04 7.28 7.09 1qxfA15 PHE 5 HE2 0.16 -0.05 0.07 -0.04 7.38 7.51 1qxfA15 PHE 5 HZ 0.10 -0.04 0.06 -0.04 7.32 7.40 1qxfA15 PHE 5 HB2 -0.02 -0.01 -0.09 -0.04 3.15 2.99 1qxfA15 VAL 6 H 0.04 0.39 0.17 -0.55 8.24 8.29 1qxfA15 VAL 6 HA -0.08 0.06 0.79 -0.75 4.13 4.14 1qxfA15 VAL 6 HB -0.20 0.03 -0.05 -0.04 2.12 1.87 1qxfA15 VAL 6 HG13 -0.17 0.07 -0.45 -0.04 0.97 0.39 1qxfA15 VAL 6 HG23 -0.05 0.05 -0.23 -0.04 0.95 0.69 1qxfA15 LYS 7 H -0.01 0.59 0.28 -0.55 8.42 8.72 1qxfA15 LYS 7 HA -0.03 0.08 0.96 -0.75 4.32 4.58 1qxfA15 LYS 7 HB3 0.01 0.19 0.05 -0.04 1.79 2.00 1qxfA15 LYS 7 HG3 -0.04 0.15 -0.13 -0.04 1.46 1.41 1qxfA15 LYS 7 HD3 -0.03 -0.01 -0.10 -0.04 1.68 1.51 1qxfA15 LYS 7 HE3 -0.04 -0.04 -0.10 -0.04 2.99 2.77 1qxfA15 LYS 7 HB2 -0.02 -0.07 -0.02 -0.04 1.87 1.72 1qxfA15 LYS 7 HG2 -0.02 -0.14 -0.19 -0.04 1.46 1.07 1qxfA15 LYS 7 HD2 -0.01 0.01 -0.11 -0.04 1.69 1.54 1qxfA15 LYS 7 HE2 -0.05 0.02 -0.16 -0.04 2.99 2.75 1qxfA15 VAL 8 H -0.03 0.71 0.52 -0.55 8.24 8.89 1qxfA15 VAL 8 HA -0.02 0.04 1.02 -0.75 4.13 4.41 1qxfA15 VAL 8 HB -0.01 -0.00 -0.14 -0.04 2.12 1.92 1qxfA15 VAL 8 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.68 1qxfA15 VAL 8 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 1qxfA15 LYS 9 H -0.01 0.50 0.11 -0.55 8.42 8.46 1qxfA15 LYS 9 HA -0.02 0.09 1.05 -0.75 4.32 4.68 1qxfA15 LYS 9 HB3 -0.02 0.10 -0.02 -0.04 1.79 1.82 1qxfA15 LYS 9 HG3 -0.01 0.11 -0.52 -0.04 1.46 0.99 1qxfA15 LYS 9 HD3 -0.03 -0.05 -0.15 -0.04 1.68 1.42 1qxfA15 LYS 9 HE3 -0.00 0.18 -0.06 -0.04 2.99 3.06 1qxfA15 LYS 9 HB2 -0.04 -0.05 -0.14 -0.04 1.87 1.59 1qxfA15 LYS 9 HG2 -0.01 -0.05 -0.46 -0.04 1.46 0.90 1qxfA15 LYS 9 HD2 -0.05 -0.02 -0.28 -0.04 1.69 1.30 1qxfA15 LYS 9 HE2 -0.00 -0.06 -0.11 -0.04 2.99 2.77 1qxfA15 CYS 10 H 0.02 0.81 0.24 -0.55 8.50 9.03 1qxfA15 CYS 10 HA 0.01 0.17 0.56 -0.75 4.58 4.56 1qxfA15 CYS 10 HB3 0.04 -0.28 0.15 -0.04 2.97 2.85 1qxfA15 CYS 10 HB2 0.04 0.11 0.12 -0.04 2.97 3.20 1qxfA15 PRO 11 HA 0.01 0.19 0.55 -0.51 4.44 4.68 1qxfA15 PRO 11 HB3 0.01 0.04 0.15 -0.04 2.02 2.18 1qxfA15 PRO 11 HG3 0.01 0.10 0.24 -0.04 2.03 2.34 1qxfA15 PRO 11 HD3 0.01 0.22 0.45 -0.04 3.65 4.28 1qxfA15 PRO 11 HB2 0.01 0.07 0.04 -0.04 2.28 2.35 1qxfA15 PRO 11 HG2 0.01 0.07 0.19 -0.04 2.03 2.26 1qxfA15 PRO 11 HD2 0.01 0.01 0.34 -0.04 3.68 4.00 1qxfA15 ASP 12 H 0.01 0.08 0.06 -0.55 8.40 8.00 1qxfA15 ASP 12 HA 0.01 0.23 0.60 -0.75 4.63 4.71 1qxfA15 ASP 12 HB3 0.01 -0.01 -0.07 -0.04 2.70 2.59 1qxfA15 ASP 12 HB2 0.01 -0.02 0.15 -0.04 2.71 2.81 1qxfA15 CYS 13 H 0.02 -0.07 -0.09 -0.55 8.50 7.82 1qxfA15 CYS 13 HA 0.02 0.18 0.50 -0.75 4.58 4.53 1qxfA15 CYS 13 HB3 0.07 -0.07 0.03 -0.04 2.97 2.95 1qxfA15 CYS 13 HB2 0.03 -0.07 0.13 -0.04 2.97 3.02 1qxfA15 GLU 14 H 0.03 0.07 -0.58 -0.55 8.60 7.57 1qxfA15 GLU 14 HA 0.02 0.20 0.29 -0.75 4.29 4.05 1qxfA15 GLU 14 HB3 0.02 -0.07 0.14 -0.04 1.99 2.04 1qxfA15 GLU 14 HG3 0.01 0.07 -0.23 -0.04 2.34 2.15 1qxfA15 GLU 14 HB2 0.03 0.21 -0.29 -0.04 2.09 2.00 1qxfA15 GLU 14 HG2 0.01 0.08 -0.01 -0.04 2.34 2.38 1qxfA15 HIS 15 H 0.11 -0.19 -0.61 -0.55 8.41 7.17 1qxfA15 HIS 15 HA -0.01 0.23 0.80 -0.75 4.63 4.90 1qxfA15 HIS 15 HB3 -0.01 -0.16 -0.04 -0.04 3.20 2.95 1qxfA15 HIS 15 HD2 -0.01 0.04 0.04 -0.04 6.97 6.99 1qxfA15 HIS 15 HE1 -0.02 -0.01 0.06 -0.04 7.75 7.74 1qxfA15 HIS 15 HB2 -0.01 0.12 -0.05 -0.04 3.26 3.29 1qxfA15 GLU 16 H -0.74 0.16 0.17 -0.55 8.60 7.65 1qxfA15 GLU 16 HA -0.10 0.11 0.88 -0.75 4.29 4.43 1qxfA15 GLU 16 HB3 -0.12 0.05 0.00 -0.04 1.99 1.89 1qxfA15 GLU 16 HG3 -0.14 -0.02 -0.08 -0.04 2.34 2.05 1qxfA15 GLU 16 HB2 -0.27 -0.03 0.10 -0.04 2.09 1.85 1qxfA15 GLU 16 HG2 -0.08 0.03 -0.08 -0.04 2.34 2.17 1qxfA15 GLN 17 H -0.04 1.25 0.55 -0.55 8.47 9.68 1qxfA15 GLN 17 HA 0.00 0.14 0.78 -0.75 4.36 4.53 1qxfA15 GLN 17 HB3 -0.00 0.01 -0.17 -0.04 2.02 1.81 1qxfA15 GLN 17 HG3 0.13 -0.08 -0.16 -0.04 2.39 2.24 1qxfA15 GLN 17 HE21 0.02 -0.05 -0.09 -0.04 6.97 6.81 1qxfA15 GLN 17 HE22 0.00 0.10 -0.04 -0.04 7.69 7.71 1qxfA15 GLN 17 HB2 0.03 -0.07 -0.19 -0.04 2.15 1.88 1qxfA15 GLN 17 HG2 0.09 0.13 0.14 -0.04 2.40 2.72 1qxfA15 VAL 18 H -0.05 0.22 0.14 -0.55 8.24 8.00 1qxfA15 VAL 18 HA -0.06 0.16 1.18 -0.75 4.13 4.65 1qxfA15 VAL 18 HB -0.09 0.00 0.12 -0.04 2.12 2.11 1qxfA15 VAL 18 HG13 -0.08 0.04 -0.17 -0.04 0.97 0.72 1qxfA15 VAL 18 HG23 -0.05 -0.03 -0.18 -0.04 0.95 0.65 1qxfA15 ILE 19 H -0.09 0.45 0.27 -0.55 8.25 8.32 1qxfA15 ILE 19 HA -0.37 0.17 0.85 -0.75 4.18 4.08 1qxfA15 ILE 19 HB -0.05 -0.01 0.06 -0.04 1.89 1.85 1qxfA15 ILE 19 HG13 -0.04 0.06 -0.15 -0.04 1.21 1.04 1qxfA15 ILE 19 HG23 -0.06 -0.03 -0.39 -0.04 0.93 0.41 1qxfA15 ILE 19 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.68 1qxfA15 ILE 19 HG12 -0.03 -0.07 -0.19 -0.04 1.49 1.16 1qxfA15 PHE 20 H -0.19 0.09 0.11 -0.55 8.34 7.79 1qxfA15 PHE 20 HA 0.02 0.19 0.53 -0.75 4.62 4.61 1qxfA15 PHE 20 HB3 0.00 0.03 -0.07 -0.04 3.06 2.99 1qxfA15 PHE 20 HD2 0.01 0.03 -0.01 -0.04 7.28 7.27 1qxfA15 PHE 20 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 1qxfA15 PHE 20 HZ -0.01 0.02 -0.02 -0.04 7.32 7.28 1qxfA15 PHE 20 HB2 -0.00 -0.02 -0.03 -0.04 3.15 3.06 1qxfA15 ASP 21 H 0.15 0.32 0.11 -0.55 8.40 8.44 1qxfA15 ASP 21 HA 0.06 0.14 0.52 -0.75 4.63 4.60 1qxfA15 ASP 21 HB3 -0.02 0.00 -0.02 -0.04 2.70 2.62 1qxfA15 ASP 21 HB2 0.01 0.03 0.15 -0.04 2.71 2.86 1qxfA15 HIS 22 H 0.20 -0.08 -0.72 -0.55 8.41 7.26 1qxfA15 HIS 22 HA 0.03 0.06 0.43 -0.75 4.63 4.40 1qxfA15 HIS 22 HB3 0.02 -0.14 -0.09 -0.04 3.20 2.95 1qxfA15 HIS 22 HD2 -0.02 -0.05 0.04 -0.04 6.97 6.90 1qxfA15 HIS 22 HE1 -0.02 0.04 -0.04 -0.04 7.75 7.69 1qxfA15 HIS 22 HB2 0.01 0.17 0.17 -0.04 3.26 3.57 1qxfA15 PRO 23 HA -0.12 0.07 0.51 -0.51 4.44 4.39 1qxfA15 PRO 23 HB3 0.28 -0.07 0.09 -0.04 2.02 2.28 1qxfA15 PRO 23 HG3 0.14 0.04 -0.05 -0.04 2.03 2.13 1qxfA15 PRO 23 HD3 0.15 0.19 -0.25 -0.04 3.65 3.70 1qxfA15 PRO 23 HB2 0.09 0.16 0.03 -0.04 2.28 2.53 1qxfA15 PRO 23 HG2 0.09 0.06 -0.16 -0.04 2.03 1.98 1qxfA15 PRO 23 HD2 0.12 0.09 -0.06 -0.04 3.68 3.79 1qxfA15 SER 24 H -0.05 -0.07 0.20 -0.55 8.46 8.00 1qxfA15 SER 24 HA -0.01 0.36 0.97 -0.75 4.49 5.06 1qxfA15 SER 24 HB3 -0.10 0.04 0.00 -0.04 3.93 3.83 1qxfA15 SER 24 HB2 -0.03 0.03 0.06 -0.04 3.95 3.97 1qxfA15 THR 25 H 0.01 -0.10 0.16 -0.55 8.28 7.80 1qxfA15 THR 25 HA 0.02 0.23 0.88 -0.75 4.39 4.76 1qxfA15 THR 25 HB 0.02 0.10 0.06 -0.04 4.32 4.46 1qxfA15 THR 25 HG23 0.01 0.01 -0.02 -0.04 1.22 1.17 1qxfA15 ILE 26 H 0.02 0.10 0.13 -0.55 8.25 7.96 1qxfA15 ILE 26 HA 0.03 0.10 0.46 -0.75 4.18 4.02 1qxfA15 ILE 26 HB 0.02 -0.02 0.07 -0.04 1.89 1.92 1qxfA15 ILE 26 HG13 0.02 -0.02 0.09 -0.04 1.21 1.25 1qxfA15 ILE 26 HG23 0.02 0.01 -0.05 -0.04 0.93 0.87 1qxfA15 ILE 26 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 1qxfA15 ILE 26 HG12 0.02 0.03 0.02 -0.04 1.49 1.52 1qxfA15 VAL 27 H 0.03 0.45 0.26 -0.55 8.24 8.43 1qxfA15 VAL 27 HA 0.03 0.16 0.84 -0.75 4.13 4.41 1qxfA15 VAL 27 HB 0.03 -0.15 0.19 -0.04 2.12 2.15 1qxfA15 VAL 27 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1qxfA15 VAL 27 HG23 0.07 0.04 -0.07 -0.04 0.95 0.94 1qxfA15 LYS 28 H 0.02 0.26 0.09 -0.55 8.42 8.23 1qxfA15 LYS 28 HA 0.01 0.17 0.70 -0.75 4.32 4.44 1qxfA15 LYS 28 HB3 0.01 0.06 -0.21 -0.04 1.79 1.61 1qxfA15 LYS 28 HG3 0.01 -0.07 -0.39 -0.04 1.46 0.97 1qxfA15 LYS 28 HD3 0.01 0.05 -0.07 -0.04 1.68 1.63 1qxfA15 LYS 28 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.84 1qxfA15 LYS 28 HB2 0.01 0.02 -0.04 -0.04 1.87 1.82 1qxfA15 LYS 28 HG2 0.01 0.18 -0.21 -0.04 1.46 1.39 1qxfA15 LYS 28 HD2 0.01 0.00 -0.12 -0.04 1.69 1.54 1qxfA15 LYS 28 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.83 1qxfA15 CYS 29 H 0.01 0.71 0.09 -0.55 8.50 8.76 1qxfA15 CYS 29 HA 0.01 0.06 0.38 -0.75 4.58 4.27 1qxfA15 CYS 29 HB3 -0.00 -0.49 0.26 -0.04 2.97 2.70 1qxfA15 CYS 29 HB2 0.01 0.30 0.23 -0.04 2.97 3.46 1qxfA15 ILE 30 H -0.00 0.15 0.18 -0.55 8.25 8.02 1qxfA15 ILE 30 HA -0.01 0.16 0.32 -0.75 4.18 3.90 1qxfA15 ILE 30 HB -0.02 0.05 0.10 -0.04 1.89 1.98 1qxfA15 ILE 30 HG13 -0.03 -0.13 -0.00 -0.04 1.21 1.01 1qxfA15 ILE 30 HG23 -0.01 0.04 0.05 -0.04 0.93 0.97 1qxfA15 ILE 30 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.79 1qxfA15 ILE 30 HG12 0.00 -0.00 0.06 -0.04 1.49 1.51 1qxfA15 ILE 31 H -0.03 -0.20 -0.62 -0.55 8.25 6.86 1qxfA15 ILE 31 HA -0.08 0.19 0.52 -0.75 4.18 4.06 1qxfA15 ILE 31 HB -0.04 -0.25 0.14 -0.04 1.89 1.70 1qxfA15 ILE 31 HG13 -0.21 0.06 -0.01 -0.04 1.21 1.02 1qxfA15 ILE 31 HG23 -0.08 0.04 -0.05 -0.04 0.93 0.80 1qxfA15 ILE 31 HD13 -0.24 0.00 -0.19 -0.04 0.88 0.41 1qxfA15 ILE 31 HG12 -0.06 -0.12 -0.01 -0.04 1.49 1.26 1qxfA15 CYS 32 H -0.02 -0.14 0.05 -0.55 8.50 7.84 1qxfA15 CYS 32 HA -0.02 0.26 0.74 -0.75 4.58 4.81 1qxfA15 CYS 32 HB3 -0.01 -0.18 0.12 -0.04 2.97 2.86 1qxfA15 CYS 32 HB2 -0.01 0.05 0.03 -0.04 2.97 2.99 1qxfA15 GLY 33 H -0.01 -0.36 0.17 -0.55 8.43 7.69 1qxfA15 GLY 33 HA2 -0.00 0.26 0.17 -0.51 4.01 3.93 1qxfA15 GLY 33 HA3 -0.00 0.23 0.81 -0.51 4.01 4.54 1qxfA15 ARG 34 H 0.00 -0.18 0.24 -0.55 8.46 7.97 1qxfA15 ARG 34 HA 0.00 0.26 0.75 -0.75 4.34 4.60 1qxfA15 ARG 34 HB3 0.00 -0.07 0.11 -0.04 1.80 1.80 1qxfA15 ARG 34 HG3 0.01 0.35 -0.41 -0.04 1.67 1.58 1qxfA15 ARG 34 HD3 0.01 0.00 0.03 -0.04 3.22 3.22 1qxfA15 ARG 34 HB2 0.00 0.10 0.10 -0.04 1.90 2.07 1qxfA15 ARG 34 HG2 0.01 -0.19 -0.12 -0.04 1.67 1.33 1qxfA15 ARG 34 HD2 0.01 -0.14 0.02 -0.04 3.22 3.08 1qxfA15 THR 35 H 0.01 0.16 0.18 -0.55 8.28 8.08 1qxfA15 THR 35 HA 0.01 0.21 0.61 -0.75 4.39 4.46 1qxfA15 THR 35 HB 0.01 0.01 0.12 -0.04 4.32 4.41 1qxfA15 THR 35 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 1qxfA15 VAL 36 H 0.01 0.48 0.36 -0.55 8.24 8.54 1qxfA15 VAL 36 HA 0.01 0.23 0.85 -0.75 4.13 4.47 1qxfA15 VAL 36 HB 0.01 -0.03 -0.09 -0.04 2.12 1.97 1qxfA15 VAL 36 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 1qxfA15 VAL 36 HG23 0.01 0.01 -0.20 -0.04 0.95 0.72 1qxfA15 ALA 37 H 0.02 0.28 0.25 -0.55 8.40 8.40 1qxfA15 ALA 37 HA 0.02 -0.02 0.77 -0.75 4.34 4.36 1qxfA15 ALA 37 HB3 0.03 -0.00 -0.12 -0.04 1.41 1.27 1qxfA15 GLU 38 H 0.02 0.58 0.23 -0.55 8.60 8.88 1qxfA15 GLU 38 HA 0.02 0.19 1.02 -0.75 4.29 4.78 1qxfA15 GLU 38 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.95 1qxfA15 GLU 38 HG3 0.02 0.01 -0.11 -0.04 2.34 2.21 1qxfA15 GLU 38 HB2 0.02 -0.00 0.06 -0.04 2.09 2.12 1qxfA15 GLU 38 HG2 0.02 0.04 -0.01 -0.04 2.34 2.34 1qxfA15 PRO 39 HA 0.05 0.03 0.37 -0.51 4.44 4.38 1qxfA15 PRO 39 HB3 0.06 0.05 -0.31 -0.04 2.02 1.78 1qxfA15 PRO 39 HG3 0.04 0.20 -0.72 -0.04 2.03 1.51 1qxfA15 PRO 39 HD3 0.03 0.10 -0.02 -0.04 3.65 3.72 1qxfA15 PRO 39 HB2 0.05 0.18 -0.09 -0.04 2.28 2.38 1qxfA15 PRO 39 HG2 0.03 0.05 -0.35 -0.04 2.03 1.72 1qxfA15 PRO 39 HD2 0.03 0.05 -0.01 -0.04 3.68 3.70 1qxfA15 THR 40 H 0.02 0.50 -0.20 -0.55 8.28 8.06 1qxfA15 THR 40 HA 0.02 -0.06 0.27 -0.75 4.39 3.86 1qxfA15 THR 40 HB 0.01 -0.05 0.03 -0.04 4.32 4.27 1qxfA15 THR 40 HG23 0.01 0.04 0.08 -0.04 1.22 1.31 1qxfA15 GLY 41 H 0.01 0.02 0.13 -0.55 8.43 8.04 1qxfA15 GLY 41 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 1qxfA15 GLY 41 HA3 0.01 -0.09 0.38 -0.51 4.01 3.79 1qxfA15 GLY 42 H -0.00 -0.04 0.22 -0.55 8.43 8.06 1qxfA15 GLY 42 HA2 0.03 0.19 0.80 -0.51 4.01 4.52 1qxfA15 GLY 42 HA3 -0.01 -0.10 0.33 -0.51 4.01 3.73 1qxfA15 LYS 43 H -0.04 -0.06 0.15 -0.55 8.42 7.92 1qxfA15 LYS 43 HA -0.14 0.04 0.49 -0.75 4.32 3.95 1qxfA15 LYS 43 HB3 -0.04 0.07 -0.04 -0.04 1.79 1.75 1qxfA15 LYS 43 HG3 -0.19 -0.00 0.04 -0.04 1.46 1.27 1qxfA15 LYS 43 HD3 -0.05 -0.03 0.05 -0.04 1.68 1.60 1qxfA15 LYS 43 HE3 -0.05 0.04 0.02 -0.04 2.99 2.96 1qxfA15 LYS 43 HB2 -0.04 -0.08 0.15 -0.04 1.87 1.85 1qxfA15 LYS 43 HG2 -0.11 0.05 0.07 -0.04 1.46 1.43 1qxfA15 LYS 43 HD2 -0.08 -0.02 0.03 -0.04 1.69 1.58 1qxfA15 LYS 43 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.90 1qxfA15 GLY 44 H 0.05 0.10 0.20 -0.55 8.43 8.24 1qxfA15 GLY 44 HA2 0.05 0.08 0.58 -0.51 4.01 4.21 1qxfA15 GLY 44 HA3 0.10 -0.03 0.16 -0.51 4.01 3.73 1qxfA15 ASN 45 H 0.03 0.40 0.16 -0.55 8.53 8.58 1qxfA15 ASN 45 HA 0.02 0.21 0.99 -0.75 4.76 5.23 1qxfA15 ASN 45 HB3 0.01 -0.05 -0.07 -0.04 2.79 2.64 1qxfA15 ASN 45 HD21 0.00 0.02 -0.11 -0.04 7.03 6.91 1qxfA15 ASN 45 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 1qxfA15 ASN 45 HB2 0.01 0.05 0.05 -0.04 2.88 2.95 1qxfA15 ILE 46 H 0.01 0.20 0.12 -0.55 8.25 8.04 1qxfA15 ILE 46 HA 0.02 0.03 0.77 -0.75 4.18 4.24 1qxfA15 ILE 46 HB 0.00 0.03 0.16 -0.04 1.89 2.04 1qxfA15 ILE 46 HG13 0.02 -0.01 -0.19 -0.04 1.21 0.99 1qxfA15 ILE 46 HG23 -0.00 0.03 -0.10 -0.04 0.93 0.81 1qxfA15 ILE 46 HD13 0.01 0.02 -0.05 -0.04 0.88 0.81 1qxfA15 ILE 46 HG12 0.00 0.00 -0.13 -0.04 1.49 1.32 1qxfA15 LYS 47 H 0.01 0.33 0.27 -0.55 8.42 8.48 1qxfA15 LYS 47 HA 0.01 0.17 0.75 -0.75 4.32 4.49 1qxfA15 LYS 47 HB3 0.01 -0.00 0.08 -0.04 1.79 1.83 1qxfA15 LYS 47 HG3 0.01 -0.15 -0.11 -0.04 1.46 1.18 1qxfA15 LYS 47 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1qxfA15 LYS 47 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1qxfA15 LYS 47 HB2 0.01 0.00 -0.03 -0.04 1.87 1.81 1qxfA15 LYS 47 HG2 0.01 0.03 -0.29 -0.04 1.46 1.17 1qxfA15 LYS 47 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.55 1qxfA15 LYS 47 HE2 0.01 0.03 -0.15 -0.04 2.99 2.84 1qxfA15 ALA 48 H 0.00 0.25 -0.51 -0.55 8.40 7.60 1qxfA15 ALA 48 HA 0.00 0.11 0.76 -0.75 4.34 4.46 1qxfA15 ALA 48 HB3 0.00 0.06 -0.07 -0.04 1.41 1.37 1qxfA15 GLU 49 H 0.00 0.23 0.17 -0.55 8.60 8.46 1qxfA15 GLU 49 HA 0.00 0.08 0.56 -0.75 4.29 4.18 1qxfA15 GLU 49 HB3 -0.00 0.02 0.14 -0.04 1.99 2.11 1qxfA15 GLU 49 HG3 0.00 0.14 -0.19 -0.04 2.34 2.24 1qxfA15 GLU 49 HB2 0.00 -0.01 0.08 -0.04 2.09 2.13 1qxfA15 GLU 49 HG2 -0.00 -0.05 -0.23 -0.04 2.34 2.01 1qxfA15 ILE 50 H -0.00 0.19 0.25 -0.55 8.25 8.14 1qxfA15 ILE 50 HA -0.01 -0.04 0.57 -0.75 4.18 3.94 1qxfA15 ILE 50 HB -0.00 0.00 0.13 -0.04 1.89 1.98 1qxfA15 ILE 50 HG13 -0.01 0.11 0.11 -0.04 1.21 1.38 1qxfA15 ILE 50 HG23 -0.03 0.01 -0.25 -0.04 0.93 0.62 1qxfA15 ILE 50 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 1qxfA15 ILE 50 HG12 -0.01 -0.07 -0.09 -0.04 1.49 1.28 1qxfA15 ILE 51 H -0.01 0.35 0.36 -0.55 8.25 8.40 1qxfA15 ILE 51 HA 0.01 0.10 0.58 -0.75 4.18 4.11 1qxfA15 ILE 51 HB -0.00 -0.02 0.13 -0.04 1.89 1.96 1qxfA15 ILE 51 HG13 -0.03 -0.04 -0.23 -0.04 1.21 0.88 1qxfA15 ILE 51 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 1qxfA15 ILE 51 HD13 -0.02 -0.00 -0.09 -0.04 0.88 0.72 1qxfA15 ILE 51 HG12 -0.01 0.06 -0.05 -0.04 1.49 1.45 1qxfA15 GLU 52 H 0.02 0.33 0.25 -0.55 8.60 8.65 1qxfA15 GLU 52 HA 0.11 0.12 0.40 -0.75 4.29 4.16 1qxfA15 GLU 52 HB3 0.11 0.09 -0.00 -0.04 1.99 2.14 1qxfA15 GLU 52 HG3 0.10 0.12 0.15 -0.04 2.34 2.67 1qxfA15 GLU 52 HB2 0.06 0.02 -0.38 -0.04 2.09 1.75 1qxfA15 GLU 52 HG2 0.25 -0.12 0.20 -0.04 2.34 2.63 1qxfA15 TYR 53 H 0.45 0.14 0.15 -0.55 8.29 8.48 1qxfA15 TYR 53 HA 0.17 0.05 0.60 -0.75 4.56 4.62 1qxfA15 TYR 53 HB3 0.32 0.14 0.01 -0.04 2.98 3.41 1qxfA15 TYR 53 HD2 0.03 -0.02 0.09 -0.04 7.15 7.20 1qxfA15 TYR 53 HE2 -0.06 -0.00 0.02 -0.04 6.85 6.77 1qxfA15 TYR 53 HB2 0.11 -0.04 0.15 -0.04 3.06 3.24 1qxfA15 VAL 54 H 0.38 0.14 0.02 -0.55 8.24 8.23 1qxfA15 VAL 54 HA -0.00 0.12 0.61 -0.75 4.13 4.10 1qxfA15 VAL 54 HB -0.22 0.12 -0.27 -0.04 2.12 1.72 1qxfA15 VAL 54 HG13 -0.06 -0.00 -0.07 -0.04 0.97 0.79 1qxfA15 VAL 54 HG23 0.11 -0.01 -0.27 -0.04 0.95 0.73 1qxfA15 ASP 55 H -0.12 0.07 0.04 -0.55 8.40 7.83 1qxfA15 ASP 55 HA -0.18 0.19 0.59 -0.75 4.63 4.47 1qxfA15 ASP 55 HB3 -0.09 -0.08 0.21 -0.04 2.70 2.70 1qxfA15 ASP 55 HB2 -0.06 0.05 0.06 -0.04 2.71 2.73 1qxfA15 GLN 56 H -0.13 0.05 0.07 -0.55 8.47 7.93 1qxfA15 GLN 56 HA -0.11 -0.01 0.35 -0.75 4.36 3.83 1qxfA15 GLN 56 HB3 -0.09 0.09 0.08 -0.04 2.02 2.06 1qxfA15 GLN 56 HG3 -0.05 -0.04 0.06 -0.04 2.39 2.32 1qxfA15 GLN 56 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 1qxfA15 GLN 56 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 1qxfA15 GLN 56 HB2 -0.09 -0.10 0.15 -0.04 2.15 2.07 1qxfA15 GLN 56 HG2 -0.06 0.03 0.07 -0.04 2.40 2.40 1qxfA15 ILE 57 H -0.14 -0.01 0.23 -0.55 8.25 7.77 1qxfA15 ILE 57 HA -0.28 0.05 0.39 -0.75 4.18 3.59 1qxfA15 ILE 57 HB 0.02 -0.00 0.06 -0.04 1.89 1.92 1qxfA15 ILE 57 HG13 -0.12 -0.01 0.14 -0.04 1.21 1.17 1qxfA15 ILE 57 HG23 0.26 -0.02 0.07 -0.04 0.93 1.21 1qxfA15 ILE 57 HD13 0.21 -0.02 0.04 -0.04 0.88 1.07 1qxfA15 ILE 57 HG12 -0.36 0.10 0.09 -0.04 1.49 1.28 1qxfA15 GLU 58 H 0.12 0.08 0.03 -0.55 8.60 8.29 1qxfA15 GLU 58 HA 0.02 0.25 0.56 -0.75 4.29 4.36 1qxfA15 GLU 58 HB3 0.07 0.02 0.04 -0.04 1.99 2.08 1qxfA15 GLU 58 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 1qxfA15 GLU 58 HB2 0.13 0.00 0.01 -0.04 2.09 2.19 1qxfA15 GLU 58 HG2 0.14 -0.01 -0.03 -0.04 2.34 2.40