============================================================================= 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 12.427 -6.702 -10.790 -99.200 -91.000 PHE 5 1.000 8.800 3.708 -7.520 -99.200 -91.000 HIS 15 0.900 2.737 7.463 10.038 -99.200 -91.000 PHE 20 1.000 7.364 -4.065 -1.650 -99.200 -91.000 HIS 22 0.900 1.349 -8.697 -8.465 -99.200 -91.000 TYR 53 0.840 3.052 5.564 -9.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qxfA5 MET 1 HA -0.01 -0.08 0.20 -0.75 4.52 3.88 1qxfA5 MET 1 HB3 -0.08 -0.03 0.09 -0.04 2.03 1.97 1qxfA5 MET 1 HG3 -0.04 0.06 -0.09 -0.04 2.56 2.45 1qxfA5 MET 1 HE3 -0.03 -0.00 0.00 -0.04 2.10 2.03 1qxfA5 MET 1 HB2 -0.04 -0.02 0.05 -0.04 2.15 2.10 1qxfA5 MET 1 HG2 -0.06 -0.02 -0.05 -0.04 2.63 2.46 1qxfA5 HIS 2 H 0.09 0.06 0.08 -0.55 8.41 8.10 1qxfA5 HIS 2 HA -0.06 0.06 0.56 -0.75 4.63 4.43 1qxfA5 HIS 2 HB3 -0.04 0.08 -0.02 -0.04 3.20 3.18 1qxfA5 HIS 2 HD2 -0.04 0.05 -0.08 -0.04 6.97 6.86 1qxfA5 HIS 2 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.68 1qxfA5 HIS 2 HB2 -0.04 -0.03 0.14 -0.04 3.26 3.29 1qxfA5 SER 3 H -0.19 0.08 0.18 -0.55 8.46 7.99 1qxfA5 SER 3 HA -0.06 0.08 0.41 -0.75 4.49 4.17 1qxfA5 SER 3 HB3 0.02 -0.04 0.05 -0.04 3.93 3.92 1qxfA5 SER 3 HB2 -0.15 -0.02 0.11 -0.04 3.95 3.85 1qxfA5 ARG 4 H -0.01 0.07 0.16 -0.55 8.46 8.12 1qxfA5 ARG 4 HA -0.19 0.22 0.87 -0.75 4.34 4.49 1qxfA5 ARG 4 HB3 -0.25 0.08 -0.02 -0.04 1.80 1.56 1qxfA5 ARG 4 HG3 -0.27 0.06 -0.02 -0.04 1.67 1.39 1qxfA5 ARG 4 HD3 -0.74 0.05 0.05 -0.04 3.22 2.54 1qxfA5 ARG 4 HB2 -0.13 0.00 0.08 -0.04 1.90 1.81 1qxfA5 ARG 4 HG2 -0.65 -0.04 0.10 -0.04 1.67 1.04 1qxfA5 ARG 4 HD2 -0.40 0.00 0.01 -0.04 3.22 2.79 1qxfA5 PHE 5 H -1.02 0.16 0.13 -0.55 8.34 7.06 1qxfA5 PHE 5 HA 0.13 0.17 0.78 -0.75 4.62 4.94 1qxfA5 PHE 5 HB3 0.08 0.13 -0.05 -0.04 3.06 3.18 1qxfA5 PHE 5 HD2 0.09 -0.16 -0.05 -0.04 7.28 7.12 1qxfA5 PHE 5 HE2 -0.02 -0.02 -0.01 -0.04 7.38 7.29 1qxfA5 PHE 5 HZ -0.06 0.01 -0.03 -0.04 7.32 7.20 1qxfA5 PHE 5 HB2 0.05 -0.07 -0.10 -0.04 3.15 2.99 1qxfA5 VAL 6 H 0.16 0.42 0.18 -0.55 8.24 8.46 1qxfA5 VAL 6 HA 0.26 0.06 0.82 -0.75 4.13 4.52 1qxfA5 VAL 6 HB 0.07 0.04 -0.03 -0.04 2.12 2.15 1qxfA5 VAL 6 HG13 0.16 0.06 -0.43 -0.04 0.97 0.72 1qxfA5 VAL 6 HG23 0.04 0.07 -0.19 -0.04 0.95 0.84 1qxfA5 LYS 7 H 0.08 0.55 0.31 -0.55 8.42 8.81 1qxfA5 LYS 7 HA -0.01 0.10 1.02 -0.75 4.32 4.68 1qxfA5 LYS 7 HB3 0.02 0.13 0.03 -0.04 1.79 1.93 1qxfA5 LYS 7 HG3 -0.04 0.16 -0.09 -0.04 1.46 1.44 1qxfA5 LYS 7 HD3 -0.04 0.00 -0.10 -0.04 1.68 1.51 1qxfA5 LYS 7 HE3 -0.04 -0.07 -0.08 -0.04 2.99 2.77 1qxfA5 LYS 7 HB2 -0.00 -0.09 0.00 -0.04 1.87 1.74 1qxfA5 LYS 7 HG2 -0.03 -0.12 -0.22 -0.04 1.46 1.06 1qxfA5 LYS 7 HD2 -0.02 0.01 -0.10 -0.04 1.69 1.54 1qxfA5 LYS 7 HE2 -0.06 0.02 -0.13 -0.04 2.99 2.78 1qxfA5 VAL 8 H -0.03 0.74 0.51 -0.55 8.24 8.91 1qxfA5 VAL 8 HA -0.03 0.08 1.02 -0.75 4.13 4.45 1qxfA5 VAL 8 HB -0.02 0.01 -0.16 -0.04 2.12 1.92 1qxfA5 VAL 8 HG13 -0.01 0.01 -0.26 -0.04 0.97 0.66 1qxfA5 VAL 8 HG23 -0.02 -0.02 -0.17 -0.04 0.95 0.70 1qxfA5 LYS 9 H -0.02 0.56 0.14 -0.55 8.42 8.54 1qxfA5 LYS 9 HA -0.04 0.09 1.07 -0.75 4.32 4.68 1qxfA5 LYS 9 HB3 -0.03 0.09 -0.02 -0.04 1.79 1.79 1qxfA5 LYS 9 HG3 -0.03 -0.06 -0.87 -0.04 1.46 0.46 1qxfA5 LYS 9 HD3 -0.01 -0.01 -0.17 -0.04 1.68 1.44 1qxfA5 LYS 9 HE3 -0.03 -0.08 -0.26 -0.04 2.99 2.57 1qxfA5 LYS 9 HB2 -0.05 -0.06 -0.16 -0.04 1.87 1.56 1qxfA5 LYS 9 HG2 -0.01 0.08 -0.56 -0.04 1.46 0.93 1qxfA5 LYS 9 HD2 -0.03 -0.05 -0.15 -0.04 1.69 1.43 1qxfA5 LYS 9 HE2 -0.00 0.14 -0.02 -0.04 2.99 3.06 1qxfA5 CYS 10 H 0.01 0.77 0.25 -0.55 8.50 8.98 1qxfA5 CYS 10 HA 0.00 0.17 0.57 -0.75 4.58 4.57 1qxfA5 CYS 10 HB3 0.04 -0.26 0.17 -0.04 2.97 2.87 1qxfA5 CYS 10 HB2 0.03 0.10 0.13 -0.04 2.97 3.19 1qxfA5 PRO 11 HA 0.00 0.19 0.55 -0.51 4.44 4.67 1qxfA5 PRO 11 HB3 -0.00 0.04 0.15 -0.04 2.02 2.17 1qxfA5 PRO 11 HG3 -0.00 0.10 0.25 -0.04 2.03 2.34 1qxfA5 PRO 11 HD3 -0.00 0.21 0.45 -0.04 3.65 4.27 1qxfA5 PRO 11 HB2 0.00 0.07 0.04 -0.04 2.28 2.35 1qxfA5 PRO 11 HG2 0.00 0.07 0.20 -0.04 2.03 2.26 1qxfA5 PRO 11 HD2 0.00 0.01 0.35 -0.04 3.68 4.00 1qxfA5 ASP 12 H 0.01 0.08 0.06 -0.55 8.40 7.99 1qxfA5 ASP 12 HA 0.01 0.23 0.60 -0.75 4.63 4.71 1qxfA5 ASP 12 HB3 0.01 -0.05 -0.01 -0.04 2.70 2.60 1qxfA5 ASP 12 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 1qxfA5 CYS 13 H 0.02 -0.07 -0.08 -0.55 8.50 7.81 1qxfA5 CYS 13 HA 0.01 0.18 0.50 -0.75 4.58 4.52 1qxfA5 CYS 13 HB3 0.07 -0.08 0.03 -0.04 2.97 2.95 1qxfA5 CYS 13 HB2 0.03 -0.07 0.14 -0.04 2.97 3.03 1qxfA5 GLU 14 H 0.03 0.10 -0.52 -0.55 8.60 7.66 1qxfA5 GLU 14 HA 0.02 0.20 0.29 -0.75 4.29 4.05 1qxfA5 GLU 14 HB3 0.02 -0.07 0.13 -0.04 1.99 2.03 1qxfA5 GLU 14 HG3 0.01 0.11 -0.56 -0.04 2.34 1.87 1qxfA5 GLU 14 HB2 0.03 0.21 0.04 -0.04 2.09 2.33 1qxfA5 GLU 14 HG2 0.01 0.16 -0.15 -0.04 2.34 2.33 1qxfA5 HIS 15 H 0.11 -0.18 -0.55 -0.55 8.41 7.24 1qxfA5 HIS 15 HA -0.01 0.23 0.80 -0.75 4.63 4.89 1qxfA5 HIS 15 HB3 -0.01 -0.14 -0.05 -0.04 3.20 2.96 1qxfA5 HIS 15 HD2 -0.01 -0.07 -0.06 -0.04 6.97 6.78 1qxfA5 HIS 15 HE1 -0.01 0.00 0.04 -0.04 7.75 7.74 1qxfA5 HIS 15 HB2 -0.01 0.11 -0.06 -0.04 3.26 3.26 1qxfA5 GLU 16 H -0.66 0.17 0.17 -0.55 8.60 7.74 1qxfA5 GLU 16 HA -0.11 0.11 0.89 -0.75 4.29 4.42 1qxfA5 GLU 16 HB3 -0.13 0.05 -0.00 -0.04 1.99 1.87 1qxfA5 GLU 16 HG3 -0.12 -0.01 -0.11 -0.04 2.34 2.06 1qxfA5 GLU 16 HB2 -0.26 -0.03 0.11 -0.04 2.09 1.87 1qxfA5 GLU 16 HG2 -0.08 0.03 -0.09 -0.04 2.34 2.16 1qxfA5 GLN 17 H -0.07 1.25 0.58 -0.55 8.47 9.68 1qxfA5 GLN 17 HA -0.06 0.15 0.81 -0.75 4.36 4.50 1qxfA5 GLN 17 HB3 -0.03 -0.00 -0.14 -0.04 2.02 1.80 1qxfA5 GLN 17 HG3 0.05 0.18 -0.09 -0.04 2.39 2.49 1qxfA5 GLN 17 HE21 -0.01 0.11 -0.08 -0.04 6.97 6.94 1qxfA5 GLN 17 HE22 0.01 -0.11 -0.01 -0.04 7.69 7.53 1qxfA5 GLN 17 HB2 -0.02 -0.06 -0.16 -0.04 2.15 1.87 1qxfA5 GLN 17 HG2 0.00 0.02 0.08 -0.04 2.40 2.46 1qxfA5 VAL 18 H -0.07 0.22 0.14 -0.55 8.24 7.99 1qxfA5 VAL 18 HA -0.06 0.17 1.19 -0.75 4.13 4.68 1qxfA5 VAL 18 HB -0.09 0.01 0.16 -0.04 2.12 2.15 1qxfA5 VAL 18 HG13 -0.07 0.02 -0.13 -0.04 0.97 0.76 1qxfA5 VAL 18 HG23 -0.05 -0.02 -0.14 -0.04 0.95 0.70 1qxfA5 ILE 19 H -0.08 0.44 0.27 -0.55 8.25 8.32 1qxfA5 ILE 19 HA -0.39 0.19 0.91 -0.75 4.18 4.14 1qxfA5 ILE 19 HB -0.05 0.01 0.05 -0.04 1.89 1.87 1qxfA5 ILE 19 HG13 -0.03 0.06 -0.15 -0.04 1.21 1.06 1qxfA5 ILE 19 HG23 -0.07 -0.01 -0.26 -0.04 0.93 0.55 1qxfA5 ILE 19 HD13 0.01 0.01 -0.19 -0.04 0.88 0.66 1qxfA5 ILE 19 HG12 -0.03 -0.07 -0.18 -0.04 1.49 1.17 1qxfA5 PHE 20 H -0.13 0.12 0.11 -0.55 8.34 7.89 1qxfA5 PHE 20 HA 0.07 0.22 0.69 -0.75 4.62 4.84 1qxfA5 PHE 20 HB3 0.05 -0.01 -0.02 -0.04 3.06 3.03 1qxfA5 PHE 20 HD2 0.04 0.04 -0.04 -0.04 7.28 7.27 1qxfA5 PHE 20 HE2 0.04 0.02 -0.05 -0.04 7.38 7.34 1qxfA5 PHE 20 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 1qxfA5 PHE 20 HB2 0.04 -0.02 -0.09 -0.04 3.15 3.04 1qxfA5 ASP 21 H 0.21 0.32 0.14 -0.55 8.40 8.52 1qxfA5 ASP 21 HA 0.09 0.14 0.45 -0.75 4.63 4.56 1qxfA5 ASP 21 HB3 0.11 0.01 0.00 -0.04 2.70 2.78 1qxfA5 ASP 21 HB2 0.10 0.06 0.10 -0.04 2.71 2.94 1qxfA5 HIS 22 H 0.23 -0.01 -0.54 -0.55 8.41 7.54 1qxfA5 HIS 22 HA 0.03 0.06 0.72 -0.75 4.63 4.69 1qxfA5 HIS 22 HB3 -0.03 0.03 0.17 -0.04 3.20 3.33 1qxfA5 HIS 22 HD2 -0.02 0.03 -0.02 -0.04 6.97 6.91 1qxfA5 HIS 22 HE1 0.00 0.01 0.06 -0.04 7.75 7.78 1qxfA5 HIS 22 HB2 0.01 -0.05 -0.16 -0.04 3.26 3.02 1qxfA5 PRO 23 HA 0.10 0.12 0.55 -0.51 4.44 4.70 1qxfA5 PRO 23 HB3 0.16 -0.02 0.04 -0.04 2.02 2.15 1qxfA5 PRO 23 HG3 0.06 0.13 -0.08 -0.04 2.03 2.10 1qxfA5 PRO 23 HD3 0.08 0.21 -0.51 -0.04 3.65 3.39 1qxfA5 PRO 23 HB2 0.06 0.18 -0.03 -0.04 2.28 2.44 1qxfA5 PRO 23 HG2 0.01 0.02 -0.11 -0.04 2.03 1.91 1qxfA5 PRO 23 HD2 -0.05 0.01 -0.08 -0.04 3.68 3.51 1qxfA5 SER 24 H -0.06 0.11 -0.08 -0.55 8.46 7.88 1qxfA5 SER 24 HA -0.09 -0.00 0.28 -0.75 4.49 3.92 1qxfA5 SER 24 HB3 -0.01 0.09 0.28 -0.04 3.93 4.25 1qxfA5 SER 24 HB2 -0.02 0.04 -0.44 -0.04 3.95 3.48 1qxfA5 THR 25 H 0.01 0.15 -0.82 -0.55 8.28 7.07 1qxfA5 THR 25 HA -0.00 0.18 0.85 -0.75 4.39 4.67 1qxfA5 THR 25 HB 0.02 0.08 0.02 -0.04 4.32 4.39 1qxfA5 THR 25 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 1qxfA5 ILE 26 H 0.01 0.11 0.14 -0.55 8.25 7.95 1qxfA5 ILE 26 HA 0.01 0.10 0.53 -0.75 4.18 4.06 1qxfA5 ILE 26 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 1qxfA5 ILE 26 HG13 0.00 -0.03 0.13 -0.04 1.21 1.27 1qxfA5 ILE 26 HG23 0.00 0.00 -0.10 -0.04 0.93 0.79 1qxfA5 ILE 26 HD13 0.00 0.01 0.03 -0.04 0.88 0.87 1qxfA5 ILE 26 HG12 -0.00 0.02 0.07 -0.04 1.49 1.54 1qxfA5 VAL 27 H 0.01 0.55 0.33 -0.55 8.24 8.58 1qxfA5 VAL 27 HA 0.02 0.19 0.95 -0.75 4.13 4.53 1qxfA5 VAL 27 HB 0.01 -0.08 0.23 -0.04 2.12 2.24 1qxfA5 VAL 27 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.76 1qxfA5 VAL 27 HG23 0.04 0.04 -0.15 -0.04 0.95 0.84 1qxfA5 LYS 28 H 0.01 0.25 0.05 -0.55 8.42 8.17 1qxfA5 LYS 28 HA 0.01 0.15 0.60 -0.75 4.32 4.31 1qxfA5 LYS 28 HB3 0.01 0.05 -0.21 -0.04 1.79 1.60 1qxfA5 LYS 28 HG3 0.01 -0.09 -0.34 -0.04 1.46 0.99 1qxfA5 LYS 28 HD3 0.01 0.05 -0.06 -0.04 1.68 1.63 1qxfA5 LYS 28 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 1qxfA5 LYS 28 HB2 0.01 0.01 -0.04 -0.04 1.87 1.81 1qxfA5 LYS 28 HG2 0.00 0.29 -0.18 -0.04 1.46 1.54 1qxfA5 LYS 28 HD2 0.01 -0.02 -0.14 -0.04 1.69 1.50 1qxfA5 LYS 28 HE2 0.00 0.03 -0.03 -0.04 2.99 2.96 1qxfA5 CYS 29 H 0.01 0.74 0.08 -0.55 8.50 8.78 1qxfA5 CYS 29 HA 0.01 0.05 0.36 -0.75 4.58 4.25 1qxfA5 CYS 29 HB3 0.01 -0.48 0.26 -0.04 2.97 2.72 1qxfA5 CYS 29 HB2 0.01 0.31 0.24 -0.04 2.97 3.49 1qxfA5 ILE 30 H 0.02 0.14 0.17 -0.55 8.25 8.03 1qxfA5 ILE 30 HA 0.01 0.17 0.31 -0.75 4.18 3.91 1qxfA5 ILE 30 HB 0.01 0.05 0.11 -0.04 1.89 2.02 1qxfA5 ILE 30 HG13 0.03 -0.00 -0.22 -0.04 1.21 0.98 1qxfA5 ILE 30 HG23 0.01 0.02 0.07 -0.04 0.93 0.98 1qxfA5 ILE 30 HD13 0.03 0.01 -0.02 -0.04 0.88 0.87 1qxfA5 ILE 30 HG12 0.03 -0.05 0.04 -0.04 1.49 1.47 1qxfA5 ILE 31 H 0.01 -0.20 -0.63 -0.55 8.25 6.88 1qxfA5 ILE 31 HA -0.03 0.19 0.52 -0.75 4.18 4.10 1qxfA5 ILE 31 HB -0.01 -0.24 0.14 -0.04 1.89 1.73 1qxfA5 ILE 31 HG13 -0.00 0.03 -0.01 -0.04 1.21 1.19 1qxfA5 ILE 31 HG23 -0.08 0.03 -0.03 -0.04 0.93 0.82 1qxfA5 ILE 31 HD13 -0.03 0.04 -0.18 -0.04 0.88 0.68 1qxfA5 ILE 31 HG12 0.04 -0.14 -0.00 -0.04 1.49 1.34 1qxfA5 CYS 32 H -0.01 -0.15 0.05 -0.55 8.50 7.84 1qxfA5 CYS 32 HA -0.01 0.26 0.76 -0.75 4.58 4.84 1qxfA5 CYS 32 HB3 -0.00 -0.18 0.12 -0.04 2.97 2.87 1qxfA5 CYS 32 HB2 -0.01 0.05 0.02 -0.04 2.97 3.00 1qxfA5 GLY 33 H 0.00 -0.37 0.19 -0.55 8.43 7.70 1qxfA5 GLY 33 HA2 0.00 0.24 0.14 -0.51 4.01 3.89 1qxfA5 GLY 33 HA3 0.00 0.23 0.81 -0.51 4.01 4.54 1qxfA5 ARG 34 H 0.00 -0.18 0.25 -0.55 8.46 7.98 1qxfA5 ARG 34 HA 0.00 0.25 0.75 -0.75 4.34 4.59 1qxfA5 ARG 34 HB3 0.00 -0.07 0.12 -0.04 1.80 1.81 1qxfA5 ARG 34 HG3 0.00 0.35 -0.36 -0.04 1.67 1.63 1qxfA5 ARG 34 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20 1qxfA5 ARG 34 HB2 0.00 0.10 0.10 -0.04 1.90 2.07 1qxfA5 ARG 34 HG2 0.01 -0.19 -0.13 -0.04 1.67 1.32 1qxfA5 ARG 34 HD2 0.01 -0.13 0.02 -0.04 3.22 3.08 1qxfA5 THR 35 H 0.00 0.16 0.18 -0.55 8.28 8.07 1qxfA5 THR 35 HA 0.00 0.17 0.54 -0.75 4.39 4.35 1qxfA5 THR 35 HB 0.00 0.02 0.10 -0.04 4.32 4.40 1qxfA5 THR 35 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 1qxfA5 VAL 36 H 0.00 0.47 0.39 -0.55 8.24 8.56 1qxfA5 VAL 36 HA 0.00 0.23 0.89 -0.75 4.13 4.50 1qxfA5 VAL 36 HB -0.00 -0.03 -0.11 -0.04 2.12 1.93 1qxfA5 VAL 36 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 1qxfA5 VAL 36 HG23 0.00 0.00 -0.14 -0.04 0.95 0.77 1qxfA5 ALA 37 H 0.00 0.29 0.29 -0.55 8.40 8.43 1qxfA5 ALA 37 HA 0.00 0.02 0.90 -0.75 4.34 4.50 1qxfA5 ALA 37 HB3 0.01 0.00 -0.08 -0.04 1.41 1.30 1qxfA5 GLU 38 H -0.00 0.56 0.26 -0.55 8.60 8.87 1qxfA5 GLU 38 HA -0.00 0.17 0.97 -0.75 4.29 4.67 1qxfA5 GLU 38 HB3 -0.01 0.05 -0.15 -0.04 1.99 1.84 1qxfA5 GLU 38 HG3 -0.00 -0.03 -0.07 -0.04 2.34 2.20 1qxfA5 GLU 38 HB2 -0.00 -0.04 -0.07 -0.04 2.09 1.94 1qxfA5 GLU 38 HG2 -0.00 -0.01 0.09 -0.04 2.34 2.37 1qxfA5 PRO 39 HA -0.04 -0.07 0.49 -0.51 4.44 4.31 1qxfA5 PRO 39 HB3 -0.05 -0.24 -0.14 -0.04 2.02 1.55 1qxfA5 PRO 39 HG3 -0.01 -0.08 -0.88 -0.04 2.03 1.01 1qxfA5 PRO 39 HD3 -0.00 0.16 -0.16 -0.04 3.65 3.60 1qxfA5 PRO 39 HB2 -0.04 0.12 -0.02 -0.04 2.28 2.30 1qxfA5 PRO 39 HG2 -0.01 0.04 0.00 -0.04 2.03 2.02 1qxfA5 PRO 39 HD2 -0.01 0.08 0.05 -0.04 3.68 3.76 1qxfA5 THR 40 H -0.03 0.18 0.09 -0.55 8.28 7.98 1qxfA5 THR 40 HA -0.01 0.09 0.82 -0.75 4.39 4.54 1qxfA5 THR 40 HB -0.01 -0.00 -0.05 -0.04 4.32 4.21 1qxfA5 THR 40 HG23 -0.01 0.03 0.03 -0.04 1.22 1.23 1qxfA5 GLY 41 H -0.01 0.14 0.03 -0.55 8.43 8.04 1qxfA5 GLY 41 HA2 -0.01 0.00 0.28 -0.51 4.01 3.77 1qxfA5 GLY 41 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.82 1qxfA5 GLY 42 H 0.00 0.09 0.20 -0.55 8.43 8.18 1qxfA5 GLY 42 HA2 0.00 0.02 0.69 -0.51 4.01 4.22 1qxfA5 GLY 42 HA3 0.03 -0.03 0.34 -0.51 4.01 3.83 1qxfA5 LYS 43 H -0.09 0.04 0.08 -0.55 8.42 7.90 1qxfA5 LYS 43 HA -0.21 -0.09 0.46 -0.75 4.32 3.73 1qxfA5 LYS 43 HB3 0.04 0.23 0.29 -0.04 1.79 2.32 1qxfA5 LYS 43 HG3 0.17 0.07 0.12 -0.04 1.46 1.78 1qxfA5 LYS 43 HD3 0.07 -0.02 0.01 -0.04 1.68 1.69 1qxfA5 LYS 43 HE3 0.08 -0.05 -0.01 -0.04 2.99 2.96 1qxfA5 LYS 43 HB2 0.14 -0.11 -0.14 -0.04 1.87 1.71 1qxfA5 LYS 43 HG2 0.06 0.10 0.01 -0.04 1.46 1.59 1qxfA5 LYS 43 HD2 0.13 -0.05 -0.00 -0.04 1.69 1.73 1qxfA5 LYS 43 HE2 0.11 0.08 0.02 -0.04 2.99 3.16 1qxfA5 GLY 44 H -0.26 0.01 0.12 -0.55 8.43 7.76 1qxfA5 GLY 44 HA2 -0.06 -0.15 0.37 -0.51 4.01 3.65 1qxfA5 GLY 44 HA3 -0.06 -0.07 0.19 -0.51 4.01 3.55 1qxfA5 ASN 45 H -0.02 0.46 0.26 -0.55 8.53 8.69 1qxfA5 ASN 45 HA 0.00 0.23 1.04 -0.75 4.76 5.27 1qxfA5 ASN 45 HB3 -0.00 -0.06 -0.05 -0.04 2.79 2.63 1qxfA5 ASN 45 HD21 -0.00 -0.05 -0.03 -0.04 7.03 6.91 1qxfA5 ASN 45 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.69 1qxfA5 ASN 45 HB2 -0.01 0.00 0.11 -0.04 2.88 2.94 1qxfA5 ILE 46 H 0.00 0.21 0.13 -0.55 8.25 8.04 1qxfA5 ILE 46 HA 0.00 0.02 0.76 -0.75 4.18 4.21 1qxfA5 ILE 46 HB -0.00 0.04 0.16 -0.04 1.89 2.05 1qxfA5 ILE 46 HG13 0.01 -0.01 -0.22 -0.04 1.21 0.94 1qxfA5 ILE 46 HG23 -0.01 0.02 -0.14 -0.04 0.93 0.77 1qxfA5 ILE 46 HD13 0.02 0.01 -0.06 -0.04 0.88 0.81 1qxfA5 ILE 46 HG12 0.01 -0.01 -0.16 -0.04 1.49 1.29 1qxfA5 LYS 47 H -0.00 0.34 0.43 -0.55 8.42 8.64 1qxfA5 LYS 47 HA -0.00 0.14 0.72 -0.75 4.32 4.42 1qxfA5 LYS 47 HB3 -0.00 -0.02 0.10 -0.04 1.79 1.82 1qxfA5 LYS 47 HG3 -0.00 -0.16 -0.09 -0.04 1.46 1.17 1qxfA5 LYS 47 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.56 1qxfA5 LYS 47 HE3 -0.00 0.02 -0.11 -0.04 2.99 2.86 1qxfA5 LYS 47 HB2 -0.00 0.02 -0.02 -0.04 1.87 1.83 1qxfA5 LYS 47 HG2 -0.00 0.02 -0.24 -0.04 1.46 1.20 1qxfA5 LYS 47 HD2 -0.00 -0.04 -0.07 -0.04 1.69 1.54 1qxfA5 LYS 47 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.92 1qxfA5 ALA 48 H -0.01 0.25 -0.59 -0.55 8.40 7.50 1qxfA5 ALA 48 HA -0.00 0.11 0.77 -0.75 4.34 4.46 1qxfA5 ALA 48 HB3 -0.01 0.06 -0.09 -0.04 1.41 1.34 1qxfA5 GLU 49 H -0.01 0.22 0.18 -0.55 8.60 8.45 1qxfA5 GLU 49 HA -0.01 0.09 0.57 -0.75 4.29 4.18 1qxfA5 GLU 49 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 1qxfA5 GLU 49 HG3 -0.02 0.05 -0.02 -0.04 2.34 2.31 1qxfA5 GLU 49 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.12 1qxfA5 GLU 49 HG2 -0.02 -0.00 -0.29 -0.04 2.34 1.98 1qxfA5 ILE 50 H -0.02 0.19 0.25 -0.55 8.25 8.12 1qxfA5 ILE 50 HA -0.03 -0.00 0.72 -0.75 4.18 4.12 1qxfA5 ILE 50 HB -0.05 0.01 0.10 -0.04 1.89 1.91 1qxfA5 ILE 50 HG13 -0.02 0.11 0.11 -0.04 1.21 1.38 1qxfA5 ILE 50 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.68 1qxfA5 ILE 50 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.76 1qxfA5 ILE 50 HG12 -0.02 -0.06 -0.14 -0.04 1.49 1.23 1qxfA5 ILE 51 H -0.04 0.36 0.32 -0.55 8.25 8.34 1qxfA5 ILE 51 HA -0.03 0.13 0.68 -0.75 4.18 4.20 1qxfA5 ILE 51 HB -0.03 0.03 0.09 -0.04 1.89 1.94 1qxfA5 ILE 51 HG13 -0.03 0.02 -0.07 -0.04 1.21 1.09 1qxfA5 ILE 51 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1qxfA5 ILE 51 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.67 1qxfA5 ILE 51 HG12 -0.03 -0.03 -0.07 -0.04 1.49 1.32 1qxfA5 GLU 52 H -0.04 0.38 0.27 -0.55 8.60 8.66 1qxfA5 GLU 52 HA -0.18 0.07 0.29 -0.75 4.29 3.72 1qxfA5 GLU 52 HB3 0.01 0.08 0.05 -0.04 1.99 2.09 1qxfA5 GLU 52 HG3 -0.05 0.10 0.16 -0.04 2.34 2.52 1qxfA5 GLU 52 HB2 -0.03 0.05 -0.45 -0.04 2.09 1.62 1qxfA5 GLU 52 HG2 -0.16 -0.03 0.20 -0.04 2.34 2.30 1qxfA5 TYR 53 H 0.01 0.15 0.17 -0.55 8.29 8.06 1qxfA5 TYR 53 HA 0.17 0.04 0.65 -0.75 4.56 4.66 1qxfA5 TYR 53 HB3 0.36 0.14 0.05 -0.04 2.98 3.49 1qxfA5 TYR 53 HD2 0.07 0.13 0.13 -0.04 7.15 7.44 1qxfA5 TYR 53 HE2 -0.01 -0.00 0.00 -0.04 6.85 6.79 1qxfA5 TYR 53 HB2 0.12 -0.03 0.15 -0.04 3.06 3.27 1qxfA5 VAL 54 H 0.48 0.13 -0.01 -0.55 8.24 8.29 1qxfA5 VAL 54 HA 0.00 0.19 0.60 -0.75 4.13 4.17 1qxfA5 VAL 54 HB -0.20 0.02 -0.08 -0.04 2.12 1.82 1qxfA5 VAL 54 HG13 -0.06 -0.01 0.02 -0.04 0.97 0.89 1qxfA5 VAL 54 HG23 0.16 -0.00 -0.25 -0.04 0.95 0.82 1qxfA5 ASP 55 H -0.17 0.09 0.13 -0.55 8.40 7.90 1qxfA5 ASP 55 HA -0.28 0.25 0.78 -0.75 4.63 4.63 1qxfA5 ASP 55 HB3 -0.11 0.01 -0.04 -0.04 2.70 2.52 1qxfA5 ASP 55 HB2 -0.08 0.01 0.04 -0.04 2.71 2.63 1qxfA5 GLN 56 H -0.28 -0.06 -0.03 -0.55 8.47 7.55 1qxfA5 GLN 56 HA -0.15 0.12 0.54 -0.75 4.36 4.12 1qxfA5 GLN 56 HB3 -0.06 0.10 0.06 -0.04 2.02 2.08 1qxfA5 GLN 56 HG3 -0.07 -0.04 0.02 -0.04 2.39 2.27 1qxfA5 GLN 56 HE21 -0.03 -0.03 0.00 -0.04 6.97 6.87 1qxfA5 GLN 56 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.65 1qxfA5 GLN 56 HB2 -0.12 -0.10 0.14 -0.04 2.15 2.02 1qxfA5 GLN 56 HG2 -0.08 0.01 -0.02 -0.04 2.40 2.27 1qxfA5 ILE 57 H -0.16 0.28 0.22 -0.55 8.25 8.03 1qxfA5 ILE 57 HA 0.16 0.01 0.33 -0.75 4.18 3.93 1qxfA5 ILE 57 HB 0.05 0.05 0.04 -0.04 1.89 1.98 1qxfA5 ILE 57 HG13 -0.18 0.26 0.06 -0.04 1.21 1.30 1qxfA5 ILE 57 HG23 0.26 0.02 0.05 -0.04 0.93 1.22 1qxfA5 ILE 57 HD13 0.04 -0.01 0.04 -0.04 0.88 0.91 1qxfA5 ILE 57 HG12 0.15 -0.03 -0.03 -0.04 1.49 1.54 1qxfA5 GLU 58 H 0.26 0.08 0.03 -0.55 8.60 8.42 1qxfA5 GLU 58 HA 0.16 0.15 0.21 -0.75 4.29 4.05 1qxfA5 GLU 58 HB3 0.15 0.00 0.06 -0.04 1.99 2.16 1qxfA5 GLU 58 HG3 0.07 0.01 0.03 -0.04 2.34 2.42 1qxfA5 GLU 58 HB2 0.17 0.05 0.07 -0.04 2.09 2.33 1qxfA5 GLU 58 HG2 0.06 -0.00 0.02 -0.04 2.34 2.37