============================================================================= 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 10.833 -6.978 -12.811 -99.200 -91.000 PHE 5 1.000 9.300 3.558 -7.196 -99.200 -91.000 HIS 15 0.900 2.698 6.608 9.925 -99.200 -91.000 PHE 20 1.000 6.812 -4.938 -1.423 -99.200 -91.000 HIS 22 0.900 0.750 -8.476 -8.831 -99.200 -91.000 TYR 53 0.840 3.715 5.531 -9.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qxfA10 MET 1 HA -0.04 -0.03 0.18 -0.75 4.52 3.88 1qxfA10 MET 1 HB3 -0.10 -0.01 -0.08 -0.04 2.03 1.80 1qxfA10 MET 1 HG3 -0.04 0.00 0.03 -0.04 2.56 2.51 1qxfA10 MET 1 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.05 1qxfA10 MET 1 HB2 -0.03 -0.05 0.08 -0.04 2.15 2.10 1qxfA10 MET 1 HG2 -0.05 -0.01 0.01 -0.04 2.63 2.54 1qxfA10 HIS 2 H 0.06 0.15 0.07 -0.55 8.41 8.15 1qxfA10 HIS 2 HA -0.05 0.14 0.90 -0.75 4.63 4.87 1qxfA10 HIS 2 HB3 -0.03 0.06 -0.06 -0.04 3.20 3.12 1qxfA10 HIS 2 HD2 -0.06 -0.05 0.13 -0.04 6.97 6.95 1qxfA10 HIS 2 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.66 1qxfA10 HIS 2 HB2 -0.03 -0.03 0.06 -0.04 3.26 3.22 1qxfA10 SER 3 H 0.12 0.10 0.12 -0.55 8.46 8.26 1qxfA10 SER 3 HA 0.05 0.02 0.31 -0.75 4.49 4.12 1qxfA10 SER 3 HB3 -0.04 -0.03 0.11 -0.04 3.93 3.93 1qxfA10 SER 3 HB2 -0.02 0.05 0.13 -0.04 3.95 4.07 1qxfA10 ARG 4 H 0.04 0.07 0.20 -0.55 8.46 8.22 1qxfA10 ARG 4 HA -0.15 0.20 0.91 -0.75 4.34 4.54 1qxfA10 ARG 4 HB3 -0.12 0.06 -0.01 -0.04 1.80 1.69 1qxfA10 ARG 4 HG3 -0.23 0.08 0.02 -0.04 1.67 1.50 1qxfA10 ARG 4 HD3 -0.72 -0.02 0.05 -0.04 3.22 2.49 1qxfA10 ARG 4 HB2 -0.05 0.06 0.11 -0.04 1.90 1.98 1qxfA10 ARG 4 HG2 -0.64 -0.08 0.14 -0.04 1.67 1.05 1qxfA10 ARG 4 HD2 -0.45 0.04 0.06 -0.04 3.22 2.83 1qxfA10 PHE 5 H -0.94 0.15 0.15 -0.55 8.34 7.15 1qxfA10 PHE 5 HA 0.13 0.14 0.74 -0.75 4.62 4.87 1qxfA10 PHE 5 HB3 0.09 0.09 -0.00 -0.04 3.06 3.19 1qxfA10 PHE 5 HD2 0.12 -0.17 -0.01 -0.04 7.28 7.18 1qxfA10 PHE 5 HE2 0.04 -0.04 -0.00 -0.04 7.38 7.34 1qxfA10 PHE 5 HZ -0.02 -0.00 -0.04 -0.04 7.32 7.22 1qxfA10 PHE 5 HB2 0.07 -0.08 -0.06 -0.04 3.15 3.04 1qxfA10 VAL 6 H 0.16 0.39 0.20 -0.55 8.24 8.44 1qxfA10 VAL 6 HA 0.13 0.07 0.81 -0.75 4.13 4.39 1qxfA10 VAL 6 HB -0.08 0.02 -0.04 -0.04 2.12 1.98 1qxfA10 VAL 6 HG13 0.07 0.08 -0.45 -0.04 0.97 0.63 1qxfA10 VAL 6 HG23 0.01 0.07 -0.20 -0.04 0.95 0.78 1qxfA10 LYS 7 H 0.03 0.64 0.31 -0.55 8.42 8.85 1qxfA10 LYS 7 HA -0.00 0.09 0.98 -0.75 4.32 4.63 1qxfA10 LYS 7 HB3 0.02 0.13 0.06 -0.04 1.79 1.95 1qxfA10 LYS 7 HG3 -0.02 0.09 -0.14 -0.04 1.46 1.34 1qxfA10 LYS 7 HD3 -0.03 0.01 -0.10 -0.04 1.68 1.52 1qxfA10 LYS 7 HE3 -0.02 -0.06 -0.06 -0.04 2.99 2.80 1qxfA10 LYS 7 HB2 0.00 -0.07 -0.00 -0.04 1.87 1.75 1qxfA10 LYS 7 HG2 -0.02 -0.10 -0.24 -0.04 1.46 1.06 1qxfA10 LYS 7 HD2 -0.01 0.02 -0.10 -0.04 1.69 1.56 1qxfA10 LYS 7 HE2 -0.04 0.01 -0.11 -0.04 2.99 2.81 1qxfA10 VAL 8 H -0.02 0.74 0.52 -0.55 8.24 8.93 1qxfA10 VAL 8 HA -0.03 0.08 1.03 -0.75 4.13 4.46 1qxfA10 VAL 8 HB -0.02 0.00 -0.14 -0.04 2.12 1.93 1qxfA10 VAL 8 HG13 -0.03 0.00 -0.23 -0.04 0.97 0.67 1qxfA10 VAL 8 HG23 -0.02 0.00 -0.11 -0.04 0.95 0.79 1qxfA10 LYS 9 H -0.02 0.56 0.14 -0.55 8.42 8.55 1qxfA10 LYS 9 HA -0.01 0.07 1.05 -0.75 4.32 4.68 1qxfA10 LYS 9 HB3 -0.02 0.09 -0.03 -0.04 1.79 1.79 1qxfA10 LYS 9 HG3 -0.01 0.13 -0.46 -0.04 1.46 1.08 1qxfA10 LYS 9 HD3 -0.05 -0.08 -0.19 -0.04 1.68 1.33 1qxfA10 LYS 9 HE3 -0.02 0.27 -0.02 -0.04 2.99 3.18 1qxfA10 LYS 9 HB2 -0.04 -0.06 -0.16 -0.04 1.87 1.57 1qxfA10 LYS 9 HG2 -0.01 -0.03 -0.38 -0.04 1.46 0.99 1qxfA10 LYS 9 HD2 -0.06 -0.01 -0.47 -0.04 1.69 1.11 1qxfA10 LYS 9 HE2 -0.02 -0.05 -0.13 -0.04 2.99 2.76 1qxfA10 CYS 10 H 0.03 0.83 0.25 -0.55 8.50 9.06 1qxfA10 CYS 10 HA 0.01 0.17 0.57 -0.75 4.58 4.57 1qxfA10 CYS 10 HB3 0.04 -0.29 0.15 -0.04 2.97 2.83 1qxfA10 CYS 10 HB2 0.04 0.11 0.13 -0.04 2.97 3.21 1qxfA10 PRO 11 HA 0.00 0.19 0.55 -0.51 4.44 4.67 1qxfA10 PRO 11 HB3 -0.00 0.04 0.16 -0.04 2.02 2.17 1qxfA10 PRO 11 HG3 -0.00 0.11 0.25 -0.04 2.03 2.35 1qxfA10 PRO 11 HD3 0.00 0.22 0.45 -0.04 3.65 4.28 1qxfA10 PRO 11 HB2 -0.00 0.07 0.04 -0.04 2.28 2.34 1qxfA10 PRO 11 HG2 0.00 0.06 0.20 -0.04 2.03 2.25 1qxfA10 PRO 11 HD2 0.00 0.01 0.34 -0.04 3.68 3.99 1qxfA10 ASP 12 H 0.01 0.07 0.05 -0.55 8.40 7.98 1qxfA10 ASP 12 HA 0.00 0.24 0.64 -0.75 4.63 4.75 1qxfA10 ASP 12 HB3 0.00 -0.01 -0.06 -0.04 2.70 2.59 1qxfA10 ASP 12 HB2 0.00 -0.02 0.15 -0.04 2.71 2.81 1qxfA10 CYS 13 H 0.02 -0.06 -0.06 -0.55 8.50 7.85 1qxfA10 CYS 13 HA 0.02 0.17 0.49 -0.75 4.58 4.51 1qxfA10 CYS 13 HB3 0.06 -0.08 0.03 -0.04 2.97 2.94 1qxfA10 CYS 13 HB2 0.02 -0.06 0.14 -0.04 2.97 3.03 1qxfA10 GLU 14 H 0.02 0.07 -0.57 -0.55 8.60 7.58 1qxfA10 GLU 14 HA 0.01 0.22 0.28 -0.75 4.29 4.05 1qxfA10 GLU 14 HB3 0.01 -0.07 0.14 -0.04 1.99 2.03 1qxfA10 GLU 14 HG3 0.01 0.06 -0.23 -0.04 2.34 2.15 1qxfA10 GLU 14 HB2 0.03 0.21 -0.27 -0.04 2.09 2.02 1qxfA10 GLU 14 HG2 0.01 0.11 -0.05 -0.04 2.34 2.36 1qxfA10 HIS 15 H 0.11 -0.19 -0.60 -0.55 8.41 7.17 1qxfA10 HIS 15 HA -0.01 0.23 0.80 -0.75 4.63 4.90 1qxfA10 HIS 15 HB3 -0.01 -0.15 -0.04 -0.04 3.20 2.95 1qxfA10 HIS 15 HD2 -0.01 0.04 0.02 -0.04 6.97 6.98 1qxfA10 HIS 15 HE1 -0.01 -0.00 0.06 -0.04 7.75 7.75 1qxfA10 HIS 15 HB2 -0.01 0.12 -0.05 -0.04 3.26 3.28 1qxfA10 GLU 16 H -0.68 0.16 0.17 -0.55 8.60 7.70 1qxfA10 GLU 16 HA -0.06 0.11 0.87 -0.75 4.29 4.46 1qxfA10 GLU 16 HB3 -0.09 0.04 -0.01 -0.04 1.99 1.89 1qxfA10 GLU 16 HG3 -0.14 -0.01 -0.09 -0.04 2.34 2.06 1qxfA10 GLU 16 HB2 -0.23 -0.03 0.11 -0.04 2.09 1.90 1qxfA10 GLU 16 HG2 -0.08 0.04 -0.09 -0.04 2.34 2.17 1qxfA10 GLN 17 H -0.01 1.26 0.54 -0.55 8.47 9.70 1qxfA10 GLN 17 HA 0.03 0.13 0.78 -0.75 4.36 4.55 1qxfA10 GLN 17 HB3 -0.00 0.01 -0.18 -0.04 2.02 1.80 1qxfA10 GLN 17 HG3 0.08 -0.12 -0.13 -0.04 2.39 2.17 1qxfA10 GLN 17 HE21 0.00 -0.07 -0.09 -0.04 6.97 6.77 1qxfA10 GLN 17 HE22 -0.02 0.11 -0.04 -0.04 7.69 7.71 1qxfA10 GLN 17 HB2 0.04 -0.06 -0.18 -0.04 2.15 1.90 1qxfA10 GLN 17 HG2 0.10 0.18 0.14 -0.04 2.40 2.77 1qxfA10 VAL 18 H -0.03 0.20 0.16 -0.55 8.24 8.01 1qxfA10 VAL 18 HA -0.04 0.16 1.18 -0.75 4.13 4.68 1qxfA10 VAL 18 HB -0.06 0.00 0.15 -0.04 2.12 2.17 1qxfA10 VAL 18 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.78 1qxfA10 VAL 18 HG23 -0.03 -0.00 -0.13 -0.04 0.95 0.75 1qxfA10 ILE 19 H -0.06 0.45 0.29 -0.55 8.25 8.38 1qxfA10 ILE 19 HA -0.38 0.16 0.87 -0.75 4.18 4.08 1qxfA10 ILE 19 HB -0.07 -0.01 0.06 -0.04 1.89 1.82 1qxfA10 ILE 19 HG13 -0.03 0.06 -0.16 -0.04 1.21 1.05 1qxfA10 ILE 19 HG23 -0.07 -0.03 -0.35 -0.04 0.93 0.44 1qxfA10 ILE 19 HD13 0.01 -0.00 -0.18 -0.04 0.88 0.66 1qxfA10 ILE 19 HG12 -0.03 -0.06 -0.18 -0.04 1.49 1.18 1qxfA10 PHE 20 H -0.25 0.08 0.11 -0.55 8.34 7.74 1qxfA10 PHE 20 HA 0.07 0.19 0.57 -0.75 4.62 4.69 1qxfA10 PHE 20 HB3 0.07 0.02 -0.06 -0.04 3.06 3.04 1qxfA10 PHE 20 HD2 0.05 0.02 -0.03 -0.04 7.28 7.28 1qxfA10 PHE 20 HE2 0.04 0.02 -0.04 -0.04 7.38 7.36 1qxfA10 PHE 20 HZ 0.03 0.02 -0.02 -0.04 7.32 7.30 1qxfA10 PHE 20 HB2 0.05 -0.02 -0.05 -0.04 3.15 3.09 1qxfA10 ASP 21 H 0.21 0.32 0.15 -0.55 8.40 8.54 1qxfA10 ASP 21 HA 0.08 0.14 0.52 -0.75 4.63 4.61 1qxfA10 ASP 21 HB3 0.08 0.01 -0.01 -0.04 2.70 2.74 1qxfA10 ASP 21 HB2 0.07 0.04 0.13 -0.04 2.71 2.90 1qxfA10 HIS 22 H 0.24 -0.09 -0.60 -0.55 8.41 7.42 1qxfA10 HIS 22 HA 0.05 0.15 0.52 -0.75 4.63 4.59 1qxfA10 HIS 22 HB3 0.02 -0.08 0.11 -0.04 3.20 3.20 1qxfA10 HIS 22 HD2 0.01 0.07 -0.12 -0.04 6.97 6.88 1qxfA10 HIS 22 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 1qxfA10 HIS 22 HB2 0.04 0.03 -0.31 -0.04 3.26 2.98 1qxfA10 PRO 23 HA 0.13 0.06 0.50 -0.51 4.44 4.62 1qxfA10 PRO 23 HB3 0.30 -0.07 0.07 -0.04 2.02 2.28 1qxfA10 PRO 23 HG3 0.12 0.08 -0.09 -0.04 2.03 2.10 1qxfA10 PRO 23 HD3 0.13 0.19 -0.37 -0.04 3.65 3.55 1qxfA10 PRO 23 HB2 0.13 0.17 -0.02 -0.04 2.28 2.51 1qxfA10 PRO 23 HG2 0.07 0.03 -0.21 -0.04 2.03 1.87 1qxfA10 PRO 23 HD2 0.02 0.12 -0.10 -0.04 3.68 3.68 1qxfA10 SER 24 H 0.07 -0.05 0.20 -0.55 8.46 8.14 1qxfA10 SER 24 HA 0.06 0.30 0.96 -0.75 4.49 5.06 1qxfA10 SER 24 HB3 0.03 -0.01 -0.02 -0.04 3.93 3.88 1qxfA10 SER 24 HB2 0.02 -0.02 0.06 -0.04 3.95 3.97 1qxfA10 THR 25 H 0.07 -0.07 0.16 -0.55 8.28 7.89 1qxfA10 THR 25 HA 0.03 0.20 0.89 -0.75 4.39 4.76 1qxfA10 THR 25 HB 0.04 0.11 0.07 -0.04 4.32 4.50 1qxfA10 THR 25 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 1qxfA10 ILE 26 H 0.03 0.11 0.15 -0.55 8.25 7.98 1qxfA10 ILE 26 HA 0.02 0.07 0.52 -0.75 4.18 4.04 1qxfA10 ILE 26 HB 0.02 -0.00 0.09 -0.04 1.89 1.95 1qxfA10 ILE 26 HG13 0.02 -0.04 0.12 -0.04 1.21 1.27 1qxfA10 ILE 26 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 1qxfA10 ILE 26 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 1qxfA10 ILE 26 HG12 0.01 -0.02 0.07 -0.04 1.49 1.51 1qxfA10 VAL 27 H 0.02 0.52 0.35 -0.55 8.24 8.58 1qxfA10 VAL 27 HA 0.02 0.15 0.84 -0.75 4.13 4.39 1qxfA10 VAL 27 HB 0.01 -0.11 0.28 -0.04 2.12 2.25 1qxfA10 VAL 27 HG13 -0.00 0.00 -0.12 -0.04 0.97 0.81 1qxfA10 VAL 27 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 1qxfA10 LYS 28 H 0.01 0.27 0.09 -0.55 8.42 8.24 1qxfA10 LYS 28 HA 0.00 0.16 0.70 -0.75 4.32 4.42 1qxfA10 LYS 28 HB3 0.00 0.06 -0.20 -0.04 1.79 1.61 1qxfA10 LYS 28 HG3 0.01 -0.05 -0.30 -0.04 1.46 1.08 1qxfA10 LYS 28 HD3 0.00 0.34 0.01 -0.04 1.68 2.00 1qxfA10 LYS 28 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 1qxfA10 LYS 28 HB2 0.01 0.02 -0.04 -0.04 1.87 1.81 1qxfA10 LYS 28 HG2 0.00 -0.03 -0.29 -0.04 1.46 1.10 1qxfA10 LYS 28 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.60 1qxfA10 LYS 28 HE2 0.00 -0.06 -0.06 -0.04 2.99 2.84 1qxfA10 CYS 29 H -0.00 0.70 0.06 -0.55 8.50 8.71 1qxfA10 CYS 29 HA -0.01 0.06 0.37 -0.75 4.58 4.25 1qxfA10 CYS 29 HB3 -0.01 -0.50 0.27 -0.04 2.97 2.69 1qxfA10 CYS 29 HB2 -0.00 0.32 0.23 -0.04 2.97 3.49 1qxfA10 ILE 30 H -0.02 0.15 0.18 -0.55 8.25 8.01 1qxfA10 ILE 30 HA -0.02 0.16 0.32 -0.75 4.18 3.89 1qxfA10 ILE 30 HB -0.03 0.05 0.11 -0.04 1.89 1.98 1qxfA10 ILE 30 HG13 -0.07 -0.05 -0.10 -0.04 1.21 0.95 1qxfA10 ILE 30 HG23 -0.01 0.01 0.06 -0.04 0.93 0.95 1qxfA10 ILE 30 HD13 -0.03 0.02 -0.01 -0.04 0.88 0.81 1qxfA10 ILE 30 HG12 -0.02 -0.03 0.06 -0.04 1.49 1.46 1qxfA10 ILE 31 H -0.05 -0.20 -0.62 -0.55 8.25 6.84 1qxfA10 ILE 31 HA -0.09 0.19 0.51 -0.75 4.18 4.03 1qxfA10 ILE 31 HB -0.05 -0.25 0.14 -0.04 1.89 1.69 1qxfA10 ILE 31 HG13 -0.20 0.06 -0.00 -0.04 1.21 1.02 1qxfA10 ILE 31 HG23 -0.08 0.03 -0.03 -0.04 0.93 0.81 1qxfA10 ILE 31 HD13 -0.29 0.02 -0.20 -0.04 0.88 0.36 1qxfA10 ILE 31 HG12 -0.09 -0.12 -0.00 -0.04 1.49 1.23 1qxfA10 CYS 32 H -0.03 -0.15 0.06 -0.55 8.50 7.83 1qxfA10 CYS 32 HA -0.02 0.26 0.77 -0.75 4.58 4.84 1qxfA10 CYS 32 HB3 -0.01 -0.17 0.11 -0.04 2.97 2.85 1qxfA10 CYS 32 HB2 -0.02 0.04 0.02 -0.04 2.97 2.98 1qxfA10 GLY 33 H -0.01 -0.37 0.18 -0.55 8.43 7.68 1qxfA10 GLY 33 HA2 -0.01 0.25 0.17 -0.51 4.01 3.91 1qxfA10 GLY 33 HA3 -0.01 0.23 0.82 -0.51 4.01 4.54 1qxfA10 ARG 34 H -0.01 -0.17 0.24 -0.55 8.46 7.97 1qxfA10 ARG 34 HA -0.00 0.25 0.75 -0.75 4.34 4.58 1qxfA10 ARG 34 HB3 -0.00 -0.08 0.12 -0.04 1.80 1.80 1qxfA10 ARG 34 HG3 0.00 0.36 -0.38 -0.04 1.67 1.61 1qxfA10 ARG 34 HD3 0.00 -0.01 0.04 -0.04 3.22 3.21 1qxfA10 ARG 34 HB2 -0.00 0.10 0.10 -0.04 1.90 2.06 1qxfA10 ARG 34 HG2 0.00 -0.19 -0.12 -0.04 1.67 1.32 1qxfA10 ARG 34 HD2 0.00 -0.13 0.03 -0.04 3.22 3.08 1qxfA10 THR 35 H 0.00 0.16 0.18 -0.55 8.28 8.08 1qxfA10 THR 35 HA 0.00 0.21 0.58 -0.75 4.39 4.42 1qxfA10 THR 35 HB 0.00 0.02 0.11 -0.04 4.32 4.41 1qxfA10 THR 35 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 1qxfA10 VAL 36 H 0.00 0.45 0.34 -0.55 8.24 8.49 1qxfA10 VAL 36 HA 0.00 0.23 0.87 -0.75 4.13 4.47 1qxfA10 VAL 36 HB -0.00 -0.02 -0.12 -0.04 2.12 1.95 1qxfA10 VAL 36 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 1qxfA10 VAL 36 HG23 -0.00 0.00 -0.21 -0.04 0.95 0.71 1qxfA10 ALA 37 H 0.00 0.27 0.25 -0.55 8.40 8.38 1qxfA10 ALA 37 HA -0.00 0.01 0.71 -0.75 4.34 4.30 1qxfA10 ALA 37 HB3 0.01 0.05 -0.12 -0.04 1.41 1.31 1qxfA10 GLU 38 H -0.00 0.52 0.26 -0.55 8.60 8.83 1qxfA10 GLU 38 HA 0.01 0.15 1.06 -0.75 4.29 4.75 1qxfA10 GLU 38 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.91 1qxfA10 GLU 38 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.25 1qxfA10 GLU 38 HB2 -0.00 0.01 0.02 -0.04 2.09 2.09 1qxfA10 GLU 38 HG2 0.01 -0.01 0.11 -0.04 2.34 2.41 1qxfA10 PRO 39 HA -0.03 0.12 0.39 -0.51 4.44 4.42 1qxfA10 PRO 39 HB3 0.02 0.18 -0.30 -0.04 2.02 1.88 1qxfA10 PRO 39 HG3 0.03 0.05 -0.75 -0.04 2.03 1.32 1qxfA10 PRO 39 HD3 0.02 0.14 0.03 -0.04 3.65 3.80 1qxfA10 PRO 39 HB2 0.01 -0.02 -0.15 -0.04 2.28 2.08 1qxfA10 PRO 39 HG2 0.02 -0.01 -0.18 -0.04 2.03 1.82 1qxfA10 PRO 39 HD2 0.01 0.01 0.11 -0.04 3.68 3.77 1qxfA10 THR 40 H -0.00 -0.05 -0.35 -0.55 8.28 7.33 1qxfA10 THR 40 HA -0.00 -0.07 0.21 -0.75 4.39 3.77 1qxfA10 THR 40 HB -0.01 -0.08 -0.10 -0.04 4.32 4.08 1qxfA10 THR 40 HG23 -0.02 0.02 -0.36 -0.04 1.22 0.82 1qxfA10 GLY 41 H 0.00 -0.07 -0.36 -0.55 8.43 7.45 1qxfA10 GLY 41 HA2 0.01 -0.05 0.28 -0.51 4.01 3.73 1qxfA10 GLY 41 HA3 0.00 -0.03 0.29 -0.51 4.01 3.76 1qxfA10 GLY 42 H 0.01 0.09 -0.02 -0.55 8.43 7.97 1qxfA10 GLY 42 HA2 0.04 -0.08 0.28 -0.51 4.01 3.73 1qxfA10 GLY 42 HA3 0.01 0.12 0.94 -0.51 4.01 4.57 1qxfA10 LYS 43 H -0.03 0.06 0.11 -0.55 8.42 8.01 1qxfA10 LYS 43 HA -0.36 -0.03 0.39 -0.75 4.32 3.57 1qxfA10 LYS 43 HB3 -0.05 -0.05 0.12 -0.04 1.79 1.77 1qxfA10 LYS 43 HG3 -0.04 -0.01 -0.14 -0.04 1.46 1.23 1qxfA10 LYS 43 HD3 -0.01 0.03 0.06 -0.04 1.68 1.72 1qxfA10 LYS 43 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1qxfA10 LYS 43 HB2 -0.09 0.04 0.02 -0.04 1.87 1.79 1qxfA10 LYS 43 HG2 -0.04 0.08 0.02 -0.04 1.46 1.48 1qxfA10 LYS 43 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 1qxfA10 LYS 43 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.89 1qxfA10 GLY 44 H -0.41 0.10 0.21 -0.55 8.43 7.78 1qxfA10 GLY 44 HA2 -0.08 0.13 0.71 -0.51 4.01 4.27 1qxfA10 GLY 44 HA3 -0.11 -0.04 0.19 -0.51 4.01 3.53 1qxfA10 ASN 45 H -0.03 0.55 0.16 -0.55 8.53 8.66 1qxfA10 ASN 45 HA -0.03 0.20 0.98 -0.75 4.76 5.16 1qxfA10 ASN 45 HB3 -0.02 -0.07 -0.11 -0.04 2.79 2.55 1qxfA10 ASN 45 HD21 -0.01 -0.04 -0.10 -0.04 7.03 6.84 1qxfA10 ASN 45 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.62 1qxfA10 ASN 45 HB2 -0.02 0.08 -0.06 -0.04 2.88 2.83 1qxfA10 ILE 46 H -0.01 0.21 0.11 -0.55 8.25 8.00 1qxfA10 ILE 46 HA -0.00 0.02 0.77 -0.75 4.18 4.21 1qxfA10 ILE 46 HB -0.02 0.03 0.16 -0.04 1.89 2.03 1qxfA10 ILE 46 HG13 0.00 -0.01 -0.22 -0.04 1.21 0.94 1qxfA10 ILE 46 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.78 1qxfA10 ILE 46 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.81 1qxfA10 ILE 46 HG12 -0.00 -0.01 -0.14 -0.04 1.49 1.30 1qxfA10 LYS 47 H -0.00 0.28 0.35 -0.55 8.42 8.49 1qxfA10 LYS 47 HA -0.01 0.16 0.72 -0.75 4.32 4.43 1qxfA10 LYS 47 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.82 1qxfA10 LYS 47 HG3 -0.00 -0.16 -0.06 -0.04 1.46 1.20 1qxfA10 LYS 47 HD3 -0.00 0.04 -0.07 -0.04 1.68 1.61 1qxfA10 LYS 47 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.93 1qxfA10 LYS 47 HB2 -0.00 0.00 -0.04 -0.04 1.87 1.79 1qxfA10 LYS 47 HG2 -0.01 0.04 -0.28 -0.04 1.46 1.17 1qxfA10 LYS 47 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 1qxfA10 LYS 47 HE2 -0.01 0.06 -0.05 -0.04 2.99 2.95 1qxfA10 ALA 48 H -0.01 0.25 -0.57 -0.55 8.40 7.52 1qxfA10 ALA 48 HA -0.01 0.11 0.76 -0.75 4.34 4.45 1qxfA10 ALA 48 HB3 -0.01 0.07 -0.07 -0.04 1.41 1.36 1qxfA10 GLU 49 H -0.01 0.22 0.18 -0.55 8.60 8.44 1qxfA10 GLU 49 HA -0.02 0.08 0.57 -0.75 4.29 4.17 1qxfA10 GLU 49 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 1qxfA10 GLU 49 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.31 1qxfA10 GLU 49 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.12 1qxfA10 GLU 49 HG2 -0.02 0.01 -0.31 -0.04 2.34 1.98 1qxfA10 ILE 50 H -0.03 0.18 0.26 -0.55 8.25 8.11 1qxfA10 ILE 50 HA -0.03 -0.00 0.72 -0.75 4.18 4.11 1qxfA10 ILE 50 HB -0.05 0.01 0.08 -0.04 1.89 1.89 1qxfA10 ILE 50 HG13 -0.03 0.11 0.12 -0.04 1.21 1.37 1qxfA10 ILE 50 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.68 1qxfA10 ILE 50 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 1qxfA10 ILE 50 HG12 -0.03 -0.06 -0.12 -0.04 1.49 1.24 1qxfA10 ILE 51 H -0.04 0.45 0.36 -0.55 8.25 8.47 1qxfA10 ILE 51 HA -0.03 0.13 0.71 -0.75 4.18 4.24 1qxfA10 ILE 51 HB -0.03 0.05 0.09 -0.04 1.89 1.97 1qxfA10 ILE 51 HG13 -0.02 0.02 -0.07 -0.04 1.21 1.10 1qxfA10 ILE 51 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 1qxfA10 ILE 51 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.59 1qxfA10 ILE 51 HG12 -0.03 -0.03 -0.08 -0.04 1.49 1.31 1qxfA10 GLU 52 H -0.04 0.38 0.29 -0.55 8.60 8.68 1qxfA10 GLU 52 HA -0.14 0.06 0.27 -0.75 4.29 3.73 1qxfA10 GLU 52 HB3 0.06 0.02 0.12 -0.04 1.99 2.15 1qxfA10 GLU 52 HG3 0.02 -0.00 0.13 -0.04 2.34 2.44 1qxfA10 GLU 52 HB2 0.01 -0.01 -0.44 -0.04 2.09 1.60 1qxfA10 GLU 52 HG2 -0.03 0.08 0.26 -0.04 2.34 2.61 1qxfA10 TYR 53 H 0.13 0.15 0.17 -0.55 8.29 8.18 1qxfA10 TYR 53 HA 0.18 0.07 0.65 -0.75 4.56 4.70 1qxfA10 TYR 53 HB3 0.34 0.14 0.04 -0.04 2.98 3.46 1qxfA10 TYR 53 HD2 0.03 0.16 0.13 -0.04 7.15 7.43 1qxfA10 TYR 53 HE2 -0.04 -0.00 0.00 -0.04 6.85 6.77 1qxfA10 TYR 53 HB2 0.12 -0.03 0.16 -0.04 3.06 3.26 1qxfA10 VAL 54 H 0.49 0.14 0.01 -0.55 8.24 8.33 1qxfA10 VAL 54 HA 0.01 0.19 0.63 -0.75 4.13 4.21 1qxfA10 VAL 54 HB -0.20 -0.04 -0.04 -0.04 2.12 1.79 1qxfA10 VAL 54 HG13 -0.04 -0.00 0.02 -0.04 0.97 0.90 1qxfA10 VAL 54 HG23 0.16 0.01 -0.22 -0.04 0.95 0.86 1qxfA10 ASP 55 H -0.15 0.11 0.13 -0.55 8.40 7.95 1qxfA10 ASP 55 HA -0.22 0.24 0.68 -0.75 4.63 4.58 1qxfA10 ASP 55 HB3 -0.10 0.01 -0.04 -0.04 2.70 2.52 1qxfA10 ASP 55 HB2 -0.08 -0.02 0.09 -0.04 2.71 2.66 1qxfA10 GLN 56 H -0.32 -0.05 -0.11 -0.55 8.47 7.44 1qxfA10 GLN 56 HA -0.17 0.10 0.53 -0.75 4.36 4.07 1qxfA10 GLN 56 HB3 -0.09 0.10 0.03 -0.04 2.02 2.01 1qxfA10 GLN 56 HG3 -0.07 -0.02 0.01 -0.04 2.39 2.27 1qxfA10 GLN 56 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.84 1qxfA10 GLN 56 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.63 1qxfA10 GLN 56 HB2 -0.15 -0.10 0.11 -0.04 2.15 1.97 1qxfA10 GLN 56 HG2 -0.09 -0.03 -0.03 -0.04 2.40 2.21 1qxfA10 ILE 57 H -0.17 0.24 0.23 -0.55 8.25 8.00 1qxfA10 ILE 57 HA 0.12 0.05 0.40 -0.75 4.18 4.00 1qxfA10 ILE 57 HB 0.04 0.02 0.02 -0.04 1.89 1.93 1qxfA10 ILE 57 HG13 0.05 -0.02 0.04 -0.04 1.21 1.23 1qxfA10 ILE 57 HG23 0.23 0.01 0.06 -0.04 0.93 1.19 1qxfA10 ILE 57 HD13 -0.22 -0.04 -0.25 -0.04 0.88 0.33 1qxfA10 ILE 57 HG12 -0.08 0.12 0.15 -0.04 1.49 1.64 1qxfA10 GLU 58 H 0.22 0.11 0.04 -0.55 8.60 8.43 1qxfA10 GLU 58 HA 0.10 0.20 0.37 -0.75 4.29 4.21 1qxfA10 GLU 58 HB3 0.02 0.01 0.06 -0.04 1.99 2.05 1qxfA10 GLU 58 HG3 0.07 0.01 0.01 -0.04 2.34 2.39 1qxfA10 GLU 58 HB2 0.12 0.03 0.06 -0.04 2.09 2.26 1qxfA10 GLU 58 HG2 -0.01 -0.00 0.00 -0.04 2.34 2.29