============================================================================= 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 10.036 -8.628 -9.910 -99.200 -91.000 PHE 5 1.000 8.727 3.568 -7.623 -99.200 -91.000 HIS 15 0.900 2.949 7.127 9.609 -99.200 -91.000 PHE 20 1.000 7.297 -4.234 -1.817 -99.200 -91.000 HIS 22 0.900 2.587 -9.853 -7.086 -99.200 -91.000 TYR 53 0.840 2.872 5.374 -10.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qxfA7 MET 1 HA 0.02 -0.10 0.22 -0.75 4.52 3.91 1qxfA7 MET 1 HB3 -0.03 0.10 -0.15 -0.04 2.03 1.91 1qxfA7 MET 1 HG3 -0.00 0.01 0.06 -0.04 2.56 2.59 1qxfA7 MET 1 HE3 0.03 -0.02 0.01 -0.04 2.10 2.07 1qxfA7 MET 1 HB2 -0.00 -0.04 0.04 -0.04 2.15 2.11 1qxfA7 MET 1 HG2 0.01 -0.08 0.02 -0.04 2.63 2.54 1qxfA7 HIS 2 H 0.03 0.08 0.11 -0.55 8.41 8.08 1qxfA7 HIS 2 HA -0.01 0.10 0.77 -0.75 4.63 4.74 1qxfA7 HIS 2 HB3 -0.00 -0.01 0.07 -0.04 3.20 3.22 1qxfA7 HIS 2 HD2 0.04 -0.00 -0.19 -0.04 6.97 6.77 1qxfA7 HIS 2 HE1 -0.03 -0.01 0.02 -0.04 7.75 7.68 1qxfA7 HIS 2 HB2 0.00 -0.02 0.07 -0.04 3.26 3.28 1qxfA7 SER 3 H 0.05 0.08 0.10 -0.55 8.46 8.14 1qxfA7 SER 3 HA 0.04 -0.04 0.40 -0.75 4.49 4.14 1qxfA7 SER 3 HB3 -0.17 0.13 0.24 -0.04 3.93 4.09 1qxfA7 SER 3 HB2 0.06 -0.06 -0.34 -0.04 3.95 3.56 1qxfA7 ARG 4 H 0.00 0.07 0.12 -0.55 8.46 8.11 1qxfA7 ARG 4 HA -0.24 0.24 0.78 -0.75 4.34 4.37 1qxfA7 ARG 4 HB3 -0.09 0.10 -0.00 -0.04 1.80 1.77 1qxfA7 ARG 4 HG3 -0.31 0.08 -0.03 -0.04 1.67 1.36 1qxfA7 ARG 4 HD3 -0.25 -0.00 0.01 -0.04 3.22 2.94 1qxfA7 ARG 4 HB2 -0.05 -0.04 0.08 -0.04 1.90 1.86 1qxfA7 ARG 4 HG2 -0.65 -0.01 0.08 -0.04 1.67 1.04 1qxfA7 ARG 4 HD2 -0.07 -0.03 0.01 -0.04 3.22 3.09 1qxfA7 PHE 5 H -1.03 0.14 0.14 -0.55 8.34 7.04 1qxfA7 PHE 5 HA 0.13 0.19 0.82 -0.75 4.62 5.00 1qxfA7 PHE 5 HB3 0.10 0.14 -0.03 -0.04 3.06 3.23 1qxfA7 PHE 5 HD2 0.13 -0.12 -0.04 -0.04 7.28 7.20 1qxfA7 PHE 5 HE2 0.07 -0.05 -0.04 -0.04 7.38 7.32 1qxfA7 PHE 5 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 1qxfA7 PHE 5 HB2 0.06 -0.09 -0.07 -0.04 3.15 3.01 1qxfA7 VAL 6 H 0.14 0.44 0.21 -0.55 8.24 8.48 1qxfA7 VAL 6 HA 0.05 0.06 0.83 -0.75 4.13 4.31 1qxfA7 VAL 6 HB -0.14 0.02 -0.02 -0.04 2.12 1.93 1qxfA7 VAL 6 HG13 0.01 0.05 -0.38 -0.04 0.97 0.61 1qxfA7 VAL 6 HG23 -0.02 0.05 -0.17 -0.04 0.95 0.77 1qxfA7 LYS 7 H 0.00 0.63 0.34 -0.55 8.42 8.84 1qxfA7 LYS 7 HA -0.03 0.10 0.98 -0.75 4.32 4.62 1qxfA7 LYS 7 HB3 -0.00 0.13 0.04 -0.04 1.79 1.92 1qxfA7 LYS 7 HG3 -0.04 0.14 -0.11 -0.04 1.46 1.41 1qxfA7 LYS 7 HD3 -0.04 0.00 -0.10 -0.04 1.68 1.51 1qxfA7 LYS 7 HE3 -0.04 -0.07 -0.06 -0.04 2.99 2.78 1qxfA7 LYS 7 HB2 -0.02 -0.09 0.01 -0.04 1.87 1.74 1qxfA7 LYS 7 HG2 -0.03 -0.11 -0.22 -0.04 1.46 1.06 1qxfA7 LYS 7 HD2 -0.02 0.02 -0.10 -0.04 1.69 1.55 1qxfA7 LYS 7 HE2 -0.05 0.02 -0.12 -0.04 2.99 2.80 1qxfA7 VAL 8 H -0.04 0.72 0.53 -0.55 8.24 8.91 1qxfA7 VAL 8 HA -0.03 0.09 1.03 -0.75 4.13 4.47 1qxfA7 VAL 8 HB -0.02 0.00 -0.12 -0.04 2.12 1.94 1qxfA7 VAL 8 HG13 -0.03 0.00 -0.23 -0.04 0.97 0.67 1qxfA7 VAL 8 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 1qxfA7 LYS 9 H -0.02 0.57 0.16 -0.55 8.42 8.57 1qxfA7 LYS 9 HA -0.01 0.08 1.06 -0.75 4.32 4.70 1qxfA7 LYS 9 HB3 -0.03 0.08 -0.04 -0.04 1.79 1.76 1qxfA7 LYS 9 HG3 -0.01 0.13 -0.50 -0.04 1.46 1.04 1qxfA7 LYS 9 HD3 -0.04 -0.06 -0.18 -0.04 1.68 1.36 1qxfA7 LYS 9 HE3 -0.01 0.09 -0.04 -0.04 2.99 2.99 1qxfA7 LYS 9 HB2 -0.04 -0.07 -0.15 -0.04 1.87 1.57 1qxfA7 LYS 9 HG2 -0.01 -0.05 -0.44 -0.04 1.46 0.91 1qxfA7 LYS 9 HD2 -0.06 0.01 -0.39 -0.04 1.69 1.20 1qxfA7 LYS 9 HE2 -0.02 -0.07 -0.12 -0.04 2.99 2.75 1qxfA7 CYS 10 H 0.02 0.78 0.26 -0.55 8.50 9.01 1qxfA7 CYS 10 HA 0.01 0.17 0.57 -0.75 4.58 4.58 1qxfA7 CYS 10 HB3 0.04 -0.26 0.17 -0.04 2.97 2.88 1qxfA7 CYS 10 HB2 0.03 0.10 0.13 -0.04 2.97 3.20 1qxfA7 PRO 11 HA 0.00 0.19 0.55 -0.51 4.44 4.68 1qxfA7 PRO 11 HB3 -0.00 0.04 0.15 -0.04 2.02 2.17 1qxfA7 PRO 11 HG3 -0.00 0.10 0.25 -0.04 2.03 2.34 1qxfA7 PRO 11 HD3 0.00 0.22 0.46 -0.04 3.65 4.28 1qxfA7 PRO 11 HB2 0.00 0.07 0.04 -0.04 2.28 2.35 1qxfA7 PRO 11 HG2 0.00 0.06 0.19 -0.04 2.03 2.25 1qxfA7 PRO 11 HD2 0.00 0.01 0.34 -0.04 3.68 3.99 1qxfA7 ASP 12 H 0.01 0.07 0.05 -0.55 8.40 7.98 1qxfA7 ASP 12 HA 0.00 0.23 0.62 -0.75 4.63 4.73 1qxfA7 ASP 12 HB3 0.00 0.06 0.05 -0.04 2.70 2.77 1qxfA7 ASP 12 HB2 0.00 -0.10 0.06 -0.04 2.71 2.64 1qxfA7 CYS 13 H 0.01 -0.07 -0.08 -0.55 8.50 7.81 1qxfA7 CYS 13 HA 0.02 0.18 0.51 -0.75 4.58 4.53 1qxfA7 CYS 13 HB3 0.06 -0.08 0.04 -0.04 2.97 2.95 1qxfA7 CYS 13 HB2 0.02 -0.07 0.14 -0.04 2.97 3.02 1qxfA7 GLU 14 H 0.02 0.09 -0.52 -0.55 8.60 7.65 1qxfA7 GLU 14 HA 0.01 0.20 0.29 -0.75 4.29 4.04 1qxfA7 GLU 14 HB3 0.01 -0.07 0.13 -0.04 1.99 2.02 1qxfA7 GLU 14 HG3 0.01 0.10 -0.48 -0.04 2.34 1.93 1qxfA7 GLU 14 HB2 0.03 0.22 -0.02 -0.04 2.09 2.28 1qxfA7 GLU 14 HG2 0.01 0.14 -0.11 -0.04 2.34 2.33 1qxfA7 HIS 15 H 0.10 -0.19 -0.56 -0.55 8.41 7.22 1qxfA7 HIS 15 HA -0.01 0.23 0.80 -0.75 4.63 4.89 1qxfA7 HIS 15 HB3 -0.01 -0.14 -0.04 -0.04 3.20 2.96 1qxfA7 HIS 15 HD2 -0.01 0.04 0.02 -0.04 6.97 6.97 1qxfA7 HIS 15 HE1 -0.02 0.01 0.06 -0.04 7.75 7.75 1qxfA7 HIS 15 HB2 -0.01 0.11 -0.05 -0.04 3.26 3.27 1qxfA7 GLU 16 H -0.62 0.16 0.18 -0.55 8.60 7.77 1qxfA7 GLU 16 HA -0.06 0.11 0.87 -0.75 4.29 4.46 1qxfA7 GLU 16 HB3 -0.09 0.05 -0.01 -0.04 1.99 1.90 1qxfA7 GLU 16 HG3 -0.14 -0.01 -0.08 -0.04 2.34 2.07 1qxfA7 GLU 16 HB2 -0.22 -0.03 0.11 -0.04 2.09 1.92 1qxfA7 GLU 16 HG2 -0.08 0.03 -0.10 -0.04 2.34 2.16 1qxfA7 GLN 17 H -0.02 1.30 0.59 -0.55 8.47 9.79 1qxfA7 GLN 17 HA 0.02 0.15 0.81 -0.75 4.36 4.58 1qxfA7 GLN 17 HB3 -0.02 0.01 -0.16 -0.04 2.02 1.82 1qxfA7 GLN 17 HG3 0.05 -0.15 -0.10 -0.04 2.39 2.14 1qxfA7 GLN 17 HE21 -0.01 -0.11 -0.07 -0.04 6.97 6.74 1qxfA7 GLN 17 HE22 -0.03 0.09 -0.03 -0.04 7.69 7.69 1qxfA7 GLN 17 HB2 0.02 -0.07 -0.16 -0.04 2.15 1.90 1qxfA7 GLN 17 HG2 0.09 0.22 0.08 -0.04 2.40 2.75 1qxfA7 VAL 18 H -0.05 0.22 0.15 -0.55 8.24 8.00 1qxfA7 VAL 18 HA -0.07 0.16 1.18 -0.75 4.13 4.65 1qxfA7 VAL 18 HB -0.09 0.01 0.16 -0.04 2.12 2.16 1qxfA7 VAL 18 HG13 -0.09 0.02 -0.12 -0.04 0.97 0.74 1qxfA7 VAL 18 HG23 -0.05 -0.02 -0.12 -0.04 0.95 0.71 1qxfA7 ILE 19 H -0.10 0.44 0.30 -0.55 8.25 8.34 1qxfA7 ILE 19 HA -0.42 0.19 0.90 -0.75 4.18 4.09 1qxfA7 ILE 19 HB -0.08 0.01 0.07 -0.04 1.89 1.85 1qxfA7 ILE 19 HG13 -0.05 0.07 -0.09 -0.04 1.21 1.10 1qxfA7 ILE 19 HG23 -0.08 0.01 -0.26 -0.04 0.93 0.55 1qxfA7 ILE 19 HD13 0.00 0.02 -0.16 -0.04 0.88 0.70 1qxfA7 ILE 19 HG12 -0.04 -0.07 -0.16 -0.04 1.49 1.18 1qxfA7 PHE 20 H -0.18 0.11 0.12 -0.55 8.34 7.83 1qxfA7 PHE 20 HA 0.04 0.19 0.70 -0.75 4.62 4.80 1qxfA7 PHE 20 HB3 0.01 0.08 -0.05 -0.04 3.06 3.06 1qxfA7 PHE 20 HD2 0.01 0.02 -0.06 -0.04 7.28 7.22 1qxfA7 PHE 20 HE2 0.01 0.02 -0.06 -0.04 7.38 7.32 1qxfA7 PHE 20 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 1qxfA7 PHE 20 HB2 -0.01 -0.06 -0.08 -0.04 3.15 2.96 1qxfA7 ASP 21 H 0.19 0.31 0.11 -0.55 8.40 8.46 1qxfA7 ASP 21 HA 0.09 0.16 0.61 -0.75 4.63 4.74 1qxfA7 ASP 21 HB3 0.06 -0.03 0.05 -0.04 2.70 2.74 1qxfA7 ASP 21 HB2 0.06 0.03 0.21 -0.04 2.71 2.96 1qxfA7 HIS 22 H 0.19 0.08 -0.98 -0.55 8.41 7.16 1qxfA7 HIS 22 HA 0.05 0.15 0.16 -0.75 4.63 4.24 1qxfA7 HIS 22 HB3 0.05 -0.11 -0.24 -0.04 3.20 2.86 1qxfA7 HIS 22 HD2 0.06 -0.03 -0.03 -0.04 6.97 6.93 1qxfA7 HIS 22 HE1 0.01 -0.02 -0.10 -0.04 7.75 7.60 1qxfA7 HIS 22 HB2 0.04 0.24 0.31 -0.04 3.26 3.82 1qxfA7 PRO 23 HA 0.01 0.14 0.54 -0.51 4.44 4.62 1qxfA7 PRO 23 HB3 0.12 -0.01 0.05 -0.04 2.02 2.14 1qxfA7 PRO 23 HG3 0.07 0.08 -0.02 -0.04 2.03 2.12 1qxfA7 PRO 23 HD3 0.12 0.27 0.05 -0.04 3.65 4.06 1qxfA7 PRO 23 HB2 0.06 0.13 -0.05 -0.04 2.28 2.38 1qxfA7 PRO 23 HG2 0.06 0.01 -0.09 -0.04 2.03 1.96 1qxfA7 PRO 23 HD2 0.11 0.05 -0.08 -0.04 3.68 3.72 1qxfA7 SER 24 H 0.08 0.11 -0.17 -0.55 8.46 7.94 1qxfA7 SER 24 HA 0.09 -0.05 0.23 -0.75 4.49 4.00 1qxfA7 SER 24 HB3 0.00 0.08 0.25 -0.04 3.93 4.23 1qxfA7 SER 24 HB2 -0.02 0.08 -0.48 -0.04 3.95 3.48 1qxfA7 THR 25 H 0.02 0.20 -0.84 -0.55 8.28 7.11 1qxfA7 THR 25 HA 0.02 0.17 0.84 -0.75 4.39 4.66 1qxfA7 THR 25 HB 0.02 0.07 0.01 -0.04 4.32 4.38 1qxfA7 THR 25 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.12 1qxfA7 ILE 26 H 0.02 0.11 0.13 -0.55 8.25 7.96 1qxfA7 ILE 26 HA 0.02 0.08 0.51 -0.75 4.18 4.04 1qxfA7 ILE 26 HB 0.01 -0.00 0.09 -0.04 1.89 1.95 1qxfA7 ILE 26 HG13 0.01 -0.03 0.12 -0.04 1.21 1.27 1qxfA7 ILE 26 HG23 0.01 0.01 -0.04 -0.04 0.93 0.86 1qxfA7 ILE 26 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 1qxfA7 ILE 26 HG12 0.01 -0.01 0.07 -0.04 1.49 1.52 1qxfA7 VAL 27 H 0.02 0.56 0.34 -0.55 8.24 8.60 1qxfA7 VAL 27 HA 0.01 0.20 0.91 -0.75 4.13 4.49 1qxfA7 VAL 27 HB 0.01 -0.15 0.18 -0.04 2.12 2.12 1qxfA7 VAL 27 HG13 -0.00 0.00 -0.18 -0.04 0.97 0.75 1qxfA7 VAL 27 HG23 0.03 0.05 -0.16 -0.04 0.95 0.83 1qxfA7 LYS 28 H 0.00 0.26 0.07 -0.55 8.42 8.20 1qxfA7 LYS 28 HA 0.00 0.14 0.62 -0.75 4.32 4.32 1qxfA7 LYS 28 HB3 -0.00 0.08 -0.16 -0.04 1.79 1.66 1qxfA7 LYS 28 HG3 0.00 -0.10 -0.36 -0.04 1.46 0.96 1qxfA7 LYS 28 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 1qxfA7 LYS 28 HE3 0.01 0.03 -0.10 -0.04 2.99 2.89 1qxfA7 LYS 28 HB2 0.00 0.01 -0.02 -0.04 1.87 1.82 1qxfA7 LYS 28 HG2 0.00 0.24 -0.20 -0.04 1.46 1.46 1qxfA7 LYS 28 HD2 0.00 0.04 -0.05 -0.04 1.69 1.64 1qxfA7 LYS 28 HE2 0.01 -0.08 -0.22 -0.04 2.99 2.66 1qxfA7 CYS 29 H -0.00 0.73 0.09 -0.55 8.50 8.77 1qxfA7 CYS 29 HA -0.01 0.06 0.34 -0.75 4.58 4.21 1qxfA7 CYS 29 HB3 -0.01 -0.46 0.20 -0.04 2.97 2.66 1qxfA7 CYS 29 HB2 -0.00 0.28 0.22 -0.04 2.97 3.43 1qxfA7 ILE 30 H -0.02 0.12 0.15 -0.55 8.25 7.95 1qxfA7 ILE 30 HA -0.02 0.21 0.44 -0.75 4.18 4.06 1qxfA7 ILE 30 HB -0.03 0.05 0.10 -0.04 1.89 1.97 1qxfA7 ILE 30 HG13 -0.05 -0.13 0.01 -0.04 1.21 1.00 1qxfA7 ILE 30 HG23 -0.02 0.02 0.03 -0.04 0.93 0.92 1qxfA7 ILE 30 HD13 -0.04 0.02 -0.03 -0.04 0.88 0.79 1qxfA7 ILE 30 HG12 -0.02 -0.01 0.05 -0.04 1.49 1.47 1qxfA7 ILE 31 H -0.04 -0.18 -0.39 -0.55 8.25 7.09 1qxfA7 ILE 31 HA -0.08 0.21 0.55 -0.75 4.18 4.11 1qxfA7 ILE 31 HB -0.04 -0.26 0.16 -0.04 1.89 1.71 1qxfA7 ILE 31 HG13 -0.16 0.07 0.01 -0.04 1.21 1.08 1qxfA7 ILE 31 HG23 -0.07 0.04 -0.04 -0.04 0.93 0.82 1qxfA7 ILE 31 HD13 -0.24 0.00 -0.20 -0.04 0.88 0.40 1qxfA7 ILE 31 HG12 -0.07 -0.12 0.02 -0.04 1.49 1.27 1qxfA7 CYS 32 H -0.02 -0.13 0.04 -0.55 8.50 7.85 1qxfA7 CYS 32 HA -0.02 0.26 0.70 -0.75 4.58 4.77 1qxfA7 CYS 32 HB3 -0.01 -0.18 0.11 -0.04 2.97 2.85 1qxfA7 CYS 32 HB2 -0.01 0.05 0.03 -0.04 2.97 2.99 1qxfA7 GLY 33 H -0.01 -0.36 0.12 -0.55 8.43 7.64 1qxfA7 GLY 33 HA2 -0.01 0.37 0.16 -0.51 4.01 4.03 1qxfA7 GLY 33 HA3 -0.01 0.24 0.79 -0.51 4.01 4.52 1qxfA7 ARG 34 H -0.01 -0.17 0.23 -0.55 8.46 7.96 1qxfA7 ARG 34 HA -0.00 0.26 0.76 -0.75 4.34 4.60 1qxfA7 ARG 34 HB3 -0.00 -0.08 0.12 -0.04 1.80 1.80 1qxfA7 ARG 34 HG3 0.00 0.35 -0.39 -0.04 1.67 1.59 1qxfA7 ARG 34 HD3 0.00 0.00 0.03 -0.04 3.22 3.22 1qxfA7 ARG 34 HB2 -0.00 0.10 0.11 -0.04 1.90 2.07 1qxfA7 ARG 34 HG2 0.00 -0.19 -0.12 -0.04 1.67 1.33 1qxfA7 ARG 34 HD2 0.00 -0.13 0.03 -0.04 3.22 3.08 1qxfA7 THR 35 H 0.00 0.16 0.19 -0.55 8.28 8.08 1qxfA7 THR 35 HA 0.00 0.28 0.62 -0.75 4.39 4.54 1qxfA7 THR 35 HB 0.00 0.01 0.12 -0.04 4.32 4.41 1qxfA7 THR 35 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15 1qxfA7 VAL 36 H 0.00 0.55 0.38 -0.55 8.24 8.63 1qxfA7 VAL 36 HA 0.00 0.23 0.86 -0.75 4.13 4.47 1qxfA7 VAL 36 HB -0.00 -0.02 -0.07 -0.04 2.12 1.98 1qxfA7 VAL 36 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 1qxfA7 VAL 36 HG23 -0.00 0.02 -0.23 -0.04 0.95 0.70 1qxfA7 ALA 37 H 0.01 0.25 0.24 -0.55 8.40 8.35 1qxfA7 ALA 37 HA 0.01 -0.03 0.73 -0.75 4.34 4.30 1qxfA7 ALA 37 HB3 0.01 0.01 -0.09 -0.04 1.41 1.30 1qxfA7 GLU 38 H 0.02 0.46 0.25 -0.55 8.60 8.78 1qxfA7 GLU 38 HA 0.02 0.22 1.02 -0.75 4.29 4.79 1qxfA7 GLU 38 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.88 1qxfA7 GLU 38 HG3 0.01 -0.02 -0.06 -0.04 2.34 2.23 1qxfA7 GLU 38 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.05 1qxfA7 GLU 38 HG2 0.01 0.04 0.09 -0.04 2.34 2.44 1qxfA7 PRO 39 HA 0.04 -0.06 0.53 -0.51 4.44 4.44 1qxfA7 PRO 39 HB3 0.05 -0.12 -0.18 -0.04 2.02 1.72 1qxfA7 PRO 39 HG3 0.03 -0.07 -0.48 -0.04 2.03 1.47 1qxfA7 PRO 39 HD3 0.02 0.15 -0.09 -0.04 3.65 3.70 1qxfA7 PRO 39 HB2 0.04 0.07 0.18 -0.04 2.28 2.52 1qxfA7 PRO 39 HG2 0.02 0.04 0.00 -0.04 2.03 2.05 1qxfA7 PRO 39 HD2 0.02 0.10 0.04 -0.04 3.68 3.80 1qxfA7 THR 40 H 0.02 0.59 -0.02 -0.55 8.28 8.32 1qxfA7 THR 40 HA 0.01 0.09 0.34 -0.75 4.39 4.07 1qxfA7 THR 40 HB 0.01 -0.00 0.07 -0.04 4.32 4.35 1qxfA7 THR 40 HG23 0.01 0.00 0.06 -0.04 1.22 1.26 1qxfA7 GLY 41 H 0.03 -0.07 -0.32 -0.55 8.43 7.52 1qxfA7 GLY 41 HA2 0.02 0.11 0.17 -0.51 4.01 3.80 1qxfA7 GLY 41 HA3 0.01 0.23 0.74 -0.51 4.01 4.48 1qxfA7 GLY 42 H 0.00 0.21 0.06 -0.55 8.43 8.16 1qxfA7 GLY 42 HA2 -0.01 0.06 0.38 -0.51 4.01 3.93 1qxfA7 GLY 42 HA3 -0.00 0.08 0.37 -0.51 4.01 3.95 1qxfA7 LYS 43 H 0.02 0.45 0.25 -0.55 8.42 8.59 1qxfA7 LYS 43 HA 0.03 0.02 0.32 -0.75 4.32 3.94 1qxfA7 LYS 43 HB3 -0.06 0.10 -0.13 -0.04 1.79 1.65 1qxfA7 LYS 43 HG3 0.04 0.21 0.14 -0.04 1.46 1.80 1qxfA7 LYS 43 HD3 -0.01 -0.13 -0.21 -0.04 1.68 1.29 1qxfA7 LYS 43 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1qxfA7 LYS 43 HB2 0.00 0.09 0.30 -0.04 1.87 2.22 1qxfA7 LYS 43 HG2 0.03 0.00 -0.14 -0.04 1.46 1.32 1qxfA7 LYS 43 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 1qxfA7 LYS 43 HE2 0.02 0.04 -0.03 -0.04 2.99 2.98 1qxfA7 GLY 44 H 0.05 0.13 -0.03 -0.55 8.43 8.04 1qxfA7 GLY 44 HA2 0.05 -0.12 0.44 -0.51 4.01 3.87 1qxfA7 GLY 44 HA3 0.07 0.00 0.25 -0.51 4.01 3.82 1qxfA7 ASN 45 H 0.03 0.16 0.28 -0.55 8.53 8.44 1qxfA7 ASN 45 HA 0.02 0.20 0.69 -0.75 4.76 4.91 1qxfA7 ASN 45 HB3 0.01 -0.02 -0.03 -0.04 2.79 2.71 1qxfA7 ASN 45 HD21 0.00 0.10 -0.19 -0.04 7.03 6.90 1qxfA7 ASN 45 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 1qxfA7 ASN 45 HB2 0.01 -0.06 0.12 -0.04 2.88 2.92 1qxfA7 ILE 46 H 0.01 0.19 0.17 -0.55 8.25 8.07 1qxfA7 ILE 46 HA 0.01 0.06 0.76 -0.75 4.18 4.25 1qxfA7 ILE 46 HB -0.01 0.01 0.19 -0.04 1.89 2.05 1qxfA7 ILE 46 HG13 0.01 0.01 -0.16 -0.04 1.21 1.04 1qxfA7 ILE 46 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.78 1qxfA7 ILE 46 HD13 0.01 0.04 0.01 -0.04 0.88 0.89 1qxfA7 ILE 46 HG12 -0.00 -0.01 -0.10 -0.04 1.49 1.33 1qxfA7 LYS 47 H 0.00 0.29 0.29 -0.55 8.42 8.46 1qxfA7 LYS 47 HA 0.00 0.14 0.66 -0.75 4.32 4.37 1qxfA7 LYS 47 HB3 0.00 -0.00 0.08 -0.04 1.79 1.84 1qxfA7 LYS 47 HG3 0.01 -0.17 -0.05 -0.04 1.46 1.20 1qxfA7 LYS 47 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 1qxfA7 LYS 47 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1qxfA7 LYS 47 HB2 0.00 0.01 -0.06 -0.04 1.87 1.77 1qxfA7 LYS 47 HG2 0.01 0.03 -0.21 -0.04 1.46 1.24 1qxfA7 LYS 47 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.56 1qxfA7 LYS 47 HE2 0.01 -0.00 -0.10 -0.04 2.99 2.86 1qxfA7 ALA 48 H -0.00 0.31 -0.64 -0.55 8.40 7.52 1qxfA7 ALA 48 HA -0.00 0.10 0.76 -0.75 4.34 4.45 1qxfA7 ALA 48 HB3 -0.01 0.06 -0.07 -0.04 1.41 1.35 1qxfA7 GLU 49 H -0.01 0.22 0.19 -0.55 8.60 8.45 1qxfA7 GLU 49 HA -0.01 0.07 0.58 -0.75 4.29 4.18 1qxfA7 GLU 49 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 1qxfA7 GLU 49 HG3 -0.01 0.06 -0.02 -0.04 2.34 2.33 1qxfA7 GLU 49 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1qxfA7 GLU 49 HG2 -0.02 -0.01 -0.29 -0.04 2.34 1.99 1qxfA7 ILE 50 H -0.02 0.17 0.27 -0.55 8.25 8.12 1qxfA7 ILE 50 HA -0.03 0.02 0.73 -0.75 4.18 4.14 1qxfA7 ILE 50 HB -0.04 0.00 0.09 -0.04 1.89 1.90 1qxfA7 ILE 50 HG13 -0.03 0.10 0.12 -0.04 1.21 1.37 1qxfA7 ILE 50 HG23 -0.09 -0.00 -0.13 -0.04 0.93 0.67 1qxfA7 ILE 50 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 1qxfA7 ILE 50 HG12 -0.03 -0.05 -0.12 -0.04 1.49 1.25 1qxfA7 ILE 51 H -0.04 0.46 0.36 -0.55 8.25 8.47 1qxfA7 ILE 51 HA -0.02 0.16 0.81 -0.75 4.18 4.37 1qxfA7 ILE 51 HB -0.03 0.05 0.10 -0.04 1.89 1.97 1qxfA7 ILE 51 HG13 -0.02 0.03 -0.08 -0.04 1.21 1.09 1qxfA7 ILE 51 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.70 1qxfA7 ILE 51 HD13 -0.03 -0.02 -0.17 -0.04 0.88 0.62 1qxfA7 ILE 51 HG12 -0.03 -0.03 -0.08 -0.04 1.49 1.31 1qxfA7 GLU 52 H -0.04 0.39 0.31 -0.55 8.60 8.71 1qxfA7 GLU 52 HA -0.10 0.06 0.31 -0.75 4.29 3.81 1qxfA7 GLU 52 HB3 0.07 0.08 0.03 -0.04 1.99 2.13 1qxfA7 GLU 52 HG3 0.08 -0.06 0.20 -0.04 2.34 2.52 1qxfA7 GLU 52 HB2 0.02 0.12 -0.40 -0.04 2.09 1.78 1qxfA7 GLU 52 HG2 0.14 -0.02 0.12 -0.04 2.34 2.54 1qxfA7 TYR 53 H 0.23 0.15 0.18 -0.55 8.29 8.29 1qxfA7 TYR 53 HA 0.18 0.06 0.66 -0.75 4.56 4.70 1qxfA7 TYR 53 HB3 0.36 0.14 0.06 -0.04 2.98 3.50 1qxfA7 TYR 53 HD2 0.04 0.10 0.13 -0.04 7.15 7.38 1qxfA7 TYR 53 HE2 -0.03 -0.01 0.01 -0.04 6.85 6.78 1qxfA7 TYR 53 HB2 0.13 -0.03 0.16 -0.04 3.06 3.27 1qxfA7 VAL 54 H 0.41 0.12 -0.01 -0.55 8.24 8.21 1qxfA7 VAL 54 HA -0.03 0.19 0.62 -0.75 4.13 4.16 1qxfA7 VAL 54 HB -0.28 -0.00 -0.05 -0.04 2.12 1.75 1qxfA7 VAL 54 HG13 -0.08 0.01 0.03 -0.04 0.97 0.89 1qxfA7 VAL 54 HG23 0.09 0.00 -0.21 -0.04 0.95 0.80 1qxfA7 ASP 55 H -0.20 0.10 0.13 -0.55 8.40 7.89 1qxfA7 ASP 55 HA -0.27 0.25 0.76 -0.75 4.63 4.62 1qxfA7 ASP 55 HB3 -0.11 0.02 -0.04 -0.04 2.70 2.52 1qxfA7 ASP 55 HB2 -0.10 -0.02 0.08 -0.04 2.71 2.62 1qxfA7 GLN 56 H -0.35 -0.06 -0.06 -0.55 8.47 7.45 1qxfA7 GLN 56 HA -0.15 0.11 0.53 -0.75 4.36 4.09 1qxfA7 GLN 56 HB3 -0.08 0.09 0.07 -0.04 2.02 2.06 1qxfA7 GLN 56 HG3 -0.06 -0.01 0.01 -0.04 2.39 2.30 1qxfA7 GLN 56 HE21 -0.05 -0.06 -0.02 -0.04 6.97 6.79 1qxfA7 GLN 56 HE22 -0.02 0.03 0.00 -0.04 7.69 7.66 1qxfA7 GLN 56 HB2 -0.15 -0.12 0.13 -0.04 2.15 1.96 1qxfA7 GLN 56 HG2 -0.08 -0.06 -0.00 -0.04 2.40 2.21 1qxfA7 ILE 57 H -0.11 0.25 0.23 -0.55 8.25 8.07 1qxfA7 ILE 57 HA 0.36 0.08 0.42 -0.75 4.18 4.29 1qxfA7 ILE 57 HB 0.08 -0.00 0.03 -0.04 1.89 1.95 1qxfA7 ILE 57 HG13 -0.05 0.27 0.11 -0.04 1.21 1.49 1qxfA7 ILE 57 HG23 0.23 -0.00 0.05 -0.04 0.93 1.17 1qxfA7 ILE 57 HD13 0.10 -0.01 0.02 -0.04 0.88 0.95 1qxfA7 ILE 57 HG12 0.17 -0.02 -0.12 -0.04 1.49 1.48 1qxfA7 GLU 58 H 0.18 0.14 0.02 -0.55 8.60 8.40 1qxfA7 GLU 58 HA 0.10 0.15 0.21 -0.75 4.29 3.99 1qxfA7 GLU 58 HB3 0.03 0.00 0.06 -0.04 1.99 2.05 1qxfA7 GLU 58 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1qxfA7 GLU 58 HB2 0.05 0.07 0.06 -0.04 2.09 2.23 1qxfA7 GLU 58 HG2 -0.04 -0.00 0.03 -0.04 2.34 2.28