============================================================================= 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 10.361 -7.744 -7.557 -99.200 -91.000 PHE 5 1.000 8.588 3.353 -7.771 -99.200 -91.000 HIS 15 0.900 3.068 6.644 10.091 -99.200 -91.000 PHE 20 1.000 6.295 -5.003 -2.155 -99.200 -91.000 HIS 22 0.900 -0.251 -8.726 -8.651 -99.200 -91.000 TYR 53 0.840 2.977 6.201 -10.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qxfA18 MET 1 HA 0.00 -0.04 0.16 -0.75 4.52 3.89 1qxfA18 MET 1 HB3 -0.03 -0.01 -0.10 -0.04 2.03 1.85 1qxfA18 MET 1 HG3 -0.00 -0.00 0.03 -0.04 2.56 2.54 1qxfA18 MET 1 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.04 1qxfA18 MET 1 HB2 0.00 -0.05 0.06 -0.04 2.15 2.13 1qxfA18 MET 1 HG2 -0.02 -0.00 0.01 -0.04 2.63 2.58 1qxfA18 HIS 2 H 0.11 0.10 0.07 -0.55 8.41 8.15 1qxfA18 HIS 2 HA -0.06 -0.00 0.52 -0.75 4.63 4.33 1qxfA18 HIS 2 HB3 -0.00 0.08 0.03 -0.04 3.20 3.27 1qxfA18 HIS 2 HD2 -0.13 -0.10 0.14 -0.04 6.97 6.84 1qxfA18 HIS 2 HE1 -0.07 -0.02 0.00 -0.04 7.75 7.62 1qxfA18 HIS 2 HB2 -0.02 -0.04 0.13 -0.04 3.26 3.29 1qxfA18 SER 3 H 0.10 0.04 0.16 -0.55 8.46 8.22 1qxfA18 SER 3 HA -0.00 0.04 0.30 -0.75 4.49 4.08 1qxfA18 SER 3 HB3 -0.09 0.08 0.15 -0.04 3.93 4.02 1qxfA18 SER 3 HB2 0.01 -0.10 0.09 -0.04 3.95 3.91 1qxfA18 ARG 4 H 0.02 0.02 0.14 -0.55 8.46 8.09 1qxfA18 ARG 4 HA 0.05 0.24 0.64 -0.75 4.34 4.51 1qxfA18 ARG 4 HB3 -0.08 -0.04 -0.02 -0.04 1.80 1.62 1qxfA18 ARG 4 HG3 -0.38 0.02 0.16 -0.04 1.67 1.43 1qxfA18 ARG 4 HD3 0.05 -0.01 0.03 -0.04 3.22 3.24 1qxfA18 ARG 4 HB2 -0.04 0.04 0.09 -0.04 1.90 1.96 1qxfA18 ARG 4 HG2 -0.61 0.09 0.13 -0.04 1.67 1.24 1qxfA18 ARG 4 HD2 -0.05 0.02 0.02 -0.04 3.22 3.17 1qxfA18 PHE 5 H -0.57 0.18 0.16 -0.55 8.34 7.56 1qxfA18 PHE 5 HA 0.11 0.18 0.82 -0.75 4.62 4.98 1qxfA18 PHE 5 HB3 0.08 0.02 -0.02 -0.04 3.06 3.10 1qxfA18 PHE 5 HD2 0.08 -0.12 -0.03 -0.04 7.28 7.17 1qxfA18 PHE 5 HE2 0.09 0.19 0.01 -0.04 7.38 7.62 1qxfA18 PHE 5 HZ 0.05 0.02 0.03 -0.04 7.32 7.37 1qxfA18 PHE 5 HB2 0.06 -0.03 -0.10 -0.04 3.15 3.04 1qxfA18 VAL 6 H 0.10 0.42 0.16 -0.55 8.24 8.37 1qxfA18 VAL 6 HA -0.04 0.07 0.84 -0.75 4.13 4.24 1qxfA18 VAL 6 HB -0.20 0.05 -0.09 -0.04 2.12 1.83 1qxfA18 VAL 6 HG13 -0.01 0.10 -0.16 -0.04 0.97 0.86 1qxfA18 VAL 6 HG23 -0.09 0.02 -0.26 -0.04 0.95 0.58 1qxfA18 LYS 7 H 0.01 0.50 0.25 -0.55 8.42 8.63 1qxfA18 LYS 7 HA -0.00 0.08 0.94 -0.75 4.32 4.59 1qxfA18 LYS 7 HB3 0.04 0.09 0.03 -0.04 1.79 1.91 1qxfA18 LYS 7 HG3 -0.01 0.10 -0.15 -0.04 1.46 1.35 1qxfA18 LYS 7 HD3 -0.01 0.01 -0.12 -0.04 1.68 1.52 1qxfA18 LYS 7 HE3 0.02 -0.07 -0.08 -0.04 2.99 2.82 1qxfA18 LYS 7 HB2 0.03 -0.07 -0.01 -0.04 1.87 1.78 1qxfA18 LYS 7 HG2 -0.01 -0.08 -0.29 -0.04 1.46 1.04 1qxfA18 LYS 7 HD2 0.02 0.02 -0.12 -0.04 1.69 1.57 1qxfA18 LYS 7 HE2 -0.01 0.01 -0.13 -0.04 2.99 2.82 1qxfA18 VAL 8 H -0.02 0.69 0.53 -0.55 8.24 8.88 1qxfA18 VAL 8 HA -0.03 0.09 1.01 -0.75 4.13 4.45 1qxfA18 VAL 8 HB -0.02 0.00 -0.13 -0.04 2.12 1.93 1qxfA18 VAL 8 HG13 -0.04 0.01 -0.24 -0.04 0.97 0.66 1qxfA18 VAL 8 HG23 -0.03 0.04 -0.12 -0.04 0.95 0.80 1qxfA18 LYS 9 H -0.02 0.51 0.15 -0.55 8.42 8.50 1qxfA18 LYS 9 HA -0.01 0.09 1.05 -0.75 4.32 4.69 1qxfA18 LYS 9 HB3 -0.02 0.08 -0.03 -0.04 1.79 1.78 1qxfA18 LYS 9 HG3 -0.01 0.11 -0.48 -0.04 1.46 1.04 1qxfA18 LYS 9 HD3 -0.04 -0.06 -0.17 -0.04 1.68 1.38 1qxfA18 LYS 9 HE3 -0.01 0.23 -0.03 -0.04 2.99 3.13 1qxfA18 LYS 9 HB2 -0.03 -0.05 -0.16 -0.04 1.87 1.59 1qxfA18 LYS 9 HG2 -0.01 -0.04 -0.41 -0.04 1.46 0.96 1qxfA18 LYS 9 HD2 -0.05 -0.01 -0.36 -0.04 1.69 1.23 1qxfA18 LYS 9 HE2 -0.01 -0.05 -0.12 -0.04 2.99 2.76 1qxfA18 CYS 10 H 0.02 0.83 0.25 -0.55 8.50 9.05 1qxfA18 CYS 10 HA 0.00 0.17 0.56 -0.75 4.58 4.56 1qxfA18 CYS 10 HB3 0.03 -0.30 0.16 -0.04 2.97 2.82 1qxfA18 CYS 10 HB2 0.03 0.11 0.14 -0.04 2.97 3.21 1qxfA18 PRO 11 HA 0.00 0.19 0.55 -0.51 4.44 4.67 1qxfA18 PRO 11 HB3 -0.00 0.04 0.15 -0.04 2.02 2.16 1qxfA18 PRO 11 HG3 -0.01 0.10 0.25 -0.04 2.03 2.34 1qxfA18 PRO 11 HD3 -0.00 0.22 0.45 -0.04 3.65 4.28 1qxfA18 PRO 11 HB2 -0.00 0.07 0.04 -0.04 2.28 2.34 1qxfA18 PRO 11 HG2 -0.00 0.06 0.20 -0.04 2.03 2.25 1qxfA18 PRO 11 HD2 0.00 0.00 0.34 -0.04 3.68 3.99 1qxfA18 ASP 12 H 0.00 0.07 0.05 -0.55 8.40 7.98 1qxfA18 ASP 12 HA 0.00 0.23 0.62 -0.75 4.63 4.73 1qxfA18 ASP 12 HB3 0.00 -0.00 -0.06 -0.04 2.70 2.59 1qxfA18 ASP 12 HB2 0.00 -0.02 0.15 -0.04 2.71 2.80 1qxfA18 CYS 13 H 0.01 -0.07 -0.07 -0.55 8.50 7.83 1qxfA18 CYS 13 HA 0.01 0.18 0.48 -0.75 4.58 4.50 1qxfA18 CYS 13 HB3 0.06 -0.09 0.03 -0.04 2.97 2.93 1qxfA18 CYS 13 HB2 0.02 -0.06 0.14 -0.04 2.97 3.03 1qxfA18 GLU 14 H 0.02 0.09 -0.54 -0.55 8.60 7.63 1qxfA18 GLU 14 HA 0.01 0.22 0.28 -0.75 4.29 4.05 1qxfA18 GLU 14 HB3 0.01 -0.07 0.13 -0.04 1.99 2.02 1qxfA18 GLU 14 HG3 0.01 0.13 -0.52 -0.04 2.34 1.92 1qxfA18 GLU 14 HB2 0.03 0.22 0.05 -0.04 2.09 2.34 1qxfA18 GLU 14 HG2 0.01 0.16 -0.19 -0.04 2.34 2.28 1qxfA18 HIS 15 H 0.11 -0.19 -0.55 -0.55 8.41 7.23 1qxfA18 HIS 15 HA -0.01 0.23 0.79 -0.75 4.63 4.89 1qxfA18 HIS 15 HB3 -0.01 -0.14 -0.06 -0.04 3.20 2.95 1qxfA18 HIS 15 HD2 -0.01 0.05 0.00 -0.04 6.97 6.97 1qxfA18 HIS 15 HE1 -0.01 0.01 0.04 -0.04 7.75 7.74 1qxfA18 HIS 15 HB2 -0.01 0.10 -0.06 -0.04 3.26 3.25 1qxfA18 GLU 16 H -0.55 0.17 0.17 -0.55 8.60 7.84 1qxfA18 GLU 16 HA -0.05 0.11 0.87 -0.75 4.29 4.47 1qxfA18 GLU 16 HB3 -0.07 0.05 -0.02 -0.04 1.99 1.90 1qxfA18 GLU 16 HG3 -0.12 -0.00 -0.08 -0.04 2.34 2.08 1qxfA18 GLU 16 HB2 -0.19 -0.03 0.11 -0.04 2.09 1.94 1qxfA18 GLU 16 HG2 -0.06 0.04 -0.10 -0.04 2.34 2.17 1qxfA18 GLN 17 H -0.01 1.25 0.54 -0.55 8.47 9.70 1qxfA18 GLN 17 HA 0.02 0.14 0.79 -0.75 4.36 4.56 1qxfA18 GLN 17 HB3 -0.02 0.01 -0.17 -0.04 2.02 1.80 1qxfA18 GLN 17 HG3 0.10 0.15 -0.12 -0.04 2.39 2.48 1qxfA18 GLN 17 HE21 -0.03 0.12 -0.09 -0.04 6.97 6.93 1qxfA18 GLN 17 HE22 -0.02 0.09 -0.04 -0.04 7.69 7.67 1qxfA18 GLN 17 HB2 0.02 -0.06 -0.18 -0.04 2.15 1.89 1qxfA18 GLN 17 HG2 0.02 0.04 0.09 -0.04 2.40 2.51 1qxfA18 VAL 18 H -0.04 0.21 0.14 -0.55 8.24 8.00 1qxfA18 VAL 18 HA -0.03 0.16 1.16 -0.75 4.13 4.66 1qxfA18 VAL 18 HB -0.05 0.01 0.13 -0.04 2.12 2.17 1qxfA18 VAL 18 HG13 0.01 0.03 -0.17 -0.04 0.97 0.80 1qxfA18 VAL 18 HG23 -0.01 -0.02 -0.15 -0.04 0.95 0.74 1qxfA18 ILE 19 H -0.07 0.45 0.28 -0.55 8.25 8.36 1qxfA18 ILE 19 HA -0.40 0.17 0.88 -0.75 4.18 4.07 1qxfA18 ILE 19 HB -0.12 0.00 0.06 -0.04 1.89 1.78 1qxfA18 ILE 19 HG13 -0.05 0.06 -0.11 -0.04 1.21 1.07 1qxfA18 ILE 19 HG23 -0.10 -0.04 -0.35 -0.04 0.93 0.40 1qxfA18 ILE 19 HD13 -0.02 0.04 -0.19 -0.04 0.88 0.67 1qxfA18 ILE 19 HG12 -0.05 -0.07 -0.20 -0.04 1.49 1.13 1qxfA18 PHE 20 H -0.33 0.09 0.11 -0.55 8.34 7.67 1qxfA18 PHE 20 HA 0.02 0.21 0.59 -0.75 4.62 4.68 1qxfA18 PHE 20 HB3 0.03 -0.00 -0.07 -0.04 3.06 2.98 1qxfA18 PHE 20 HD2 0.01 0.03 -0.04 -0.04 7.28 7.24 1qxfA18 PHE 20 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.30 1qxfA18 PHE 20 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 1qxfA18 PHE 20 HB2 0.03 -0.02 -0.02 -0.04 3.15 3.10 1qxfA18 ASP 21 H 0.16 0.31 0.12 -0.55 8.40 8.44 1qxfA18 ASP 21 HA 0.04 0.14 0.49 -0.75 4.63 4.54 1qxfA18 ASP 21 HB3 -0.00 -0.00 -0.02 -0.04 2.70 2.64 1qxfA18 ASP 21 HB2 0.01 0.03 0.11 -0.04 2.71 2.82 1qxfA18 HIS 22 H 0.21 -0.07 -0.55 -0.55 8.41 7.46 1qxfA18 HIS 22 HA 0.04 0.05 0.53 -0.75 4.63 4.49 1qxfA18 HIS 22 HB3 0.01 -0.08 0.10 -0.04 3.20 3.20 1qxfA18 HIS 22 HD2 0.01 -0.01 0.04 -0.04 6.97 6.97 1qxfA18 HIS 22 HE1 0.01 0.05 -0.18 -0.04 7.75 7.59 1qxfA18 HIS 22 HB2 0.02 0.07 -0.22 -0.04 3.26 3.09 1qxfA18 PRO 23 HA 0.19 0.07 0.51 -0.51 4.44 4.70 1qxfA18 PRO 23 HB3 0.35 -0.08 0.09 -0.04 2.02 2.34 1qxfA18 PRO 23 HG3 0.10 0.06 -0.07 -0.04 2.03 2.08 1qxfA18 PRO 23 HD3 0.12 0.18 -0.41 -0.04 3.65 3.51 1qxfA18 PRO 23 HB2 0.14 0.17 0.02 -0.04 2.28 2.58 1qxfA18 PRO 23 HG2 0.06 0.05 -0.20 -0.04 2.03 1.90 1qxfA18 PRO 23 HD2 0.03 0.08 -0.13 -0.04 3.68 3.62 1qxfA18 SER 24 H 0.12 -0.07 0.21 -0.55 8.46 8.17 1qxfA18 SER 24 HA 0.08 0.38 0.98 -0.75 4.49 5.17 1qxfA18 SER 24 HB3 0.07 0.06 0.01 -0.04 3.93 4.03 1qxfA18 SER 24 HB2 0.05 0.01 0.05 -0.04 3.95 4.02 1qxfA18 THR 25 H 0.09 -0.10 0.17 -0.55 8.28 7.89 1qxfA18 THR 25 HA 0.04 0.23 0.89 -0.75 4.39 4.79 1qxfA18 THR 25 HB 0.04 0.10 0.06 -0.04 4.32 4.48 1qxfA18 THR 25 HG23 0.04 0.01 -0.03 -0.04 1.22 1.19 1qxfA18 ILE 26 H 0.02 0.10 0.14 -0.55 8.25 7.97 1qxfA18 ILE 26 HA 0.01 0.08 0.50 -0.75 4.18 4.02 1qxfA18 ILE 26 HB 0.01 -0.02 0.08 -0.04 1.89 1.93 1qxfA18 ILE 26 HG13 0.01 -0.02 0.10 -0.04 1.21 1.27 1qxfA18 ILE 26 HG23 0.00 0.00 -0.07 -0.04 0.93 0.83 1qxfA18 ILE 26 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 1qxfA18 ILE 26 HG12 0.01 0.02 0.03 -0.04 1.49 1.51 1qxfA18 VAL 27 H 0.01 0.51 0.33 -0.55 8.24 8.53 1qxfA18 VAL 27 HA -0.00 0.15 0.84 -0.75 4.13 4.36 1qxfA18 VAL 27 HB -0.01 -0.08 0.25 -0.04 2.12 2.24 1qxfA18 VAL 27 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.76 1qxfA18 VAL 27 HG23 0.01 0.03 -0.08 -0.04 0.95 0.87 1qxfA18 LYS 28 H -0.01 0.26 0.09 -0.55 8.42 8.21 1qxfA18 LYS 28 HA -0.01 0.16 0.66 -0.75 4.32 4.38 1qxfA18 LYS 28 HB3 -0.01 0.05 -0.21 -0.04 1.79 1.58 1qxfA18 LYS 28 HG3 -0.00 -0.07 -0.40 -0.04 1.46 0.94 1qxfA18 LYS 28 HD3 -0.00 0.04 -0.06 -0.04 1.68 1.62 1qxfA18 LYS 28 HE3 -0.00 -0.04 -0.08 -0.04 2.99 2.82 1qxfA18 LYS 28 HB2 -0.01 0.02 -0.05 -0.04 1.87 1.80 1qxfA18 LYS 28 HG2 -0.00 0.21 -0.23 -0.04 1.46 1.40 1qxfA18 LYS 28 HD2 0.00 -0.01 -0.13 -0.04 1.69 1.51 1qxfA18 LYS 28 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.96 1qxfA18 CYS 29 H -0.01 0.73 0.08 -0.55 8.50 8.75 1qxfA18 CYS 29 HA -0.01 0.06 0.37 -0.75 4.58 4.24 1qxfA18 CYS 29 HB3 -0.02 -0.46 0.25 -0.04 2.97 2.70 1qxfA18 CYS 29 HB2 -0.01 0.31 0.23 -0.04 2.97 3.46 1qxfA18 ILE 30 H -0.02 0.15 0.18 -0.55 8.25 8.01 1qxfA18 ILE 30 HA -0.03 0.16 0.31 -0.75 4.18 3.87 1qxfA18 ILE 30 HB -0.03 0.05 0.11 -0.04 1.89 1.98 1qxfA18 ILE 30 HG13 -0.04 -0.05 -0.12 -0.04 1.21 0.95 1qxfA18 ILE 30 HG23 -0.02 0.04 0.06 -0.04 0.93 0.97 1qxfA18 ILE 30 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.82 1qxfA18 ILE 30 HG12 -0.01 -0.03 0.06 -0.04 1.49 1.47 1qxfA18 ILE 31 H -0.05 -0.20 -0.63 -0.55 8.25 6.83 1qxfA18 ILE 31 HA -0.12 0.18 0.50 -0.75 4.18 3.99 1qxfA18 ILE 31 HB -0.06 -0.25 0.13 -0.04 1.89 1.67 1qxfA18 ILE 31 HG13 -0.21 0.04 -0.02 -0.04 1.21 0.98 1qxfA18 ILE 31 HG23 -0.12 0.04 -0.04 -0.04 0.93 0.76 1qxfA18 ILE 31 HD13 -0.33 0.03 -0.19 -0.04 0.88 0.35 1qxfA18 ILE 31 HG12 -0.06 -0.12 -0.02 -0.04 1.49 1.25 1qxfA18 CYS 32 H -0.04 -0.16 0.05 -0.55 8.50 7.81 1qxfA18 CYS 32 HA -0.03 0.26 0.78 -0.75 4.58 4.84 1qxfA18 CYS 32 HB3 -0.02 -0.18 0.12 -0.04 2.97 2.85 1qxfA18 CYS 32 HB2 -0.02 0.05 0.02 -0.04 2.97 2.98 1qxfA18 GLY 33 H -0.02 -0.37 0.18 -0.55 8.43 7.68 1qxfA18 GLY 33 HA2 -0.01 0.24 0.16 -0.51 4.01 3.88 1qxfA18 GLY 33 HA3 -0.01 0.23 0.82 -0.51 4.01 4.53 1qxfA18 ARG 34 H -0.01 -0.17 0.24 -0.55 8.46 7.97 1qxfA18 ARG 34 HA -0.01 0.25 0.75 -0.75 4.34 4.59 1qxfA18 ARG 34 HB3 -0.01 -0.07 0.12 -0.04 1.80 1.80 1qxfA18 ARG 34 HG3 -0.00 0.35 -0.38 -0.04 1.67 1.60 1qxfA18 ARG 34 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 1qxfA18 ARG 34 HB2 -0.00 0.10 0.10 -0.04 1.90 2.06 1qxfA18 ARG 34 HG2 -0.00 -0.19 -0.13 -0.04 1.67 1.31 1qxfA18 ARG 34 HD2 0.00 -0.14 0.03 -0.04 3.22 3.07 1qxfA18 THR 35 H -0.00 0.16 0.18 -0.55 8.28 8.06 1qxfA18 THR 35 HA -0.01 0.23 0.59 -0.75 4.39 4.45 1qxfA18 THR 35 HB -0.00 0.01 0.10 -0.04 4.32 4.39 1qxfA18 THR 35 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.10 1qxfA18 VAL 36 H -0.01 0.47 0.35 -0.55 8.24 8.51 1qxfA18 VAL 36 HA -0.01 0.23 0.86 -0.75 4.13 4.46 1qxfA18 VAL 36 HB -0.01 -0.02 -0.12 -0.04 2.12 1.93 1qxfA18 VAL 36 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.79 1qxfA18 VAL 36 HG23 -0.02 0.00 -0.19 -0.04 0.95 0.70 1qxfA18 ALA 37 H -0.01 0.28 0.26 -0.55 8.40 8.39 1qxfA18 ALA 37 HA -0.01 0.07 0.72 -0.75 4.34 4.37 1qxfA18 ALA 37 HB3 -0.01 0.04 -0.14 -0.04 1.41 1.26 1qxfA18 GLU 38 H -0.01 0.53 0.26 -0.55 8.60 8.84 1qxfA18 GLU 38 HA -0.00 0.17 1.01 -0.75 4.29 4.72 1qxfA18 GLU 38 HB3 -0.01 -0.00 -0.06 -0.04 1.99 1.88 1qxfA18 GLU 38 HG3 -0.00 -0.03 -0.05 -0.04 2.34 2.21 1qxfA18 GLU 38 HB2 -0.01 -0.03 -0.03 -0.04 2.09 1.98 1qxfA18 GLU 38 HG2 0.00 0.03 0.07 -0.04 2.34 2.40 1qxfA18 PRO 39 HA -0.04 0.01 0.34 -0.51 4.44 4.24 1qxfA18 PRO 39 HB3 0.02 0.11 -0.41 -0.04 2.02 1.70 1qxfA18 PRO 39 HG3 0.04 0.10 -0.84 -0.04 2.03 1.29 1qxfA18 PRO 39 HD3 0.01 0.10 -0.02 -0.04 3.65 3.70 1qxfA18 PRO 39 HB2 0.01 0.20 -0.05 -0.04 2.28 2.40 1qxfA18 PRO 39 HG2 0.02 0.09 -0.30 -0.04 2.03 1.80 1qxfA18 PRO 39 HD2 0.01 0.04 -0.05 -0.04 3.68 3.63 1qxfA18 THR 40 H -0.04 0.36 0.09 -0.55 8.28 8.14 1qxfA18 THR 40 HA -0.02 -0.11 0.24 -0.75 4.39 3.75 1qxfA18 THR 40 HB -0.02 -0.06 0.01 -0.04 4.32 4.21 1qxfA18 THR 40 HG23 -0.02 -0.03 0.03 -0.04 1.22 1.16 1qxfA18 GLY 41 H -0.01 0.02 0.20 -0.55 8.43 8.09 1qxfA18 GLY 41 HA2 0.00 -0.03 0.38 -0.51 4.01 3.85 1qxfA18 GLY 41 HA3 -0.00 -0.13 0.36 -0.51 4.01 3.73 1qxfA18 GLY 42 H -0.01 -0.03 0.21 -0.55 8.43 8.06 1qxfA18 GLY 42 HA2 0.06 0.04 0.46 -0.51 4.01 4.06 1qxfA18 GLY 42 HA3 0.03 -0.14 0.42 -0.51 4.01 3.81 1qxfA18 LYS 43 H -0.06 -0.03 0.13 -0.55 8.42 7.90 1qxfA18 LYS 43 HA -1.18 0.04 0.48 -0.75 4.32 2.91 1qxfA18 LYS 43 HB3 -0.01 -0.06 0.13 -0.04 1.79 1.81 1qxfA18 LYS 43 HG3 -0.06 0.04 -0.08 -0.04 1.46 1.32 1qxfA18 LYS 43 HD3 0.02 -0.01 0.06 -0.04 1.68 1.71 1qxfA18 LYS 43 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.96 1qxfA18 LYS 43 HB2 -0.13 0.09 0.11 -0.04 1.87 1.90 1qxfA18 LYS 43 HG2 -0.07 -0.01 0.11 -0.04 1.46 1.45 1qxfA18 LYS 43 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 1qxfA18 LYS 43 HE2 -0.01 -0.02 0.08 -0.04 2.99 3.00 1qxfA18 GLY 44 H -0.46 0.10 0.20 -0.55 8.43 7.73 1qxfA18 GLY 44 HA2 -0.10 0.02 0.69 -0.51 4.01 4.10 1qxfA18 GLY 44 HA3 -0.10 -0.02 0.15 -0.51 4.01 3.53 1qxfA18 ASN 45 H -0.04 0.53 0.28 -0.55 8.53 8.75 1qxfA18 ASN 45 HA -0.03 0.22 1.02 -0.75 4.76 5.21 1qxfA18 ASN 45 HB3 -0.02 -0.04 -0.06 -0.04 2.79 2.62 1qxfA18 ASN 45 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.90 1qxfA18 ASN 45 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.64 1qxfA18 ASN 45 HB2 -0.03 0.01 0.05 -0.04 2.88 2.87 1qxfA18 ILE 46 H -0.02 0.20 0.14 -0.55 8.25 8.02 1qxfA18 ILE 46 HA -0.02 0.04 0.78 -0.75 4.18 4.22 1qxfA18 ILE 46 HB -0.03 0.03 0.17 -0.04 1.89 2.02 1qxfA18 ILE 46 HG13 -0.02 -0.00 -0.21 -0.04 1.21 0.94 1qxfA18 ILE 46 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.79 1qxfA18 ILE 46 HD13 -0.03 0.02 -0.01 -0.04 0.88 0.83 1qxfA18 ILE 46 HG12 -0.02 0.00 -0.13 -0.04 1.49 1.30 1qxfA18 LYS 47 H -0.01 0.45 0.40 -0.55 8.42 8.70 1qxfA18 LYS 47 HA -0.01 0.16 0.77 -0.75 4.32 4.48 1qxfA18 LYS 47 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.81 1qxfA18 LYS 47 HG3 -0.01 -0.13 -0.15 -0.04 1.46 1.14 1qxfA18 LYS 47 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 1qxfA18 LYS 47 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1qxfA18 LYS 47 HB2 -0.01 0.02 0.00 -0.04 1.87 1.84 1qxfA18 LYS 47 HG2 -0.01 0.01 -0.28 -0.04 1.46 1.14 1qxfA18 LYS 47 HD2 -0.01 -0.03 -0.09 -0.04 1.69 1.52 1qxfA18 LYS 47 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.88 1qxfA18 ALA 48 H -0.02 0.21 -0.49 -0.55 8.40 7.56 1qxfA18 ALA 48 HA -0.01 0.12 0.76 -0.75 4.34 4.45 1qxfA18 ALA 48 HB3 -0.01 0.06 -0.03 -0.04 1.41 1.38 1qxfA18 GLU 49 H -0.01 0.22 0.18 -0.55 8.60 8.44 1qxfA18 GLU 49 HA -0.02 0.08 0.58 -0.75 4.29 4.18 1qxfA18 GLU 49 HB3 -0.01 0.01 0.14 -0.04 1.99 2.08 1qxfA18 GLU 49 HG3 -0.01 0.07 -0.06 -0.04 2.34 2.30 1qxfA18 GLU 49 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1qxfA18 GLU 49 HG2 -0.01 -0.02 -0.33 -0.04 2.34 1.93 1qxfA18 ILE 50 H -0.03 0.17 0.23 -0.55 8.25 8.07 1qxfA18 ILE 50 HA -0.04 0.02 0.65 -0.75 4.18 4.06 1qxfA18 ILE 50 HB -0.05 0.01 0.10 -0.04 1.89 1.91 1qxfA18 ILE 50 HG13 -0.04 0.10 0.09 -0.04 1.21 1.32 1qxfA18 ILE 50 HG23 -0.10 0.00 -0.17 -0.04 0.93 0.62 1qxfA18 ILE 50 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.72 1qxfA18 ILE 50 HG12 -0.04 -0.05 -0.12 -0.04 1.49 1.24 1qxfA18 ILE 51 H -0.03 0.41 0.35 -0.55 8.25 8.43 1qxfA18 ILE 51 HA -0.01 0.13 0.69 -0.75 4.18 4.23 1qxfA18 ILE 51 HB -0.01 0.10 0.10 -0.04 1.89 2.03 1qxfA18 ILE 51 HG13 -0.01 0.02 -0.07 -0.04 1.21 1.10 1qxfA18 ILE 51 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.70 1qxfA18 ILE 51 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.67 1qxfA18 ILE 51 HG12 -0.02 -0.03 -0.08 -0.04 1.49 1.32 1qxfA18 GLU 52 H -0.03 0.37 0.26 -0.55 8.60 8.65 1qxfA18 GLU 52 HA -0.08 0.04 0.24 -0.75 4.29 3.74 1qxfA18 GLU 52 HB3 0.12 0.01 0.12 -0.04 1.99 2.20 1qxfA18 GLU 52 HG3 0.04 -0.01 0.19 -0.04 2.34 2.51 1qxfA18 GLU 52 HB2 0.04 0.02 -0.44 -0.04 2.09 1.67 1qxfA18 GLU 52 HG2 0.15 -0.10 0.15 -0.04 2.34 2.50 1qxfA18 TYR 53 H 0.29 0.14 0.16 -0.55 8.29 8.34 1qxfA18 TYR 53 HA 0.03 0.05 0.63 -0.75 4.56 4.52 1qxfA18 TYR 53 HB3 0.09 0.13 0.09 -0.04 2.98 3.25 1qxfA18 TYR 53 HD2 -0.20 0.02 0.12 -0.04 7.15 7.05 1qxfA18 TYR 53 HE2 -0.10 0.00 0.02 -0.04 6.85 6.74 1qxfA18 TYR 53 HB2 0.05 -0.02 0.18 -0.04 3.06 3.23 1qxfA18 VAL 54 H 0.45 0.12 0.03 -0.55 8.24 8.29 1qxfA18 VAL 54 HA 0.14 0.10 0.37 -0.75 4.13 3.98 1qxfA18 VAL 54 HB 0.17 0.06 -0.25 -0.04 2.12 2.06 1qxfA18 VAL 54 HG13 0.03 0.03 -0.08 -0.04 0.97 0.91 1qxfA18 VAL 54 HG23 0.23 -0.03 -0.30 -0.04 0.95 0.81 1qxfA18 ASP 55 H 0.01 0.05 -0.02 -0.55 8.40 7.90 1qxfA18 ASP 55 HA 0.02 0.28 0.90 -0.75 4.63 5.07 1qxfA18 ASP 55 HB3 -0.03 -0.01 0.11 -0.04 2.70 2.74 1qxfA18 ASP 55 HB2 0.00 -0.03 0.13 -0.04 2.71 2.78 1qxfA18 GLN 56 H -0.06 0.09 0.09 -0.55 8.47 8.04 1qxfA18 GLN 56 HA -0.11 0.07 0.46 -0.75 4.36 4.03 1qxfA18 GLN 56 HB3 -0.05 -0.07 0.19 -0.04 2.02 2.05 1qxfA18 GLN 56 HG3 -0.06 0.27 -0.17 -0.04 2.39 2.39 1qxfA18 GLN 56 HE21 -0.03 0.08 -0.02 -0.04 6.97 6.96 1qxfA18 GLN 56 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.60 1qxfA18 GLN 56 HB2 -0.05 0.01 0.11 -0.04 2.15 2.18 1qxfA18 GLN 56 HG2 -0.05 -0.06 0.03 -0.04 2.40 2.28 1qxfA18 ILE 57 H -0.28 0.22 0.29 -0.55 8.25 7.93 1qxfA18 ILE 57 HA -0.36 -0.01 0.25 -0.75 4.18 3.30 1qxfA18 ILE 57 HB -0.22 -0.00 0.04 -0.04 1.89 1.66 1qxfA18 ILE 57 HG13 -0.75 0.31 0.13 -0.04 1.21 0.86 1qxfA18 ILE 57 HG23 -0.06 0.04 0.02 -0.04 0.93 0.89 1qxfA18 ILE 57 HD13 -0.10 -0.00 0.03 -0.04 0.88 0.77 1qxfA18 ILE 57 HG12 -2.69 -0.07 -0.04 -0.04 1.49 -1.35 1qxfA18 GLU 58 H -0.03 0.13 0.01 -0.55 8.60 8.16 1qxfA18 GLU 58 HA -0.01 0.25 0.50 -0.75 4.29 4.27 1qxfA18 GLU 58 HB3 0.07 0.02 0.04 -0.04 1.99 2.08 1qxfA18 GLU 58 HG3 0.03 -0.00 -0.03 -0.04 2.34 2.30 1qxfA18 GLU 58 HB2 0.08 -0.03 0.03 -0.04 2.09 2.13 1qxfA18 GLU 58 HG2 0.02 0.05 0.01 -0.04 2.34 2.38