============================================================================= 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 12.173 -4.745 -9.624 -99.200 -91.000 PHE 5 1.000 9.214 3.669 -7.011 -99.200 -91.000 HIS 15 0.900 2.438 7.381 10.044 -99.200 -91.000 PHE 20 1.000 6.712 -3.903 -2.296 -99.200 -91.000 HIS 22 0.900 -3.267 -3.792 -7.771 -99.200 -91.000 TYR 53 0.840 3.818 6.135 -9.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qxfA17 MET 1 HA -0.17 -0.08 0.17 -0.75 4.52 3.69 1qxfA17 MET 1 HB3 -0.00 0.04 -0.17 -0.04 2.03 1.86 1qxfA17 MET 1 HG3 -0.17 -0.14 0.09 -0.04 2.56 2.30 1qxfA17 MET 1 HE3 -0.16 -0.01 0.03 -0.04 2.10 1.92 1qxfA17 MET 1 HB2 -0.04 -0.03 0.02 -0.04 2.15 2.06 1qxfA17 MET 1 HG2 0.01 0.02 -0.01 -0.04 2.63 2.61 1qxfA17 HIS 2 H -0.34 0.04 0.08 -0.55 8.41 7.65 1qxfA17 HIS 2 HA -0.05 0.10 0.66 -0.75 4.63 4.59 1qxfA17 HIS 2 HB3 -0.04 -0.02 0.07 -0.04 3.20 3.17 1qxfA17 HIS 2 HD2 -0.01 0.01 0.02 -0.04 6.97 6.95 1qxfA17 HIS 2 HE1 0.04 -0.02 0.04 -0.04 7.75 7.76 1qxfA17 HIS 2 HB2 -0.07 0.05 0.03 -0.04 3.26 3.23 1qxfA17 SER 3 H -0.00 0.06 0.15 -0.55 8.46 8.13 1qxfA17 SER 3 HA 0.00 0.03 0.31 -0.75 4.49 4.09 1qxfA17 SER 3 HB3 -0.05 0.01 0.14 -0.04 3.93 4.00 1qxfA17 SER 3 HB2 -0.01 0.07 0.10 -0.04 3.95 4.08 1qxfA17 ARG 4 H -0.02 0.06 0.16 -0.55 8.46 8.10 1qxfA17 ARG 4 HA -0.12 0.17 0.62 -0.75 4.34 4.26 1qxfA17 ARG 4 HB3 -0.22 0.08 0.02 -0.04 1.80 1.64 1qxfA17 ARG 4 HG3 -0.15 0.07 0.04 -0.04 1.67 1.58 1qxfA17 ARG 4 HD3 -0.10 -0.01 0.01 -0.04 3.22 3.08 1qxfA17 ARG 4 HB2 -0.07 -0.02 0.12 -0.04 1.90 1.89 1qxfA17 ARG 4 HG2 -0.45 -0.02 0.08 -0.04 1.67 1.24 1qxfA17 ARG 4 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 1qxfA17 PHE 5 H -0.85 0.13 0.14 -0.55 8.34 7.20 1qxfA17 PHE 5 HA 0.09 0.15 0.70 -0.75 4.62 4.80 1qxfA17 PHE 5 HB3 0.06 0.12 -0.01 -0.04 3.06 3.19 1qxfA17 PHE 5 HD2 0.08 -0.15 -0.04 -0.04 7.28 7.12 1qxfA17 PHE 5 HE2 0.11 -0.02 -0.01 -0.04 7.38 7.42 1qxfA17 PHE 5 HZ 0.04 0.00 -0.04 -0.04 7.32 7.28 1qxfA17 PHE 5 HB2 -0.00 -0.08 -0.08 -0.04 3.15 2.95 1qxfA17 VAL 6 H 0.03 0.40 0.16 -0.55 8.24 8.29 1qxfA17 VAL 6 HA -0.08 0.05 0.83 -0.75 4.13 4.18 1qxfA17 VAL 6 HB -0.27 0.04 -0.02 -0.04 2.12 1.82 1qxfA17 VAL 6 HG13 -0.17 0.07 -0.43 -0.04 0.97 0.40 1qxfA17 VAL 6 HG23 -0.10 0.05 -0.19 -0.04 0.95 0.67 1qxfA17 LYS 7 H -0.05 0.56 0.32 -0.55 8.42 8.69 1qxfA17 LYS 7 HA -0.07 0.07 1.01 -0.75 4.32 4.57 1qxfA17 LYS 7 HB3 -0.02 0.08 0.01 -0.04 1.79 1.82 1qxfA17 LYS 7 HG3 -0.07 0.18 -0.14 -0.04 1.46 1.40 1qxfA17 LYS 7 HD3 -0.04 -0.00 -0.10 -0.04 1.68 1.49 1qxfA17 LYS 7 HE3 -0.06 -0.07 -0.08 -0.04 2.99 2.74 1qxfA17 LYS 7 HB2 -0.05 -0.08 0.00 -0.04 1.87 1.71 1qxfA17 LYS 7 HG2 -0.05 -0.14 -0.19 -0.04 1.46 1.04 1qxfA17 LYS 7 HD2 -0.02 0.01 -0.11 -0.04 1.69 1.53 1qxfA17 LYS 7 HE2 -0.08 0.03 -0.14 -0.04 2.99 2.76 1qxfA17 VAL 8 H -0.07 0.47 0.44 -0.55 8.24 8.53 1qxfA17 VAL 8 HA -0.05 0.09 1.03 -0.75 4.13 4.44 1qxfA17 VAL 8 HB -0.04 0.04 -0.19 -0.04 2.12 1.90 1qxfA17 VAL 8 HG13 -0.06 0.01 -0.26 -0.04 0.97 0.62 1qxfA17 VAL 8 HG23 -0.05 -0.03 -0.18 -0.04 0.95 0.64 1qxfA17 LYS 9 H -0.03 0.81 0.21 -0.55 8.42 8.86 1qxfA17 LYS 9 HA -0.05 0.05 1.10 -0.75 4.32 4.67 1qxfA17 LYS 9 HB3 -0.02 0.06 -0.03 -0.04 1.79 1.77 1qxfA17 LYS 9 HG3 -0.03 -0.08 -0.88 -0.04 1.46 0.42 1qxfA17 LYS 9 HD3 -0.02 -0.04 -0.15 -0.04 1.68 1.43 1qxfA17 LYS 9 HE3 0.01 0.13 -0.12 -0.04 2.99 2.97 1qxfA17 LYS 9 HB2 -0.04 -0.05 -0.18 -0.04 1.87 1.55 1qxfA17 LYS 9 HG2 -0.01 0.09 -0.48 -0.04 1.46 1.02 1qxfA17 LYS 9 HD2 -0.02 -0.03 -0.18 -0.04 1.69 1.42 1qxfA17 LYS 9 HE2 0.00 -0.06 -0.13 -0.04 2.99 2.76 1qxfA17 CYS 10 H -0.01 0.82 0.26 -0.55 8.50 9.03 1qxfA17 CYS 10 HA 0.00 0.17 0.57 -0.75 4.58 4.56 1qxfA17 CYS 10 HB3 0.03 -0.28 0.16 -0.04 2.97 2.84 1qxfA17 CYS 10 HB2 0.02 0.10 0.13 -0.04 2.97 3.18 1qxfA17 PRO 11 HA 0.01 0.19 0.55 -0.51 4.44 4.67 1qxfA17 PRO 11 HB3 0.00 0.04 0.15 -0.04 2.02 2.17 1qxfA17 PRO 11 HG3 0.00 0.11 0.25 -0.04 2.03 2.35 1qxfA17 PRO 11 HD3 0.00 0.21 0.48 -0.04 3.65 4.30 1qxfA17 PRO 11 HB2 0.00 0.07 0.04 -0.04 2.28 2.35 1qxfA17 PRO 11 HG2 0.00 0.07 0.21 -0.04 2.03 2.27 1qxfA17 PRO 11 HD2 0.01 0.01 0.35 -0.04 3.68 4.00 1qxfA17 ASP 12 H 0.01 0.08 0.05 -0.55 8.40 8.00 1qxfA17 ASP 12 HA 0.01 0.22 0.60 -0.75 4.63 4.70 1qxfA17 ASP 12 HB3 0.01 0.01 -0.06 -0.04 2.70 2.61 1qxfA17 ASP 12 HB2 0.01 -0.05 0.15 -0.04 2.71 2.77 1qxfA17 CYS 13 H 0.02 -0.06 -0.07 -0.55 8.50 7.83 1qxfA17 CYS 13 HA 0.01 0.17 0.48 -0.75 4.58 4.49 1qxfA17 CYS 13 HB3 0.07 -0.08 0.03 -0.04 2.97 2.94 1qxfA17 CYS 13 HB2 0.03 -0.06 0.14 -0.04 2.97 3.03 1qxfA17 GLU 14 H 0.03 0.09 -0.54 -0.55 8.60 7.63 1qxfA17 GLU 14 HA 0.02 0.21 0.29 -0.75 4.29 4.06 1qxfA17 GLU 14 HB3 0.03 -0.07 0.13 -0.04 1.99 2.03 1qxfA17 GLU 14 HG3 0.01 0.12 -0.58 -0.04 2.34 1.85 1qxfA17 GLU 14 HB2 0.03 0.21 0.05 -0.04 2.09 2.35 1qxfA17 GLU 14 HG2 0.01 0.15 -0.14 -0.04 2.34 2.33 1qxfA17 HIS 15 H 0.11 -0.19 -0.57 -0.55 8.41 7.22 1qxfA17 HIS 15 HA -0.01 0.23 0.79 -0.75 4.63 4.89 1qxfA17 HIS 15 HB3 -0.01 -0.14 -0.06 -0.04 3.20 2.94 1qxfA17 HIS 15 HD2 -0.01 0.06 0.07 -0.04 6.97 7.05 1qxfA17 HIS 15 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.70 1qxfA17 HIS 15 HB2 -0.01 0.11 -0.06 -0.04 3.26 3.26 1qxfA17 GLU 16 H -0.53 0.17 0.16 -0.55 8.60 7.85 1qxfA17 GLU 16 HA -0.12 0.10 0.85 -0.75 4.29 4.36 1qxfA17 GLU 16 HB3 -0.13 0.06 -0.02 -0.04 1.99 1.85 1qxfA17 GLU 16 HG3 -0.09 -0.00 -0.04 -0.04 2.34 2.17 1qxfA17 GLU 16 HB2 -0.25 -0.03 0.12 -0.04 2.09 1.89 1qxfA17 GLU 16 HG2 -0.07 0.04 -0.10 -0.04 2.34 2.16 1qxfA17 GLN 17 H -0.09 1.05 0.55 -0.55 8.47 9.43 1qxfA17 GLN 17 HA -0.11 0.18 0.92 -0.75 4.36 4.60 1qxfA17 GLN 17 HB3 -0.06 0.01 -0.13 -0.04 2.02 1.80 1qxfA17 GLN 17 HG3 0.01 -0.11 -0.13 -0.04 2.39 2.12 1qxfA17 GLN 17 HE21 0.00 -0.07 -0.01 -0.04 6.97 6.85 1qxfA17 GLN 17 HE22 -0.01 0.19 0.04 -0.04 7.69 7.87 1qxfA17 GLN 17 HB2 -0.05 -0.04 -0.11 -0.04 2.15 1.91 1qxfA17 GLN 17 HG2 -0.03 0.17 0.07 -0.04 2.40 2.56 1qxfA17 VAL 18 H -0.09 0.21 0.14 -0.55 8.24 7.94 1qxfA17 VAL 18 HA -0.11 0.15 1.16 -0.75 4.13 4.58 1qxfA17 VAL 18 HB -0.12 0.01 0.16 -0.04 2.12 2.12 1qxfA17 VAL 18 HG13 -0.12 0.02 -0.12 -0.04 0.97 0.71 1qxfA17 VAL 18 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.69 1qxfA17 ILE 19 H -0.14 0.50 0.30 -0.55 8.25 8.36 1qxfA17 ILE 19 HA -0.44 0.15 0.79 -0.75 4.18 3.93 1qxfA17 ILE 19 HB -0.09 0.00 0.05 -0.04 1.89 1.82 1qxfA17 ILE 19 HG13 -0.08 0.06 -0.14 -0.04 1.21 1.01 1qxfA17 ILE 19 HG23 -0.09 -0.03 -0.38 -0.04 0.93 0.39 1qxfA17 ILE 19 HD13 -0.01 0.03 -0.21 -0.04 0.88 0.66 1qxfA17 ILE 19 HG12 -0.06 -0.07 -0.23 -0.04 1.49 1.09 1qxfA17 PHE 20 H -0.22 0.09 0.10 -0.55 8.34 7.75 1qxfA17 PHE 20 HA -0.02 0.16 0.64 -0.75 4.62 4.65 1qxfA17 PHE 20 HB3 -0.01 0.12 -0.10 -0.04 3.06 3.03 1qxfA17 PHE 20 HD2 0.01 0.07 -0.08 -0.04 7.28 7.24 1qxfA17 PHE 20 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 1qxfA17 PHE 20 HZ -0.00 0.01 -0.06 -0.04 7.32 7.24 1qxfA17 PHE 20 HB2 0.00 -0.09 -0.07 -0.04 3.15 2.96 1qxfA17 ASP 21 H 0.04 0.25 0.07 -0.55 8.40 8.21 1qxfA17 ASP 21 HA -0.07 0.04 0.49 -0.75 4.63 4.34 1qxfA17 ASP 21 HB3 -0.38 0.04 0.07 -0.04 2.70 2.38 1qxfA17 ASP 21 HB2 -0.16 -0.00 0.07 -0.04 2.71 2.57 1qxfA17 HIS 22 H 0.16 0.08 -0.02 -0.55 8.41 8.09 1qxfA17 HIS 22 HA 0.02 -0.09 0.20 -0.75 4.63 4.01 1qxfA17 HIS 22 HB3 0.01 -0.17 0.22 -0.04 3.20 3.22 1qxfA17 HIS 22 HD2 0.01 -0.03 -0.03 -0.04 6.97 6.87 1qxfA17 HIS 22 HE1 -0.00 -0.08 0.02 -0.04 7.75 7.65 1qxfA17 HIS 22 HB2 0.02 0.16 0.35 -0.04 3.26 3.74 1qxfA17 PRO 23 HA 0.07 0.15 0.36 -0.51 4.44 4.52 1qxfA17 PRO 23 HB3 0.22 -0.01 0.03 -0.04 2.02 2.23 1qxfA17 PRO 23 HG3 0.12 0.06 -0.03 -0.04 2.03 2.14 1qxfA17 PRO 23 HD3 0.13 0.12 0.01 -0.04 3.65 3.86 1qxfA17 PRO 23 HB2 0.11 -0.08 0.12 -0.04 2.28 2.39 1qxfA17 PRO 23 HG2 0.08 0.12 -0.14 -0.04 2.03 2.05 1qxfA17 PRO 23 HD2 0.11 -0.01 -0.07 -0.04 3.68 3.66 1qxfA17 SER 24 H 0.05 -0.03 0.17 -0.55 8.46 8.10 1qxfA17 SER 24 HA 0.02 0.25 0.96 -0.75 4.49 4.97 1qxfA17 SER 24 HB3 0.00 0.03 -0.02 -0.04 3.93 3.91 1qxfA17 SER 24 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 1qxfA17 THR 25 H 0.05 -0.07 0.15 -0.55 8.28 7.86 1qxfA17 THR 25 HA 0.03 0.22 0.88 -0.75 4.39 4.77 1qxfA17 THR 25 HB 0.03 0.12 0.05 -0.04 4.32 4.49 1qxfA17 THR 25 HG23 0.02 0.03 -0.02 -0.04 1.22 1.21 1qxfA17 ILE 26 H 0.02 0.11 0.15 -0.55 8.25 7.98 1qxfA17 ILE 26 HA 0.03 0.12 0.49 -0.75 4.18 4.07 1qxfA17 ILE 26 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 1qxfA17 ILE 26 HG13 0.02 -0.04 0.12 -0.04 1.21 1.27 1qxfA17 ILE 26 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 1qxfA17 ILE 26 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 1qxfA17 ILE 26 HG12 0.02 0.04 0.08 -0.04 1.49 1.58 1qxfA17 VAL 27 H 0.03 0.50 0.29 -0.55 8.24 8.51 1qxfA17 VAL 27 HA 0.03 0.19 0.92 -0.75 4.13 4.50 1qxfA17 VAL 27 HB 0.02 -0.14 0.20 -0.04 2.12 2.16 1qxfA17 VAL 27 HG13 -0.00 0.01 -0.16 -0.04 0.97 0.78 1qxfA17 VAL 27 HG23 0.06 0.04 -0.12 -0.04 0.95 0.88 1qxfA17 LYS 28 H 0.01 0.25 0.08 -0.55 8.42 8.21 1qxfA17 LYS 28 HA 0.01 0.18 0.67 -0.75 4.32 4.43 1qxfA17 LYS 28 HB3 0.01 0.06 -0.21 -0.04 1.79 1.61 1qxfA17 LYS 28 HG3 0.01 -0.08 -0.36 -0.04 1.46 0.98 1qxfA17 LYS 28 HD3 0.01 0.06 -0.05 -0.04 1.68 1.65 1qxfA17 LYS 28 HE3 0.01 -0.06 -0.18 -0.04 2.99 2.72 1qxfA17 LYS 28 HB2 0.01 0.01 -0.04 -0.04 1.87 1.82 1qxfA17 LYS 28 HG2 0.01 0.21 -0.23 -0.04 1.46 1.40 1qxfA17 LYS 28 HD2 0.01 0.01 -0.08 -0.04 1.69 1.58 1qxfA17 LYS 28 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 1qxfA17 CYS 29 H 0.01 0.74 0.12 -0.55 8.50 8.82 1qxfA17 CYS 29 HA 0.01 0.07 0.41 -0.75 4.58 4.31 1qxfA17 CYS 29 HB3 0.01 -0.44 0.25 -0.04 2.97 2.75 1qxfA17 CYS 29 HB2 0.01 0.29 0.23 -0.04 2.97 3.45 1qxfA17 ILE 30 H 0.01 0.16 0.19 -0.55 8.25 8.06 1qxfA17 ILE 30 HA 0.01 0.16 0.30 -0.75 4.18 3.90 1qxfA17 ILE 30 HB 0.01 0.05 0.11 -0.04 1.89 2.02 1qxfA17 ILE 30 HG13 0.04 -0.04 -0.13 -0.04 1.21 1.04 1qxfA17 ILE 30 HG23 -0.00 0.04 0.06 -0.04 0.93 0.99 1qxfA17 ILE 30 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 1qxfA17 ILE 30 HG12 0.02 -0.03 0.06 -0.04 1.49 1.49 1qxfA17 ILE 31 H 0.03 -0.19 -0.62 -0.55 8.25 6.91 1qxfA17 ILE 31 HA -0.01 0.18 0.49 -0.75 4.18 4.09 1qxfA17 ILE 31 HB 0.01 -0.24 0.13 -0.04 1.89 1.75 1qxfA17 ILE 31 HG13 0.11 0.04 -0.02 -0.04 1.21 1.30 1qxfA17 ILE 31 HG23 -0.08 0.04 -0.04 -0.04 0.93 0.81 1qxfA17 ILE 31 HD13 0.10 0.03 -0.18 -0.04 0.88 0.78 1qxfA17 ILE 31 HG12 0.09 -0.13 -0.01 -0.04 1.49 1.40 1qxfA17 CYS 32 H 0.00 -0.16 0.05 -0.55 8.50 7.85 1qxfA17 CYS 32 HA -0.01 0.27 0.79 -0.75 4.58 4.87 1qxfA17 CYS 32 HB3 -0.00 -0.17 0.11 -0.04 2.97 2.86 1qxfA17 CYS 32 HB2 -0.01 0.05 0.02 -0.04 2.97 2.99 1qxfA17 GLY 33 H 0.01 -0.37 0.19 -0.55 8.43 7.71 1qxfA17 GLY 33 HA2 0.01 0.24 0.19 -0.51 4.01 3.93 1qxfA17 GLY 33 HA3 0.00 0.23 0.83 -0.51 4.01 4.56 1qxfA17 ARG 34 H 0.01 -0.17 0.25 -0.55 8.46 7.99 1qxfA17 ARG 34 HA 0.01 0.26 0.76 -0.75 4.34 4.61 1qxfA17 ARG 34 HB3 0.01 -0.07 0.11 -0.04 1.80 1.81 1qxfA17 ARG 34 HG3 0.01 0.35 -0.41 -0.04 1.67 1.57 1qxfA17 ARG 34 HD3 0.01 0.01 0.03 -0.04 3.22 3.22 1qxfA17 ARG 34 HB2 0.01 0.11 0.10 -0.04 1.90 2.07 1qxfA17 ARG 34 HG2 0.01 -0.19 -0.12 -0.04 1.67 1.33 1qxfA17 ARG 34 HD2 0.01 -0.14 0.03 -0.04 3.22 3.07 1qxfA17 THR 35 H 0.01 0.16 0.18 -0.55 8.28 8.09 1qxfA17 THR 35 HA 0.01 0.24 0.64 -0.75 4.39 4.52 1qxfA17 THR 35 HB 0.01 0.00 0.14 -0.04 4.32 4.43 1qxfA17 THR 35 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.07 1qxfA17 VAL 36 H 0.01 0.59 0.39 -0.55 8.24 8.68 1qxfA17 VAL 36 HA 0.01 0.23 0.85 -0.75 4.13 4.46 1qxfA17 VAL 36 HB -0.00 -0.02 -0.08 -0.04 2.12 1.97 1qxfA17 VAL 36 HG13 0.00 -0.02 -0.17 -0.04 0.97 0.75 1qxfA17 VAL 36 HG23 -0.00 0.01 -0.21 -0.04 0.95 0.71 1qxfA17 ALA 37 H 0.01 0.24 0.25 -0.55 8.40 8.37 1qxfA17 ALA 37 HA 0.02 0.04 0.83 -0.75 4.34 4.48 1qxfA17 ALA 37 HB3 0.04 0.02 -0.08 -0.04 1.41 1.35 1qxfA17 GLU 38 H 0.02 0.52 0.27 -0.55 8.60 8.86 1qxfA17 GLU 38 HA 0.02 0.19 1.02 -0.75 4.29 4.77 1qxfA17 GLU 38 HB3 0.01 0.05 -0.15 -0.04 1.99 1.86 1qxfA17 GLU 38 HG3 0.01 -0.06 -0.14 -0.04 2.34 2.12 1qxfA17 GLU 38 HB2 0.01 -0.02 0.01 -0.04 2.09 2.05 1qxfA17 GLU 38 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1qxfA17 PRO 39 HA 0.02 -0.01 0.45 -0.51 4.44 4.39 1qxfA17 PRO 39 HB3 0.03 0.04 -0.31 -0.04 2.02 1.73 1qxfA17 PRO 39 HG3 0.02 -0.05 -0.36 -0.04 2.03 1.60 1qxfA17 PRO 39 HD3 0.02 0.10 0.05 -0.04 3.65 3.78 1qxfA17 PRO 39 HB2 0.01 0.06 -0.02 -0.04 2.28 2.29 1qxfA17 PRO 39 HG2 0.01 0.02 0.03 -0.04 2.03 2.05 1qxfA17 PRO 39 HD2 0.01 0.09 0.10 -0.04 3.68 3.84 1qxfA17 THR 40 H -0.01 0.15 0.18 -0.55 8.28 8.05 1qxfA17 THR 40 HA -0.01 0.07 0.58 -0.75 4.39 4.28 1qxfA17 THR 40 HB -0.02 -0.05 -0.01 -0.04 4.32 4.20 1qxfA17 THR 40 HG23 -0.06 0.07 -0.23 -0.04 1.22 0.96 1qxfA17 GLY 41 H -0.02 0.07 0.07 -0.55 8.43 8.00 1qxfA17 GLY 41 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 1qxfA17 GLY 41 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.82 1qxfA17 GLY 42 H -0.01 0.04 0.19 -0.55 8.43 8.11 1qxfA17 GLY 42 HA2 -0.01 -0.11 0.40 -0.51 4.01 3.77 1qxfA17 GLY 42 HA3 -0.02 0.09 0.66 -0.51 4.01 4.23 1qxfA17 LYS 43 H -0.01 -0.02 0.10 -0.55 8.42 7.94 1qxfA17 LYS 43 HA 0.03 0.02 0.44 -0.75 4.32 4.05 1qxfA17 LYS 43 HB3 -0.17 0.07 0.08 -0.04 1.79 1.74 1qxfA17 LYS 43 HG3 0.03 -0.10 -0.01 -0.04 1.46 1.35 1qxfA17 LYS 43 HD3 0.22 0.03 0.04 -0.04 1.68 1.92 1qxfA17 LYS 43 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.96 1qxfA17 LYS 43 HB2 -0.08 0.12 -0.30 -0.04 1.87 1.57 1qxfA17 LYS 43 HG2 0.09 0.09 0.13 -0.04 1.46 1.74 1qxfA17 LYS 43 HD2 0.12 0.01 -0.01 -0.04 1.69 1.77 1qxfA17 LYS 43 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.95 1qxfA17 GLY 44 H 0.08 0.21 -0.00 -0.55 8.43 8.18 1qxfA17 GLY 44 HA2 0.00 -0.14 0.50 -0.51 4.01 3.87 1qxfA17 GLY 44 HA3 0.07 -0.02 0.19 -0.51 4.01 3.74 1qxfA17 ASN 45 H 0.02 0.60 0.28 -0.55 8.53 8.88 1qxfA17 ASN 45 HA 0.02 0.22 1.03 -0.75 4.76 5.27 1qxfA17 ASN 45 HB3 0.00 -0.07 -0.06 -0.04 2.79 2.63 1qxfA17 ASN 45 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 1qxfA17 ASN 45 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.65 1qxfA17 ASN 45 HB2 -0.03 0.02 0.08 -0.04 2.88 2.91 1qxfA17 ILE 46 H 0.13 0.21 0.14 -0.55 8.25 8.18 1qxfA17 ILE 46 HA 0.04 0.05 0.75 -0.75 4.18 4.27 1qxfA17 ILE 46 HB 0.04 0.05 0.21 -0.04 1.89 2.15 1qxfA17 ILE 46 HG13 0.10 0.00 0.04 -0.04 1.21 1.32 1qxfA17 ILE 46 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.81 1qxfA17 ILE 46 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.66 1qxfA17 ILE 46 HG12 0.07 -0.01 -0.08 -0.04 1.49 1.43 1qxfA17 LYS 47 H 0.02 0.33 0.38 -0.55 8.42 8.59 1qxfA17 LYS 47 HA 0.01 0.15 0.71 -0.75 4.32 4.43 1qxfA17 LYS 47 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 1qxfA17 LYS 47 HG3 0.01 -0.16 -0.06 -0.04 1.46 1.21 1qxfA17 LYS 47 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1qxfA17 LYS 47 HE3 0.01 -0.07 -0.17 -0.04 2.99 2.72 1qxfA17 LYS 47 HB2 0.01 0.00 -0.04 -0.04 1.87 1.80 1qxfA17 LYS 47 HG2 0.02 0.01 -0.27 -0.04 1.46 1.18 1qxfA17 LYS 47 HD2 0.01 0.03 -0.05 -0.04 1.69 1.63 1qxfA17 LYS 47 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 1qxfA17 ALA 48 H 0.01 0.25 -0.59 -0.55 8.40 7.52 1qxfA17 ALA 48 HA 0.00 0.09 0.78 -0.75 4.34 4.46 1qxfA17 ALA 48 HB3 -0.01 0.05 -0.10 -0.04 1.41 1.31 1qxfA17 GLU 49 H -0.01 0.23 0.20 -0.55 8.60 8.48 1qxfA17 GLU 49 HA -0.01 0.07 0.58 -0.75 4.29 4.18 1qxfA17 GLU 49 HB3 -0.01 0.00 0.12 -0.04 1.99 2.06 1qxfA17 GLU 49 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 1qxfA17 GLU 49 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.13 1qxfA17 GLU 49 HG2 -0.01 0.04 -0.22 -0.04 2.34 2.10 1qxfA17 ILE 50 H -0.02 0.15 0.25 -0.55 8.25 8.08 1qxfA17 ILE 50 HA -0.04 0.02 0.73 -0.75 4.18 4.13 1qxfA17 ILE 50 HB -0.04 0.01 0.06 -0.04 1.89 1.89 1qxfA17 ILE 50 HG13 -0.02 0.07 0.10 -0.04 1.21 1.32 1qxfA17 ILE 50 HG23 -0.10 -0.01 -0.14 -0.04 0.93 0.64 1qxfA17 ILE 50 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.71 1qxfA17 ILE 50 HG12 -0.04 -0.03 -0.14 -0.04 1.49 1.24 1qxfA17 ILE 51 H -0.05 0.51 0.31 -0.55 8.25 8.47 1qxfA17 ILE 51 HA -0.02 0.18 0.91 -0.75 4.18 4.50 1qxfA17 ILE 51 HB -0.03 0.08 0.11 -0.04 1.89 2.00 1qxfA17 ILE 51 HG13 -0.01 0.04 -0.08 -0.04 1.21 1.12 1qxfA17 ILE 51 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.75 1qxfA17 ILE 51 HD13 -0.03 -0.03 -0.35 -0.04 0.88 0.43 1qxfA17 ILE 51 HG12 -0.02 -0.03 -0.09 -0.04 1.49 1.31 1qxfA17 GLU 52 H -0.03 0.26 0.25 -0.55 8.60 8.54 1qxfA17 GLU 52 HA 0.01 0.17 0.60 -0.75 4.29 4.31 1qxfA17 GLU 52 HB3 0.04 0.06 -0.22 -0.04 1.99 1.83 1qxfA17 GLU 52 HG3 0.10 0.25 0.00 -0.04 2.34 2.65 1qxfA17 GLU 52 HB2 0.12 -0.05 0.20 -0.04 2.09 2.33 1qxfA17 GLU 52 HG2 0.03 -0.10 -0.16 -0.04 2.34 2.08 1qxfA17 TYR 53 H 0.33 0.15 0.18 -0.55 8.29 8.40 1qxfA17 TYR 53 HA 0.14 0.06 0.73 -0.75 4.56 4.73 1qxfA17 TYR 53 HB3 0.31 0.15 0.05 -0.04 2.98 3.45 1qxfA17 TYR 53 HD2 -0.04 0.02 0.10 -0.04 7.15 7.19 1qxfA17 TYR 53 HE2 -0.08 -0.01 0.01 -0.04 6.85 6.72 1qxfA17 TYR 53 HB2 0.10 -0.03 0.16 -0.04 3.06 3.25 1qxfA17 VAL 54 H 0.42 0.15 0.02 -0.55 8.24 8.28 1qxfA17 VAL 54 HA -0.01 0.20 0.66 -0.75 4.13 4.22 1qxfA17 VAL 54 HB -0.24 -0.06 -0.03 -0.04 2.12 1.75 1qxfA17 VAL 54 HG13 -0.08 0.00 0.01 -0.04 0.97 0.86 1qxfA17 VAL 54 HG23 0.10 0.00 -0.23 -0.04 0.95 0.78 1qxfA17 ASP 55 H -0.18 0.11 0.13 -0.55 8.40 7.91 1qxfA17 ASP 55 HA -0.24 0.25 0.78 -0.75 4.63 4.67 1qxfA17 ASP 55 HB3 -0.12 0.02 -0.04 -0.04 2.70 2.52 1qxfA17 ASP 55 HB2 -0.09 -0.02 0.07 -0.04 2.71 2.63 1qxfA17 GLN 56 H -0.35 -0.06 -0.07 -0.55 8.47 7.44 1qxfA17 GLN 56 HA -0.18 0.12 0.54 -0.75 4.36 4.08 1qxfA17 GLN 56 HB3 -0.13 -0.01 0.07 -0.04 2.02 1.92 1qxfA17 GLN 56 HG3 -0.31 -0.06 0.04 -0.04 2.39 2.02 1qxfA17 GLN 56 HE21 -0.10 0.03 -0.10 -0.04 6.97 6.76 1qxfA17 GLN 56 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1qxfA17 GLN 56 HB2 -0.11 0.11 0.04 -0.04 2.15 2.15 1qxfA17 GLN 56 HG2 -0.16 -0.06 0.05 -0.04 2.40 2.19 1qxfA17 ILE 57 H -0.18 0.28 0.24 -0.55 8.25 8.04 1qxfA17 ILE 57 HA 0.13 0.05 0.48 -0.75 4.18 4.08 1qxfA17 ILE 57 HB 0.04 0.07 0.03 -0.04 1.89 1.99 1qxfA17 ILE 57 HG13 -0.14 0.30 0.08 -0.04 1.21 1.41 1qxfA17 ILE 57 HG23 0.26 -0.00 0.06 -0.04 0.93 1.21 1qxfA17 ILE 57 HD13 0.09 -0.01 0.02 -0.04 0.88 0.95 1qxfA17 ILE 57 HG12 -0.03 -0.04 -0.13 -0.04 1.49 1.25 1qxfA17 GLU 58 H 0.14 0.07 0.04 -0.55 8.60 8.30 1qxfA17 GLU 58 HA 0.01 0.23 0.53 -0.75 4.29 4.31 1qxfA17 GLU 58 HB3 -0.35 0.01 0.07 -0.04 1.99 1.68 1qxfA17 GLU 58 HG3 -0.05 0.02 0.02 -0.04 2.34 2.28 1qxfA17 GLU 58 HB2 -0.25 0.05 0.03 -0.04 2.09 1.88 1qxfA17 GLU 58 HG2 -0.23 -0.01 0.01 -0.04 2.34 2.07