============================================================================= 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 11.752 -6.883 -12.937 -99.200 -91.000 PHE 5 1.000 9.271 3.688 -7.300 -99.200 -91.000 HIS 15 0.900 2.625 7.280 9.794 -99.200 -91.000 PHE 20 1.000 6.977 -4.404 -1.617 -99.200 -91.000 HIS 22 0.900 -2.482 -4.194 -8.248 -99.200 -91.000 TYR 53 0.840 3.645 5.841 -9.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qxfA3 MET 1 HA -0.10 -0.03 0.18 -0.75 4.52 3.82 1qxfA3 MET 1 HB3 -0.06 -0.09 0.06 -0.04 2.03 1.90 1qxfA3 MET 1 HG3 -0.15 -0.00 -0.00 -0.04 2.56 2.36 1qxfA3 MET 1 HE3 -0.05 0.00 -0.01 -0.04 2.10 2.00 1qxfA3 MET 1 HB2 -0.05 -0.01 0.05 -0.04 2.15 2.10 1qxfA3 MET 1 HG2 -0.36 0.01 -0.18 -0.04 2.63 2.05 1qxfA3 HIS 2 H 0.13 0.11 0.07 -0.55 8.41 8.18 1qxfA3 HIS 2 HA -0.04 0.09 0.71 -0.75 4.63 4.63 1qxfA3 HIS 2 HB3 -0.03 0.01 0.04 -0.04 3.20 3.18 1qxfA3 HIS 2 HD2 -0.02 0.02 0.05 -0.04 6.97 6.97 1qxfA3 HIS 2 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 1qxfA3 HIS 2 HB2 -0.02 -0.01 0.05 -0.04 3.26 3.24 1qxfA3 SER 3 H -0.01 0.08 0.14 -0.55 8.46 8.13 1qxfA3 SER 3 HA -0.02 0.05 0.35 -0.75 4.49 4.11 1qxfA3 SER 3 HB3 -0.07 0.02 0.02 -0.04 3.93 3.86 1qxfA3 SER 3 HB2 -0.14 -0.06 0.11 -0.04 3.95 3.81 1qxfA3 ARG 4 H -0.01 0.06 0.20 -0.55 8.46 8.16 1qxfA3 ARG 4 HA -0.11 0.15 0.70 -0.75 4.34 4.31 1qxfA3 ARG 4 HB3 -0.15 0.04 0.00 -0.04 1.80 1.65 1qxfA3 ARG 4 HG3 -0.24 0.05 0.07 -0.04 1.67 1.51 1qxfA3 ARG 4 HD3 -0.13 -0.03 0.02 -0.04 3.22 3.04 1qxfA3 ARG 4 HB2 -0.06 0.01 0.13 -0.04 1.90 1.94 1qxfA3 ARG 4 HG2 -0.54 -0.05 0.10 -0.04 1.67 1.14 1qxfA3 ARG 4 HD2 -0.08 -0.04 0.02 -0.04 3.22 3.08 1qxfA3 PHE 5 H -0.88 0.13 0.16 -0.55 8.34 7.20 1qxfA3 PHE 5 HA 0.18 0.17 0.75 -0.75 4.62 4.97 1qxfA3 PHE 5 HB3 0.13 0.11 -0.01 -0.04 3.06 3.25 1qxfA3 PHE 5 HD2 0.15 -0.18 -0.00 -0.04 7.28 7.20 1qxfA3 PHE 5 HE2 0.08 -0.05 0.02 -0.04 7.38 7.39 1qxfA3 PHE 5 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.28 1qxfA3 PHE 5 HB2 0.10 -0.07 -0.08 -0.04 3.15 3.05 1qxfA3 VAL 6 H 0.17 0.40 0.17 -0.55 8.24 8.44 1qxfA3 VAL 6 HA 0.05 0.05 0.82 -0.75 4.13 4.29 1qxfA3 VAL 6 HB -0.16 0.01 -0.03 -0.04 2.12 1.90 1qxfA3 VAL 6 HG13 0.00 0.08 -0.44 -0.04 0.97 0.57 1qxfA3 VAL 6 HG23 0.00 0.07 -0.17 -0.04 0.95 0.82 1qxfA3 LYS 7 H 0.01 0.68 0.36 -0.55 8.42 8.92 1qxfA3 LYS 7 HA 0.00 0.09 0.97 -0.75 4.32 4.63 1qxfA3 LYS 7 HB3 0.02 0.16 0.02 -0.04 1.79 1.96 1qxfA3 LYS 7 HG3 -0.02 0.17 -0.11 -0.04 1.46 1.46 1qxfA3 LYS 7 HD3 -0.02 -0.00 -0.10 -0.04 1.68 1.52 1qxfA3 LYS 7 HE3 -0.01 -0.07 -0.07 -0.04 2.99 2.80 1qxfA3 LYS 7 HB2 0.02 -0.09 -0.01 -0.04 1.87 1.74 1qxfA3 LYS 7 HG2 -0.01 -0.13 -0.19 -0.04 1.46 1.09 1qxfA3 LYS 7 HD2 0.00 0.02 -0.10 -0.04 1.69 1.56 1qxfA3 LYS 7 HE2 -0.02 0.02 -0.14 -0.04 2.99 2.81 1qxfA3 VAL 8 H -0.02 0.70 0.53 -0.55 8.24 8.90 1qxfA3 VAL 8 HA -0.02 0.09 1.04 -0.75 4.13 4.47 1qxfA3 VAL 8 HB -0.02 0.01 -0.13 -0.04 2.12 1.95 1qxfA3 VAL 8 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.68 1qxfA3 VAL 8 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 1qxfA3 LYS 9 H -0.02 0.63 0.18 -0.55 8.42 8.66 1qxfA3 LYS 9 HA -0.01 0.08 1.06 -0.75 4.32 4.69 1qxfA3 LYS 9 HB3 -0.02 0.06 -0.03 -0.04 1.79 1.77 1qxfA3 LYS 9 HG3 -0.04 -0.10 -0.90 -0.04 1.46 0.37 1qxfA3 LYS 9 HD3 -0.03 -0.04 -0.15 -0.04 1.68 1.42 1qxfA3 LYS 9 HE3 -0.01 0.08 -0.13 -0.04 2.99 2.88 1qxfA3 LYS 9 HB2 -0.03 -0.05 -0.20 -0.04 1.87 1.55 1qxfA3 LYS 9 HG2 -0.01 0.09 -0.48 -0.04 1.46 1.02 1qxfA3 LYS 9 HD2 -0.05 -0.02 -0.18 -0.04 1.69 1.40 1qxfA3 LYS 9 HE2 -0.01 -0.07 -0.14 -0.04 2.99 2.73 1qxfA3 CYS 10 H 0.02 0.82 0.25 -0.55 8.50 9.05 1qxfA3 CYS 10 HA 0.00 0.17 0.58 -0.75 4.58 4.57 1qxfA3 CYS 10 HB3 0.04 -0.27 0.17 -0.04 2.97 2.87 1qxfA3 CYS 10 HB2 0.03 0.10 0.13 -0.04 2.97 3.19 1qxfA3 PRO 11 HA 0.00 0.19 0.55 -0.51 4.44 4.67 1qxfA3 PRO 11 HB3 -0.00 0.04 0.15 -0.04 2.02 2.16 1qxfA3 PRO 11 HG3 -0.01 0.10 0.24 -0.04 2.03 2.32 1qxfA3 PRO 11 HD3 -0.00 0.22 0.47 -0.04 3.65 4.29 1qxfA3 PRO 11 HB2 -0.00 0.07 0.04 -0.04 2.28 2.34 1qxfA3 PRO 11 HG2 -0.00 0.07 0.20 -0.04 2.03 2.25 1qxfA3 PRO 11 HD2 -0.00 0.01 0.35 -0.04 3.68 4.00 1qxfA3 ASP 12 H 0.00 0.08 0.06 -0.55 8.40 7.99 1qxfA3 ASP 12 HA 0.00 0.22 0.59 -0.75 4.63 4.69 1qxfA3 ASP 12 HB3 0.00 -0.00 -0.06 -0.04 2.70 2.59 1qxfA3 ASP 12 HB2 0.00 -0.03 0.16 -0.04 2.71 2.80 1qxfA3 CYS 13 H 0.01 -0.06 -0.08 -0.55 8.50 7.82 1qxfA3 CYS 13 HA 0.01 0.17 0.49 -0.75 4.58 4.50 1qxfA3 CYS 13 HB3 0.06 -0.08 0.04 -0.04 2.97 2.95 1qxfA3 CYS 13 HB2 0.02 -0.07 0.14 -0.04 2.97 3.02 1qxfA3 GLU 14 H 0.02 0.09 -0.53 -0.55 8.60 7.64 1qxfA3 GLU 14 HA 0.01 0.20 0.30 -0.75 4.29 4.05 1qxfA3 GLU 14 HB3 0.01 -0.07 0.13 -0.04 1.99 2.02 1qxfA3 GLU 14 HG3 0.01 0.12 -0.61 -0.04 2.34 1.82 1qxfA3 GLU 14 HB2 0.03 0.20 0.08 -0.04 2.09 2.36 1qxfA3 GLU 14 HG2 0.01 0.17 -0.16 -0.04 2.34 2.32 1qxfA3 HIS 15 H 0.11 -0.19 -0.55 -0.55 8.41 7.24 1qxfA3 HIS 15 HA -0.01 0.23 0.80 -0.75 4.63 4.90 1qxfA3 HIS 15 HB3 -0.01 -0.15 -0.04 -0.04 3.20 2.96 1qxfA3 HIS 15 HD2 -0.01 0.04 0.02 -0.04 6.97 6.97 1qxfA3 HIS 15 HE1 -0.01 0.00 0.06 -0.04 7.75 7.75 1qxfA3 HIS 15 HB2 -0.01 0.11 -0.06 -0.04 3.26 3.26 1qxfA3 GLU 16 H -0.65 0.16 0.17 -0.55 8.60 7.74 1qxfA3 GLU 16 HA -0.06 0.10 0.87 -0.75 4.29 4.46 1qxfA3 GLU 16 HB3 -0.08 0.05 -0.00 -0.04 1.99 1.92 1qxfA3 GLU 16 HG3 -0.14 0.00 -0.04 -0.04 2.34 2.12 1qxfA3 GLU 16 HB2 -0.22 -0.03 0.12 -0.04 2.09 1.91 1qxfA3 GLU 16 HG2 -0.07 0.03 -0.09 -0.04 2.34 2.17 1qxfA3 GLN 17 H -0.01 1.20 0.56 -0.55 8.47 9.67 1qxfA3 GLN 17 HA 0.03 0.15 0.80 -0.75 4.36 4.59 1qxfA3 GLN 17 HB3 -0.01 0.01 -0.14 -0.04 2.02 1.83 1qxfA3 GLN 17 HG3 0.03 -0.18 -0.06 -0.04 2.39 2.14 1qxfA3 GLN 17 HE21 -0.03 -0.06 -0.06 -0.04 6.97 6.78 1qxfA3 GLN 17 HE22 -0.04 0.10 0.03 -0.04 7.69 7.73 1qxfA3 GLN 17 HB2 0.03 -0.06 -0.16 -0.04 2.15 1.91 1qxfA3 GLN 17 HG2 0.13 0.20 -0.06 -0.04 2.40 2.62 1qxfA3 VAL 18 H -0.03 0.22 0.14 -0.55 8.24 8.02 1qxfA3 VAL 18 HA -0.03 0.17 1.19 -0.75 4.13 4.71 1qxfA3 VAL 18 HB -0.04 0.00 0.15 -0.04 2.12 2.20 1qxfA3 VAL 18 HG13 0.00 0.03 -0.13 -0.04 0.97 0.83 1qxfA3 VAL 18 HG23 -0.01 -0.03 -0.15 -0.04 0.95 0.72 1qxfA3 ILE 19 H -0.06 0.43 0.27 -0.55 8.25 8.33 1qxfA3 ILE 19 HA -0.42 0.18 0.85 -0.75 4.18 4.04 1qxfA3 ILE 19 HB -0.13 0.00 0.05 -0.04 1.89 1.78 1qxfA3 ILE 19 HG13 -0.04 0.05 -0.14 -0.04 1.21 1.05 1qxfA3 ILE 19 HG23 -0.10 0.03 -0.36 -0.04 0.93 0.46 1qxfA3 ILE 19 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.65 1qxfA3 ILE 19 HG12 -0.04 -0.07 -0.20 -0.04 1.49 1.14 1qxfA3 PHE 20 H -0.37 0.08 0.09 -0.55 8.34 7.59 1qxfA3 PHE 20 HA 0.06 0.19 0.57 -0.75 4.62 4.68 1qxfA3 PHE 20 HB3 0.05 0.11 -0.07 -0.04 3.06 3.10 1qxfA3 PHE 20 HD2 0.06 0.03 -0.07 -0.04 7.28 7.26 1qxfA3 PHE 20 HE2 0.05 0.01 -0.06 -0.04 7.38 7.35 1qxfA3 PHE 20 HZ 0.04 0.02 -0.04 -0.04 7.32 7.30 1qxfA3 PHE 20 HB2 0.04 -0.07 -0.07 -0.04 3.15 3.01 1qxfA3 ASP 21 H 0.20 0.28 0.09 -0.55 8.40 8.42 1qxfA3 ASP 21 HA 0.16 0.05 0.57 -0.75 4.63 4.66 1qxfA3 ASP 21 HB3 0.09 0.00 0.00 -0.04 2.70 2.75 1qxfA3 ASP 21 HB2 0.23 0.00 -0.00 -0.04 2.71 2.90 1qxfA3 HIS 22 H 0.09 0.08 0.00 -0.55 8.41 8.04 1qxfA3 HIS 22 HA 0.03 -0.03 0.37 -0.75 4.63 4.25 1qxfA3 HIS 22 HB3 0.01 -0.18 0.28 -0.04 3.20 3.27 1qxfA3 HIS 22 HD2 0.00 -0.09 0.04 -0.04 6.97 6.89 1qxfA3 HIS 22 HE1 -0.00 -0.05 -0.00 -0.04 7.75 7.65 1qxfA3 HIS 22 HB2 0.02 0.22 0.28 -0.04 3.26 3.74 1qxfA3 PRO 23 HA 0.11 0.13 0.34 -0.51 4.44 4.51 1qxfA3 PRO 23 HB3 0.24 -0.02 -0.01 -0.04 2.02 2.19 1qxfA3 PRO 23 HG3 0.09 0.06 -0.08 -0.04 2.03 2.05 1qxfA3 PRO 23 HD3 0.08 0.07 -0.04 -0.04 3.65 3.71 1qxfA3 PRO 23 HB2 0.11 -0.02 0.06 -0.04 2.28 2.39 1qxfA3 PRO 23 HG2 0.05 0.10 -0.20 -0.04 2.03 1.94 1qxfA3 PRO 23 HD2 0.02 -0.02 -0.09 -0.04 3.68 3.55 1qxfA3 SER 24 H 0.07 -0.06 0.15 -0.55 8.46 8.08 1qxfA3 SER 24 HA 0.03 0.34 0.95 -0.75 4.49 5.06 1qxfA3 SER 24 HB3 0.03 -0.04 0.00 -0.04 3.93 3.88 1qxfA3 SER 24 HB2 0.02 -0.02 0.01 -0.04 3.95 3.92 1qxfA3 THR 25 H 0.06 -0.09 0.14 -0.55 8.28 7.84 1qxfA3 THR 25 HA 0.03 0.22 0.88 -0.75 4.39 4.76 1qxfA3 THR 25 HB 0.03 0.11 0.05 -0.04 4.32 4.47 1qxfA3 THR 25 HG23 0.03 0.01 -0.04 -0.04 1.22 1.17 1qxfA3 ILE 26 H 0.02 0.10 0.14 -0.55 8.25 7.96 1qxfA3 ILE 26 HA 0.01 0.11 0.49 -0.75 4.18 4.04 1qxfA3 ILE 26 HB 0.01 -0.02 0.09 -0.04 1.89 1.92 1qxfA3 ILE 26 HG13 0.01 -0.02 0.11 -0.04 1.21 1.27 1qxfA3 ILE 26 HG23 0.00 0.01 -0.03 -0.04 0.93 0.87 1qxfA3 ILE 26 HD13 0.00 0.00 0.02 -0.04 0.88 0.87 1qxfA3 ILE 26 HG12 0.00 0.02 0.06 -0.04 1.49 1.54 1qxfA3 VAL 27 H 0.00 0.60 0.31 -0.55 8.24 8.60 1qxfA3 VAL 27 HA 0.00 0.18 0.86 -0.75 4.13 4.41 1qxfA3 VAL 27 HB -0.01 -0.17 0.17 -0.04 2.12 2.07 1qxfA3 VAL 27 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.74 1qxfA3 VAL 27 HG23 0.02 0.05 -0.11 -0.04 0.95 0.87 1qxfA3 LYS 28 H -0.00 0.27 0.07 -0.55 8.42 8.20 1qxfA3 LYS 28 HA -0.01 0.15 0.67 -0.75 4.32 4.38 1qxfA3 LYS 28 HB3 -0.01 0.09 -0.16 -0.04 1.79 1.67 1qxfA3 LYS 28 HG3 -0.00 -0.05 -0.26 -0.04 1.46 1.11 1qxfA3 LYS 28 HD3 -0.00 0.34 0.02 -0.04 1.68 2.00 1qxfA3 LYS 28 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1qxfA3 LYS 28 HB2 -0.00 0.01 -0.01 -0.04 1.87 1.82 1qxfA3 LYS 28 HG2 -0.00 -0.04 -0.29 -0.04 1.46 1.08 1qxfA3 LYS 28 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1qxfA3 LYS 28 HE2 -0.00 -0.06 -0.05 -0.04 2.99 2.84 1qxfA3 CYS 29 H -0.01 0.76 0.10 -0.55 8.50 8.80 1qxfA3 CYS 29 HA -0.01 0.05 0.33 -0.75 4.58 4.20 1qxfA3 CYS 29 HB3 -0.01 -0.47 0.21 -0.04 2.97 2.65 1qxfA3 CYS 29 HB2 -0.01 0.28 0.21 -0.04 2.97 3.41 1qxfA3 ILE 30 H -0.02 0.12 0.15 -0.55 8.25 7.95 1qxfA3 ILE 30 HA -0.02 0.21 0.44 -0.75 4.18 4.06 1qxfA3 ILE 30 HB -0.03 0.05 0.10 -0.04 1.89 1.97 1qxfA3 ILE 30 HG13 -0.04 -0.13 0.01 -0.04 1.21 1.02 1qxfA3 ILE 30 HG23 -0.02 0.02 0.03 -0.04 0.93 0.91 1qxfA3 ILE 30 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 1qxfA3 ILE 30 HG12 -0.02 -0.01 0.06 -0.04 1.49 1.48 1qxfA3 ILE 31 H -0.04 -0.18 -0.39 -0.55 8.25 7.08 1qxfA3 ILE 31 HA -0.09 0.21 0.55 -0.75 4.18 4.10 1qxfA3 ILE 31 HB -0.05 -0.26 0.16 -0.04 1.89 1.70 1qxfA3 ILE 31 HG13 -0.23 0.06 -0.01 -0.04 1.21 1.00 1qxfA3 ILE 31 HG23 -0.09 0.03 -0.03 -0.04 0.93 0.80 1qxfA3 ILE 31 HD13 -0.25 0.01 -0.20 -0.04 0.88 0.39 1qxfA3 ILE 31 HG12 -0.08 -0.12 0.01 -0.04 1.49 1.26 1qxfA3 CYS 32 H -0.03 -0.12 0.04 -0.55 8.50 7.85 1qxfA3 CYS 32 HA -0.02 0.25 0.68 -0.75 4.58 4.73 1qxfA3 CYS 32 HB3 -0.01 -0.18 0.12 -0.04 2.97 2.85 1qxfA3 CYS 32 HB2 -0.02 0.05 0.03 -0.04 2.97 3.00 1qxfA3 GLY 33 H -0.02 -0.35 0.12 -0.55 8.43 7.64 1qxfA3 GLY 33 HA2 -0.01 0.37 0.18 -0.51 4.01 4.04 1qxfA3 GLY 33 HA3 -0.01 0.24 0.80 -0.51 4.01 4.53 1qxfA3 ARG 34 H -0.01 -0.19 0.22 -0.55 8.46 7.93 1qxfA3 ARG 34 HA -0.01 0.26 0.75 -0.75 4.34 4.59 1qxfA3 ARG 34 HB3 -0.01 -0.07 0.11 -0.04 1.80 1.79 1qxfA3 ARG 34 HG3 -0.00 0.36 -0.39 -0.04 1.67 1.59 1qxfA3 ARG 34 HD3 -0.00 0.01 0.04 -0.04 3.22 3.22 1qxfA3 ARG 34 HB2 -0.00 0.10 0.11 -0.04 1.90 2.06 1qxfA3 ARG 34 HG2 -0.00 -0.19 -0.11 -0.04 1.67 1.33 1qxfA3 ARG 34 HD2 0.00 -0.14 0.03 -0.04 3.22 3.07 1qxfA3 THR 35 H -0.01 0.15 0.18 -0.55 8.28 8.07 1qxfA3 THR 35 HA -0.01 0.24 0.60 -0.75 4.39 4.47 1qxfA3 THR 35 HB -0.01 0.01 0.12 -0.04 4.32 4.40 1qxfA3 THR 35 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1qxfA3 VAL 36 H -0.01 0.64 0.40 -0.55 8.24 8.71 1qxfA3 VAL 36 HA -0.01 0.23 0.85 -0.75 4.13 4.45 1qxfA3 VAL 36 HB -0.01 -0.03 -0.07 -0.04 2.12 1.97 1qxfA3 VAL 36 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.75 1qxfA3 VAL 36 HG23 -0.02 0.02 -0.25 -0.04 0.95 0.67 1qxfA3 ALA 37 H -0.01 0.25 0.23 -0.55 8.40 8.33 1qxfA3 ALA 37 HA -0.02 -0.01 0.70 -0.75 4.34 4.26 1qxfA3 ALA 37 HB3 -0.01 -0.00 -0.08 -0.04 1.41 1.27 1qxfA3 GLU 38 H -0.03 0.45 0.28 -0.55 8.60 8.76 1qxfA3 GLU 38 HA -0.01 0.20 1.02 -0.75 4.29 4.75 1qxfA3 GLU 38 HB3 -0.01 0.04 -0.13 -0.04 1.99 1.85 1qxfA3 GLU 38 HG3 -0.01 -0.06 -0.12 -0.04 2.34 2.11 1qxfA3 GLU 38 HB2 -0.02 -0.03 0.02 -0.04 2.09 2.02 1qxfA3 GLU 38 HG2 -0.00 0.06 0.06 -0.04 2.34 2.41 1qxfA3 PRO 39 HA -0.01 0.02 0.40 -0.51 4.44 4.34 1qxfA3 PRO 39 HB3 0.02 0.02 -0.37 -0.04 2.02 1.65 1qxfA3 PRO 39 HG3 0.02 -0.06 -0.43 -0.04 2.03 1.51 1qxfA3 PRO 39 HD3 0.01 0.07 -0.00 -0.04 3.65 3.68 1qxfA3 PRO 39 HB2 0.01 0.11 0.05 -0.04 2.28 2.41 1qxfA3 PRO 39 HG2 0.01 0.01 -0.01 -0.04 2.03 1.99 1qxfA3 PRO 39 HD2 0.00 0.06 0.05 -0.04 3.68 3.75 1qxfA3 THR 40 H -0.03 0.14 0.28 -0.55 8.28 8.12 1qxfA3 THR 40 HA -0.01 -0.08 0.22 -0.75 4.39 3.77 1qxfA3 THR 40 HB -0.02 -0.07 0.03 -0.04 4.32 4.22 1qxfA3 THR 40 HG23 -0.04 -0.02 0.04 -0.04 1.22 1.16 1qxfA3 GLY 41 H -0.00 0.01 0.09 -0.55 8.43 7.98 1qxfA3 GLY 41 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 1qxfA3 GLY 41 HA3 0.00 -0.04 0.37 -0.51 4.01 3.83 1qxfA3 GLY 42 H 0.01 0.17 0.22 -0.55 8.43 8.28 1qxfA3 GLY 42 HA2 0.01 -0.06 0.40 -0.51 4.01 3.85 1qxfA3 GLY 42 HA3 0.02 0.03 0.74 -0.51 4.01 4.29 1qxfA3 LYS 43 H 0.03 0.13 -0.11 -0.55 8.42 7.93 1qxfA3 LYS 43 HA 0.06 0.21 0.62 -0.75 4.32 4.46 1qxfA3 LYS 43 HB3 0.10 -0.03 0.05 -0.04 1.79 1.86 1qxfA3 LYS 43 HG3 0.07 0.06 -0.25 -0.04 1.46 1.30 1qxfA3 LYS 43 HD3 0.13 0.00 -0.00 -0.04 1.68 1.76 1qxfA3 LYS 43 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.92 1qxfA3 LYS 43 HB2 0.26 -0.01 0.15 -0.04 1.87 2.23 1qxfA3 LYS 43 HG2 0.05 -0.00 -0.17 -0.04 1.46 1.30 1qxfA3 LYS 43 HD2 0.24 -0.01 -0.04 -0.04 1.69 1.83 1qxfA3 LYS 43 HE2 0.05 0.01 -0.00 -0.04 2.99 3.00 1qxfA3 GLY 44 H 0.07 0.13 0.15 -0.55 8.43 8.23 1qxfA3 GLY 44 HA2 -0.05 0.05 1.01 -0.51 4.01 4.51 1qxfA3 GLY 44 HA3 -0.03 0.03 0.19 -0.51 4.01 3.69 1qxfA3 ASN 45 H -0.10 0.60 0.34 -0.55 8.53 8.83 1qxfA3 ASN 45 HA -0.34 0.21 1.04 -0.75 4.76 4.91 1qxfA3 ASN 45 HB3 -0.07 -0.02 -0.07 -0.04 2.79 2.58 1qxfA3 ASN 45 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.87 1qxfA3 ASN 45 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.66 1qxfA3 ASN 45 HB2 -0.10 -0.01 -0.01 -0.04 2.88 2.72 1qxfA3 ILE 46 H -0.11 0.19 0.16 -0.55 8.25 7.94 1qxfA3 ILE 46 HA -0.04 0.08 0.78 -0.75 4.18 4.25 1qxfA3 ILE 46 HB -0.03 0.03 0.21 -0.04 1.89 2.06 1qxfA3 ILE 46 HG13 -0.03 -0.03 0.04 -0.04 1.21 1.15 1qxfA3 ILE 46 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.81 1qxfA3 ILE 46 HD13 0.00 0.01 -0.13 -0.04 0.88 0.71 1qxfA3 ILE 46 HG12 -0.02 0.02 -0.09 -0.04 1.49 1.36 1qxfA3 LYS 47 H -0.03 0.31 0.26 -0.55 8.42 8.41 1qxfA3 LYS 47 HA -0.02 0.15 0.65 -0.75 4.32 4.34 1qxfA3 LYS 47 HB3 -0.02 0.00 0.08 -0.04 1.79 1.81 1qxfA3 LYS 47 HG3 -0.02 -0.17 -0.07 -0.04 1.46 1.16 1qxfA3 LYS 47 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 1qxfA3 LYS 47 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1qxfA3 LYS 47 HB2 -0.02 -0.00 -0.11 -0.04 1.87 1.70 1qxfA3 LYS 47 HG2 -0.03 0.03 -0.23 -0.04 1.46 1.19 1qxfA3 LYS 47 HD2 -0.02 -0.04 -0.07 -0.04 1.69 1.52 1qxfA3 LYS 47 HE2 -0.02 0.04 -0.10 -0.04 2.99 2.86 1qxfA3 ALA 48 H -0.02 0.26 -0.67 -0.55 8.40 7.42 1qxfA3 ALA 48 HA -0.01 0.10 0.76 -0.75 4.34 4.44 1qxfA3 ALA 48 HB3 -0.01 0.06 -0.05 -0.04 1.41 1.38 1qxfA3 GLU 49 H -0.01 0.23 0.19 -0.55 8.60 8.46 1qxfA3 GLU 49 HA -0.01 0.07 0.58 -0.75 4.29 4.18 1qxfA3 GLU 49 HB3 -0.01 0.01 0.12 -0.04 1.99 2.07 1qxfA3 GLU 49 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1qxfA3 GLU 49 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1qxfA3 GLU 49 HG2 -0.01 0.02 -0.24 -0.04 2.34 2.07 1qxfA3 ILE 50 H -0.02 0.15 0.25 -0.55 8.25 8.09 1qxfA3 ILE 50 HA -0.03 0.03 0.73 -0.75 4.18 4.15 1qxfA3 ILE 50 HB -0.03 0.00 0.10 -0.04 1.89 1.91 1qxfA3 ILE 50 HG13 -0.02 0.10 0.11 -0.04 1.21 1.35 1qxfA3 ILE 50 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.68 1qxfA3 ILE 50 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.76 1qxfA3 ILE 50 HG12 -0.03 -0.04 -0.11 -0.04 1.49 1.28 1qxfA3 ILE 51 H -0.03 0.48 0.36 -0.55 8.25 8.51 1qxfA3 ILE 51 HA -0.01 0.17 0.85 -0.75 4.18 4.43 1qxfA3 ILE 51 HB -0.02 0.05 0.07 -0.04 1.89 1.96 1qxfA3 ILE 51 HG13 -0.01 0.03 -0.09 -0.04 1.21 1.10 1qxfA3 ILE 51 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.73 1qxfA3 ILE 51 HD13 -0.02 -0.04 -0.31 -0.04 0.88 0.47 1qxfA3 ILE 51 HG12 -0.02 -0.03 -0.09 -0.04 1.49 1.30 1qxfA3 GLU 52 H -0.03 0.42 0.33 -0.55 8.60 8.77 1qxfA3 GLU 52 HA -0.07 0.07 0.32 -0.75 4.29 3.86 1qxfA3 GLU 52 HB3 0.09 0.09 0.03 -0.04 1.99 2.16 1qxfA3 GLU 52 HG3 0.10 -0.03 0.21 -0.04 2.34 2.58 1qxfA3 GLU 52 HB2 0.03 0.08 -0.42 -0.04 2.09 1.74 1qxfA3 GLU 52 HG2 0.18 -0.05 0.13 -0.04 2.34 2.56 1qxfA3 TYR 53 H 0.29 0.15 0.18 -0.55 8.29 8.35 1qxfA3 TYR 53 HA 0.18 0.05 0.66 -0.75 4.56 4.70 1qxfA3 TYR 53 HB3 0.38 0.14 0.07 -0.04 2.98 3.52 1qxfA3 TYR 53 HD2 0.00 0.09 0.13 -0.04 7.15 7.33 1qxfA3 TYR 53 HE2 -0.05 0.00 0.01 -0.04 6.85 6.78 1qxfA3 TYR 53 HB2 0.14 -0.03 0.13 -0.04 3.06 3.26 1qxfA3 VAL 54 H 0.47 0.16 -0.00 -0.55 8.24 8.31 1qxfA3 VAL 54 HA 0.03 0.20 0.72 -0.75 4.13 4.33 1qxfA3 VAL 54 HB -0.10 -0.03 -0.06 -0.04 2.12 1.88 1qxfA3 VAL 54 HG13 -0.01 0.01 0.00 -0.04 0.97 0.93 1qxfA3 VAL 54 HG23 0.16 0.00 -0.24 -0.04 0.95 0.83 1qxfA3 ASP 55 H -0.11 0.13 0.12 -0.55 8.40 7.99 1qxfA3 ASP 55 HA -0.24 0.22 0.67 -0.75 4.63 4.53 1qxfA3 ASP 55 HB3 -0.09 0.01 -0.04 -0.04 2.70 2.54 1qxfA3 ASP 55 HB2 -0.06 0.00 0.07 -0.04 2.71 2.68 1qxfA3 GLN 56 H -0.22 -0.04 -0.12 -0.55 8.47 7.55 1qxfA3 GLN 56 HA -0.13 0.11 0.54 -0.75 4.36 4.12 1qxfA3 GLN 56 HB3 -0.05 0.09 0.05 -0.04 2.02 2.08 1qxfA3 GLN 56 HG3 -0.06 -0.04 -0.03 -0.04 2.39 2.22 1qxfA3 GLN 56 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.95 1qxfA3 GLN 56 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.63 1qxfA3 GLN 56 HB2 -0.09 -0.10 0.12 -0.04 2.15 2.04 1qxfA3 GLN 56 HG2 -0.04 0.08 0.01 -0.04 2.40 2.41 1qxfA3 ILE 57 H -0.17 0.26 0.23 -0.55 8.25 8.02 1qxfA3 ILE 57 HA -0.01 0.09 0.45 -0.75 4.18 3.96 1qxfA3 ILE 57 HB 0.01 0.00 0.03 -0.04 1.89 1.89 1qxfA3 ILE 57 HG13 -0.20 0.29 0.08 -0.04 1.21 1.34 1qxfA3 ILE 57 HG23 0.26 -0.01 0.06 -0.04 0.93 1.19 1qxfA3 ILE 57 HD13 0.06 -0.01 0.02 -0.04 0.88 0.92 1qxfA3 ILE 57 HG12 -0.36 0.00 -0.11 -0.04 1.49 0.98 1qxfA3 GLU 58 H 0.19 0.14 0.03 -0.55 8.60 8.42 1qxfA3 GLU 58 HA 0.09 0.22 0.49 -0.75 4.29 4.34 1qxfA3 GLU 58 HB3 0.05 0.01 0.05 -0.04 1.99 2.06 1qxfA3 GLU 58 HG3 0.15 0.02 -0.07 -0.04 2.34 2.39 1qxfA3 GLU 58 HB2 0.14 0.04 0.05 -0.04 2.09 2.28 1qxfA3 GLU 58 HG2 0.08 0.01 0.01 -0.04 2.34 2.39