============================================================================= 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 11.702 -7.327 -12.536 -99.200 -91.000 PHE 5 1.000 9.238 3.641 -7.080 -99.200 -91.000 HIS 15 0.900 2.621 6.384 9.738 -99.200 -91.000 PHE 20 1.000 6.425 -4.871 -2.063 -99.200 -91.000 HIS 22 0.900 0.915 -8.525 -8.410 -99.200 -91.000 TYR 53 0.840 3.864 6.195 -9.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qxfA11 MET 1 HA -0.09 -0.03 0.16 -0.75 4.52 3.81 1qxfA11 MET 1 HB3 -0.41 -0.03 -0.06 -0.04 2.03 1.49 1qxfA11 MET 1 HG3 -0.12 0.01 0.03 -0.04 2.56 2.44 1qxfA11 MET 1 HE3 -0.06 -0.00 -0.00 -0.04 2.10 2.00 1qxfA11 MET 1 HB2 -0.12 -0.02 0.05 -0.04 2.15 2.02 1qxfA11 MET 1 HG2 -0.19 -0.01 -0.04 -0.04 2.63 2.34 1qxfA11 HIS 2 H 0.00 0.12 0.07 -0.55 8.41 8.06 1qxfA11 HIS 2 HA 0.02 0.04 0.58 -0.75 4.63 4.51 1qxfA11 HIS 2 HB3 0.04 0.01 0.05 -0.04 3.20 3.26 1qxfA11 HIS 2 HD2 0.02 0.00 0.01 -0.04 6.97 6.95 1qxfA11 HIS 2 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.71 1qxfA11 HIS 2 HB2 0.03 -0.00 0.09 -0.04 3.26 3.34 1qxfA11 SER 3 H 0.13 0.06 0.15 -0.55 8.46 8.25 1qxfA11 SER 3 HA 0.08 0.03 0.30 -0.75 4.49 4.15 1qxfA11 SER 3 HB3 0.19 -0.04 0.02 -0.04 3.93 4.06 1qxfA11 SER 3 HB2 0.16 0.04 0.14 -0.04 3.95 4.24 1qxfA11 ARG 4 H 0.05 0.05 0.15 -0.55 8.46 8.15 1qxfA11 ARG 4 HA -0.09 0.21 0.79 -0.75 4.34 4.50 1qxfA11 ARG 4 HB3 -0.13 0.06 -0.03 -0.04 1.80 1.67 1qxfA11 ARG 4 HG3 -0.16 0.06 0.01 -0.04 1.67 1.53 1qxfA11 ARG 4 HD3 -1.15 -0.03 0.08 -0.04 3.22 2.08 1qxfA11 ARG 4 HB2 -0.04 0.00 0.09 -0.04 1.90 1.91 1qxfA11 ARG 4 HG2 -0.40 -0.01 0.10 -0.04 1.67 1.32 1qxfA11 ARG 4 HD2 -0.13 0.02 0.03 -0.04 3.22 3.09 1qxfA11 PHE 5 H -0.88 0.14 0.13 -0.55 8.34 7.18 1qxfA11 PHE 5 HA 0.01 0.14 0.71 -0.75 4.62 4.72 1qxfA11 PHE 5 HB3 0.01 0.12 -0.02 -0.04 3.06 3.12 1qxfA11 PHE 5 HD2 0.10 -0.16 -0.06 -0.04 7.28 7.12 1qxfA11 PHE 5 HE2 0.08 -0.01 -0.03 -0.04 7.38 7.38 1qxfA11 PHE 5 HZ 0.01 0.01 -0.05 -0.04 7.32 7.24 1qxfA11 PHE 5 HB2 -0.00 -0.08 -0.09 -0.04 3.15 2.94 1qxfA11 VAL 6 H 0.07 0.39 0.17 -0.55 8.24 8.33 1qxfA11 VAL 6 HA 0.04 0.06 0.85 -0.75 4.13 4.33 1qxfA11 VAL 6 HB -0.14 0.04 -0.02 -0.04 2.12 1.96 1qxfA11 VAL 6 HG13 -0.03 0.07 -0.45 -0.04 0.97 0.52 1qxfA11 VAL 6 HG23 -0.02 0.06 -0.20 -0.04 0.95 0.76 1qxfA11 LYS 7 H 0.00 0.52 0.30 -0.55 8.42 8.69 1qxfA11 LYS 7 HA -0.02 0.09 0.98 -0.75 4.32 4.62 1qxfA11 LYS 7 HB3 0.00 0.08 0.05 -0.04 1.79 1.89 1qxfA11 LYS 7 HG3 -0.03 0.14 -0.12 -0.04 1.46 1.41 1qxfA11 LYS 7 HD3 -0.04 0.01 -0.10 -0.04 1.68 1.51 1qxfA11 LYS 7 HE3 -0.03 -0.08 -0.06 -0.04 2.99 2.78 1qxfA11 LYS 7 HB2 -0.01 -0.08 0.01 -0.04 1.87 1.75 1qxfA11 LYS 7 HG2 -0.03 -0.10 -0.25 -0.04 1.46 1.04 1qxfA11 LYS 7 HD2 -0.01 0.00 -0.10 -0.04 1.69 1.53 1qxfA11 LYS 7 HE2 -0.04 0.02 -0.11 -0.04 2.99 2.81 1qxfA11 VAL 8 H -0.02 0.62 0.51 -0.55 8.24 8.80 1qxfA11 VAL 8 HA -0.03 0.11 1.02 -0.75 4.13 4.48 1qxfA11 VAL 8 HB -0.01 0.02 -0.14 -0.04 2.12 1.95 1qxfA11 VAL 8 HG13 -0.02 0.02 -0.24 -0.04 0.97 0.68 1qxfA11 VAL 8 HG23 -0.01 -0.00 -0.15 -0.04 0.95 0.75 1qxfA11 LYS 9 H -0.01 0.68 0.19 -0.55 8.42 8.72 1qxfA11 LYS 9 HA -0.01 0.07 1.06 -0.75 4.32 4.69 1qxfA11 LYS 9 HB3 -0.02 0.08 -0.05 -0.04 1.79 1.76 1qxfA11 LYS 9 HG3 -0.00 0.12 -0.43 -0.04 1.46 1.10 1qxfA11 LYS 9 HD3 -0.05 -0.08 -0.22 -0.04 1.68 1.29 1qxfA11 LYS 9 HE3 -0.02 0.15 -0.02 -0.04 2.99 3.06 1qxfA11 LYS 9 HB2 -0.04 -0.07 -0.16 -0.04 1.87 1.55 1qxfA11 LYS 9 HG2 -0.01 -0.04 -0.36 -0.04 1.46 1.01 1qxfA11 LYS 9 HD2 -0.06 -0.02 -0.60 -0.04 1.69 0.97 1qxfA11 LYS 9 HE2 -0.01 -0.03 -0.12 -0.04 2.99 2.79 1qxfA11 CYS 10 H 0.03 0.81 0.25 -0.55 8.50 9.05 1qxfA11 CYS 10 HA 0.02 0.17 0.57 -0.75 4.58 4.59 1qxfA11 CYS 10 HB3 0.04 -0.29 0.16 -0.04 2.97 2.84 1qxfA11 CYS 10 HB2 0.05 0.10 0.14 -0.04 2.97 3.22 1qxfA11 PRO 11 HA 0.01 0.19 0.56 -0.51 4.44 4.68 1qxfA11 PRO 11 HB3 0.00 0.04 0.16 -0.04 2.02 2.18 1qxfA11 PRO 11 HG3 0.00 0.12 0.25 -0.04 2.03 2.36 1qxfA11 PRO 11 HD3 0.01 0.22 0.47 -0.04 3.65 4.30 1qxfA11 PRO 11 HB2 0.00 0.07 0.04 -0.04 2.28 2.35 1qxfA11 PRO 11 HG2 0.01 0.06 0.20 -0.04 2.03 2.26 1qxfA11 PRO 11 HD2 0.01 0.01 0.35 -0.04 3.68 4.01 1qxfA11 ASP 12 H 0.01 0.08 0.06 -0.55 8.40 8.00 1qxfA11 ASP 12 HA 0.01 0.23 0.63 -0.75 4.63 4.75 1qxfA11 ASP 12 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 1qxfA11 ASP 12 HB2 0.01 -0.10 0.08 -0.04 2.71 2.66 1qxfA11 CYS 13 H 0.02 -0.06 -0.06 -0.55 8.50 7.85 1qxfA11 CYS 13 HA 0.02 0.18 0.49 -0.75 4.58 4.51 1qxfA11 CYS 13 HB3 0.07 -0.08 0.03 -0.04 2.97 2.95 1qxfA11 CYS 13 HB2 0.03 -0.06 0.14 -0.04 2.97 3.04 1qxfA11 GLU 14 H 0.03 0.07 -0.57 -0.55 8.60 7.58 1qxfA11 GLU 14 HA 0.02 0.22 0.28 -0.75 4.29 4.06 1qxfA11 GLU 14 HB3 0.02 -0.07 0.14 -0.04 1.99 2.03 1qxfA11 GLU 14 HG3 0.01 0.08 -0.31 -0.04 2.34 2.09 1qxfA11 GLU 14 HB2 0.03 0.22 -0.18 -0.04 2.09 2.12 1qxfA11 GLU 14 HG2 0.01 0.11 -0.06 -0.04 2.34 2.36 1qxfA11 HIS 15 H 0.11 -0.20 -0.60 -0.55 8.41 7.18 1qxfA11 HIS 15 HA -0.01 0.23 0.80 -0.75 4.63 4.89 1qxfA11 HIS 15 HB3 -0.01 -0.17 -0.03 -0.04 3.20 2.95 1qxfA11 HIS 15 HD2 -0.01 0.04 0.03 -0.04 6.97 6.99 1qxfA11 HIS 15 HE1 -0.01 -0.01 0.07 -0.04 7.75 7.75 1qxfA11 HIS 15 HB2 -0.00 0.13 -0.05 -0.04 3.26 3.30 1qxfA11 GLU 16 H -0.74 0.16 0.17 -0.55 8.60 7.65 1qxfA11 GLU 16 HA -0.08 0.12 0.87 -0.75 4.29 4.44 1qxfA11 GLU 16 HB3 -0.11 0.05 -0.01 -0.04 1.99 1.88 1qxfA11 GLU 16 HG3 -0.15 -0.01 -0.07 -0.04 2.34 2.07 1qxfA11 GLU 16 HB2 -0.26 -0.03 0.10 -0.04 2.09 1.86 1qxfA11 GLU 16 HG2 -0.08 0.04 -0.10 -0.04 2.34 2.15 1qxfA11 GLN 17 H -0.02 1.28 0.57 -0.55 8.47 9.75 1qxfA11 GLN 17 HA 0.04 0.15 0.80 -0.75 4.36 4.59 1qxfA11 GLN 17 HB3 0.02 0.00 -0.15 -0.04 2.02 1.85 1qxfA11 GLN 17 HG3 0.09 -0.16 -0.09 -0.04 2.39 2.18 1qxfA11 GLN 17 HE21 0.02 -0.07 -0.09 -0.04 6.97 6.80 1qxfA11 GLN 17 HE22 0.01 0.09 -0.01 -0.04 7.69 7.74 1qxfA11 GLN 17 HB2 0.05 -0.05 -0.17 -0.04 2.15 1.94 1qxfA11 GLN 17 HG2 0.16 0.23 0.06 -0.04 2.40 2.81 1qxfA11 VAL 18 H -0.02 0.21 0.15 -0.55 8.24 8.03 1qxfA11 VAL 18 HA -0.04 0.17 1.17 -0.75 4.13 4.67 1qxfA11 VAL 18 HB -0.07 0.01 0.16 -0.04 2.12 2.18 1qxfA11 VAL 18 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.74 1qxfA11 VAL 18 HG23 -0.04 -0.03 -0.17 -0.04 0.95 0.67 1qxfA11 ILE 19 H -0.06 0.47 0.29 -0.55 8.25 8.40 1qxfA11 ILE 19 HA -0.23 0.16 0.83 -0.75 4.18 4.18 1qxfA11 ILE 19 HB 0.05 -0.01 0.07 -0.04 1.89 1.95 1qxfA11 ILE 19 HG13 -0.01 0.07 -0.13 -0.04 1.21 1.10 1qxfA11 ILE 19 HG23 -0.00 0.02 -0.38 -0.04 0.93 0.52 1qxfA11 ILE 19 HD13 0.04 0.02 -0.17 -0.04 0.88 0.73 1qxfA11 ILE 19 HG12 0.00 -0.08 -0.21 -0.04 1.49 1.17 1qxfA11 PHE 20 H 0.10 0.08 0.11 -0.55 8.34 8.09 1qxfA11 PHE 20 HA 0.06 0.18 0.55 -0.75 4.62 4.65 1qxfA11 PHE 20 HB3 0.05 0.03 -0.07 -0.04 3.06 3.03 1qxfA11 PHE 20 HD2 0.04 0.02 -0.01 -0.04 7.28 7.29 1qxfA11 PHE 20 HE2 0.04 0.03 -0.03 -0.04 7.38 7.37 1qxfA11 PHE 20 HZ 0.03 0.03 -0.03 -0.04 7.32 7.31 1qxfA11 PHE 20 HB2 0.02 -0.03 -0.03 -0.04 3.15 3.06 1qxfA11 ASP 21 H 0.18 0.29 0.12 -0.55 8.40 8.46 1qxfA11 ASP 21 HA 0.08 0.14 0.52 -0.75 4.63 4.62 1qxfA11 ASP 21 HB3 0.04 0.00 0.01 -0.04 2.70 2.72 1qxfA11 ASP 21 HB2 0.04 0.02 0.12 -0.04 2.71 2.84 1qxfA11 HIS 22 H 0.21 -0.10 -0.69 -0.55 8.41 7.28 1qxfA11 HIS 22 HA 0.04 0.17 0.43 -0.75 4.63 4.52 1qxfA11 HIS 22 HB3 0.04 -0.13 -0.08 -0.04 3.20 2.98 1qxfA11 HIS 22 HD2 0.01 -0.03 0.10 -0.04 6.97 7.00 1qxfA11 HIS 22 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.64 1qxfA11 HIS 22 HB2 0.03 0.21 0.09 -0.04 3.26 3.54 1qxfA11 PRO 23 HA -0.21 0.07 0.51 -0.51 4.44 4.30 1qxfA11 PRO 23 HB3 0.14 -0.06 0.08 -0.04 2.02 2.13 1qxfA11 PRO 23 HG3 0.11 0.06 -0.07 -0.04 2.03 2.09 1qxfA11 PRO 23 HD3 0.10 0.20 -0.30 -0.04 3.65 3.62 1qxfA11 PRO 23 HB2 -0.00 0.16 -0.00 -0.04 2.28 2.39 1qxfA11 PRO 23 HG2 0.03 0.04 -0.22 -0.04 2.03 1.83 1qxfA11 PRO 23 HD2 0.01 0.12 -0.10 -0.04 3.68 3.67 1qxfA11 SER 24 H -0.15 -0.05 0.21 -0.55 8.46 7.93 1qxfA11 SER 24 HA -0.15 0.32 0.99 -0.75 4.49 4.90 1qxfA11 SER 24 HB3 -0.11 -0.05 0.08 -0.04 3.93 3.82 1qxfA11 SER 24 HB2 -0.15 0.05 0.00 -0.04 3.95 3.81 1qxfA11 THR 25 H -0.06 -0.07 0.16 -0.55 8.28 7.76 1qxfA11 THR 25 HA -0.02 0.19 0.89 -0.75 4.39 4.70 1qxfA11 THR 25 HB -0.00 0.12 0.06 -0.04 4.32 4.45 1qxfA11 THR 25 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14 1qxfA11 ILE 26 H -0.00 0.10 0.15 -0.55 8.25 7.95 1qxfA11 ILE 26 HA 0.01 0.10 0.49 -0.75 4.18 4.02 1qxfA11 ILE 26 HB 0.00 -0.00 0.10 -0.04 1.89 1.95 1qxfA11 ILE 26 HG13 -0.00 -0.04 0.12 -0.04 1.21 1.25 1qxfA11 ILE 26 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1qxfA11 ILE 26 HD13 -0.00 0.01 0.03 -0.04 0.88 0.89 1qxfA11 ILE 26 HG12 -0.00 -0.01 0.08 -0.04 1.49 1.52 1qxfA11 VAL 27 H 0.02 0.46 0.28 -0.55 8.24 8.46 1qxfA11 VAL 27 HA 0.03 0.18 0.92 -0.75 4.13 4.51 1qxfA11 VAL 27 HB 0.03 -0.10 0.22 -0.04 2.12 2.23 1qxfA11 VAL 27 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1qxfA11 VAL 27 HG23 0.07 0.04 -0.12 -0.04 0.95 0.90 1qxfA11 LYS 28 H 0.02 0.25 0.06 -0.55 8.42 8.20 1qxfA11 LYS 28 HA 0.01 0.15 0.62 -0.75 4.32 4.35 1qxfA11 LYS 28 HB3 0.00 0.06 -0.20 -0.04 1.79 1.61 1qxfA11 LYS 28 HG3 0.01 -0.09 -0.35 -0.04 1.46 0.98 1qxfA11 LYS 28 HD3 0.00 0.06 -0.04 -0.04 1.68 1.67 1qxfA11 LYS 28 HE3 0.00 0.01 -0.08 -0.04 2.99 2.89 1qxfA11 LYS 28 HB2 0.01 0.01 -0.04 -0.04 1.87 1.82 1qxfA11 LYS 28 HG2 0.00 0.26 -0.20 -0.04 1.46 1.49 1qxfA11 LYS 28 HD2 0.01 0.01 -0.08 -0.04 1.69 1.58 1qxfA11 LYS 28 HE2 0.01 -0.09 -0.22 -0.04 2.99 2.65 1qxfA11 CYS 29 H 0.01 0.73 0.08 -0.55 8.50 8.76 1qxfA11 CYS 29 HA 0.01 0.06 0.36 -0.75 4.58 4.26 1qxfA11 CYS 29 HB3 -0.00 -0.49 0.27 -0.04 2.97 2.70 1qxfA11 CYS 29 HB2 0.01 0.32 0.24 -0.04 2.97 3.50 1qxfA11 ILE 30 H -0.00 0.14 0.18 -0.55 8.25 8.02 1qxfA11 ILE 30 HA -0.01 0.16 0.32 -0.75 4.18 3.89 1qxfA11 ILE 30 HB -0.02 0.05 0.12 -0.04 1.89 2.00 1qxfA11 ILE 30 HG13 -0.07 -0.01 -0.20 -0.04 1.21 0.90 1qxfA11 ILE 30 HG23 0.01 0.01 0.07 -0.04 0.93 0.98 1qxfA11 ILE 30 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 1qxfA11 ILE 30 HG12 0.01 -0.05 0.05 -0.04 1.49 1.46 1qxfA11 ILE 31 H -0.05 -0.20 -0.63 -0.55 8.25 6.82 1qxfA11 ILE 31 HA -0.11 0.18 0.51 -0.75 4.18 4.01 1qxfA11 ILE 31 HB -0.06 -0.24 0.14 -0.04 1.89 1.69 1qxfA11 ILE 31 HG13 -0.21 0.04 -0.01 -0.04 1.21 0.98 1qxfA11 ILE 31 HG23 -0.10 0.04 -0.04 -0.04 0.93 0.79 1qxfA11 ILE 31 HD13 -0.43 0.04 -0.18 -0.04 0.88 0.27 1qxfA11 ILE 31 HG12 -0.09 -0.13 -0.01 -0.04 1.49 1.22 1qxfA11 CYS 32 H -0.03 -0.16 0.05 -0.55 8.50 7.82 1qxfA11 CYS 32 HA -0.02 0.27 0.80 -0.75 4.58 4.87 1qxfA11 CYS 32 HB3 -0.01 -0.17 0.12 -0.04 2.97 2.86 1qxfA11 CYS 32 HB2 -0.02 0.05 0.02 -0.04 2.97 2.99 1qxfA11 GLY 33 H -0.01 -0.37 0.19 -0.55 8.43 7.69 1qxfA11 GLY 33 HA2 -0.00 0.23 0.14 -0.51 4.01 3.87 1qxfA11 GLY 33 HA3 -0.00 0.23 0.82 -0.51 4.01 4.54 1qxfA11 ARG 34 H -0.00 -0.17 0.25 -0.55 8.46 7.99 1qxfA11 ARG 34 HA 0.00 0.25 0.75 -0.75 4.34 4.59 1qxfA11 ARG 34 HB3 0.00 -0.08 0.12 -0.04 1.80 1.81 1qxfA11 ARG 34 HG3 0.01 0.35 -0.34 -0.04 1.67 1.64 1qxfA11 ARG 34 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 1qxfA11 ARG 34 HB2 0.00 0.10 0.10 -0.04 1.90 2.07 1qxfA11 ARG 34 HG2 0.01 -0.19 -0.13 -0.04 1.67 1.32 1qxfA11 ARG 34 HD2 0.01 -0.14 0.04 -0.04 3.22 3.09 1qxfA11 THR 35 H 0.01 0.16 0.18 -0.55 8.28 8.08 1qxfA11 THR 35 HA 0.01 0.17 0.55 -0.75 4.39 4.37 1qxfA11 THR 35 HB 0.01 0.02 0.11 -0.04 4.32 4.41 1qxfA11 THR 35 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 1qxfA11 VAL 36 H 0.01 0.46 0.39 -0.55 8.24 8.55 1qxfA11 VAL 36 HA 0.01 0.22 0.89 -0.75 4.13 4.50 1qxfA11 VAL 36 HB 0.02 -0.02 -0.11 -0.04 2.12 1.96 1qxfA11 VAL 36 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1qxfA11 VAL 36 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 1qxfA11 ALA 37 H 0.02 0.25 0.28 -0.55 8.40 8.40 1qxfA11 ALA 37 HA 0.02 0.10 0.89 -0.75 4.34 4.59 1qxfA11 ALA 37 HB3 0.03 0.03 -0.11 -0.04 1.41 1.32 1qxfA11 GLU 38 H 0.01 0.57 0.26 -0.55 8.60 8.91 1qxfA11 GLU 38 HA 0.01 0.18 1.05 -0.75 4.29 4.77 1qxfA11 GLU 38 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 1qxfA11 GLU 38 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.22 1qxfA11 GLU 38 HB2 0.01 0.04 0.04 -0.04 2.09 2.14 1qxfA11 GLU 38 HG2 0.00 0.00 0.10 -0.04 2.34 2.41 1qxfA11 PRO 39 HA -0.02 0.18 0.33 -0.51 4.44 4.42 1qxfA11 PRO 39 HB3 -0.05 0.08 -0.37 -0.04 2.02 1.64 1qxfA11 PRO 39 HG3 -0.02 -0.03 -0.47 -0.04 2.03 1.47 1qxfA11 PRO 39 HD3 -0.00 0.13 0.09 -0.04 3.65 3.83 1qxfA11 PRO 39 HB2 -0.03 -0.09 -0.09 -0.04 2.28 2.03 1qxfA11 PRO 39 HG2 -0.01 -0.03 -0.05 -0.04 2.03 1.90 1qxfA11 PRO 39 HD2 -0.00 0.04 0.16 -0.04 3.68 3.83 1qxfA11 THR 40 H 0.00 -0.03 -0.35 -0.55 8.28 7.35 1qxfA11 THR 40 HA 0.00 -0.06 0.19 -0.75 4.39 3.77 1qxfA11 THR 40 HB 0.01 -0.02 0.06 -0.04 4.32 4.32 1qxfA11 THR 40 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 1qxfA11 GLY 41 H -0.00 -0.08 -0.44 -0.55 8.43 7.36 1qxfA11 GLY 41 HA2 -0.00 -0.06 0.24 -0.51 4.01 3.68 1qxfA11 GLY 41 HA3 0.00 0.00 0.31 -0.51 4.01 3.82 1qxfA11 GLY 42 H -0.02 0.05 -0.07 -0.55 8.43 7.84 1qxfA11 GLY 42 HA2 0.00 -0.07 0.29 -0.51 4.01 3.72 1qxfA11 GLY 42 HA3 0.03 0.09 0.85 -0.51 4.01 4.47 1qxfA11 LYS 43 H 0.07 0.09 0.09 -0.55 8.42 8.12 1qxfA11 LYS 43 HA 0.26 -0.05 0.40 -0.75 4.32 4.18 1qxfA11 LYS 43 HB3 0.05 0.01 0.12 -0.04 1.79 1.94 1qxfA11 LYS 43 HG3 0.10 -0.02 0.04 -0.04 1.46 1.53 1qxfA11 LYS 43 HD3 0.02 -0.04 0.01 -0.04 1.68 1.64 1qxfA11 LYS 43 HE3 0.03 0.05 -0.12 -0.04 2.99 2.91 1qxfA11 LYS 43 HB2 0.08 -0.07 0.14 -0.04 1.87 1.98 1qxfA11 LYS 43 HG2 0.08 0.14 -0.27 -0.04 1.46 1.36 1qxfA11 LYS 43 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 1qxfA11 LYS 43 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.91 1qxfA11 GLY 44 H 0.07 0.02 0.25 -0.55 8.43 8.22 1qxfA11 GLY 44 HA2 0.01 0.08 0.59 -0.51 4.01 4.18 1qxfA11 GLY 44 HA3 0.00 -0.09 0.21 -0.51 4.01 3.62 1qxfA11 ASN 45 H 0.02 0.67 0.27 -0.55 8.53 8.95 1qxfA11 ASN 45 HA 0.03 0.23 0.97 -0.75 4.76 5.24 1qxfA11 ASN 45 HB3 0.01 -0.08 -0.10 -0.04 2.79 2.58 1qxfA11 ASN 45 HD21 0.01 0.01 -0.08 -0.04 7.03 6.94 1qxfA11 ASN 45 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.65 1qxfA11 ASN 45 HB2 0.02 0.07 -0.06 -0.04 2.88 2.86 1qxfA11 ILE 46 H 0.02 0.20 0.12 -0.55 8.25 8.04 1qxfA11 ILE 46 HA 0.02 0.03 0.72 -0.75 4.18 4.19 1qxfA11 ILE 46 HB 0.00 0.03 0.18 -0.04 1.89 2.07 1qxfA11 ILE 46 HG13 0.02 0.05 0.01 -0.04 1.21 1.25 1qxfA11 ILE 46 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 1qxfA11 ILE 46 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.69 1qxfA11 ILE 46 HG12 0.03 0.02 -0.15 -0.04 1.49 1.34 1qxfA11 LYS 47 H 0.01 0.38 0.38 -0.55 8.42 8.64 1qxfA11 LYS 47 HA 0.01 0.16 0.76 -0.75 4.32 4.48 1qxfA11 LYS 47 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 1qxfA11 LYS 47 HG3 0.01 -0.13 -0.07 -0.04 1.46 1.23 1qxfA11 LYS 47 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 1qxfA11 LYS 47 HE3 0.01 0.05 -0.13 -0.04 2.99 2.88 1qxfA11 LYS 47 HB2 0.01 0.02 0.03 -0.04 1.87 1.89 1qxfA11 LYS 47 HG2 0.01 0.02 -0.30 -0.04 1.46 1.15 1qxfA11 LYS 47 HD2 0.01 -0.07 -0.06 -0.04 1.69 1.53 1qxfA11 LYS 47 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1qxfA11 ALA 48 H 0.00 0.24 -0.52 -0.55 8.40 7.57 1qxfA11 ALA 48 HA 0.00 0.10 0.77 -0.75 4.34 4.46 1qxfA11 ALA 48 HB3 0.01 0.05 -0.05 -0.04 1.41 1.38 1qxfA11 GLU 49 H -0.00 0.21 0.19 -0.55 8.60 8.45 1qxfA11 GLU 49 HA -0.01 0.07 0.58 -0.75 4.29 4.18 1qxfA11 GLU 49 HB3 -0.01 0.01 0.12 -0.04 1.99 2.07 1qxfA11 GLU 49 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 1qxfA11 GLU 49 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.12 1qxfA11 GLU 49 HG2 -0.01 0.01 -0.32 -0.04 2.34 1.98 1qxfA11 ILE 50 H -0.02 0.15 0.24 -0.55 8.25 8.08 1qxfA11 ILE 50 HA -0.03 0.03 0.75 -0.75 4.18 4.19 1qxfA11 ILE 50 HB -0.04 0.01 0.07 -0.04 1.89 1.88 1qxfA11 ILE 50 HG13 -0.02 0.09 0.09 -0.04 1.21 1.32 1qxfA11 ILE 50 HG23 -0.08 0.01 -0.15 -0.04 0.93 0.67 1qxfA11 ILE 50 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.74 1qxfA11 ILE 50 HG12 -0.02 -0.04 -0.15 -0.04 1.49 1.24 1qxfA11 ILE 51 H -0.04 0.48 0.31 -0.55 8.25 8.45 1qxfA11 ILE 51 HA -0.02 0.18 0.87 -0.75 4.18 4.45 1qxfA11 ILE 51 HB -0.03 0.06 0.11 -0.04 1.89 1.98 1qxfA11 ILE 51 HG13 -0.02 0.04 -0.10 -0.04 1.21 1.09 1qxfA11 ILE 51 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 1qxfA11 ILE 51 HD13 -0.03 -0.01 -0.23 -0.04 0.88 0.57 1qxfA11 ILE 51 HG12 -0.03 -0.03 -0.10 -0.04 1.49 1.29 1qxfA11 GLU 52 H -0.03 0.31 0.27 -0.55 8.60 8.61 1qxfA11 GLU 52 HA -0.07 0.12 0.41 -0.75 4.29 3.99 1qxfA11 GLU 52 HB3 0.07 0.09 0.04 -0.04 1.99 2.15 1qxfA11 GLU 52 HG3 0.05 0.09 0.22 -0.04 2.34 2.66 1qxfA11 GLU 52 HB2 0.02 0.01 -0.39 -0.04 2.09 1.69 1qxfA11 GLU 52 HG2 0.17 -0.12 0.17 -0.04 2.34 2.51 1qxfA11 TYR 53 H 0.24 0.15 0.17 -0.55 8.29 8.30 1qxfA11 TYR 53 HA 0.15 0.06 0.70 -0.75 4.56 4.72 1qxfA11 TYR 53 HB3 0.30 0.15 0.04 -0.04 2.98 3.43 1qxfA11 TYR 53 HD2 -0.02 0.07 0.11 -0.04 7.15 7.27 1qxfA11 TYR 53 HE2 -0.06 -0.01 0.00 -0.04 6.85 6.75 1qxfA11 TYR 53 HB2 0.11 -0.04 0.18 -0.04 3.06 3.27 1qxfA11 VAL 54 H 0.46 0.14 0.01 -0.55 8.24 8.30 1qxfA11 VAL 54 HA 0.00 0.15 0.50 -0.75 4.13 4.02 1qxfA11 VAL 54 HB -0.25 0.05 -0.09 -0.04 2.12 1.78 1qxfA11 VAL 54 HG13 -0.08 0.02 0.04 -0.04 0.97 0.91 1qxfA11 VAL 54 HG23 0.14 -0.00 -0.27 -0.04 0.95 0.78 1qxfA11 ASP 55 H -0.18 0.07 0.14 -0.55 8.40 7.88 1qxfA11 ASP 55 HA -0.24 0.26 0.81 -0.75 4.63 4.71 1qxfA11 ASP 55 HB3 -0.12 0.00 -0.02 -0.04 2.70 2.52 1qxfA11 ASP 55 HB2 -0.08 0.01 0.03 -0.04 2.71 2.63 1qxfA11 GLN 56 H -0.34 -0.07 -0.02 -0.55 8.47 7.50 1qxfA11 GLN 56 HA -0.19 0.12 0.55 -0.75 4.36 4.08 1qxfA11 GLN 56 HB3 -0.14 0.06 0.10 -0.04 2.02 2.00 1qxfA11 GLN 56 HG3 -0.09 -0.04 0.00 -0.04 2.39 2.22 1qxfA11 GLN 56 HE21 -0.03 0.07 -0.01 -0.04 6.97 6.95 1qxfA11 GLN 56 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 1qxfA11 GLN 56 HB2 -0.16 -0.13 0.13 -0.04 2.15 1.95 1qxfA11 GLN 56 HG2 -0.08 0.13 0.02 -0.04 2.40 2.43 1qxfA11 ILE 57 H -0.18 0.25 0.22 -0.55 8.25 7.99 1qxfA11 ILE 57 HA 0.15 0.04 0.39 -0.75 4.18 4.00 1qxfA11 ILE 57 HB 0.04 0.03 0.04 -0.04 1.89 1.96 1qxfA11 ILE 57 HG13 -0.16 0.29 0.06 -0.04 1.21 1.35 1qxfA11 ILE 57 HG23 0.25 -0.01 0.06 -0.04 0.93 1.18 1qxfA11 ILE 57 HD13 0.06 -0.01 0.03 -0.04 0.88 0.92 1qxfA11 ILE 57 HG12 0.18 -0.02 -0.06 -0.04 1.49 1.55 1qxfA11 GLU 58 H 0.22 0.08 0.03 -0.55 8.60 8.40 1qxfA11 GLU 58 HA 0.11 0.15 0.20 -0.75 4.29 4.00 1qxfA11 GLU 58 HB3 0.07 0.00 0.06 -0.04 1.99 2.08 1qxfA11 GLU 58 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 1qxfA11 GLU 58 HB2 0.14 0.06 0.06 -0.04 2.09 2.32 1qxfA11 GLU 58 HG2 0.03 0.01 0.00 -0.04 2.34 2.34