============================================================================= 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 9.859 -10.441 -9.980 -99.200 -91.000 PHE 5 1.000 8.367 3.280 -8.062 -99.200 -91.000 HIS 15 0.900 3.274 6.423 9.470 -99.200 -91.000 PHE 20 1.000 6.074 -5.069 -2.651 -99.200 -91.000 HIS 22 0.900 -0.009 -8.767 -8.538 -99.200 -91.000 TYR 53 0.840 2.793 6.217 -10.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qxfA19 MET 1 HA 0.06 -0.02 0.13 -0.75 4.52 3.93 1qxfA19 MET 1 HB3 -0.04 -0.03 0.14 -0.04 2.03 2.05 1qxfA19 MET 1 HG3 0.05 0.01 0.00 -0.04 2.56 2.59 1qxfA19 MET 1 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 1qxfA19 MET 1 HB2 0.00 -0.03 0.05 -0.04 2.15 2.14 1qxfA19 MET 1 HG2 0.03 -0.01 0.02 -0.04 2.63 2.63 1qxfA19 HIS 2 H 0.20 0.10 0.11 -0.55 8.41 8.29 1qxfA19 HIS 2 HA -0.04 0.09 0.78 -0.75 4.63 4.70 1qxfA19 HIS 2 HB3 -0.11 -0.03 0.06 -0.04 3.20 3.08 1qxfA19 HIS 2 HD2 -0.04 -0.02 0.01 -0.04 6.97 6.87 1qxfA19 HIS 2 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.66 1qxfA19 HIS 2 HB2 -0.16 -0.03 0.11 -0.04 3.26 3.15 1qxfA19 SER 3 H 0.01 0.06 0.13 -0.55 8.46 8.11 1qxfA19 SER 3 HA 0.03 -0.02 0.38 -0.75 4.49 4.12 1qxfA19 SER 3 HB3 -0.20 0.21 0.12 -0.04 3.93 4.02 1qxfA19 SER 3 HB2 -0.13 0.01 -0.20 -0.04 3.95 3.59 1qxfA19 ARG 4 H 0.04 0.03 0.12 -0.55 8.46 8.10 1qxfA19 ARG 4 HA 0.02 0.25 0.72 -0.75 4.34 4.58 1qxfA19 ARG 4 HB3 -0.08 -0.02 -0.02 -0.04 1.80 1.65 1qxfA19 ARG 4 HG3 -0.60 0.00 0.15 -0.04 1.67 1.18 1qxfA19 ARG 4 HD3 -0.26 -0.01 0.02 -0.04 3.22 2.93 1qxfA19 ARG 4 HB2 -0.10 0.00 0.05 -0.04 1.90 1.81 1qxfA19 ARG 4 HG2 -0.76 0.17 0.10 -0.04 1.67 1.14 1qxfA19 ARG 4 HD2 -0.64 0.02 0.04 -0.04 3.22 2.60 1qxfA19 PHE 5 H -0.55 0.17 0.14 -0.55 8.34 7.55 1qxfA19 PHE 5 HA 0.17 0.17 0.75 -0.75 4.62 4.96 1qxfA19 PHE 5 HB3 0.10 0.03 -0.01 -0.04 3.06 3.14 1qxfA19 PHE 5 HD2 0.07 -0.13 -0.01 -0.04 7.28 7.17 1qxfA19 PHE 5 HE2 0.00 0.15 0.04 -0.04 7.38 7.53 1qxfA19 PHE 5 HZ -0.06 0.01 0.04 -0.04 7.32 7.27 1qxfA19 PHE 5 HB2 0.08 -0.02 -0.09 -0.04 3.15 3.08 1qxfA19 VAL 6 H 0.19 0.40 0.15 -0.55 8.24 8.43 1qxfA19 VAL 6 HA 0.17 0.06 0.83 -0.75 4.13 4.44 1qxfA19 VAL 6 HB 0.08 0.04 -0.08 -0.04 2.12 2.12 1qxfA19 VAL 6 HG13 0.10 0.08 -0.13 -0.04 0.97 0.98 1qxfA19 VAL 6 HG23 0.02 0.02 -0.27 -0.04 0.95 0.69 1qxfA19 LYS 7 H 0.10 0.44 0.24 -0.55 8.42 8.64 1qxfA19 LYS 7 HA 0.04 0.09 0.96 -0.75 4.32 4.65 1qxfA19 LYS 7 HB3 0.07 0.09 0.03 -0.04 1.79 1.94 1qxfA19 LYS 7 HG3 -0.00 0.12 -0.15 -0.04 1.46 1.39 1qxfA19 LYS 7 HD3 -0.01 0.00 -0.12 -0.04 1.68 1.51 1qxfA19 LYS 7 HE3 0.02 -0.07 -0.08 -0.04 2.99 2.82 1qxfA19 LYS 7 HB2 0.05 -0.06 -0.01 -0.04 1.87 1.81 1qxfA19 LYS 7 HG2 0.00 -0.10 -0.26 -0.04 1.46 1.06 1qxfA19 LYS 7 HD2 0.02 0.02 -0.12 -0.04 1.69 1.57 1qxfA19 LYS 7 HE2 -0.01 0.02 -0.14 -0.04 2.99 2.82 1qxfA19 VAL 8 H 0.00 0.70 0.52 -0.55 8.24 8.91 1qxfA19 VAL 8 HA -0.01 0.11 1.01 -0.75 4.13 4.49 1qxfA19 VAL 8 HB 0.00 0.03 -0.14 -0.04 2.12 1.96 1qxfA19 VAL 8 HG13 0.00 0.01 -0.26 -0.04 0.97 0.68 1qxfA19 VAL 8 HG23 0.00 -0.01 -0.16 -0.04 0.95 0.74 1qxfA19 LYS 9 H -0.01 0.66 0.19 -0.55 8.42 8.71 1qxfA19 LYS 9 HA -0.01 0.09 1.07 -0.75 4.32 4.72 1qxfA19 LYS 9 HB3 -0.02 0.07 -0.05 -0.04 1.79 1.75 1qxfA19 LYS 9 HG3 -0.04 -0.12 -0.88 -0.04 1.46 0.38 1qxfA19 LYS 9 HD3 -0.01 0.01 -0.19 -0.04 1.68 1.45 1qxfA19 LYS 9 HE3 -0.06 -0.05 -0.21 -0.04 2.99 2.63 1qxfA19 LYS 9 HB2 -0.03 -0.06 -0.20 -0.04 1.87 1.54 1qxfA19 LYS 9 HG2 -0.00 0.10 -0.51 -0.04 1.46 1.01 1qxfA19 LYS 9 HD2 -0.02 -0.04 -0.17 -0.04 1.69 1.42 1qxfA19 LYS 9 HE2 -0.02 0.09 -0.03 -0.04 2.99 2.98 1qxfA19 CYS 10 H 0.03 0.80 0.26 -0.55 8.50 9.04 1qxfA19 CYS 10 HA 0.01 0.18 0.56 -0.75 4.58 4.58 1qxfA19 CYS 10 HB3 0.04 -0.31 0.18 -0.04 2.97 2.85 1qxfA19 CYS 10 HB2 0.04 0.11 0.14 -0.04 2.97 3.22 1qxfA19 PRO 11 HA 0.00 0.18 0.54 -0.51 4.44 4.66 1qxfA19 PRO 11 HB3 0.00 0.03 0.15 -0.04 2.02 2.17 1qxfA19 PRO 11 HG3 0.00 0.10 0.26 -0.04 2.03 2.35 1qxfA19 PRO 11 HD3 0.01 0.22 0.46 -0.04 3.65 4.30 1qxfA19 PRO 11 HB2 0.00 0.07 0.03 -0.04 2.28 2.34 1qxfA19 PRO 11 HG2 0.01 0.07 0.20 -0.04 2.03 2.26 1qxfA19 PRO 11 HD2 0.01 0.01 0.34 -0.04 3.68 4.00 1qxfA19 ASP 12 H 0.01 0.08 0.05 -0.55 8.40 7.99 1qxfA19 ASP 12 HA 0.01 0.22 0.58 -0.75 4.63 4.69 1qxfA19 ASP 12 HB3 0.01 -0.04 -0.04 -0.04 2.70 2.59 1qxfA19 ASP 12 HB2 0.01 0.01 0.14 -0.04 2.71 2.82 1qxfA19 CYS 13 H 0.02 -0.08 -0.09 -0.55 8.50 7.80 1qxfA19 CYS 13 HA 0.02 0.17 0.49 -0.75 4.58 4.51 1qxfA19 CYS 13 HB3 0.06 -0.10 0.04 -0.04 2.97 2.94 1qxfA19 CYS 13 HB2 0.02 -0.06 0.14 -0.04 2.97 3.03 1qxfA19 GLU 14 H 0.03 0.16 -0.38 -0.55 8.60 7.87 1qxfA19 GLU 14 HA 0.02 0.21 0.29 -0.75 4.29 4.05 1qxfA19 GLU 14 HB3 0.01 -0.07 0.12 -0.04 1.99 2.01 1qxfA19 GLU 14 HG3 0.02 0.15 -0.70 -0.04 2.34 1.77 1qxfA19 GLU 14 HB2 0.03 0.15 0.23 -0.04 2.09 2.47 1qxfA19 GLU 14 HG2 0.01 0.13 -0.47 -0.04 2.34 1.98 1qxfA19 HIS 15 H 0.11 -0.17 -0.36 -0.55 8.41 7.45 1qxfA19 HIS 15 HA -0.00 0.24 0.79 -0.75 4.63 4.90 1qxfA19 HIS 15 HB3 -0.01 -0.16 -0.03 -0.04 3.20 2.97 1qxfA19 HIS 15 HD2 -0.00 0.04 0.02 -0.04 6.97 6.98 1qxfA19 HIS 15 HE1 -0.01 0.00 0.05 -0.04 7.75 7.75 1qxfA19 HIS 15 HB2 -0.00 0.09 -0.07 -0.04 3.26 3.24 1qxfA19 GLU 16 H -0.71 0.17 0.17 -0.55 8.60 7.68 1qxfA19 GLU 16 HA -0.07 0.11 0.86 -0.75 4.29 4.44 1qxfA19 GLU 16 HB3 -0.09 0.05 -0.03 -0.04 1.99 1.88 1qxfA19 GLU 16 HG3 -0.14 -0.01 -0.08 -0.04 2.34 2.07 1qxfA19 GLU 16 HB2 -0.25 -0.03 0.10 -0.04 2.09 1.88 1qxfA19 GLU 16 HG2 -0.07 0.04 -0.11 -0.04 2.34 2.15 1qxfA19 GLN 17 H -0.01 1.31 0.57 -0.55 8.47 9.79 1qxfA19 GLN 17 HA 0.03 0.15 0.80 -0.75 4.36 4.59 1qxfA19 GLN 17 HB3 0.01 0.01 -0.17 -0.04 2.02 1.83 1qxfA19 GLN 17 HG3 0.11 -0.11 -0.14 -0.04 2.39 2.21 1qxfA19 GLN 17 HE21 0.01 -0.08 -0.06 -0.04 6.97 6.80 1qxfA19 GLN 17 HE22 -0.01 0.21 -0.04 -0.04 7.69 7.81 1qxfA19 GLN 17 HB2 0.04 -0.06 -0.17 -0.04 2.15 1.92 1qxfA19 GLN 17 HG2 0.09 0.14 0.14 -0.04 2.40 2.73 1qxfA19 VAL 18 H -0.02 0.21 0.13 -0.55 8.24 8.02 1qxfA19 VAL 18 HA -0.00 0.16 1.15 -0.75 4.13 4.69 1qxfA19 VAL 18 HB -0.03 0.01 0.13 -0.04 2.12 2.19 1qxfA19 VAL 18 HG13 0.03 0.03 -0.17 -0.04 0.97 0.83 1qxfA19 VAL 18 HG23 0.01 -0.03 -0.20 -0.04 0.95 0.69 1qxfA19 ILE 19 H -0.03 0.48 0.28 -0.55 8.25 8.43 1qxfA19 ILE 19 HA -0.35 0.16 0.86 -0.75 4.18 4.10 1qxfA19 ILE 19 HB -0.09 -0.01 0.05 -0.04 1.89 1.80 1qxfA19 ILE 19 HG13 -0.01 0.07 -0.11 -0.04 1.21 1.12 1qxfA19 ILE 19 HG23 -0.08 -0.03 -0.33 -0.04 0.93 0.45 1qxfA19 ILE 19 HD13 0.02 0.05 -0.20 -0.04 0.88 0.71 1qxfA19 ILE 19 HG12 -0.02 -0.07 -0.21 -0.04 1.49 1.15 1qxfA19 PHE 20 H -0.30 0.09 0.11 -0.55 8.34 7.68 1qxfA19 PHE 20 HA 0.06 0.22 0.56 -0.75 4.62 4.71 1qxfA19 PHE 20 HB3 0.03 -0.03 -0.08 -0.04 3.06 2.93 1qxfA19 PHE 20 HD2 0.03 0.01 -0.03 -0.04 7.28 7.26 1qxfA19 PHE 20 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.34 1qxfA19 PHE 20 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 1qxfA19 PHE 20 HB2 0.02 -0.04 -0.01 -0.04 3.15 3.07 1qxfA19 ASP 21 H 0.21 0.28 0.13 -0.55 8.40 8.47 1qxfA19 ASP 21 HA 0.11 0.16 0.48 -0.75 4.63 4.62 1qxfA19 ASP 21 HB3 0.09 0.01 -0.02 -0.04 2.70 2.74 1qxfA19 ASP 21 HB2 0.08 0.05 0.09 -0.04 2.71 2.88 1qxfA19 HIS 22 H 0.21 -0.04 -0.46 -0.55 8.41 7.58 1qxfA19 HIS 22 HA 0.05 0.08 0.52 -0.75 4.63 4.53 1qxfA19 HIS 22 HB3 0.03 -0.09 -0.01 -0.04 3.20 3.08 1qxfA19 HIS 22 HD2 0.00 -0.03 0.05 -0.04 6.97 6.95 1qxfA19 HIS 22 HE1 0.01 0.13 0.08 -0.04 7.75 7.92 1qxfA19 HIS 22 HB2 0.03 0.17 0.01 -0.04 3.26 3.43 1qxfA19 PRO 23 HA -0.01 0.12 0.49 -0.51 4.44 4.54 1qxfA19 PRO 23 HB3 0.35 -0.03 0.08 -0.04 2.02 2.37 1qxfA19 PRO 23 HG3 0.14 0.10 -0.09 -0.04 2.03 2.14 1qxfA19 PRO 23 HD3 0.17 0.22 -0.51 -0.04 3.65 3.49 1qxfA19 PRO 23 HB2 0.12 0.16 0.03 -0.04 2.28 2.55 1qxfA19 PRO 23 HG2 0.10 0.04 -0.21 -0.04 2.03 1.91 1qxfA19 PRO 23 HD2 0.14 0.02 -0.17 -0.04 3.68 3.63 1qxfA19 SER 24 H 0.02 -0.02 0.20 -0.55 8.46 8.12 1qxfA19 SER 24 HA -0.00 0.25 0.99 -0.75 4.49 4.97 1qxfA19 SER 24 HB3 -0.08 0.05 0.01 -0.04 3.93 3.87 1qxfA19 SER 24 HB2 -0.02 0.02 0.04 -0.04 3.95 3.95 1qxfA19 THR 25 H 0.04 -0.08 0.17 -0.55 8.28 7.87 1qxfA19 THR 25 HA 0.02 0.23 0.90 -0.75 4.39 4.79 1qxfA19 THR 25 HB 0.03 0.12 0.07 -0.04 4.32 4.49 1qxfA19 THR 25 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1qxfA19 ILE 26 H 0.02 0.11 0.15 -0.55 8.25 7.99 1qxfA19 ILE 26 HA 0.03 0.09 0.52 -0.75 4.18 4.06 1qxfA19 ILE 26 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 1qxfA19 ILE 26 HG13 0.02 -0.04 0.12 -0.04 1.21 1.27 1qxfA19 ILE 26 HG23 0.01 0.01 -0.05 -0.04 0.93 0.87 1qxfA19 ILE 26 HD13 0.01 0.01 0.02 -0.04 0.88 0.87 1qxfA19 ILE 26 HG12 0.02 0.02 0.05 -0.04 1.49 1.54 1qxfA19 VAL 27 H 0.02 0.60 0.33 -0.55 8.24 8.64 1qxfA19 VAL 27 HA 0.01 0.17 0.90 -0.75 4.13 4.45 1qxfA19 VAL 27 HB 0.01 -0.11 0.23 -0.04 2.12 2.21 1qxfA19 VAL 27 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1qxfA19 VAL 27 HG23 0.03 0.02 -0.13 -0.04 0.95 0.83 1qxfA19 LYS 28 H -0.00 0.25 0.09 -0.55 8.42 8.20 1qxfA19 LYS 28 HA 0.00 0.15 0.70 -0.75 4.32 4.42 1qxfA19 LYS 28 HB3 -0.00 0.08 -0.17 -0.04 1.79 1.66 1qxfA19 LYS 28 HG3 0.00 -0.08 -0.36 -0.04 1.46 0.98 1qxfA19 LYS 28 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 1qxfA19 LYS 28 HE3 0.01 0.03 -0.16 -0.04 2.99 2.82 1qxfA19 LYS 28 HB2 -0.00 0.01 -0.02 -0.04 1.87 1.81 1qxfA19 LYS 28 HG2 0.00 0.17 -0.24 -0.04 1.46 1.35 1qxfA19 LYS 28 HD2 0.00 0.04 -0.06 -0.04 1.69 1.63 1qxfA19 LYS 28 HE2 0.01 -0.06 -0.16 -0.04 2.99 2.73 1qxfA19 CYS 29 H -0.00 0.70 0.11 -0.55 8.50 8.76 1qxfA19 CYS 29 HA -0.00 0.06 0.36 -0.75 4.58 4.25 1qxfA19 CYS 29 HB3 -0.01 -0.45 0.20 -0.04 2.97 2.67 1qxfA19 CYS 29 HB2 0.00 0.28 0.22 -0.04 2.97 3.43 1qxfA19 ILE 30 H -0.01 0.13 0.15 -0.55 8.25 7.97 1qxfA19 ILE 30 HA -0.02 0.20 0.43 -0.75 4.18 4.03 1qxfA19 ILE 30 HB -0.03 0.05 0.11 -0.04 1.89 1.99 1qxfA19 ILE 30 HG13 -0.06 -0.04 -0.14 -0.04 1.21 0.92 1qxfA19 ILE 30 HG23 -0.02 0.02 0.04 -0.04 0.93 0.93 1qxfA19 ILE 30 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 1qxfA19 ILE 30 HG12 0.00 -0.03 0.05 -0.04 1.49 1.47 1qxfA19 ILE 31 H -0.05 -0.18 -0.40 -0.55 8.25 7.08 1qxfA19 ILE 31 HA -0.11 0.20 0.54 -0.75 4.18 4.06 1qxfA19 ILE 31 HB -0.05 -0.26 0.15 -0.04 1.89 1.69 1qxfA19 ILE 31 HG13 -0.22 0.05 -0.01 -0.04 1.21 0.99 1qxfA19 ILE 31 HG23 -0.09 0.04 -0.06 -0.04 0.93 0.78 1qxfA19 ILE 31 HD13 -0.40 0.03 -0.20 -0.04 0.88 0.27 1qxfA19 ILE 31 HG12 -0.08 -0.12 0.01 -0.04 1.49 1.25 1qxfA19 CYS 32 H -0.03 -0.13 0.04 -0.55 8.50 7.83 1qxfA19 CYS 32 HA -0.02 0.26 0.72 -0.75 4.58 4.78 1qxfA19 CYS 32 HB3 -0.01 -0.18 0.11 -0.04 2.97 2.85 1qxfA19 CYS 32 HB2 -0.02 0.05 0.03 -0.04 2.97 2.99 1qxfA19 GLY 33 H -0.01 -0.35 0.13 -0.55 8.43 7.65 1qxfA19 GLY 33 HA2 -0.01 0.36 0.21 -0.51 4.01 4.06 1qxfA19 GLY 33 HA3 -0.01 0.24 0.81 -0.51 4.01 4.54 1qxfA19 ARG 34 H -0.00 -0.19 0.23 -0.55 8.46 7.95 1qxfA19 ARG 34 HA 0.00 0.26 0.75 -0.75 4.34 4.59 1qxfA19 ARG 34 HB3 -0.00 -0.08 0.11 -0.04 1.80 1.79 1qxfA19 ARG 34 HG3 0.01 0.35 -0.45 -0.04 1.67 1.53 1qxfA19 ARG 34 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1qxfA19 ARG 34 HB2 0.00 0.11 0.10 -0.04 1.90 2.07 1qxfA19 ARG 34 HG2 0.00 -0.19 -0.11 -0.04 1.67 1.33 1qxfA19 ARG 34 HD2 0.01 -0.15 0.02 -0.04 3.22 3.06 1qxfA19 THR 35 H 0.00 0.16 0.17 -0.55 8.28 8.07 1qxfA19 THR 35 HA 0.01 0.19 0.60 -0.75 4.39 4.43 1qxfA19 THR 35 HB 0.01 0.00 0.13 -0.04 4.32 4.42 1qxfA19 THR 35 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 1qxfA19 VAL 36 H 0.01 0.46 0.36 -0.55 8.24 8.51 1qxfA19 VAL 36 HA 0.01 0.24 0.87 -0.75 4.13 4.49 1qxfA19 VAL 36 HB 0.01 -0.02 -0.12 -0.04 2.12 1.95 1qxfA19 VAL 36 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.77 1qxfA19 VAL 36 HG23 0.00 0.01 -0.17 -0.04 0.95 0.75 1qxfA19 ALA 37 H 0.01 0.29 0.27 -0.55 8.40 8.42 1qxfA19 ALA 37 HA 0.02 0.09 0.84 -0.75 4.34 4.54 1qxfA19 ALA 37 HB3 0.03 0.01 -0.10 -0.04 1.41 1.31 1qxfA19 GLU 38 H 0.03 0.52 0.23 -0.55 8.60 8.83 1qxfA19 GLU 38 HA 0.03 0.17 0.95 -0.75 4.29 4.68 1qxfA19 GLU 38 HB3 0.02 0.04 -0.15 -0.04 1.99 1.86 1qxfA19 GLU 38 HG3 0.02 -0.04 -0.10 -0.04 2.34 2.17 1qxfA19 GLU 38 HB2 0.02 -0.02 -0.06 -0.04 2.09 1.99 1qxfA19 GLU 38 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 1qxfA19 PRO 39 HA 0.07 -0.06 0.50 -0.51 4.44 4.44 1qxfA19 PRO 39 HB3 0.07 0.16 -0.29 -0.04 2.02 1.91 1qxfA19 PRO 39 HG3 0.04 0.01 -0.89 -0.04 2.03 1.15 1qxfA19 PRO 39 HD3 0.04 0.15 -0.10 -0.04 3.65 3.70 1qxfA19 PRO 39 HB2 0.05 0.07 -0.00 -0.04 2.28 2.36 1qxfA19 PRO 39 HG2 0.03 0.10 -0.13 -0.04 2.03 1.99 1qxfA19 PRO 39 HD2 0.03 0.08 0.01 -0.04 3.68 3.76 1qxfA19 THR 40 H 0.04 0.20 0.14 -0.55 8.28 8.11 1qxfA19 THR 40 HA 0.02 0.10 0.34 -0.75 4.39 4.10 1qxfA19 THR 40 HB 0.01 0.00 0.06 -0.04 4.32 4.36 1qxfA19 THR 40 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 1qxfA19 GLY 41 H 0.06 -0.03 -0.82 -0.55 8.43 7.08 1qxfA19 GLY 41 HA2 0.05 0.06 0.22 -0.51 4.01 3.83 1qxfA19 GLY 41 HA3 0.03 0.21 0.79 -0.51 4.01 4.52 1qxfA19 GLY 42 H 0.01 0.25 -0.27 -0.55 8.43 7.87 1qxfA19 GLY 42 HA2 -0.04 0.10 0.63 -0.51 4.01 4.20 1qxfA19 GLY 42 HA3 -0.03 0.03 0.30 -0.51 4.01 3.81 1qxfA19 LYS 43 H -0.15 0.26 0.02 -0.55 8.42 7.99 1qxfA19 LYS 43 HA -0.30 -0.05 0.42 -0.75 4.32 3.64 1qxfA19 LYS 43 HB3 -0.06 0.09 0.25 -0.04 1.79 2.03 1qxfA19 LYS 43 HG3 -0.58 -0.05 0.07 -0.04 1.46 0.86 1qxfA19 LYS 43 HD3 -0.12 -0.04 -0.01 -0.04 1.68 1.48 1qxfA19 LYS 43 HE3 -0.16 -0.00 -0.19 -0.04 2.99 2.60 1qxfA19 LYS 43 HB2 -0.13 0.04 -0.40 -0.04 1.87 1.33 1qxfA19 LYS 43 HG2 -0.10 0.06 0.04 -0.04 1.46 1.42 1qxfA19 LYS 43 HD2 -0.09 0.02 -0.02 -0.04 1.69 1.56 1qxfA19 LYS 43 HE2 -0.34 -0.01 -0.04 -0.04 2.99 2.56 1qxfA19 GLY 44 H 0.30 0.08 0.02 -0.55 8.43 8.28 1qxfA19 GLY 44 HA2 0.08 -0.29 0.33 -0.51 4.01 3.61 1qxfA19 GLY 44 HA3 0.12 0.03 0.11 -0.51 4.01 3.75 1qxfA19 ASN 45 H 0.04 0.41 0.25 -0.55 8.53 8.69 1qxfA19 ASN 45 HA 0.03 0.28 1.04 -0.75 4.76 5.35 1qxfA19 ASN 45 HB3 0.02 -0.05 -0.05 -0.04 2.79 2.66 1qxfA19 ASN 45 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.96 1qxfA19 ASN 45 HD22 0.01 -0.01 0.01 -0.04 7.74 7.70 1qxfA19 ASN 45 HB2 0.02 -0.04 0.12 -0.04 2.88 2.93 1qxfA19 ILE 46 H 0.02 0.22 0.13 -0.55 8.25 8.08 1qxfA19 ILE 46 HA 0.02 0.03 0.73 -0.75 4.18 4.21 1qxfA19 ILE 46 HB 0.01 0.03 0.19 -0.04 1.89 2.09 1qxfA19 ILE 46 HG13 0.03 0.07 -0.01 -0.04 1.21 1.26 1qxfA19 ILE 46 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.78 1qxfA19 ILE 46 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 1qxfA19 ILE 46 HG12 0.04 0.01 -0.19 -0.04 1.49 1.31 1qxfA19 LYS 47 H 0.01 0.35 0.39 -0.55 8.42 8.62 1qxfA19 LYS 47 HA 0.01 0.13 0.68 -0.75 4.32 4.38 1qxfA19 LYS 47 HB3 0.01 -0.03 0.11 -0.04 1.79 1.83 1qxfA19 LYS 47 HG3 0.02 -0.13 -0.08 -0.04 1.46 1.22 1qxfA19 LYS 47 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 1qxfA19 LYS 47 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 1qxfA19 LYS 47 HB2 0.01 0.02 0.00 -0.04 1.87 1.87 1qxfA19 LYS 47 HG2 0.01 0.00 -0.25 -0.04 1.46 1.18 1qxfA19 LYS 47 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 1qxfA19 LYS 47 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1qxfA19 ALA 48 H 0.01 0.24 -0.66 -0.55 8.40 7.44 1qxfA19 ALA 48 HA 0.00 0.10 0.77 -0.75 4.34 4.46 1qxfA19 ALA 48 HB3 0.01 0.06 -0.09 -0.04 1.41 1.34 1qxfA19 GLU 49 H -0.00 0.21 0.19 -0.55 8.60 8.45 1qxfA19 GLU 49 HA -0.01 0.08 0.59 -0.75 4.29 4.19 1qxfA19 GLU 49 HB3 -0.01 0.00 0.11 -0.04 1.99 2.06 1qxfA19 GLU 49 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 1qxfA19 GLU 49 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.12 1qxfA19 GLU 49 HG2 -0.02 0.03 -0.29 -0.04 2.34 2.03 1qxfA19 ILE 50 H -0.02 0.15 0.24 -0.55 8.25 8.07 1qxfA19 ILE 50 HA -0.02 0.06 0.77 -0.75 4.18 4.23 1qxfA19 ILE 50 HB -0.04 0.01 0.07 -0.04 1.89 1.88 1qxfA19 ILE 50 HG13 -0.02 0.09 0.08 -0.04 1.21 1.33 1qxfA19 ILE 50 HG23 -0.06 0.01 -0.11 -0.04 0.93 0.72 1qxfA19 ILE 50 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 1qxfA19 ILE 50 HG12 -0.01 -0.03 -0.15 -0.04 1.49 1.26 1qxfA19 ILE 51 H -0.03 0.41 0.32 -0.55 8.25 8.40 1qxfA19 ILE 51 HA -0.03 0.18 0.86 -0.75 4.18 4.43 1qxfA19 ILE 51 HB -0.02 0.06 0.07 -0.04 1.89 1.96 1qxfA19 ILE 51 HG13 -0.02 0.04 -0.10 -0.04 1.21 1.08 1qxfA19 ILE 51 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1qxfA19 ILE 51 HD13 -0.02 0.01 -0.26 -0.04 0.88 0.57 1qxfA19 ILE 51 HG12 -0.02 -0.03 -0.10 -0.04 1.49 1.30 1qxfA19 GLU 52 H -0.04 0.35 0.29 -0.55 8.60 8.65 1qxfA19 GLU 52 HA -0.21 0.05 0.27 -0.75 4.29 3.64 1qxfA19 GLU 52 HB3 -0.00 0.06 0.07 -0.04 1.99 2.07 1qxfA19 GLU 52 HG3 -0.04 -0.02 0.11 -0.04 2.34 2.35 1qxfA19 GLU 52 HB2 -0.03 0.05 -0.45 -0.04 2.09 1.61 1qxfA19 GLU 52 HG2 -0.10 0.16 0.26 -0.04 2.34 2.61 1qxfA19 TYR 53 H -0.09 0.14 0.16 -0.55 8.29 7.95 1qxfA19 TYR 53 HA 0.06 0.04 0.61 -0.75 4.56 4.52 1qxfA19 TYR 53 HB3 0.16 0.15 0.07 -0.04 2.98 3.32 1qxfA19 TYR 53 HD2 -0.07 0.08 0.10 -0.04 7.15 7.22 1qxfA19 TYR 53 HE2 -0.07 -0.00 0.01 -0.04 6.85 6.75 1qxfA19 TYR 53 HB2 0.07 -0.02 0.16 -0.04 3.06 3.23 1qxfA19 VAL 54 H 0.54 0.12 0.05 -0.55 8.24 8.40 1qxfA19 VAL 54 HA 0.14 0.09 0.39 -0.75 4.13 3.99 1qxfA19 VAL 54 HB 0.14 0.06 -0.26 -0.04 2.12 2.02 1qxfA19 VAL 54 HG13 0.04 0.02 -0.11 -0.04 0.97 0.88 1qxfA19 VAL 54 HG23 0.29 -0.03 -0.31 -0.04 0.95 0.87 1qxfA19 ASP 55 H 0.02 0.06 -0.00 -0.55 8.40 7.92 1qxfA19 ASP 55 HA 0.01 0.24 0.75 -0.75 4.63 4.87 1qxfA19 ASP 55 HB3 -0.01 -0.08 0.20 -0.04 2.70 2.76 1qxfA19 ASP 55 HB2 0.02 0.06 0.04 -0.04 2.71 2.80 1qxfA19 GLN 56 H -0.05 0.08 0.08 -0.55 8.47 8.03 1qxfA19 GLN 56 HA -0.10 0.06 0.44 -0.75 4.36 4.00 1qxfA19 GLN 56 HB3 -0.04 -0.01 0.12 -0.04 2.02 2.04 1qxfA19 GLN 56 HG3 -0.04 -0.07 0.13 -0.04 2.39 2.36 1qxfA19 GLN 56 HE21 -0.02 -0.01 0.03 -0.04 6.97 6.93 1qxfA19 GLN 56 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1qxfA19 GLN 56 HB2 -0.05 0.12 0.08 -0.04 2.15 2.25 1qxfA19 GLN 56 HG2 -0.03 -0.03 0.11 -0.04 2.40 2.41 1qxfA19 ILE 57 H -0.27 0.19 0.29 -0.55 8.25 7.92 1qxfA19 ILE 57 HA -0.33 -0.04 0.25 -0.75 4.18 3.31 1qxfA19 ILE 57 HB -0.24 0.05 0.04 -0.04 1.89 1.69 1qxfA19 ILE 57 HG13 -0.71 0.32 0.14 -0.04 1.21 0.92 1qxfA19 ILE 57 HG23 -0.09 0.02 0.02 -0.04 0.93 0.84 1qxfA19 ILE 57 HD13 -0.21 -0.01 0.03 -0.04 0.88 0.64 1qxfA19 ILE 57 HG12 -2.51 -0.09 -0.04 -0.04 1.49 -1.19 1qxfA19 GLU 58 H -0.02 0.04 0.01 -0.55 8.60 8.07 1qxfA19 GLU 58 HA -0.01 0.23 0.45 -0.75 4.29 4.20 1qxfA19 GLU 58 HB3 0.10 0.03 0.05 -0.04 1.99 2.13 1qxfA19 GLU 58 HG3 0.03 0.03 0.04 -0.04 2.34 2.39 1qxfA19 GLU 58 HB2 0.05 -0.00 0.01 -0.04 2.09 2.10 1qxfA19 GLU 58 HG2 0.06 0.01 0.02 -0.04 2.34 2.40