============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 10 0.900 -2.631 -12.654 -6.302 -99.200 -91.000 TRP 15 1.040 0.341 -6.230 -4.718 -99.200 -91.000 TRP6 15 1.020 0.177 -5.550 -6.997 -99.200 -91.000 PHE 16 1.000 -2.653 -6.669 2.147 -99.200 -91.000 HIS 17 0.900 5.027 -9.989 2.623 -99.200 -91.000 PHE 39 1.000 1.813 -1.252 -5.624 -99.200 -91.000 TYR 50 0.840 -5.507 -1.518 6.932 -99.200 -91.000 HIS 56 0.900 10.359 10.224 -7.785 -99.200 -91.000 HIS 62 0.900 6.877 3.855 4.034 -99.200 -91.000 TYR 63 0.840 1.969 8.736 -1.056 -99.200 -91.000 PHE 81 1.000 -9.117 3.698 -4.080 -99.200 -91.000 TRP 85 1.040 -7.727 -7.529 -3.672 -99.200 -91.000 TRP6 85 1.020 -7.475 -8.846 -1.703 -99.200 -91.000 HIS 90 0.900 -8.949 4.094 -9.133 -99.200 -91.000 TYR 91 0.840 -4.191 5.480 -5.246 -99.200 -91.000 TYR 93 0.840 -7.089 -0.088 -12.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1csyA14 GLY 1 HA2 0.02 -0.01 0.22 -0.51 4.01 3.73 1csyA14 GLY 1 HA3 0.02 -0.06 0.12 -0.51 4.01 3.59 1csyA14 SER 2 H 0.02 0.11 0.03 -0.55 8.46 8.07 1csyA14 SER 2 HA 0.01 -0.07 0.40 -0.75 4.49 4.08 1csyA14 SER 2 HB2 0.01 0.26 0.03 -0.04 3.95 4.22 1csyA14 SER 2 HB3 0.01 -0.10 0.01 -0.04 3.93 3.80 1csyA14 ARG 3 H 0.01 0.16 0.05 -0.55 8.46 8.13 1csyA14 ARG 3 HA 0.03 0.17 0.87 -0.75 4.34 4.65 1csyA14 ARG 3 HB2 0.03 0.02 -0.20 -0.04 1.90 1.71 1csyA14 ARG 3 HB3 0.02 -0.03 0.13 -0.04 1.80 1.88 1csyA14 ARG 3 HG2 0.03 0.13 -0.19 -0.04 1.67 1.60 1csyA14 ARG 3 HG3 0.06 -0.01 -0.02 -0.04 1.67 1.66 1csyA14 ARG 3 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 1csyA14 ARG 3 HD3 0.04 0.02 -0.01 -0.04 3.22 3.23 1csyA14 ARG 4 H -0.00 0.12 -0.10 -0.55 8.46 7.93 1csyA14 ARG 4 HA -0.01 0.13 0.38 -0.75 4.34 4.08 1csyA14 ARG 4 HB2 -0.00 0.28 -0.00 -0.04 1.90 2.13 1csyA14 ARG 4 HB3 -0.01 -0.25 0.00 -0.04 1.80 1.50 1csyA14 ARG 4 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.63 1csyA14 ARG 4 HG3 -0.02 -0.02 -0.09 -0.04 1.67 1.50 1csyA14 ARG 4 HD2 -0.02 0.04 -0.07 -0.04 3.22 3.13 1csyA14 ARG 4 HD3 -0.01 0.05 0.08 -0.04 3.22 3.30 1csyA14 ALA 5 H -0.02 0.11 0.06 -0.55 8.40 8.01 1csyA14 ALA 5 HA -0.06 0.09 0.36 -0.75 4.34 3.97 1csyA14 ALA 5 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.40 1csyA14 SER 6 H -0.03 -0.07 -0.37 -0.55 8.46 7.44 1csyA14 SER 6 HA -0.15 0.14 0.72 -0.75 4.49 4.45 1csyA14 SER 6 HB2 0.03 -0.15 0.07 -0.04 3.95 3.85 1csyA14 SER 6 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.90 1csyA14 VAL 7 H -0.02 -0.00 0.08 -0.55 8.24 7.74 1csyA14 VAL 7 HA 0.40 -0.11 0.31 -0.75 4.13 3.97 1csyA14 VAL 7 HB 0.25 -0.10 0.04 -0.04 2.12 2.26 1csyA14 VAL 7 HG13 0.08 0.03 -0.26 -0.04 0.97 0.77 1csyA14 VAL 7 HG23 0.29 0.01 0.05 -0.04 0.95 1.25 1csyA14 GLY 8 H -0.87 -0.05 -0.32 -0.55 8.43 6.65 1csyA14 GLY 8 HA2 0.01 -0.09 0.32 -0.51 4.01 3.74 1csyA14 GLY 8 HA3 -0.09 0.31 0.39 -0.51 4.01 4.11 1csyA14 SER 9 H 0.04 0.00 -0.05 -0.55 8.46 7.91 1csyA14 SER 9 HA -0.04 0.19 0.45 -0.75 4.49 4.35 1csyA14 SER 9 HB2 -0.61 -0.19 -0.04 -0.04 3.95 3.07 1csyA14 SER 9 HB3 -0.05 0.06 0.09 -0.04 3.93 3.99 1csyA14 HIS 10 H 0.57 0.17 0.02 -0.55 8.41 8.63 1csyA14 HIS 10 HA 0.22 0.26 0.83 -0.75 4.63 5.19 1csyA14 HIS 10 HB2 0.26 0.03 0.04 -0.04 3.26 3.56 1csyA14 HIS 10 HB3 0.54 -0.00 0.12 -0.04 3.20 3.82 1csyA14 HIS 10 HD2 0.09 0.03 0.01 -0.04 6.97 7.06 1csyA14 HIS 10 HE1 -0.13 0.03 0.02 -0.04 7.75 7.63 1csyA14 GLU 11 H 0.45 0.10 -0.67 -0.55 8.60 7.93 1csyA14 GLU 11 HA 0.15 0.03 0.28 -0.75 4.29 4.00 1csyA14 GLU 11 HB2 0.38 -0.12 0.02 -0.04 2.09 2.33 1csyA14 GLU 11 HB3 0.07 0.08 0.04 -0.04 1.99 2.13 1csyA14 GLU 11 HG2 0.36 -0.11 -0.07 -0.04 2.34 2.48 1csyA14 GLU 11 HG3 0.17 0.06 -0.07 -0.04 2.34 2.46 1csyA14 LYS 12 H 0.01 0.05 -0.08 -0.55 8.42 7.85 1csyA14 LYS 12 HA -0.09 0.01 0.32 -0.75 4.32 3.81 1csyA14 LYS 12 HB2 -0.37 0.12 -0.41 -0.04 1.87 1.17 1csyA14 LYS 12 HB3 -0.17 0.00 0.09 -0.04 1.79 1.68 1csyA14 LYS 12 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.36 1csyA14 LYS 12 HG3 -0.02 0.04 -0.04 -0.04 1.46 1.40 1csyA14 LYS 12 HD2 -0.03 0.00 -0.00 -0.04 1.69 1.62 1csyA14 LYS 12 HD3 -0.05 -0.00 0.03 -0.04 1.68 1.62 1csyA14 LYS 12 HE2 0.01 -0.01 0.02 -0.04 2.99 2.98 1csyA14 LYS 12 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 1csyA14 MET 13 H -0.21 0.04 0.20 -0.55 8.47 7.95 1csyA14 MET 13 HA -0.20 0.18 0.37 -0.75 4.52 4.12 1csyA14 MET 13 HB2 -0.31 -0.09 -0.43 -0.04 2.15 1.29 1csyA14 MET 13 HB3 -0.81 -0.10 0.19 -0.04 2.03 1.27 1csyA14 MET 13 HG2 -0.71 -0.17 0.33 -0.04 2.63 2.04 1csyA14 MET 13 HG3 -0.47 0.08 0.26 -0.04 2.56 2.39 1csyA14 MET 13 HE3 -0.40 -0.08 0.05 -0.04 2.10 1.63 1csyA14 PRO 14 HA -0.07 0.35 0.68 -0.51 4.44 4.89 1csyA14 PRO 14 HB2 -0.72 0.05 0.11 -0.04 2.28 1.68 1csyA14 PRO 14 HB3 -0.33 0.11 0.10 -0.04 2.02 1.85 1csyA14 PRO 14 HG2 -0.86 -0.02 0.17 -0.04 2.03 1.27 1csyA14 PRO 14 HG3 -0.43 0.11 0.11 -0.04 2.03 1.78 1csyA14 PRO 14 HD2 0.08 0.09 0.25 -0.04 3.68 4.06 1csyA14 PRO 14 HD3 -0.22 0.00 0.31 -0.04 3.65 3.71 1csyA14 TRP 15 H -0.34 0.21 0.14 -0.55 7.97 7.44 1csyA14 TRP 15 HA -0.16 0.14 0.97 -0.75 4.62 4.82 1csyA14 TRP 15 HB2 -0.69 -0.12 0.35 -0.04 3.23 2.72 1csyA14 TRP 15 HB3 -0.52 -0.02 0.31 -0.04 3.23 2.96 1csyA14 TRP 15 HD1 -0.10 0.04 -0.19 -0.04 7.22 6.93 1csyA14 TRP 15 HE1 -0.11 0.04 -0.01 -0.04 10.20 10.08 1csyA14 TRP 15 HE3 -0.49 -0.01 -0.14 -0.04 7.59 6.91 1csyA14 TRP 15 HZ2 0.11 -0.02 -0.03 -0.04 7.44 7.46 1csyA14 TRP 15 HZ3 0.31 0.09 -0.18 -0.04 7.13 7.31 1csyA14 TRP 15 HH2 0.16 0.05 -0.06 -0.04 7.19 7.30 1csyA14 PHE 16 H 0.32 0.09 -0.67 -0.55 8.34 7.53 1csyA14 PHE 16 HA -0.02 0.49 1.00 -0.75 4.62 5.33 1csyA14 PHE 16 HB2 0.00 -0.05 -0.15 -0.04 3.15 2.91 1csyA14 PHE 16 HB3 -0.09 0.12 0.15 -0.04 3.06 3.21 1csyA14 PHE 16 HD2 -0.33 0.10 -0.20 -0.04 7.28 6.81 1csyA14 PHE 16 HE2 -0.28 -0.07 -0.18 -0.04 7.38 6.81 1csyA14 PHE 16 HZ -0.27 -0.01 -0.11 -0.04 7.32 6.89 1csyA14 HIS 17 H 0.31 0.32 -0.06 -0.55 8.41 8.44 1csyA14 HIS 17 HA -0.09 0.26 1.04 -0.75 4.63 5.09 1csyA14 HIS 17 HB2 0.02 0.01 0.10 -0.04 3.26 3.36 1csyA14 HIS 17 HB3 -0.01 -0.27 0.06 -0.04 3.20 2.94 1csyA14 HIS 17 HD2 -0.01 -0.11 -0.53 -0.04 6.97 6.29 1csyA14 HIS 17 HE1 -0.04 -0.05 -0.08 -0.04 7.75 7.54 1csyA14 GLY 18 H -0.25 0.31 0.08 -0.55 8.43 8.02 1csyA14 GLY 18 HA2 0.03 -0.08 0.59 -0.51 4.01 4.04 1csyA14 GLY 18 HA3 -0.14 0.19 0.39 -0.51 4.01 3.94 1csyA14 LYS 19 H 0.06 -0.06 -0.85 -0.55 8.42 7.02 1csyA14 LYS 19 HA 0.01 0.28 0.96 -0.75 4.32 4.83 1csyA14 LYS 19 HB2 0.01 0.04 -0.11 -0.04 1.87 1.76 1csyA14 LYS 19 HB3 0.09 -0.12 0.02 -0.04 1.79 1.74 1csyA14 LYS 19 HG2 0.03 -0.04 -0.24 -0.04 1.46 1.16 1csyA14 LYS 19 HG3 0.01 0.06 0.01 -0.04 1.46 1.49 1csyA14 LYS 19 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 1csyA14 LYS 19 HD3 0.05 -0.04 -0.07 -0.04 1.68 1.58 1csyA14 LYS 19 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.86 1csyA14 LYS 19 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1csyA14 ILE 20 H 0.09 -0.05 -0.01 -0.55 8.25 7.73 1csyA14 ILE 20 HA 0.03 -0.01 0.25 -0.75 4.18 3.70 1csyA14 ILE 20 HB 0.04 -0.14 -0.18 -0.04 1.89 1.58 1csyA14 ILE 20 HG12 0.13 -0.15 0.05 -0.04 1.49 1.48 1csyA14 ILE 20 HG13 0.09 0.11 -0.13 -0.04 1.21 1.24 1csyA14 ILE 20 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 1csyA14 ILE 20 HD13 0.07 0.01 -0.07 -0.04 0.88 0.84 1csyA14 SER 21 H 0.03 -0.11 0.08 -0.55 8.46 7.91 1csyA14 SER 21 HA 0.03 0.37 0.78 -0.75 4.49 4.91 1csyA14 SER 21 HB2 0.01 -0.37 0.30 -0.04 3.95 3.85 1csyA14 SER 21 HB3 0.00 0.08 0.15 -0.04 3.93 4.12 1csyA14 ARG 22 H 0.01 -0.25 0.20 -0.55 8.46 7.87 1csyA14 ARG 22 HA 0.12 0.24 0.46 -0.75 4.34 4.41 1csyA14 ARG 22 HB2 -0.05 -0.03 -0.23 -0.04 1.90 1.54 1csyA14 ARG 22 HB3 -0.21 0.04 -0.09 -0.04 1.80 1.50 1csyA14 ARG 22 HG2 -0.25 0.02 -0.06 -0.04 1.67 1.34 1csyA14 ARG 22 HG3 0.09 0.03 0.06 -0.04 1.67 1.81 1csyA14 ARG 22 HD2 0.05 -0.01 -0.06 -0.04 3.22 3.16 1csyA14 ARG 22 HD3 0.05 0.37 0.00 -0.04 3.22 3.60 1csyA14 GLU 23 H -0.02 0.10 0.22 -0.55 8.60 8.36 1csyA14 GLU 23 HA -0.01 0.26 0.59 -0.75 4.29 4.38 1csyA14 GLU 23 HB2 -0.02 0.15 0.08 -0.04 2.09 2.26 1csyA14 GLU 23 HB3 -0.03 0.05 0.16 -0.04 1.99 2.14 1csyA14 GLU 23 HG2 -0.00 -0.24 0.16 -0.04 2.34 2.21 1csyA14 GLU 23 HG3 -0.00 0.07 -0.31 -0.04 2.34 2.06 1csyA14 GLU 24 H 0.01 -0.03 0.13 -0.55 8.60 8.17 1csyA14 GLU 24 HA 0.00 0.20 0.35 -0.75 4.29 4.09 1csyA14 GLU 24 HB2 0.02 -0.28 0.11 -0.04 2.09 1.89 1csyA14 GLU 24 HB3 0.00 0.17 0.06 -0.04 1.99 2.18 1csyA14 GLU 24 HG2 0.01 -0.15 0.19 -0.04 2.34 2.35 1csyA14 GLU 24 HG3 0.01 0.13 0.09 -0.04 2.34 2.52 1csyA14 SER 25 H 0.05 -0.05 -0.70 -0.55 8.46 7.22 1csyA14 SER 25 HA -0.00 0.13 0.49 -0.75 4.49 4.36 1csyA14 SER 25 HB2 0.06 -0.10 -0.17 -0.04 3.95 3.70 1csyA14 SER 25 HB3 0.12 0.20 -0.16 -0.04 3.93 4.05 1csyA14 GLU 26 H 0.08 0.14 -0.50 -0.55 8.60 7.77 1csyA14 GLU 26 HA 0.07 0.12 0.58 -0.75 4.29 4.30 1csyA14 GLU 26 HB2 0.27 0.03 0.07 -0.04 2.09 2.41 1csyA14 GLU 26 HB3 0.09 -0.02 0.35 -0.04 1.99 2.36 1csyA14 GLU 26 HG2 0.04 0.05 -0.38 -0.04 2.34 2.01 1csyA14 GLU 26 HG3 0.06 -0.05 -0.01 -0.04 2.34 2.30 1csyA14 GLN 27 H 0.02 0.34 -0.24 -0.55 8.47 8.04 1csyA14 GLN 27 HA 0.01 0.18 0.61 -0.75 4.36 4.40 1csyA14 GLN 27 HB2 -0.00 0.05 -0.03 -0.04 2.15 2.13 1csyA14 GLN 27 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 1csyA14 GLN 27 HG2 0.01 0.01 -0.06 -0.04 2.40 2.32 1csyA14 GLN 27 HG3 0.01 -0.12 -0.04 -0.04 2.39 2.20 1csyA14 GLN 27 HE21 0.00 -0.01 -0.09 -0.04 6.97 6.82 1csyA14 GLN 27 HE22 -0.00 0.03 -0.06 -0.04 7.69 7.62 1csyA14 ILE 28 H -0.00 0.15 -0.35 -0.55 8.25 7.50 1csyA14 ILE 28 HA -0.02 0.12 0.43 -0.75 4.18 3.95 1csyA14 ILE 28 HB -0.02 0.02 0.13 -0.04 1.89 1.97 1csyA14 ILE 28 HG12 -0.07 -0.01 0.03 -0.04 1.49 1.39 1csyA14 ILE 28 HG13 -0.04 0.03 0.05 -0.04 1.21 1.22 1csyA14 ILE 28 HG23 -0.05 0.00 -0.34 -0.04 0.93 0.50 1csyA14 ILE 28 HD13 -0.08 -0.00 -0.06 -0.04 0.88 0.70 1csyA14 VAL 29 H 0.00 0.28 -0.47 -0.55 8.24 7.51 1csyA14 VAL 29 HA -0.00 0.02 0.22 -0.75 4.13 3.61 1csyA14 VAL 29 HB 0.02 0.03 0.04 -0.04 2.12 2.17 1csyA14 VAL 29 HG13 0.02 -0.02 -0.34 -0.04 0.97 0.59 1csyA14 VAL 29 HG23 -0.00 -0.03 -0.14 -0.04 0.95 0.74 1csyA14 LEU 30 H 0.01 -0.04 -1.11 -0.55 8.37 6.68 1csyA14 LEU 30 HA 0.01 -0.00 0.27 -0.75 4.35 3.87 1csyA14 LEU 30 HB2 0.01 -0.09 0.08 -0.04 1.64 1.59 1csyA14 LEU 30 HB3 0.01 -0.13 0.23 -0.04 1.64 1.70 1csyA14 LEU 30 HG -0.00 0.09 -0.17 -0.04 1.64 1.52 1csyA14 LEU 30 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.71 1csyA14 LEU 30 HD23 -0.00 -0.14 0.06 -0.04 0.89 0.77 1csyA14 ILE 31 H -0.01 0.14 -0.53 -0.55 8.25 7.30 1csyA14 ILE 31 HA -0.01 -0.03 0.37 -0.75 4.18 3.76 1csyA14 ILE 31 HB -0.02 -0.04 0.12 -0.04 1.89 1.91 1csyA14 ILE 31 HG12 -0.01 0.12 0.35 -0.04 1.49 1.90 1csyA14 ILE 31 HG13 -0.03 -0.13 0.20 -0.04 1.21 1.22 1csyA14 ILE 31 HG23 -0.01 -0.04 -0.02 -0.04 0.93 0.82 1csyA14 ILE 31 HD13 -0.02 -0.05 -0.01 -0.04 0.88 0.76 1csyA14 GLY 32 H -0.01 0.33 -0.10 -0.55 8.43 8.11 1csyA14 GLY 32 HA2 -0.00 0.17 0.60 -0.51 4.01 4.27 1csyA14 GLY 32 HA3 -0.00 -0.08 0.33 -0.51 4.01 3.74 1csyA14 SER 33 H 0.02 0.07 0.09 -0.55 8.46 8.09 1csyA14 SER 33 HA 0.04 -0.07 0.29 -0.75 4.49 3.99 1csyA14 SER 33 HB2 0.04 -0.20 0.10 -0.04 3.95 3.85 1csyA14 SER 33 HB3 0.03 -0.06 -0.23 -0.04 3.93 3.62 1csyA14 LYS 34 H 0.02 0.03 -0.02 -0.55 8.42 7.90 1csyA14 LYS 34 HA -0.01 0.01 0.22 -0.75 4.32 3.78 1csyA14 LYS 34 HB2 0.00 0.23 -0.51 -0.04 1.87 1.56 1csyA14 LYS 34 HB3 0.00 0.02 0.38 -0.04 1.79 2.16 1csyA14 LYS 34 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.38 1csyA14 LYS 34 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.32 1csyA14 LYS 34 HD2 -0.01 -0.07 -0.04 -0.04 1.69 1.52 1csyA14 LYS 34 HD3 -0.00 0.14 -0.06 -0.04 1.68 1.72 1csyA14 LYS 34 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1csyA14 LYS 34 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1csyA14 THR 35 H 0.02 0.53 -0.73 -0.55 8.28 7.55 1csyA14 THR 35 HA 0.01 0.08 0.26 -0.75 4.39 3.99 1csyA14 THR 35 HB 0.04 -0.01 -0.19 -0.04 4.32 4.12 1csyA14 THR 35 HG23 0.02 0.00 0.03 -0.04 1.22 1.23 1csyA14 ASN 36 H 0.02 -0.19 -1.56 -0.55 8.53 6.26 1csyA14 ASN 36 HA 0.08 0.15 0.49 -0.75 4.76 4.72 1csyA14 ASN 36 HB2 -0.01 0.06 0.05 -0.04 2.88 2.94 1csyA14 ASN 36 HB3 0.04 0.10 0.00 -0.04 2.79 2.89 1csyA14 ASN 36 HD21 0.10 -0.01 -0.05 -0.04 7.03 7.02 1csyA14 ASN 36 HD22 0.27 -0.08 -0.06 -0.04 7.74 7.83 1csyA14 GLY 37 H 0.10 0.11 0.22 -0.55 8.43 8.32 1csyA14 GLY 37 HA2 0.09 0.27 0.26 -0.51 4.01 4.12 1csyA14 GLY 37 HA3 0.09 0.25 0.65 -0.51 4.01 4.50 1csyA14 LYS 38 H 0.12 -0.07 0.16 -0.55 8.42 8.08 1csyA14 LYS 38 HA 0.22 0.27 0.97 -0.75 4.32 5.03 1csyA14 LYS 38 HB2 0.08 -0.03 0.06 -0.04 1.87 1.94 1csyA14 LYS 38 HB3 0.08 -0.10 0.09 -0.04 1.79 1.81 1csyA14 LYS 38 HG2 0.03 -0.05 -0.10 -0.04 1.46 1.30 1csyA14 LYS 38 HG3 0.07 0.16 -0.20 -0.04 1.46 1.45 1csyA14 LYS 38 HD2 0.05 0.07 -0.07 -0.04 1.69 1.70 1csyA14 LYS 38 HD3 0.04 -0.22 0.09 -0.04 1.68 1.55 1csyA14 LYS 38 HE2 -0.00 -0.10 0.07 -0.04 2.99 2.92 1csyA14 LYS 38 HE3 -0.01 0.54 0.08 -0.04 2.99 3.56 1csyA14 PHE 39 H 0.13 0.80 0.45 -0.55 8.34 9.17 1csyA14 PHE 39 HA 0.02 0.06 0.86 -0.75 4.62 4.80 1csyA14 PHE 39 HB2 -0.01 -0.07 0.00 -0.04 3.15 3.03 1csyA14 PHE 39 HB3 0.03 0.08 -0.47 -0.04 3.06 2.66 1csyA14 PHE 39 HD2 -0.02 -0.02 -0.11 -0.04 7.28 7.09 1csyA14 PHE 39 HE2 -0.24 -0.01 -0.19 -0.04 7.38 6.90 1csyA14 PHE 39 HZ -1.89 0.00 -0.13 -0.04 7.32 5.25 1csyA14 LEU 40 H 0.10 0.73 0.39 -0.55 8.37 9.04 1csyA14 LEU 40 HA -0.32 0.06 0.87 -0.75 4.35 4.21 1csyA14 LEU 40 HB2 -0.01 0.01 0.17 -0.04 1.64 1.77 1csyA14 LEU 40 HB3 -0.07 -0.12 -0.01 -0.04 1.64 1.40 1csyA14 LEU 40 HG -0.03 0.33 0.29 -0.04 1.64 2.18 1csyA14 LEU 40 HD13 0.02 -0.02 -0.27 -0.04 0.93 0.62 1csyA14 LEU 40 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1csyA14 ILE 41 H -0.15 0.67 0.42 -0.55 8.25 8.65 1csyA14 ILE 41 HA -0.06 0.07 1.03 -0.75 4.18 4.46 1csyA14 ILE 41 HB -0.23 -0.02 0.06 -0.04 1.89 1.66 1csyA14 ILE 41 HG12 -0.57 -0.06 -0.10 -0.04 1.49 0.72 1csyA14 ILE 41 HG13 -0.26 0.07 -0.00 -0.04 1.21 0.97 1csyA14 ILE 41 HG23 -0.67 0.04 -0.00 -0.04 0.93 0.25 1csyA14 ILE 41 HD13 -0.22 -0.02 -0.09 -0.04 0.88 0.50 1csyA14 ARG 42 H -0.05 0.34 0.26 -0.55 8.46 8.46 1csyA14 ARG 42 HA 0.15 0.22 0.88 -0.75 4.34 4.83 1csyA14 ARG 42 HB2 0.08 -0.02 -0.12 -0.04 1.90 1.80 1csyA14 ARG 42 HB3 0.07 0.09 0.11 -0.04 1.80 2.03 1csyA14 ARG 42 HG2 0.07 -0.13 -0.22 -0.04 1.67 1.36 1csyA14 ARG 42 HG3 0.09 0.14 0.05 -0.04 1.67 1.91 1csyA14 ARG 42 HD2 0.07 0.13 -0.09 -0.04 3.22 3.29 1csyA14 ARG 42 HD3 0.08 -0.20 -0.32 -0.04 3.22 2.74 1csyA14 ALA 43 H 0.11 0.28 -0.04 -0.55 8.40 8.21 1csyA14 ALA 43 HA -0.22 0.01 0.59 -0.75 4.34 3.96 1csyA14 ALA 43 HB3 -0.89 0.02 -0.11 -0.04 1.41 0.38 1csyA14 ARG 44 H 0.17 0.10 0.06 -0.55 8.46 8.24 1csyA14 ARG 44 HA 0.04 0.33 0.91 -0.75 4.34 4.86 1csyA14 ARG 44 HB2 0.07 0.03 -0.01 -0.04 1.90 1.96 1csyA14 ARG 44 HB3 0.11 -0.13 -0.02 -0.04 1.80 1.71 1csyA14 ARG 44 HG2 0.05 -0.08 -0.05 -0.04 1.67 1.55 1csyA14 ARG 44 HG3 0.05 0.08 -0.06 -0.04 1.67 1.70 1csyA14 ARG 44 HD2 0.02 0.21 0.05 -0.04 3.22 3.46 1csyA14 ARG 44 HD3 0.03 0.01 -0.00 -0.04 3.22 3.22 1csyA14 ASP 45 H 0.36 -0.06 -0.04 -0.55 8.40 8.11 1csyA14 ASP 45 HA 0.23 -0.05 0.29 -0.75 4.63 4.34 1csyA14 ASP 45 HB2 0.48 -0.09 -0.18 -0.04 2.71 2.88 1csyA14 ASP 45 HB3 0.18 0.33 -0.08 -0.04 2.70 3.08 1csyA14 ASN 46 H 0.07 0.16 -0.17 -0.55 8.53 8.04 1csyA14 ASN 46 HA 0.04 0.13 0.39 -0.75 4.76 4.57 1csyA14 ASN 46 HB2 0.03 0.01 0.06 -0.04 2.88 2.94 1csyA14 ASN 46 HB3 0.05 0.32 0.05 -0.04 2.79 3.17 1csyA14 ASN 46 HD21 0.04 0.12 -0.09 -0.04 7.03 7.06 1csyA14 ASN 46 HD22 0.05 -0.00 -0.09 -0.04 7.74 7.65 1csyA14 ASN 47 H 0.03 0.03 0.09 -0.55 8.53 8.14 1csyA14 ASN 47 HA 0.01 0.27 0.95 -0.75 4.76 5.24 1csyA14 ASN 47 HB2 0.01 0.04 0.05 -0.04 2.88 2.94 1csyA14 ASN 47 HB3 0.02 -0.08 0.14 -0.04 2.79 2.83 1csyA14 ASN 47 HD21 0.01 -0.06 -0.11 -0.04 7.03 6.83 1csyA14 ASN 47 HD22 0.01 0.01 -0.09 -0.04 7.74 7.62 1csyA14 GLY 48 H 0.03 -0.07 0.09 -0.55 8.43 7.93 1csyA14 GLY 48 HA2 0.00 0.22 0.62 -0.51 4.01 4.34 1csyA14 GLY 48 HA3 0.02 -0.01 0.41 -0.51 4.01 3.93 1csyA14 SER 49 H 0.03 0.16 0.13 -0.55 8.46 8.24 1csyA14 SER 49 HA -0.15 0.14 0.81 -0.75 4.49 4.53 1csyA14 SER 49 HB2 -0.17 -0.01 0.32 -0.04 3.95 4.04 1csyA14 SER 49 HB3 -0.10 0.07 -0.06 -0.04 3.93 3.80 1csyA14 TYR 50 H -0.16 0.38 0.38 -0.55 8.29 8.35 1csyA14 TYR 50 HA 0.03 0.12 0.96 -0.75 4.56 4.92 1csyA14 TYR 50 HB2 -0.03 0.10 0.16 -0.04 3.06 3.25 1csyA14 TYR 50 HB3 -0.04 0.18 0.29 -0.04 2.98 3.37 1csyA14 TYR 50 HD2 0.00 -0.00 -0.26 -0.04 7.15 6.85 1csyA14 TYR 50 HE2 0.05 -0.05 -0.07 -0.04 6.85 6.74 1csyA14 ALA 51 H 0.12 0.42 0.26 -0.55 8.40 8.65 1csyA14 ALA 51 HA 0.09 0.09 0.62 -0.75 4.34 4.38 1csyA14 ALA 51 HB3 0.11 0.01 -0.20 -0.04 1.41 1.30 1csyA14 LEU 52 H 0.08 0.45 0.24 -0.55 8.37 8.60 1csyA14 LEU 52 HA 0.00 0.03 0.78 -0.75 4.35 4.41 1csyA14 LEU 52 HB2 -0.06 -0.00 0.04 -0.04 1.64 1.58 1csyA14 LEU 52 HB3 0.07 0.03 0.15 -0.04 1.64 1.86 1csyA14 LEU 52 HG 0.28 -0.13 -0.33 -0.04 1.64 1.42 1csyA14 LEU 52 HD13 0.14 -0.02 -0.27 -0.04 0.93 0.75 1csyA14 LEU 52 HD23 0.08 0.02 -0.08 -0.04 0.89 0.87 1csyA14 CYS 53 H 0.01 0.56 0.37 -0.55 8.50 8.90 1csyA14 CYS 53 HA -0.34 0.22 1.14 -0.75 4.58 4.85 1csyA14 CYS 53 HB2 -0.16 -0.06 0.17 -0.04 2.97 2.89 1csyA14 CYS 53 HB3 -0.97 0.07 0.12 -0.04 2.97 2.15 1csyA14 LEU 54 H -0.15 0.30 0.21 -0.55 8.37 8.18 1csyA14 LEU 54 HA 0.06 0.14 1.02 -0.75 4.35 4.82 1csyA14 LEU 54 HB2 0.22 0.36 0.33 -0.04 1.64 2.51 1csyA14 LEU 54 HB3 0.19 -0.13 -0.31 -0.04 1.64 1.35 1csyA14 LEU 54 HG 0.13 0.15 -0.08 -0.04 1.64 1.80 1csyA14 LEU 54 HD13 0.24 -0.03 -0.12 -0.04 0.93 0.99 1csyA14 LEU 54 HD23 0.05 -0.05 -0.30 -0.04 0.89 0.55 1csyA14 LEU 55 H 0.09 0.58 0.30 -0.55 8.37 8.80 1csyA14 LEU 55 HA 0.05 0.20 1.14 -0.75 4.35 4.98 1csyA14 LEU 55 HB2 0.03 0.06 -0.17 -0.04 1.64 1.53 1csyA14 LEU 55 HB3 0.05 -0.09 0.02 -0.04 1.64 1.59 1csyA14 LEU 55 HG 0.05 -0.28 -0.14 -0.04 1.64 1.23 1csyA14 LEU 55 HD13 0.03 0.01 -0.28 -0.04 0.93 0.65 1csyA14 LEU 55 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.66 1csyA14 HIS 56 H 0.14 0.32 0.16 -0.55 8.41 8.49 1csyA14 HIS 56 HA 0.04 0.18 0.68 -0.75 4.63 4.78 1csyA14 HIS 56 HB2 0.03 0.07 0.14 -0.04 3.26 3.46 1csyA14 HIS 56 HB3 0.02 -0.17 0.30 -0.04 3.20 3.31 1csyA14 HIS 56 HD2 0.02 0.00 0.01 -0.04 6.97 6.96 1csyA14 HIS 56 HE1 0.02 0.05 -0.07 -0.04 7.75 7.70 1csyA14 GLU 57 H -0.12 0.03 0.19 -0.55 8.60 8.15 1csyA14 GLU 57 HA -0.14 0.43 0.91 -0.75 4.29 4.73 1csyA14 GLU 57 HB2 -0.34 -0.03 0.01 -0.04 2.09 1.68 1csyA14 GLU 57 HB3 -0.21 0.08 0.16 -0.04 1.99 1.98 1csyA14 GLU 57 HG2 -1.09 -0.08 -0.73 -0.04 2.34 0.39 1csyA14 GLU 57 HG3 -1.30 -0.02 -0.09 -0.04 2.34 0.89 1csyA14 GLY 58 H -0.01 -0.34 0.14 -0.55 8.43 7.67 1csyA14 GLY 58 HA2 -0.00 0.10 0.24 -0.51 4.01 3.83 1csyA14 GLY 58 HA3 -0.02 0.27 0.77 -0.51 4.01 4.52 1csyA14 LYS 59 H 0.04 -0.22 0.10 -0.55 8.42 7.78 1csyA14 LYS 59 HA 0.03 0.19 0.78 -0.75 4.32 4.57 1csyA14 LYS 59 HB2 0.10 -0.09 0.18 -0.04 1.87 2.02 1csyA14 LYS 59 HB3 0.05 0.11 0.09 -0.04 1.79 2.00 1csyA14 LYS 59 HG2 0.05 0.07 -0.06 -0.04 1.46 1.47 1csyA14 LYS 59 HG3 0.03 0.34 -0.64 -0.04 1.46 1.15 1csyA14 LYS 59 HD2 0.00 0.08 -0.29 -0.04 1.69 1.44 1csyA14 LYS 59 HD3 0.11 -0.27 0.01 -0.04 1.68 1.48 1csyA14 LYS 59 HE2 0.20 0.01 -0.03 -0.04 2.99 3.12 1csyA14 LYS 59 HE3 0.13 0.03 -0.02 -0.04 2.99 3.08 1csyA14 VAL 60 H 0.04 0.19 0.08 -0.55 8.24 8.00 1csyA14 VAL 60 HA 0.03 0.06 0.61 -0.75 4.13 4.07 1csyA14 VAL 60 HB 0.06 0.03 0.10 -0.04 2.12 2.27 1csyA14 VAL 60 HG13 0.18 -0.01 -0.13 -0.04 0.97 0.97 1csyA14 VAL 60 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 1csyA14 LEU 61 H -0.07 0.83 0.53 -0.55 8.37 9.11 1csyA14 LEU 61 HA -0.00 0.22 1.04 -0.75 4.35 4.85 1csyA14 LEU 61 HB2 -0.21 -0.07 0.03 -0.04 1.64 1.34 1csyA14 LEU 61 HB3 -0.44 -0.03 0.07 -0.04 1.64 1.19 1csyA14 LEU 61 HG -0.00 0.05 -0.01 -0.04 1.64 1.63 1csyA14 LEU 61 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1csyA14 LEU 61 HD23 -0.02 0.03 -0.28 -0.04 0.89 0.57 1csyA14 HIS 62 H -0.19 0.20 0.11 -0.55 8.41 7.98 1csyA14 HIS 62 HA -0.10 0.38 0.98 -0.75 4.63 5.14 1csyA14 HIS 62 HB2 -0.07 -0.04 0.05 -0.04 3.26 3.16 1csyA14 HIS 62 HB3 -0.03 0.01 -0.06 -0.04 3.20 3.07 1csyA14 HIS 62 HD2 -0.06 -0.09 -0.70 -0.04 6.97 6.07 1csyA14 HIS 62 HE1 0.00 0.08 0.02 -0.04 7.75 7.81 1csyA14 TYR 63 H 0.02 0.82 0.31 -0.55 8.29 8.89 1csyA14 TYR 63 HA 0.05 0.14 1.05 -0.75 4.56 5.05 1csyA14 TYR 63 HB2 0.01 -0.08 0.18 -0.04 3.06 3.14 1csyA14 TYR 63 HB3 0.02 0.07 0.09 -0.04 2.98 3.12 1csyA14 TYR 63 HD2 0.03 -0.00 -0.02 -0.04 7.15 7.11 1csyA14 TYR 63 HE2 0.02 0.02 -0.06 -0.04 6.85 6.78 1csyA14 ARG 64 H 0.15 0.11 0.23 -0.55 8.46 8.40 1csyA14 ARG 64 HA 0.09 0.20 0.73 -0.75 4.34 4.60 1csyA14 ARG 64 HB2 0.06 0.03 0.14 -0.04 1.90 2.08 1csyA14 ARG 64 HB3 0.06 -0.04 0.15 -0.04 1.80 1.93 1csyA14 ARG 64 HG2 0.02 -0.02 -0.06 -0.04 1.67 1.57 1csyA14 ARG 64 HG3 0.03 0.08 0.16 -0.04 1.67 1.91 1csyA14 ARG 64 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1csyA14 ARG 64 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 1csyA14 ILE 65 H 0.04 0.41 0.24 -0.55 8.25 8.39 1csyA14 ILE 65 HA 0.01 0.14 0.75 -0.75 4.18 4.33 1csyA14 ILE 65 HB 0.05 -0.11 -0.34 -0.04 1.89 1.45 1csyA14 ILE 65 HG12 -0.08 -0.13 -0.13 -0.04 1.49 1.12 1csyA14 ILE 65 HG13 -0.01 0.10 0.35 -0.04 1.21 1.61 1csyA14 ILE 65 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.70 1csyA14 ILE 65 HD13 0.01 -0.04 -0.29 -0.04 0.88 0.52 1csyA14 ASP 66 H -0.03 0.42 0.24 -0.55 8.40 8.49 1csyA14 ASP 66 HA -0.18 0.06 0.77 -0.75 4.63 4.53 1csyA14 ASP 66 HB2 -0.09 -0.03 -0.13 -0.04 2.71 2.43 1csyA14 ASP 66 HB3 -0.06 0.15 -0.00 -0.04 2.70 2.75 1csyA14 LYS 67 H -0.11 0.12 0.17 -0.55 8.42 8.04 1csyA14 LYS 67 HA -0.04 0.31 0.51 -0.75 4.32 4.34 1csyA14 LYS 67 HB2 -0.07 0.04 0.13 -0.04 1.87 1.92 1csyA14 LYS 67 HB3 -0.04 -0.13 0.01 -0.04 1.79 1.59 1csyA14 LYS 67 HG2 -0.02 0.22 -0.56 -0.04 1.46 1.06 1csyA14 LYS 67 HG3 -0.03 0.10 -0.16 -0.04 1.46 1.33 1csyA14 LYS 67 HD2 -0.02 -0.24 0.15 -0.04 1.69 1.54 1csyA14 LYS 67 HD3 -0.00 0.08 -0.08 -0.04 1.68 1.64 1csyA14 LYS 67 HE2 -0.02 -0.14 0.07 -0.04 2.99 2.87 1csyA14 LYS 67 HE3 -0.01 0.15 -0.04 -0.04 2.99 3.04 1csyA14 ASP 68 H -0.03 0.14 0.15 -0.55 8.40 8.11 1csyA14 ASP 68 HA -0.02 0.26 0.83 -0.75 4.63 4.94 1csyA14 ASP 68 HB2 -0.03 0.01 0.06 -0.04 2.71 2.71 1csyA14 ASP 68 HB3 -0.02 0.05 0.17 -0.04 2.70 2.85 1csyA14 LYS 69 H -0.02 0.13 -0.17 -0.55 8.42 7.80 1csyA14 LYS 69 HA -0.01 0.01 0.29 -0.75 4.32 3.84 1csyA14 LYS 69 HB2 -0.01 0.04 0.17 -0.04 1.87 2.03 1csyA14 LYS 69 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.74 1csyA14 LYS 69 HG2 -0.01 0.28 -0.07 -0.04 1.46 1.61 1csyA14 LYS 69 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1csyA14 LYS 69 HD2 -0.02 -0.14 -0.47 -0.04 1.69 1.01 1csyA14 LYS 69 HD3 -0.02 0.14 -0.43 -0.04 1.68 1.33 1csyA14 LYS 69 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.86 1csyA14 LYS 69 HE3 -0.01 0.03 -0.08 -0.04 2.99 2.89 1csyA14 THR 70 H -0.01 -0.30 -0.45 -0.55 8.28 6.97 1csyA14 THR 70 HA -0.01 0.30 0.95 -0.75 4.39 4.88 1csyA14 THR 70 HB -0.02 -0.17 0.01 -0.04 4.32 4.10 1csyA14 THR 70 HG23 -0.01 -0.02 -0.17 -0.04 1.22 0.98 1csyA14 GLY 71 H -0.01 -0.18 0.10 -0.55 8.43 7.79 1csyA14 GLY 71 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1csyA14 GLY 71 HA3 0.01 0.35 1.00 -0.51 4.01 4.85 1csyA14 LYS 72 H -0.00 -0.04 0.04 -0.55 8.42 7.86 1csyA14 LYS 72 HA 0.03 0.30 1.10 -0.75 4.32 5.00 1csyA14 LYS 72 HB2 -0.01 -0.05 -0.07 -0.04 1.87 1.70 1csyA14 LYS 72 HB3 0.03 0.21 0.05 -0.04 1.79 2.04 1csyA14 LYS 72 HG2 0.02 0.11 -0.22 -0.04 1.46 1.34 1csyA14 LYS 72 HG3 0.01 -0.06 -0.39 -0.04 1.46 0.98 1csyA14 LYS 72 HD2 -0.01 0.01 -0.16 -0.04 1.69 1.49 1csyA14 LYS 72 HD3 0.02 -0.08 -0.15 -0.04 1.68 1.42 1csyA14 LYS 72 HE2 0.01 0.01 -0.08 -0.04 2.99 2.90 1csyA14 LYS 72 HE3 0.00 0.05 -0.10 -0.04 2.99 2.90 1csyA14 LEU 73 H 0.06 0.26 0.12 -0.55 8.37 8.27 1csyA14 LEU 73 HA -0.01 -0.03 0.20 -0.75 4.35 3.75 1csyA14 LEU 73 HB2 0.09 -0.11 -0.27 -0.04 1.64 1.31 1csyA14 LEU 73 HB3 0.04 0.03 -0.18 -0.04 1.64 1.50 1csyA14 LEU 73 HG 0.07 0.12 -0.03 -0.04 1.64 1.76 1csyA14 LEU 73 HD13 0.28 -0.05 -0.07 -0.04 0.93 1.05 1csyA14 LEU 73 HD23 -0.13 0.01 -0.10 -0.04 0.89 0.63 1csyA14 SER 74 H -0.01 0.45 0.07 -0.55 8.46 8.43 1csyA14 SER 74 HA 0.01 -0.12 0.58 -0.75 4.49 4.20 1csyA14 SER 74 HB2 -0.03 0.07 -0.04 -0.04 3.95 3.91 1csyA14 SER 74 HB3 -0.05 0.22 0.30 -0.04 3.93 4.36 1csyA14 ILE 75 H -0.03 0.91 0.27 -0.55 8.25 8.85 1csyA14 ILE 75 HA 0.00 0.17 0.95 -0.75 4.18 4.54 1csyA14 ILE 75 HB 0.00 -0.11 0.11 -0.04 1.89 1.85 1csyA14 ILE 75 HG12 -0.02 0.16 -0.54 -0.04 1.49 1.05 1csyA14 ILE 75 HG13 0.03 -0.10 -0.29 -0.04 1.21 0.81 1csyA14 ILE 75 HG23 0.00 0.06 0.10 -0.04 0.93 1.06 1csyA14 ILE 75 HD13 -0.20 0.04 -0.06 -0.04 0.88 0.61 1csyA14 PRO 76 HA -0.00 0.12 0.37 -0.51 4.44 4.42 1csyA14 PRO 76 HB2 0.03 0.04 0.07 -0.04 2.28 2.38 1csyA14 PRO 76 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1csyA14 PRO 76 HG2 0.06 0.00 0.11 -0.04 2.03 2.17 1csyA14 PRO 76 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 1csyA14 PRO 76 HD2 0.03 0.23 0.19 -0.04 3.68 4.09 1csyA14 PRO 76 HD3 0.01 0.10 0.04 -0.04 3.65 3.76 1csyA14 GLU 77 H 0.02 0.02 -0.02 -0.55 8.60 8.07 1csyA14 GLU 77 HA -0.00 0.29 0.89 -0.75 4.29 4.72 1csyA14 GLU 77 HB2 0.02 -0.06 0.01 -0.04 2.09 2.02 1csyA14 GLU 77 HB3 -0.00 0.08 0.09 -0.04 1.99 2.12 1csyA14 GLU 77 HG2 0.01 0.09 -0.10 -0.04 2.34 2.30 1csyA14 GLU 77 HG3 0.03 -0.12 -0.11 -0.04 2.34 2.11 1csyA14 GLY 78 H -0.00 -0.19 -0.32 -0.55 8.43 7.37 1csyA14 GLY 78 HA2 0.04 0.13 0.31 -0.51 4.01 3.98 1csyA14 GLY 78 HA3 0.05 -0.14 0.29 -0.51 4.01 3.70 1csyA14 LYS 79 H 0.05 -0.03 -0.03 -0.55 8.42 7.86 1csyA14 LYS 79 HA -0.09 0.33 0.71 -0.75 4.32 4.51 1csyA14 LYS 79 HB2 0.13 0.08 -0.23 -0.04 1.87 1.81 1csyA14 LYS 79 HB3 -0.45 -0.07 0.01 -0.04 1.79 1.24 1csyA14 LYS 79 HG2 -0.64 0.03 0.08 -0.04 1.46 0.88 1csyA14 LYS 79 HG3 -0.26 0.11 0.11 -0.04 1.46 1.38 1csyA14 LYS 79 HD2 -0.07 0.19 0.02 -0.04 1.69 1.78 1csyA14 LYS 79 HD3 -0.09 -0.06 -0.03 -0.04 1.68 1.45 1csyA14 LYS 79 HE2 -0.07 -0.01 0.01 -0.04 2.99 2.87 1csyA14 LYS 79 HE3 -0.22 -0.03 0.01 -0.04 2.99 2.71 1csyA14 LYS 80 H -0.69 0.23 0.07 -0.55 8.42 7.48 1csyA14 LYS 80 HA -0.18 0.04 0.86 -0.75 4.32 4.29 1csyA14 LYS 80 HB2 -0.25 -0.02 0.04 -0.04 1.87 1.61 1csyA14 LYS 80 HB3 -0.16 0.04 -0.04 -0.04 1.79 1.60 1csyA14 LYS 80 HG2 -0.09 0.01 0.05 -0.04 1.46 1.38 1csyA14 LYS 80 HG3 -0.13 0.03 -0.61 -0.04 1.46 0.71 1csyA14 LYS 80 HD2 -0.10 -0.02 -0.08 -0.04 1.69 1.45 1csyA14 LYS 80 HD3 -0.08 -0.02 -0.06 -0.04 1.68 1.48 1csyA14 LYS 80 HE2 -0.05 -0.00 -0.06 -0.04 2.99 2.84 1csyA14 LYS 80 HE3 -0.06 0.06 -0.08 -0.04 2.99 2.87 1csyA14 PHE 81 H 0.01 0.69 0.23 -0.55 8.34 8.72 1csyA14 PHE 81 HA -0.05 0.24 0.95 -0.75 4.62 5.01 1csyA14 PHE 81 HB2 -0.09 0.01 -0.20 -0.04 3.15 2.84 1csyA14 PHE 81 HB3 -0.04 -0.23 0.04 -0.04 3.06 2.79 1csyA14 PHE 81 HD2 -0.13 -0.03 -0.23 -0.04 7.28 6.84 1csyA14 PHE 81 HE2 -0.36 0.03 -0.12 -0.04 7.38 6.89 1csyA14 PHE 81 HZ 0.05 0.07 -0.12 -0.04 7.32 7.27 1csyA14 ASP 82 H 0.23 0.08 0.18 -0.55 8.40 8.34 1csyA14 ASP 82 HA 0.08 0.20 0.66 -0.75 4.63 4.81 1csyA14 ASP 82 HB2 0.08 0.09 0.11 -0.04 2.71 2.95 1csyA14 ASP 82 HB3 0.12 -0.13 0.19 -0.04 2.70 2.84 1csyA14 THR 83 H 0.15 0.04 0.22 -0.55 8.28 8.15 1csyA14 THR 83 HA 0.14 0.34 0.76 -0.75 4.39 4.88 1csyA14 THR 83 HB 0.27 0.02 0.17 -0.04 4.32 4.74 1csyA14 THR 83 HG23 0.13 0.06 -0.18 -0.04 1.22 1.19 1csyA14 LEU 84 H 0.10 0.34 0.12 -0.55 8.37 8.38 1csyA14 LEU 84 HA -0.20 0.10 0.32 -0.75 4.35 3.81 1csyA14 LEU 84 HB2 -0.17 0.03 0.08 -0.04 1.64 1.55 1csyA14 LEU 84 HB3 -0.65 0.09 -0.04 -0.04 1.64 0.99 1csyA14 LEU 84 HG 0.01 -0.00 -0.03 -0.04 1.64 1.57 1csyA14 LEU 84 HD13 -0.69 0.05 -0.14 -0.04 0.93 0.11 1csyA14 LEU 84 HD23 -0.28 0.00 -0.07 -0.04 0.89 0.50 1csyA14 TRP 85 H 0.22 -0.09 -1.04 -0.55 7.97 6.52 1csyA14 TRP 85 HA -0.11 0.26 0.62 -0.75 4.62 4.64 1csyA14 TRP 85 HB2 0.01 -0.10 0.04 -0.04 3.23 3.14 1csyA14 TRP 85 HB3 0.01 0.10 -0.10 -0.04 3.23 3.21 1csyA14 TRP 85 HD1 0.08 0.04 0.02 -0.04 7.22 7.33 1csyA14 TRP 85 HE1 0.22 0.06 -0.04 -0.04 10.20 10.41 1csyA14 TRP 85 HE3 0.09 -0.08 -0.02 -0.04 7.59 7.53 1csyA14 TRP 85 HZ2 0.17 -0.16 -0.42 -0.04 7.44 7.00 1csyA14 TRP 85 HZ3 0.15 0.11 -0.13 -0.04 7.13 7.22 1csyA14 TRP 85 HH2 0.10 -0.02 -0.12 -0.04 7.19 7.10 1csyA14 GLN 86 H 0.08 0.27 -0.02 -0.55 8.47 8.25 1csyA14 GLN 86 HA 0.02 0.25 0.74 -0.75 4.36 4.61 1csyA14 GLN 86 HB2 0.18 -0.14 0.24 -0.04 2.15 2.39 1csyA14 GLN 86 HB3 0.28 0.14 0.09 -0.04 2.02 2.49 1csyA14 GLN 86 HG2 0.17 -0.12 0.06 -0.04 2.40 2.47 1csyA14 GLN 86 HG3 0.16 0.05 0.10 -0.04 2.39 2.66 1csyA14 GLN 86 HE21 0.09 -0.02 -0.02 -0.04 6.97 6.98 1csyA14 GLN 86 HE22 0.10 0.09 -0.04 -0.04 7.69 7.81 1csyA14 LEU 87 H -0.37 0.47 0.07 -0.55 8.37 8.00 1csyA14 LEU 87 HA -3.33 0.14 0.33 -0.75 4.35 0.74 1csyA14 LEU 87 HB2 -0.37 -0.02 -0.12 -0.04 1.64 1.08 1csyA14 LEU 87 HB3 -0.46 -0.03 -0.08 -0.04 1.64 1.02 1csyA14 LEU 87 HG -0.81 0.01 -0.10 -0.04 1.64 0.69 1csyA14 LEU 87 HD13 -0.12 -0.00 -0.24 -0.04 0.93 0.52 1csyA14 LEU 87 HD23 -0.73 0.03 -0.34 -0.04 0.89 -0.20 1csyA14 VAL 88 H -0.48 0.01 -0.80 -0.55 8.24 6.42 1csyA14 VAL 88 HA -0.55 0.13 0.42 -0.75 4.13 3.38 1csyA14 VAL 88 HB -0.49 0.03 0.16 -0.04 2.12 1.77 1csyA14 VAL 88 HG13 -0.79 0.01 -0.25 -0.04 0.97 -0.10 1csyA14 VAL 88 HG23 -0.57 -0.07 -0.01 -0.04 0.95 0.26 1csyA14 GLU 89 H -0.30 0.31 -0.29 -0.55 8.60 7.78 1csyA14 GLU 89 HA -0.27 0.11 0.37 -0.75 4.29 3.75 1csyA14 GLU 89 HB2 -0.02 0.00 0.04 -0.04 2.09 2.07 1csyA14 GLU 89 HB3 0.06 0.04 0.18 -0.04 1.99 2.23 1csyA14 GLU 89 HG2 0.09 -0.04 0.14 -0.04 2.34 2.48 1csyA14 GLU 89 HG3 -0.17 -0.21 0.34 -0.04 2.34 2.26 1csyA14 HIS 90 H -0.38 0.54 -0.22 -0.55 8.41 7.81 1csyA14 HIS 90 HA -0.98 0.06 0.35 -0.75 4.63 3.31 1csyA14 HIS 90 HB2 -0.07 0.12 0.12 -0.04 3.26 3.39 1csyA14 HIS 90 HB3 -0.13 -0.04 0.01 -0.04 3.20 2.99 1csyA14 HIS 90 HD2 0.31 -0.03 -0.00 -0.04 6.97 7.20 1csyA14 HIS 90 HE1 0.13 0.00 -0.07 -0.04 7.75 7.77 1csyA14 TYR 91 H -0.12 0.27 -0.37 -0.55 8.29 7.52 1csyA14 TYR 91 HA -0.13 0.11 0.38 -0.75 4.56 4.16 1csyA14 TYR 91 HB2 -0.46 0.21 0.18 -0.04 3.06 2.94 1csyA14 TYR 91 HB3 -0.41 -0.07 0.02 -0.04 2.98 2.47 1csyA14 TYR 91 HD2 -0.12 -0.13 -0.06 -0.04 7.15 6.80 1csyA14 TYR 91 HE2 0.10 -0.10 -0.09 -0.04 6.85 6.72 1csyA14 SER 92 H -0.43 0.17 -0.88 -0.55 8.46 6.77 1csyA14 SER 92 HA -0.28 -0.08 0.30 -0.75 4.49 3.68 1csyA14 SER 92 HB2 -0.33 -0.04 0.25 -0.04 3.95 3.79 1csyA14 SER 92 HB3 -0.03 0.02 -0.00 -0.04 3.93 3.88 1csyA14 TYR 93 H -0.30 0.39 -0.88 -0.55 8.29 6.95 1csyA14 TYR 93 HA -0.06 0.07 0.70 -0.75 4.56 4.51 1csyA14 TYR 93 HB2 -0.24 -0.00 0.22 -0.04 3.06 2.99 1csyA14 TYR 93 HB3 -0.14 -0.12 0.01 -0.04 2.98 2.69 1csyA14 TYR 93 HD2 -0.30 -0.03 -0.19 -0.04 7.15 6.59 1csyA14 TYR 93 HE2 -0.02 -0.08 -0.07 -0.04 6.85 6.64 1csyA14 LYS 94 H -0.04 0.34 0.16 -0.55 8.42 8.33 1csyA14 LYS 94 HA -0.07 0.20 0.83 -0.75 4.32 4.52 1csyA14 LYS 94 HB2 -0.10 -0.29 0.13 -0.04 1.87 1.57 1csyA14 LYS 94 HB3 -0.03 0.10 -0.04 -0.04 1.79 1.79 1csyA14 LYS 94 HG2 -0.02 0.13 -0.04 -0.04 1.46 1.50 1csyA14 LYS 94 HG3 -0.11 -0.04 -0.39 -0.04 1.46 0.88 1csyA14 LYS 94 HD2 0.25 -0.00 -0.10 -0.04 1.69 1.81 1csyA14 LYS 94 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.58 1csyA14 LYS 94 HE2 0.01 0.03 -0.08 -0.04 2.99 2.92 1csyA14 LYS 94 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 1csyA14 ALA 95 H -0.16 0.14 0.11 -0.55 8.40 7.95 1csyA14 ALA 95 HA -0.35 0.26 0.53 -0.75 4.34 4.03 1csyA14 ALA 95 HB3 -0.16 -0.00 -0.29 -0.04 1.41 0.92 1csyA14 ASP 96 H -0.24 0.10 -0.02 -0.55 8.40 7.70 1csyA14 ASP 96 HA -0.15 0.05 0.26 -0.75 4.63 4.04 1csyA14 ASP 96 HB2 -1.40 0.12 -0.74 -0.04 2.71 0.65 1csyA14 ASP 96 HB3 -0.27 0.01 -0.04 -0.04 2.70 2.36 1csyA14 GLY 97 H -0.29 -0.27 -1.29 -0.55 8.43 6.03 1csyA14 GLY 97 HA2 -0.10 0.05 0.24 -0.51 4.01 3.69 1csyA14 GLY 97 HA3 -0.11 0.20 0.42 -0.51 4.01 4.02 1csyA14 LEU 98 H -0.28 0.10 -0.20 -0.55 8.37 7.45 1csyA14 LEU 98 HA -0.48 0.06 0.27 -0.75 4.35 3.44 1csyA14 LEU 98 HB2 -0.11 0.01 -0.14 -0.04 1.64 1.35 1csyA14 LEU 98 HB3 0.04 -0.12 0.13 -0.04 1.64 1.64 1csyA14 LEU 98 HG -0.23 0.25 0.13 -0.04 1.64 1.76 1csyA14 LEU 98 HD13 -0.07 0.08 -0.00 -0.04 0.93 0.90 1csyA14 LEU 98 HD23 -0.25 -0.02 -0.04 -0.04 0.89 0.54 1csyA14 LEU 99 H 0.09 0.07 0.09 -0.55 8.37 8.07 1csyA14 LEU 99 HA -0.03 0.25 0.80 -0.75 4.35 4.62 1csyA14 LEU 99 HB2 0.01 -0.01 0.05 -0.04 1.64 1.66 1csyA14 LEU 99 HB3 0.00 -0.04 0.12 -0.04 1.64 1.67 1csyA14 LEU 99 HG -0.20 0.04 0.03 -0.04 1.64 1.47 1csyA14 LEU 99 HD13 -0.70 -0.02 0.00 -0.04 0.93 0.17 1csyA14 LEU 99 HD23 -0.18 0.01 -0.31 -0.04 0.89 0.36 1csyA14 ARG 100 H 0.02 0.08 0.11 -0.55 8.46 8.12 1csyA14 ARG 100 HA -0.03 0.12 0.67 -0.75 4.34 4.35 1csyA14 ARG 100 HB2 0.05 -0.08 -0.23 -0.04 1.90 1.59 1csyA14 ARG 100 HB3 0.06 0.13 -0.08 -0.04 1.80 1.86 1csyA14 ARG 100 HG2 0.02 0.03 -0.01 -0.04 1.67 1.67 1csyA14 ARG 100 HG3 0.02 0.00 0.08 -0.04 1.67 1.73 1csyA14 ARG 100 HD2 0.10 -0.06 -0.06 -0.04 3.22 3.17 1csyA14 ARG 100 HD3 0.08 0.13 -0.09 -0.04 3.22 3.30 1csyA14 VAL 101 H -0.04 0.09 0.04 -0.55 8.24 7.78 1csyA14 VAL 101 HA -0.13 -0.02 -0.09 -0.75 4.13 3.13 1csyA14 VAL 101 HB -0.02 0.11 -0.13 -0.04 2.12 2.05 1csyA14 VAL 101 HG13 -0.06 0.21 -0.23 -0.04 0.97 0.85 1csyA14 VAL 101 HG23 -0.04 -0.08 0.11 -0.04 0.95 0.89 1csyA14 LEU 102 H -0.15 0.35 -0.04 -0.55 8.37 7.99 1csyA14 LEU 102 HA -0.04 0.12 0.77 -0.75 4.35 4.44 1csyA14 LEU 102 HB2 -0.42 0.12 -0.08 -0.04 1.64 1.22 1csyA14 LEU 102 HB3 -0.66 -0.08 -0.08 -0.04 1.64 0.78 1csyA14 LEU 102 HG -0.86 -0.06 -0.17 -0.04 1.64 0.51 1csyA14 LEU 102 HD13 -0.24 0.13 -0.21 -0.04 0.93 0.57 1csyA14 LEU 102 HD23 -1.60 -0.04 -0.22 -0.04 0.89 -1.01 1csyA14 THR 103 H 0.28 0.34 0.33 -0.55 8.28 8.68 1csyA14 THR 103 HA 0.16 0.21 0.87 -0.75 4.39 4.87 1csyA14 THR 103 HB 0.12 -0.04 -0.06 -0.04 4.32 4.29 1csyA14 THR 103 HG23 0.11 -0.02 -0.26 -0.04 1.22 1.01 1csyA14 VAL 104 H 0.37 0.47 0.40 -0.55 8.24 8.93 1csyA14 VAL 104 HA 0.24 0.25 0.95 -0.75 4.13 4.81 1csyA14 VAL 104 HB 0.13 -0.18 -0.03 -0.04 2.12 2.00 1csyA14 VAL 104 HG13 0.03 0.08 0.00 -0.04 0.97 1.04 1csyA14 VAL 104 HG23 0.09 0.05 -0.38 -0.04 0.95 0.67 1csyA14 PRO 105 HA -0.09 0.17 0.79 -0.51 4.44 4.80 1csyA14 PRO 105 HB2 -0.25 0.12 -0.19 -0.04 2.28 1.92 1csyA14 PRO 105 HB3 -0.50 -0.11 0.11 -0.04 2.02 1.48 1csyA14 PRO 105 HG2 -0.30 0.08 0.08 -0.04 2.03 1.86 1csyA14 PRO 105 HG3 -0.86 0.01 0.08 -0.04 2.03 1.21 1csyA14 PRO 105 HD2 -0.02 0.13 0.28 -0.04 3.68 4.02 1csyA14 PRO 105 HD3 0.08 0.18 0.18 -0.04 3.65 4.06 1csyA14 CYS 106 H -0.13 0.31 0.45 -0.55 8.50 8.59 1csyA14 CYS 106 HA -0.03 0.11 0.60 -0.75 4.58 4.50 1csyA14 CYS 106 HB2 -0.06 0.04 -0.25 -0.04 2.97 2.66 1csyA14 CYS 106 HB3 -0.05 -0.10 0.01 -0.04 2.97 2.79 1csyA14 GLN 107 H -0.05 -0.06 0.17 -0.55 8.47 7.99 1csyA14 GLN 107 HA -0.14 -0.13 0.31 -0.75 4.36 3.64 1csyA14 GLN 107 HB2 -0.03 -0.17 0.18 -0.04 2.15 2.09 1csyA14 GLN 107 HB3 -0.14 0.50 0.03 -0.04 2.02 2.38 1csyA14 GLN 107 HG2 -0.23 -0.08 0.08 -0.04 2.40 2.13 1csyA14 GLN 107 HG3 -0.46 -0.09 0.01 -0.04 2.39 1.81 1csyA14 GLN 107 HE21 -0.26 -0.04 0.01 -0.04 6.97 6.64 1csyA14 GLN 107 HE22 -0.30 0.03 0.00 -0.04 7.69 7.38 1csyA14 LYS 108 H -0.25 -0.08 0.15 -0.55 8.42 7.68 1csyA14 LYS 108 HA -0.08 0.19 0.42 -0.75 4.32 4.10 1csyA14 LYS 108 HB2 -0.16 -0.03 0.08 -0.04 1.87 1.71 1csyA14 LYS 108 HB3 -0.07 -0.17 0.12 -0.04 1.79 1.64 1csyA14 LYS 108 HG2 -0.06 0.05 0.08 -0.04 1.46 1.49 1csyA14 LYS 108 HG3 -0.08 0.03 0.04 -0.04 1.46 1.40 1csyA14 LYS 108 HD2 -0.05 0.04 0.02 -0.04 1.69 1.66 1csyA14 LYS 108 HD3 -0.09 -0.05 0.03 -0.04 1.68 1.53 1csyA14 LYS 108 HE2 -0.05 -0.04 0.02 -0.04 2.99 2.89 1csyA14 LYS 108 HE3 -0.04 0.03 0.04 -0.04 2.99 2.99 1csyA14 ILE 109 H -0.04 0.02 0.15 -0.55 8.25 7.84 1csyA14 ILE 109 HA -0.00 0.29 0.85 -0.75 4.18 4.57 1csyA14 ILE 109 HB -0.03 0.07 0.00 -0.04 1.89 1.89 1csyA14 ILE 109 HG12 -0.01 -0.17 -0.54 -0.04 1.49 0.72 1csyA14 ILE 109 HG13 -0.02 0.11 -0.07 -0.04 1.21 1.19 1csyA14 ILE 109 HG23 -0.02 0.02 0.01 -0.04 0.93 0.89 1csyA14 ILE 109 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.72 1csyA14 GLY 110 H -0.01 0.07 0.09 -0.55 8.43 8.02 1csyA14 GLY 110 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 1csyA14 GLY 110 HA3 0.02 0.12 0.71 -0.51 4.01 4.35 1csyA14 THR 111 H 0.00 0.15 0.16 -0.55 8.28 8.04 1csyA14 THR 111 HA -0.00 0.25 0.94 -0.75 4.39 4.82 1csyA14 THR 111 HB -0.00 -0.02 0.03 -0.04 4.32 4.28 1csyA14 THR 111 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 1csyA14 GLN 112 H -0.01 0.03 0.01 -0.55 8.47 7.96 1csyA14 GLN 112 HA -0.01 0.29 0.70 -0.75 4.36 4.59 1csyA14 GLN 112 HB2 -0.01 -0.02 -0.00 -0.04 2.15 2.07 1csyA14 GLN 112 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 1csyA14 GLN 112 HG2 -0.01 0.21 -0.21 -0.04 2.40 2.35 1csyA14 GLN 112 HG3 -0.01 -0.03 -0.15 -0.04 2.39 2.16 1csyA14 GLN 112 HE21 -0.00 0.06 -0.01 -0.04 6.97 6.97 1csyA14 GLN 112 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63