============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 8 0.900 -22.092 2.778 1.795 -99.200 -91.000 TYR 17 0.840 -13.961 -1.688 -0.488 -99.200 -91.000 HIS 28 0.900 -10.918 -2.534 0.573 -99.200 -91.000 HIS 32 0.900 -5.418 -0.978 2.286 -99.200 -91.000 PHE 38 1.000 15.424 -10.204 1.316 -99.200 -91.000 TYR 42 0.840 20.121 4.022 6.405 -99.200 -91.000 PHE 45 1.000 13.977 0.077 -2.619 -99.200 -91.000 HIS 56 0.900 17.420 1.584 -1.495 -99.200 -91.000 PHE 60 1.000 18.523 5.584 -4.710 -99.200 -91.000 HIS 61 0.900 18.943 5.527 2.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5wA18 GLY 1 HA2 -0.00 -0.02 0.15 -0.51 4.01 3.62 1x5wA18 GLY 1 HA3 -0.00 -0.09 0.20 -0.51 4.01 3.61 1x5wA18 SER 2 H -0.00 0.13 0.04 -0.55 8.46 8.08 1x5wA18 SER 2 HA -0.00 0.20 0.97 -0.75 4.49 4.90 1x5wA18 SER 2 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 1x5wA18 SER 2 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.04 1x5wA18 SER 3 H -0.00 0.33 0.13 -0.55 8.46 8.37 1x5wA18 SER 3 HA -0.00 0.14 0.72 -0.75 4.49 4.60 1x5wA18 SER 3 HB2 -0.00 -0.06 0.08 -0.04 3.95 3.93 1x5wA18 SER 3 HB3 -0.00 0.05 -0.25 -0.04 3.93 3.68 1x5wA18 GLY 4 H -0.00 0.20 0.18 -0.55 8.43 8.26 1x5wA18 GLY 4 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 1x5wA18 GLY 4 HA3 -0.01 0.22 0.74 -0.51 4.01 4.45 1x5wA18 SER 5 H -0.02 0.18 0.08 -0.55 8.46 8.15 1x5wA18 SER 5 HA -0.02 0.05 0.60 -0.75 4.49 4.36 1x5wA18 SER 5 HB2 -0.06 0.01 0.21 -0.04 3.95 4.07 1x5wA18 SER 5 HB3 -0.07 0.10 0.07 -0.04 3.93 3.99 1x5wA18 SER 6 H -0.00 0.33 0.16 -0.55 8.46 8.40 1x5wA18 SER 6 HA 0.02 0.10 0.47 -0.75 4.49 4.33 1x5wA18 SER 6 HB2 0.02 0.00 -0.00 -0.04 3.95 3.93 1x5wA18 SER 6 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 1x5wA18 GLY 7 H 0.02 -0.04 -0.01 -0.55 8.43 7.85 1x5wA18 GLY 7 HA2 0.12 0.11 0.42 -0.51 4.01 4.14 1x5wA18 GLY 7 HA3 0.05 -0.00 0.29 -0.51 4.01 3.84 1x5wA18 HIS 8 H 0.13 0.16 0.12 -0.55 8.41 8.28 1x5wA18 HIS 8 HA -0.02 0.21 0.80 -0.75 4.63 4.87 1x5wA18 HIS 8 HB2 -0.03 -0.03 0.00 -0.04 3.26 3.16 1x5wA18 HIS 8 HB3 -0.03 0.04 0.05 -0.04 3.20 3.22 1x5wA18 HIS 8 HD2 -0.07 -0.12 -0.30 -0.04 6.97 6.43 1x5wA18 HIS 8 HE1 -0.04 0.03 -0.04 -0.04 7.75 7.65 1x5wA18 PRO 9 HA 0.02 0.06 0.45 -0.51 4.44 4.46 1x5wA18 PRO 9 HB2 0.01 0.02 0.07 -0.04 2.28 2.35 1x5wA18 PRO 9 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.10 1x5wA18 PRO 9 HG2 0.03 0.20 0.30 -0.04 2.03 2.52 1x5wA18 PRO 9 HG3 -0.02 -0.03 0.17 -0.04 2.03 2.10 1x5wA18 PRO 9 HD2 0.02 0.16 0.21 -0.04 3.68 4.03 1x5wA18 PRO 9 HD3 -0.10 0.13 0.17 -0.04 3.65 3.82 1x5wA18 GLU 10 H 0.09 0.26 -0.07 -0.55 8.60 8.34 1x5wA18 GLU 10 HA 0.04 0.17 0.81 -0.75 4.29 4.56 1x5wA18 GLU 10 HB2 0.06 0.13 -0.13 -0.04 2.09 2.11 1x5wA18 GLU 10 HB3 0.06 -0.03 -0.05 -0.04 1.99 1.94 1x5wA18 GLU 10 HG2 0.03 0.03 -0.34 -0.04 2.34 2.03 1x5wA18 GLU 10 HG3 0.04 -0.19 -0.08 -0.04 2.34 2.07 1x5wA18 LYS 11 H 0.05 0.24 0.18 -0.55 8.42 8.33 1x5wA18 LYS 11 HA 0.02 0.10 0.84 -0.75 4.32 4.53 1x5wA18 LYS 11 HB2 0.03 -0.03 -0.11 -0.04 1.87 1.71 1x5wA18 LYS 11 HB3 0.02 0.13 -0.05 -0.04 1.79 1.85 1x5wA18 LYS 11 HG2 -0.03 0.00 -0.08 -0.04 1.46 1.31 1x5wA18 LYS 11 HG3 -0.00 0.15 -0.19 -0.04 1.46 1.37 1x5wA18 LYS 11 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 1x5wA18 LYS 11 HD3 0.02 -0.00 -0.15 -0.04 1.68 1.51 1x5wA18 LYS 11 HE2 0.01 0.05 -0.08 -0.04 2.99 2.93 1x5wA18 LYS 11 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1x5wA18 CYS 12 H 0.08 0.37 0.22 -0.55 8.50 8.62 1x5wA18 CYS 12 HA 0.13 0.07 0.82 -0.75 4.58 4.85 1x5wA18 CYS 12 HB2 0.27 0.14 0.16 -0.04 2.97 3.50 1x5wA18 CYS 12 HB3 0.21 0.05 0.25 -0.04 2.97 3.44 1x5wA18 SER 13 H 0.06 0.18 0.19 -0.55 8.46 8.34 1x5wA18 SER 13 HA 0.02 0.18 0.54 -0.75 4.49 4.48 1x5wA18 SER 13 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 1x5wA18 SER 13 HB3 -0.01 0.03 0.16 -0.04 3.93 4.07 1x5wA18 GLU 14 H 0.04 -0.12 -0.50 -0.55 8.60 7.47 1x5wA18 GLU 14 HA -0.14 0.25 0.93 -0.75 4.29 4.57 1x5wA18 GLU 14 HB2 -0.21 -0.10 0.07 -0.04 2.09 1.82 1x5wA18 GLU 14 HB3 -0.98 0.03 -0.05 -0.04 1.99 0.96 1x5wA18 GLU 14 HG2 -0.19 -0.07 -0.13 -0.04 2.34 1.90 1x5wA18 GLU 14 HG3 -0.65 0.06 0.00 -0.04 2.34 1.71 1x5wA18 CYS 15 H 0.15 -0.05 0.06 -0.55 8.50 8.10 1x5wA18 CYS 15 HA 0.07 0.28 0.80 -0.75 4.58 4.98 1x5wA18 CYS 15 HB2 0.15 -0.06 0.13 -0.04 2.97 3.15 1x5wA18 CYS 15 HB3 0.25 0.10 -0.13 -0.04 2.97 3.15 1x5wA18 SER 16 H 0.08 0.18 0.08 -0.55 8.46 8.26 1x5wA18 SER 16 HA 0.02 0.20 0.54 -0.75 4.49 4.49 1x5wA18 SER 16 HB2 0.02 -0.00 0.14 -0.04 3.95 4.06 1x5wA18 SER 16 HB3 -0.02 0.03 0.19 -0.04 3.93 4.09 1x5wA18 TYR 17 H 0.16 0.18 -0.94 -0.55 8.29 7.14 1x5wA18 TYR 17 HA -0.16 0.17 0.75 -0.75 4.56 4.57 1x5wA18 TYR 17 HB2 -0.20 0.01 -0.04 -0.04 3.06 2.78 1x5wA18 TYR 17 HB3 -0.29 -0.07 0.06 -0.04 2.98 2.64 1x5wA18 TYR 17 HD2 -0.31 -0.03 -0.28 -0.04 7.15 6.49 1x5wA18 TYR 17 HE2 -0.11 -0.04 -0.18 -0.04 6.85 6.48 1x5wA18 SER 18 H -0.52 0.27 0.20 -0.55 8.46 7.87 1x5wA18 SER 18 HA -0.06 0.06 0.91 -0.75 4.49 4.64 1x5wA18 SER 18 HB2 -0.15 0.30 0.18 -0.04 3.95 4.23 1x5wA18 SER 18 HB3 -0.16 -0.07 -0.03 -0.04 3.93 3.63 1x5wA18 CYS 19 H 0.01 0.27 -0.00 -0.55 8.50 8.23 1x5wA18 CYS 19 HA -0.03 0.23 0.79 -0.75 4.58 4.82 1x5wA18 CYS 19 HB2 0.05 -0.10 0.06 -0.04 2.97 2.94 1x5wA18 CYS 19 HB3 0.08 0.06 -0.29 -0.04 2.97 2.78 1x5wA18 SER 20 H 0.04 0.11 0.12 -0.55 8.46 8.18 1x5wA18 SER 20 HA 0.03 0.18 0.69 -0.75 4.49 4.64 1x5wA18 SER 20 HB2 0.01 -0.09 0.18 -0.04 3.95 4.01 1x5wA18 SER 20 HB3 -0.01 0.05 0.05 -0.04 3.93 3.99 1x5wA18 SER 21 H 0.03 0.07 0.09 -0.55 8.46 8.11 1x5wA18 SER 21 HA 0.02 0.20 0.74 -0.75 4.49 4.70 1x5wA18 SER 21 HB2 0.03 0.00 0.16 -0.04 3.95 4.11 1x5wA18 SER 21 HB3 0.03 -0.08 0.01 -0.04 3.93 3.85 1x5wA18 LYS 22 H 0.03 0.29 0.13 -0.55 8.42 8.32 1x5wA18 LYS 22 HA 0.05 0.09 0.25 -0.75 4.32 3.96 1x5wA18 LYS 22 HB2 0.03 0.09 0.15 -0.04 1.87 2.09 1x5wA18 LYS 22 HB3 0.03 -0.02 0.06 -0.04 1.79 1.82 1x5wA18 LYS 22 HG2 0.03 -0.01 -0.08 -0.04 1.46 1.37 1x5wA18 LYS 22 HG3 0.04 0.02 0.03 -0.04 1.46 1.51 1x5wA18 LYS 22 HD2 0.02 0.04 0.01 -0.04 1.69 1.73 1x5wA18 LYS 22 HD3 0.02 0.04 0.03 -0.04 1.68 1.73 1x5wA18 LYS 22 HE2 0.02 0.04 0.01 -0.04 2.99 3.01 1x5wA18 LYS 22 HE3 0.02 -0.06 -0.00 -0.04 2.99 2.91 1x5wA18 ALA 23 H 0.03 0.11 -0.19 -0.55 8.40 7.80 1x5wA18 ALA 23 HA 0.03 0.08 0.31 -0.75 4.34 4.00 1x5wA18 ALA 23 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1x5wA18 ALA 24 H 0.05 0.20 -0.39 -0.55 8.40 7.71 1x5wA18 ALA 24 HA 0.06 0.04 0.39 -0.75 4.34 4.08 1x5wA18 ALA 24 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 1x5wA18 LEU 25 H 0.10 0.34 -0.12 -0.55 8.37 8.15 1x5wA18 LEU 25 HA 0.21 -0.02 0.25 -0.75 4.35 4.04 1x5wA18 LEU 25 HB2 0.14 -0.08 -0.07 -0.04 1.64 1.59 1x5wA18 LEU 25 HB3 0.09 0.19 0.12 -0.04 1.64 2.00 1x5wA18 LEU 25 HG 0.10 0.02 -0.37 -0.04 1.64 1.34 1x5wA18 LEU 25 HD13 0.21 -0.04 -0.10 -0.04 0.93 0.97 1x5wA18 LEU 25 HD23 0.08 0.07 -0.05 -0.04 0.89 0.95 1x5wA18 ARG 26 H 0.06 0.43 -0.41 -0.55 8.46 7.99 1x5wA18 ARG 26 HA 0.03 0.02 0.38 -0.75 4.34 4.01 1x5wA18 ARG 26 HB2 0.02 -0.05 0.05 -0.04 1.90 1.87 1x5wA18 ARG 26 HB3 0.03 0.26 0.17 -0.04 1.80 2.22 1x5wA18 ARG 26 HG2 0.01 0.01 -0.14 -0.04 1.67 1.51 1x5wA18 ARG 26 HG3 -0.00 -0.02 -0.25 -0.04 1.67 1.36 1x5wA18 ARG 26 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1x5wA18 ARG 26 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1x5wA18 ILE 27 H 0.03 0.38 -0.05 -0.55 8.25 8.06 1x5wA18 ILE 27 HA -0.02 0.03 0.37 -0.75 4.18 3.81 1x5wA18 ILE 27 HB 0.03 0.11 0.14 -0.04 1.89 2.13 1x5wA18 ILE 27 HG12 0.01 -0.03 0.02 -0.04 1.49 1.45 1x5wA18 ILE 27 HG13 0.00 -0.02 0.04 -0.04 1.21 1.19 1x5wA18 ILE 27 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.81 1x5wA18 ILE 27 HD13 0.02 -0.03 0.06 -0.04 0.88 0.90 1x5wA18 HIS 28 H 0.04 0.42 -0.35 -0.55 8.41 7.97 1x5wA18 HIS 28 HA -0.24 0.02 0.38 -0.75 4.63 4.04 1x5wA18 HIS 28 HB2 -0.72 -0.05 0.00 -0.04 3.26 2.46 1x5wA18 HIS 28 HB3 -0.33 0.15 0.11 -0.04 3.20 3.09 1x5wA18 HIS 28 HD2 -0.17 0.05 -0.07 -0.04 6.97 6.73 1x5wA18 HIS 28 HE1 -0.20 -0.00 -0.08 -0.04 7.75 7.42 1x5wA18 GLU 29 H -0.09 0.51 -0.13 -0.55 8.60 8.35 1x5wA18 GLU 29 HA -0.21 -0.09 0.32 -0.75 4.29 3.56 1x5wA18 GLU 29 HB2 -0.05 0.19 0.10 -0.04 2.09 2.29 1x5wA18 GLU 29 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 1x5wA18 GLU 29 HG2 0.05 -0.11 0.10 -0.04 2.34 2.33 1x5wA18 GLU 29 HG3 0.02 0.11 0.21 -0.04 2.34 2.64 1x5wA18 ARG 30 H -0.15 0.29 -0.71 -0.55 8.46 7.34 1x5wA18 ARG 30 HA -0.09 0.00 0.23 -0.75 4.34 3.72 1x5wA18 ARG 30 HB2 -0.11 0.30 0.13 -0.04 1.90 2.17 1x5wA18 ARG 30 HB3 -0.09 -0.06 -0.07 -0.04 1.80 1.53 1x5wA18 ARG 30 HG2 -0.05 -0.05 0.01 -0.04 1.67 1.54 1x5wA18 ARG 30 HG3 -0.06 -0.01 0.04 -0.04 1.67 1.60 1x5wA18 ARG 30 HD2 -0.04 0.13 0.11 -0.04 3.22 3.37 1x5wA18 ARG 30 HD3 -0.04 -0.05 0.01 -0.04 3.22 3.09 1x5wA18 ILE 31 H -0.36 0.69 -0.20 -0.55 8.25 7.83 1x5wA18 ILE 31 HA -0.22 -0.05 0.32 -0.75 4.18 3.47 1x5wA18 ILE 31 HB -0.41 0.01 0.12 -0.04 1.89 1.57 1x5wA18 ILE 31 HG12 -0.40 -0.02 -0.12 -0.04 1.49 0.92 1x5wA18 ILE 31 HG13 -0.20 -0.01 0.10 -0.04 1.21 1.05 1x5wA18 ILE 31 HG23 -1.29 0.04 -0.13 -0.04 0.93 -0.49 1x5wA18 ILE 31 HD13 -0.09 -0.02 -0.01 -0.04 0.88 0.72 1x5wA18 HIS 32 H -0.34 0.65 -0.49 -0.55 8.41 7.68 1x5wA18 HIS 32 HA -0.07 0.05 0.77 -0.75 4.63 4.62 1x5wA18 HIS 32 HB2 -0.09 0.05 0.22 -0.04 3.26 3.40 1x5wA18 HIS 32 HB3 -0.06 -0.06 0.07 -0.04 3.20 3.11 1x5wA18 HIS 32 HD2 -0.21 0.04 0.07 -0.04 6.97 6.82 1x5wA18 HIS 32 HE1 0.00 -0.02 -0.15 -0.04 7.75 7.54 1x5wA18 CYS 33 H -0.04 0.36 0.08 -0.55 8.50 8.35 1x5wA18 CYS 33 HA -0.02 0.03 0.71 -0.75 4.58 4.55 1x5wA18 CYS 33 HB2 -0.05 0.08 -0.03 -0.04 2.97 2.93 1x5wA18 CYS 33 HB3 -0.04 -0.00 -0.02 -0.04 2.97 2.87 1x5wA18 THR 34 H -0.03 0.13 0.12 -0.55 8.28 7.95 1x5wA18 THR 34 HA -0.04 0.14 0.78 -0.75 4.39 4.51 1x5wA18 THR 34 HB -0.03 0.01 0.01 -0.04 4.32 4.26 1x5wA18 THR 34 HG23 -0.05 0.02 -0.12 -0.04 1.22 1.03 1x5wA18 ASP 35 H -0.05 -0.01 0.16 -0.55 8.40 7.95 1x5wA18 ASP 35 HA -0.04 0.25 0.88 -0.75 4.63 4.96 1x5wA18 ASP 35 HB2 -0.04 -0.06 0.07 -0.04 2.71 2.64 1x5wA18 ASP 35 HB3 -0.03 -0.01 0.01 -0.04 2.70 2.63 1x5wA18 ARG 36 H -0.06 -0.07 0.10 -0.55 8.46 7.88 1x5wA18 ARG 36 HA -0.04 0.06 0.40 -0.75 4.34 4.00 1x5wA18 ARG 36 HB2 -0.10 -0.03 0.01 -0.04 1.90 1.73 1x5wA18 ARG 36 HB3 -0.07 0.27 -0.31 -0.04 1.80 1.65 1x5wA18 ARG 36 HG2 -0.14 0.13 -0.42 -0.04 1.67 1.20 1x5wA18 ARG 36 HG3 -0.04 -0.07 -0.28 -0.04 1.67 1.23 1x5wA18 ARG 36 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.14 1x5wA18 ARG 36 HD3 -0.05 -0.10 0.01 -0.04 3.22 3.04 1x5wA18 PRO 37 HA -0.19 0.08 0.37 -0.51 4.44 4.19 1x5wA18 PRO 37 HB2 -0.63 -0.02 0.03 -0.04 2.28 1.62 1x5wA18 PRO 37 HB3 -0.23 0.03 0.13 -0.04 2.02 1.91 1x5wA18 PRO 37 HG2 -0.27 0.07 0.14 -0.04 2.03 1.92 1x5wA18 PRO 37 HG3 -0.13 -0.00 0.15 -0.04 2.03 2.00 1x5wA18 PRO 37 HD2 -0.00 0.00 0.36 -0.04 3.68 4.00 1x5wA18 PRO 37 HD3 -0.07 0.31 0.36 -0.04 3.65 4.21 1x5wA18 PHE 38 H -0.01 0.17 -0.23 -0.55 8.34 7.71 1x5wA18 PHE 38 HA -0.03 0.16 0.90 -0.75 4.62 4.90 1x5wA18 PHE 38 HB2 -0.04 0.23 -0.01 -0.04 3.15 3.28 1x5wA18 PHE 38 HB3 -0.02 -0.04 -0.00 -0.04 3.06 2.96 1x5wA18 PHE 38 HD2 -0.01 0.14 -0.05 -0.04 7.28 7.32 1x5wA18 PHE 38 HE2 -0.00 0.01 0.02 -0.04 7.38 7.37 1x5wA18 PHE 38 HZ -0.00 -0.02 0.01 -0.04 7.32 7.27 1x5wA18 LYS 39 H 0.13 0.20 0.19 -0.55 8.42 8.39 1x5wA18 LYS 39 HA -0.06 0.10 0.99 -0.75 4.32 4.60 1x5wA18 LYS 39 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.79 1x5wA18 LYS 39 HB3 -0.00 0.07 0.13 -0.04 1.79 1.95 1x5wA18 LYS 39 HG2 -0.03 -0.01 -0.11 -0.04 1.46 1.26 1x5wA18 LYS 39 HG3 -0.06 0.07 -0.18 -0.04 1.46 1.24 1x5wA18 LYS 39 HD2 -0.05 -0.06 -1.01 -0.04 1.69 0.54 1x5wA18 LYS 39 HD3 -0.02 -0.03 -0.22 -0.04 1.68 1.37 1x5wA18 LYS 39 HE2 -0.07 0.04 -0.15 -0.04 2.99 2.77 1x5wA18 LYS 39 HE3 -0.04 -0.06 -0.12 -0.04 2.99 2.73 1x5wA18 CYS 40 H 0.04 0.64 0.38 -0.55 8.50 9.02 1x5wA18 CYS 40 HA 0.13 0.11 0.87 -0.75 4.58 4.93 1x5wA18 CYS 40 HB2 0.24 -0.00 0.04 -0.04 2.97 3.21 1x5wA18 CYS 40 HB3 0.21 0.12 0.27 -0.04 2.97 3.54 1x5wA18 ASN 41 H 0.17 0.16 0.17 -0.55 8.53 8.49 1x5wA18 ASN 41 HA 0.07 0.24 0.73 -0.75 4.76 5.04 1x5wA18 ASN 41 HB2 0.21 -0.01 0.11 -0.04 2.88 3.15 1x5wA18 ASN 41 HB3 0.07 0.03 0.20 -0.04 2.79 3.04 1x5wA18 ASN 41 HD21 0.09 -0.01 0.03 -0.04 7.03 7.11 1x5wA18 ASN 41 HD22 0.07 0.01 0.00 -0.04 7.74 7.78 1x5wA18 TYR 42 H 0.19 -0.10 -0.34 -0.55 8.29 7.49 1x5wA18 TYR 42 HA -0.12 0.26 0.92 -0.75 4.56 4.86 1x5wA18 TYR 42 HB2 -0.75 -0.10 0.06 -0.04 3.06 2.23 1x5wA18 TYR 42 HB3 -0.94 0.04 -0.03 -0.04 2.98 2.01 1x5wA18 TYR 42 HD2 -0.21 -0.15 -0.32 -0.04 7.15 6.43 1x5wA18 TYR 42 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1x5wA18 CYS 43 H 0.20 -0.07 0.09 -0.55 8.50 8.17 1x5wA18 CYS 43 HA 0.11 0.27 0.76 -0.75 4.58 4.97 1x5wA18 CYS 43 HB2 0.14 -0.02 0.10 -0.04 2.97 3.15 1x5wA18 CYS 43 HB3 0.29 0.09 -0.17 -0.04 2.97 3.14 1x5wA18 SER 44 H 0.10 0.18 0.08 -0.55 8.46 8.27 1x5wA18 SER 44 HA 0.06 0.19 0.52 -0.75 4.49 4.50 1x5wA18 SER 44 HB2 0.05 -0.02 0.17 -0.04 3.95 4.11 1x5wA18 SER 44 HB3 0.04 0.02 0.24 -0.04 3.93 4.18 1x5wA18 PHE 45 H 0.19 0.45 -0.61 -0.55 8.34 7.82 1x5wA18 PHE 45 HA -0.03 0.20 0.87 -0.75 4.62 4.90 1x5wA18 PHE 45 HB2 0.01 0.02 -0.09 -0.04 3.15 3.05 1x5wA18 PHE 45 HB3 -0.08 -0.06 0.00 -0.04 3.06 2.88 1x5wA18 PHE 45 HD2 -0.35 -0.00 -0.14 -0.04 7.28 6.75 1x5wA18 PHE 45 HE2 -0.18 -0.02 -0.17 -0.04 7.38 6.97 1x5wA18 PHE 45 HZ -0.03 -0.05 -0.17 -0.04 7.32 7.03 1x5wA18 ASP 46 H -0.81 0.23 0.14 -0.55 8.40 7.42 1x5wA18 ASP 46 HA -0.39 0.08 0.86 -0.75 4.63 4.43 1x5wA18 ASP 46 HB2 -0.17 0.12 0.03 -0.04 2.71 2.65 1x5wA18 ASP 46 HB3 -0.15 0.04 -0.04 -0.04 2.70 2.51 1x5wA18 THR 47 H -0.28 0.29 0.02 -0.55 8.28 7.77 1x5wA18 THR 47 HA -0.22 0.18 0.98 -0.75 4.39 4.57 1x5wA18 THR 47 HB -0.06 0.03 -0.13 -0.04 4.32 4.11 1x5wA18 THR 47 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 1x5wA18 LYS 48 H -0.01 0.13 0.18 -0.55 8.42 8.16 1x5wA18 LYS 48 HA 0.06 0.10 0.57 -0.75 4.32 4.29 1x5wA18 LYS 48 HB2 0.00 0.03 0.12 -0.04 1.87 1.99 1x5wA18 LYS 48 HB3 0.03 -0.07 0.17 -0.04 1.79 1.88 1x5wA18 LYS 48 HG2 0.05 -0.03 -0.16 -0.04 1.46 1.28 1x5wA18 LYS 48 HG3 0.04 0.06 0.07 -0.04 1.46 1.58 1x5wA18 LYS 48 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1x5wA18 LYS 48 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1x5wA18 LYS 48 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.87 1x5wA18 LYS 48 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 1x5wA18 GLN 49 H 0.05 -0.00 0.04 -0.55 8.47 8.01 1x5wA18 GLN 49 HA 0.07 0.27 0.70 -0.75 4.36 4.64 1x5wA18 GLN 49 HB2 0.03 -0.03 0.15 -0.04 2.15 2.25 1x5wA18 GLN 49 HB3 -0.00 -0.16 0.06 -0.04 2.02 1.87 1x5wA18 GLN 49 HG2 0.03 0.01 0.02 -0.04 2.40 2.42 1x5wA18 GLN 49 HG3 0.02 0.03 0.05 -0.04 2.39 2.44 1x5wA18 GLN 49 HE21 0.05 -0.07 -0.17 -0.04 6.97 6.74 1x5wA18 GLN 49 HE22 0.06 0.07 -0.01 -0.04 7.69 7.76 1x5wA18 PRO 50 HA -0.73 0.14 0.39 -0.51 4.44 3.74 1x5wA18 PRO 50 HB2 -0.35 0.04 -0.00 -0.04 2.28 1.93 1x5wA18 PRO 50 HB3 -1.13 0.11 0.11 -0.04 2.02 1.07 1x5wA18 PRO 50 HG2 -0.12 -0.01 0.09 -0.04 2.03 1.95 1x5wA18 PRO 50 HG3 -0.11 0.12 0.10 -0.04 2.03 2.10 1x5wA18 PRO 50 HD2 -0.03 0.05 0.27 -0.04 3.68 3.92 1x5wA18 PRO 50 HD3 0.03 0.31 0.26 -0.04 3.65 4.21 1x5wA18 SER 51 H -0.09 0.14 -0.18 -0.55 8.46 7.79 1x5wA18 SER 51 HA -0.05 0.13 0.43 -0.75 4.49 4.26 1x5wA18 SER 51 HB2 -0.00 0.06 -0.06 -0.04 3.95 3.90 1x5wA18 SER 51 HB3 -0.02 0.08 0.07 -0.04 3.93 4.01 1x5wA18 ASN 52 H 0.01 0.09 -0.26 -0.55 8.53 7.82 1x5wA18 ASN 52 HA 0.08 0.08 0.30 -0.75 4.76 4.47 1x5wA18 ASN 52 HB2 0.08 -0.04 0.08 -0.04 2.88 2.96 1x5wA18 ASN 52 HB3 0.12 0.08 -0.00 -0.04 2.79 2.95 1x5wA18 ASN 52 HD21 0.19 -0.08 -0.00 -0.04 7.03 7.09 1x5wA18 ASN 52 HD22 0.32 0.06 -0.03 -0.04 7.74 8.04 1x5wA18 LEU 53 H 0.03 0.24 -0.43 -0.55 8.37 7.67 1x5wA18 LEU 53 HA 0.19 0.03 0.30 -0.75 4.35 4.12 1x5wA18 LEU 53 HB2 0.03 0.02 -0.01 -0.04 1.64 1.63 1x5wA18 LEU 53 HB3 -0.05 0.13 0.07 -0.04 1.64 1.75 1x5wA18 LEU 53 HG 0.08 -0.03 -0.16 -0.04 1.64 1.49 1x5wA18 LEU 53 HD13 0.11 -0.01 -0.25 -0.04 0.93 0.73 1x5wA18 LEU 53 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 1x5wA18 SER 54 H -0.01 0.42 -0.13 -0.55 8.46 8.20 1x5wA18 SER 54 HA 0.02 0.04 0.38 -0.75 4.49 4.18 1x5wA18 SER 54 HB2 -0.03 0.10 0.19 -0.04 3.95 4.16 1x5wA18 SER 54 HB3 -0.01 0.02 0.15 -0.04 3.93 4.05 1x5wA18 LYS 55 H 0.04 0.58 -0.08 -0.55 8.42 8.40 1x5wA18 LYS 55 HA 0.00 0.04 0.42 -0.75 4.32 4.03 1x5wA18 LYS 55 HB2 -0.00 -0.01 0.02 -0.04 1.87 1.84 1x5wA18 LYS 55 HB3 0.01 -0.01 0.07 -0.04 1.79 1.81 1x5wA18 LYS 55 HG2 0.06 0.18 0.15 -0.04 1.46 1.80 1x5wA18 LYS 55 HG3 0.08 0.05 -0.08 -0.04 1.46 1.46 1x5wA18 LYS 55 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 1x5wA18 LYS 55 HD3 0.04 -0.13 -0.17 -0.04 1.68 1.38 1x5wA18 LYS 55 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.91 1x5wA18 LYS 55 HE3 0.05 0.01 -0.05 -0.04 2.99 2.96 1x5wA18 HIS 56 H 0.17 0.45 -0.38 -0.55 8.41 8.10 1x5wA18 HIS 56 HA 0.10 -0.01 0.44 -0.75 4.63 4.41 1x5wA18 HIS 56 HB2 -0.10 -0.06 0.04 -0.04 3.26 3.11 1x5wA18 HIS 56 HB3 0.05 0.08 0.24 -0.04 3.20 3.53 1x5wA18 HIS 56 HD2 -1.28 0.01 -0.05 -0.04 6.97 5.60 1x5wA18 HIS 56 HE1 0.13 -0.07 -0.07 -0.04 7.75 7.69 1x5wA18 MET 57 H 0.18 0.73 -0.11 -0.55 8.47 8.72 1x5wA18 MET 57 HA 0.16 -0.07 0.41 -0.75 4.52 4.27 1x5wA18 MET 57 HB2 0.03 0.16 0.19 -0.04 2.15 2.50 1x5wA18 MET 57 HB3 -0.06 0.01 0.00 -0.04 2.03 1.95 1x5wA18 MET 57 HG2 0.19 0.22 0.04 -0.04 2.63 3.04 1x5wA18 MET 57 HG3 0.04 -0.03 0.00 -0.04 2.56 2.53 1x5wA18 MET 57 HE3 -0.32 0.01 0.01 -0.04 2.10 1.77 1x5wA18 LYS 58 H -0.00 0.40 -0.13 -0.55 8.42 8.13 1x5wA18 LYS 58 HA -0.05 0.12 0.26 -0.75 4.32 3.90 1x5wA18 LYS 58 HB2 -0.03 0.02 0.10 -0.04 1.87 1.92 1x5wA18 LYS 58 HB3 -0.05 -0.01 -0.04 -0.04 1.79 1.65 1x5wA18 LYS 58 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.38 1x5wA18 LYS 58 HG3 -0.02 -0.04 0.00 -0.04 1.46 1.37 1x5wA18 LYS 58 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 1x5wA18 LYS 58 HD3 -0.03 0.04 0.06 -0.04 1.68 1.71 1x5wA18 LYS 58 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.90 1x5wA18 LYS 58 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1x5wA18 LYS 59 H -0.09 0.49 -0.26 -0.55 8.42 8.01 1x5wA18 LYS 59 HA -0.22 -0.01 0.36 -0.75 4.32 3.69 1x5wA18 LYS 59 HB2 -0.19 0.06 0.12 -0.04 1.87 1.83 1x5wA18 LYS 59 HB3 -0.26 -0.06 0.22 -0.04 1.79 1.65 1x5wA18 LYS 59 HG2 -1.23 0.01 -0.24 -0.04 1.46 -0.04 1x5wA18 LYS 59 HG3 -0.43 -0.03 -0.01 -0.04 1.46 0.96 1x5wA18 LYS 59 HD2 -0.19 -0.02 -0.05 -0.04 1.69 1.39 1x5wA18 LYS 59 HD3 -0.44 -0.03 -0.03 -0.04 1.68 1.14 1x5wA18 LYS 59 HE2 -0.26 -0.00 -0.03 -0.04 2.99 2.66 1x5wA18 LYS 59 HE3 -0.15 -0.04 -0.03 -0.04 2.99 2.74 1x5wA18 PHE 60 H -0.17 0.48 -0.06 -0.55 8.34 8.03 1x5wA18 PHE 60 HA -0.25 0.11 0.67 -0.75 4.62 4.40 1x5wA18 PHE 60 HB2 -0.84 0.00 0.16 -0.04 3.15 2.44 1x5wA18 PHE 60 HB3 -0.53 -0.02 0.01 -0.04 3.06 2.48 1x5wA18 PHE 60 HD2 -0.50 0.16 0.09 -0.04 7.28 6.98 1x5wA18 PHE 60 HE2 -0.19 -0.02 -0.01 -0.04 7.38 7.12 1x5wA18 PHE 60 HZ -0.12 -0.02 -0.02 -0.04 7.32 7.11 1x5wA18 HIS 61 H -0.24 0.18 0.07 -0.55 8.41 7.87 1x5wA18 HIS 61 HA -0.02 0.05 0.48 -0.75 4.63 4.38 1x5wA18 HIS 61 HB2 -0.35 0.09 0.26 -0.04 3.26 3.22 1x5wA18 HIS 61 HB3 -0.44 -0.08 0.18 -0.04 3.20 2.81 1x5wA18 HIS 61 HD2 -0.07 -0.01 0.01 -0.04 6.97 6.86 1x5wA18 HIS 61 HE1 0.14 0.05 -0.15 -0.04 7.75 7.75 1x5wA18 GLY 62 H -0.06 0.42 -1.01 -0.55 8.43 7.23 1x5wA18 GLY 62 HA2 -0.03 -0.03 0.64 -0.51 4.01 4.07 1x5wA18 GLY 62 HA3 -0.05 0.25 0.35 -0.51 4.01 4.04 1x5wA18 ASP 63 H -0.02 0.21 0.03 -0.55 8.40 8.08 1x5wA18 ASP 63 HA 0.01 0.13 0.50 -0.75 4.63 4.51 1x5wA18 ASP 63 HB2 -0.01 -0.03 0.13 -0.04 2.71 2.76 1x5wA18 ASP 63 HB3 0.00 0.00 0.16 -0.04 2.70 2.83 1x5wA18 MET 64 H 0.04 0.38 -1.02 -0.55 8.47 7.33 1x5wA18 MET 64 HA 0.09 0.20 0.85 -0.75 4.52 4.90 1x5wA18 MET 64 HB2 0.15 0.09 -0.11 -0.04 2.15 2.24 1x5wA18 MET 64 HB3 0.30 -0.04 -0.09 -0.04 2.03 2.15 1x5wA18 MET 64 HG2 0.13 0.02 -0.33 -0.04 2.63 2.41 1x5wA18 MET 64 HG3 0.32 -0.06 -0.08 -0.04 2.56 2.70 1x5wA18 MET 64 HE3 0.22 -0.02 -0.03 -0.04 2.10 2.23 1x5wA18 SER 65 H 0.07 0.17 0.07 -0.55 8.46 8.23 1x5wA18 SER 65 HA 0.12 -0.09 0.39 -0.75 4.49 4.16 1x5wA18 SER 65 HB2 0.03 0.06 0.19 -0.04 3.95 4.19 1x5wA18 SER 65 HB3 0.05 -0.05 0.05 -0.04 3.93 3.93 1x5wA18 GLY 66 H 0.06 0.00 0.21 -0.55 8.43 8.16 1x5wA18 GLY 66 HA2 0.03 0.01 0.40 -0.51 4.01 3.93 1x5wA18 GLY 66 HA3 0.03 -0.01 0.40 -0.51 4.01 3.91 1x5wA18 PRO 67 HA 0.02 0.14 0.36 -0.51 4.44 4.45 1x5wA18 PRO 67 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 1x5wA18 PRO 67 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1x5wA18 PRO 67 HG2 0.01 -0.02 -0.04 -0.04 2.03 1.94 1x5wA18 PRO 67 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1x5wA18 PRO 67 HD2 0.02 0.10 0.19 -0.04 3.68 3.94 1x5wA18 PRO 67 HD3 0.02 0.11 0.17 -0.04 3.65 3.90 1x5wA18 SER 68 H 0.02 0.08 -0.85 -0.55 8.46 7.16 1x5wA18 SER 68 HA 0.01 0.01 0.21 -0.75 4.49 3.97 1x5wA18 SER 68 HB2 0.01 0.21 0.12 -0.04 3.95 4.25 1x5wA18 SER 68 HB3 0.01 -0.10 0.15 -0.04 3.93 3.95 1x5wA18 SER 69 H 0.01 0.09 -0.26 -0.55 8.46 7.75 1x5wA18 SER 69 HA 0.00 0.20 0.77 -0.75 4.49 4.71 1x5wA18 SER 69 HB2 0.00 -0.03 0.12 -0.04 3.95 4.01 1x5wA18 SER 69 HB3 0.01 0.11 -0.20 -0.04 3.93 3.81 1x5wA18 GLY 70 H 0.01 0.09 -0.24 -0.55 8.43 7.73 1x5wA18 GLY 70 HA2 0.00 0.06 0.13 -0.51 4.01 3.70 1x5wA18 GLY 70 HA3 0.00 0.20 0.42 -0.51 4.01 4.12