============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 2 0.900 9.188 -2.442 4.654 -99.200 -91.000 TYR 8 0.840 -4.921 -9.933 -1.698 -99.200 -91.000 HIS 19 0.900 -5.699 2.692 -1.646 -99.200 -91.000 HIS 22 0.900 -6.328 -2.556 -4.854 -99.200 -91.000 TYR 37 0.840 6.471 -6.381 -5.751 -99.200 -91.000 TRP 41 1.040 -3.937 -11.263 -12.594 -99.200 -91.000 TRP6 41 1.020 -3.856 -8.934 -12.260 -99.200 -91.000 HIS 46 0.900 -5.690 -15.432 -16.467 -99.200 -91.000 TYR 51 0.840 7.836 -6.972 -15.578 -99.200 -91.000 HIS 64 0.900 -6.835 -9.268 -4.485 -99.200 -91.000 HIS 77 0.900 -4.143 -3.904 -22.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a7yA15 MET 1 H -0.27 0.00 0.09 -0.55 8.47 7.74 2a7yA15 MET 1 HA -0.16 -0.09 0.18 -0.75 4.52 3.69 2a7yA15 MET 1 HB2 -0.03 -0.02 0.03 -0.04 2.15 2.10 2a7yA15 MET 1 HB3 -0.04 -0.07 0.06 -0.04 2.03 1.93 2a7yA15 MET 1 HG2 -0.02 -0.03 0.05 -0.04 2.63 2.58 2a7yA15 MET 1 HG3 0.00 0.08 -0.20 -0.04 2.56 2.39 2a7yA15 MET 1 HE3 0.05 -0.01 -0.15 -0.04 2.10 1.95 2a7yA15 HIS 2 H -0.02 0.15 0.09 -0.55 8.41 8.10 2a7yA15 HIS 2 HA 0.01 0.48 1.02 -0.75 4.63 5.39 2a7yA15 HIS 2 HB2 -0.02 -0.10 0.10 -0.04 3.26 3.21 2a7yA15 HIS 2 HB3 -0.02 0.00 -0.00 -0.04 3.20 3.14 2a7yA15 HIS 2 HD2 -0.01 -0.06 -0.05 -0.04 6.97 6.81 2a7yA15 HIS 2 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.66 2a7yA15 ALA 3 H 0.12 0.38 0.08 -0.55 8.40 8.43 2a7yA15 ALA 3 HA -0.05 0.11 0.73 -0.75 4.34 4.37 2a7yA15 ALA 3 HB3 -0.14 0.01 -0.13 -0.04 1.41 1.11 2a7yA15 LYS 4 H -0.08 0.20 0.07 -0.55 8.42 8.05 2a7yA15 LYS 4 HA -0.01 0.16 0.80 -0.75 4.32 4.52 2a7yA15 LYS 4 HB2 -0.05 0.01 -0.06 -0.04 1.87 1.72 2a7yA15 LYS 4 HB3 -0.05 -0.07 0.10 -0.04 1.79 1.74 2a7yA15 LYS 4 HG2 0.00 0.06 -0.04 -0.04 1.46 1.44 2a7yA15 LYS 4 HG3 0.01 -0.07 -0.56 -0.04 1.46 0.79 2a7yA15 LYS 4 HD2 -0.07 -0.04 -0.07 -0.04 1.69 1.46 2a7yA15 LYS 4 HD3 -0.05 -0.05 -0.01 -0.04 1.68 1.54 2a7yA15 LYS 4 HE2 -0.02 0.06 0.07 -0.04 2.99 3.06 2a7yA15 LYS 4 HE3 -0.03 0.10 0.04 -0.04 2.99 3.06 2a7yA15 VAL 5 H -0.05 0.09 0.08 -0.55 8.24 7.81 2a7yA15 VAL 5 HA -0.11 0.45 0.39 -0.75 4.13 4.10 2a7yA15 VAL 5 HB -0.05 -0.03 -0.04 -0.04 2.12 1.96 2a7yA15 VAL 5 HG13 -0.05 -0.00 0.00 -0.04 0.97 0.87 2a7yA15 VAL 5 HG23 -0.08 0.00 0.18 -0.04 0.95 1.01 2a7yA15 GLY 6 H -0.17 0.31 0.33 -0.55 8.43 8.35 2a7yA15 GLY 6 HA2 -0.20 -0.03 0.39 -0.51 4.01 3.65 2a7yA15 GLY 6 HA3 -0.14 0.10 0.64 -0.51 4.01 4.10 2a7yA15 ASP 7 H -0.30 0.21 0.06 -0.55 8.40 7.82 2a7yA15 ASP 7 HA -0.41 0.11 0.82 -0.75 4.63 4.39 2a7yA15 ASP 7 HB2 -0.17 0.27 -0.14 -0.04 2.71 2.62 2a7yA15 ASP 7 HB3 -0.17 0.00 0.16 -0.04 2.70 2.65 2a7yA15 TYR 8 H -0.13 0.39 0.37 -0.55 8.29 8.37 2a7yA15 TYR 8 HA -0.17 0.09 1.17 -0.75 4.56 4.90 2a7yA15 TYR 8 HB2 -0.08 -0.05 -0.18 -0.04 3.06 2.71 2a7yA15 TYR 8 HB3 0.02 0.01 0.08 -0.04 2.98 3.05 2a7yA15 TYR 8 HD2 -0.24 -0.01 -0.59 -0.04 7.15 6.27 2a7yA15 TYR 8 HE2 -0.31 -0.10 -0.21 -0.04 6.85 6.18 2a7yA15 LEU 9 H 0.08 0.37 0.40 -0.55 8.37 8.67 2a7yA15 LEU 9 HA -0.14 0.51 1.07 -0.75 4.35 5.03 2a7yA15 LEU 9 HB2 -0.28 0.00 -0.27 -0.04 1.64 1.05 2a7yA15 LEU 9 HB3 -0.13 -0.07 -0.11 -0.04 1.64 1.28 2a7yA15 LEU 9 HG -0.13 0.01 0.01 -0.04 1.64 1.49 2a7yA15 LEU 9 HD13 -0.37 -0.01 -0.18 -0.04 0.93 0.33 2a7yA15 LEU 9 HD23 -0.02 -0.00 -0.44 -0.04 0.89 0.39 2a7yA15 VAL 10 H -0.09 0.30 0.31 -0.55 8.24 8.21 2a7yA15 VAL 10 HA 0.09 0.71 1.00 -0.75 4.13 5.17 2a7yA15 VAL 10 HB -0.09 -0.23 0.03 -0.04 2.12 1.78 2a7yA15 VAL 10 HG13 0.23 0.05 -0.16 -0.04 0.97 1.05 2a7yA15 VAL 10 HG23 -0.67 0.01 -0.47 -0.04 0.95 -0.21 2a7yA15 VAL 11 H 0.15 0.77 0.43 -0.55 8.24 9.04 2a7yA15 VAL 11 HA 0.07 0.25 0.82 -0.75 4.13 4.51 2a7yA15 VAL 11 HB 0.10 -0.06 -0.08 -0.04 2.12 2.05 2a7yA15 VAL 11 HG13 0.11 0.04 -0.21 -0.04 0.97 0.88 2a7yA15 VAL 11 HG23 0.08 0.04 0.05 -0.04 0.95 1.08 2a7yA15 LYS 12 H 0.07 0.18 -0.00 -0.55 8.42 8.11 2a7yA15 LYS 12 HA 0.07 0.16 0.56 -0.75 4.32 4.36 2a7yA15 LYS 12 HB2 0.04 -0.15 -0.46 -0.04 1.87 1.26 2a7yA15 LYS 12 HB3 0.05 0.05 -0.17 -0.04 1.79 1.68 2a7yA15 LYS 12 HG2 0.05 -0.01 0.02 -0.04 1.46 1.48 2a7yA15 LYS 12 HG3 0.05 0.03 -0.12 -0.04 1.46 1.38 2a7yA15 LYS 12 HD2 0.03 -0.05 -0.14 -0.04 1.69 1.49 2a7yA15 LYS 12 HD3 0.04 0.11 -0.04 -0.04 1.68 1.75 2a7yA15 LYS 12 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2a7yA15 LYS 12 HE3 0.04 -0.07 -0.01 -0.04 2.99 2.91 2a7yA15 GLY 13 H 0.07 0.32 0.29 -0.55 8.43 8.56 2a7yA15 GLY 13 HA2 0.05 0.04 0.42 -0.51 4.01 4.01 2a7yA15 GLY 13 HA3 0.03 0.01 0.35 -0.51 4.01 3.89 2a7yA15 THR 14 H 0.03 0.05 0.11 -0.55 8.28 7.91 2a7yA15 THR 14 HA 0.02 0.21 0.60 -0.75 4.39 4.47 2a7yA15 THR 14 HB 0.01 0.04 -0.03 -0.04 4.32 4.30 2a7yA15 THR 14 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.16 2a7yA15 THR 15 H 0.03 0.11 0.21 -0.55 8.28 8.08 2a7yA15 THR 15 HA 0.03 0.16 0.42 -0.75 4.39 4.24 2a7yA15 THR 15 HB 0.02 0.02 0.04 -0.04 4.32 4.36 2a7yA15 THR 15 HG23 0.02 -0.03 0.14 -0.04 1.22 1.30 2a7yA15 THR 16 H 0.03 0.17 0.12 -0.55 8.28 8.05 2a7yA15 THR 16 HA 0.06 0.14 0.45 -0.75 4.39 4.28 2a7yA15 THR 16 HB 0.03 -0.03 0.00 -0.04 4.32 4.29 2a7yA15 THR 16 HG23 0.05 0.02 -0.01 -0.04 1.22 1.23 2a7yA15 GLU 17 H 0.03 -0.02 -0.29 -0.55 8.60 7.77 2a7yA15 GLU 17 HA 0.03 0.00 0.50 -0.75 4.29 4.07 2a7yA15 GLU 17 HB2 0.01 -0.01 0.06 -0.04 2.09 2.12 2a7yA15 GLU 17 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 2a7yA15 GLU 17 HG2 0.02 0.03 0.00 -0.04 2.34 2.35 2a7yA15 GLU 17 HG3 0.02 -0.10 0.03 -0.04 2.34 2.26 2a7yA15 ARG 18 H 0.00 0.07 0.15 -0.55 8.46 8.13 2a7yA15 ARG 18 HA -0.14 -0.07 0.41 -0.75 4.34 3.79 2a7yA15 ARG 18 HB2 -0.04 -0.05 -0.05 -0.04 1.90 1.72 2a7yA15 ARG 18 HB3 -0.02 0.23 0.34 -0.04 1.80 2.32 2a7yA15 ARG 18 HG2 -0.04 -0.02 -0.19 -0.04 1.67 1.38 2a7yA15 ARG 18 HG3 -0.10 -0.00 -0.06 -0.04 1.67 1.47 2a7yA15 ARG 18 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.14 2a7yA15 ARG 18 HD3 -0.04 -0.01 -0.05 -0.04 3.22 3.08 2a7yA15 HIS 19 H -0.41 0.04 0.12 -0.55 8.41 7.60 2a7yA15 HIS 19 HA 0.07 0.19 0.60 -0.75 4.63 4.74 2a7yA15 HIS 19 HB2 0.07 0.03 -0.06 -0.04 3.26 3.27 2a7yA15 HIS 19 HB3 0.04 0.07 0.03 -0.04 3.20 3.30 2a7yA15 HIS 19 HD2 0.26 0.01 -0.09 -0.04 6.97 7.10 2a7yA15 HIS 19 HE1 0.04 0.00 0.03 -0.04 7.75 7.77 2a7yA15 ASP 20 H 0.18 0.51 0.38 -0.55 8.40 8.92 2a7yA15 ASP 20 HA 0.08 0.12 0.85 -0.75 4.63 4.93 2a7yA15 ASP 20 HB2 0.03 0.04 -0.17 -0.04 2.71 2.56 2a7yA15 ASP 20 HB3 0.06 0.04 0.02 -0.04 2.70 2.77 2a7yA15 GLN 21 H -0.02 0.06 0.10 -0.55 8.47 8.07 2a7yA15 GLN 21 HA 0.10 0.16 0.43 -0.75 4.36 4.29 2a7yA15 GLN 21 HB2 0.16 0.17 0.00 -0.04 2.15 2.44 2a7yA15 GLN 21 HB3 0.21 -0.02 0.07 -0.04 2.02 2.23 2a7yA15 GLN 21 HG2 0.11 0.00 0.01 -0.04 2.40 2.48 2a7yA15 GLN 21 HG3 0.10 -0.03 0.10 -0.04 2.39 2.52 2a7yA15 GLN 21 HE21 0.01 -0.03 -0.41 -0.04 6.97 6.51 2a7yA15 GLN 21 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 2a7yA15 HIS 22 H 0.16 0.42 -0.07 -0.55 8.41 8.37 2a7yA15 HIS 22 HA 0.09 0.82 1.13 -0.75 4.63 5.91 2a7yA15 HIS 22 HB2 -0.06 0.04 -0.10 -0.04 3.26 3.10 2a7yA15 HIS 22 HB3 0.13 -0.08 -0.05 -0.04 3.20 3.16 2a7yA15 HIS 22 HD2 0.06 -0.21 -0.98 -0.04 6.97 5.79 2a7yA15 HIS 22 HE1 0.20 0.09 -0.65 -0.04 7.75 7.35 2a7yA15 ALA 23 H 0.16 0.38 0.32 -0.55 8.40 8.71 2a7yA15 ALA 23 HA 0.37 0.00 0.46 -0.75 4.34 4.42 2a7yA15 ALA 23 HB3 -0.59 0.04 -0.14 -0.04 1.41 0.68 2a7yA15 GLU 24 H -0.00 0.50 0.28 -0.55 8.60 8.83 2a7yA15 GLU 24 HA 0.20 0.21 0.85 -0.75 4.29 4.80 2a7yA15 GLU 24 HB2 0.28 -0.07 0.04 -0.04 2.09 2.30 2a7yA15 GLU 24 HB3 0.03 0.04 0.21 -0.04 1.99 2.23 2a7yA15 GLU 24 HG2 -0.12 -0.10 -0.52 -0.04 2.34 1.56 2a7yA15 GLU 24 HG3 -0.35 0.23 0.00 -0.04 2.34 2.19 2a7yA15 ILE 25 H -0.17 0.60 0.32 -0.55 8.25 8.45 2a7yA15 ILE 25 HA -0.12 0.15 0.84 -0.75 4.18 4.30 2a7yA15 ILE 25 HB -0.18 0.16 -0.07 -0.04 1.89 1.76 2a7yA15 ILE 25 HG12 -0.33 -0.01 -0.25 -0.04 1.49 0.87 2a7yA15 ILE 25 HG13 -0.21 -0.06 -0.23 -0.04 1.21 0.67 2a7yA15 ILE 25 HG23 -0.07 -0.01 -0.42 -0.04 0.93 0.39 2a7yA15 ILE 25 HD13 -0.47 0.02 -0.27 -0.04 0.88 0.12 2a7yA15 ILE 26 H -0.07 0.40 0.27 -0.55 8.25 8.30 2a7yA15 ILE 26 HA -0.08 0.08 0.97 -0.75 4.18 4.39 2a7yA15 ILE 26 HB -0.04 0.03 0.01 -0.04 1.89 1.85 2a7yA15 ILE 26 HG12 -0.04 -0.02 -0.00 -0.04 1.49 1.39 2a7yA15 ILE 26 HG13 -0.07 0.02 0.14 -0.04 1.21 1.27 2a7yA15 ILE 26 HG23 -0.06 -0.01 -0.02 -0.04 0.93 0.80 2a7yA15 ILE 26 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 2a7yA15 GLU 27 H -0.03 0.34 0.24 -0.55 8.60 8.61 2a7yA15 GLU 27 HA -0.01 0.19 0.94 -0.75 4.29 4.65 2a7yA15 GLU 27 HB2 -0.02 -0.04 0.19 -0.04 2.09 2.18 2a7yA15 GLU 27 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.96 2a7yA15 GLU 27 HG2 -0.02 0.08 -0.01 -0.04 2.34 2.35 2a7yA15 GLU 27 HG3 -0.02 -0.06 -0.24 -0.04 2.34 1.97 2a7yA15 VAL 28 H 0.00 0.22 0.04 -0.55 8.24 7.95 2a7yA15 VAL 28 HA 0.16 0.12 0.73 -0.75 4.13 4.39 2a7yA15 VAL 28 HB 0.02 -0.01 0.09 -0.04 2.12 2.18 2a7yA15 VAL 28 HG13 0.12 -0.00 -0.22 -0.04 0.97 0.82 2a7yA15 VAL 28 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.75 2a7yA15 ARG 29 H -0.06 0.26 0.23 -0.55 8.46 8.34 2a7yA15 ARG 29 HA -0.05 0.10 0.53 -0.75 4.34 4.17 2a7yA15 ARG 29 HB2 -0.21 0.37 0.08 -0.04 1.90 2.10 2a7yA15 ARG 29 HB3 -0.10 -0.03 0.07 -0.04 1.80 1.70 2a7yA15 ARG 29 HG2 -0.09 -0.08 -0.04 -0.04 1.67 1.42 2a7yA15 ARG 29 HG3 -0.10 0.01 -0.14 -0.04 1.67 1.39 2a7yA15 ARG 29 HD2 -0.04 -0.06 -0.54 -0.04 3.22 2.55 2a7yA15 ARG 29 HD3 -0.04 -0.03 -0.17 -0.04 3.22 2.93 2a7yA15 SER 30 H -0.08 0.09 -0.15 -0.55 8.46 7.77 2a7yA15 SER 30 HA -0.04 0.16 0.84 -0.75 4.49 4.69 2a7yA15 SER 30 HB2 -0.13 0.22 -0.07 -0.04 3.95 3.92 2a7yA15 SER 30 HB3 -0.10 -0.19 0.28 -0.04 3.93 3.88 2a7yA15 ALA 31 H -0.01 0.22 -0.01 -0.55 8.40 8.06 2a7yA15 ALA 31 HA 0.02 0.07 0.23 -0.75 4.34 3.90 2a7yA15 ALA 31 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2a7yA15 ASP 32 H 0.03 -0.04 -0.33 -0.55 8.40 7.51 2a7yA15 ASP 32 HA 0.11 0.10 0.58 -0.75 4.63 4.67 2a7yA15 ASP 32 HB2 0.04 -0.05 0.06 -0.04 2.71 2.71 2a7yA15 ASP 32 HB3 0.03 -0.06 0.05 -0.04 2.70 2.67 2a7yA15 GLY 33 H 0.04 -0.08 -0.17 -0.55 8.43 7.68 2a7yA15 GLY 33 HA2 0.16 0.06 0.28 -0.51 4.01 4.00 2a7yA15 GLY 33 HA3 0.08 0.23 0.56 -0.51 4.01 4.36 2a7yA15 SER 34 H -0.00 0.27 0.16 -0.55 8.46 8.35 2a7yA15 SER 34 HA 0.03 0.11 0.47 -0.75 4.49 4.34 2a7yA15 SER 34 HB2 -0.06 -0.07 -0.01 -0.04 3.95 3.77 2a7yA15 SER 34 HB3 -0.04 0.09 0.10 -0.04 3.93 4.04 2a7yA15 PRO 35 HA -0.71 0.01 0.40 -0.51 4.44 3.63 2a7yA15 PRO 35 HB2 0.00 0.05 -0.04 -0.04 2.28 2.25 2a7yA15 PRO 35 HB3 0.04 0.02 0.11 -0.04 2.02 2.14 2a7yA15 PRO 35 HG2 0.06 0.05 -0.03 -0.04 2.03 2.07 2a7yA15 PRO 35 HG3 0.17 0.02 -0.04 -0.04 2.03 2.14 2a7yA15 PRO 35 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 2a7yA15 PRO 35 HD3 0.05 0.10 0.13 -0.04 3.65 3.89 2a7yA15 PRO 36 HA -0.20 0.06 0.42 -0.51 4.44 4.21 2a7yA15 PRO 36 HB2 -0.52 0.12 0.03 -0.04 2.28 1.86 2a7yA15 PRO 36 HB3 -0.41 0.01 0.09 -0.04 2.02 1.67 2a7yA15 PRO 36 HG2 -0.22 -0.01 -0.07 -0.04 2.03 1.69 2a7yA15 PRO 36 HG3 -0.09 0.03 0.01 -0.04 2.03 1.94 2a7yA15 PRO 36 HD2 -0.15 0.05 0.14 -0.04 3.68 3.68 2a7yA15 PRO 36 HD3 -0.04 0.11 0.27 -0.04 3.65 3.95 2a7yA15 TYR 37 H -0.11 0.55 0.28 -0.55 8.29 8.47 2a7yA15 TYR 37 HA -0.10 0.11 0.97 -0.75 4.56 4.78 2a7yA15 TYR 37 HB2 -0.11 -0.02 -0.07 -0.04 3.06 2.82 2a7yA15 TYR 37 HB3 -0.09 0.03 0.00 -0.04 2.98 2.88 2a7yA15 TYR 37 HD2 -0.06 -0.03 -0.07 -0.04 7.15 6.95 2a7yA15 TYR 37 HE2 -0.03 0.06 -0.16 -0.04 6.85 6.69 2a7yA15 VAL 38 H 0.04 0.54 0.29 -0.55 8.24 8.56 2a7yA15 VAL 38 HA -0.05 0.12 1.14 -0.75 4.13 4.58 2a7yA15 VAL 38 HB -0.02 -0.09 0.27 -0.04 2.12 2.23 2a7yA15 VAL 38 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 2a7yA15 VAL 38 HG23 -0.04 0.01 -0.05 -0.04 0.95 0.83 2a7yA15 VAL 39 H -0.09 0.50 0.26 -0.55 8.24 8.37 2a7yA15 VAL 39 HA -0.15 0.28 1.05 -0.75 4.13 4.56 2a7yA15 VAL 39 HB -0.25 -0.07 -0.11 -0.04 2.12 1.65 2a7yA15 VAL 39 HG13 -0.59 0.01 -0.38 -0.04 0.97 -0.03 2a7yA15 VAL 39 HG23 -0.12 -0.01 -0.47 -0.04 0.95 0.31 2a7yA15 ARG 40 H -0.16 0.43 0.34 -0.55 8.46 8.52 2a7yA15 ARG 40 HA -0.13 0.08 1.10 -0.75 4.34 4.64 2a7yA15 ARG 40 HB2 0.05 0.18 0.10 -0.04 1.90 2.20 2a7yA15 ARG 40 HB3 0.00 -0.01 0.12 -0.04 1.80 1.88 2a7yA15 ARG 40 HG2 -0.04 -0.02 0.10 -0.04 1.67 1.67 2a7yA15 ARG 40 HG3 -0.00 -0.10 0.07 -0.04 1.67 1.60 2a7yA15 ARG 40 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 2a7yA15 ARG 40 HD3 0.04 0.02 -0.05 -0.04 3.22 3.19 2a7yA15 TRP 41 H 0.19 0.42 0.10 -0.55 7.97 8.13 2a7yA15 TRP 41 HA 0.14 0.05 0.88 -0.75 4.62 4.94 2a7yA15 TRP 41 HB2 0.13 -0.03 0.11 -0.04 3.23 3.41 2a7yA15 TRP 41 HB3 0.06 -0.00 0.02 -0.04 3.23 3.27 2a7yA15 TRP 41 HD1 0.14 -0.09 -0.20 -0.04 7.22 7.03 2a7yA15 TRP 41 HE1 0.01 0.06 -0.15 -0.04 10.20 10.08 2a7yA15 TRP 41 HE3 0.03 -0.01 0.05 -0.04 7.59 7.62 2a7yA15 TRP 41 HZ2 0.03 0.05 -0.17 -0.04 7.44 7.32 2a7yA15 TRP 41 HZ3 0.03 0.03 -0.20 -0.04 7.13 6.95 2a7yA15 TRP 41 HH2 0.05 -0.02 -0.31 -0.04 7.19 6.87 2a7yA15 LEU 42 H 0.35 0.16 0.17 -0.55 8.37 8.50 2a7yA15 LEU 42 HA 0.17 0.19 0.38 -0.75 4.35 4.33 2a7yA15 LEU 42 HB2 0.32 -0.05 0.12 -0.04 1.64 1.99 2a7yA15 LEU 42 HB3 0.16 0.07 -0.00 -0.04 1.64 1.84 2a7yA15 LEU 42 HG 0.27 -0.03 0.07 -0.04 1.64 1.91 2a7yA15 LEU 42 HD13 0.19 0.01 -0.04 -0.04 0.93 1.05 2a7yA15 LEU 42 HD23 0.11 -0.02 -0.21 -0.04 0.89 0.73 2a7yA15 VAL 43 H 0.19 0.06 0.08 -0.55 8.24 8.01 2a7yA15 VAL 43 HA 0.08 0.18 0.27 -0.75 4.13 3.91 2a7yA15 VAL 43 HB 0.01 0.06 0.09 -0.04 2.12 2.24 2a7yA15 VAL 43 HG13 0.08 -0.00 -0.00 -0.04 0.97 1.00 2a7yA15 VAL 43 HG23 -0.09 -0.05 0.04 -0.04 0.95 0.81 2a7yA15 ASN 44 H 0.16 -0.18 -0.56 -0.55 8.53 7.40 2a7yA15 ASN 44 HA 0.04 0.24 0.90 -0.75 4.76 5.18 2a7yA15 ASN 44 HB2 0.14 -0.14 -0.08 -0.04 2.88 2.76 2a7yA15 ASN 44 HB3 0.02 0.11 -0.11 -0.04 2.79 2.77 2a7yA15 ASN 44 HD21 0.09 -0.14 -0.24 -0.04 7.03 6.70 2a7yA15 ASN 44 HD22 -0.03 -0.05 -0.37 -0.04 7.74 7.24 2a7yA15 GLY 45 H 0.22 -0.04 -0.28 -0.55 8.43 7.78 2a7yA15 GLY 45 HA2 0.12 0.06 0.40 -0.51 4.01 4.08 2a7yA15 GLY 45 HA3 0.07 0.18 0.85 -0.51 4.01 4.60 2a7yA15 HIS 46 H 0.29 0.59 0.38 -0.55 8.41 9.13 2a7yA15 HIS 46 HA 0.14 0.14 0.51 -0.75 4.63 4.67 2a7yA15 HIS 46 HB2 0.20 -0.08 -0.28 -0.04 3.26 3.06 2a7yA15 HIS 46 HB3 0.58 -0.04 -0.07 -0.04 3.20 3.62 2a7yA15 HIS 46 HD2 0.13 -0.01 0.09 -0.04 6.97 7.14 2a7yA15 HIS 46 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 2a7yA15 GLU 47 H 0.35 0.29 0.16 -0.55 8.60 8.86 2a7yA15 GLU 47 HA 0.13 0.03 0.95 -0.75 4.29 4.65 2a7yA15 GLU 47 HB2 0.08 0.01 -0.07 -0.04 2.09 2.07 2a7yA15 GLU 47 HB3 0.10 0.02 0.12 -0.04 1.99 2.20 2a7yA15 GLU 47 HG2 0.05 0.00 -0.08 -0.04 2.34 2.27 2a7yA15 GLU 47 HG3 0.05 0.10 -0.14 -0.04 2.34 2.31 2a7yA15 THR 48 H 0.04 0.49 0.31 -0.55 8.28 8.56 2a7yA15 THR 48 HA 0.13 0.18 0.86 -0.75 4.39 4.81 2a7yA15 THR 48 HB 0.21 -0.00 0.04 -0.04 4.32 4.53 2a7yA15 THR 48 HG23 0.38 -0.01 -0.21 -0.04 1.22 1.33 2a7yA15 THR 49 H 0.08 0.24 0.13 -0.55 8.28 8.18 2a7yA15 THR 49 HA -0.05 -0.01 0.94 -0.75 4.39 4.51 2a7yA15 THR 49 HB 0.01 0.01 0.17 -0.04 4.32 4.46 2a7yA15 THR 49 HG23 -0.17 0.01 -0.11 -0.04 1.22 0.90 2a7yA15 VAL 50 H -0.09 0.30 0.17 -0.55 8.24 8.08 2a7yA15 VAL 50 HA 0.11 0.18 0.55 -0.75 4.13 4.21 2a7yA15 VAL 50 HB -0.05 -0.04 -0.09 -0.04 2.12 1.89 2a7yA15 VAL 50 HG13 0.15 0.02 -0.36 -0.04 0.97 0.74 2a7yA15 VAL 50 HG23 -0.10 -0.00 -0.25 -0.04 0.95 0.56 2a7yA15 TYR 51 H 0.28 0.27 0.13 -0.55 8.29 8.42 2a7yA15 TYR 51 HA 0.06 0.12 0.95 -0.75 4.56 4.94 2a7yA15 TYR 51 HB2 0.05 0.01 0.25 -0.04 3.06 3.33 2a7yA15 TYR 51 HB3 0.04 0.03 0.06 -0.04 2.98 3.06 2a7yA15 TYR 51 HD2 0.03 0.03 0.01 -0.04 7.15 7.17 2a7yA15 TYR 51 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 2a7yA15 PRO 52 HA 0.13 0.09 0.50 -0.51 4.44 4.65 2a7yA15 PRO 52 HB2 0.10 0.18 -0.06 -0.04 2.28 2.45 2a7yA15 PRO 52 HB3 0.09 -0.02 -0.11 -0.04 2.02 1.95 2a7yA15 PRO 52 HG2 0.20 0.06 -0.07 -0.04 2.03 2.18 2a7yA15 PRO 52 HG3 0.23 0.00 -0.09 -0.04 2.03 2.12 2a7yA15 PRO 52 HD2 0.13 0.04 0.20 -0.04 3.68 4.00 2a7yA15 PRO 52 HD3 0.13 0.26 -0.13 -0.04 3.65 3.88 2a7yA15 GLY 53 H 0.10 0.08 0.09 -0.55 8.43 8.15 2a7yA15 GLY 53 HA2 0.07 0.08 0.56 -0.51 4.01 4.22 2a7yA15 GLY 53 HA3 0.07 0.05 0.32 -0.51 4.01 3.93 2a7yA15 SER 54 H 0.05 0.08 0.12 -0.55 8.46 8.16 2a7yA15 SER 54 HA 0.05 0.06 0.38 -0.75 4.49 4.22 2a7yA15 SER 54 HB2 0.03 -0.00 0.06 -0.04 3.95 4.00 2a7yA15 SER 54 HB3 0.03 -0.00 0.06 -0.04 3.93 3.98 2a7yA15 ASP 55 H 0.03 0.10 0.14 -0.55 8.40 8.13 2a7yA15 ASP 55 HA 0.02 0.03 0.33 -0.75 4.63 4.25 2a7yA15 ASP 55 HB2 0.03 0.26 0.28 -0.04 2.71 3.25 2a7yA15 ASP 55 HB3 0.03 -0.03 0.15 -0.04 2.70 2.80 2a7yA15 ALA 56 H 0.04 0.02 0.06 -0.55 8.40 7.97 2a7yA15 ALA 56 HA 0.01 0.44 0.87 -0.75 4.34 4.91 2a7yA15 ALA 56 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 2a7yA15 VAL 57 H -0.04 0.31 0.17 -0.55 8.24 8.12 2a7yA15 VAL 57 HA -0.08 0.16 0.72 -0.75 4.13 4.17 2a7yA15 VAL 57 HB -0.20 -0.04 -0.10 -0.04 2.12 1.73 2a7yA15 VAL 57 HG13 -0.23 0.02 -0.01 -0.04 0.97 0.71 2a7yA15 VAL 57 HG23 -0.03 0.03 -0.15 -0.04 0.95 0.77 2a7yA15 VAL 58 H -0.11 0.15 0.18 -0.55 8.24 7.91 2a7yA15 VAL 58 HA -0.13 0.50 1.17 -0.75 4.13 4.91 2a7yA15 VAL 58 HB -0.08 -0.04 0.08 -0.04 2.12 2.04 2a7yA15 VAL 58 HG13 -0.10 0.03 0.10 -0.04 0.97 0.96 2a7yA15 VAL 58 HG23 -0.05 -0.01 0.18 -0.04 0.95 1.03 2a7yA15 VAL 59 H -0.07 0.38 -0.03 -0.55 8.24 7.98 2a7yA15 VAL 59 HA -0.05 0.19 0.87 -0.75 4.13 4.39 2a7yA15 VAL 59 HB 0.07 -0.04 -0.02 -0.04 2.12 2.09 2a7yA15 VAL 59 HG13 -0.20 0.01 -0.24 -0.04 0.97 0.50 2a7yA15 VAL 59 HG23 -0.26 0.01 -0.36 -0.04 0.95 0.30 2a7yA15 THR 60 H 0.10 0.07 0.11 -0.55 8.28 8.01 2a7yA15 THR 60 HA 0.17 0.32 0.86 -0.75 4.39 4.99 2a7yA15 THR 60 HB 0.07 -0.01 0.10 -0.04 4.32 4.44 2a7yA15 THR 60 HG23 0.08 -0.01 0.09 -0.04 1.22 1.33 2a7yA15 ALA 61 H 0.21 0.23 0.13 -0.55 8.40 8.41 2a7yA15 ALA 61 HA 0.23 0.09 0.13 -0.75 4.34 4.04 2a7yA15 ALA 61 HB3 0.15 0.04 0.09 -0.04 1.41 1.65 2a7yA15 THR 62 H 0.10 0.08 -0.16 -0.55 8.28 7.76 2a7yA15 THR 62 HA 0.05 0.12 0.27 -0.75 4.39 4.08 2a7yA15 THR 62 HB 0.05 0.07 -0.02 -0.04 4.32 4.39 2a7yA15 THR 62 HG23 0.04 0.03 0.03 -0.04 1.22 1.28 2a7yA15 GLU 63 H 0.11 0.11 -0.02 -0.55 8.60 8.26 2a7yA15 GLU 63 HA 0.08 0.07 0.36 -0.75 4.29 4.04 2a7yA15 GLU 63 HB2 0.23 -0.00 0.01 -0.04 2.09 2.28 2a7yA15 GLU 63 HB3 0.37 0.08 -0.01 -0.04 1.99 2.39 2a7yA15 GLU 63 HG2 0.14 0.04 0.04 -0.04 2.34 2.51 2a7yA15 GLU 63 HG3 0.12 -0.08 0.06 -0.04 2.34 2.40 2a7yA15 HIS 64 H 0.15 0.18 -0.80 -0.55 8.41 7.40 2a7yA15 HIS 64 HA 0.16 0.02 0.12 -0.75 4.63 4.17 2a7yA15 HIS 64 HB2 -0.59 0.01 -0.22 -0.04 3.26 2.42 2a7yA15 HIS 64 HB3 -0.44 0.26 -0.05 -0.04 3.20 2.93 2a7yA15 HIS 64 HD2 -0.35 0.08 -0.14 -0.04 6.97 6.52 2a7yA15 HIS 64 HE1 -0.04 -0.14 -0.02 -0.04 7.75 7.51 2a7yA15 ALA 65 H -0.04 0.49 -0.21 -0.55 8.40 8.10 2a7yA15 ALA 65 HA -0.25 -0.02 0.26 -0.75 4.34 3.58 2a7yA15 ALA 65 HB3 -0.03 0.03 0.15 -0.04 1.41 1.52 2a7yA15 GLU 66 H -0.08 0.26 0.07 -0.55 8.60 8.30 2a7yA15 GLU 66 HA -0.08 0.09 0.38 -0.75 4.29 3.93 2a7yA15 GLU 66 HB2 -0.07 0.04 0.04 -0.04 2.09 2.06 2a7yA15 GLU 66 HB3 -0.05 0.04 0.12 -0.04 1.99 2.07 2a7yA15 GLU 66 HG2 -0.04 0.04 0.06 -0.04 2.34 2.36 2a7yA15 GLU 66 HG3 -0.07 -0.03 0.14 -0.04 2.34 2.34 2a7yA15 ALA 67 H -0.20 0.30 -0.25 -0.55 8.40 7.71 2a7yA15 ALA 67 HA -0.18 0.06 0.53 -0.75 4.34 4.00 2a7yA15 ALA 67 HB3 -0.72 0.02 0.03 -0.04 1.41 0.70 2a7yA15 GLU 68 H -0.20 0.37 -0.51 -0.55 8.60 7.71 2a7yA15 GLU 68 HA 0.11 0.36 0.85 -0.75 4.29 4.85 2a7yA15 GLU 68 HB2 -0.64 0.26 0.18 -0.04 2.09 1.85 2a7yA15 GLU 68 HB3 -0.17 0.02 0.19 -0.04 1.99 1.99 2a7yA15 GLU 68 HG2 0.41 -0.05 -0.02 -0.04 2.34 2.63 2a7yA15 GLU 68 HG3 0.30 0.18 0.26 -0.04 2.34 3.03 2a7yA15 LYS 69 H -0.08 0.47 0.03 -0.55 8.42 8.28 2a7yA15 LYS 69 HA -0.10 0.06 0.55 -0.75 4.32 4.07 2a7yA15 LYS 69 HB2 -0.07 0.03 0.06 -0.04 1.87 1.85 2a7yA15 LYS 69 HB3 -0.06 0.03 0.10 -0.04 1.79 1.82 2a7yA15 LYS 69 HG2 -0.05 -0.02 0.07 -0.04 1.46 1.42 2a7yA15 LYS 69 HG3 -0.07 0.20 0.26 -0.04 1.46 1.80 2a7yA15 LYS 69 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 2a7yA15 LYS 69 HD3 -0.06 -0.01 -0.12 -0.04 1.68 1.44 2a7yA15 LYS 69 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 2a7yA15 LYS 69 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.91 2a7yA15 ARG 70 H -0.08 0.40 -0.18 -0.55 8.46 8.05 2a7yA15 ARG 70 HA -0.07 0.09 0.40 -0.75 4.34 4.01 2a7yA15 ARG 70 HB2 -0.07 0.13 0.18 -0.04 1.90 2.09 2a7yA15 ARG 70 HB3 -0.06 -0.02 0.12 -0.04 1.80 1.80 2a7yA15 ARG 70 HG2 -0.05 -0.02 0.05 -0.04 1.67 1.61 2a7yA15 ARG 70 HG3 -0.04 -0.01 0.11 -0.04 1.67 1.69 2a7yA15 ARG 70 HD2 -0.05 0.01 0.05 -0.04 3.22 3.19 2a7yA15 ARG 70 HD3 -0.05 0.01 0.03 -0.04 3.22 3.16 2a7yA15 ALA 71 H -0.00 0.16 -0.80 -0.55 8.40 7.21 2a7yA15 ALA 71 HA 0.11 -0.04 0.62 -0.75 4.34 4.28 2a7yA15 ALA 71 HB3 0.42 -0.02 0.19 -0.04 1.41 1.97 2a7yA15 ALA 72 H -0.27 0.67 0.08 -0.55 8.40 8.34 2a7yA15 ALA 72 HA -1.13 -0.02 0.42 -0.75 4.34 2.85 2a7yA15 ALA 72 HB3 -0.74 0.01 0.06 -0.04 1.41 0.70 2a7yA15 ALA 73 H -0.17 0.18 -0.68 -0.55 8.40 7.19 2a7yA15 ALA 73 HA -0.16 0.10 0.52 -0.75 4.34 4.06 2a7yA15 ALA 73 HB3 -0.10 0.03 0.05 -0.04 1.41 1.35 2a7yA15 ARG 74 H -0.04 0.36 0.01 -0.55 8.46 8.24 2a7yA15 ARG 74 HA -0.01 0.12 0.46 -0.75 4.34 4.16 2a7yA15 ARG 74 HB2 0.04 -0.07 0.20 -0.04 1.90 2.03 2a7yA15 ARG 74 HB3 0.04 0.01 -0.01 -0.04 1.80 1.81 2a7yA15 ARG 74 HG2 -0.02 0.01 -0.01 -0.04 1.67 1.61 2a7yA15 ARG 74 HG3 -0.02 0.04 0.08 -0.04 1.67 1.72 2a7yA15 ARG 74 HD2 0.02 -0.06 0.02 -0.04 3.22 3.16 2a7yA15 ARG 74 HD3 0.02 0.08 0.03 -0.04 3.22 3.30 2a7yA15 ALA 75 H 0.10 0.15 0.15 -0.55 8.40 8.26 2a7yA15 ALA 75 HA 0.16 0.02 0.23 -0.75 4.34 3.99 2a7yA15 ALA 75 HB3 0.30 -0.01 0.00 -0.04 1.41 1.65 2a7yA15 GLY 76 H 0.13 0.52 -0.15 -0.55 8.43 8.38 2a7yA15 GLY 76 HA2 0.33 0.04 0.28 -0.51 4.01 4.15 2a7yA15 GLY 76 HA3 0.09 -0.06 0.26 -0.51 4.01 3.79 2a7yA15 HIS 77 H 0.16 0.34 -0.88 -0.55 8.41 7.49 2a7yA15 HIS 77 HA -0.02 0.13 0.89 -0.75 4.63 4.88 2a7yA15 HIS 77 HB2 -0.05 0.20 -0.15 -0.04 3.26 3.22 2a7yA15 HIS 77 HB3 -0.00 0.19 0.02 -0.04 3.20 3.37 2a7yA15 HIS 77 HD2 -0.00 -0.04 -0.09 -0.04 6.97 6.80 2a7yA15 HIS 77 HE1 -0.02 -0.06 0.03 -0.04 7.75 7.65 2a7yA15 ALA 78 H 0.10 0.31 0.20 -0.55 8.40 8.46 2a7yA15 ALA 78 HA -0.06 0.14 0.71 -0.75 4.34 4.37 2a7yA15 ALA 78 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.33 2a7yA15 ALA 79 H -0.01 0.20 0.08 -0.55 8.40 8.13 2a7yA15 ALA 79 HA 0.07 0.19 0.72 -0.75 4.34 4.57 2a7yA15 ALA 79 HB3 -0.12 0.01 0.04 -0.04 1.41 1.31 2a7yA15 THR 80 H 0.06 0.21 -0.05 -0.55 8.28 7.96 2a7yA15 THR 80 HA 0.01 0.27 0.79 -0.75 4.39 4.70 2a7yA15 THR 80 HB 0.03 0.03 -0.14 -0.04 4.32 4.20 2a7yA15 THR 80 HG23 0.06 0.01 -0.02 -0.04 1.22 1.22