============================================================================= 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 8.835 -4.918 4.348 -99.200 -91.000 TYR 8 0.840 -5.304 -9.719 -2.039 -99.200 -91.000 HIS 19 0.900 -7.176 3.909 -3.941 -99.200 -91.000 HIS 22 0.900 -6.179 -5.543 -5.486 -99.200 -91.000 TYR 37 0.840 6.085 -6.086 -6.635 -99.200 -91.000 TRP 41 1.040 -3.520 -10.702 -13.167 -99.200 -91.000 TRP6 41 1.020 -2.349 -8.802 -12.415 -99.200 -91.000 HIS 46 0.900 -4.693 -14.734 -17.243 -99.200 -91.000 TYR 51 0.840 7.647 -6.107 -15.282 -99.200 -91.000 HIS 64 0.900 -9.695 -10.619 -2.927 -99.200 -91.000 HIS 77 0.900 -7.366 -6.708 -21.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a7yA6 MET 1 H 0.06 0.00 0.04 -0.55 8.47 8.02 2a7yA6 MET 1 HA 0.07 -0.07 0.14 -0.75 4.52 3.91 2a7yA6 MET 1 HB2 0.07 -0.10 0.13 -0.04 2.15 2.20 2a7yA6 MET 1 HB3 0.05 -0.03 0.07 -0.04 2.03 2.09 2a7yA6 MET 1 HG2 0.05 0.19 -0.00 -0.04 2.63 2.83 2a7yA6 MET 1 HG3 0.06 -0.05 -0.06 -0.04 2.56 2.47 2a7yA6 MET 1 HE3 0.11 -0.02 -0.22 -0.04 2.10 1.93 2a7yA6 HIS 2 H 0.12 0.18 0.14 -0.55 8.41 8.30 2a7yA6 HIS 2 HA 0.04 0.51 0.94 -0.75 4.63 5.36 2a7yA6 HIS 2 HB2 0.02 -0.04 -0.15 -0.04 3.26 3.05 2a7yA6 HIS 2 HB3 0.02 -0.08 -0.00 -0.04 3.20 3.10 2a7yA6 HIS 2 HD2 0.02 -0.06 0.12 -0.04 6.97 7.01 2a7yA6 HIS 2 HE1 0.01 -0.05 0.06 -0.04 7.75 7.72 2a7yA6 ALA 3 H -0.51 0.48 0.16 -0.55 8.40 7.98 2a7yA6 ALA 3 HA 0.01 0.16 0.86 -0.75 4.34 4.62 2a7yA6 ALA 3 HB3 -0.03 -0.01 -0.15 -0.04 1.41 1.18 2a7yA6 LYS 4 H -0.02 0.20 0.11 -0.55 8.42 8.15 2a7yA6 LYS 4 HA -0.01 0.17 0.77 -0.75 4.32 4.50 2a7yA6 LYS 4 HB2 0.05 0.05 -0.21 -0.04 1.87 1.72 2a7yA6 LYS 4 HB3 0.01 -0.05 -0.10 -0.04 1.79 1.61 2a7yA6 LYS 4 HG2 -0.01 0.30 -0.14 -0.04 1.46 1.58 2a7yA6 LYS 4 HG3 0.02 -0.04 0.08 -0.04 1.46 1.48 2a7yA6 LYS 4 HD2 0.02 0.00 -0.01 -0.04 1.69 1.65 2a7yA6 LYS 4 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.59 2a7yA6 LYS 4 HE2 0.00 0.10 -0.19 -0.04 2.99 2.87 2a7yA6 LYS 4 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.89 2a7yA6 VAL 5 H -0.02 0.16 0.09 -0.55 8.24 7.92 2a7yA6 VAL 5 HA -0.08 0.22 0.81 -0.75 4.13 4.33 2a7yA6 VAL 5 HB -0.04 -0.07 -0.09 -0.04 2.12 1.88 2a7yA6 VAL 5 HG13 -0.02 0.00 0.05 -0.04 0.97 0.96 2a7yA6 VAL 5 HG23 -0.06 0.03 -0.07 -0.04 0.95 0.81 2a7yA6 GLY 6 H -0.13 0.69 0.35 -0.55 8.43 8.79 2a7yA6 GLY 6 HA2 -0.14 -0.01 0.33 -0.51 4.01 3.67 2a7yA6 GLY 6 HA3 -0.07 0.15 0.87 -0.51 4.01 4.45 2a7yA6 ASP 7 H -0.18 0.14 0.18 -0.55 8.40 7.99 2a7yA6 ASP 7 HA 0.03 0.12 0.76 -0.75 4.63 4.78 2a7yA6 ASP 7 HB2 -0.05 0.41 -0.03 -0.04 2.71 3.00 2a7yA6 ASP 7 HB3 -0.01 -0.02 0.20 -0.04 2.70 2.83 2a7yA6 TYR 8 H 0.11 0.43 0.39 -0.55 8.29 8.67 2a7yA6 TYR 8 HA -0.09 0.14 1.18 -0.75 4.56 5.03 2a7yA6 TYR 8 HB2 -0.01 -0.07 -0.26 -0.04 3.06 2.68 2a7yA6 TYR 8 HB3 -0.22 0.07 0.08 -0.04 2.98 2.87 2a7yA6 TYR 8 HD2 0.18 0.08 -0.25 -0.04 7.15 7.12 2a7yA6 TYR 8 HE2 0.04 -0.05 -0.16 -0.04 6.85 6.63 2a7yA6 LEU 9 H -0.20 0.49 0.34 -0.55 8.37 8.45 2a7yA6 LEU 9 HA -0.11 0.38 1.19 -0.75 4.35 5.05 2a7yA6 LEU 9 HB2 -0.25 0.01 -0.20 -0.04 1.64 1.17 2a7yA6 LEU 9 HB3 -0.16 -0.18 -0.04 -0.04 1.64 1.22 2a7yA6 LEU 9 HG -0.12 0.21 0.16 -0.04 1.64 1.85 2a7yA6 LEU 9 HD13 -0.51 -0.03 -0.10 -0.04 0.93 0.25 2a7yA6 LEU 9 HD23 -0.00 -0.00 -0.41 -0.04 0.89 0.44 2a7yA6 VAL 10 H -0.05 0.46 0.16 -0.55 8.24 8.27 2a7yA6 VAL 10 HA 0.03 0.72 0.73 -0.75 4.13 4.86 2a7yA6 VAL 10 HB 0.08 -0.08 -0.16 -0.04 2.12 1.92 2a7yA6 VAL 10 HG13 0.18 0.03 -0.11 -0.04 0.97 1.02 2a7yA6 VAL 10 HG23 0.04 -0.03 -0.39 -0.04 0.95 0.53 2a7yA6 VAL 11 H 0.07 0.88 0.36 -0.55 8.24 9.00 2a7yA6 VAL 11 HA 0.04 0.36 0.74 -0.75 4.13 4.51 2a7yA6 VAL 11 HB 0.06 -0.03 -0.21 -0.04 2.12 1.90 2a7yA6 VAL 11 HG13 0.05 0.08 -0.17 -0.04 0.97 0.89 2a7yA6 VAL 11 HG23 0.05 -0.06 -0.32 -0.04 0.95 0.58 2a7yA6 LYS 12 H 0.02 0.38 0.20 -0.55 8.42 8.47 2a7yA6 LYS 12 HA -0.04 0.36 0.87 -0.75 4.32 4.76 2a7yA6 LYS 12 HB2 -0.03 -0.01 0.06 -0.04 1.87 1.85 2a7yA6 LYS 12 HB3 -0.01 0.00 0.09 -0.04 1.79 1.83 2a7yA6 LYS 12 HG2 -0.04 0.21 0.01 -0.04 1.46 1.59 2a7yA6 LYS 12 HG3 -0.10 -0.01 0.06 -0.04 1.46 1.37 2a7yA6 LYS 12 HD2 -0.09 -0.11 0.06 -0.04 1.69 1.51 2a7yA6 LYS 12 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.62 2a7yA6 LYS 12 HE2 -0.03 -0.05 0.06 -0.04 2.99 2.92 2a7yA6 LYS 12 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 2a7yA6 GLY 13 H 0.02 -0.02 0.05 -0.55 8.43 7.93 2a7yA6 GLY 13 HA2 0.02 -0.07 0.27 -0.51 4.01 3.72 2a7yA6 GLY 13 HA3 0.02 0.03 0.20 -0.51 4.01 3.75 2a7yA6 THR 14 H 0.01 0.13 0.19 -0.55 8.28 8.06 2a7yA6 THR 14 HA 0.00 0.18 0.66 -0.75 4.39 4.48 2a7yA6 THR 14 HB 0.00 0.02 0.15 -0.04 4.32 4.45 2a7yA6 THR 14 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.14 2a7yA6 THR 15 H -0.01 0.39 -0.02 -0.55 8.28 8.10 2a7yA6 THR 15 HA -0.01 0.19 0.90 -0.75 4.39 4.71 2a7yA6 THR 15 HB -0.01 -0.03 -0.01 -0.04 4.32 4.22 2a7yA6 THR 15 HG23 -0.03 -0.00 -0.02 -0.04 1.22 1.13 2a7yA6 THR 16 H -0.02 0.16 0.10 -0.55 8.28 7.97 2a7yA6 THR 16 HA -0.03 0.13 0.50 -0.75 4.39 4.24 2a7yA6 THR 16 HB -0.02 -0.00 0.19 -0.04 4.32 4.45 2a7yA6 THR 16 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 2a7yA6 GLU 17 H -0.06 0.33 0.22 -0.55 8.60 8.54 2a7yA6 GLU 17 HA -0.15 0.02 0.26 -0.75 4.29 3.67 2a7yA6 GLU 17 HB2 -0.04 0.17 -0.23 -0.04 2.09 1.94 2a7yA6 GLU 17 HB3 -0.06 -0.02 0.14 -0.04 1.99 2.00 2a7yA6 GLU 17 HG2 -0.04 0.02 0.01 -0.04 2.34 2.28 2a7yA6 GLU 17 HG3 -0.03 -0.06 -0.18 -0.04 2.34 2.03 2a7yA6 ARG 18 H -0.10 0.07 -0.74 -0.55 8.46 7.13 2a7yA6 ARG 18 HA -0.09 0.14 0.83 -0.75 4.34 4.47 2a7yA6 ARG 18 HB2 -0.03 0.05 -0.06 -0.04 1.90 1.82 2a7yA6 ARG 18 HB3 -0.04 -0.05 -0.07 -0.04 1.80 1.60 2a7yA6 ARG 18 HG2 -0.00 -0.00 -0.50 -0.04 1.67 1.12 2a7yA6 ARG 18 HG3 0.00 -0.00 -0.07 -0.04 1.67 1.56 2a7yA6 ARG 18 HD2 -0.02 -0.03 -0.09 -0.04 3.22 3.04 2a7yA6 ARG 18 HD3 -0.01 -0.01 -0.12 -0.04 3.22 3.04 2a7yA6 HIS 19 H 0.06 0.15 0.07 -0.55 8.41 8.15 2a7yA6 HIS 19 HA 0.03 0.18 0.67 -0.75 4.63 4.75 2a7yA6 HIS 19 HB2 0.03 -0.04 0.16 -0.04 3.26 3.37 2a7yA6 HIS 19 HB3 0.05 -0.00 -0.04 -0.04 3.20 3.16 2a7yA6 HIS 19 HD2 0.03 -0.01 -0.15 -0.04 6.97 6.79 2a7yA6 HIS 19 HE1 0.01 0.02 -0.01 -0.04 7.75 7.72 2a7yA6 ASP 20 H 0.06 0.60 0.25 -0.55 8.40 8.76 2a7yA6 ASP 20 HA 0.06 0.14 0.86 -0.75 4.63 4.94 2a7yA6 ASP 20 HB2 0.01 -0.01 -0.24 -0.04 2.71 2.43 2a7yA6 ASP 20 HB3 0.02 0.06 -0.06 -0.04 2.70 2.68 2a7yA6 GLN 21 H 0.01 0.12 0.20 -0.55 8.47 8.26 2a7yA6 GLN 21 HA 0.01 0.24 0.40 -0.75 4.36 4.25 2a7yA6 GLN 21 HB2 0.07 0.07 0.16 -0.04 2.15 2.41 2a7yA6 GLN 21 HB3 0.11 -0.03 -0.01 -0.04 2.02 2.06 2a7yA6 GLN 21 HG2 -0.00 0.02 0.04 -0.04 2.40 2.41 2a7yA6 GLN 21 HG3 0.03 -0.07 -0.19 -0.04 2.39 2.12 2a7yA6 GLN 21 HE21 0.07 0.14 0.07 -0.04 6.97 7.21 2a7yA6 GLN 21 HE22 0.03 -0.08 -0.05 -0.04 7.69 7.54 2a7yA6 HIS 22 H 0.16 0.15 -0.38 -0.55 8.41 7.80 2a7yA6 HIS 22 HA 0.17 0.71 1.04 -0.75 4.63 5.79 2a7yA6 HIS 22 HB2 0.07 0.00 -0.46 -0.04 3.26 2.83 2a7yA6 HIS 22 HB3 0.10 -0.10 -0.07 -0.04 3.20 3.08 2a7yA6 HIS 22 HD2 0.02 -0.03 -0.27 -0.04 6.97 6.66 2a7yA6 HIS 22 HE1 -0.04 -0.06 -0.13 -0.04 7.75 7.47 2a7yA6 ALA 23 H 0.03 0.39 0.27 -0.55 8.40 8.54 2a7yA6 ALA 23 HA 0.47 0.16 0.78 -0.75 4.34 5.00 2a7yA6 ALA 23 HB3 -0.04 -0.02 -0.19 -0.04 1.41 1.12 2a7yA6 GLU 24 H -0.09 0.33 0.26 -0.55 8.60 8.55 2a7yA6 GLU 24 HA -0.37 0.26 1.11 -0.75 4.29 4.54 2a7yA6 GLU 24 HB2 -0.45 -0.05 -0.07 -0.04 2.09 1.48 2a7yA6 GLU 24 HB3 -0.24 -0.00 0.20 -0.04 1.99 1.91 2a7yA6 GLU 24 HG2 -1.07 0.37 -0.02 -0.04 2.34 1.57 2a7yA6 GLU 24 HG3 -1.27 -0.05 -0.11 -0.04 2.34 0.86 2a7yA6 ILE 25 H -0.28 0.74 0.31 -0.55 8.25 8.48 2a7yA6 ILE 25 HA -0.17 0.06 0.54 -0.75 4.18 3.86 2a7yA6 ILE 25 HB -0.12 0.01 0.15 -0.04 1.89 1.90 2a7yA6 ILE 25 HG12 -0.25 -0.07 -0.19 -0.04 1.49 0.95 2a7yA6 ILE 25 HG13 -0.19 0.12 -0.12 -0.04 1.21 0.98 2a7yA6 ILE 25 HG23 -0.04 0.00 -0.15 -0.04 0.93 0.70 2a7yA6 ILE 25 HD13 -0.18 0.05 -0.17 -0.04 0.88 0.54 2a7yA6 ILE 26 H -0.14 0.30 0.48 -0.55 8.25 8.34 2a7yA6 ILE 26 HA -0.10 0.09 0.92 -0.75 4.18 4.34 2a7yA6 ILE 26 HB -0.08 0.01 0.14 -0.04 1.89 1.92 2a7yA6 ILE 26 HG12 -0.08 0.06 -0.25 -0.04 1.49 1.17 2a7yA6 ILE 26 HG13 -0.09 0.00 -0.05 -0.04 1.21 1.04 2a7yA6 ILE 26 HG23 -0.12 0.02 -0.03 -0.04 0.93 0.75 2a7yA6 ILE 26 HD13 -0.14 0.01 0.08 -0.04 0.88 0.79 2a7yA6 GLU 27 H -0.08 0.29 0.30 -0.55 8.60 8.56 2a7yA6 GLU 27 HA -0.04 0.15 0.68 -0.75 4.29 4.34 2a7yA6 GLU 27 HB2 -0.06 0.01 -0.08 -0.04 2.09 1.92 2a7yA6 GLU 27 HB3 -0.04 -0.07 -0.01 -0.04 1.99 1.83 2a7yA6 GLU 27 HG2 -0.04 0.10 0.06 -0.04 2.34 2.42 2a7yA6 GLU 27 HG3 -0.04 0.01 -0.04 -0.04 2.34 2.24 2a7yA6 VAL 28 H -0.02 0.25 0.00 -0.55 8.24 7.93 2a7yA6 VAL 28 HA 0.07 0.17 0.81 -0.75 4.13 4.42 2a7yA6 VAL 28 HB -0.01 0.02 0.08 -0.04 2.12 2.17 2a7yA6 VAL 28 HG13 0.03 -0.03 -0.27 -0.04 0.97 0.66 2a7yA6 VAL 28 HG23 -0.01 0.01 -0.43 -0.04 0.95 0.47 2a7yA6 ARG 29 H -0.03 0.27 0.09 -0.55 8.46 8.24 2a7yA6 ARG 29 HA -0.03 0.10 0.66 -0.75 4.34 4.31 2a7yA6 ARG 29 HB2 -0.04 -0.08 -0.03 -0.04 1.90 1.70 2a7yA6 ARG 29 HB3 -0.08 0.18 0.13 -0.04 1.80 2.00 2a7yA6 ARG 29 HG2 -0.04 0.02 -0.07 -0.04 1.67 1.54 2a7yA6 ARG 29 HG3 -0.03 -0.03 -0.04 -0.04 1.67 1.53 2a7yA6 ARG 29 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 2a7yA6 ARG 29 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 2a7yA6 SER 30 H -0.04 0.26 0.06 -0.55 8.46 8.19 2a7yA6 SER 30 HA -0.04 0.13 0.37 -0.75 4.49 4.19 2a7yA6 SER 30 HB2 -0.06 -0.22 0.15 -0.04 3.95 3.78 2a7yA6 SER 30 HB3 -0.10 0.57 0.29 -0.04 3.93 4.64 2a7yA6 ALA 31 H -0.04 0.17 -0.04 -0.55 8.40 7.94 2a7yA6 ALA 31 HA -0.03 0.05 0.33 -0.75 4.34 3.94 2a7yA6 ALA 31 HB3 0.00 0.08 0.09 -0.04 1.41 1.54 2a7yA6 ASP 32 H -0.05 -0.00 -1.01 -0.55 8.40 6.79 2a7yA6 ASP 32 HA -0.17 0.25 0.93 -0.75 4.63 4.89 2a7yA6 ASP 32 HB2 0.08 0.07 0.08 -0.04 2.71 2.89 2a7yA6 ASP 32 HB3 0.03 0.07 0.03 -0.04 2.70 2.78 2a7yA6 GLY 33 H -0.07 -0.10 -0.02 -0.55 8.43 7.69 2a7yA6 GLY 33 HA2 0.07 -0.02 0.08 -0.51 4.01 3.64 2a7yA6 GLY 33 HA3 -0.02 0.20 0.68 -0.51 4.01 4.35 2a7yA6 SER 34 H -0.04 -0.19 0.05 -0.55 8.46 7.73 2a7yA6 SER 34 HA -0.01 0.13 0.62 -0.75 4.49 4.48 2a7yA6 SER 34 HB2 -0.06 -0.03 0.13 -0.04 3.95 3.94 2a7yA6 SER 34 HB3 -0.05 0.11 0.11 -0.04 3.93 4.06 2a7yA6 PRO 35 HA -1.04 0.04 0.37 -0.51 4.44 3.29 2a7yA6 PRO 35 HB2 -0.03 0.04 -0.01 -0.04 2.28 2.23 2a7yA6 PRO 35 HB3 0.01 -0.06 0.14 -0.04 2.02 2.07 2a7yA6 PRO 35 HG2 0.05 0.02 0.08 -0.04 2.03 2.14 2a7yA6 PRO 35 HG3 0.16 0.02 0.09 -0.04 2.03 2.26 2a7yA6 PRO 35 HD2 -0.04 0.09 0.21 -0.04 3.68 3.89 2a7yA6 PRO 35 HD3 0.02 0.16 0.27 -0.04 3.65 4.05 2a7yA6 PRO 36 HA -0.08 0.02 0.40 -0.51 4.44 4.28 2a7yA6 PRO 36 HB2 0.05 0.08 0.13 -0.04 2.28 2.49 2a7yA6 PRO 36 HB3 0.47 -0.01 0.07 -0.04 2.02 2.51 2a7yA6 PRO 36 HG2 -0.00 0.00 -0.04 -0.04 2.03 1.95 2a7yA6 PRO 36 HG3 0.12 0.01 0.04 -0.04 2.03 2.15 2a7yA6 PRO 36 HD2 -0.07 0.15 0.27 -0.04 3.68 3.99 2a7yA6 PRO 36 HD3 -0.01 0.06 0.19 -0.04 3.65 3.84 2a7yA6 TYR 37 H 0.03 0.49 0.29 -0.55 8.29 8.55 2a7yA6 TYR 37 HA -0.05 0.07 0.84 -0.75 4.56 4.67 2a7yA6 TYR 37 HB2 -0.09 -0.06 -0.15 -0.04 3.06 2.72 2a7yA6 TYR 37 HB3 -0.08 0.02 0.06 -0.04 2.98 2.93 2a7yA6 TYR 37 HD2 -0.02 -0.01 -0.11 -0.04 7.15 6.97 2a7yA6 TYR 37 HE2 0.01 -0.05 -0.18 -0.04 6.85 6.59 2a7yA6 VAL 38 H 0.05 0.48 0.17 -0.55 8.24 8.39 2a7yA6 VAL 38 HA -0.10 0.13 1.09 -0.75 4.13 4.50 2a7yA6 VAL 38 HB -0.05 -0.11 0.09 -0.04 2.12 2.01 2a7yA6 VAL 38 HG13 -0.09 0.04 -0.06 -0.04 0.97 0.82 2a7yA6 VAL 38 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.68 2a7yA6 VAL 39 H -0.23 0.76 0.31 -0.55 8.24 8.53 2a7yA6 VAL 39 HA -0.22 0.10 0.81 -0.75 4.13 4.06 2a7yA6 VAL 39 HB -0.23 -0.05 -0.32 -0.04 2.12 1.48 2a7yA6 VAL 39 HG13 -0.79 -0.00 -0.36 -0.04 0.97 -0.23 2a7yA6 VAL 39 HG23 -0.24 -0.01 -0.35 -0.04 0.95 0.31 2a7yA6 ARG 40 H -0.31 0.41 0.33 -0.55 8.46 8.34 2a7yA6 ARG 40 HA -0.44 0.15 1.12 -0.75 4.34 4.42 2a7yA6 ARG 40 HB2 -0.16 0.01 -0.08 -0.04 1.90 1.62 2a7yA6 ARG 40 HB3 -0.12 -0.05 0.17 -0.04 1.80 1.76 2a7yA6 ARG 40 HG2 -0.01 0.03 -0.24 -0.04 1.67 1.41 2a7yA6 ARG 40 HG3 -0.08 0.03 0.00 -0.04 1.67 1.59 2a7yA6 ARG 40 HD2 -0.02 -0.09 -0.07 -0.04 3.22 3.00 2a7yA6 ARG 40 HD3 -0.00 0.06 -0.11 -0.04 3.22 3.12 2a7yA6 TRP 41 H -0.50 0.38 0.08 -0.55 7.97 7.38 2a7yA6 TRP 41 HA 0.13 0.09 0.93 -0.75 4.62 5.01 2a7yA6 TRP 41 HB2 0.09 -0.09 0.22 -0.04 3.23 3.41 2a7yA6 TRP 41 HB3 0.08 0.07 0.09 -0.04 3.23 3.43 2a7yA6 TRP 41 HD1 0.21 -0.03 -0.10 -0.04 7.22 7.25 2a7yA6 TRP 41 HE1 0.13 0.13 -0.14 -0.04 10.20 10.27 2a7yA6 TRP 41 HE3 0.10 0.24 0.05 -0.04 7.59 7.94 2a7yA6 TRP 41 HZ2 0.03 0.04 -0.24 -0.04 7.44 7.23 2a7yA6 TRP 41 HZ3 0.04 -0.06 -0.46 -0.04 7.13 6.61 2a7yA6 TRP 41 HH2 0.02 0.01 -0.34 -0.04 7.19 6.84 2a7yA6 LEU 42 H 0.28 0.26 0.02 -0.55 8.37 8.38 2a7yA6 LEU 42 HA 0.13 0.11 0.12 -0.75 4.35 3.95 2a7yA6 LEU 42 HB2 0.33 -0.10 0.10 -0.04 1.64 1.92 2a7yA6 LEU 42 HB3 0.14 0.07 -0.02 -0.04 1.64 1.78 2a7yA6 LEU 42 HG 0.26 0.00 0.11 -0.04 1.64 1.97 2a7yA6 LEU 42 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 2a7yA6 LEU 42 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 2a7yA6 VAL 43 H 0.27 0.06 -0.03 -0.55 8.24 7.98 2a7yA6 VAL 43 HA 0.12 0.10 0.27 -0.75 4.13 3.87 2a7yA6 VAL 43 HB -0.02 0.07 -0.05 -0.04 2.12 2.08 2a7yA6 VAL 43 HG13 0.06 -0.01 -0.02 -0.04 0.97 0.96 2a7yA6 VAL 43 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.85 2a7yA6 ASN 44 H 0.17 -0.11 -0.53 -0.55 8.53 7.51 2a7yA6 ASN 44 HA 0.05 0.07 0.53 -0.75 4.76 4.65 2a7yA6 ASN 44 HB2 0.28 -0.05 0.01 -0.04 2.88 3.08 2a7yA6 ASN 44 HB3 0.06 0.07 -0.09 -0.04 2.79 2.79 2a7yA6 ASN 44 HD21 -0.08 0.33 0.20 -0.04 7.03 7.43 2a7yA6 ASN 44 HD22 -0.06 0.02 0.02 -0.04 7.74 7.68 2a7yA6 GLY 45 H 0.23 0.60 0.06 -0.55 8.43 8.78 2a7yA6 GLY 45 HA2 0.14 0.04 0.28 -0.51 4.01 3.95 2a7yA6 GLY 45 HA3 0.13 0.17 0.92 -0.51 4.01 4.72 2a7yA6 HIS 46 H 0.33 0.37 0.25 -0.55 8.41 8.81 2a7yA6 HIS 46 HA 0.12 0.22 0.80 -0.75 4.63 5.02 2a7yA6 HIS 46 HB2 0.49 -0.04 -0.11 -0.04 3.26 3.57 2a7yA6 HIS 46 HB3 0.57 -0.05 -0.11 -0.04 3.20 3.56 2a7yA6 HIS 46 HD2 0.10 0.27 0.05 -0.04 6.97 7.35 2a7yA6 HIS 46 HE1 0.07 0.05 0.02 -0.04 7.75 7.85 2a7yA6 GLU 47 H -0.12 0.29 0.13 -0.55 8.60 8.36 2a7yA6 GLU 47 HA -0.22 0.05 1.09 -0.75 4.29 4.45 2a7yA6 GLU 47 HB2 -0.07 -0.00 -0.19 -0.04 2.09 1.79 2a7yA6 GLU 47 HB3 -0.10 0.02 0.10 -0.04 1.99 1.98 2a7yA6 GLU 47 HG2 -0.11 0.04 -0.15 -0.04 2.34 2.07 2a7yA6 GLU 47 HG3 -0.14 0.01 0.01 -0.04 2.34 2.18 2a7yA6 THR 48 H -0.33 0.73 0.40 -0.55 8.28 8.53 2a7yA6 THR 48 HA -0.08 0.24 0.84 -0.75 4.39 4.63 2a7yA6 THR 48 HB 0.06 0.04 -0.29 -0.04 4.32 4.09 2a7yA6 THR 48 HG23 -0.54 -0.03 -0.30 -0.04 1.22 0.31 2a7yA6 THR 49 H -0.08 0.27 0.09 -0.55 8.28 8.01 2a7yA6 THR 49 HA -0.13 0.08 0.89 -0.75 4.39 4.48 2a7yA6 THR 49 HB -0.07 -0.01 0.19 -0.04 4.32 4.40 2a7yA6 THR 49 HG23 -0.06 0.03 -0.03 -0.04 1.22 1.12 2a7yA6 VAL 50 H -0.16 0.35 0.15 -0.55 8.24 8.03 2a7yA6 VAL 50 HA -0.58 0.24 0.78 -0.75 4.13 3.83 2a7yA6 VAL 50 HB 0.01 -0.05 -0.35 -0.04 2.12 1.68 2a7yA6 VAL 50 HG13 0.06 -0.02 -0.37 -0.04 0.97 0.60 2a7yA6 VAL 50 HG23 0.21 -0.01 -0.09 -0.04 0.95 1.02 2a7yA6 TYR 51 H -0.09 0.27 0.05 -0.55 8.29 7.97 2a7yA6 TYR 51 HA 0.20 0.12 0.81 -0.75 4.56 4.94 2a7yA6 TYR 51 HB2 0.08 0.03 0.02 -0.04 3.06 3.15 2a7yA6 TYR 51 HB3 0.07 0.02 0.03 -0.04 2.98 3.06 2a7yA6 TYR 51 HD2 0.04 0.00 -0.02 -0.04 7.15 7.13 2a7yA6 TYR 51 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 2a7yA6 PRO 52 HA 0.16 0.08 0.33 -0.51 4.44 4.50 2a7yA6 PRO 52 HB2 0.10 0.01 -0.04 -0.04 2.28 2.31 2a7yA6 PRO 52 HB3 0.09 0.04 -0.07 -0.04 2.02 2.04 2a7yA6 PRO 52 HG2 0.23 -0.00 0.16 -0.04 2.03 2.38 2a7yA6 PRO 52 HG3 0.11 0.09 0.02 -0.04 2.03 2.20 2a7yA6 PRO 52 HD2 0.44 0.12 0.18 -0.04 3.68 4.38 2a7yA6 PRO 52 HD3 0.29 0.10 -0.04 -0.04 3.65 3.96 2a7yA6 GLY 53 H 0.15 0.26 0.10 -0.55 8.43 8.40 2a7yA6 GLY 53 HA2 0.09 0.14 0.27 -0.51 4.01 4.00 2a7yA6 GLY 53 HA3 0.07 0.05 0.42 -0.51 4.01 4.05 2a7yA6 SER 54 H 0.04 0.20 0.11 -0.55 8.46 8.27 2a7yA6 SER 54 HA 0.05 0.20 0.61 -0.75 4.49 4.59 2a7yA6 SER 54 HB2 0.02 0.06 0.22 -0.04 3.95 4.21 2a7yA6 SER 54 HB3 0.03 0.03 0.08 -0.04 3.93 4.03 2a7yA6 ASP 55 H 0.05 0.04 -0.73 -0.55 8.40 7.22 2a7yA6 ASP 55 HA 0.04 0.28 0.71 -0.75 4.63 4.91 2a7yA6 ASP 55 HB2 0.02 0.13 -0.12 -0.04 2.71 2.71 2a7yA6 ASP 55 HB3 0.03 -0.53 0.29 -0.04 2.70 2.45 2a7yA6 ALA 56 H 0.06 0.20 -0.05 -0.55 8.40 8.07 2a7yA6 ALA 56 HA 0.05 0.13 0.58 -0.75 4.34 4.35 2a7yA6 ALA 56 HB3 0.11 0.02 0.11 -0.04 1.41 1.61 2a7yA6 VAL 57 H 0.01 0.61 0.47 -0.55 8.24 8.78 2a7yA6 VAL 57 HA 0.03 0.18 0.79 -0.75 4.13 4.37 2a7yA6 VAL 57 HB 0.05 0.05 -0.20 -0.04 2.12 1.98 2a7yA6 VAL 57 HG13 0.06 0.03 -0.25 -0.04 0.97 0.76 2a7yA6 VAL 57 HG23 0.05 -0.05 0.12 -0.04 0.95 1.02 2a7yA6 VAL 58 H 0.02 0.21 0.21 -0.55 8.24 8.13 2a7yA6 VAL 58 HA -0.03 0.40 1.21 -0.75 4.13 4.95 2a7yA6 VAL 58 HB 0.02 -0.02 0.12 -0.04 2.12 2.21 2a7yA6 VAL 58 HG13 0.02 0.01 0.06 -0.04 0.97 1.02 2a7yA6 VAL 58 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.72 2a7yA6 VAL 59 H 0.03 0.59 0.15 -0.55 8.24 8.46 2a7yA6 VAL 59 HA 0.04 0.17 0.79 -0.75 4.13 4.37 2a7yA6 VAL 59 HB 0.08 -0.06 -0.07 -0.04 2.12 2.03 2a7yA6 VAL 59 HG13 0.02 0.02 -0.21 -0.04 0.97 0.76 2a7yA6 VAL 59 HG23 -0.09 -0.01 -0.46 -0.04 0.95 0.35 2a7yA6 THR 60 H 0.03 0.07 0.10 -0.55 8.28 7.94 2a7yA6 THR 60 HA 0.21 0.31 0.87 -0.75 4.39 5.03 2a7yA6 THR 60 HB 0.05 0.12 0.00 -0.04 4.32 4.45 2a7yA6 THR 60 HG23 0.01 -0.06 -0.01 -0.04 1.22 1.12 2a7yA6 ALA 61 H 0.06 0.23 0.15 -0.55 8.40 8.30 2a7yA6 ALA 61 HA -0.28 0.12 0.30 -0.75 4.34 3.73 2a7yA6 ALA 61 HB3 0.03 0.04 0.09 -0.04 1.41 1.54 2a7yA6 THR 62 H -0.00 0.11 -0.06 -0.55 8.28 7.78 2a7yA6 THR 62 HA 0.00 0.13 0.50 -0.75 4.39 4.26 2a7yA6 THR 62 HB -0.03 0.07 -0.05 -0.04 4.32 4.27 2a7yA6 THR 62 HG23 -0.01 0.03 0.05 -0.04 1.22 1.25 2a7yA6 GLU 63 H -0.04 0.03 -0.20 -0.55 8.60 7.85 2a7yA6 GLU 63 HA -0.07 0.07 0.28 -0.75 4.29 3.82 2a7yA6 GLU 63 HB2 0.02 -0.01 -0.02 -0.04 2.09 2.05 2a7yA6 GLU 63 HB3 0.00 0.07 -0.00 -0.04 1.99 2.02 2a7yA6 GLU 63 HG2 -0.05 0.09 0.01 -0.04 2.34 2.35 2a7yA6 GLU 63 HG3 -0.02 -0.12 0.05 -0.04 2.34 2.21 2a7yA6 HIS 64 H -0.14 0.21 -0.74 -0.55 8.41 7.19 2a7yA6 HIS 64 HA -0.59 -0.01 0.31 -0.75 4.63 3.59 2a7yA6 HIS 64 HB2 -1.85 -0.06 -0.06 -0.04 3.26 1.24 2a7yA6 HIS 64 HB3 -0.79 0.05 0.18 -0.04 3.20 2.60 2a7yA6 HIS 64 HD2 0.23 -0.12 -0.10 -0.04 6.97 6.93 2a7yA6 HIS 64 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 2a7yA6 ALA 65 H -0.30 0.50 -0.15 -0.55 8.40 7.90 2a7yA6 ALA 65 HA -0.84 0.01 0.09 -0.75 4.34 2.85 2a7yA6 ALA 65 HB3 -0.21 0.00 0.15 -0.04 1.41 1.32 2a7yA6 GLU 66 H -0.20 0.18 0.06 -0.55 8.60 8.10 2a7yA6 GLU 66 HA -0.13 0.08 0.38 -0.75 4.29 3.87 2a7yA6 GLU 66 HB2 -0.09 0.05 0.01 -0.04 2.09 2.01 2a7yA6 GLU 66 HB3 -0.09 0.04 0.11 -0.04 1.99 2.01 2a7yA6 GLU 66 HG2 -0.10 0.05 0.07 -0.04 2.34 2.32 2a7yA6 GLU 66 HG3 -0.15 -0.13 0.08 -0.04 2.34 2.10 2a7yA6 ALA 67 H -0.20 0.19 -0.14 -0.55 8.40 7.71 2a7yA6 ALA 67 HA -0.08 0.02 0.30 -0.75 4.34 3.82 2a7yA6 ALA 67 HB3 -0.10 0.09 0.04 -0.04 1.41 1.39 2a7yA6 GLU 68 H -0.50 0.55 -0.39 -0.55 8.60 7.72 2a7yA6 GLU 68 HA -0.05 -0.03 0.39 -0.75 4.29 3.85 2a7yA6 GLU 68 HB2 -0.50 0.00 0.07 -0.04 2.09 1.63 2a7yA6 GLU 68 HB3 -0.17 0.09 0.07 -0.04 1.99 1.94 2a7yA6 GLU 68 HG2 0.22 -0.12 -0.15 -0.04 2.34 2.25 2a7yA6 GLU 68 HG3 0.42 0.36 0.01 -0.04 2.34 3.10 2a7yA6 LYS 69 H -0.16 0.51 -0.09 -0.55 8.42 8.12 2a7yA6 LYS 69 HA -0.05 -0.00 0.38 -0.75 4.32 3.89 2a7yA6 LYS 69 HB2 -0.09 0.09 0.23 -0.04 1.87 2.05 2a7yA6 LYS 69 HB3 -0.07 -0.01 0.04 -0.04 1.79 1.72 2a7yA6 LYS 69 HG2 -0.06 -0.06 -0.04 -0.04 1.46 1.26 2a7yA6 LYS 69 HG3 -0.13 0.37 0.13 -0.04 1.46 1.79 2a7yA6 LYS 69 HD2 -0.07 -0.04 -0.04 -0.04 1.69 1.50 2a7yA6 LYS 69 HD3 -0.08 -0.04 0.00 -0.04 1.68 1.53 2a7yA6 LYS 69 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.87 2a7yA6 LYS 69 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2a7yA6 ARG 70 H -0.09 0.44 -0.08 -0.55 8.46 8.18 2a7yA6 ARG 70 HA -0.09 0.08 0.33 -0.75 4.34 3.92 2a7yA6 ARG 70 HB2 -0.06 -0.01 0.02 -0.04 1.90 1.81 2a7yA6 ARG 70 HB3 -0.06 0.00 0.08 -0.04 1.80 1.78 2a7yA6 ARG 70 HG2 -0.07 0.28 0.12 -0.04 1.67 1.95 2a7yA6 ARG 70 HG3 -0.04 0.03 0.17 -0.04 1.67 1.78 2a7yA6 ARG 70 HD2 -0.03 0.00 0.00 -0.04 3.22 3.16 2a7yA6 ARG 70 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2a7yA6 ALA 71 H -0.05 0.64 0.04 -0.55 8.40 8.48 2a7yA6 ALA 71 HA -0.04 -0.01 0.34 -0.75 4.34 3.88 2a7yA6 ALA 71 HB3 0.08 0.04 0.02 -0.04 1.41 1.50 2a7yA6 ALA 72 H -0.06 0.63 -0.12 -0.55 8.40 8.30 2a7yA6 ALA 72 HA -0.50 -0.14 0.69 -0.75 4.34 3.65 2a7yA6 ALA 72 HB3 -0.08 0.14 0.19 -0.04 1.41 1.62 2a7yA6 ALA 73 H -0.20 0.44 -0.17 -0.55 8.40 7.92 2a7yA6 ALA 73 HA -0.27 0.05 0.42 -0.75 4.34 3.79 2a7yA6 ALA 73 HB3 -0.19 0.08 0.15 -0.04 1.41 1.41 2a7yA6 ARG 74 H -0.21 0.29 -0.34 -0.55 8.46 7.66 2a7yA6 ARG 74 HA -0.19 0.12 0.74 -0.75 4.34 4.26 2a7yA6 ARG 74 HB2 -0.11 -0.01 0.16 -0.04 1.90 1.91 2a7yA6 ARG 74 HB3 -0.08 -0.02 -0.02 -0.04 1.80 1.64 2a7yA6 ARG 74 HG2 -0.12 0.01 0.02 -0.04 1.67 1.53 2a7yA6 ARG 74 HG3 -0.14 0.05 -0.03 -0.04 1.67 1.50 2a7yA6 ARG 74 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 2a7yA6 ARG 74 HD3 -0.07 -0.00 -0.02 -0.04 3.22 3.09 2a7yA6 ALA 75 H -0.25 0.56 0.14 -0.55 8.40 8.30 2a7yA6 ALA 75 HA -0.04 0.01 0.34 -0.75 4.34 3.90 2a7yA6 ALA 75 HB3 -0.30 -0.05 0.08 -0.04 1.41 1.11 2a7yA6 GLY 76 H -0.78 0.55 -0.34 -0.55 8.43 7.32 2a7yA6 GLY 76 HA2 0.08 0.12 0.78 -0.51 4.01 4.47 2a7yA6 GLY 76 HA3 0.18 -0.07 0.15 -0.51 4.01 3.77 2a7yA6 HIS 77 H -0.03 0.30 -0.22 -0.55 8.41 7.91 2a7yA6 HIS 77 HA -0.20 0.10 0.37 -0.75 4.63 4.14 2a7yA6 HIS 77 HB2 -0.13 0.27 0.26 -0.04 3.26 3.63 2a7yA6 HIS 77 HB3 -0.06 -0.18 0.12 -0.04 3.20 3.03 2a7yA6 HIS 77 HD2 -0.14 0.00 0.12 -0.04 6.97 6.91 2a7yA6 HIS 77 HE1 -0.04 -0.05 -0.01 -0.04 7.75 7.61 2a7yA6 ALA 78 H 0.04 -0.11 -0.09 -0.55 8.40 7.69 2a7yA6 ALA 78 HA -0.04 0.26 0.90 -0.75 4.34 4.71 2a7yA6 ALA 78 HB3 -0.07 -0.01 -0.03 -0.04 1.41 1.25 2a7yA6 ALA 79 H 0.06 -0.09 0.04 -0.55 8.40 7.86 2a7yA6 ALA 79 HA 0.09 -0.07 0.39 -0.75 4.34 4.00 2a7yA6 ALA 79 HB3 0.12 0.07 0.02 -0.04 1.41 1.58 2a7yA6 THR 80 H 0.09 0.07 0.05 -0.55 8.28 7.94 2a7yA6 THR 80 HA 0.06 0.03 0.19 -0.75 4.39 3.92 2a7yA6 THR 80 HB 0.05 0.01 0.07 -0.04 4.32 4.40 2a7yA6 THR 80 HG23 0.09 -0.01 -0.00 -0.04 1.22 1.25