============================================================================= 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 7.118 -2.007 4.546 -99.200 -91.000 TYR 8 0.840 -5.366 -9.819 -1.943 -99.200 -91.000 HIS 19 0.900 -6.484 2.993 -1.588 -99.200 -91.000 HIS 22 0.900 -6.398 -2.740 -4.733 -99.200 -91.000 TYR 37 0.840 6.498 -5.865 -6.312 -99.200 -91.000 TRP 41 1.040 -3.685 -10.854 -12.979 -99.200 -91.000 TRP6 41 1.020 -3.201 -8.634 -12.353 -99.200 -91.000 HIS 46 0.900 -6.704 -15.407 -16.323 -99.200 -91.000 TYR 51 0.840 7.065 -6.967 -15.850 -99.200 -91.000 HIS 64 0.900 -8.825 -10.294 -3.782 -99.200 -91.000 HIS 77 0.900 -4.570 -2.828 -22.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a7yA8 MET 1 H 0.06 0.00 0.14 -0.55 8.47 8.12 2a7yA8 MET 1 HA 0.03 -0.09 0.16 -0.75 4.52 3.88 2a7yA8 MET 1 HB2 -0.02 -0.00 -0.06 -0.04 2.15 2.03 2a7yA8 MET 1 HB3 0.02 -0.03 0.03 -0.04 2.03 2.01 2a7yA8 MET 1 HG2 0.07 -0.01 -0.02 -0.04 2.63 2.63 2a7yA8 MET 1 HG3 0.09 -0.01 -0.36 -0.04 2.56 2.24 2a7yA8 MET 1 HE3 -0.04 -0.02 -0.35 -0.04 2.10 1.65 2a7yA8 HIS 2 H -0.15 0.19 0.05 -0.55 8.41 7.95 2a7yA8 HIS 2 HA 0.04 0.20 0.30 -0.75 4.63 4.42 2a7yA8 HIS 2 HB2 0.01 0.15 0.08 -0.04 3.26 3.47 2a7yA8 HIS 2 HB3 0.01 -0.02 -0.12 -0.04 3.20 3.03 2a7yA8 HIS 2 HD2 -0.00 0.04 -0.19 -0.04 6.97 6.77 2a7yA8 HIS 2 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 2a7yA8 ALA 3 H 0.12 0.85 0.32 -0.55 8.40 9.14 2a7yA8 ALA 3 HA -0.06 0.11 0.91 -0.75 4.34 4.54 2a7yA8 ALA 3 HB3 0.01 -0.01 -0.11 -0.04 1.41 1.26 2a7yA8 LYS 4 H -0.03 0.15 0.13 -0.55 8.42 8.11 2a7yA8 LYS 4 HA 0.02 0.25 0.88 -0.75 4.32 4.71 2a7yA8 LYS 4 HB2 -0.00 -0.03 -0.03 -0.04 1.87 1.77 2a7yA8 LYS 4 HB3 -0.00 0.00 0.11 -0.04 1.79 1.86 2a7yA8 LYS 4 HG2 0.09 0.04 -0.52 -0.04 1.46 1.02 2a7yA8 LYS 4 HG3 0.06 -0.03 -0.09 -0.04 1.46 1.36 2a7yA8 LYS 4 HD2 0.03 -0.02 0.00 -0.04 1.69 1.66 2a7yA8 LYS 4 HD3 0.01 -0.06 0.06 -0.04 1.68 1.65 2a7yA8 LYS 4 HE2 0.02 -0.07 0.11 -0.04 2.99 3.00 2a7yA8 LYS 4 HE3 0.02 -0.07 0.25 -0.04 2.99 3.15 2a7yA8 VAL 5 H -0.02 0.15 0.15 -0.55 8.24 7.96 2a7yA8 VAL 5 HA -0.07 0.31 0.63 -0.75 4.13 4.24 2a7yA8 VAL 5 HB -0.04 -0.05 -0.03 -0.04 2.12 1.97 2a7yA8 VAL 5 HG13 -0.03 -0.00 0.08 -0.04 0.97 0.98 2a7yA8 VAL 5 HG23 -0.07 -0.00 0.11 -0.04 0.95 0.95 2a7yA8 GLY 6 H -0.15 0.59 0.40 -0.55 8.43 8.73 2a7yA8 GLY 6 HA2 -0.17 -0.04 0.37 -0.51 4.01 3.66 2a7yA8 GLY 6 HA3 -0.11 0.15 0.77 -0.51 4.01 4.31 2a7yA8 ASP 7 H -0.20 0.24 0.09 -0.55 8.40 7.99 2a7yA8 ASP 7 HA -0.22 0.12 0.87 -0.75 4.63 4.64 2a7yA8 ASP 7 HB2 -0.10 0.11 -0.03 -0.04 2.71 2.64 2a7yA8 ASP 7 HB3 -0.08 0.06 0.15 -0.04 2.70 2.79 2a7yA8 TYR 8 H 0.01 0.72 0.35 -0.55 8.29 8.81 2a7yA8 TYR 8 HA -0.09 0.14 1.19 -0.75 4.56 5.04 2a7yA8 TYR 8 HB2 -0.10 -0.06 -0.15 -0.04 3.06 2.71 2a7yA8 TYR 8 HB3 -0.02 0.04 0.04 -0.04 2.98 3.00 2a7yA8 TYR 8 HD2 -0.03 -0.06 -0.72 -0.04 7.15 6.31 2a7yA8 TYR 8 HE2 -0.24 -0.08 -0.15 -0.04 6.85 6.34 2a7yA8 LEU 9 H 0.05 0.53 0.38 -0.55 8.37 8.78 2a7yA8 LEU 9 HA -0.12 0.34 0.90 -0.75 4.35 4.71 2a7yA8 LEU 9 HB2 -0.23 -0.03 -0.06 -0.04 1.64 1.28 2a7yA8 LEU 9 HB3 -0.10 -0.09 -0.04 -0.04 1.64 1.37 2a7yA8 LEU 9 HG -0.20 0.05 0.01 -0.04 1.64 1.46 2a7yA8 LEU 9 HD13 -0.61 -0.02 -0.16 -0.04 0.93 0.10 2a7yA8 LEU 9 HD23 -0.02 0.01 -0.41 -0.04 0.89 0.43 2a7yA8 VAL 10 H -0.05 0.32 0.36 -0.55 8.24 8.32 2a7yA8 VAL 10 HA 0.35 0.44 0.87 -0.75 4.13 5.03 2a7yA8 VAL 10 HB 0.03 -0.20 0.00 -0.04 2.12 1.91 2a7yA8 VAL 10 HG13 0.31 0.05 -0.21 -0.04 0.97 1.09 2a7yA8 VAL 10 HG23 -0.26 0.01 -0.43 -0.04 0.95 0.23 2a7yA8 VAL 11 H 0.18 0.89 0.37 -0.55 8.24 9.13 2a7yA8 VAL 11 HA 0.07 0.14 0.57 -0.75 4.13 4.15 2a7yA8 VAL 11 HB 0.10 -0.04 -0.10 -0.04 2.12 2.03 2a7yA8 VAL 11 HG13 0.08 -0.01 -0.06 -0.04 0.97 0.94 2a7yA8 VAL 11 HG23 0.11 0.05 -0.30 -0.04 0.95 0.77 2a7yA8 LYS 12 H 0.06 0.28 0.01 -0.55 8.42 8.22 2a7yA8 LYS 12 HA 0.03 0.14 0.45 -0.75 4.32 4.19 2a7yA8 LYS 12 HB2 0.05 0.18 0.02 -0.04 1.87 2.08 2a7yA8 LYS 12 HB3 0.04 -0.31 0.05 -0.04 1.79 1.53 2a7yA8 LYS 12 HG2 0.02 0.16 0.17 -0.04 1.46 1.77 2a7yA8 LYS 12 HG3 0.02 -0.19 -0.07 -0.04 1.46 1.18 2a7yA8 LYS 12 HD2 0.01 -0.04 0.12 -0.04 1.69 1.73 2a7yA8 LYS 12 HD3 0.01 0.28 0.26 -0.04 1.68 2.18 2a7yA8 LYS 12 HE2 -0.00 -0.05 0.12 -0.04 2.99 3.01 2a7yA8 LYS 12 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.92 2a7yA8 GLY 13 H 0.04 0.04 -0.01 -0.55 8.43 7.95 2a7yA8 GLY 13 HA2 0.04 0.03 0.28 -0.51 4.01 3.85 2a7yA8 GLY 13 HA3 0.03 0.29 0.91 -0.51 4.01 4.73 2a7yA8 THR 14 H 0.03 -0.06 -0.09 -0.55 8.28 7.61 2a7yA8 THR 14 HA 0.02 0.17 0.61 -0.75 4.39 4.44 2a7yA8 THR 14 HB 0.01 -0.11 0.02 -0.04 4.32 4.20 2a7yA8 THR 14 HG23 0.01 0.01 -0.07 -0.04 1.22 1.12 2a7yA8 THR 15 H 0.02 0.16 0.07 -0.55 8.28 7.98 2a7yA8 THR 15 HA 0.02 0.19 0.66 -0.75 4.39 4.51 2a7yA8 THR 15 HB 0.02 -0.03 0.18 -0.04 4.32 4.44 2a7yA8 THR 15 HG23 0.02 0.02 -0.15 -0.04 1.22 1.06 2a7yA8 THR 16 H 0.03 0.28 0.11 -0.55 8.28 8.14 2a7yA8 THR 16 HA 0.04 0.08 0.54 -0.75 4.39 4.30 2a7yA8 THR 16 HB 0.03 -0.05 0.06 -0.04 4.32 4.32 2a7yA8 THR 16 HG23 0.02 0.02 0.14 -0.04 1.22 1.36 2a7yA8 GLU 17 H 0.06 0.41 -0.04 -0.55 8.60 8.48 2a7yA8 GLU 17 HA 0.08 0.11 0.45 -0.75 4.29 4.17 2a7yA8 GLU 17 HB2 0.03 0.10 -0.39 -0.04 2.09 1.80 2a7yA8 GLU 17 HB3 0.03 -0.15 -0.04 -0.04 1.99 1.80 2a7yA8 GLU 17 HG2 0.05 0.03 0.03 -0.04 2.34 2.41 2a7yA8 GLU 17 HG3 0.03 -0.01 -0.04 -0.04 2.34 2.28 2a7yA8 ARG 18 H 0.03 0.14 0.06 -0.55 8.46 8.14 2a7yA8 ARG 18 HA -0.07 0.06 0.60 -0.75 4.34 4.19 2a7yA8 ARG 18 HB2 -0.01 -0.01 0.22 -0.04 1.90 2.06 2a7yA8 ARG 18 HB3 -0.06 0.03 0.05 -0.04 1.80 1.78 2a7yA8 ARG 18 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 2a7yA8 ARG 18 HG3 -0.03 0.02 0.04 -0.04 1.67 1.66 2a7yA8 ARG 18 HD2 -0.09 0.02 0.02 -0.04 3.22 3.14 2a7yA8 ARG 18 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.13 2a7yA8 HIS 19 H -0.33 0.20 0.23 -0.55 8.41 7.97 2a7yA8 HIS 19 HA 0.07 0.14 0.48 -0.75 4.63 4.56 2a7yA8 HIS 19 HB2 0.15 0.00 -0.04 -0.04 3.26 3.34 2a7yA8 HIS 19 HB3 0.06 0.03 -0.05 -0.04 3.20 3.19 2a7yA8 HIS 19 HD2 0.18 -0.03 0.04 -0.04 6.97 7.11 2a7yA8 HIS 19 HE1 0.02 -0.02 0.05 -0.04 7.75 7.76 2a7yA8 ASP 20 H 0.07 0.46 0.31 -0.55 8.40 8.69 2a7yA8 ASP 20 HA -0.25 0.11 0.81 -0.75 4.63 4.55 2a7yA8 ASP 20 HB2 -0.03 0.14 0.12 -0.04 2.71 2.89 2a7yA8 ASP 20 HB3 -0.10 -0.19 0.19 -0.04 2.70 2.56 2a7yA8 GLN 21 H -0.16 0.07 0.13 -0.55 8.47 7.96 2a7yA8 GLN 21 HA 0.02 0.03 0.43 -0.75 4.36 4.09 2a7yA8 GLN 21 HB2 0.10 0.05 -0.09 -0.04 2.15 2.17 2a7yA8 GLN 21 HB3 0.15 -0.02 0.05 -0.04 2.02 2.15 2a7yA8 GLN 21 HG2 0.02 -0.06 0.08 -0.04 2.40 2.39 2a7yA8 GLN 21 HG3 -0.01 -0.06 -0.08 -0.04 2.39 2.20 2a7yA8 GLN 21 HE21 0.03 0.06 -0.37 -0.04 6.97 6.64 2a7yA8 GLN 21 HE22 0.04 0.26 -0.18 -0.04 7.69 7.77 2a7yA8 HIS 22 H 0.10 0.29 -0.06 -0.55 8.41 8.19 2a7yA8 HIS 22 HA 0.12 0.84 1.09 -0.75 4.63 5.93 2a7yA8 HIS 22 HB2 0.05 -0.07 -0.15 -0.04 3.26 3.06 2a7yA8 HIS 22 HB3 0.08 -0.08 -0.04 -0.04 3.20 3.12 2a7yA8 HIS 22 HD2 0.08 0.32 -0.52 -0.04 6.97 6.81 2a7yA8 HIS 22 HE1 0.13 -0.05 -0.04 -0.04 7.75 7.74 2a7yA8 ALA 23 H 0.23 0.43 0.33 -0.55 8.40 8.84 2a7yA8 ALA 23 HA 0.32 -0.00 0.31 -0.75 4.34 4.22 2a7yA8 ALA 23 HB3 -0.24 0.07 -0.09 -0.04 1.41 1.11 2a7yA8 GLU 24 H 0.03 0.63 0.35 -0.55 8.60 9.06 2a7yA8 GLU 24 HA -0.28 0.21 0.79 -0.75 4.29 4.26 2a7yA8 GLU 24 HB2 -0.15 -0.02 0.03 -0.04 2.09 1.91 2a7yA8 GLU 24 HB3 -0.08 -0.04 0.25 -0.04 1.99 2.07 2a7yA8 GLU 24 HG2 -0.22 -0.04 -0.56 -0.04 2.34 1.48 2a7yA8 GLU 24 HG3 -0.51 0.07 -0.14 -0.04 2.34 1.73 2a7yA8 ILE 25 H -0.23 0.76 0.45 -0.55 8.25 8.68 2a7yA8 ILE 25 HA -0.11 0.16 0.85 -0.75 4.18 4.33 2a7yA8 ILE 25 HB -0.11 0.13 0.18 -0.04 1.89 2.05 2a7yA8 ILE 25 HG12 -0.18 -0.05 -0.15 -0.04 1.49 1.07 2a7yA8 ILE 25 HG13 -0.15 0.01 -0.01 -0.04 1.21 1.02 2a7yA8 ILE 25 HG23 0.01 -0.02 -0.26 -0.04 0.93 0.62 2a7yA8 ILE 25 HD13 -0.19 0.02 -0.20 -0.04 0.88 0.46 2a7yA8 ILE 26 H -0.10 0.40 0.29 -0.55 8.25 8.29 2a7yA8 ILE 26 HA -0.09 0.09 0.96 -0.75 4.18 4.38 2a7yA8 ILE 26 HB -0.06 0.04 -0.01 -0.04 1.89 1.81 2a7yA8 ILE 26 HG12 -0.08 -0.01 -0.04 -0.04 1.49 1.31 2a7yA8 ILE 26 HG13 -0.11 0.05 0.03 -0.04 1.21 1.14 2a7yA8 ILE 26 HG23 -0.10 -0.01 -0.03 -0.04 0.93 0.75 2a7yA8 ILE 26 HD13 -0.07 -0.02 -0.09 -0.04 0.88 0.66 2a7yA8 GLU 27 H -0.05 0.31 0.19 -0.55 8.60 8.51 2a7yA8 GLU 27 HA -0.03 0.22 0.96 -0.75 4.29 4.69 2a7yA8 GLU 27 HB2 -0.04 -0.05 0.22 -0.04 2.09 2.18 2a7yA8 GLU 27 HB3 -0.03 0.04 0.01 -0.04 1.99 1.96 2a7yA8 GLU 27 HG2 -0.03 0.09 -0.05 -0.04 2.34 2.31 2a7yA8 GLU 27 HG3 -0.04 -0.07 -0.22 -0.04 2.34 1.98 2a7yA8 VAL 28 H -0.01 0.26 -0.08 -0.55 8.24 7.86 2a7yA8 VAL 28 HA 0.06 0.11 0.85 -0.75 4.13 4.39 2a7yA8 VAL 28 HB 0.01 0.02 0.13 -0.04 2.12 2.24 2a7yA8 VAL 28 HG13 0.09 0.07 -0.11 -0.04 0.97 0.97 2a7yA8 VAL 28 HG23 0.03 -0.04 -0.41 -0.04 0.95 0.49 2a7yA8 ARG 29 H -0.07 0.27 0.06 -0.55 8.46 8.16 2a7yA8 ARG 29 HA -0.03 0.12 0.48 -0.75 4.34 4.15 2a7yA8 ARG 29 HB2 -0.06 -0.04 0.02 -0.04 1.90 1.78 2a7yA8 ARG 29 HB3 -0.09 0.13 0.14 -0.04 1.80 1.94 2a7yA8 ARG 29 HG2 -0.04 0.00 0.09 -0.04 1.67 1.68 2a7yA8 ARG 29 HG3 -0.03 -0.02 -0.01 -0.04 1.67 1.57 2a7yA8 ARG 29 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.08 2a7yA8 ARG 29 HD3 -0.03 0.04 0.01 -0.04 3.22 3.19 2a7yA8 SER 30 H -0.02 0.32 -0.89 -0.55 8.46 7.32 2a7yA8 SER 30 HA -0.03 0.09 0.51 -0.75 4.49 4.30 2a7yA8 SER 30 HB2 -0.04 -0.09 -0.17 -0.04 3.95 3.62 2a7yA8 SER 30 HB3 -0.02 -0.14 -0.05 -0.04 3.93 3.68 2a7yA8 ALA 31 H -0.00 0.14 0.07 -0.55 8.40 8.06 2a7yA8 ALA 31 HA 0.01 0.12 0.47 -0.75 4.34 4.19 2a7yA8 ALA 31 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.46 2a7yA8 ASP 32 H 0.02 -0.05 -0.12 -0.55 8.40 7.71 2a7yA8 ASP 32 HA 0.06 0.18 0.76 -0.75 4.63 4.88 2a7yA8 ASP 32 HB2 0.04 -0.16 0.18 -0.04 2.71 2.74 2a7yA8 ASP 32 HB3 0.07 0.18 0.11 -0.04 2.70 3.02 2a7yA8 GLY 33 H 0.05 0.07 -0.06 -0.55 8.43 7.95 2a7yA8 GLY 33 HA2 0.15 0.03 0.29 -0.51 4.01 3.97 2a7yA8 GLY 33 HA3 0.16 0.04 0.20 -0.51 4.01 3.90 2a7yA8 SER 34 H -0.12 0.24 -0.01 -0.55 8.46 8.03 2a7yA8 SER 34 HA 0.03 0.13 0.48 -0.75 4.49 4.37 2a7yA8 SER 34 HB2 -0.04 0.12 0.05 -0.04 3.95 4.04 2a7yA8 SER 34 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 2a7yA8 PRO 35 HA -0.44 -0.05 0.27 -0.51 4.44 3.71 2a7yA8 PRO 35 HB2 0.08 0.06 -0.01 -0.04 2.28 2.37 2a7yA8 PRO 35 HB3 0.16 -0.03 0.13 -0.04 2.02 2.24 2a7yA8 PRO 35 HG2 0.12 0.07 0.09 -0.04 2.03 2.27 2a7yA8 PRO 35 HG3 0.28 -0.02 0.04 -0.04 2.03 2.29 2a7yA8 PRO 35 HD2 0.03 0.13 0.19 -0.04 3.68 3.98 2a7yA8 PRO 35 HD3 0.12 0.12 0.10 -0.04 3.65 3.96 2a7yA8 PRO 36 HA 0.02 0.04 0.40 -0.51 4.44 4.39 2a7yA8 PRO 36 HB2 -0.14 0.06 -0.06 -0.04 2.28 2.10 2a7yA8 PRO 36 HB3 0.23 0.02 0.02 -0.04 2.02 2.25 2a7yA8 PRO 36 HG2 -0.03 -0.01 -0.02 -0.04 2.03 1.93 2a7yA8 PRO 36 HG3 0.12 0.02 0.03 -0.04 2.03 2.16 2a7yA8 PRO 36 HD2 -0.05 0.10 0.19 -0.04 3.68 3.87 2a7yA8 PRO 36 HD3 0.04 0.09 0.28 -0.04 3.65 4.02 2a7yA8 TYR 37 H -0.01 0.53 0.26 -0.55 8.29 8.52 2a7yA8 TYR 37 HA -0.06 0.18 0.96 -0.75 4.56 4.88 2a7yA8 TYR 37 HB2 -0.09 0.00 0.01 -0.04 3.06 2.94 2a7yA8 TYR 37 HB3 -0.09 -0.00 -0.08 -0.04 2.98 2.76 2a7yA8 TYR 37 HD2 -0.03 -0.00 -0.09 -0.04 7.15 6.99 2a7yA8 TYR 37 HE2 0.00 0.01 -0.19 -0.04 6.85 6.62 2a7yA8 VAL 38 H 0.01 0.48 0.26 -0.55 8.24 8.44 2a7yA8 VAL 38 HA -0.10 0.18 1.15 -0.75 4.13 4.60 2a7yA8 VAL 38 HB -0.05 -0.06 0.30 -0.04 2.12 2.27 2a7yA8 VAL 38 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.73 2a7yA8 VAL 38 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.81 2a7yA8 VAL 39 H -0.20 0.80 0.46 -0.55 8.24 8.75 2a7yA8 VAL 39 HA -0.21 0.35 0.98 -0.75 4.13 4.49 2a7yA8 VAL 39 HB -0.27 -0.00 -0.17 -0.04 2.12 1.63 2a7yA8 VAL 39 HG13 -1.01 -0.01 -0.34 -0.04 0.97 -0.43 2a7yA8 VAL 39 HG23 -0.22 -0.02 -0.41 -0.04 0.95 0.25 2a7yA8 ARG 40 H -0.24 0.56 0.39 -0.55 8.46 8.61 2a7yA8 ARG 40 HA -0.24 0.16 1.16 -0.75 4.34 4.67 2a7yA8 ARG 40 HB2 -0.09 0.03 0.06 -0.04 1.90 1.86 2a7yA8 ARG 40 HB3 -0.05 -0.12 0.24 -0.04 1.80 1.83 2a7yA8 ARG 40 HG2 0.05 0.06 -0.16 -0.04 1.67 1.57 2a7yA8 ARG 40 HG3 -0.01 0.03 0.01 -0.04 1.67 1.66 2a7yA8 ARG 40 HD2 0.03 -0.11 -0.02 -0.04 3.22 3.07 2a7yA8 ARG 40 HD3 0.02 0.07 -0.07 -0.04 3.22 3.20 2a7yA8 TRP 41 H -0.23 0.31 -0.02 -0.55 7.97 7.49 2a7yA8 TRP 41 HA 0.13 0.10 0.89 -0.75 4.62 4.98 2a7yA8 TRP 41 HB2 0.15 -0.07 0.22 -0.04 3.23 3.48 2a7yA8 TRP 41 HB3 0.08 0.05 0.10 -0.04 3.23 3.43 2a7yA8 TRP 41 HD1 0.11 -0.08 -0.20 -0.04 7.22 7.02 2a7yA8 TRP 41 HE1 0.02 0.04 -0.15 -0.04 10.20 10.06 2a7yA8 TRP 41 HE3 0.07 0.07 0.05 -0.04 7.59 7.73 2a7yA8 TRP 41 HZ2 0.02 0.10 -0.19 -0.04 7.44 7.32 2a7yA8 TRP 41 HZ3 0.05 0.07 -0.29 -0.04 7.13 6.92 2a7yA8 TRP 41 HH2 0.03 0.00 -0.29 -0.04 7.19 6.90 2a7yA8 LEU 42 H 0.27 0.31 -0.03 -0.55 8.37 8.37 2a7yA8 LEU 42 HA 0.15 0.15 0.23 -0.75 4.35 4.13 2a7yA8 LEU 42 HB2 0.13 0.07 -0.01 -0.04 1.64 1.79 2a7yA8 LEU 42 HB3 0.10 0.04 0.02 -0.04 1.64 1.75 2a7yA8 LEU 42 HG 0.43 -0.14 0.07 -0.04 1.64 1.96 2a7yA8 LEU 42 HD13 0.03 0.02 -0.06 -0.04 0.93 0.88 2a7yA8 LEU 42 HD23 0.23 0.08 0.09 -0.04 0.89 1.25 2a7yA8 VAL 43 H 0.29 0.06 -0.08 -0.55 8.24 7.96 2a7yA8 VAL 43 HA 0.12 0.19 0.53 -0.75 4.13 4.22 2a7yA8 VAL 43 HB -0.01 0.07 0.05 -0.04 2.12 2.20 2a7yA8 VAL 43 HG13 0.04 -0.01 -0.00 -0.04 0.97 0.95 2a7yA8 VAL 43 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.84 2a7yA8 ASN 44 H 0.22 -0.06 -0.61 -0.55 8.53 7.53 2a7yA8 ASN 44 HA 0.10 0.22 0.87 -0.75 4.76 5.19 2a7yA8 ASN 44 HB2 0.25 -0.06 0.02 -0.04 2.88 3.05 2a7yA8 ASN 44 HB3 0.22 0.06 -0.05 -0.04 2.79 2.97 2a7yA8 ASN 44 HD21 -0.07 0.02 0.07 -0.04 7.03 7.01 2a7yA8 ASN 44 HD22 -0.09 0.03 -0.01 -0.04 7.74 7.63 2a7yA8 GLY 45 H 0.21 0.25 0.12 -0.55 8.43 8.46 2a7yA8 GLY 45 HA2 0.05 0.02 0.30 -0.51 4.01 3.87 2a7yA8 GLY 45 HA3 -0.01 0.17 0.76 -0.51 4.01 4.42 2a7yA8 HIS 46 H 0.31 0.53 0.24 -0.55 8.41 8.94 2a7yA8 HIS 46 HA 0.13 0.24 0.84 -0.75 4.63 5.09 2a7yA8 HIS 46 HB2 0.46 -0.08 -0.01 -0.04 3.26 3.59 2a7yA8 HIS 46 HB3 0.32 -0.01 0.08 -0.04 3.20 3.55 2a7yA8 HIS 46 HD2 0.08 -0.09 -0.51 -0.04 6.97 6.40 2a7yA8 HIS 46 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.70 2a7yA8 GLU 47 H 0.26 0.34 0.20 -0.55 8.60 8.85 2a7yA8 GLU 47 HA -0.08 0.02 0.87 -0.75 4.29 4.35 2a7yA8 GLU 47 HB2 0.02 0.03 -0.22 -0.04 2.09 1.88 2a7yA8 GLU 47 HB3 0.03 0.02 -0.00 -0.04 1.99 2.00 2a7yA8 GLU 47 HG2 -0.08 0.05 -0.03 -0.04 2.34 2.24 2a7yA8 GLU 47 HG3 -0.03 -0.02 -0.08 -0.04 2.34 2.17 2a7yA8 THR 48 H -0.16 0.77 0.41 -0.55 8.28 8.75 2a7yA8 THR 48 HA 0.01 0.09 0.49 -0.75 4.39 4.23 2a7yA8 THR 48 HB 0.17 0.20 -0.12 -0.04 4.32 4.53 2a7yA8 THR 48 HG23 0.27 -0.01 -0.28 -0.04 1.22 1.16 2a7yA8 THR 49 H -0.02 0.17 0.13 -0.55 8.28 8.01 2a7yA8 THR 49 HA -0.15 0.17 1.07 -0.75 4.39 4.72 2a7yA8 THR 49 HB -0.12 -0.00 0.16 -0.04 4.32 4.32 2a7yA8 THR 49 HG23 -0.21 0.01 -0.17 -0.04 1.22 0.81 2a7yA8 VAL 50 H -0.19 0.44 0.32 -0.55 8.24 8.26 2a7yA8 VAL 50 HA -0.10 0.26 0.63 -0.75 4.13 4.16 2a7yA8 VAL 50 HB -0.09 -0.03 -0.14 -0.04 2.12 1.82 2a7yA8 VAL 50 HG13 -0.09 -0.01 -0.17 -0.04 0.97 0.66 2a7yA8 VAL 50 HG23 0.29 0.03 -0.26 -0.04 0.95 0.96 2a7yA8 TYR 51 H 0.10 0.28 0.07 -0.55 8.29 8.19 2a7yA8 TYR 51 HA 0.12 0.12 0.91 -0.75 4.56 4.96 2a7yA8 TYR 51 HB2 0.08 0.04 0.16 -0.04 3.06 3.30 2a7yA8 TYR 51 HB3 0.07 -0.01 0.03 -0.04 2.98 3.03 2a7yA8 TYR 51 HD2 0.05 -0.01 -0.01 -0.04 7.15 7.14 2a7yA8 TYR 51 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.78 2a7yA8 PRO 52 HA 0.15 0.11 0.34 -0.51 4.44 4.53 2a7yA8 PRO 52 HB2 0.10 0.03 -0.21 -0.04 2.28 2.16 2a7yA8 PRO 52 HB3 0.08 0.07 -0.14 -0.04 2.02 1.99 2a7yA8 PRO 52 HG2 0.11 0.05 -0.09 -0.04 2.03 2.05 2a7yA8 PRO 52 HG3 0.06 0.02 -0.17 -0.04 2.03 1.90 2a7yA8 PRO 52 HD2 0.26 0.04 0.12 -0.04 3.68 4.06 2a7yA8 PRO 52 HD3 0.22 0.29 -0.06 -0.04 3.65 4.05 2a7yA8 GLY 53 H 0.16 0.12 -0.08 -0.55 8.43 8.08 2a7yA8 GLY 53 HA2 0.10 0.02 0.30 -0.51 4.01 3.92 2a7yA8 GLY 53 HA3 0.09 0.20 0.83 -0.51 4.01 4.61 2a7yA8 SER 54 H 0.07 0.32 0.03 -0.55 8.46 8.34 2a7yA8 SER 54 HA 0.06 0.23 0.89 -0.75 4.49 4.91 2a7yA8 SER 54 HB2 0.04 -0.02 -0.09 -0.04 3.95 3.84 2a7yA8 SER 54 HB3 0.04 -0.03 0.03 -0.04 3.93 3.93 2a7yA8 ASP 55 H 0.04 0.22 0.08 -0.55 8.40 8.20 2a7yA8 ASP 55 HA 0.03 0.07 0.19 -0.75 4.63 4.17 2a7yA8 ASP 55 HB2 0.05 -0.04 0.02 -0.04 2.71 2.70 2a7yA8 ASP 55 HB3 0.05 0.09 -0.01 -0.04 2.70 2.78 2a7yA8 ALA 56 H 0.03 -0.03 -0.38 -0.55 8.40 7.48 2a7yA8 ALA 56 HA 0.00 0.74 0.56 -0.75 4.34 4.88 2a7yA8 ALA 56 HB3 -0.02 -0.03 -0.10 -0.04 1.41 1.22 2a7yA8 VAL 57 H -0.04 0.34 0.32 -0.55 8.24 8.32 2a7yA8 VAL 57 HA -0.09 0.13 0.51 -0.75 4.13 3.92 2a7yA8 VAL 57 HB -0.04 0.06 -0.28 -0.04 2.12 1.82 2a7yA8 VAL 57 HG13 -0.06 0.02 -0.24 -0.04 0.97 0.65 2a7yA8 VAL 57 HG23 -0.10 -0.07 0.12 -0.04 0.95 0.85 2a7yA8 VAL 58 H -0.12 0.17 0.16 -0.55 8.24 7.89 2a7yA8 VAL 58 HA -0.11 0.50 1.09 -0.75 4.13 4.87 2a7yA8 VAL 58 HB -0.09 0.00 0.04 -0.04 2.12 2.02 2a7yA8 VAL 58 HG13 -0.12 -0.01 -0.03 -0.04 0.97 0.77 2a7yA8 VAL 58 HG23 -0.16 -0.01 0.15 -0.04 0.95 0.89 2a7yA8 VAL 59 H -0.08 0.63 0.24 -0.55 8.24 8.49 2a7yA8 VAL 59 HA -0.08 0.19 0.82 -0.75 4.13 4.31 2a7yA8 VAL 59 HB -0.12 -0.14 0.09 -0.04 2.12 1.91 2a7yA8 VAL 59 HG13 -0.20 0.02 -0.15 -0.04 0.97 0.60 2a7yA8 VAL 59 HG23 -0.44 0.02 -0.30 -0.04 0.95 0.19 2a7yA8 THR 60 H 0.01 0.09 0.13 -0.55 8.28 7.97 2a7yA8 THR 60 HA 0.18 0.29 0.92 -0.75 4.39 5.03 2a7yA8 THR 60 HB 0.07 -0.16 0.22 -0.04 4.32 4.41 2a7yA8 THR 60 HG23 0.02 0.06 -0.04 -0.04 1.22 1.21 2a7yA8 ALA 61 H 0.15 0.24 0.16 -0.55 8.40 8.40 2a7yA8 ALA 61 HA 0.15 0.09 0.26 -0.75 4.34 4.08 2a7yA8 ALA 61 HB3 0.11 0.04 0.12 -0.04 1.41 1.65 2a7yA8 THR 62 H 0.06 0.11 -0.10 -0.55 8.28 7.79 2a7yA8 THR 62 HA 0.04 0.10 0.26 -0.75 4.39 4.04 2a7yA8 THR 62 HB 0.03 0.07 -0.04 -0.04 4.32 4.34 2a7yA8 THR 62 HG23 0.03 0.02 0.04 -0.04 1.22 1.27 2a7yA8 GLU 63 H 0.03 0.07 -0.18 -0.55 8.60 7.97 2a7yA8 GLU 63 HA 0.10 0.08 0.38 -0.75 4.29 4.09 2a7yA8 GLU 63 HB2 -0.02 0.03 0.04 -0.04 2.09 2.09 2a7yA8 GLU 63 HB3 0.14 0.09 0.00 -0.04 1.99 2.18 2a7yA8 GLU 63 HG2 0.05 -0.11 0.04 -0.04 2.34 2.29 2a7yA8 GLU 63 HG3 0.04 0.03 0.05 -0.04 2.34 2.41 2a7yA8 HIS 64 H -0.04 0.26 -0.68 -0.55 8.41 7.41 2a7yA8 HIS 64 HA -0.08 0.02 0.16 -0.75 4.63 3.98 2a7yA8 HIS 64 HB2 -1.65 -0.07 -0.09 -0.04 3.26 1.40 2a7yA8 HIS 64 HB3 -1.11 0.14 0.04 -0.04 3.20 2.22 2a7yA8 HIS 64 HD2 -0.18 0.26 0.13 -0.04 6.97 7.14 2a7yA8 HIS 64 HE1 0.08 -0.17 -0.06 -0.04 7.75 7.56 2a7yA8 ALA 65 H -0.27 0.37 -0.12 -0.55 8.40 7.83 2a7yA8 ALA 65 HA -0.84 -0.01 0.11 -0.75 4.34 2.85 2a7yA8 ALA 65 HB3 -0.17 0.02 0.14 -0.04 1.41 1.36 2a7yA8 GLU 66 H -0.11 0.22 0.02 -0.55 8.60 8.18 2a7yA8 GLU 66 HA -0.08 0.09 0.36 -0.75 4.29 3.90 2a7yA8 GLU 66 HB2 -0.07 0.04 0.02 -0.04 2.09 2.04 2a7yA8 GLU 66 HB3 -0.06 0.04 0.11 -0.04 1.99 2.05 2a7yA8 GLU 66 HG2 -0.05 -0.00 0.13 -0.04 2.34 2.37 2a7yA8 GLU 66 HG3 -0.04 0.01 0.08 -0.04 2.34 2.35 2a7yA8 ALA 67 H -0.09 0.30 -0.11 -0.55 8.40 7.96 2a7yA8 ALA 67 HA -0.16 0.04 0.38 -0.75 4.34 3.85 2a7yA8 ALA 67 HB3 -0.52 0.03 0.07 -0.04 1.41 0.94 2a7yA8 GLU 68 H -0.06 0.50 -0.39 -0.55 8.60 8.10 2a7yA8 GLU 68 HA 0.21 0.28 0.77 -0.75 4.29 4.80 2a7yA8 GLU 68 HB2 0.12 0.07 -0.03 -0.04 2.09 2.20 2a7yA8 GLU 68 HB3 -0.01 0.06 0.04 -0.04 1.99 2.04 2a7yA8 GLU 68 HG2 0.37 -0.12 -0.09 -0.04 2.34 2.45 2a7yA8 GLU 68 HG3 0.49 0.41 0.18 -0.04 2.34 3.37 2a7yA8 LYS 69 H -0.04 0.52 0.03 -0.55 8.42 8.37 2a7yA8 LYS 69 HA -0.03 0.04 0.54 -0.75 4.32 4.11 2a7yA8 LYS 69 HB2 -0.04 0.04 0.13 -0.04 1.87 1.96 2a7yA8 LYS 69 HB3 -0.06 0.15 0.22 -0.04 1.79 2.07 2a7yA8 LYS 69 HG2 -0.06 -0.02 -0.21 -0.04 1.46 1.13 2a7yA8 LYS 69 HG3 -0.04 0.01 0.03 -0.04 1.46 1.41 2a7yA8 LYS 69 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 2a7yA8 LYS 69 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 2a7yA8 LYS 69 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2a7yA8 LYS 69 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2a7yA8 ARG 70 H -0.07 0.44 -0.12 -0.55 8.46 8.16 2a7yA8 ARG 70 HA -0.09 0.10 0.39 -0.75 4.34 3.98 2a7yA8 ARG 70 HB2 -0.08 0.07 0.13 -0.04 1.90 1.98 2a7yA8 ARG 70 HB3 -0.10 0.02 0.12 -0.04 1.80 1.79 2a7yA8 ARG 70 HG2 -0.08 -0.03 0.06 -0.04 1.67 1.59 2a7yA8 ARG 70 HG3 -0.08 0.00 0.15 -0.04 1.67 1.69 2a7yA8 ARG 70 HD2 -0.08 -0.02 0.02 -0.04 3.22 3.11 2a7yA8 ARG 70 HD3 -0.07 0.02 0.03 -0.04 3.22 3.16 2a7yA8 ALA 71 H -0.04 0.15 -0.77 -0.55 8.40 7.18 2a7yA8 ALA 71 HA -0.03 -0.05 0.73 -0.75 4.34 4.24 2a7yA8 ALA 71 HB3 0.31 -0.01 0.22 -0.04 1.41 1.88 2a7yA8 ALA 72 H -0.30 0.66 0.04 -0.55 8.40 8.26 2a7yA8 ALA 72 HA -1.63 -0.01 0.44 -0.75 4.34 2.39 2a7yA8 ALA 72 HB3 -0.56 0.02 0.09 -0.04 1.41 0.92 2a7yA8 ALA 73 H -0.24 0.21 -0.54 -0.55 8.40 7.28 2a7yA8 ALA 73 HA -0.15 0.13 0.52 -0.75 4.34 4.08 2a7yA8 ALA 73 HB3 -0.12 0.01 0.04 -0.04 1.41 1.30 2a7yA8 ARG 74 H -0.13 0.46 -0.03 -0.55 8.46 8.21 2a7yA8 ARG 74 HA -0.08 0.11 0.49 -0.75 4.34 4.10 2a7yA8 ARG 74 HB2 -0.07 0.01 0.17 -0.04 1.90 1.97 2a7yA8 ARG 74 HB3 -0.04 -0.12 0.28 -0.04 1.80 1.89 2a7yA8 ARG 74 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.58 2a7yA8 ARG 74 HG3 -0.00 0.04 -0.18 -0.04 1.67 1.49 2a7yA8 ARG 74 HD2 -0.07 0.04 0.05 -0.04 3.22 3.20 2a7yA8 ARG 74 HD3 -0.06 -0.03 0.02 -0.04 3.22 3.10 2a7yA8 ALA 75 H -0.04 0.14 0.21 -0.55 8.40 8.17 2a7yA8 ALA 75 HA 0.10 0.09 0.35 -0.75 4.34 4.13 2a7yA8 ALA 75 HB3 0.23 -0.00 0.02 -0.04 1.41 1.62 2a7yA8 GLY 76 H -0.29 0.66 -0.11 -0.55 8.43 8.15 2a7yA8 GLY 76 HA2 0.12 0.09 0.21 -0.51 4.01 3.92 2a7yA8 GLY 76 HA3 -0.43 0.01 0.18 -0.51 4.01 3.26 2a7yA8 HIS 77 H 0.03 0.16 -1.13 -0.55 8.41 6.92 2a7yA8 HIS 77 HA -0.07 0.03 0.36 -0.75 4.63 4.19 2a7yA8 HIS 77 HB2 -0.08 0.50 0.16 -0.04 3.26 3.80 2a7yA8 HIS 77 HB3 -0.03 0.08 0.05 -0.04 3.20 3.25 2a7yA8 HIS 77 HD2 -0.06 -0.01 0.05 -0.04 6.97 6.90 2a7yA8 HIS 77 HE1 -0.02 -0.06 -0.00 -0.04 7.75 7.63 2a7yA8 ALA 78 H 0.09 0.32 -0.32 -0.55 8.40 7.95 2a7yA8 ALA 78 HA 0.00 0.04 0.51 -0.75 4.34 4.14 2a7yA8 ALA 78 HB3 0.11 -0.01 0.13 -0.04 1.41 1.59 2a7yA8 ALA 79 H 0.14 0.21 -0.03 -0.55 8.40 8.17 2a7yA8 ALA 79 HA 0.08 0.16 0.78 -0.75 4.34 4.60 2a7yA8 ALA 79 HB3 0.26 -0.01 -0.03 -0.04 1.41 1.59 2a7yA8 THR 80 H 0.08 0.30 0.01 -0.55 8.28 8.12 2a7yA8 THR 80 HA 0.19 0.10 0.29 -0.75 4.39 4.22 2a7yA8 THR 80 HB 0.14 0.11 -0.14 -0.04 4.32 4.39 2a7yA8 THR 80 HG23 -0.04 0.03 -0.05 -0.04 1.22 1.12