============================================================================= 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 10.760 -3.382 3.245 -99.200 -91.000 TYR 8 0.840 -5.406 -9.879 -2.205 -99.200 -91.000 HIS 19 0.900 -7.927 0.642 -3.481 -99.200 -91.000 HIS 22 0.900 -6.102 -5.844 -5.967 -99.200 -91.000 TYR 37 0.840 6.588 -6.347 -6.089 -99.200 -91.000 TRP 41 1.040 -3.918 -11.350 -13.699 -99.200 -91.000 TRP6 41 1.020 -3.301 -9.218 -12.892 -99.200 -91.000 HIS 46 0.900 -5.609 -17.910 -15.692 -99.200 -91.000 TYR 51 0.840 8.029 -5.673 -15.001 -99.200 -91.000 HIS 64 0.900 -10.296 -10.458 -2.772 -99.200 -91.000 HIS 77 0.900 -3.389 -2.439 -20.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a7yA14 MET 1 H 0.03 0.00 0.11 -0.55 8.47 8.07 2a7yA14 MET 1 HA 0.08 -0.14 0.23 -0.75 4.52 3.94 2a7yA14 MET 1 HB2 0.05 -0.08 0.10 -0.04 2.15 2.18 2a7yA14 MET 1 HB3 0.04 0.23 0.08 -0.04 2.03 2.34 2a7yA14 MET 1 HG2 0.08 0.06 -0.16 -0.04 2.63 2.57 2a7yA14 MET 1 HG3 0.06 -0.04 0.02 -0.04 2.56 2.56 2a7yA14 MET 1 HE3 -0.01 -0.03 -0.26 -0.04 2.10 1.76 2a7yA14 HIS 2 H 0.14 0.15 0.15 -0.55 8.41 8.31 2a7yA14 HIS 2 HA 0.06 0.13 0.53 -0.75 4.63 4.60 2a7yA14 HIS 2 HB2 0.02 -0.06 -0.02 -0.04 3.26 3.16 2a7yA14 HIS 2 HB3 0.02 -0.01 0.03 -0.04 3.20 3.21 2a7yA14 HIS 2 HD2 0.02 -0.10 -0.29 -0.04 6.97 6.56 2a7yA14 HIS 2 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.69 2a7yA14 ALA 3 H 0.15 0.26 0.11 -0.55 8.40 8.37 2a7yA14 ALA 3 HA 0.00 0.17 0.82 -0.75 4.34 4.57 2a7yA14 ALA 3 HB3 -0.01 0.01 -0.20 -0.04 1.41 1.18 2a7yA14 LYS 4 H -0.04 0.23 0.10 -0.55 8.42 8.16 2a7yA14 LYS 4 HA 0.00 0.16 0.77 -0.75 4.32 4.49 2a7yA14 LYS 4 HB2 0.01 0.01 -0.23 -0.04 1.87 1.62 2a7yA14 LYS 4 HB3 -0.01 -0.02 -0.09 -0.04 1.79 1.63 2a7yA14 LYS 4 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.34 2a7yA14 LYS 4 HG3 -0.02 0.24 0.00 -0.04 1.46 1.65 2a7yA14 LYS 4 HD2 0.00 -0.05 0.16 -0.04 1.69 1.76 2a7yA14 LYS 4 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 2a7yA14 LYS 4 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2a7yA14 LYS 4 HE3 -0.01 0.03 0.05 -0.04 2.99 3.01 2a7yA14 VAL 5 H -0.03 0.14 0.08 -0.55 8.24 7.89 2a7yA14 VAL 5 HA -0.09 0.27 0.70 -0.75 4.13 4.25 2a7yA14 VAL 5 HB -0.05 -0.07 -0.14 -0.04 2.12 1.83 2a7yA14 VAL 5 HG13 -0.03 0.00 0.02 -0.04 0.97 0.92 2a7yA14 VAL 5 HG23 -0.07 0.04 0.02 -0.04 0.95 0.90 2a7yA14 GLY 6 H -0.14 0.52 0.33 -0.55 8.43 8.60 2a7yA14 GLY 6 HA2 -0.11 -0.01 0.34 -0.51 4.01 3.72 2a7yA14 GLY 6 HA3 -0.06 0.15 0.83 -0.51 4.01 4.41 2a7yA14 ASP 7 H -0.18 0.17 0.17 -0.55 8.40 8.01 2a7yA14 ASP 7 HA 0.03 0.14 0.79 -0.75 4.63 4.83 2a7yA14 ASP 7 HB2 -0.07 0.33 -0.02 -0.04 2.71 2.91 2a7yA14 ASP 7 HB3 -0.01 -0.03 0.21 -0.04 2.70 2.83 2a7yA14 TYR 8 H 0.12 0.45 0.37 -0.55 8.29 8.68 2a7yA14 TYR 8 HA -0.11 0.07 1.05 -0.75 4.56 4.81 2a7yA14 TYR 8 HB2 0.10 -0.09 -0.27 -0.04 3.06 2.76 2a7yA14 TYR 8 HB3 0.05 0.09 0.09 -0.04 2.98 3.17 2a7yA14 TYR 8 HD2 -0.03 0.09 -0.22 -0.04 7.15 6.95 2a7yA14 TYR 8 HE2 0.10 -0.06 -0.17 -0.04 6.85 6.69 2a7yA14 LEU 9 H -0.05 0.51 0.28 -0.55 8.37 8.57 2a7yA14 LEU 9 HA 0.02 0.27 1.15 -0.75 4.35 5.04 2a7yA14 LEU 9 HB2 -0.17 -0.04 -0.25 -0.04 1.64 1.14 2a7yA14 LEU 9 HB3 -0.08 -0.17 -0.03 -0.04 1.64 1.32 2a7yA14 LEU 9 HG -0.05 0.36 0.15 -0.04 1.64 2.05 2a7yA14 LEU 9 HD13 -0.27 -0.04 -0.15 -0.04 0.93 0.44 2a7yA14 LEU 9 HD23 0.06 -0.00 -0.35 -0.04 0.89 0.55 2a7yA14 VAL 10 H 0.09 0.46 0.09 -0.55 8.24 8.33 2a7yA14 VAL 10 HA 0.18 0.66 0.74 -0.75 4.13 4.96 2a7yA14 VAL 10 HB 0.17 -0.07 -0.13 -0.04 2.12 2.05 2a7yA14 VAL 10 HG13 0.32 0.04 0.03 -0.04 0.97 1.31 2a7yA14 VAL 10 HG23 0.10 -0.05 -0.31 -0.04 0.95 0.64 2a7yA14 VAL 11 H 0.14 0.83 0.41 -0.55 8.24 9.06 2a7yA14 VAL 11 HA 0.09 0.29 0.64 -0.75 4.13 4.40 2a7yA14 VAL 11 HB 0.08 0.36 -0.01 -0.04 2.12 2.51 2a7yA14 VAL 11 HG13 0.10 -0.09 -0.34 -0.04 0.97 0.60 2a7yA14 VAL 11 HG23 0.09 -0.01 -0.26 -0.04 0.95 0.73 2a7yA14 LYS 12 H 0.06 0.47 0.25 -0.55 8.42 8.64 2a7yA14 LYS 12 HA 0.04 0.03 0.82 -0.75 4.32 4.46 2a7yA14 LYS 12 HB2 0.03 -0.01 -0.00 -0.04 1.87 1.85 2a7yA14 LYS 12 HB3 0.01 -0.08 0.14 -0.04 1.79 1.82 2a7yA14 LYS 12 HG2 -0.01 0.24 -0.04 -0.04 1.46 1.61 2a7yA14 LYS 12 HG3 0.05 0.05 -0.58 -0.04 1.46 0.94 2a7yA14 LYS 12 HD2 0.07 -0.01 -0.14 -0.04 1.69 1.57 2a7yA14 LYS 12 HD3 0.06 0.03 -0.15 -0.04 1.68 1.57 2a7yA14 LYS 12 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2a7yA14 LYS 12 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2a7yA14 GLY 13 H 0.02 0.04 0.13 -0.55 8.43 8.07 2a7yA14 GLY 13 HA2 0.02 0.24 0.82 -0.51 4.01 4.58 2a7yA14 GLY 13 HA3 0.02 0.02 0.30 -0.51 4.01 3.84 2a7yA14 THR 14 H 0.01 0.20 0.14 -0.55 8.28 8.09 2a7yA14 THR 14 HA 0.01 0.17 0.39 -0.75 4.39 4.20 2a7yA14 THR 14 HB 0.01 0.02 0.05 -0.04 4.32 4.36 2a7yA14 THR 14 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 2a7yA14 THR 15 H 0.01 -0.02 -0.37 -0.55 8.28 7.35 2a7yA14 THR 15 HA 0.00 0.16 0.53 -0.75 4.39 4.33 2a7yA14 THR 15 HB -0.00 0.07 0.10 -0.04 4.32 4.45 2a7yA14 THR 15 HG23 0.00 -0.00 -0.02 -0.04 1.22 1.16 2a7yA14 THR 16 H 0.00 0.14 -0.87 -0.55 8.28 7.00 2a7yA14 THR 16 HA -0.01 0.07 0.32 -0.75 4.39 4.02 2a7yA14 THR 16 HB -0.01 0.21 0.34 -0.04 4.32 4.81 2a7yA14 THR 16 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.07 2a7yA14 GLU 17 H -0.01 0.24 0.15 -0.55 8.60 8.44 2a7yA14 GLU 17 HA -0.02 0.23 0.83 -0.75 4.29 4.57 2a7yA14 GLU 17 HB2 0.01 -0.04 0.06 -0.04 2.09 2.07 2a7yA14 GLU 17 HB3 0.01 -0.04 0.12 -0.04 1.99 2.04 2a7yA14 GLU 17 HG2 0.02 0.05 -0.04 -0.04 2.34 2.33 2a7yA14 GLU 17 HG3 -0.00 -0.16 -0.01 -0.04 2.34 2.13 2a7yA14 ARG 18 H -0.05 0.08 0.06 -0.55 8.46 8.00 2a7yA14 ARG 18 HA -0.19 0.21 0.67 -0.75 4.34 4.28 2a7yA14 ARG 18 HB2 -0.09 -0.06 0.16 -0.04 1.90 1.86 2a7yA14 ARG 18 HB3 -0.28 0.02 -0.00 -0.04 1.80 1.50 2a7yA14 ARG 18 HG2 -0.13 0.04 -0.05 -0.04 1.67 1.49 2a7yA14 ARG 18 HG3 -0.07 0.02 -0.10 -0.04 1.67 1.47 2a7yA14 ARG 18 HD2 -0.08 -0.02 -0.02 -0.04 3.22 3.06 2a7yA14 ARG 18 HD3 -0.05 0.03 -0.03 -0.04 3.22 3.12 2a7yA14 HIS 19 H -0.02 0.08 0.00 -0.55 8.41 7.93 2a7yA14 HIS 19 HA 0.02 0.28 0.80 -0.75 4.63 4.98 2a7yA14 HIS 19 HB2 -0.04 -0.08 0.10 -0.04 3.26 3.20 2a7yA14 HIS 19 HB3 -0.04 0.01 0.01 -0.04 3.20 3.14 2a7yA14 HIS 19 HD2 -0.05 -0.06 -0.07 -0.04 6.97 6.75 2a7yA14 HIS 19 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67 2a7yA14 ASP 20 H 0.11 0.57 0.16 -0.55 8.40 8.69 2a7yA14 ASP 20 HA 0.09 0.11 0.94 -0.75 4.63 5.00 2a7yA14 ASP 20 HB2 0.06 0.05 0.01 -0.04 2.71 2.79 2a7yA14 ASP 20 HB3 0.07 0.04 -0.00 -0.04 2.70 2.76 2a7yA14 GLN 21 H 0.10 0.15 0.19 -0.55 8.47 8.36 2a7yA14 GLN 21 HA 0.17 0.06 0.39 -0.75 4.36 4.22 2a7yA14 GLN 21 HB2 0.13 0.13 0.05 -0.04 2.15 2.42 2a7yA14 GLN 21 HB3 0.16 -0.05 -0.01 -0.04 2.02 2.08 2a7yA14 GLN 21 HG2 0.13 0.27 0.01 -0.04 2.40 2.76 2a7yA14 GLN 21 HG3 0.16 -0.04 0.07 -0.04 2.39 2.54 2a7yA14 GLN 21 HE21 0.09 0.07 -0.19 -0.04 6.97 6.90 2a7yA14 GLN 21 HE22 0.08 -0.06 -0.16 -0.04 7.69 7.50 2a7yA14 HIS 22 H 0.27 0.18 -0.33 -0.55 8.41 7.99 2a7yA14 HIS 22 HA 0.15 0.70 1.06 -0.75 4.63 5.78 2a7yA14 HIS 22 HB2 0.07 -0.02 -0.33 -0.04 3.26 2.95 2a7yA14 HIS 22 HB3 0.09 0.09 -0.17 -0.04 3.20 3.17 2a7yA14 HIS 22 HD2 0.12 -0.08 -0.33 -0.04 6.97 6.63 2a7yA14 HIS 22 HE1 -0.03 -0.10 -0.22 -0.04 7.75 7.35 2a7yA14 ALA 23 H -0.24 0.42 0.28 -0.55 8.40 8.32 2a7yA14 ALA 23 HA 0.14 0.17 0.82 -0.75 4.34 4.72 2a7yA14 ALA 23 HB3 -0.18 -0.02 -0.16 -0.04 1.41 1.01 2a7yA14 GLU 24 H -0.19 0.23 0.22 -0.55 8.60 8.32 2a7yA14 GLU 24 HA -0.45 0.18 1.08 -0.75 4.29 4.34 2a7yA14 GLU 24 HB2 -0.05 -0.05 -0.03 -0.04 2.09 1.92 2a7yA14 GLU 24 HB3 -0.10 0.15 0.25 -0.04 1.99 2.25 2a7yA14 GLU 24 HG2 -0.35 -0.02 -0.34 -0.04 2.34 1.59 2a7yA14 GLU 24 HG3 -1.11 0.07 -0.07 -0.04 2.34 1.19 2a7yA14 ILE 25 H -0.32 0.63 0.27 -0.55 8.25 8.28 2a7yA14 ILE 25 HA -0.19 0.03 0.44 -0.75 4.18 3.71 2a7yA14 ILE 25 HB -0.17 0.09 0.17 -0.04 1.89 1.93 2a7yA14 ILE 25 HG12 -0.27 -0.05 -0.20 -0.04 1.49 0.93 2a7yA14 ILE 25 HG13 -0.22 -0.03 -0.18 -0.04 1.21 0.74 2a7yA14 ILE 25 HG23 -0.12 -0.02 -0.23 -0.04 0.93 0.52 2a7yA14 ILE 25 HD13 -0.29 0.03 -0.16 -0.04 0.88 0.42 2a7yA14 ILE 26 H -0.15 0.27 0.49 -0.55 8.25 8.31 2a7yA14 ILE 26 HA -0.11 0.09 0.97 -0.75 4.18 4.38 2a7yA14 ILE 26 HB -0.08 0.02 0.10 -0.04 1.89 1.89 2a7yA14 ILE 26 HG12 -0.10 0.01 -0.06 -0.04 1.49 1.30 2a7yA14 ILE 26 HG13 -0.14 0.01 0.15 -0.04 1.21 1.19 2a7yA14 ILE 26 HG23 -0.11 -0.00 -0.08 -0.04 0.93 0.69 2a7yA14 ILE 26 HD13 -0.09 0.04 -0.22 -0.04 0.88 0.56 2a7yA14 GLU 27 H -0.09 0.28 0.29 -0.55 8.60 8.53 2a7yA14 GLU 27 HA -0.04 0.14 0.69 -0.75 4.29 4.32 2a7yA14 GLU 27 HB2 -0.07 -0.01 -0.18 -0.04 2.09 1.80 2a7yA14 GLU 27 HB3 -0.05 -0.07 0.03 -0.04 1.99 1.85 2a7yA14 GLU 27 HG2 -0.04 0.00 -0.06 -0.04 2.34 2.20 2a7yA14 GLU 27 HG3 -0.03 -0.06 -0.06 -0.04 2.34 2.15 2a7yA14 VAL 28 H -0.01 0.24 -0.01 -0.55 8.24 7.91 2a7yA14 VAL 28 HA 0.10 0.14 0.85 -0.75 4.13 4.47 2a7yA14 VAL 28 HB 0.02 0.03 0.07 -0.04 2.12 2.19 2a7yA14 VAL 28 HG13 0.10 0.03 -0.25 -0.04 0.97 0.80 2a7yA14 VAL 28 HG23 -0.02 -0.03 -0.50 -0.04 0.95 0.36 2a7yA14 ARG 29 H 0.03 0.21 0.03 -0.55 8.46 8.18 2a7yA14 ARG 29 HA -0.01 0.17 0.93 -0.75 4.34 4.68 2a7yA14 ARG 29 HB2 -0.03 -0.04 -0.02 -0.04 1.90 1.76 2a7yA14 ARG 29 HB3 -0.06 0.08 0.16 -0.04 1.80 1.95 2a7yA14 ARG 29 HG2 -0.03 -0.01 -0.05 -0.04 1.67 1.54 2a7yA14 ARG 29 HG3 -0.03 -0.00 -0.01 -0.04 1.67 1.59 2a7yA14 ARG 29 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 2a7yA14 ARG 29 HD3 -0.04 0.00 -0.01 -0.04 3.22 3.12 2a7yA14 SER 30 H 0.01 0.33 -0.17 -0.55 8.46 8.08 2a7yA14 SER 30 HA -0.05 0.14 0.78 -0.75 4.49 4.61 2a7yA14 SER 30 HB2 0.08 0.03 -0.01 -0.04 3.95 4.01 2a7yA14 SER 30 HB3 -0.00 -0.38 0.11 -0.04 3.93 3.62 2a7yA14 ALA 31 H -0.02 0.21 0.12 -0.55 8.40 8.15 2a7yA14 ALA 31 HA 0.01 0.23 0.86 -0.75 4.34 4.68 2a7yA14 ALA 31 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2a7yA14 ASP 32 H -0.04 -0.07 0.07 -0.55 8.40 7.81 2a7yA14 ASP 32 HA -0.05 0.19 0.66 -0.75 4.63 4.68 2a7yA14 ASP 32 HB2 -0.06 -0.04 0.09 -0.04 2.71 2.66 2a7yA14 ASP 32 HB3 -0.05 0.07 -0.02 -0.04 2.70 2.65 2a7yA14 GLY 33 H -0.06 -0.14 -0.02 -0.55 8.43 7.67 2a7yA14 GLY 33 HA2 -0.03 -0.11 0.21 -0.51 4.01 3.58 2a7yA14 GLY 33 HA3 -0.30 0.50 0.92 -0.51 4.01 4.62 2a7yA14 SER 34 H -0.06 0.05 0.14 -0.55 8.46 8.04 2a7yA14 SER 34 HA 0.08 0.12 0.55 -0.75 4.49 4.48 2a7yA14 SER 34 HB2 -0.06 -0.05 -0.07 -0.04 3.95 3.73 2a7yA14 SER 34 HB3 -0.02 0.02 0.09 -0.04 3.93 3.98 2a7yA14 PRO 35 HA -0.89 0.01 0.28 -0.51 4.44 3.33 2a7yA14 PRO 35 HB2 0.12 0.07 0.01 -0.04 2.28 2.44 2a7yA14 PRO 35 HB3 0.07 -0.04 0.16 -0.04 2.02 2.16 2a7yA14 PRO 35 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 2a7yA14 PRO 35 HG3 0.09 0.00 0.08 -0.04 2.03 2.16 2a7yA14 PRO 35 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 2a7yA14 PRO 35 HD3 0.14 0.11 0.12 -0.04 3.65 3.98 2a7yA14 PRO 36 HA -0.16 0.06 0.44 -0.51 4.44 4.26 2a7yA14 PRO 36 HB2 -0.26 0.07 0.10 -0.04 2.28 2.14 2a7yA14 PRO 36 HB3 -0.09 0.01 0.07 -0.04 2.02 1.97 2a7yA14 PRO 36 HG2 -0.10 0.01 0.00 -0.04 2.03 1.91 2a7yA14 PRO 36 HG3 0.04 0.01 0.06 -0.04 2.03 2.09 2a7yA14 PRO 36 HD2 -0.10 0.10 0.25 -0.04 3.68 3.90 2a7yA14 PRO 36 HD3 0.02 0.07 0.28 -0.04 3.65 3.97 2a7yA14 TYR 37 H -0.18 0.48 0.30 -0.55 8.29 8.34 2a7yA14 TYR 37 HA -0.09 0.12 0.77 -0.75 4.56 4.61 2a7yA14 TYR 37 HB2 -0.12 -0.05 -0.14 -0.04 3.06 2.71 2a7yA14 TYR 37 HB3 -0.10 0.01 0.03 -0.04 2.98 2.87 2a7yA14 TYR 37 HD2 -0.04 -0.05 -0.12 -0.04 7.15 6.89 2a7yA14 TYR 37 HE2 -0.01 -0.04 -0.23 -0.04 6.85 6.54 2a7yA14 VAL 38 H 0.04 0.48 0.21 -0.55 8.24 8.42 2a7yA14 VAL 38 HA -0.13 0.18 1.16 -0.75 4.13 4.59 2a7yA14 VAL 38 HB -0.06 -0.10 0.03 -0.04 2.12 1.95 2a7yA14 VAL 38 HG13 -0.09 0.04 -0.07 -0.04 0.97 0.80 2a7yA14 VAL 38 HG23 -0.08 -0.01 -0.21 -0.04 0.95 0.62 2a7yA14 VAL 39 H -0.21 0.86 0.40 -0.55 8.24 8.73 2a7yA14 VAL 39 HA -0.20 0.09 0.68 -0.75 4.13 3.95 2a7yA14 VAL 39 HB -0.25 -0.01 -0.29 -0.04 2.12 1.52 2a7yA14 VAL 39 HG13 -0.68 -0.01 -0.31 -0.04 0.97 -0.08 2a7yA14 VAL 39 HG23 -0.23 -0.00 -0.36 -0.04 0.95 0.32 2a7yA14 ARG 40 H -0.28 0.23 0.29 -0.55 8.46 8.14 2a7yA14 ARG 40 HA -0.24 0.25 1.27 -0.75 4.34 4.86 2a7yA14 ARG 40 HB2 -0.12 -0.03 -0.09 -0.04 1.90 1.62 2a7yA14 ARG 40 HB3 -0.11 -0.02 0.18 -0.04 1.80 1.81 2a7yA14 ARG 40 HG2 0.04 -0.02 -0.30 -0.04 1.67 1.34 2a7yA14 ARG 40 HG3 -0.03 0.17 -0.00 -0.04 1.67 1.77 2a7yA14 ARG 40 HD2 -0.05 -0.03 -0.07 -0.04 3.22 3.03 2a7yA14 ARG 40 HD3 -0.03 -0.08 -0.08 -0.04 3.22 2.99 2a7yA14 TRP 41 H -0.21 0.32 0.08 -0.55 7.97 7.61 2a7yA14 TRP 41 HA 0.04 0.06 0.86 -0.75 4.62 4.83 2a7yA14 TRP 41 HB2 0.09 -0.05 0.16 -0.04 3.23 3.39 2a7yA14 TRP 41 HB3 0.06 0.02 0.03 -0.04 3.23 3.30 2a7yA14 TRP 41 HD1 0.02 0.00 -0.10 -0.04 7.22 7.11 2a7yA14 TRP 41 HE1 -0.00 0.08 -0.08 -0.04 10.20 10.16 2a7yA14 TRP 41 HE3 0.03 -0.03 0.20 -0.04 7.59 7.74 2a7yA14 TRP 41 HZ2 0.01 0.03 -0.05 -0.04 7.44 7.39 2a7yA14 TRP 41 HZ3 0.01 0.30 -0.10 -0.04 7.13 7.29 2a7yA14 TRP 41 HH2 0.02 -0.06 -0.10 -0.04 7.19 7.01 2a7yA14 LEU 42 H 0.37 0.16 0.13 -0.55 8.37 8.48 2a7yA14 LEU 42 HA 0.17 0.11 -0.09 -0.75 4.35 3.78 2a7yA14 LEU 42 HB2 0.53 0.01 0.07 -0.04 1.64 2.21 2a7yA14 LEU 42 HB3 0.46 0.05 0.01 -0.04 1.64 2.12 2a7yA14 LEU 42 HG 0.35 -0.09 0.15 -0.04 1.64 2.01 2a7yA14 LEU 42 HD13 0.38 0.00 -0.01 -0.04 0.93 1.27 2a7yA14 LEU 42 HD23 0.30 0.08 -0.18 -0.04 0.89 1.05 2a7yA14 VAL 43 H 0.22 0.11 0.08 -0.55 8.24 8.09 2a7yA14 VAL 43 HA 0.17 0.12 0.35 -0.75 4.13 4.01 2a7yA14 VAL 43 HB 0.05 0.07 -0.05 -0.04 2.12 2.14 2a7yA14 VAL 43 HG13 0.27 0.00 0.01 -0.04 0.97 1.21 2a7yA14 VAL 43 HG23 -0.09 -0.02 0.02 -0.04 0.95 0.82 2a7yA14 ASN 44 H 0.15 -0.10 -0.51 -0.55 8.53 7.52 2a7yA14 ASN 44 HA 0.09 0.07 0.52 -0.75 4.76 4.69 2a7yA14 ASN 44 HB2 0.22 -0.08 -0.13 -0.04 2.88 2.84 2a7yA14 ASN 44 HB3 0.16 0.05 -0.13 -0.04 2.79 2.82 2a7yA14 ASN 44 HD21 0.10 -0.15 -0.14 -0.04 7.03 6.79 2a7yA14 ASN 44 HD22 -0.00 0.04 -0.12 -0.04 7.74 7.61 2a7yA14 GLY 45 H 0.20 0.55 0.03 -0.55 8.43 8.67 2a7yA14 GLY 45 HA2 0.08 0.04 0.30 -0.51 4.01 3.92 2a7yA14 GLY 45 HA3 0.07 0.16 0.83 -0.51 4.01 4.56 2a7yA14 HIS 46 H 0.24 0.35 0.29 -0.55 8.41 8.75 2a7yA14 HIS 46 HA 0.06 0.20 0.65 -0.75 4.63 4.78 2a7yA14 HIS 46 HB2 0.28 -0.06 -0.04 -0.04 3.26 3.40 2a7yA14 HIS 46 HB3 0.19 -0.01 0.02 -0.04 3.20 3.36 2a7yA14 HIS 46 HD2 0.07 -0.01 0.09 -0.04 6.97 7.08 2a7yA14 HIS 46 HE1 0.05 -0.01 -0.02 -0.04 7.75 7.72 2a7yA14 GLU 47 H 0.11 0.26 0.20 -0.55 8.60 8.63 2a7yA14 GLU 47 HA -0.19 0.14 1.26 -0.75 4.29 4.75 2a7yA14 GLU 47 HB2 -0.05 -0.02 0.08 -0.04 2.09 2.06 2a7yA14 GLU 47 HB3 -0.10 0.08 0.07 -0.04 1.99 2.00 2a7yA14 GLU 47 HG2 -0.07 -0.00 -0.09 -0.04 2.34 2.14 2a7yA14 GLU 47 HG3 -0.08 0.06 -0.16 -0.04 2.34 2.12 2a7yA14 THR 48 H -0.32 0.64 0.31 -0.55 8.28 8.37 2a7yA14 THR 48 HA -0.11 0.22 0.82 -0.75 4.39 4.57 2a7yA14 THR 48 HB -0.18 0.06 -0.20 -0.04 4.32 3.95 2a7yA14 THR 48 HG23 -0.86 -0.03 -0.26 -0.04 1.22 0.03 2a7yA14 THR 49 H -0.14 0.27 0.11 -0.55 8.28 7.98 2a7yA14 THR 49 HA -0.19 0.14 0.97 -0.75 4.39 4.56 2a7yA14 THR 49 HB -0.12 -0.00 0.17 -0.04 4.32 4.32 2a7yA14 THR 49 HG23 -0.17 0.04 -0.03 -0.04 1.22 1.01 2a7yA14 VAL 50 H -0.25 0.38 0.18 -0.55 8.24 8.00 2a7yA14 VAL 50 HA -0.34 0.26 0.82 -0.75 4.13 4.12 2a7yA14 VAL 50 HB 0.00 0.00 -0.09 -0.04 2.12 2.00 2a7yA14 VAL 50 HG13 -0.05 -0.01 -0.31 -0.04 0.97 0.56 2a7yA14 VAL 50 HG23 -0.16 -0.02 -0.31 -0.04 0.95 0.42 2a7yA14 TYR 51 H 0.06 0.29 0.04 -0.55 8.29 8.12 2a7yA14 TYR 51 HA 0.07 0.11 0.76 -0.75 4.56 4.74 2a7yA14 TYR 51 HB2 0.03 0.05 0.04 -0.04 3.06 3.14 2a7yA14 TYR 51 HB3 0.02 0.01 0.01 -0.04 2.98 2.98 2a7yA14 TYR 51 HD2 -0.02 0.00 -0.02 -0.04 7.15 7.07 2a7yA14 TYR 51 HE2 -0.02 0.03 -0.04 -0.04 6.85 6.78 2a7yA14 PRO 52 HA 0.15 0.04 0.27 -0.51 4.44 4.39 2a7yA14 PRO 52 HB2 0.12 0.12 -0.11 -0.04 2.28 2.37 2a7yA14 PRO 52 HB3 0.11 0.01 -0.08 -0.04 2.02 2.02 2a7yA14 PRO 52 HG2 0.18 0.02 0.11 -0.04 2.03 2.29 2a7yA14 PRO 52 HG3 0.22 0.07 -0.02 -0.04 2.03 2.25 2a7yA14 PRO 52 HD2 0.24 0.11 0.17 -0.04 3.68 4.16 2a7yA14 PRO 52 HD3 0.27 0.09 -0.03 -0.04 3.65 3.93 2a7yA14 GLY 53 H 0.13 0.16 0.02 -0.55 8.43 8.20 2a7yA14 GLY 53 HA2 0.08 0.02 0.19 -0.51 4.01 3.78 2a7yA14 GLY 53 HA3 0.08 0.19 0.82 -0.51 4.01 4.59 2a7yA14 SER 54 H 0.06 0.14 0.09 -0.55 8.46 8.20 2a7yA14 SER 54 HA 0.04 0.08 0.58 -0.75 4.49 4.44 2a7yA14 SER 54 HB2 0.04 0.03 0.08 -0.04 3.95 4.06 2a7yA14 SER 54 HB3 0.03 -0.01 0.09 -0.04 3.93 4.00 2a7yA14 ASP 55 H 0.04 0.09 0.18 -0.55 8.40 8.16 2a7yA14 ASP 55 HA 0.04 0.03 0.39 -0.75 4.63 4.34 2a7yA14 ASP 55 HB2 0.03 -0.05 -0.02 -0.04 2.71 2.63 2a7yA14 ASP 55 HB3 0.04 0.01 0.32 -0.04 2.70 3.02 2a7yA14 ALA 56 H 0.06 0.04 0.03 -0.55 8.40 7.98 2a7yA14 ALA 56 HA 0.08 0.18 0.65 -0.75 4.34 4.49 2a7yA14 ALA 56 HB3 0.10 0.02 0.06 -0.04 1.41 1.55 2a7yA14 VAL 57 H 0.06 0.66 0.46 -0.55 8.24 8.87 2a7yA14 VAL 57 HA 0.05 0.12 0.84 -0.75 4.13 4.39 2a7yA14 VAL 57 HB 0.09 -0.03 -0.06 -0.04 2.12 2.08 2a7yA14 VAL 57 HG13 0.06 -0.04 0.13 -0.04 0.97 1.09 2a7yA14 VAL 57 HG23 0.07 0.06 -0.28 -0.04 0.95 0.76 2a7yA14 VAL 58 H 0.05 0.22 0.25 -0.55 8.24 8.22 2a7yA14 VAL 58 HA 0.04 0.22 1.18 -0.75 4.13 4.81 2a7yA14 VAL 58 HB 0.03 -0.00 0.09 -0.04 2.12 2.19 2a7yA14 VAL 58 HG13 -0.05 0.04 0.01 -0.04 0.97 0.93 2a7yA14 VAL 58 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 2a7yA14 VAL 59 H 0.11 0.58 0.14 -0.55 8.24 8.52 2a7yA14 VAL 59 HA 0.06 0.19 0.84 -0.75 4.13 4.46 2a7yA14 VAL 59 HB 0.01 -0.00 -0.05 -0.04 2.12 2.03 2a7yA14 VAL 59 HG13 -0.09 0.02 -0.15 -0.04 0.97 0.72 2a7yA14 VAL 59 HG23 0.21 -0.03 -0.48 -0.04 0.95 0.62 2a7yA14 THR 60 H 0.01 0.06 0.09 -0.55 8.28 7.89 2a7yA14 THR 60 HA 0.17 0.32 0.87 -0.75 4.39 4.99 2a7yA14 THR 60 HB 0.02 -0.14 0.22 -0.04 4.32 4.37 2a7yA14 THR 60 HG23 0.04 0.06 -0.09 -0.04 1.22 1.19 2a7yA14 ALA 61 H -0.00 0.23 0.14 -0.55 8.40 8.22 2a7yA14 ALA 61 HA -0.42 0.12 0.30 -0.75 4.34 3.59 2a7yA14 ALA 61 HB3 -0.09 0.04 0.10 -0.04 1.41 1.42 2a7yA14 THR 62 H -0.05 0.10 -0.10 -0.55 8.28 7.68 2a7yA14 THR 62 HA 0.01 0.12 0.34 -0.75 4.39 4.11 2a7yA14 THR 62 HB -0.02 0.06 -0.04 -0.04 4.32 4.29 2a7yA14 THR 62 HG23 -0.00 0.03 0.04 -0.04 1.22 1.25 2a7yA14 GLU 63 H -0.09 0.07 -0.15 -0.55 8.60 7.89 2a7yA14 GLU 63 HA -0.17 0.04 0.26 -0.75 4.29 3.67 2a7yA14 GLU 63 HB2 -0.24 0.04 -0.07 -0.04 2.09 1.79 2a7yA14 GLU 63 HB3 -0.60 0.05 0.01 -0.04 1.99 1.41 2a7yA14 GLU 63 HG2 -0.06 -0.12 0.05 -0.04 2.34 2.17 2a7yA14 GLU 63 HG3 -0.08 0.09 0.01 -0.04 2.34 2.32 2a7yA14 HIS 64 H -0.16 0.20 -0.95 -0.55 8.41 6.95 2a7yA14 HIS 64 HA -0.37 0.01 0.20 -0.75 4.63 3.71 2a7yA14 HIS 64 HB2 -1.33 -0.06 -0.03 -0.04 3.26 1.80 2a7yA14 HIS 64 HB3 -0.79 0.13 0.11 -0.04 3.20 2.61 2a7yA14 HIS 64 HD2 0.25 -0.10 -0.08 -0.04 6.97 6.99 2a7yA14 HIS 64 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2a7yA14 ALA 65 H -0.15 0.48 -0.12 -0.55 8.40 8.06 2a7yA14 ALA 65 HA -0.50 0.03 0.34 -0.75 4.34 3.45 2a7yA14 ALA 65 HB3 -0.12 0.01 0.14 -0.04 1.41 1.40 2a7yA14 GLU 66 H -0.14 0.21 -0.00 -0.55 8.60 8.11 2a7yA14 GLU 66 HA -0.08 0.07 0.36 -0.75 4.29 3.88 2a7yA14 GLU 66 HB2 -0.04 0.03 -0.01 -0.04 2.09 2.03 2a7yA14 GLU 66 HB3 -0.05 0.04 0.10 -0.04 1.99 2.04 2a7yA14 GLU 66 HG2 -0.05 0.04 0.04 -0.04 2.34 2.33 2a7yA14 GLU 66 HG3 -0.14 0.00 0.09 -0.04 2.34 2.25 2a7yA14 ALA 67 H -0.26 0.34 -0.09 -0.55 8.40 7.85 2a7yA14 ALA 67 HA -0.09 -0.00 0.43 -0.75 4.34 3.92 2a7yA14 ALA 67 HB3 -0.62 0.03 -0.03 -0.04 1.41 0.74 2a7yA14 GLU 68 H -0.24 0.34 -0.63 -0.55 8.60 7.53 2a7yA14 GLU 68 HA 0.32 -0.03 0.42 -0.75 4.29 4.24 2a7yA14 GLU 68 HB2 0.03 0.04 0.18 -0.04 2.09 2.30 2a7yA14 GLU 68 HB3 -0.10 0.33 0.32 -0.04 1.99 2.50 2a7yA14 GLU 68 HG2 -0.00 -0.04 -0.03 -0.04 2.34 2.22 2a7yA14 GLU 68 HG3 0.00 0.08 -0.36 -0.04 2.34 2.02 2a7yA14 LYS 69 H -0.07 0.43 -0.03 -0.55 8.42 8.19 2a7yA14 LYS 69 HA -0.06 0.02 0.31 -0.75 4.32 3.83 2a7yA14 LYS 69 HB2 -0.05 0.04 0.25 -0.04 1.87 2.06 2a7yA14 LYS 69 HB3 -0.05 0.00 0.05 -0.04 1.79 1.75 2a7yA14 LYS 69 HG2 -0.05 -0.01 0.03 -0.04 1.46 1.39 2a7yA14 LYS 69 HG3 -0.06 0.08 0.10 -0.04 1.46 1.54 2a7yA14 LYS 69 HD2 -0.04 -0.02 0.04 -0.04 1.69 1.62 2a7yA14 LYS 69 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 2a7yA14 LYS 69 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 2a7yA14 LYS 69 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 2a7yA14 ARG 70 H -0.04 0.38 0.06 -0.55 8.46 8.31 2a7yA14 ARG 70 HA -0.04 0.05 0.32 -0.75 4.34 3.92 2a7yA14 ARG 70 HB2 -0.01 -0.00 0.05 -0.04 1.90 1.90 2a7yA14 ARG 70 HB3 -0.02 -0.01 0.12 -0.04 1.80 1.85 2a7yA14 ARG 70 HG2 -0.03 0.36 0.10 -0.04 1.67 2.06 2a7yA14 ARG 70 HG3 0.00 -0.10 0.21 -0.04 1.67 1.73 2a7yA14 ARG 70 HD2 0.01 0.00 0.04 -0.04 3.22 3.24 2a7yA14 ARG 70 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2a7yA14 ALA 71 H 0.01 0.22 0.04 -0.55 8.40 8.12 2a7yA14 ALA 71 HA 0.05 -0.13 0.41 -0.75 4.34 3.93 2a7yA14 ALA 71 HB3 0.14 0.15 -0.19 -0.04 1.41 1.47 2a7yA14 ALA 72 H 0.03 0.61 -0.03 -0.55 8.40 8.47 2a7yA14 ALA 72 HA -0.13 -0.12 0.61 -0.75 4.34 3.95 2a7yA14 ALA 72 HB3 -0.47 0.04 0.21 -0.04 1.41 1.14 2a7yA14 ALA 73 H -0.16 0.54 -0.12 -0.55 8.40 8.11 2a7yA14 ALA 73 HA -0.22 0.01 0.32 -0.75 4.34 3.70 2a7yA14 ALA 73 HB3 -0.10 0.03 0.13 -0.04 1.41 1.43 2a7yA14 ARG 74 H -0.04 0.28 -0.44 -0.55 8.46 7.71 2a7yA14 ARG 74 HA 0.01 0.08 0.58 -0.75 4.34 4.26 2a7yA14 ARG 74 HB2 0.00 0.05 0.10 -0.04 1.90 2.01 2a7yA14 ARG 74 HB3 0.06 -0.12 0.23 -0.04 1.80 1.93 2a7yA14 ARG 74 HG2 0.04 -0.10 -0.00 -0.04 1.67 1.57 2a7yA14 ARG 74 HG3 0.07 0.05 -0.05 -0.04 1.67 1.69 2a7yA14 ARG 74 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.13 2a7yA14 ARG 74 HD3 -0.07 0.06 0.05 -0.04 3.22 3.22 2a7yA14 ALA 75 H 0.07 0.60 0.18 -0.55 8.40 8.70 2a7yA14 ALA 75 HA 0.17 0.05 0.35 -0.75 4.34 4.16 2a7yA14 ALA 75 HB3 0.28 -0.07 0.12 -0.04 1.41 1.71 2a7yA14 GLY 76 H 0.04 0.48 -0.08 -0.55 8.43 8.32 2a7yA14 GLY 76 HA2 0.14 0.19 0.69 -0.51 4.01 4.51 2a7yA14 GLY 76 HA3 0.47 -0.07 0.24 -0.51 4.01 4.15 2a7yA14 HIS 77 H -0.02 0.39 -0.36 -0.55 8.41 7.88 2a7yA14 HIS 77 HA -0.05 0.11 0.63 -0.75 4.63 4.57 2a7yA14 HIS 77 HB2 -0.03 -0.10 0.11 -0.04 3.26 3.21 2a7yA14 HIS 77 HB3 -0.04 0.47 0.15 -0.04 3.20 3.74 2a7yA14 HIS 77 HD2 0.01 -0.07 -0.17 -0.04 6.97 6.69 2a7yA14 HIS 77 HE1 0.03 -0.04 0.08 -0.04 7.75 7.77 2a7yA14 ALA 78 H -0.45 0.17 -0.12 -0.55 8.40 7.46 2a7yA14 ALA 78 HA -0.03 0.14 0.77 -0.75 4.34 4.46 2a7yA14 ALA 78 HB3 -0.10 0.01 0.01 -0.04 1.41 1.29 2a7yA14 ALA 79 H 0.01 0.25 -0.15 -0.55 8.40 7.96 2a7yA14 ALA 79 HA 0.02 0.14 0.71 -0.75 4.34 4.46 2a7yA14 ALA 79 HB3 0.06 0.03 0.02 -0.04 1.41 1.48 2a7yA14 THR 80 H 0.02 0.13 -0.10 -0.55 8.28 7.78 2a7yA14 THR 80 HA 0.02 0.19 0.42 -0.75 4.39 4.27 2a7yA14 THR 80 HB 0.02 0.01 0.04 -0.04 4.32 4.35 2a7yA14 THR 80 HG23 0.02 0.06 0.03 -0.04 1.22 1.29