============================================================================= 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 9.652 -4.883 3.453 -99.200 -91.000 TYR 8 0.840 -5.439 -9.825 -2.178 -99.200 -91.000 HIS 19 0.900 -8.561 -0.048 -3.141 -99.200 -91.000 HIS 22 0.900 -6.043 -5.590 -5.397 -99.200 -91.000 TYR 37 0.840 5.980 -5.850 -6.752 -99.200 -91.000 TRP 41 1.040 -3.888 -11.485 -13.026 -99.200 -91.000 TRP6 41 1.020 -3.023 -9.301 -12.834 -99.200 -91.000 HIS 46 0.900 -5.027 -16.027 -16.983 -99.200 -91.000 TYR 51 0.840 7.903 -6.176 -15.304 -99.200 -91.000 HIS 64 0.900 -9.124 -10.349 -3.660 -99.200 -91.000 HIS 77 0.900 -6.359 -3.681 -22.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a7yA17 MET 1 H 0.04 0.00 0.04 -0.55 8.47 8.00 2a7yA17 MET 1 HA 0.05 -0.09 0.19 -0.75 4.52 3.92 2a7yA17 MET 1 HB2 0.04 -0.03 0.05 -0.04 2.15 2.16 2a7yA17 MET 1 HB3 0.03 -0.05 0.01 -0.04 2.03 1.99 2a7yA17 MET 1 HG2 0.03 -0.06 -0.02 -0.04 2.63 2.54 2a7yA17 MET 1 HG3 0.04 0.17 0.01 -0.04 2.56 2.74 2a7yA17 MET 1 HE3 0.01 -0.04 -0.33 -0.04 2.10 1.70 2a7yA17 HIS 2 H 0.11 0.14 0.05 -0.55 8.41 8.16 2a7yA17 HIS 2 HA 0.02 0.37 0.68 -0.75 4.63 4.95 2a7yA17 HIS 2 HB2 0.01 -0.05 -0.10 -0.04 3.26 3.08 2a7yA17 HIS 2 HB3 0.01 -0.07 0.07 -0.04 3.20 3.17 2a7yA17 HIS 2 HD2 0.00 -0.09 0.08 -0.04 6.97 6.91 2a7yA17 HIS 2 HE1 -0.00 -0.05 0.06 -0.04 7.75 7.71 2a7yA17 ALA 3 H -0.15 0.72 0.26 -0.55 8.40 8.69 2a7yA17 ALA 3 HA 0.05 0.11 0.70 -0.75 4.34 4.44 2a7yA17 ALA 3 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.37 2a7yA17 LYS 4 H 0.01 0.23 0.15 -0.55 8.42 8.25 2a7yA17 LYS 4 HA 0.04 0.11 0.46 -0.75 4.32 4.18 2a7yA17 LYS 4 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 2a7yA17 LYS 4 HB3 0.08 0.16 -0.05 -0.04 1.79 1.94 2a7yA17 LYS 4 HG2 0.02 0.02 -0.14 -0.04 1.46 1.32 2a7yA17 LYS 4 HG3 0.03 -0.09 -0.15 -0.04 1.46 1.21 2a7yA17 LYS 4 HD2 -0.01 -0.06 -0.17 -0.04 1.69 1.41 2a7yA17 LYS 4 HD3 -0.03 -0.03 -0.55 -0.04 1.68 1.03 2a7yA17 LYS 4 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 2a7yA17 LYS 4 HE3 -0.01 -0.06 -0.08 -0.04 2.99 2.80 2a7yA17 VAL 5 H -0.01 0.14 0.14 -0.55 8.24 7.96 2a7yA17 VAL 5 HA -0.08 0.33 0.61 -0.75 4.13 4.23 2a7yA17 VAL 5 HB -0.04 -0.03 -0.02 -0.04 2.12 1.99 2a7yA17 VAL 5 HG13 -0.03 -0.00 0.10 -0.04 0.97 1.00 2a7yA17 VAL 5 HG23 -0.07 -0.02 0.11 -0.04 0.95 0.93 2a7yA17 GLY 6 H -0.14 0.55 0.38 -0.55 8.43 8.67 2a7yA17 GLY 6 HA2 -0.15 -0.04 0.35 -0.51 4.01 3.66 2a7yA17 GLY 6 HA3 -0.09 0.16 0.79 -0.51 4.01 4.36 2a7yA17 ASP 7 H -0.18 0.25 0.11 -0.55 8.40 8.04 2a7yA17 ASP 7 HA -0.17 0.11 0.88 -0.75 4.63 4.69 2a7yA17 ASP 7 HB2 -0.07 0.10 -0.09 -0.04 2.71 2.61 2a7yA17 ASP 7 HB3 -0.04 0.07 0.10 -0.04 2.70 2.78 2a7yA17 TYR 8 H 0.06 0.75 0.32 -0.55 8.29 8.88 2a7yA17 TYR 8 HA -0.19 0.05 0.98 -0.75 4.56 4.65 2a7yA17 TYR 8 HB2 -0.14 -0.09 -0.20 -0.04 3.06 2.59 2a7yA17 TYR 8 HB3 -0.57 0.13 0.04 -0.04 2.98 2.53 2a7yA17 TYR 8 HD2 -0.00 0.00 -0.48 -0.04 7.15 6.63 2a7yA17 TYR 8 HE2 -0.30 -0.08 -0.16 -0.04 6.85 6.27 2a7yA17 LEU 9 H -0.20 0.60 0.39 -0.55 8.37 8.62 2a7yA17 LEU 9 HA -0.21 0.27 0.97 -0.75 4.35 4.63 2a7yA17 LEU 9 HB2 -0.37 -0.04 -0.04 -0.04 1.64 1.16 2a7yA17 LEU 9 HB3 -0.24 -0.11 0.02 -0.04 1.64 1.27 2a7yA17 LEU 9 HG -0.36 0.06 -0.00 -0.04 1.64 1.30 2a7yA17 LEU 9 HD13 -0.85 -0.02 -0.17 -0.04 0.93 -0.16 2a7yA17 LEU 9 HD23 -0.11 0.02 -0.43 -0.04 0.89 0.33 2a7yA17 VAL 10 H -0.12 0.59 0.39 -0.55 8.24 8.54 2a7yA17 VAL 10 HA -0.01 0.63 0.71 -0.75 4.13 4.70 2a7yA17 VAL 10 HB -0.06 -0.08 -0.22 -0.04 2.12 1.72 2a7yA17 VAL 10 HG13 0.09 -0.01 -0.24 -0.04 0.97 0.76 2a7yA17 VAL 10 HG23 0.17 -0.00 -0.00 -0.04 0.95 1.08 2a7yA17 VAL 11 H 0.08 0.15 -0.14 -0.55 8.24 7.79 2a7yA17 VAL 11 HA 0.04 0.37 0.85 -0.75 4.13 4.63 2a7yA17 VAL 11 HB 0.07 -0.36 0.08 -0.04 2.12 1.87 2a7yA17 VAL 11 HG13 0.05 0.09 -0.05 -0.04 0.97 1.02 2a7yA17 VAL 11 HG23 0.06 0.05 -0.12 -0.04 0.95 0.90 2a7yA17 LYS 12 H 0.04 0.62 0.24 -0.55 8.42 8.77 2a7yA17 LYS 12 HA 0.05 0.05 0.70 -0.75 4.32 4.36 2a7yA17 LYS 12 HB2 0.04 0.02 0.10 -0.04 1.87 1.99 2a7yA17 LYS 12 HB3 0.03 -0.04 0.22 -0.04 1.79 1.96 2a7yA17 LYS 12 HG2 0.03 0.04 -0.33 -0.04 1.46 1.15 2a7yA17 LYS 12 HG3 0.03 0.02 -0.02 -0.04 1.46 1.45 2a7yA17 LYS 12 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2a7yA17 LYS 12 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 2a7yA17 LYS 12 HE2 0.02 0.00 -0.09 -0.04 2.99 2.88 2a7yA17 LYS 12 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2a7yA17 GLY 13 H 0.04 0.20 0.13 -0.55 8.43 8.26 2a7yA17 GLY 13 HA2 0.03 0.11 0.60 -0.51 4.01 4.24 2a7yA17 GLY 13 HA3 0.03 -0.03 0.16 -0.51 4.01 3.65 2a7yA17 THR 14 H 0.02 0.13 0.10 -0.55 8.28 7.97 2a7yA17 THR 14 HA 0.01 0.17 0.49 -0.75 4.39 4.31 2a7yA17 THR 14 HB 0.01 -0.09 0.13 -0.04 4.32 4.32 2a7yA17 THR 14 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15 2a7yA17 THR 15 H 0.00 0.09 -0.04 -0.55 8.28 7.78 2a7yA17 THR 15 HA -0.01 0.26 0.80 -0.75 4.39 4.69 2a7yA17 THR 15 HB -0.01 0.03 0.17 -0.04 4.32 4.48 2a7yA17 THR 15 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.04 2a7yA17 THR 16 H -0.01 0.20 -0.43 -0.55 8.28 7.50 2a7yA17 THR 16 HA -0.01 0.22 0.61 -0.75 4.39 4.45 2a7yA17 THR 16 HB 0.01 0.12 0.02 -0.04 4.32 4.42 2a7yA17 THR 16 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 2a7yA17 GLU 17 H -0.02 0.05 -0.56 -0.55 8.60 7.51 2a7yA17 GLU 17 HA -0.04 0.05 0.26 -0.75 4.29 3.80 2a7yA17 GLU 17 HB2 -0.03 0.02 -0.17 -0.04 2.09 1.87 2a7yA17 GLU 17 HB3 -0.04 0.16 0.12 -0.04 1.99 2.19 2a7yA17 GLU 17 HG2 -0.05 0.01 -0.24 -0.04 2.34 2.02 2a7yA17 GLU 17 HG3 -0.04 -0.01 -0.04 -0.04 2.34 2.22 2a7yA17 ARG 18 H -0.06 0.61 0.19 -0.55 8.46 8.65 2a7yA17 ARG 18 HA -0.27 0.14 0.60 -0.75 4.34 4.06 2a7yA17 ARG 18 HB2 -0.04 0.03 0.23 -0.04 1.90 2.08 2a7yA17 ARG 18 HB3 -0.09 -0.03 0.06 -0.04 1.80 1.71 2a7yA17 ARG 18 HG2 -0.06 -0.01 -0.03 -0.04 1.67 1.53 2a7yA17 ARG 18 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.59 2a7yA17 ARG 18 HD2 -0.12 0.07 -0.03 -0.04 3.22 3.09 2a7yA17 ARG 18 HD3 -0.04 -0.00 -0.03 -0.04 3.22 3.10 2a7yA17 HIS 19 H 0.01 0.24 0.17 -0.55 8.41 8.28 2a7yA17 HIS 19 HA 0.04 0.16 0.79 -0.75 4.63 4.87 2a7yA17 HIS 19 HB2 0.06 -0.04 0.01 -0.04 3.26 3.25 2a7yA17 HIS 19 HB3 0.11 0.03 0.09 -0.04 3.20 3.38 2a7yA17 HIS 19 HD2 0.05 0.01 -0.02 -0.04 6.97 6.96 2a7yA17 HIS 19 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.63 2a7yA17 ASP 20 H 0.16 0.34 0.22 -0.55 8.40 8.57 2a7yA17 ASP 20 HA 0.08 0.20 0.87 -0.75 4.63 5.02 2a7yA17 ASP 20 HB2 0.07 -0.05 -0.09 -0.04 2.71 2.60 2a7yA17 ASP 20 HB3 0.08 -0.05 0.08 -0.04 2.70 2.77 2a7yA17 GLN 21 H 0.09 0.11 0.13 -0.55 8.47 8.26 2a7yA17 GLN 21 HA 0.16 0.12 0.27 -0.75 4.36 4.16 2a7yA17 GLN 21 HB2 0.11 -0.01 0.01 -0.04 2.15 2.21 2a7yA17 GLN 21 HB3 0.19 0.01 -0.02 -0.04 2.02 2.16 2a7yA17 GLN 21 HG2 0.11 0.02 0.09 -0.04 2.40 2.58 2a7yA17 GLN 21 HG3 0.09 -0.07 0.13 -0.04 2.39 2.50 2a7yA17 GLN 21 HE21 0.08 -0.07 0.02 -0.04 6.97 6.96 2a7yA17 GLN 21 HE22 0.09 0.05 -0.04 -0.04 7.69 7.76 2a7yA17 HIS 22 H 0.35 0.19 -0.04 -0.55 8.41 8.36 2a7yA17 HIS 22 HA 0.11 0.64 1.04 -0.75 4.63 5.66 2a7yA17 HIS 22 HB2 0.08 0.23 -0.32 -0.04 3.26 3.21 2a7yA17 HIS 22 HB3 0.14 -0.12 -0.21 -0.04 3.20 2.97 2a7yA17 HIS 22 HD2 0.22 -0.12 -0.36 -0.04 6.97 6.66 2a7yA17 HIS 22 HE1 -0.23 -0.10 -0.51 -0.04 7.75 6.87 2a7yA17 ALA 23 H -0.16 0.50 0.35 -0.55 8.40 8.54 2a7yA17 ALA 23 HA 0.43 -0.01 0.37 -0.75 4.34 4.37 2a7yA17 ALA 23 HB3 -0.26 0.05 -0.13 -0.04 1.41 1.02 2a7yA17 GLU 24 H 0.00 0.64 0.33 -0.55 8.60 9.02 2a7yA17 GLU 24 HA -0.39 0.15 0.88 -0.75 4.29 4.18 2a7yA17 GLU 24 HB2 -0.08 -0.07 0.12 -0.04 2.09 2.02 2a7yA17 GLU 24 HB3 -0.19 -0.01 0.15 -0.04 1.99 1.90 2a7yA17 GLU 24 HG2 -1.18 0.05 -0.19 -0.04 2.34 0.98 2a7yA17 GLU 24 HG3 -0.64 -0.01 -0.09 -0.04 2.34 1.56 2a7yA17 ILE 25 H -0.30 0.76 0.37 -0.55 8.25 8.53 2a7yA17 ILE 25 HA -0.16 0.09 0.74 -0.75 4.18 4.09 2a7yA17 ILE 25 HB -0.14 0.14 0.16 -0.04 1.89 2.02 2a7yA17 ILE 25 HG12 -0.25 -0.05 -0.20 -0.04 1.49 0.95 2a7yA17 ILE 25 HG13 -0.22 -0.01 -0.01 -0.04 1.21 0.93 2a7yA17 ILE 25 HG23 -0.03 -0.02 -0.30 -0.04 0.93 0.54 2a7yA17 ILE 25 HD13 -0.25 0.01 -0.19 -0.04 0.88 0.41 2a7yA17 ILE 26 H -0.12 0.32 0.31 -0.55 8.25 8.21 2a7yA17 ILE 26 HA -0.10 0.07 0.95 -0.75 4.18 4.35 2a7yA17 ILE 26 HB -0.07 0.02 0.07 -0.04 1.89 1.87 2a7yA17 ILE 26 HG12 -0.07 0.06 -0.14 -0.04 1.49 1.30 2a7yA17 ILE 26 HG13 -0.07 -0.00 -0.06 -0.04 1.21 1.04 2a7yA17 ILE 26 HG23 -0.11 0.01 -0.10 -0.04 0.93 0.68 2a7yA17 ILE 26 HD13 -0.11 0.01 0.05 -0.04 0.88 0.78 2a7yA17 GLU 27 H -0.07 0.33 0.18 -0.55 8.60 8.50 2a7yA17 GLU 27 HA -0.04 0.22 0.98 -0.75 4.29 4.69 2a7yA17 GLU 27 HB2 -0.05 -0.02 0.27 -0.04 2.09 2.25 2a7yA17 GLU 27 HB3 -0.05 0.03 0.01 -0.04 1.99 1.94 2a7yA17 GLU 27 HG2 -0.05 -0.07 -0.19 -0.04 2.34 1.99 2a7yA17 GLU 27 HG3 -0.04 0.01 -0.05 -0.04 2.34 2.22 2a7yA17 VAL 28 H -0.03 0.27 -0.06 -0.55 8.24 7.88 2a7yA17 VAL 28 HA 0.02 0.09 0.83 -0.75 4.13 4.32 2a7yA17 VAL 28 HB -0.01 0.06 0.06 -0.04 2.12 2.19 2a7yA17 VAL 28 HG13 -0.00 0.06 -0.21 -0.04 0.97 0.78 2a7yA17 VAL 28 HG23 0.01 -0.03 -0.40 -0.04 0.95 0.49 2a7yA17 ARG 29 H -0.09 0.24 0.10 -0.55 8.46 8.16 2a7yA17 ARG 29 HA -0.06 0.18 0.67 -0.75 4.34 4.37 2a7yA17 ARG 29 HB2 -0.08 0.00 0.09 -0.04 1.90 1.87 2a7yA17 ARG 29 HB3 -0.08 -0.04 -0.01 -0.04 1.80 1.64 2a7yA17 ARG 29 HG2 -0.16 -0.08 0.07 -0.04 1.67 1.47 2a7yA17 ARG 29 HG3 -0.20 0.09 -0.19 -0.04 1.67 1.34 2a7yA17 ARG 29 HD2 -0.10 -0.08 -0.07 -0.04 3.22 2.93 2a7yA17 ARG 29 HD3 -0.17 0.10 -0.10 -0.04 3.22 3.00 2a7yA17 SER 30 H -0.11 -0.06 -0.32 -0.55 8.46 7.42 2a7yA17 SER 30 HA -0.15 0.09 0.49 -0.75 4.49 4.17 2a7yA17 SER 30 HB2 -0.10 0.10 -0.19 -0.04 3.95 3.72 2a7yA17 SER 30 HB3 -0.16 -0.72 0.05 -0.04 3.93 3.06 2a7yA17 ALA 31 H -0.09 0.16 0.17 -0.55 8.40 8.09 2a7yA17 ALA 31 HA -0.06 0.14 0.45 -0.75 4.34 4.12 2a7yA17 ALA 31 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.42 2a7yA17 ASP 32 H -0.12 -0.11 -0.09 -0.55 8.40 7.53 2a7yA17 ASP 32 HA -0.52 0.27 0.94 -0.75 4.63 4.57 2a7yA17 ASP 32 HB2 -0.07 -0.19 0.15 -0.04 2.71 2.56 2a7yA17 ASP 32 HB3 -0.05 0.28 0.11 -0.04 2.70 3.00 2a7yA17 GLY 33 H -0.09 0.02 0.01 -0.55 8.43 7.83 2a7yA17 GLY 33 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 2a7yA17 GLY 33 HA3 0.02 0.10 0.15 -0.51 4.01 3.77 2a7yA17 SER 34 H -0.14 0.00 0.09 -0.55 8.46 7.87 2a7yA17 SER 34 HA -0.05 0.23 0.88 -0.75 4.49 4.79 2a7yA17 SER 34 HB2 -0.09 0.22 0.05 -0.04 3.95 4.08 2a7yA17 SER 34 HB3 -0.06 -0.02 0.05 -0.04 3.93 3.86 2a7yA17 PRO 35 HA -0.73 -0.00 0.39 -0.51 4.44 3.59 2a7yA17 PRO 35 HB2 0.07 0.06 -0.01 -0.04 2.28 2.36 2a7yA17 PRO 35 HB3 0.04 -0.04 0.14 -0.04 2.02 2.12 2a7yA17 PRO 35 HG2 0.10 0.12 0.05 -0.04 2.03 2.26 2a7yA17 PRO 35 HG3 0.17 -0.01 -0.03 -0.04 2.03 2.13 2a7yA17 PRO 35 HD2 -0.02 0.11 0.21 -0.04 3.68 3.94 2a7yA17 PRO 35 HD3 0.02 0.17 0.25 -0.04 3.65 4.04 2a7yA17 PRO 36 HA -0.42 0.06 0.43 -0.51 4.44 4.01 2a7yA17 PRO 36 HB2 -0.53 0.05 -0.05 -0.04 2.28 1.71 2a7yA17 PRO 36 HB3 -1.56 0.01 -0.02 -0.04 2.02 0.41 2a7yA17 PRO 36 HG2 -0.22 -0.01 -0.08 -0.04 2.03 1.69 2a7yA17 PRO 36 HG3 -0.17 0.03 -0.01 -0.04 2.03 1.84 2a7yA17 PRO 36 HD2 -0.16 0.07 0.19 -0.04 3.68 3.74 2a7yA17 PRO 36 HD3 -0.04 0.10 0.19 -0.04 3.65 3.87 2a7yA17 TYR 37 H -0.10 0.49 0.27 -0.55 8.29 8.39 2a7yA17 TYR 37 HA -0.14 0.16 0.93 -0.75 4.56 4.76 2a7yA17 TYR 37 HB2 -0.16 -0.06 -0.05 -0.04 3.06 2.75 2a7yA17 TYR 37 HB3 -0.14 0.03 -0.03 -0.04 2.98 2.80 2a7yA17 TYR 37 HD2 -0.11 0.01 -0.09 -0.04 7.15 6.92 2a7yA17 TYR 37 HE2 -0.06 -0.03 -0.22 -0.04 6.85 6.49 2a7yA17 VAL 38 H -0.03 0.47 0.25 -0.55 8.24 8.38 2a7yA17 VAL 38 HA -0.10 0.17 1.12 -0.75 4.13 4.57 2a7yA17 VAL 38 HB -0.06 -0.03 0.25 -0.04 2.12 2.23 2a7yA17 VAL 38 HG13 -0.07 -0.00 -0.13 -0.04 0.97 0.73 2a7yA17 VAL 38 HG23 -0.07 0.01 -0.06 -0.04 0.95 0.78 2a7yA17 VAL 39 H -0.18 0.79 0.42 -0.55 8.24 8.71 2a7yA17 VAL 39 HA -0.20 0.16 0.89 -0.75 4.13 4.23 2a7yA17 VAL 39 HB -0.23 -0.02 -0.19 -0.04 2.12 1.63 2a7yA17 VAL 39 HG13 -0.74 0.01 -0.26 -0.04 0.97 -0.06 2a7yA17 VAL 39 HG23 -0.25 -0.01 -0.38 -0.04 0.95 0.26 2a7yA17 ARG 40 H -0.27 0.53 0.36 -0.55 8.46 8.53 2a7yA17 ARG 40 HA -0.42 0.11 0.90 -0.75 4.34 4.18 2a7yA17 ARG 40 HB2 -0.04 0.13 0.07 -0.04 1.90 2.03 2a7yA17 ARG 40 HB3 -0.10 0.02 0.08 -0.04 1.80 1.75 2a7yA17 ARG 40 HG2 -0.13 0.01 0.05 -0.04 1.67 1.57 2a7yA17 ARG 40 HG3 -0.08 -0.11 0.10 -0.04 1.67 1.53 2a7yA17 ARG 40 HD2 -0.07 -0.02 -0.04 -0.04 3.22 3.05 2a7yA17 ARG 40 HD3 -0.02 0.03 -0.06 -0.04 3.22 3.13 2a7yA17 TRP 41 H -0.35 0.45 0.19 -0.55 7.97 7.71 2a7yA17 TRP 41 HA 0.15 0.02 0.87 -0.75 4.62 4.91 2a7yA17 TRP 41 HB2 0.12 -0.14 0.14 -0.04 3.23 3.31 2a7yA17 TRP 41 HB3 0.12 0.10 0.09 -0.04 3.23 3.49 2a7yA17 TRP 41 HD1 0.20 -0.06 -0.10 -0.04 7.22 7.21 2a7yA17 TRP 41 HE1 0.02 0.06 -0.18 -0.04 10.20 10.05 2a7yA17 TRP 41 HE3 0.12 0.17 0.18 -0.04 7.59 8.02 2a7yA17 TRP 41 HZ2 0.04 0.05 -0.11 -0.04 7.44 7.37 2a7yA17 TRP 41 HZ3 0.07 0.02 -0.07 -0.04 7.13 7.11 2a7yA17 TRP 41 HH2 0.06 -0.04 -0.10 -0.04 7.19 7.06 2a7yA17 LEU 42 H 0.33 0.17 0.21 -0.55 8.37 8.53 2a7yA17 LEU 42 HA 0.15 0.16 0.33 -0.75 4.35 4.24 2a7yA17 LEU 42 HB2 0.34 -0.04 0.10 -0.04 1.64 2.00 2a7yA17 LEU 42 HB3 0.15 0.07 0.01 -0.04 1.64 1.84 2a7yA17 LEU 42 HG 0.17 -0.02 0.14 -0.04 1.64 1.89 2a7yA17 LEU 42 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 2a7yA17 LEU 42 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.74 2a7yA17 VAL 43 H 0.37 0.05 0.02 -0.55 8.24 8.12 2a7yA17 VAL 43 HA 0.10 0.18 0.39 -0.75 4.13 4.05 2a7yA17 VAL 43 HB -0.03 0.07 0.08 -0.04 2.12 2.20 2a7yA17 VAL 43 HG13 -0.05 -0.01 -0.02 -0.04 0.97 0.85 2a7yA17 VAL 43 HG23 0.03 0.01 -0.06 -0.04 0.95 0.88 2a7yA17 ASN 44 H 0.22 -0.17 -0.78 -0.55 8.53 7.25 2a7yA17 ASN 44 HA 0.05 0.23 0.87 -0.75 4.76 5.15 2a7yA17 ASN 44 HB2 0.25 -0.15 -0.04 -0.04 2.88 2.90 2a7yA17 ASN 44 HB3 0.01 0.09 -0.12 -0.04 2.79 2.73 2a7yA17 ASN 44 HD21 -0.07 0.09 0.08 -0.04 7.03 7.09 2a7yA17 ASN 44 HD22 -0.06 0.04 -0.00 -0.04 7.74 7.68 2a7yA17 GLY 45 H 0.25 0.32 -0.03 -0.55 8.43 8.42 2a7yA17 GLY 45 HA2 0.09 0.02 0.36 -0.51 4.01 3.97 2a7yA17 GLY 45 HA3 0.02 0.19 0.87 -0.51 4.01 4.58 2a7yA17 HIS 46 H 0.30 0.41 0.30 -0.55 8.41 8.87 2a7yA17 HIS 46 HA 0.16 0.09 0.39 -0.75 4.63 4.51 2a7yA17 HIS 46 HB2 0.50 -0.06 -0.28 -0.04 3.26 3.37 2a7yA17 HIS 46 HB3 0.53 -0.01 -0.07 -0.04 3.20 3.61 2a7yA17 HIS 46 HD2 0.12 -0.07 0.14 -0.04 6.97 7.11 2a7yA17 HIS 46 HE1 0.04 -0.02 0.02 -0.04 7.75 7.75 2a7yA17 GLU 47 H 0.29 0.29 0.21 -0.55 8.60 8.84 2a7yA17 GLU 47 HA -0.12 0.09 1.06 -0.75 4.29 4.57 2a7yA17 GLU 47 HB2 0.01 -0.01 -0.03 -0.04 2.09 2.01 2a7yA17 GLU 47 HB3 0.05 -0.00 0.09 -0.04 1.99 2.09 2a7yA17 GLU 47 HG2 -0.08 0.18 0.09 -0.04 2.34 2.49 2a7yA17 GLU 47 HG3 -0.04 -0.04 -0.04 -0.04 2.34 2.18 2a7yA17 THR 48 H -0.20 0.86 0.43 -0.55 8.28 8.82 2a7yA17 THR 48 HA -0.01 0.07 0.50 -0.75 4.39 4.19 2a7yA17 THR 48 HB 0.08 0.22 0.00 -0.04 4.32 4.58 2a7yA17 THR 48 HG23 0.11 -0.03 -0.32 -0.04 1.22 0.93 2a7yA17 THR 49 H -0.01 0.20 0.16 -0.55 8.28 8.08 2a7yA17 THR 49 HA -0.11 0.24 1.11 -0.75 4.39 4.88 2a7yA17 THR 49 HB -0.02 -0.00 0.18 -0.04 4.32 4.44 2a7yA17 THR 49 HG23 -0.17 0.01 -0.19 -0.04 1.22 0.83 2a7yA17 VAL 50 H -0.12 0.44 0.32 -0.55 8.24 8.33 2a7yA17 VAL 50 HA 0.11 0.21 0.64 -0.75 4.13 4.34 2a7yA17 VAL 50 HB 0.16 0.02 -0.14 -0.04 2.12 2.11 2a7yA17 VAL 50 HG13 -0.17 0.03 -0.28 -0.04 0.97 0.51 2a7yA17 VAL 50 HG23 -0.10 -0.00 -0.17 -0.04 0.95 0.63 2a7yA17 TYR 51 H 0.29 0.26 0.06 -0.55 8.29 8.34 2a7yA17 TYR 51 HA 0.12 0.16 0.89 -0.75 4.56 4.97 2a7yA17 TYR 51 HB2 0.07 0.04 0.17 -0.04 3.06 3.30 2a7yA17 TYR 51 HB3 0.06 -0.01 0.06 -0.04 2.98 3.05 2a7yA17 TYR 51 HD2 0.04 0.00 -0.06 -0.04 7.15 7.09 2a7yA17 TYR 51 HE2 0.00 0.05 -0.09 -0.04 6.85 6.77 2a7yA17 PRO 52 HA 0.13 0.09 0.36 -0.51 4.44 4.51 2a7yA17 PRO 52 HB2 0.06 0.07 -0.14 -0.04 2.28 2.23 2a7yA17 PRO 52 HB3 0.03 0.02 -0.13 -0.04 2.02 1.90 2a7yA17 PRO 52 HG2 0.19 0.06 -0.23 -0.04 2.03 2.01 2a7yA17 PRO 52 HG3 0.06 0.04 -0.15 -0.04 2.03 1.95 2a7yA17 PRO 52 HD2 0.24 0.11 0.12 -0.04 3.68 4.10 2a7yA17 PRO 52 HD3 0.21 0.15 -0.16 -0.04 3.65 3.81 2a7yA17 GLY 53 H 0.18 0.01 -0.58 -0.55 8.43 7.51 2a7yA17 GLY 53 HA2 0.11 0.02 0.30 -0.51 4.01 3.92 2a7yA17 GLY 53 HA3 0.09 0.14 0.56 -0.51 4.01 4.29 2a7yA17 SER 54 H 0.07 0.60 0.12 -0.55 8.46 8.71 2a7yA17 SER 54 HA 0.07 0.09 0.58 -0.75 4.49 4.47 2a7yA17 SER 54 HB2 0.04 -0.04 0.07 -0.04 3.95 3.98 2a7yA17 SER 54 HB3 0.05 0.13 -0.08 -0.04 3.93 3.99 2a7yA17 ASP 55 H 0.05 0.17 0.15 -0.55 8.40 8.21 2a7yA17 ASP 55 HA 0.04 0.07 0.32 -0.75 4.63 4.30 2a7yA17 ASP 55 HB2 0.04 0.24 0.11 -0.04 2.71 3.06 2a7yA17 ASP 55 HB3 0.04 -0.08 0.29 -0.04 2.70 2.90 2a7yA17 ALA 56 H 0.05 0.02 -0.11 -0.55 8.40 7.81 2a7yA17 ALA 56 HA -0.00 0.39 0.68 -0.75 4.34 4.65 2a7yA17 ALA 56 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.30 2a7yA17 VAL 57 H -0.02 0.68 0.32 -0.55 8.24 8.67 2a7yA17 VAL 57 HA 0.01 0.16 0.81 -0.75 4.13 4.35 2a7yA17 VAL 57 HB 0.03 -0.05 -0.17 -0.04 2.12 1.89 2a7yA17 VAL 57 HG13 0.03 0.02 -0.02 -0.04 0.97 0.97 2a7yA17 VAL 57 HG23 0.04 0.05 -0.28 -0.04 0.95 0.72 2a7yA17 VAL 58 H 0.00 0.15 0.11 -0.55 8.24 7.96 2a7yA17 VAL 58 HA -0.06 0.35 0.95 -0.75 4.13 4.62 2a7yA17 VAL 58 HB 0.01 -0.03 0.18 -0.04 2.12 2.23 2a7yA17 VAL 58 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 2a7yA17 VAL 58 HG23 -0.00 0.03 -0.04 -0.04 0.95 0.90 2a7yA17 VAL 59 H -0.03 0.70 0.21 -0.55 8.24 8.56 2a7yA17 VAL 59 HA 0.02 0.18 0.82 -0.75 4.13 4.39 2a7yA17 VAL 59 HB 0.02 -0.05 -0.10 -0.04 2.12 1.95 2a7yA17 VAL 59 HG13 -0.12 0.01 -0.16 -0.04 0.97 0.66 2a7yA17 VAL 59 HG23 -0.17 0.00 -0.39 -0.04 0.95 0.34 2a7yA17 THR 60 H 0.05 0.07 0.10 -0.55 8.28 7.95 2a7yA17 THR 60 HA 0.25 0.30 0.93 -0.75 4.39 5.11 2a7yA17 THR 60 HB 0.07 0.15 -0.04 -0.04 4.32 4.46 2a7yA17 THR 60 HG23 0.05 -0.06 0.01 -0.04 1.22 1.18 2a7yA17 ALA 61 H 0.14 0.24 0.18 -0.55 8.40 8.41 2a7yA17 ALA 61 HA 0.17 0.11 0.27 -0.75 4.34 4.15 2a7yA17 ALA 61 HB3 0.12 0.05 0.13 -0.04 1.41 1.66 2a7yA17 THR 62 H 0.04 0.11 -0.05 -0.55 8.28 7.83 2a7yA17 THR 62 HA -0.02 0.16 0.58 -0.75 4.39 4.35 2a7yA17 THR 62 HB 0.01 0.07 -0.02 -0.04 4.32 4.35 2a7yA17 THR 62 HG23 0.01 0.03 0.03 -0.04 1.22 1.25 2a7yA17 GLU 63 H -0.00 0.00 -0.20 -0.55 8.60 7.85 2a7yA17 GLU 63 HA -0.07 0.12 0.46 -0.75 4.29 4.05 2a7yA17 GLU 63 HB2 -0.04 -0.03 0.01 -0.04 2.09 1.98 2a7yA17 GLU 63 HB3 -0.37 0.10 0.04 -0.04 1.99 1.72 2a7yA17 GLU 63 HG2 0.02 -0.11 0.04 -0.04 2.34 2.25 2a7yA17 GLU 63 HG3 0.01 0.01 0.07 -0.04 2.34 2.40 2a7yA17 HIS 64 H -0.10 0.04 -1.04 -0.55 8.41 6.76 2a7yA17 HIS 64 HA -0.78 0.08 0.39 -0.75 4.63 3.57 2a7yA17 HIS 64 HB2 -1.74 -0.02 -0.09 -0.04 3.26 1.37 2a7yA17 HIS 64 HB3 -0.51 0.27 0.18 -0.04 3.20 3.09 2a7yA17 HIS 64 HD2 -0.20 -0.05 -0.11 -0.04 6.97 6.57 2a7yA17 HIS 64 HE1 0.06 0.04 -0.05 -0.04 7.75 7.76 2a7yA17 ALA 65 H -0.31 0.29 -0.03 -0.55 8.40 7.79 2a7yA17 ALA 65 HA -0.74 0.03 0.16 -0.75 4.34 3.04 2a7yA17 ALA 65 HB3 -0.21 0.02 0.16 -0.04 1.41 1.34 2a7yA17 GLU 66 H -0.16 0.19 0.00 -0.55 8.60 8.08 2a7yA17 GLU 66 HA -0.10 0.09 0.30 -0.75 4.29 3.83 2a7yA17 GLU 66 HB2 -0.03 0.05 -0.00 -0.04 2.09 2.07 2a7yA17 GLU 66 HB3 -0.05 0.05 0.10 -0.04 1.99 2.04 2a7yA17 GLU 66 HG2 -0.01 0.06 0.05 -0.04 2.34 2.39 2a7yA17 GLU 66 HG3 -0.07 -0.03 0.13 -0.04 2.34 2.33 2a7yA17 ALA 67 H -0.15 0.13 -0.31 -0.55 8.40 7.53 2a7yA17 ALA 67 HA 0.00 0.05 0.28 -0.75 4.34 3.92 2a7yA17 ALA 67 HB3 -0.01 0.08 0.02 -0.04 1.41 1.46 2a7yA17 GLU 68 H -0.45 0.55 -0.30 -0.55 8.60 7.86 2a7yA17 GLU 68 HA 0.07 0.03 0.26 -0.75 4.29 3.91 2a7yA17 GLU 68 HB2 -0.32 0.06 0.05 -0.04 2.09 1.84 2a7yA17 GLU 68 HB3 -0.10 0.05 0.04 -0.04 1.99 1.94 2a7yA17 GLU 68 HG2 0.31 -0.06 -0.17 -0.04 2.34 2.38 2a7yA17 GLU 68 HG3 0.53 0.23 -0.19 -0.04 2.34 2.87 2a7yA17 LYS 69 H -0.12 0.48 -0.13 -0.55 8.42 8.10 2a7yA17 LYS 69 HA -0.03 0.02 0.40 -0.75 4.32 3.96 2a7yA17 LYS 69 HB2 -0.07 0.09 0.18 -0.04 1.87 2.02 2a7yA17 LYS 69 HB3 -0.05 0.01 0.01 -0.04 1.79 1.72 2a7yA17 LYS 69 HG2 -0.04 -0.00 -0.08 -0.04 1.46 1.30 2a7yA17 LYS 69 HG3 -0.10 0.12 0.05 -0.04 1.46 1.49 2a7yA17 LYS 69 HD2 -0.05 0.02 0.01 -0.04 1.69 1.64 2a7yA17 LYS 69 HD3 -0.06 -0.04 0.00 -0.04 1.68 1.54 2a7yA17 LYS 69 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.87 2a7yA17 LYS 69 HE3 -0.03 0.05 0.01 -0.04 2.99 2.98 2a7yA17 ARG 70 H -0.05 0.46 -0.07 -0.55 8.46 8.25 2a7yA17 ARG 70 HA -0.05 0.06 0.29 -0.75 4.34 3.88 2a7yA17 ARG 70 HB2 -0.02 0.06 0.14 -0.04 1.90 2.04 2a7yA17 ARG 70 HB3 -0.03 -0.02 0.06 -0.04 1.80 1.77 2a7yA17 ARG 70 HG2 -0.04 -0.02 0.05 -0.04 1.67 1.61 2a7yA17 ARG 70 HG3 -0.04 0.16 0.16 -0.04 1.67 1.91 2a7yA17 ARG 70 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2a7yA17 ARG 70 HD3 -0.02 -0.00 0.03 -0.04 3.22 3.18 2a7yA17 ALA 71 H 0.01 0.62 -0.16 -0.55 8.40 8.31 2a7yA17 ALA 71 HA 0.02 0.02 0.29 -0.75 4.34 3.93 2a7yA17 ALA 71 HB3 0.13 -0.02 -0.22 -0.04 1.41 1.25 2a7yA17 ALA 72 H -0.02 0.57 -0.27 -0.55 8.40 8.13 2a7yA17 ALA 72 HA -0.38 -0.02 0.84 -0.75 4.34 4.03 2a7yA17 ALA 72 HB3 -0.49 0.03 0.13 -0.04 1.41 1.04 2a7yA17 ALA 73 H -0.16 0.46 -0.12 -0.55 8.40 8.04 2a7yA17 ALA 73 HA -0.17 0.06 0.37 -0.75 4.34 3.84 2a7yA17 ALA 73 HB3 -0.12 0.05 0.09 -0.04 1.41 1.39 2a7yA17 ARG 74 H -0.08 0.14 -0.46 -0.55 8.46 7.51 2a7yA17 ARG 74 HA -0.06 0.13 0.65 -0.75 4.34 4.31 2a7yA17 ARG 74 HB2 -0.03 0.05 0.05 -0.04 1.90 1.93 2a7yA17 ARG 74 HB3 0.01 -0.04 0.18 -0.04 1.80 1.91 2a7yA17 ARG 74 HG2 0.04 -0.01 -0.19 -0.04 1.67 1.47 2a7yA17 ARG 74 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 2a7yA17 ARG 74 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 2a7yA17 ARG 74 HD3 0.03 -0.04 0.01 -0.04 3.22 3.18 2a7yA17 ALA 75 H 0.01 0.63 0.01 -0.55 8.40 8.50 2a7yA17 ALA 75 HA 0.12 0.02 0.33 -0.75 4.34 4.05 2a7yA17 ALA 75 HB3 0.24 -0.03 0.15 -0.04 1.41 1.73 2a7yA17 GLY 76 H -0.17 0.46 -0.05 -0.55 8.43 8.13 2a7yA17 GLY 76 HA2 0.13 0.18 0.46 -0.51 4.01 4.27 2a7yA17 GLY 76 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.80 2a7yA17 HIS 77 H 0.09 0.26 -1.06 -0.55 8.41 7.15 2a7yA17 HIS 77 HA -0.03 0.16 0.82 -0.75 4.63 4.82 2a7yA17 HIS 77 HB2 -0.07 0.27 -0.06 -0.04 3.26 3.36 2a7yA17 HIS 77 HB3 -0.03 0.07 0.04 -0.04 3.20 3.24 2a7yA17 HIS 77 HD2 -0.05 -0.01 0.04 -0.04 6.97 6.90 2a7yA17 HIS 77 HE1 -0.01 -0.06 -0.00 -0.04 7.75 7.63 2a7yA17 ALA 78 H 0.10 0.28 0.11 -0.55 8.40 8.34 2a7yA17 ALA 78 HA 0.02 0.16 0.78 -0.75 4.34 4.55 2a7yA17 ALA 78 HB3 0.07 0.00 0.10 -0.04 1.41 1.54 2a7yA17 ALA 79 H 0.06 0.16 -0.09 -0.55 8.40 7.98 2a7yA17 ALA 79 HA 0.02 0.14 0.90 -0.75 4.34 4.65 2a7yA17 ALA 79 HB3 0.12 0.00 0.07 -0.04 1.41 1.55 2a7yA17 THR 80 H 0.01 0.23 -0.10 -0.55 8.28 7.86 2a7yA17 THR 80 HA 0.05 0.12 0.24 -0.75 4.39 4.05 2a7yA17 THR 80 HB 0.01 0.20 -0.08 -0.04 4.32 4.41 2a7yA17 THR 80 HG23 -0.05 -0.01 -0.29 -0.04 1.22 0.83