============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 15 1.000 -0.981 -12.599 13.162 -99.200 -91.000 HIS 25 0.900 15.113 -2.590 5.657 -99.200 -91.000 TYR 26 0.840 10.961 3.094 9.554 -99.200 -91.000 PHE 36 1.000 8.244 10.436 9.494 -99.200 -91.000 PHE 46 1.000 12.592 1.366 14.455 -99.200 -91.000 PHE 48 1.000 8.697 -2.033 16.929 -99.200 -91.000 TRP 59 1.040 7.038 2.635 14.609 -99.200 -91.000 TRP6 59 1.020 7.423 1.360 12.671 -99.200 -91.000 TYR 80 0.840 -3.652 4.510 18.990 -99.200 -91.000 TYR 82 0.840 6.747 11.067 17.176 -99.200 -91.000 HIS 87 0.900 11.721 14.118 16.884 -99.200 -91.000 HIS 94 0.900 -2.560 19.339 17.099 -99.200 -91.000 PHE 99 1.000 5.871 5.308 10.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7xA1 GLY 1 HA2 -1.89 -0.04 0.11 -0.51 4.01 1.69 1a7xA1 GLY 1 HA3 -0.51 0.01 0.18 -0.51 4.01 3.17 1a7xA1 VAL 2 H -0.27 0.26 0.12 -0.55 8.24 7.80 1a7xA1 VAL 2 HA -0.09 0.28 0.92 -0.75 4.13 4.48 1a7xA1 VAL 2 HB -0.01 0.01 -0.05 -0.04 2.12 2.02 1a7xA1 VAL 2 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 1a7xA1 VAL 2 HG23 0.07 -0.03 -0.14 -0.04 0.95 0.81 1a7xA1 GLN 3 H -0.04 0.52 0.32 -0.55 8.47 8.73 1a7xA1 GLN 3 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.92 1a7xA1 GLN 3 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.57 1a7xA1 GLN 3 HA -0.02 0.13 0.78 -0.75 4.36 4.49 1a7xA1 GLN 3 HB2 -0.03 0.03 0.00 -0.04 2.15 2.11 1a7xA1 GLN 3 HB3 -0.02 -0.07 0.22 -0.04 2.02 2.11 1a7xA1 GLN 3 HG2 -0.01 -0.01 -0.04 -0.04 2.40 2.30 1a7xA1 GLN 3 HG3 -0.00 0.00 -0.19 -0.04 2.39 2.16 1a7xA1 VAL 4 H 0.01 0.23 0.12 -0.55 8.24 8.04 1a7xA1 VAL 4 HA 0.03 0.22 0.91 -0.75 4.13 4.53 1a7xA1 VAL 4 HB 0.04 -0.00 0.14 -0.04 2.12 2.25 1a7xA1 VAL 4 HG13 0.06 -0.00 -0.22 -0.04 0.97 0.78 1a7xA1 VAL 4 HG23 0.04 0.01 -0.15 -0.04 0.95 0.82 1a7xA1 GLU 5 H 0.03 0.74 0.26 -0.55 8.60 9.08 1a7xA1 GLU 5 HA 0.02 0.14 0.93 -0.75 4.29 4.63 1a7xA1 GLU 5 HB2 0.02 -0.04 0.15 -0.04 2.09 2.18 1a7xA1 GLU 5 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 1a7xA1 GLU 5 HG2 0.01 0.05 -0.11 -0.04 2.34 2.25 1a7xA1 GLU 5 HG3 0.01 -0.07 -0.34 -0.04 2.34 1.91 1a7xA1 THR 6 H 0.03 0.15 0.09 -0.55 8.28 8.00 1a7xA1 THR 6 HA 0.04 0.06 0.60 -0.75 4.39 4.33 1a7xA1 THR 6 HB 0.03 0.00 0.07 -0.04 4.32 4.38 1a7xA1 THR 6 HG23 0.03 0.04 -0.35 -0.04 1.22 0.89 1a7xA1 ILE 7 H 0.04 0.59 0.51 -0.55 8.25 8.84 1a7xA1 ILE 7 HA 0.02 0.10 0.75 -0.75 4.18 4.29 1a7xA1 ILE 7 HB 0.04 0.00 -0.07 -0.04 1.89 1.82 1a7xA1 ILE 7 HG12 0.03 0.01 -0.03 -0.04 1.49 1.45 1a7xA1 ILE 7 HG13 0.03 0.02 -0.12 -0.04 1.21 1.10 1a7xA1 ILE 7 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 1a7xA1 ILE 7 HD13 0.04 -0.01 -0.19 -0.04 0.88 0.68 1a7xA1 SER 8 H 0.03 0.42 0.36 -0.55 8.46 8.72 1a7xA1 SER 8 HA 0.02 0.17 0.67 -0.75 4.49 4.60 1a7xA1 SER 8 HB2 0.02 0.10 0.10 -0.04 3.95 4.13 1a7xA1 SER 8 HB3 0.02 0.04 0.01 -0.04 3.93 3.96 1a7xA1 PRO 9 HA 0.02 -0.05 0.58 -0.51 4.44 4.47 1a7xA1 PRO 9 HB2 0.01 0.19 0.06 -0.04 2.28 2.50 1a7xA1 PRO 9 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 1a7xA1 PRO 9 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1a7xA1 PRO 9 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1a7xA1 PRO 9 HD2 0.01 0.11 0.24 -0.04 3.68 4.00 1a7xA1 PRO 9 HD3 0.02 0.15 0.13 -0.04 3.65 3.90 1a7xA1 GLY 10 H -0.01 0.00 0.13 -0.55 8.43 8.00 1a7xA1 GLY 10 HA2 -0.03 0.23 0.46 -0.51 4.01 4.17 1a7xA1 GLY 10 HA3 -0.07 -0.02 0.15 -0.51 4.01 3.56 1a7xA1 ASP 11 H -0.09 0.54 0.16 -0.55 8.40 8.47 1a7xA1 ASP 11 HA -0.03 0.21 0.52 -0.75 4.63 4.58 1a7xA1 ASP 11 HB2 -0.03 0.04 0.15 -0.04 2.71 2.82 1a7xA1 ASP 11 HB3 -0.04 0.10 0.12 -0.04 2.70 2.84 1a7xA1 GLY 12 H -0.12 0.01 -0.38 -0.55 8.43 7.40 1a7xA1 GLY 12 HA2 0.04 0.02 0.23 -0.51 4.01 3.78 1a7xA1 GLY 12 HA3 0.04 0.14 0.25 -0.51 4.01 3.94 1a7xA1 ARG 13 H -0.11 -0.10 -0.47 -0.55 8.46 7.23 1a7xA1 ARG 13 HA 0.32 0.22 0.58 -0.75 4.34 4.71 1a7xA1 ARG 13 HB2 0.07 -0.03 0.03 -0.04 1.90 1.94 1a7xA1 ARG 13 HB3 0.09 0.12 -0.04 -0.04 1.80 1.93 1a7xA1 ARG 13 HG2 -0.01 0.04 -0.16 -0.04 1.67 1.50 1a7xA1 ARG 13 HG3 0.01 -0.04 -0.09 -0.04 1.67 1.50 1a7xA1 ARG 13 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.15 1a7xA1 ARG 13 HD3 0.03 0.07 -0.11 -0.04 3.22 3.18 1a7xA1 THR 14 H -0.14 -0.01 0.07 -0.55 8.28 7.65 1a7xA1 THR 14 HA 0.01 0.23 0.91 -0.75 4.39 4.78 1a7xA1 THR 14 HB -0.11 -0.14 0.26 -0.04 4.32 4.28 1a7xA1 THR 14 HG23 -0.03 0.03 -0.02 -0.04 1.22 1.16 1a7xA1 PHE 15 H 0.20 0.27 0.08 -0.55 8.34 8.33 1a7xA1 PHE 15 HA 0.01 0.31 0.79 -0.75 4.62 4.98 1a7xA1 PHE 15 HB2 0.01 -0.07 0.02 -0.04 3.15 3.06 1a7xA1 PHE 15 HB3 0.01 0.25 0.02 -0.04 3.06 3.30 1a7xA1 PHE 15 HD2 0.02 0.18 -0.32 -0.04 7.28 7.11 1a7xA1 PHE 15 HE2 0.02 0.16 -0.39 -0.04 7.38 7.12 1a7xA1 PHE 15 HZ 0.01 -0.02 -0.20 -0.04 7.32 7.08 1a7xA1 PRO 16 HA 0.01 -0.06 0.42 -0.51 4.44 4.30 1a7xA1 PRO 16 HB2 0.05 -0.01 -0.10 -0.04 2.28 2.18 1a7xA1 PRO 16 HB3 -0.04 -0.07 -0.04 -0.04 2.02 1.83 1a7xA1 PRO 16 HG2 0.06 0.11 -0.14 -0.04 2.03 2.02 1a7xA1 PRO 16 HG3 -0.01 -0.07 -0.05 -0.04 2.03 1.86 1a7xA1 PRO 16 HD2 0.19 0.21 0.23 -0.04 3.68 4.26 1a7xA1 PRO 16 HD3 0.06 0.37 0.30 -0.04 3.65 4.33 1a7xA1 LYS 17 H 0.00 0.09 0.17 -0.55 8.42 8.13 1a7xA1 LYS 17 HA 0.03 0.21 0.87 -0.75 4.32 4.68 1a7xA1 LYS 17 HB2 0.01 -0.04 0.06 -0.04 1.87 1.86 1a7xA1 LYS 17 HB3 0.01 0.11 -0.01 -0.04 1.79 1.85 1a7xA1 LYS 17 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 1a7xA1 LYS 17 HG3 0.02 -0.02 0.05 -0.04 1.46 1.48 1a7xA1 LYS 17 HD2 0.07 0.05 -0.68 -0.04 1.69 1.08 1a7xA1 LYS 17 HD3 0.05 -0.03 -0.06 -0.04 1.68 1.61 1a7xA1 LYS 17 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 1a7xA1 LYS 17 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1a7xA1 ARG 18 H 0.01 0.16 0.11 -0.55 8.46 8.20 1a7xA1 ARG 18 HA 0.01 -0.06 0.31 -0.75 4.34 3.85 1a7xA1 ARG 18 HB2 0.01 0.01 0.13 -0.04 1.90 2.00 1a7xA1 ARG 18 HB3 0.00 0.08 -0.01 -0.04 1.80 1.83 1a7xA1 ARG 18 HG2 0.02 -0.08 -0.08 -0.04 1.67 1.49 1a7xA1 ARG 18 HG3 0.02 0.01 0.03 -0.04 1.67 1.69 1a7xA1 ARG 18 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 1a7xA1 ARG 18 HD3 0.01 0.02 0.02 -0.04 3.22 3.22 1a7xA1 GLY 19 H -0.01 0.57 0.36 -0.55 8.43 8.80 1a7xA1 GLY 19 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 1a7xA1 GLY 19 HA3 -0.02 0.11 0.51 -0.51 4.01 4.11 1a7xA1 GLN 20 H -0.03 0.47 -0.08 -0.55 8.47 8.28 1a7xA1 GLN 20 HE21 -0.00 0.04 -0.02 -0.04 6.97 6.95 1a7xA1 GLN 20 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 1a7xA1 GLN 20 HA -0.06 0.14 0.81 -0.75 4.36 4.50 1a7xA1 GLN 20 HB2 -0.06 0.02 0.11 -0.04 2.15 2.18 1a7xA1 GLN 20 HB3 -0.07 -0.08 0.07 -0.04 2.02 1.90 1a7xA1 GLN 20 HG2 -0.03 0.03 -0.06 -0.04 2.40 2.30 1a7xA1 GLN 20 HG3 -0.02 0.12 -0.18 -0.04 2.39 2.27 1a7xA1 THR 21 H -0.10 0.03 0.19 -0.55 8.28 7.85 1a7xA1 THR 21 HA -0.23 0.23 0.81 -0.75 4.39 4.45 1a7xA1 THR 21 HB -0.12 -0.17 0.14 -0.04 4.32 4.12 1a7xA1 THR 21 HG23 -0.19 0.02 -0.26 -0.04 1.22 0.75 1a7xA1 CYS 22 H -0.57 0.67 0.34 -0.55 8.50 8.40 1a7xA1 CYS 22 HA -0.25 0.15 0.79 -0.75 4.58 4.51 1a7xA1 CYS 22 HB2 -1.25 -0.04 0.08 -0.04 2.97 1.73 1a7xA1 CYS 22 HB3 -0.37 0.03 -0.04 -0.04 2.97 2.55 1a7xA1 VAL 23 H -0.16 0.64 0.35 -0.55 8.24 8.51 1a7xA1 VAL 23 HA -0.18 0.28 0.91 -0.75 4.13 4.38 1a7xA1 VAL 23 HB -0.09 -0.06 0.17 -0.04 2.12 2.10 1a7xA1 VAL 23 HG13 -0.09 0.01 -0.12 -0.04 0.97 0.73 1a7xA1 VAL 23 HG23 -0.12 0.01 -0.25 -0.04 0.95 0.55 1a7xA1 VAL 24 H -0.05 0.72 0.28 -0.55 8.24 8.64 1a7xA1 VAL 24 HA 0.05 0.20 1.26 -0.75 4.13 4.90 1a7xA1 VAL 24 HB 0.30 0.07 0.02 -0.04 2.12 2.47 1a7xA1 VAL 24 HG13 0.12 -0.02 -0.29 -0.04 0.97 0.74 1a7xA1 VAL 24 HG23 0.31 -0.01 -0.19 -0.04 0.95 1.01 1a7xA1 HIS 25 H 0.20 0.49 0.39 -0.55 8.41 8.95 1a7xA1 HIS 25 HA 0.12 0.12 0.90 -0.75 4.63 5.01 1a7xA1 HIS 25 HB2 0.07 0.04 0.15 -0.04 3.26 3.49 1a7xA1 HIS 25 HB3 0.06 0.00 0.04 -0.04 3.20 3.26 1a7xA1 HIS 25 HD2 0.03 0.01 -0.07 -0.04 6.97 6.90 1a7xA1 HIS 25 HE1 0.01 0.10 -0.54 -0.04 7.75 7.27 1a7xA1 TYR 26 H 0.02 0.12 0.29 -0.55 8.29 8.17 1a7xA1 TYR 26 HA 0.23 0.42 0.94 -0.75 4.56 5.40 1a7xA1 TYR 26 HB2 0.41 0.08 0.00 -0.04 3.06 3.51 1a7xA1 TYR 26 HB3 0.52 -0.01 -0.17 -0.04 2.98 3.28 1a7xA1 TYR 26 HD2 0.37 0.03 -0.42 -0.04 7.15 7.09 1a7xA1 TYR 26 HE2 -0.11 0.04 -0.17 -0.04 6.85 6.57 1a7xA1 THR 27 H 0.29 0.57 0.41 -0.55 8.28 9.01 1a7xA1 THR 27 HA -0.07 0.11 1.00 -0.75 4.39 4.68 1a7xA1 THR 27 HB 0.03 0.00 0.17 -0.04 4.32 4.48 1a7xA1 THR 27 HG23 -0.07 0.02 0.00 -0.04 1.22 1.14 1a7xA1 GLY 28 H -0.19 0.74 0.43 -0.55 8.43 8.86 1a7xA1 GLY 28 HA2 -0.66 0.22 1.10 -0.51 4.01 4.16 1a7xA1 GLY 28 HA3 -0.94 -0.03 0.34 -0.51 4.01 2.87 1a7xA1 MET 29 H -0.39 0.77 0.43 -0.55 8.47 8.73 1a7xA1 MET 29 HA -0.07 0.17 1.08 -0.75 4.52 4.94 1a7xA1 MET 29 HB2 -0.08 -0.03 0.02 -0.04 2.15 2.02 1a7xA1 MET 29 HB3 -0.02 0.14 -0.14 -0.04 2.03 1.97 1a7xA1 MET 29 HG2 -0.04 0.00 -0.10 -0.04 2.63 2.46 1a7xA1 MET 29 HG3 -0.05 0.07 -0.22 -0.04 2.56 2.32 1a7xA1 MET 29 HE3 -0.04 0.03 -0.16 -0.04 2.10 1.88 1a7xA1 LEU 30 H 0.13 0.77 0.25 -0.55 8.37 8.96 1a7xA1 LEU 30 HA 0.03 0.16 0.80 -0.75 4.35 4.59 1a7xA1 LEU 30 HB2 0.04 -0.08 0.14 -0.04 1.64 1.69 1a7xA1 LEU 30 HB3 0.00 -0.03 0.16 -0.04 1.64 1.73 1a7xA1 LEU 30 HG 0.14 0.06 0.05 -0.04 1.64 1.85 1a7xA1 LEU 30 HD13 -0.01 0.02 0.04 -0.04 0.93 0.94 1a7xA1 LEU 30 HD23 -0.15 0.01 0.04 -0.04 0.89 0.75 1a7xA1 GLU 31 H 0.00 0.41 0.21 -0.55 8.60 8.67 1a7xA1 GLU 31 HA -0.01 0.09 0.27 -0.75 4.29 3.89 1a7xA1 GLU 31 HB2 -0.00 0.02 0.07 -0.04 2.09 2.13 1a7xA1 GLU 31 HB3 -0.00 0.09 0.04 -0.04 1.99 2.08 1a7xA1 GLU 31 HG2 0.00 -0.05 -0.18 -0.04 2.34 2.07 1a7xA1 GLU 31 HG3 0.00 0.03 -0.06 -0.04 2.34 2.27 1a7xA1 ASP 32 H 0.00 0.04 -0.45 -0.55 8.40 7.44 1a7xA1 ASP 32 HA -0.00 0.19 0.80 -0.75 4.63 4.87 1a7xA1 ASP 32 HB2 0.00 0.05 0.15 -0.04 2.71 2.86 1a7xA1 ASP 32 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71 1a7xA1 GLY 33 H 0.00 0.51 -0.31 -0.55 8.43 8.09 1a7xA1 GLY 33 HA2 -0.01 0.01 0.22 -0.51 4.01 3.73 1a7xA1 GLY 33 HA3 -0.00 0.13 0.46 -0.51 4.01 4.09 1a7xA1 LYS 34 H 0.01 0.02 -0.42 -0.55 8.42 7.48 1a7xA1 LYS 34 HA 0.01 0.04 0.41 -0.75 4.32 4.03 1a7xA1 LYS 34 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 1a7xA1 LYS 34 HB3 0.03 -0.11 0.12 -0.04 1.79 1.79 1a7xA1 LYS 34 HG2 0.02 0.04 0.02 -0.04 1.46 1.50 1a7xA1 LYS 34 HG3 0.02 -0.01 0.00 -0.04 1.46 1.43 1a7xA1 LYS 34 HD2 0.04 -0.06 -0.06 -0.04 1.69 1.57 1a7xA1 LYS 34 HD3 0.10 -0.05 -0.53 -0.04 1.68 1.15 1a7xA1 LYS 34 HE2 0.04 0.03 0.00 -0.04 2.99 3.02 1a7xA1 LYS 34 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.94 1a7xA1 LYS 35 H 0.00 0.12 0.27 -0.55 8.42 8.26 1a7xA1 LYS 35 HA -0.08 0.15 0.83 -0.75 4.32 4.47 1a7xA1 LYS 35 HB2 -0.03 0.03 0.22 -0.04 1.87 2.05 1a7xA1 LYS 35 HB3 -0.03 -0.01 0.12 -0.04 1.79 1.82 1a7xA1 LYS 35 HG2 -0.15 0.07 0.18 -0.04 1.46 1.52 1a7xA1 LYS 35 HG3 -0.08 -0.00 0.04 -0.04 1.46 1.38 1a7xA1 LYS 35 HD2 -0.07 -0.05 0.00 -0.04 1.69 1.53 1a7xA1 LYS 35 HD3 -0.05 0.02 0.01 -0.04 1.68 1.62 1a7xA1 LYS 35 HE2 -0.05 0.04 -0.20 -0.04 2.99 2.75 1a7xA1 LYS 35 HE3 -0.10 -0.06 -0.27 -0.04 2.99 2.53 1a7xA1 PHE 36 H -0.35 0.50 0.37 -0.55 8.34 8.30 1a7xA1 PHE 36 HA -0.01 0.26 1.08 -0.75 4.62 5.20 1a7xA1 PHE 36 HB2 -0.01 0.04 0.09 -0.04 3.15 3.22 1a7xA1 PHE 36 HB3 -0.03 0.02 -0.09 -0.04 3.06 2.92 1a7xA1 PHE 36 HD2 -0.01 -0.00 -0.26 -0.04 7.28 6.96 1a7xA1 PHE 36 HE2 -0.04 0.02 -0.22 -0.04 7.38 7.09 1a7xA1 PHE 36 HZ -0.10 -0.04 -0.12 -0.04 7.32 7.01 1a7xA1 ASP 37 H -0.40 0.26 0.28 -0.55 8.40 7.98 1a7xA1 ASP 37 HA -0.02 0.13 0.55 -0.75 4.63 4.55 1a7xA1 ASP 37 HB2 0.22 0.23 -0.30 -0.04 2.71 2.82 1a7xA1 ASP 37 HB3 -0.10 -0.11 -0.11 -0.04 2.70 2.34 1a7xA1 SER 38 H -0.08 0.32 0.17 -0.55 8.46 8.32 1a7xA1 SER 38 HA -0.42 0.17 0.72 -0.75 4.49 4.20 1a7xA1 SER 38 HB2 -0.12 0.12 0.16 -0.04 3.95 4.06 1a7xA1 SER 38 HB3 -0.10 0.03 0.01 -0.04 3.93 3.83 1a7xA1 SER 39 H -0.68 0.46 0.34 -0.55 8.46 8.03 1a7xA1 SER 39 HA -0.08 0.15 0.61 -0.75 4.49 4.42 1a7xA1 SER 39 HB2 0.07 0.39 0.27 -0.04 3.95 4.63 1a7xA1 SER 39 HB3 -0.14 -0.01 0.19 -0.04 3.93 3.93 1a7xA1 ARG 40 H -0.09 0.12 -0.05 -0.55 8.46 7.89 1a7xA1 ARG 40 HA -0.11 0.12 0.40 -0.75 4.34 4.00 1a7xA1 ARG 40 HB2 -0.09 -0.03 0.10 -0.04 1.90 1.83 1a7xA1 ARG 40 HB3 -0.11 0.08 0.02 -0.04 1.80 1.75 1a7xA1 ARG 40 HG2 -0.42 0.06 0.02 -0.04 1.67 1.29 1a7xA1 ARG 40 HG3 -0.15 -0.11 0.04 -0.04 1.67 1.41 1a7xA1 ARG 40 HD2 -0.07 -0.00 -0.04 -0.04 3.22 3.06 1a7xA1 ARG 40 HD3 -0.11 0.04 -0.02 -0.04 3.22 3.09 1a7xA1 ASP 41 H -0.06 0.08 -0.36 -0.55 8.40 7.51 1a7xA1 ASP 41 HA -0.03 0.11 0.37 -0.75 4.63 4.33 1a7xA1 ASP 41 HB2 -0.03 0.11 0.02 -0.04 2.71 2.77 1a7xA1 ASP 41 HB3 -0.02 0.04 0.06 -0.04 2.70 2.74 1a7xA1 ARG 42 H -0.00 0.19 -0.42 -0.55 8.46 7.68 1a7xA1 ARG 42 HA 0.02 0.17 0.90 -0.75 4.34 4.67 1a7xA1 ARG 42 HB2 0.04 0.08 0.11 -0.04 1.90 2.09 1a7xA1 ARG 42 HB3 0.04 -0.01 0.15 -0.04 1.80 1.93 1a7xA1 ARG 42 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 1a7xA1 ARG 42 HG3 0.01 0.01 0.02 -0.04 1.67 1.66 1a7xA1 ARG 42 HD2 0.05 0.01 0.03 -0.04 3.22 3.28 1a7xA1 ARG 42 HD3 0.05 -0.02 0.01 -0.04 3.22 3.21 1a7xA1 ASN 43 H 0.02 0.15 -0.40 -0.55 8.53 7.76 1a7xA1 ASN 43 HD21 -0.02 -0.05 0.03 -0.04 7.03 6.96 1a7xA1 ASN 43 HD22 -0.01 -0.07 0.07 -0.04 7.74 7.69 1a7xA1 ASN 43 HA 0.05 -0.01 0.30 -0.75 4.76 4.35 1a7xA1 ASN 43 HB2 0.02 0.12 -0.26 -0.04 2.88 2.71 1a7xA1 ASN 43 HB3 0.03 -0.07 0.17 -0.04 2.79 2.88 1a7xA1 LYS 44 H 0.10 0.28 -0.31 -0.55 8.42 7.93 1a7xA1 LYS 44 HA 0.06 0.16 0.87 -0.75 4.32 4.67 1a7xA1 LYS 44 HB2 0.06 -0.07 0.00 -0.04 1.87 1.82 1a7xA1 LYS 44 HB3 0.04 0.08 0.00 -0.04 1.79 1.87 1a7xA1 LYS 44 HG2 0.03 -0.02 0.05 -0.04 1.46 1.47 1a7xA1 LYS 44 HG3 0.04 0.12 -0.16 -0.04 1.46 1.41 1a7xA1 LYS 44 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.67 1a7xA1 LYS 44 HD3 0.03 -0.02 0.00 -0.04 1.68 1.66 1a7xA1 LYS 44 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1a7xA1 LYS 44 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1a7xA1 PRO 45 HA -0.46 0.05 0.69 -0.51 4.44 4.21 1a7xA1 PRO 45 HB2 -0.13 -0.00 -0.12 -0.04 2.28 1.99 1a7xA1 PRO 45 HB3 -0.33 0.02 -0.04 -0.04 2.02 1.64 1a7xA1 PRO 45 HG2 -0.07 0.02 -0.00 -0.04 2.03 1.94 1a7xA1 PRO 45 HG3 -0.15 0.03 -0.03 -0.04 2.03 1.84 1a7xA1 PRO 45 HD2 -0.03 0.10 0.17 -0.04 3.68 3.88 1a7xA1 PRO 45 HD3 0.02 0.19 0.17 -0.04 3.65 3.99 1a7xA1 PHE 46 H 0.09 0.52 0.37 -0.55 8.34 8.77 1a7xA1 PHE 46 HA 0.01 0.11 0.60 -0.75 4.62 4.59 1a7xA1 PHE 46 HB2 0.28 -0.03 0.09 -0.04 3.15 3.45 1a7xA1 PHE 46 HB3 0.13 -0.04 0.11 -0.04 3.06 3.22 1a7xA1 PHE 46 HD2 -0.29 -0.01 -0.06 -0.04 7.28 6.88 1a7xA1 PHE 46 HE2 -0.96 -0.02 -0.07 -0.04 7.38 6.29 1a7xA1 PHE 46 HZ -0.43 -0.00 -0.05 -0.04 7.32 6.79 1a7xA1 LYS 47 H -0.43 0.23 0.20 -0.55 8.42 7.87 1a7xA1 LYS 47 HA -0.37 0.41 1.16 -0.75 4.32 4.76 1a7xA1 LYS 47 HB2 -0.19 -0.02 0.04 -0.04 1.87 1.66 1a7xA1 LYS 47 HB3 -0.22 -0.04 -0.06 -0.04 1.79 1.43 1a7xA1 LYS 47 HG2 -0.16 0.00 -0.13 -0.04 1.46 1.14 1a7xA1 LYS 47 HG3 -0.12 0.07 -0.37 -0.04 1.46 1.00 1a7xA1 LYS 47 HD2 -0.08 0.00 -0.07 -0.04 1.69 1.49 1a7xA1 LYS 47 HD3 -0.11 -0.04 -0.11 -0.04 1.68 1.38 1a7xA1 LYS 47 HE2 -0.09 -0.03 -0.12 -0.04 2.99 2.72 1a7xA1 LYS 47 HE3 -0.06 0.06 -0.09 -0.04 2.99 2.86 1a7xA1 PHE 48 H -0.59 0.53 0.29 -0.55 8.34 8.02 1a7xA1 PHE 48 HA -0.33 0.16 0.50 -0.75 4.62 4.20 1a7xA1 PHE 48 HB2 -0.28 -0.04 -0.03 -0.04 3.15 2.75 1a7xA1 PHE 48 HB3 -0.71 0.12 -0.13 -0.04 3.06 2.30 1a7xA1 PHE 48 HD2 -0.60 0.02 -0.43 -0.04 7.28 6.23 1a7xA1 PHE 48 HE2 -0.27 -0.00 -0.24 -0.04 7.38 6.84 1a7xA1 PHE 48 HZ 0.12 0.08 -0.21 -0.04 7.32 7.27 1a7xA1 MET 49 H 0.02 0.20 0.11 -0.55 8.47 8.26 1a7xA1 MET 49 HA -0.15 0.28 0.95 -0.75 4.52 4.85 1a7xA1 MET 49 HB2 -0.07 0.01 -0.08 -0.04 2.15 1.97 1a7xA1 MET 49 HB3 -0.02 -0.06 0.03 -0.04 2.03 1.93 1a7xA1 MET 49 HG2 -0.03 0.06 -0.32 -0.04 2.63 2.30 1a7xA1 MET 49 HG3 -0.06 0.06 -0.50 -0.04 2.56 2.02 1a7xA1 MET 49 HE3 -0.05 -0.01 -0.09 -0.04 2.10 1.91 1a7xA1 LEU 50 H -0.07 0.74 0.29 -0.55 8.37 8.78 1a7xA1 LEU 50 HA 0.13 0.01 0.52 -0.75 4.35 4.25 1a7xA1 LEU 50 HB2 -0.02 0.19 0.12 -0.04 1.64 1.89 1a7xA1 LEU 50 HB3 0.02 -0.11 -0.09 -0.04 1.64 1.41 1a7xA1 LEU 50 HG 0.09 -0.02 -0.08 -0.04 1.64 1.59 1a7xA1 LEU 50 HD13 0.20 0.01 -0.10 -0.04 0.93 1.01 1a7xA1 LEU 50 HD23 0.04 0.01 -0.35 -0.04 0.89 0.54 1a7xA1 GLY 51 H 0.05 0.15 0.19 -0.55 8.43 8.28 1a7xA1 GLY 51 HA2 0.02 0.05 0.36 -0.51 4.01 3.93 1a7xA1 GLY 51 HA3 0.01 0.18 0.72 -0.51 4.01 4.41 1a7xA1 LYS 52 H 0.03 0.33 -0.23 -0.55 8.42 7.99 1a7xA1 LYS 52 HA -0.00 0.20 0.34 -0.75 4.32 4.11 1a7xA1 LYS 52 HB2 -0.00 -0.01 -0.07 -0.04 1.87 1.74 1a7xA1 LYS 52 HB3 0.01 -0.05 0.02 -0.04 1.79 1.72 1a7xA1 LYS 52 HG2 -0.01 0.04 0.12 -0.04 1.46 1.58 1a7xA1 LYS 52 HG3 -0.01 0.03 0.01 -0.04 1.46 1.46 1a7xA1 LYS 52 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.60 1a7xA1 LYS 52 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1a7xA1 LYS 52 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1a7xA1 LYS 52 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1a7xA1 GLN 53 H 0.01 -0.04 -0.36 -0.55 8.47 7.53 1a7xA1 GLN 53 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1a7xA1 GLN 53 HE22 -0.01 0.05 -0.05 -0.04 7.69 7.63 1a7xA1 GLN 53 HA -0.02 -0.03 0.29 -0.75 4.36 3.86 1a7xA1 GLN 53 HB2 -0.01 0.18 0.01 -0.04 2.15 2.29 1a7xA1 GLN 53 HB3 -0.02 -0.02 0.15 -0.04 2.02 2.10 1a7xA1 GLN 53 HG2 -0.01 -0.05 -0.03 -0.04 2.40 2.27 1a7xA1 GLN 53 HG3 -0.01 0.09 -0.28 -0.04 2.39 2.15 1a7xA1 GLU 54 H -0.01 -0.05 -0.21 -0.55 8.60 7.79 1a7xA1 GLU 54 HA -0.01 0.31 0.99 -0.75 4.29 4.82 1a7xA1 GLU 54 HB2 -0.01 0.02 0.14 -0.04 2.09 2.20 1a7xA1 GLU 54 HB3 -0.01 0.16 -0.18 -0.04 1.99 1.92 1a7xA1 GLU 54 HG2 0.01 -0.07 -0.07 -0.04 2.34 2.17 1a7xA1 GLU 54 HG3 -0.02 -0.00 -0.20 -0.04 2.34 2.08 1a7xA1 VAL 55 H -0.06 0.20 0.01 -0.55 8.24 7.84 1a7xA1 VAL 55 HA -0.06 0.23 0.66 -0.75 4.13 4.21 1a7xA1 VAL 55 HB -0.26 -0.05 0.05 -0.04 2.12 1.82 1a7xA1 VAL 55 HG13 -0.59 0.01 -0.15 -0.04 0.97 0.20 1a7xA1 VAL 55 HG23 -0.41 -0.00 -0.18 -0.04 0.95 0.32 1a7xA1 ILE 56 H 0.05 0.12 0.08 -0.55 8.25 7.95 1a7xA1 ILE 56 HA -0.14 0.18 0.42 -0.75 4.18 3.89 1a7xA1 ILE 56 HB -0.20 0.12 0.11 -0.04 1.89 1.88 1a7xA1 ILE 56 HG12 0.18 0.04 0.05 -0.04 1.49 1.72 1a7xA1 ILE 56 HG13 0.05 -0.27 -0.05 -0.04 1.21 0.90 1a7xA1 ILE 56 HG23 -0.61 0.03 -0.06 -0.04 0.93 0.25 1a7xA1 ILE 56 HD13 -0.10 0.05 -0.01 -0.04 0.88 0.78 1a7xA1 ARG 57 H -0.15 0.26 0.11 -0.55 8.46 8.13 1a7xA1 ARG 57 HA -0.08 0.03 0.30 -0.75 4.34 3.83 1a7xA1 ARG 57 HB2 -0.26 0.06 0.15 -0.04 1.90 1.80 1a7xA1 ARG 57 HB3 -0.39 0.06 0.14 -0.04 1.80 1.57 1a7xA1 ARG 57 HG2 -0.41 -0.04 -0.09 -0.04 1.67 1.09 1a7xA1 ARG 57 HG3 -0.22 -0.03 0.06 -0.04 1.67 1.44 1a7xA1 ARG 57 HD2 -0.45 0.03 0.04 -0.04 3.22 2.80 1a7xA1 ARG 57 HD3 -1.56 0.04 0.01 -0.04 3.22 1.67 1a7xA1 GLY 58 H -0.01 0.65 -0.00 -0.55 8.43 8.51 1a7xA1 GLY 58 HA2 0.20 0.05 0.31 -0.51 4.01 4.05 1a7xA1 GLY 58 HA3 0.01 0.11 0.20 -0.51 4.01 3.82 1a7xA1 TRP 59 H 0.02 0.28 -0.41 -0.55 7.97 7.31 1a7xA1 TRP 59 HE1 -0.50 0.03 -0.08 -0.04 10.20 9.60 1a7xA1 TRP 59 HA -0.17 0.07 0.40 -0.75 4.62 4.17 1a7xA1 TRP 59 HB2 -0.37 0.15 0.03 -0.04 3.23 3.00 1a7xA1 TRP 59 HB3 -0.70 0.01 -0.16 -0.04 3.23 2.34 1a7xA1 TRP 59 HD1 -0.29 -0.11 0.00 -0.04 7.22 6.78 1a7xA1 TRP 59 HE3 0.01 -0.03 -0.07 -0.04 7.59 7.46 1a7xA1 TRP 59 HZ2 -1.71 0.00 -0.15 -0.04 7.44 5.54 1a7xA1 TRP 59 HZ3 0.04 0.01 -0.16 -0.04 7.13 6.98 1a7xA1 TRP 59 HH2 -0.45 -0.02 -0.18 -0.04 7.19 6.50 1a7xA1 GLU 60 H 0.10 0.33 -0.21 -0.55 8.60 8.28 1a7xA1 GLU 60 HA 0.30 0.02 0.18 -0.75 4.29 4.03 1a7xA1 GLU 60 HB2 0.05 0.12 0.10 -0.04 2.09 2.31 1a7xA1 GLU 60 HB3 0.09 0.01 -0.06 -0.04 1.99 1.99 1a7xA1 GLU 60 HG2 0.25 -0.01 -0.08 -0.04 2.34 2.46 1a7xA1 GLU 60 HG3 0.01 0.06 -0.08 -0.04 2.34 2.29 1a7xA1 GLU 61 H 0.11 0.60 -0.08 -0.55 8.60 8.68 1a7xA1 GLU 61 HA 0.11 0.11 0.49 -0.75 4.29 4.24 1a7xA1 GLU 61 HB2 0.20 0.09 0.05 -0.04 2.09 2.39 1a7xA1 GLU 61 HB3 0.16 0.01 -0.04 -0.04 1.99 2.09 1a7xA1 GLU 61 HG2 0.09 0.03 0.00 -0.04 2.34 2.43 1a7xA1 GLU 61 HG3 0.08 -0.08 -0.09 -0.04 2.34 2.20 1a7xA1 GLY 62 H 0.11 0.34 -0.38 -0.55 8.43 7.96 1a7xA1 GLY 62 HA2 0.07 0.05 0.35 -0.51 4.01 3.97 1a7xA1 GLY 62 HA3 0.05 0.08 0.23 -0.51 4.01 3.86 1a7xA1 VAL 63 H 0.25 0.63 -0.05 -0.55 8.24 8.51 1a7xA1 VAL 63 HA 0.19 0.02 0.36 -0.75 4.13 3.94 1a7xA1 VAL 63 HB 0.42 0.13 0.04 -0.04 2.12 2.67 1a7xA1 VAL 63 HG13 0.09 -0.02 -0.15 -0.04 0.97 0.86 1a7xA1 VAL 63 HG23 0.52 -0.03 -0.07 -0.04 0.95 1.32 1a7xA1 ALA 64 H 0.17 0.38 -0.37 -0.55 8.40 8.04 1a7xA1 ALA 64 HA 0.14 0.02 0.38 -0.75 4.34 4.12 1a7xA1 ALA 64 HB3 0.10 0.02 0.05 -0.04 1.41 1.54 1a7xA1 GLN 65 H 0.14 0.33 -0.69 -0.55 8.47 7.71 1a7xA1 GLN 65 HE21 0.03 -0.06 -0.04 -0.04 6.97 6.85 1a7xA1 GLN 65 HE22 0.06 0.39 -0.01 -0.04 7.69 8.09 1a7xA1 GLN 65 HA 0.15 0.13 0.72 -0.75 4.36 4.60 1a7xA1 GLN 65 HB2 0.10 0.16 0.06 -0.04 2.15 2.43 1a7xA1 GLN 65 HB3 0.10 -0.10 0.13 -0.04 2.02 2.10 1a7xA1 GLN 65 HG2 0.04 -0.05 -0.04 -0.04 2.40 2.31 1a7xA1 GLN 65 HG3 0.07 0.12 -0.05 -0.04 2.39 2.49 1a7xA1 MET 66 H 0.20 0.54 -0.32 -0.55 8.47 8.34 1a7xA1 MET 66 HA 0.12 0.07 0.74 -0.75 4.52 4.70 1a7xA1 MET 66 HB2 0.10 0.10 0.08 -0.04 2.15 2.39 1a7xA1 MET 66 HB3 0.05 -0.01 -0.02 -0.04 2.03 2.01 1a7xA1 MET 66 HG2 0.09 -0.04 -0.18 -0.04 2.63 2.46 1a7xA1 MET 66 HG3 0.12 0.14 -0.21 -0.04 2.56 2.57 1a7xA1 MET 66 HE3 0.10 -0.01 -0.23 -0.04 2.10 1.91 1a7xA1 SER 67 H -0.12 0.05 0.15 -0.55 8.46 7.99 1a7xA1 SER 67 HA -0.63 0.46 0.82 -0.75 4.49 4.38 1a7xA1 SER 67 HB2 -0.48 -0.11 0.07 -0.04 3.95 3.39 1a7xA1 SER 67 HB3 -1.21 0.13 -0.19 -0.04 3.93 2.63 1a7xA1 VAL 68 H -0.21 0.50 0.27 -0.55 8.24 8.25 1a7xA1 VAL 68 HA -0.07 0.08 0.39 -0.75 4.13 3.78 1a7xA1 VAL 68 HB -0.08 -0.11 0.19 -0.04 2.12 2.08 1a7xA1 VAL 68 HG13 -0.04 0.02 -0.11 -0.04 0.97 0.79 1a7xA1 VAL 68 HG23 -0.07 0.04 -0.03 -0.04 0.95 0.84 1a7xA1 GLY 69 H -0.02 0.65 0.31 -0.55 8.43 8.82 1a7xA1 GLY 69 HA2 -0.00 0.05 0.41 -0.51 4.01 3.96 1a7xA1 GLY 69 HA3 -0.02 0.05 0.67 -0.51 4.01 4.20 1a7xA1 GLN 70 H -0.02 0.33 -0.09 -0.55 8.47 8.14 1a7xA1 GLN 70 HE21 0.08 0.11 -0.05 -0.04 6.97 7.06 1a7xA1 GLN 70 HE22 0.05 -0.01 -0.10 -0.04 7.69 7.59 1a7xA1 GLN 70 HA 0.01 0.26 0.22 -0.75 4.36 4.10 1a7xA1 GLN 70 HB2 -0.03 -0.15 0.16 -0.04 2.15 2.09 1a7xA1 GLN 70 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1a7xA1 GLN 70 HG2 0.04 0.08 -0.13 -0.04 2.40 2.35 1a7xA1 GLN 70 HG3 0.02 -0.01 0.17 -0.04 2.39 2.53 1a7xA1 ARG 71 H 0.03 0.65 0.39 -0.55 8.46 8.98 1a7xA1 ARG 71 HA 0.08 0.35 1.13 -0.75 4.34 5.14 1a7xA1 ARG 71 HB2 0.05 0.06 0.05 -0.04 1.90 2.02 1a7xA1 ARG 71 HB3 0.04 -0.14 0.20 -0.04 1.80 1.87 1a7xA1 ARG 71 HG2 0.05 -0.07 -0.14 -0.04 1.67 1.48 1a7xA1 ARG 71 HG3 0.08 0.13 -0.06 -0.04 1.67 1.79 1a7xA1 ARG 71 HD2 0.06 0.01 -0.06 -0.04 3.22 3.19 1a7xA1 ARG 71 HD3 0.04 0.00 -0.05 -0.04 3.22 3.17 1a7xA1 ALA 72 H 0.09 0.69 0.39 -0.55 8.40 9.02 1a7xA1 ALA 72 HA 0.05 0.09 1.07 -0.75 4.34 4.79 1a7xA1 ALA 72 HB3 0.06 0.00 -0.23 -0.04 1.41 1.20 1a7xA1 LYS 73 H 0.04 0.70 0.36 -0.55 8.42 8.96 1a7xA1 LYS 73 HA 0.06 0.30 1.00 -0.75 4.32 4.93 1a7xA1 LYS 73 HB2 0.03 -0.01 0.09 -0.04 1.87 1.94 1a7xA1 LYS 73 HB3 0.03 -0.01 0.21 -0.04 1.79 1.97 1a7xA1 LYS 73 HG2 0.02 -0.01 -0.25 -0.04 1.46 1.19 1a7xA1 LYS 73 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 1a7xA1 LYS 73 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1a7xA1 LYS 73 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1a7xA1 LYS 73 HE2 0.00 -0.02 -0.11 -0.04 2.99 2.82 1a7xA1 LYS 73 HE3 0.00 0.00 -0.08 -0.04 2.99 2.87 1a7xA1 LEU 74 H 0.06 0.61 0.36 -0.55 8.37 8.86 1a7xA1 LEU 74 HA 0.01 0.40 1.07 -0.75 4.35 5.08 1a7xA1 LEU 74 HB2 0.00 -0.12 0.08 -0.04 1.64 1.56 1a7xA1 LEU 74 HB3 -0.04 0.03 -0.04 -0.04 1.64 1.55 1a7xA1 LEU 74 HG -0.01 -0.00 -0.17 -0.04 1.64 1.42 1a7xA1 LEU 74 HD13 -0.25 -0.00 -0.14 -0.04 0.93 0.49 1a7xA1 LEU 74 HD23 0.03 0.02 -0.24 -0.04 0.89 0.66 1a7xA1 THR 75 H 0.00 0.55 0.29 -0.55 8.28 8.57 1a7xA1 THR 75 HA 0.01 0.31 1.01 -0.75 4.39 4.97 1a7xA1 THR 75 HB -0.01 -0.05 0.16 -0.04 4.32 4.38 1a7xA1 THR 75 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.05 1a7xA1 ILE 76 H 0.02 0.68 0.25 -0.55 8.25 8.65 1a7xA1 ILE 76 HA -0.02 0.29 0.95 -0.75 4.18 4.65 1a7xA1 ILE 76 HB 0.08 -0.08 0.10 -0.04 1.89 1.95 1a7xA1 ILE 76 HG12 -0.01 0.06 -0.21 -0.04 1.49 1.28 1a7xA1 ILE 76 HG13 0.04 -0.04 -0.47 -0.04 1.21 0.69 1a7xA1 ILE 76 HG23 0.07 0.02 -0.21 -0.04 0.93 0.78 1a7xA1 ILE 76 HD13 -0.11 -0.03 -0.23 -0.04 0.88 0.47 1a7xA1 SER 77 H -0.05 0.68 0.27 -0.55 8.46 8.82 1a7xA1 SER 77 HA 0.01 0.07 0.53 -0.75 4.49 4.35 1a7xA1 SER 77 HB2 0.01 -0.07 0.09 -0.04 3.95 3.93 1a7xA1 SER 77 HB3 -0.04 0.06 0.09 -0.04 3.93 3.99 1a7xA1 PRO 78 HA 0.06 0.12 0.29 -0.51 4.44 4.40 1a7xA1 PRO 78 HB2 0.09 -0.01 -0.05 -0.04 2.28 2.27 1a7xA1 PRO 78 HB3 0.07 -0.02 -0.06 -0.04 2.02 1.97 1a7xA1 PRO 78 HG2 0.09 0.11 -0.13 -0.04 2.03 2.06 1a7xA1 PRO 78 HG3 0.07 0.12 -0.80 -0.04 2.03 1.38 1a7xA1 PRO 78 HD2 0.05 0.09 0.12 -0.04 3.68 3.89 1a7xA1 PRO 78 HD3 0.04 0.14 0.14 -0.04 3.65 3.93 1a7xA1 ASP 79 H 0.08 0.20 -0.19 -0.55 8.40 7.95 1a7xA1 ASP 79 HA 0.05 0.04 0.39 -0.75 4.63 4.36 1a7xA1 ASP 79 HB2 0.10 0.04 0.09 -0.04 2.71 2.90 1a7xA1 ASP 79 HB3 0.08 -0.02 0.06 -0.04 2.70 2.79 1a7xA1 TYR 80 H 0.18 0.53 -0.58 -0.55 8.29 7.87 1a7xA1 TYR 80 HA -0.04 0.16 0.80 -0.75 4.56 4.72 1a7xA1 TYR 80 HB2 -0.02 0.20 0.01 -0.04 3.06 3.20 1a7xA1 TYR 80 HB3 -0.04 -0.20 0.06 -0.04 2.98 2.76 1a7xA1 TYR 80 HD2 -0.02 -0.09 -0.36 -0.04 7.15 6.65 1a7xA1 TYR 80 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.74 1a7xA1 ALA 81 H 0.01 0.43 -0.31 -0.55 8.40 7.98 1a7xA1 ALA 81 HA -0.21 0.01 0.77 -0.75 4.34 4.16 1a7xA1 ALA 81 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 1a7xA1 TYR 82 H 0.09 0.19 0.18 -0.55 8.29 8.20 1a7xA1 TYR 82 HA -0.02 0.23 0.70 -0.75 4.56 4.72 1a7xA1 TYR 82 HB2 -0.03 0.03 0.02 -0.04 3.06 3.04 1a7xA1 TYR 82 HB3 -0.02 0.09 -0.03 -0.04 2.98 2.98 1a7xA1 TYR 82 HD2 -0.03 0.06 -0.07 -0.04 7.15 7.06 1a7xA1 TYR 82 HE2 -0.01 0.02 -0.09 -0.04 6.85 6.73 1a7xA1 GLY 83 H 0.03 0.24 0.02 -0.55 8.43 8.17 1a7xA1 GLY 83 HA2 0.02 0.01 0.09 -0.51 4.01 3.62 1a7xA1 GLY 83 HA3 0.00 0.05 0.29 -0.51 4.01 3.84 1a7xA1 ALA 84 H -0.04 0.17 0.17 -0.55 8.40 8.15 1a7xA1 ALA 84 HA -0.75 0.03 0.53 -0.75 4.34 3.39 1a7xA1 ALA 84 HB3 -0.04 0.03 0.14 -0.04 1.41 1.49 1a7xA1 THR 85 H -0.04 0.25 -0.13 -0.55 8.28 7.82 1a7xA1 THR 85 HA -0.05 0.07 0.35 -0.75 4.39 4.00 1a7xA1 THR 85 HB 0.03 0.16 0.11 -0.04 4.32 4.58 1a7xA1 THR 85 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1a7xA1 GLY 86 H 0.03 0.29 -0.10 -0.55 8.43 8.10 1a7xA1 GLY 86 HA2 0.02 -0.06 0.07 -0.51 4.01 3.53 1a7xA1 GLY 86 HA3 -0.05 0.17 0.10 -0.51 4.01 3.72 1a7xA1 HIS 87 H -0.13 0.66 0.09 -0.55 8.41 8.48 1a7xA1 HIS 87 HA -0.14 0.21 0.76 -0.75 4.63 4.71 1a7xA1 HIS 87 HB2 -0.82 -0.00 -0.04 -0.04 3.26 2.36 1a7xA1 HIS 87 HB3 -0.49 -0.14 0.20 -0.04 3.20 2.73 1a7xA1 HIS 87 HD2 -0.08 0.07 -0.02 -0.04 6.97 6.90 1a7xA1 HIS 87 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.65 1a7xA1 PRO 88 HA -0.08 -0.06 0.31 -0.51 4.44 4.10 1a7xA1 PRO 88 HB2 -0.03 0.01 0.12 -0.04 2.28 2.34 1a7xA1 PRO 88 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 1a7xA1 PRO 88 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1a7xA1 PRO 88 HG3 -0.01 0.15 0.03 -0.04 2.03 2.16 1a7xA1 PRO 88 HD2 0.12 0.08 0.10 -0.04 3.68 3.93 1a7xA1 PRO 88 HD3 0.04 0.31 -0.16 -0.04 3.65 3.80 1a7xA1 GLY 89 H -0.10 0.14 0.08 -0.55 8.43 8.00 1a7xA1 GLY 89 HA2 -0.08 0.00 0.32 -0.51 4.01 3.74 1a7xA1 GLY 89 HA3 -0.11 0.12 0.45 -0.51 4.01 3.96 1a7xA1 ILE 90 H -0.28 0.55 -0.22 -0.55 8.25 7.75 1a7xA1 ILE 90 HA -0.12 0.16 0.86 -0.75 4.18 4.33 1a7xA1 ILE 90 HB -0.43 -0.01 0.12 -0.04 1.89 1.53 1a7xA1 ILE 90 HG12 -0.59 0.14 -0.18 -0.04 1.49 0.81 1a7xA1 ILE 90 HG13 -0.53 -0.06 -0.05 -0.04 1.21 0.54 1a7xA1 ILE 90 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.80 1a7xA1 ILE 90 HD13 -0.11 0.02 -0.11 -0.04 0.88 0.65 1a7xA1 ILE 91 H -0.26 0.61 0.21 -0.55 8.25 8.26 1a7xA1 ILE 91 HA -0.29 0.19 0.74 -0.75 4.18 4.06 1a7xA1 ILE 91 HB -0.34 -0.18 0.14 -0.04 1.89 1.47 1a7xA1 ILE 91 HG12 -0.44 -0.00 -0.06 -0.04 1.49 0.95 1a7xA1 ILE 91 HG13 -0.75 -0.04 -0.07 -0.04 1.21 0.31 1a7xA1 ILE 91 HG23 -0.15 0.05 -0.06 -0.04 0.93 0.74 1a7xA1 ILE 91 HD13 -1.08 0.04 -0.21 -0.04 0.88 -0.41 1a7xA1 PRO 92 HA -0.06 0.11 0.54 -0.51 4.44 4.52 1a7xA1 PRO 92 HB2 -0.02 0.15 0.01 -0.04 2.28 2.38 1a7xA1 PRO 92 HB3 -0.04 0.01 0.05 -0.04 2.02 2.00 1a7xA1 PRO 92 HG2 -0.04 -0.02 -0.01 -0.04 2.03 1.92 1a7xA1 PRO 92 HG3 -0.04 0.02 0.03 -0.04 2.03 2.00 1a7xA1 PRO 92 HD2 -0.13 0.06 0.24 -0.04 3.68 3.80 1a7xA1 PRO 92 HD3 -0.09 0.22 -0.01 -0.04 3.65 3.73 1a7xA1 PRO 93 HA -0.15 0.07 0.23 -0.51 4.44 4.09 1a7xA1 PRO 93 HB2 0.05 -0.06 -0.01 -0.04 2.28 2.22 1a7xA1 PRO 93 HB3 -0.22 0.25 0.12 -0.04 2.02 2.12 1a7xA1 PRO 93 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.03 1a7xA1 PRO 93 HG3 -0.05 0.19 0.03 -0.04 2.03 2.15 1a7xA1 PRO 93 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 1a7xA1 PRO 93 HD3 -0.04 0.10 0.15 -0.04 3.65 3.82 1a7xA1 HIS 94 H -0.23 0.60 0.16 -0.55 8.41 8.40 1a7xA1 HIS 94 HA 0.02 -0.09 0.16 -0.75 4.63 3.97 1a7xA1 HIS 94 HB2 0.00 0.17 -0.10 -0.04 3.26 3.30 1a7xA1 HIS 94 HB3 0.01 -0.06 0.11 -0.04 3.20 3.21 1a7xA1 HIS 94 HD2 0.00 0.07 -0.22 -0.04 6.97 6.78 1a7xA1 HIS 94 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 1a7xA1 ALA 95 H 0.03 0.13 -0.18 -0.55 8.40 7.83 1a7xA1 ALA 95 HA 0.03 0.13 0.49 -0.75 4.34 4.23 1a7xA1 ALA 95 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31 1a7xA1 THR 96 H 0.02 0.15 0.23 -0.55 8.28 8.13 1a7xA1 THR 96 HA 0.03 0.24 0.83 -0.75 4.39 4.73 1a7xA1 THR 96 HB 0.01 -0.08 0.16 -0.04 4.32 4.37 1a7xA1 THR 96 HG23 0.00 0.02 -0.18 -0.04 1.22 1.02 1a7xA1 LEU 97 H 0.03 0.60 0.28 -0.55 8.37 8.73 1a7xA1 LEU 97 HA -0.02 0.23 1.11 -0.75 4.35 4.92 1a7xA1 LEU 97 HB2 0.10 -0.06 0.00 -0.04 1.64 1.64 1a7xA1 LEU 97 HB3 -0.11 0.04 0.01 -0.04 1.64 1.53 1a7xA1 LEU 97 HG 0.07 0.07 -0.16 -0.04 1.64 1.58 1a7xA1 LEU 97 HD13 0.30 -0.02 -0.08 -0.04 0.93 1.09 1a7xA1 LEU 97 HD23 -0.13 0.02 -0.21 -0.04 0.89 0.53 1a7xA1 VAL 98 H -0.14 0.78 0.32 -0.55 8.24 8.65 1a7xA1 VAL 98 HA -0.03 0.34 1.13 -0.75 4.13 4.81 1a7xA1 VAL 98 HB -0.07 -0.01 0.02 -0.04 2.12 2.02 1a7xA1 VAL 98 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.75 1a7xA1 VAL 98 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.66 1a7xA1 PHE 99 H 0.08 0.68 0.38 -0.55 8.34 8.93 1a7xA1 PHE 99 HA -0.02 0.29 1.21 -0.75 4.62 5.35 1a7xA1 PHE 99 HB2 -0.28 -0.03 0.09 -0.04 3.15 2.89 1a7xA1 PHE 99 HB3 -0.15 0.01 -0.07 -0.04 3.06 2.81 1a7xA1 PHE 99 HD2 -0.13 0.04 -0.23 -0.04 7.28 6.92 1a7xA1 PHE 99 HE2 -0.09 -0.01 -0.15 -0.04 7.38 7.08 1a7xA1 PHE 99 HZ 0.28 0.00 -0.11 -0.04 7.32 7.45 1a7xA1 ASP 100 H 0.19 0.56 0.36 -0.55 8.40 8.96 1a7xA1 ASP 100 HA 0.10 0.23 0.93 -0.75 4.63 5.14 1a7xA1 ASP 100 HB2 0.06 0.02 0.10 -0.04 2.71 2.84 1a7xA1 ASP 100 HB3 0.10 -0.12 0.29 -0.04 2.70 2.93 1a7xA1 VAL 101 H 0.14 0.78 0.32 -0.55 8.24 8.93 1a7xA1 VAL 101 HA 0.33 0.22 1.03 -0.75 4.13 4.95 1a7xA1 VAL 101 HB 0.17 0.02 -0.04 -0.04 2.12 2.23 1a7xA1 VAL 101 HG13 0.46 -0.00 -0.19 -0.04 0.97 1.19 1a7xA1 VAL 101 HG23 0.08 -0.01 -0.26 -0.04 0.95 0.72 1a7xA1 GLU 102 H 0.25 0.59 0.38 -0.55 8.60 9.28 1a7xA1 GLU 102 HA 0.11 0.37 1.10 -0.75 4.29 5.11 1a7xA1 GLU 102 HB2 0.12 -0.02 -0.04 -0.04 2.09 2.11 1a7xA1 GLU 102 HB3 0.16 -0.14 0.20 -0.04 1.99 2.16 1a7xA1 GLU 102 HG2 0.08 0.03 -0.36 -0.04 2.34 2.04 1a7xA1 GLU 102 HG3 0.07 0.10 -0.14 -0.04 2.34 2.33 1a7xA1 LEU 103 H 0.07 0.72 0.18 -0.55 8.37 8.80 1a7xA1 LEU 103 HA 0.06 0.07 0.76 -0.75 4.35 4.49 1a7xA1 LEU 103 HB2 0.07 0.00 -0.01 -0.04 1.64 1.66 1a7xA1 LEU 103 HB3 0.01 0.02 0.18 -0.04 1.64 1.81 1a7xA1 LEU 103 HG -0.03 -0.10 -0.25 -0.04 1.64 1.22 1a7xA1 LEU 103 HD13 -0.05 0.03 -0.04 -0.04 0.93 0.84 1a7xA1 LEU 103 HD23 -0.02 0.01 -0.30 -0.04 0.89 0.54 1a7xA1 LEU 104 H 0.01 0.54 0.48 -0.55 8.37 8.85 1a7xA1 LEU 104 HA 0.02 0.08 0.59 -0.75 4.35 4.28 1a7xA1 LEU 104 HB2 -0.02 0.07 0.07 -0.04 1.64 1.72 1a7xA1 LEU 104 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.59 1a7xA1 LEU 104 HG 0.06 0.03 -0.00 -0.04 1.64 1.68 1a7xA1 LEU 104 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.71 1a7xA1 LEU 104 HD23 0.10 -0.00 -0.07 -0.04 0.89 0.88 1a7xA1 LYS 105 H -0.05 0.40 0.29 -0.55 8.42 8.50 1a7xA1 LYS 105 HA -0.04 0.07 0.53 -0.75 4.32 4.12 1a7xA1 LYS 105 HB2 -0.04 0.02 0.16 -0.04 1.87 1.96 1a7xA1 LYS 105 HB3 -0.03 0.11 -0.40 -0.04 1.79 1.42 1a7xA1 LYS 105 HG2 -0.06 -0.09 -0.18 -0.04 1.46 1.09 1a7xA1 LYS 105 HG3 -0.06 0.09 -0.31 -0.04 1.46 1.15 1a7xA1 LYS 105 HD2 -0.03 0.04 -0.06 -0.04 1.69 1.60 1a7xA1 LYS 105 HD3 -0.03 -0.03 -0.12 -0.04 1.68 1.46 1a7xA1 LYS 105 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.86 1a7xA1 LYS 105 HE3 -0.04 -0.03 -0.11 -0.04 2.99 2.77 1a7xA1 LEU 106 H -0.06 0.26 0.21 -0.55 8.37 8.24 1a7xA1 LEU 106 HA -0.11 0.32 0.98 -0.75 4.35 4.78 1a7xA1 LEU 106 HB2 -0.05 0.01 0.08 -0.04 1.64 1.64 1a7xA1 LEU 106 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.53 1a7xA1 LEU 106 HG -0.07 -0.06 -0.22 -0.04 1.64 1.25 1a7xA1 LEU 106 HD13 -0.04 0.01 -0.24 -0.04 0.93 0.62 1a7xA1 LEU 106 HD23 -0.10 0.02 -0.09 -0.04 0.89 0.68 1a7xA1 GLU 107 H -0.10 0.48 0.21 -0.55 8.60 8.64 1a7xA1 GLU 107 HA -0.05 0.16 0.25 -0.75 4.29 3.90 1a7xA1 GLU 107 HB2 -0.05 0.01 0.07 -0.04 2.09 2.08 1a7xA1 GLU 107 HB3 -0.05 0.12 -0.06 -0.04 1.99 1.96 1a7xA1 GLU 107 HG2 -0.09 0.02 -0.24 -0.04 2.34 1.99 1a7xA1 GLU 107 HG3 -0.08 -0.04 -0.02 -0.04 2.34 2.16