============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 6 0.840 7.113 -0.264 -12.234 -99.200 -91.000 TYR 8 0.840 4.470 7.349 -5.513 -99.200 -91.000 TYR 30 0.840 2.572 0.885 1.312 -99.200 -91.000 HIS 32 0.900 3.849 -6.555 -6.084 -99.200 -91.000 HIS 36 0.900 7.678 -8.482 -7.443 -99.200 -91.000 TYR 37 0.840 10.064 -0.481 -9.760 -99.200 -91.000 TYR 39 0.840 13.734 4.733 -5.765 -99.200 -91.000 TYR 40 0.840 9.391 2.936 -3.889 -99.200 -91.000 TRP 47 1.040 7.107 4.621 -1.235 -99.200 -91.000 TRP6 47 1.020 6.323 2.383 -1.581 -99.200 -91.000 HIS 53 0.900 -4.141 11.702 -2.016 -99.200 -91.000 TYR 60 0.840 -5.295 2.683 -12.612 -99.200 -91.000 PHE 61 1.000 -4.766 0.831 -8.698 -99.200 -91.000 PHE 76 1.000 -5.595 -8.726 1.319 -99.200 -91.000 TRP 77 1.040 -6.622 0.057 -0.876 -99.200 -91.000 TRP6 77 1.020 -7.894 1.629 -2.156 -99.200 -91.000 PHE 92 1.000 1.463 -6.954 -17.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a3sA1 GLU 1 HA -0.01 -0.00 0.18 -0.75 4.29 3.70 2a3sA1 GLU 1 HB2 0.02 -0.02 -0.12 -0.04 2.09 1.93 2a3sA1 GLU 1 HB3 0.01 0.02 0.02 -0.04 1.99 1.99 2a3sA1 GLU 1 HG2 -0.02 0.05 -0.00 -0.04 2.34 2.32 2a3sA1 GLU 1 HG3 -0.01 -0.17 -0.03 -0.04 2.34 2.09 2a3sA1 SER 2 H -0.08 0.13 -0.08 -0.55 8.46 7.88 2a3sA1 SER 2 HA -0.07 0.14 0.58 -0.75 4.49 4.39 2a3sA1 SER 2 HB2 0.12 -0.05 -0.03 -0.04 3.95 3.95 2a3sA1 SER 2 HB3 0.12 0.09 0.01 -0.04 3.93 4.11 2a3sA1 LYS 3 H -0.10 0.10 0.01 -0.55 8.42 7.88 2a3sA1 LYS 3 HA -0.49 0.23 0.95 -0.75 4.32 4.24 2a3sA1 LYS 3 HB2 -0.02 -0.12 0.03 -0.04 1.87 1.72 2a3sA1 LYS 3 HB3 -0.16 0.12 0.25 -0.04 1.79 1.95 2a3sA1 LYS 3 HG2 -0.25 0.06 0.08 -0.04 1.46 1.31 2a3sA1 LYS 3 HG3 -0.27 -0.06 -0.05 -0.04 1.46 1.05 2a3sA1 LYS 3 HD2 0.08 0.22 0.03 -0.04 1.69 1.98 2a3sA1 LYS 3 HD3 0.33 -0.05 -0.03 -0.04 1.68 1.89 2a3sA1 LYS 3 HE2 0.35 -0.06 -0.11 -0.04 2.99 3.13 2a3sA1 LYS 3 HE3 0.05 -0.05 -0.03 -0.04 2.99 2.92 2a3sA1 PRO 4 HA -0.08 0.05 0.40 -0.51 4.44 4.31 2a3sA1 PRO 4 HB2 -0.07 0.02 -0.04 -0.04 2.28 2.14 2a3sA1 PRO 4 HB3 -0.08 0.03 0.04 -0.04 2.02 1.97 2a3sA1 PRO 4 HG2 -0.16 0.02 0.02 -0.04 2.03 1.87 2a3sA1 PRO 4 HG3 -0.14 0.08 -0.04 -0.04 2.03 1.88 2a3sA1 PRO 4 HD2 -0.36 0.14 0.12 -0.04 3.68 3.54 2a3sA1 PRO 4 HD3 -0.27 -0.01 -0.73 -0.04 3.65 2.60 2a3sA1 PRO 5 HA 0.05 0.02 0.53 -0.51 4.44 4.53 2a3sA1 PRO 5 HB2 0.03 0.07 0.06 -0.04 2.28 2.39 2a3sA1 PRO 5 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 2a3sA1 PRO 5 HG2 -0.07 -0.07 0.11 -0.04 2.03 1.96 2a3sA1 PRO 5 HG3 -0.25 0.09 0.08 -0.04 2.03 1.90 2a3sA1 PRO 5 HD2 -0.18 -0.04 -0.17 -0.04 3.68 3.25 2a3sA1 PRO 5 HD3 -0.19 0.15 0.13 -0.04 3.65 3.70 2a3sA1 TYR 6 H 0.18 0.08 0.01 -0.55 8.29 8.01 2a3sA1 TYR 6 HA -0.05 0.14 0.57 -0.75 4.56 4.46 2a3sA1 TYR 6 HB2 -0.09 -0.03 0.09 -0.04 3.06 2.99 2a3sA1 TYR 6 HB3 -0.17 -0.10 0.03 -0.04 2.98 2.70 2a3sA1 TYR 6 HD2 -0.41 -0.08 -0.29 -0.04 7.15 6.32 2a3sA1 TYR 6 HE2 -0.14 0.05 -0.10 -0.04 6.85 6.62 2a3sA1 SER 7 H -0.02 0.05 0.21 -0.55 8.46 8.15 2a3sA1 SER 7 HA -0.29 0.36 0.86 -0.75 4.49 4.66 2a3sA1 SER 7 HB2 -0.03 0.11 0.08 -0.04 3.95 4.07 2a3sA1 SER 7 HB3 -0.01 -0.13 -0.04 -0.04 3.93 3.70 2a3sA1 TYR 8 H -0.32 0.28 0.08 -0.55 8.29 7.78 2a3sA1 TYR 8 HA 0.13 0.08 0.49 -0.75 4.56 4.50 2a3sA1 TYR 8 HB2 0.10 0.07 0.16 -0.04 3.06 3.35 2a3sA1 TYR 8 HB3 0.12 -0.01 0.08 -0.04 2.98 3.13 2a3sA1 TYR 8 HD2 0.19 0.04 -0.04 -0.04 7.15 7.30 2a3sA1 TYR 8 HE2 0.16 0.04 -0.04 -0.04 6.85 6.98 2a3sA1 ALA 9 H 0.14 0.38 -0.22 -0.55 8.40 8.14 2a3sA1 ALA 9 HA 0.35 0.13 0.39 -0.75 4.34 4.46 2a3sA1 ALA 9 HB3 0.07 0.06 -0.10 -0.04 1.41 1.40 2a3sA1 GLN 10 H 0.09 0.10 0.09 -0.55 8.47 8.21 2a3sA1 GLN 10 HA 0.08 0.17 0.67 -0.75 4.36 4.53 2a3sA1 GLN 10 HB2 -0.05 0.07 0.03 -0.04 2.15 2.16 2a3sA1 GLN 10 HB3 -0.07 -0.14 0.16 -0.04 2.02 1.93 2a3sA1 GLN 10 HG2 -0.24 -0.17 -0.11 -0.04 2.40 1.84 2a3sA1 GLN 10 HG3 -0.17 0.13 -0.58 -0.04 2.39 1.73 2a3sA1 GLN 10 HE21 -1.84 -0.00 -0.11 -0.04 6.97 4.98 2a3sA1 GLN 10 HE22 -0.69 -0.18 -0.61 -0.04 7.69 6.17 2a3sA1 LEU 11 H 0.01 0.28 0.25 -0.55 8.37 8.36 2a3sA1 LEU 11 HA -0.28 0.16 0.40 -0.75 4.35 3.87 2a3sA1 LEU 11 HB2 0.05 -0.02 -0.04 -0.04 1.64 1.58 2a3sA1 LEU 11 HB3 0.12 -0.07 0.12 -0.04 1.64 1.77 2a3sA1 LEU 11 HG 0.01 0.01 -0.17 -0.04 1.64 1.46 2a3sA1 LEU 11 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2a3sA1 LEU 11 HD23 0.20 -0.01 -0.14 -0.04 0.89 0.90 2a3sA1 ILE 12 H 0.08 -0.02 -0.47 -0.55 8.25 7.29 2a3sA1 ILE 12 HA -0.17 0.07 0.31 -0.75 4.18 3.64 2a3sA1 ILE 12 HB -0.34 0.18 -0.09 -0.04 1.89 1.59 2a3sA1 ILE 12 HG12 0.10 -0.18 -0.22 -0.04 1.49 1.15 2a3sA1 ILE 12 HG13 -0.21 0.11 -0.17 -0.04 1.21 0.90 2a3sA1 ILE 12 HG23 -0.81 -0.00 -0.12 -0.04 0.93 -0.04 2a3sA1 ILE 12 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.70 2a3sA1 VAL 13 H 0.28 0.19 -0.41 -0.55 8.24 7.75 2a3sA1 VAL 13 HA 0.19 -0.01 0.35 -0.75 4.13 3.91 2a3sA1 VAL 13 HB -0.08 0.19 0.18 -0.04 2.12 2.37 2a3sA1 VAL 13 HG13 -0.10 -0.01 -0.13 -0.04 0.97 0.69 2a3sA1 VAL 13 HG23 0.34 0.05 0.14 -0.04 0.95 1.44 2a3sA1 GLN 14 H -0.24 0.48 -0.11 -0.55 8.47 8.05 2a3sA1 GLN 14 HA -0.27 0.02 0.30 -0.75 4.36 3.65 2a3sA1 GLN 14 HB2 -0.40 0.10 0.11 -0.04 2.15 1.93 2a3sA1 GLN 14 HB3 -0.32 0.03 0.06 -0.04 2.02 1.74 2a3sA1 GLN 14 HG2 -0.04 -0.01 -0.21 -0.04 2.40 2.10 2a3sA1 GLN 14 HG3 -0.15 -0.00 0.04 -0.04 2.39 2.24 2a3sA1 GLN 14 HE21 0.38 0.01 -0.06 -0.04 6.97 7.26 2a3sA1 GLN 14 HE22 0.15 -0.02 -0.08 -0.04 7.69 7.70 2a3sA1 ALA 15 H -0.32 0.15 -0.82 -0.55 8.40 6.87 2a3sA1 ALA 15 HA -2.38 0.03 0.34 -0.75 4.34 1.58 2a3sA1 ALA 15 HB3 -0.29 0.01 0.13 -0.04 1.41 1.22 2a3sA1 ILE 16 H -0.24 1.06 0.11 -0.55 8.25 8.64 2a3sA1 ILE 16 HA -0.06 0.05 0.33 -0.75 4.18 3.75 2a3sA1 ILE 16 HB 0.00 0.05 -0.20 -0.04 1.89 1.71 2a3sA1 ILE 16 HG12 -0.27 -0.09 -0.10 -0.04 1.49 1.00 2a3sA1 ILE 16 HG13 -0.19 0.05 -0.30 -0.04 1.21 0.73 2a3sA1 ILE 16 HG23 0.02 -0.01 -0.45 -0.04 0.93 0.44 2a3sA1 ILE 16 HD13 -0.54 -0.03 -0.24 -0.04 0.88 0.03 2a3sA1 SER 17 H -0.06 0.42 0.17 -0.55 8.46 8.45 2a3sA1 SER 17 HA 0.02 0.03 0.38 -0.75 4.49 4.16 2a3sA1 SER 17 HB2 -0.03 -0.16 0.09 -0.04 3.95 3.81 2a3sA1 SER 17 HB3 -0.15 0.00 -0.12 -0.04 3.93 3.63 2a3sA1 SER 18 H -0.10 0.23 -0.37 -0.55 8.46 7.67 2a3sA1 SER 18 HA 0.02 0.04 0.46 -0.75 4.49 4.25 2a3sA1 SER 18 HB2 -0.09 -0.15 0.15 -0.04 3.95 3.82 2a3sA1 SER 18 HB3 0.17 0.10 0.01 -0.04 3.93 4.16 2a3sA1 ALA 19 H 0.05 0.10 -1.13 -0.55 8.40 6.87 2a3sA1 ALA 19 HA 0.17 -0.01 0.37 -0.75 4.34 4.11 2a3sA1 ALA 19 HB3 0.08 -0.09 0.09 -0.04 1.41 1.44 2a3sA1 GLN 20 H 0.06 0.01 0.09 -0.55 8.47 8.08 2a3sA1 GLN 20 HA 0.05 0.07 0.34 -0.75 4.36 4.07 2a3sA1 GLN 20 HB2 0.06 0.01 0.10 -0.04 2.15 2.27 2a3sA1 GLN 20 HB3 0.04 0.02 0.14 -0.04 2.02 2.19 2a3sA1 GLN 20 HG2 0.02 0.05 0.15 -0.04 2.40 2.58 2a3sA1 GLN 20 HG3 0.06 -0.06 0.14 -0.04 2.39 2.49 2a3sA1 GLN 20 HE21 0.04 0.03 0.05 -0.04 6.97 7.05 2a3sA1 GLN 20 HE22 0.14 -0.00 0.03 -0.04 7.69 7.81 2a3sA1 ASP 21 H 0.08 -0.07 0.01 -0.55 8.40 7.87 2a3sA1 ASP 21 HA 0.06 0.19 0.67 -0.75 4.63 4.79 2a3sA1 ASP 21 HB2 0.08 -0.07 0.13 -0.04 2.71 2.81 2a3sA1 ASP 21 HB3 0.08 -0.06 0.07 -0.04 2.70 2.75 2a3sA1 ARG 22 H 0.10 -0.12 0.07 -0.55 8.46 7.96 2a3sA1 ARG 22 HA 0.06 0.44 0.12 -0.75 4.34 4.21 2a3sA1 ARG 22 HB2 0.08 -0.14 0.15 -0.04 1.90 1.95 2a3sA1 ARG 22 HB3 0.06 0.33 0.06 -0.04 1.80 2.21 2a3sA1 ARG 22 HG2 0.07 -0.13 -0.27 -0.04 1.67 1.29 2a3sA1 ARG 22 HG3 0.07 -0.01 -0.10 -0.04 1.67 1.60 2a3sA1 ARG 22 HD2 0.05 0.17 -0.25 -0.04 3.22 3.16 2a3sA1 ARG 22 HD3 0.05 -0.05 -0.13 -0.04 3.22 3.04 2a3sA1 GLN 23 H 0.12 0.06 0.16 -0.55 8.47 8.26 2a3sA1 GLN 23 HA 0.16 0.20 1.05 -0.75 4.36 5.01 2a3sA1 GLN 23 HB2 0.41 0.02 -0.04 -0.04 2.15 2.50 2a3sA1 GLN 23 HB3 0.15 0.02 -0.12 -0.04 2.02 2.04 2a3sA1 GLN 23 HG2 0.22 -0.25 0.08 -0.04 2.40 2.42 2a3sA1 GLN 23 HG3 0.62 -0.04 -0.05 -0.04 2.39 2.89 2a3sA1 GLN 23 HE21 0.12 -0.08 -0.02 -0.04 6.97 6.95 2a3sA1 GLN 23 HE22 0.02 0.05 -0.06 -0.04 7.69 7.66 2a3sA1 LEU 24 H 0.20 0.42 0.09 -0.55 8.37 8.53 2a3sA1 LEU 24 HA -0.19 0.18 0.80 -0.75 4.35 4.38 2a3sA1 LEU 24 HB2 -0.09 0.00 -0.20 -0.04 1.64 1.32 2a3sA1 LEU 24 HB3 -0.14 -0.08 -0.13 -0.04 1.64 1.25 2a3sA1 LEU 24 HG -0.10 0.01 -0.39 -0.04 1.64 1.12 2a3sA1 LEU 24 HD13 -0.11 -0.03 -0.14 -0.04 0.93 0.62 2a3sA1 LEU 24 HD23 -0.01 0.08 -0.34 -0.04 0.89 0.58 2a3sA1 THR 25 H -0.24 0.16 0.16 -0.55 8.28 7.81 2a3sA1 THR 25 HA 0.22 0.18 0.91 -0.75 4.39 4.94 2a3sA1 THR 25 HB 0.20 0.19 0.11 -0.04 4.32 4.77 2a3sA1 THR 25 HG23 -0.32 0.02 0.01 -0.04 1.22 0.88 2a3sA1 LEU 26 H 0.06 0.25 0.18 -0.55 8.37 8.32 2a3sA1 LEU 26 HA -0.33 0.11 0.39 -0.75 4.35 3.77 2a3sA1 LEU 26 HB2 0.00 -0.03 0.20 -0.04 1.64 1.78 2a3sA1 LEU 26 HB3 0.01 0.07 0.04 -0.04 1.64 1.71 2a3sA1 LEU 26 HG 0.09 -0.00 0.08 -0.04 1.64 1.77 2a3sA1 LEU 26 HD13 0.14 0.02 0.07 -0.04 0.93 1.13 2a3sA1 LEU 26 HD23 0.08 0.02 0.05 -0.04 0.89 1.00 2a3sA1 SER 27 H -0.13 0.14 -0.11 -0.55 8.46 7.82 2a3sA1 SER 27 HA -0.09 0.12 0.50 -0.75 4.49 4.26 2a3sA1 SER 27 HB2 0.01 0.01 0.08 -0.04 3.95 4.00 2a3sA1 SER 27 HB3 -0.04 0.04 0.03 -0.04 3.93 3.92 2a3sA1 GLY 28 H -0.36 0.50 -1.04 -0.55 8.43 6.98 2a3sA1 GLY 28 HA2 -0.11 0.25 0.80 -0.51 4.01 4.44 2a3sA1 GLY 28 HA3 -0.20 -0.16 0.33 -0.51 4.01 3.47 2a3sA1 ILE 29 H -0.36 0.57 0.10 -0.55 8.25 8.02 2a3sA1 ILE 29 HA -0.07 0.11 0.30 -0.75 4.18 3.77 2a3sA1 ILE 29 HB -0.28 0.01 0.02 -0.04 1.89 1.60 2a3sA1 ILE 29 HG12 -0.12 0.04 0.03 -0.04 1.49 1.41 2a3sA1 ILE 29 HG13 -0.19 -0.03 -0.06 -0.04 1.21 0.89 2a3sA1 ILE 29 HG23 -0.72 -0.05 0.02 -0.04 0.93 0.14 2a3sA1 ILE 29 HD13 0.30 -0.01 -0.27 -0.04 0.88 0.85 2a3sA1 TYR 30 H -0.54 0.14 -0.56 -0.55 8.29 6.78 2a3sA1 TYR 30 HA 0.47 0.05 0.44 -0.75 4.56 4.76 2a3sA1 TYR 30 HB2 -0.07 0.01 0.01 -0.04 3.06 2.96 2a3sA1 TYR 30 HB3 -0.16 0.01 -0.03 -0.04 2.98 2.76 2a3sA1 TYR 30 HD2 -0.19 -0.04 -0.14 -0.04 7.15 6.73 2a3sA1 TYR 30 HE2 -0.26 -0.11 -0.10 -0.04 6.85 6.34 2a3sA1 ALA 31 H 0.12 0.19 -0.24 -0.55 8.40 7.92 2a3sA1 ALA 31 HA 0.15 0.04 0.29 -0.75 4.34 4.06 2a3sA1 ALA 31 HB3 0.04 0.02 0.11 -0.04 1.41 1.53 2a3sA1 HIS 32 H 0.22 0.15 -1.02 -0.55 8.41 7.21 2a3sA1 HIS 32 HA 0.13 0.10 0.49 -0.75 4.63 4.60 2a3sA1 HIS 32 HB2 0.03 0.01 -0.01 -0.04 3.26 3.25 2a3sA1 HIS 32 HB3 0.07 -0.01 0.14 -0.04 3.20 3.36 2a3sA1 HIS 32 HD2 0.02 -0.06 0.02 -0.04 6.97 6.90 2a3sA1 HIS 32 HE1 -0.32 -0.03 -0.17 -0.04 7.75 7.17 2a3sA1 ILE 33 H 0.35 0.45 0.08 -0.55 8.25 8.58 2a3sA1 ILE 33 HA 0.35 0.05 0.40 -0.75 4.18 4.22 2a3sA1 ILE 33 HB 0.10 -0.06 0.04 -0.04 1.89 1.93 2a3sA1 ILE 33 HG12 0.22 -0.08 0.10 -0.04 1.49 1.69 2a3sA1 ILE 33 HG13 0.37 0.27 0.32 -0.04 1.21 2.13 2a3sA1 ILE 33 HG23 0.07 -0.01 0.04 -0.04 0.93 0.99 2a3sA1 ILE 33 HD13 -0.52 0.00 -0.02 -0.04 0.88 0.31 2a3sA1 THR 34 H 0.29 0.36 -0.09 -0.55 8.28 8.30 2a3sA1 THR 34 HA 0.26 0.18 0.47 -0.75 4.39 4.54 2a3sA1 THR 34 HB 0.27 -0.08 0.02 -0.04 4.32 4.49 2a3sA1 THR 34 HG23 0.25 -0.06 -0.11 -0.04 1.22 1.26 2a3sA1 LYS 35 H 0.15 0.18 -1.13 -0.55 8.42 7.07 2a3sA1 LYS 35 HA -0.08 0.01 0.52 -0.75 4.32 4.02 2a3sA1 LYS 35 HB2 -0.10 0.29 0.25 -0.04 1.87 2.27 2a3sA1 LYS 35 HB3 -0.48 0.06 0.18 -0.04 1.79 1.52 2a3sA1 LYS 35 HG2 -0.57 -0.05 -0.03 -0.04 1.46 0.77 2a3sA1 LYS 35 HG3 -0.26 -0.03 0.09 -0.04 1.46 1.22 2a3sA1 LYS 35 HD2 -0.09 0.11 0.06 -0.04 1.69 1.74 2a3sA1 LYS 35 HD3 -0.13 -0.06 0.02 -0.04 1.68 1.46 2a3sA1 LYS 35 HE2 -0.07 -0.06 0.01 -0.04 2.99 2.83 2a3sA1 LYS 35 HE3 -0.11 0.00 0.03 -0.04 2.99 2.88 2a3sA1 HIS 36 H 0.21 0.32 0.10 -0.55 8.41 8.50 2a3sA1 HIS 36 HA 0.09 0.14 0.80 -0.75 4.63 4.90 2a3sA1 HIS 36 HB2 0.22 -0.03 0.01 -0.04 3.26 3.42 2a3sA1 HIS 36 HB3 0.14 -0.05 0.09 -0.04 3.20 3.34 2a3sA1 HIS 36 HD2 0.04 -0.03 -0.03 -0.04 6.97 6.90 2a3sA1 HIS 36 HE1 -0.68 -0.03 -0.03 -0.04 7.75 6.96 2a3sA1 TYR 37 H 0.35 0.88 0.17 -0.55 8.29 9.13 2a3sA1 TYR 37 HA 0.03 0.15 0.81 -0.75 4.56 4.80 2a3sA1 TYR 37 HB2 0.19 0.15 0.10 -0.04 3.06 3.47 2a3sA1 TYR 37 HB3 0.13 -0.29 -0.02 -0.04 2.98 2.75 2a3sA1 TYR 37 HD2 0.01 0.02 -0.09 -0.04 7.15 7.05 2a3sA1 TYR 37 HE2 -0.55 -0.00 0.01 -0.04 6.85 6.27 2a3sA1 PRO 38 HA 0.00 0.21 0.32 -0.51 4.44 4.46 2a3sA1 PRO 38 HB2 -0.06 -0.02 0.04 -0.04 2.28 2.20 2a3sA1 PRO 38 HB3 -0.03 0.06 0.04 -0.04 2.02 2.05 2a3sA1 PRO 38 HG2 -0.18 -0.02 0.00 -0.04 2.03 1.79 2a3sA1 PRO 38 HG3 -0.09 0.06 0.06 -0.04 2.03 2.02 2a3sA1 PRO 38 HD2 -0.48 -0.02 0.22 -0.04 3.68 3.35 2a3sA1 PRO 38 HD3 -0.05 0.47 0.30 -0.04 3.65 4.33 2a3sA1 TYR 39 H -0.06 -0.01 -0.60 -0.55 8.29 7.07 2a3sA1 TYR 39 HA -0.20 0.15 0.60 -0.75 4.56 4.35 2a3sA1 TYR 39 HB2 -0.39 0.03 0.03 -0.04 3.06 2.69 2a3sA1 TYR 39 HB3 -0.40 -0.09 0.06 -0.04 2.98 2.51 2a3sA1 TYR 39 HD2 -0.83 -0.03 -0.05 -0.04 7.15 6.20 2a3sA1 TYR 39 HE2 -0.38 -0.07 -0.08 -0.04 6.85 6.28 2a3sA1 TYR 40 H 0.07 0.07 -0.13 -0.55 8.29 7.75 2a3sA1 TYR 40 HA -0.26 0.03 0.52 -0.75 4.56 4.09 2a3sA1 TYR 40 HB2 0.01 0.05 0.07 -0.04 3.06 3.15 2a3sA1 TYR 40 HB3 0.08 -0.01 -0.00 -0.04 2.98 3.01 2a3sA1 TYR 40 HD2 -0.12 0.11 0.02 -0.04 7.15 7.11 2a3sA1 TYR 40 HE2 -0.56 -0.05 -0.04 -0.04 6.85 6.16 2a3sA1 ARG 41 H -0.04 -0.01 0.20 -0.55 8.46 8.06 2a3sA1 ARG 41 HA 0.08 0.14 0.56 -0.75 4.34 4.37 2a3sA1 ARG 41 HB2 0.01 0.22 -0.28 -0.04 1.90 1.81 2a3sA1 ARG 41 HB3 -0.04 -0.02 -0.11 -0.04 1.80 1.59 2a3sA1 ARG 41 HG2 0.02 -0.07 -0.19 -0.04 1.67 1.38 2a3sA1 ARG 41 HG3 0.02 0.05 -0.01 -0.04 1.67 1.69 2a3sA1 ARG 41 HD2 -0.01 0.06 -0.06 -0.04 3.22 3.16 2a3sA1 ARG 41 HD3 -0.02 -0.05 -0.12 -0.04 3.22 2.99 2a3sA1 THR 42 H -0.06 0.21 0.13 -0.55 8.28 8.01 2a3sA1 THR 42 HA 0.02 0.22 0.85 -0.75 4.39 4.73 2a3sA1 THR 42 HB -0.01 -0.02 0.22 -0.04 4.32 4.47 2a3sA1 THR 42 HG23 -0.00 0.03 -0.19 -0.04 1.22 1.02 2a3sA1 ALA 43 H 0.06 0.13 -0.18 -0.55 8.40 7.86 2a3sA1 ALA 43 HA 0.05 0.06 0.56 -0.75 4.34 4.26 2a3sA1 ALA 43 HB3 -0.06 0.06 -0.01 -0.04 1.41 1.35 2a3sA1 ASP 44 H 0.12 0.19 0.05 -0.55 8.40 8.21 2a3sA1 ASP 44 HA 0.72 0.13 0.60 -0.75 4.63 5.33 2a3sA1 ASP 44 HB2 -0.15 -0.07 0.15 -0.04 2.71 2.60 2a3sA1 ASP 44 HB3 0.41 0.13 -0.21 -0.04 2.70 2.99 2a3sA1 LYS 45 H 0.12 0.18 0.01 -0.55 8.42 8.18 2a3sA1 LYS 45 HA -0.03 0.17 0.69 -0.75 4.32 4.39 2a3sA1 LYS 45 HB2 0.05 0.00 0.18 -0.04 1.87 2.06 2a3sA1 LYS 45 HB3 0.02 0.07 0.24 -0.04 1.79 2.08 2a3sA1 LYS 45 HG2 -0.02 0.03 -0.00 -0.04 1.46 1.43 2a3sA1 LYS 45 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2a3sA1 LYS 45 HD2 -0.01 0.03 0.01 -0.04 1.69 1.69 2a3sA1 LYS 45 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 2a3sA1 LYS 45 HE2 0.00 0.02 0.04 -0.04 2.99 3.02 2a3sA1 LYS 45 HE3 -0.01 -0.03 0.05 -0.04 2.99 2.96 2a3sA1 GLY 46 H -0.02 0.20 -0.57 -0.55 8.43 7.49 2a3sA1 GLY 46 HA2 0.01 0.17 0.46 -0.51 4.01 4.14 2a3sA1 GLY 46 HA3 0.14 0.10 0.27 -0.51 4.01 4.02 2a3sA1 TRP 47 H 0.52 0.24 0.02 -0.55 7.97 8.21 2a3sA1 TRP 47 HA -0.68 0.07 0.38 -0.75 4.62 3.64 2a3sA1 TRP 47 HB2 -0.82 -0.01 0.10 -0.04 3.23 2.46 2a3sA1 TRP 47 HB3 -0.24 0.08 0.09 -0.04 3.23 3.12 2a3sA1 TRP 47 HD1 0.09 -0.13 0.00 -0.04 7.22 7.14 2a3sA1 TRP 47 HE1 0.02 0.10 0.15 -0.04 10.20 10.42 2a3sA1 TRP 47 HE3 -0.15 -0.07 -0.08 -0.04 7.59 7.24 2a3sA1 TRP 47 HZ2 -0.28 0.06 -0.05 -0.04 7.44 7.13 2a3sA1 TRP 47 HZ3 0.06 0.05 -0.14 -0.04 7.13 7.05 2a3sA1 TRP 47 HH2 -0.08 0.09 0.09 -0.04 7.19 7.26 2a3sA1 GLN 48 H -0.61 -0.07 -0.72 -0.55 8.47 6.52 2a3sA1 GLN 48 HA -1.59 0.07 0.36 -0.75 4.36 2.44 2a3sA1 GLN 48 HB2 -0.59 0.25 0.20 -0.04 2.15 1.97 2a3sA1 GLN 48 HB3 -0.38 -0.06 0.11 -0.04 2.02 1.64 2a3sA1 GLN 48 HG2 -0.38 0.05 0.01 -0.04 2.40 2.04 2a3sA1 GLN 48 HG3 -0.49 -0.01 -0.08 -0.04 2.39 1.77 2a3sA1 GLN 48 HE21 -1.01 -0.01 -0.02 -0.04 6.97 5.89 2a3sA1 GLN 48 HE22 -0.45 -0.01 -0.04 -0.04 7.69 7.16 2a3sA1 ASN 49 H -0.27 0.20 -0.04 -0.55 8.53 7.87 2a3sA1 ASN 49 HA -0.12 0.07 0.45 -0.75 4.76 4.40 2a3sA1 ASN 49 HB2 -0.07 0.03 0.06 -0.04 2.88 2.86 2a3sA1 ASN 49 HB3 -0.11 0.00 0.08 -0.04 2.79 2.72 2a3sA1 ASN 49 HD21 -0.09 -0.02 0.01 -0.04 7.03 6.88 2a3sA1 ASN 49 HD22 -0.07 0.04 0.00 -0.04 7.74 7.67 2a3sA1 SER 50 H -0.23 0.15 -0.59 -0.55 8.46 7.25 2a3sA1 SER 50 HA -0.01 0.08 0.37 -0.75 4.49 4.18 2a3sA1 SER 50 HB2 -0.47 -0.02 0.22 -0.04 3.95 3.65 2a3sA1 SER 50 HB3 -0.21 0.02 0.03 -0.04 3.93 3.73 2a3sA1 ILE 51 H -0.19 0.65 0.04 -0.55 8.25 8.20 2a3sA1 ILE 51 HA -0.01 -0.00 0.35 -0.75 4.18 3.77 2a3sA1 ILE 51 HB 0.10 0.19 0.18 -0.04 1.89 2.32 2a3sA1 ILE 51 HG12 0.46 0.04 -0.02 -0.04 1.49 1.94 2a3sA1 ILE 51 HG13 0.22 -0.04 -0.05 -0.04 1.21 1.30 2a3sA1 ILE 51 HG23 -0.15 -0.00 -0.16 -0.04 0.93 0.58 2a3sA1 ILE 51 HD13 0.30 -0.01 0.04 -0.04 0.88 1.16 2a3sA1 ARG 52 H -0.03 0.28 -0.25 -0.55 8.46 7.90 2a3sA1 ARG 52 HA -0.12 -0.02 0.34 -0.75 4.34 3.78 2a3sA1 ARG 52 HB2 0.03 -0.06 0.12 -0.04 1.90 1.96 2a3sA1 ARG 52 HB3 0.01 0.16 0.11 -0.04 1.80 2.04 2a3sA1 ARG 52 HG2 0.14 -0.01 0.05 -0.04 1.67 1.81 2a3sA1 ARG 52 HG3 0.09 -0.05 0.02 -0.04 1.67 1.69 2a3sA1 ARG 52 HD2 0.09 0.12 -0.39 -0.04 3.22 2.99 2a3sA1 ARG 52 HD3 0.12 -0.01 -0.12 -0.04 3.22 3.17 2a3sA1 HIS 53 H 0.05 0.43 -0.29 -0.55 8.41 8.06 2a3sA1 HIS 53 HA 0.00 0.03 0.54 -0.75 4.63 4.45 2a3sA1 HIS 53 HB2 -0.02 -0.02 0.13 -0.04 3.26 3.31 2a3sA1 HIS 53 HB3 -0.03 0.04 0.22 -0.04 3.20 3.39 2a3sA1 HIS 53 HD2 0.02 0.01 0.07 -0.04 6.97 7.03 2a3sA1 HIS 53 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 2a3sA1 ASN 54 H -0.05 0.88 0.10 -0.55 8.53 8.92 2a3sA1 ASN 54 HA -0.15 -0.02 0.55 -0.75 4.76 4.39 2a3sA1 ASN 54 HB2 -0.02 -0.10 0.16 -0.04 2.88 2.88 2a3sA1 ASN 54 HB3 0.02 0.08 0.10 -0.04 2.79 2.96 2a3sA1 ASN 54 HD21 0.19 -0.12 0.02 -0.04 7.03 7.08 2a3sA1 ASN 54 HD22 0.06 -0.04 0.10 -0.04 7.74 7.81 2a3sA1 LEU 55 H -0.37 0.97 0.04 -0.55 8.37 8.47 2a3sA1 LEU 55 HA -0.55 -0.06 0.27 -0.75 4.35 3.26 2a3sA1 LEU 55 HB2 -1.33 0.14 0.01 -0.04 1.64 0.43 2a3sA1 LEU 55 HB3 -4.75 -0.03 0.00 -0.04 1.64 -3.18 2a3sA1 LEU 55 HG -0.72 0.24 -0.07 -0.04 1.64 1.04 2a3sA1 LEU 55 HD13 -1.62 -0.04 -0.11 -0.04 0.93 -0.88 2a3sA1 LEU 55 HD23 -0.92 -0.02 -0.07 -0.04 0.89 -0.17 2a3sA1 SER 56 H -0.17 0.12 -1.04 -0.55 8.46 6.83 2a3sA1 SER 56 HA 0.28 0.10 0.63 -0.75 4.49 4.75 2a3sA1 SER 56 HB2 -0.03 0.13 0.19 -0.04 3.95 4.19 2a3sA1 SER 56 HB3 0.01 -0.04 0.00 -0.04 3.93 3.86 2a3sA1 LEU 57 H -0.22 0.34 0.18 -0.55 8.37 8.12 2a3sA1 LEU 57 HA -0.06 0.03 0.48 -0.75 4.35 4.04 2a3sA1 LEU 57 HB2 -0.08 -0.07 0.04 -0.04 1.64 1.49 2a3sA1 LEU 57 HB3 -0.20 -0.03 0.14 -0.04 1.64 1.51 2a3sA1 LEU 57 HG -0.20 0.10 0.41 -0.04 1.64 1.91 2a3sA1 LEU 57 HD13 -0.05 -0.03 -0.07 -0.04 0.93 0.74 2a3sA1 LEU 57 HD23 -0.48 -0.01 -0.04 -0.04 0.89 0.31 2a3sA1 ASN 58 H -0.12 0.72 -0.01 -0.55 8.53 8.58 2a3sA1 ASN 58 HA -0.27 -0.15 0.35 -0.75 4.76 3.94 2a3sA1 ASN 58 HB2 -0.00 0.13 -0.06 -0.04 2.88 2.92 2a3sA1 ASN 58 HB3 -0.82 -0.18 -0.06 -0.04 2.79 1.70 2a3sA1 ASN 58 HD21 -0.15 -0.06 0.06 -0.04 7.03 6.84 2a3sA1 ASN 58 HD22 0.01 0.15 0.17 -0.04 7.74 8.04 2a3sA1 ARG 59 H -0.36 -0.01 0.21 -0.55 8.46 7.76 2a3sA1 ARG 59 HA -0.06 0.29 0.75 -0.75 4.34 4.56 2a3sA1 ARG 59 HB2 0.03 -0.07 0.06 -0.04 1.90 1.89 2a3sA1 ARG 59 HB3 -0.00 0.01 0.14 -0.04 1.80 1.90 2a3sA1 ARG 59 HG2 -0.07 0.17 0.07 -0.04 1.67 1.79 2a3sA1 ARG 59 HG3 -0.00 -0.07 0.09 -0.04 1.67 1.65 2a3sA1 ARG 59 HD2 0.00 -0.02 0.06 -0.04 3.22 3.21 2a3sA1 ARG 59 HD3 -0.01 0.09 0.04 -0.04 3.22 3.29 2a3sA1 TYR 60 H -1.00 0.01 -0.02 -0.55 8.29 6.72 2a3sA1 TYR 60 HA -0.08 0.21 0.83 -0.75 4.56 4.77 2a3sA1 TYR 60 HB2 -0.21 -0.05 0.23 -0.04 3.06 2.98 2a3sA1 TYR 60 HB3 -0.16 0.03 0.07 -0.04 2.98 2.88 2a3sA1 TYR 60 HD2 -0.60 -0.00 0.06 -0.04 7.15 6.56 2a3sA1 TYR 60 HE2 -0.43 0.11 0.02 -0.04 6.85 6.51 2a3sA1 PHE 61 H -0.03 0.44 -0.55 -0.55 8.34 7.65 2a3sA1 PHE 61 HA 0.12 0.05 0.96 -0.75 4.62 4.99 2a3sA1 PHE 61 HB2 -0.13 0.09 -0.08 -0.04 3.15 2.98 2a3sA1 PHE 61 HB3 0.10 0.04 0.02 -0.04 3.06 3.18 2a3sA1 PHE 61 HD2 -0.12 0.05 0.09 -0.04 7.28 7.26 2a3sA1 PHE 61 HE2 0.02 -0.11 0.03 -0.04 7.38 7.28 2a3sA1 PHE 61 HZ 0.16 -0.16 0.06 -0.04 7.32 7.34 2a3sA1 ILE 62 H 0.44 1.13 0.50 -0.55 8.25 9.76 2a3sA1 ILE 62 HA 0.18 0.18 0.70 -0.75 4.18 4.48 2a3sA1 ILE 62 HB 0.02 -0.02 0.14 -0.04 1.89 1.99 2a3sA1 ILE 62 HG12 0.14 -0.02 -0.41 -0.04 1.49 1.16 2a3sA1 ILE 62 HG13 0.02 0.33 -0.35 -0.04 1.21 1.17 2a3sA1 ILE 62 HG23 0.12 -0.01 -0.39 -0.04 0.93 0.61 2a3sA1 ILE 62 HD13 0.05 -0.04 -0.17 -0.04 0.88 0.68 2a3sA1 LYS 63 H -0.21 0.18 0.14 -0.55 8.42 7.98 2a3sA1 LYS 63 HA -0.50 0.01 0.89 -0.75 4.32 3.97 2a3sA1 LYS 63 HB2 -0.32 0.11 -0.07 -0.04 1.87 1.55 2a3sA1 LYS 63 HB3 -0.47 -0.06 0.02 -0.04 1.79 1.24 2a3sA1 LYS 63 HG2 -1.03 -0.07 -0.15 -0.04 1.46 0.17 2a3sA1 LYS 63 HG3 -0.54 0.06 -0.05 -0.04 1.46 0.89 2a3sA1 LYS 63 HD2 -1.72 -0.03 -0.09 -0.04 1.69 -0.20 2a3sA1 LYS 63 HD3 -1.91 0.02 -0.10 -0.04 1.68 -0.35 2a3sA1 LYS 63 HE2 -0.41 0.06 -0.09 -0.04 2.99 2.51 2a3sA1 LYS 63 HE3 -0.47 -0.05 -0.10 -0.04 2.99 2.33 2a3sA1 VAL 64 H -0.21 0.58 0.30 -0.55 8.24 8.36 2a3sA1 VAL 64 HA -0.07 0.08 0.40 -0.75 4.13 3.79 2a3sA1 VAL 64 HB -0.14 -0.03 0.00 -0.04 2.12 1.91 2a3sA1 VAL 64 HG13 -0.04 -0.16 -0.26 -0.04 0.97 0.47 2a3sA1 VAL 64 HG23 -0.30 0.05 0.02 -0.04 0.95 0.68 2a3sA1 PRO 65 HA -0.10 0.10 0.43 -0.51 4.44 4.36 2a3sA1 PRO 65 HB2 -0.11 0.00 -0.04 -0.04 2.28 2.09 2a3sA1 PRO 65 HB3 -0.12 0.05 0.06 -0.04 2.02 1.97 2a3sA1 PRO 65 HG2 -0.18 0.07 -0.31 -0.04 2.03 1.57 2a3sA1 PRO 65 HG3 -0.18 -0.08 -0.04 -0.04 2.03 1.70 2a3sA1 PRO 65 HD2 -0.23 -0.04 -0.30 -0.04 3.68 3.07 2a3sA1 PRO 65 HD3 -0.22 0.04 0.14 -0.04 3.65 3.57 2a3sA1 ARG 66 H -0.07 0.07 0.09 -0.55 8.46 8.00 2a3sA1 ARG 66 HA -0.05 0.12 0.38 -0.75 4.34 4.04 2a3sA1 ARG 66 HB2 -0.05 -0.11 0.20 -0.04 1.90 1.89 2a3sA1 ARG 66 HB3 -0.04 0.03 0.02 -0.04 1.80 1.76 2a3sA1 ARG 66 HG2 -0.03 0.04 0.04 -0.04 1.67 1.68 2a3sA1 ARG 66 HG3 -0.04 0.00 0.07 -0.04 1.67 1.66 2a3sA1 ARG 66 HD2 -0.03 -0.03 0.04 -0.04 3.22 3.16 2a3sA1 ARG 66 HD3 -0.03 0.01 0.02 -0.04 3.22 3.19 2a3sA1 SER 67 H -0.07 -0.07 -0.01 -0.55 8.46 7.76 2a3sA1 SER 67 HA -0.09 0.19 0.49 -0.75 4.49 4.33 2a3sA1 SER 67 HB2 -0.05 -0.11 -0.13 -0.04 3.95 3.63 2a3sA1 SER 67 HB3 -0.05 -0.02 -0.07 -0.04 3.93 3.75 2a3sA1 GLN 68 H -0.06 -0.05 0.12 -0.55 8.47 7.93 2a3sA1 GLN 68 HA -0.06 0.10 0.59 -0.75 4.36 4.23 2a3sA1 GLN 68 HB2 -0.05 -0.06 0.11 -0.04 2.15 2.11 2a3sA1 GLN 68 HB3 -0.05 0.12 0.01 -0.04 2.02 2.06 2a3sA1 GLN 68 HG2 -0.04 0.04 0.02 -0.04 2.40 2.39 2a3sA1 GLN 68 HG3 -0.04 -0.07 -0.01 -0.04 2.39 2.23 2a3sA1 GLN 68 HE21 -0.03 0.04 0.01 -0.04 6.97 6.95 2a3sA1 GLN 68 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.63 2a3sA1 GLU 69 H -0.07 0.10 0.16 -0.55 8.60 8.24 2a3sA1 GLU 69 HA -0.13 0.02 0.33 -0.75 4.29 3.76 2a3sA1 GLU 69 HB2 -0.06 -0.00 0.07 -0.04 2.09 2.06 2a3sA1 GLU 69 HB3 -0.08 -0.02 0.02 -0.04 1.99 1.87 2a3sA1 GLU 69 HG2 -0.09 0.00 0.03 -0.04 2.34 2.24 2a3sA1 GLU 69 HG3 -0.11 0.06 0.08 -0.04 2.34 2.33 2a3sA1 GLU 70 H -0.10 0.10 0.00 -0.55 8.60 8.05 2a3sA1 GLU 70 HA -0.05 0.14 0.62 -0.75 4.29 4.24 2a3sA1 GLU 70 HB2 -0.08 -0.05 0.04 -0.04 2.09 1.95 2a3sA1 GLU 70 HB3 -0.06 0.00 0.03 -0.04 1.99 1.92 2a3sA1 GLU 70 HG2 -0.05 0.12 0.11 -0.04 2.34 2.47 2a3sA1 GLU 70 HG3 -0.06 0.04 -0.53 -0.04 2.34 1.75 2a3sA1 PRO 71 HA -0.05 0.06 0.47 -0.51 4.44 4.41 2a3sA1 PRO 71 HB2 -0.00 0.06 -0.02 -0.04 2.28 2.27 2a3sA1 PRO 71 HB3 -0.01 0.01 0.09 -0.04 2.02 2.06 2a3sA1 PRO 71 HG2 -0.02 0.05 0.04 -0.04 2.03 2.06 2a3sA1 PRO 71 HG3 -0.01 0.02 0.03 -0.04 2.03 2.02 2a3sA1 PRO 71 HD2 -0.03 0.15 0.14 -0.04 3.68 3.90 2a3sA1 PRO 71 HD3 -0.04 0.09 -0.07 -0.04 3.65 3.59 2a3sA1 GLY 72 H -0.03 0.15 0.02 -0.55 8.43 8.03 2a3sA1 GLY 72 HA2 -0.01 0.10 0.32 -0.51 4.01 3.90 2a3sA1 GLY 72 HA3 -0.03 0.05 0.36 -0.51 4.01 3.88 2a3sA1 LYS 73 H -0.02 0.19 0.11 -0.55 8.42 8.15 2a3sA1 LYS 73 HA 0.02 0.09 0.44 -0.75 4.32 4.12 2a3sA1 LYS 73 HB2 -0.01 0.02 0.07 -0.04 1.87 1.91 2a3sA1 LYS 73 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 2a3sA1 LYS 73 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 2a3sA1 LYS 73 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.42 2a3sA1 LYS 73 HD2 -0.01 -0.03 0.08 -0.04 1.69 1.68 2a3sA1 LYS 73 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 2a3sA1 LYS 73 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 2a3sA1 LYS 73 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2a3sA1 GLY 74 H -0.06 0.06 -0.39 -0.55 8.43 7.49 2a3sA1 GLY 74 HA2 0.06 0.06 0.47 -0.51 4.01 4.09 2a3sA1 GLY 74 HA3 -0.09 0.05 0.25 -0.51 4.01 3.71 2a3sA1 SER 75 H -0.54 0.18 -0.06 -0.55 8.46 7.49 2a3sA1 SER 75 HA -0.56 0.11 0.53 -0.75 4.49 3.82 2a3sA1 SER 75 HB2 -0.13 -0.19 0.10 -0.04 3.95 3.69 2a3sA1 SER 75 HB3 -0.20 0.05 0.01 -0.04 3.93 3.76 2a3sA1 PHE 76 H -0.67 0.22 0.05 -0.55 8.34 7.39 2a3sA1 PHE 76 HA -0.02 0.11 0.73 -0.75 4.62 4.68 2a3sA1 PHE 76 HB2 0.05 0.17 -0.32 -0.04 3.15 3.01 2a3sA1 PHE 76 HB3 0.03 -0.17 -0.42 -0.04 3.06 2.46 2a3sA1 PHE 76 HD2 0.01 0.13 -0.37 -0.04 7.28 7.00 2a3sA1 PHE 76 HE2 0.00 0.07 -0.07 -0.04 7.38 7.35 2a3sA1 PHE 76 HZ 0.00 0.10 -0.02 -0.04 7.32 7.36 2a3sA1 TRP 77 H 0.44 0.93 0.39 -0.55 7.97 9.18 2a3sA1 TRP 77 HA -0.01 0.11 0.77 -0.75 4.62 4.74 2a3sA1 TRP 77 HB2 -0.08 0.13 0.22 -0.04 3.23 3.46 2a3sA1 TRP 77 HB3 -0.13 0.04 0.11 -0.04 3.23 3.21 2a3sA1 TRP 77 HD1 -0.05 -0.15 0.03 -0.04 7.22 7.01 2a3sA1 TRP 77 HE1 -0.03 -0.05 -0.03 -0.04 10.20 10.05 2a3sA1 TRP 77 HE3 -0.04 0.14 0.04 -0.04 7.59 7.70 2a3sA1 TRP 77 HZ2 -0.01 -0.01 -0.12 -0.04 7.44 7.26 2a3sA1 TRP 77 HZ3 0.04 0.18 -0.24 -0.04 7.13 7.07 2a3sA1 TRP 77 HH2 -0.01 0.11 -0.39 -0.04 7.19 6.86 2a3sA1 ARG 78 H 0.38 0.91 0.46 -0.55 8.46 9.66 2a3sA1 ARG 78 HA 0.14 0.14 0.75 -0.75 4.34 4.62 2a3sA1 ARG 78 HB2 0.11 0.09 -0.05 -0.04 1.90 2.00 2a3sA1 ARG 78 HB3 0.10 -0.05 -0.13 -0.04 1.80 1.68 2a3sA1 ARG 78 HG2 0.00 -0.14 -1.17 -0.04 1.67 0.33 2a3sA1 ARG 78 HG3 0.09 -0.01 -0.66 -0.04 1.67 1.05 2a3sA1 ARG 78 HD2 -0.00 0.35 -0.19 -0.04 3.22 3.34 2a3sA1 ARG 78 HD3 0.06 -0.04 -0.32 -0.04 3.22 2.88 2a3sA1 ILE 79 H 0.16 0.39 0.20 -0.55 8.25 8.45 2a3sA1 ILE 79 HA 0.55 0.09 0.99 -0.75 4.18 5.06 2a3sA1 ILE 79 HB 0.56 0.14 0.20 -0.04 1.89 2.75 2a3sA1 ILE 79 HG12 0.16 0.01 0.05 -0.04 1.49 1.66 2a3sA1 ILE 79 HG13 0.17 0.22 -0.19 -0.04 1.21 1.36 2a3sA1 ILE 79 HG23 0.24 -0.02 -0.07 -0.04 0.93 1.04 2a3sA1 ILE 79 HD13 0.14 -0.03 0.04 -0.04 0.88 0.98 2a3sA1 ASP 80 H 0.23 0.25 -0.12 -0.55 8.40 8.21 2a3sA1 ASP 80 HA 0.10 0.15 0.31 -0.75 4.63 4.43 2a3sA1 ASP 80 HB2 0.11 0.01 0.06 -0.04 2.71 2.85 2a3sA1 ASP 80 HB3 0.07 -0.23 -0.07 -0.04 2.70 2.43 2a3sA1 PRO 81 HA 0.05 0.21 0.55 -0.51 4.44 4.74 2a3sA1 PRO 81 HB2 0.03 0.04 0.04 -0.04 2.28 2.35 2a3sA1 PRO 81 HB3 0.04 0.12 0.11 -0.04 2.02 2.25 2a3sA1 PRO 81 HG2 0.03 -0.03 0.15 -0.04 2.03 2.14 2a3sA1 PRO 81 HG3 0.03 0.13 0.10 -0.04 2.03 2.25 2a3sA1 PRO 81 HD2 0.05 0.07 0.22 -0.04 3.68 3.97 2a3sA1 PRO 81 HD3 0.06 0.28 0.20 -0.04 3.65 4.14 2a3sA1 ALA 82 H 0.03 0.23 0.09 -0.55 8.40 8.20 2a3sA1 ALA 82 HA 0.02 0.13 0.49 -0.75 4.34 4.22 2a3sA1 ALA 82 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2a3sA1 SER 83 H 0.04 0.03 -1.01 -0.55 8.46 6.97 2a3sA1 SER 83 HA -0.01 0.22 0.77 -0.75 4.49 4.71 2a3sA1 SER 83 HB2 0.07 0.10 -0.04 -0.04 3.95 4.04 2a3sA1 SER 83 HB3 0.03 -0.01 0.10 -0.04 3.93 4.01 2a3sA1 GLU 84 H 0.03 0.27 -0.33 -0.55 8.60 8.02 2a3sA1 GLU 84 HA 0.01 -0.00 0.43 -0.75 4.29 3.98 2a3sA1 GLU 84 HB2 0.04 0.23 0.30 -0.04 2.09 2.62 2a3sA1 GLU 84 HB3 0.05 0.01 0.06 -0.04 1.99 2.07 2a3sA1 GLU 84 HG2 0.08 -0.06 0.08 -0.04 2.34 2.39 2a3sA1 GLU 84 HG3 0.06 0.07 0.18 -0.04 2.34 2.61 2a3sA1 ALA 85 H 0.02 0.24 -0.03 -0.55 8.40 8.08 2a3sA1 ALA 85 HA 0.05 0.05 0.25 -0.75 4.34 3.94 2a3sA1 ALA 85 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 2a3sA1 LYS 86 H -0.03 -0.05 -1.29 -0.55 8.42 6.49 2a3sA1 LYS 86 HA -0.05 0.09 0.61 -0.75 4.32 4.22 2a3sA1 LYS 86 HB2 -0.04 -0.00 0.04 -0.04 1.87 1.82 2a3sA1 LYS 86 HB3 -0.11 0.04 0.17 -0.04 1.79 1.84 2a3sA1 LYS 86 HG2 -0.07 0.01 0.06 -0.04 1.46 1.42 2a3sA1 LYS 86 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.37 2a3sA1 LYS 86 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 2a3sA1 LYS 86 HD3 -0.10 -0.02 -0.01 -0.04 1.68 1.51 2a3sA1 LYS 86 HE2 -0.25 0.06 -0.53 -0.04 2.99 2.22 2a3sA1 LYS 86 HE3 -0.12 0.01 -0.05 -0.04 2.99 2.79 2a3sA1 LEU 87 H -0.18 1.17 0.38 -0.55 8.37 9.18 2a3sA1 LEU 87 HA -0.56 -0.00 0.50 -0.75 4.35 3.52 2a3sA1 LEU 87 HB2 -0.47 -0.08 0.06 -0.04 1.64 1.12 2a3sA1 LEU 87 HB3 -1.12 -0.04 0.17 -0.04 1.64 0.61 2a3sA1 LEU 87 HG -0.12 0.30 0.55 -0.04 1.64 2.33 2a3sA1 LEU 87 HD13 0.03 -0.01 0.08 -0.04 0.93 0.99 2a3sA1 LEU 87 HD23 0.03 0.01 -0.25 -0.04 0.89 0.63 2a3sA1 VAL 88 H -0.11 0.43 0.10 -0.55 8.24 8.11 2a3sA1 VAL 88 HA -0.25 -0.05 0.32 -0.75 4.13 3.39 2a3sA1 VAL 88 HB 0.03 0.01 -0.07 -0.04 2.12 2.05 2a3sA1 VAL 88 HG13 -0.04 -0.00 -0.02 -0.04 0.97 0.87 2a3sA1 VAL 88 HG23 0.12 -0.08 -0.38 -0.04 0.95 0.57 2a3sA1 GLU 89 H -0.03 0.29 -1.06 -0.55 8.60 7.25 2a3sA1 GLU 89 HA 0.12 -0.02 0.36 -0.75 4.29 4.00 2a3sA1 GLU 89 HB2 -0.00 0.13 0.21 -0.04 2.09 2.39 2a3sA1 GLU 89 HB3 -0.05 0.21 0.21 -0.04 1.99 2.31 2a3sA1 GLU 89 HG2 -0.02 -0.04 -0.09 -0.04 2.34 2.16 2a3sA1 GLU 89 HG3 0.02 -0.06 0.11 -0.04 2.34 2.37 2a3sA1 GLN 90 H -0.12 0.85 -0.02 -0.55 8.47 8.62 2a3sA1 GLN 90 HA -0.04 0.14 0.69 -0.75 4.36 4.39 2a3sA1 GLN 90 HB2 -0.15 0.03 0.18 -0.04 2.15 2.18 2a3sA1 GLN 90 HB3 -0.14 -0.13 0.01 -0.04 2.02 1.73 2a3sA1 GLN 90 HG2 -0.05 0.05 0.13 -0.04 2.40 2.49 2a3sA1 GLN 90 HG3 -0.05 0.02 0.11 -0.04 2.39 2.43 2a3sA1 GLN 90 HE21 -0.02 -0.03 0.07 -0.04 6.97 6.94 2a3sA1 GLN 90 HE22 -0.03 0.13 0.15 -0.04 7.69 7.90 2a3sA1 ALA 91 H -0.17 0.19 -0.22 -0.55 8.40 7.65 2a3sA1 ALA 91 HA -0.37 0.04 0.54 -0.75 4.34 3.79 2a3sA1 ALA 91 HB3 -0.40 -0.05 0.03 -0.04 1.41 0.95 2a3sA1 PHE 92 H -0.05 0.75 -0.04 -0.55 8.34 8.44 2a3sA1 PHE 92 HA -0.01 0.05 0.55 -0.75 4.62 4.45 2a3sA1 PHE 92 HB2 -0.03 0.09 0.06 -0.04 3.15 3.23 2a3sA1 PHE 92 HB3 -0.01 -0.07 0.01 -0.04 3.06 2.96 2a3sA1 PHE 92 HD2 -0.02 0.03 -0.13 -0.04 7.28 7.12 2a3sA1 PHE 92 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.23 2a3sA1 PHE 92 HZ -0.00 0.02 -0.07 -0.04 7.32 7.22 2a3sA1 ARG 93 H 0.05 0.13 -0.44 -0.55 8.46 7.65 2a3sA1 ARG 93 HA 0.10 0.12 0.84 -0.75 4.34 4.66 2a3sA1 ARG 93 HB2 0.06 0.09 0.06 -0.04 1.90 2.07 2a3sA1 ARG 93 HB3 0.04 0.10 0.04 -0.04 1.80 1.94 2a3sA1 ARG 93 HG2 0.06 -0.09 0.13 -0.04 1.67 1.73 2a3sA1 ARG 93 HG3 0.05 0.00 -0.01 -0.04 1.67 1.68 2a3sA1 ARG 93 HD2 0.02 0.04 0.00 -0.04 3.22 3.25 2a3sA1 ARG 93 HD3 0.03 -0.06 0.01 -0.04 3.22 3.15 2a3sA1 LYS 94 H 0.07 0.01 0.07 -0.55 8.42 8.02 2a3sA1 LYS 94 HA 0.20 0.12 0.44 -0.75 4.32 4.32 2a3sA1 LYS 94 HB2 0.05 -0.03 0.07 -0.04 1.87 1.92 2a3sA1 LYS 94 HB3 0.06 -0.05 0.17 -0.04 1.79 1.93 2a3sA1 LYS 94 HG2 0.05 -0.03 0.04 -0.04 1.46 1.48 2a3sA1 LYS 94 HG3 0.16 0.06 -0.06 -0.04 1.46 1.57 2a3sA1 LYS 94 HD2 0.06 0.03 -0.01 -0.04 1.69 1.73 2a3sA1 LYS 94 HD3 0.06 -0.03 0.04 -0.04 1.68 1.71 2a3sA1 LYS 94 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2a3sA1 LYS 94 HE3 0.02 -0.00 0.00 -0.04 2.99 2.96 2a3sA1 ARG 95 H 0.07 0.10 0.21 -0.55 8.46 8.29 2a3sA1 ARG 95 HA 0.01 0.02 0.57 -0.75 4.34 4.18 2a3sA1 ARG 95 HB2 0.03 0.28 0.36 -0.04 1.90 2.53 2a3sA1 ARG 95 HB3 0.01 -0.09 0.10 -0.04 1.80 1.78 2a3sA1 ARG 95 HG2 -0.00 -0.06 0.00 -0.04 1.67 1.57 2a3sA1 ARG 95 HG3 0.01 -0.07 0.07 -0.04 1.67 1.64 2a3sA1 ARG 95 HD2 -0.03 -0.17 -0.14 -0.04 3.22 2.84 2a3sA1 ARG 95 HD3 -0.01 0.28 -0.00 -0.04 3.22 3.44 2a3sA1 ARG 96 H -0.00 0.24 0.25 -0.55 8.46 8.39 2a3sA1 ARG 96 HA 0.00 0.16 0.90 -0.75 4.34 4.65 2a3sA1 ARG 96 HB2 -0.00 0.11 0.06 -0.04 1.90 2.03 2a3sA1 ARG 96 HB3 -0.00 -0.17 -0.02 -0.04 1.80 1.57 2a3sA1 ARG 96 HG2 0.01 0.07 -0.44 -0.04 1.67 1.28 2a3sA1 ARG 96 HG3 0.01 0.00 -0.07 -0.04 1.67 1.57 2a3sA1 ARG 96 HD2 0.00 -0.16 0.07 -0.04 3.22 3.09 2a3sA1 ARG 96 HD3 0.00 0.13 0.07 -0.04 3.22 3.38 2a3sA1 GLN 97 H -0.00 0.19 0.06 -0.55 8.47 8.17 2a3sA1 GLN 97 HA -0.00 0.19 0.76 -0.75 4.36 4.56 2a3sA1 GLN 97 HB2 -0.00 0.01 0.02 -0.04 2.15 2.14 2a3sA1 GLN 97 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2a3sA1 GLN 97 HG2 -0.00 -0.07 -0.52 -0.04 2.40 1.77 2a3sA1 GLN 97 HG3 0.00 0.01 -0.12 -0.04 2.39 2.24 2a3sA1 GLN 97 HE21 0.00 0.02 -0.04 -0.04 6.97 6.91 2a3sA1 GLN 97 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 2a3sA1 ARG 98 H -0.00 0.11 -0.10 -0.55 8.46 7.91 2a3sA1 ARG 98 HA -0.00 0.11 0.48 -0.75 4.34 4.17 2a3sA1 ARG 98 HB2 -0.00 0.05 0.02 -0.04 1.90 1.92 2a3sA1 ARG 98 HB3 -0.00 -0.00 0.09 -0.04 1.80 1.84 2a3sA1 ARG 98 HG2 -0.00 -0.09 0.01 -0.04 1.67 1.55 2a3sA1 ARG 98 HG3 -0.01 0.08 -0.09 -0.04 1.67 1.62 2a3sA1 ARG 98 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 2a3sA1 ARG 98 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.17 2a3sA1 GLY 99 H -0.01 0.06 -0.29 -0.55 8.43 7.65 2a3sA1 GLY 99 HA2 -0.00 0.10 0.45 -0.51 4.01 4.04 2a3sA1 GLY 99 HA3 -0.01 0.05 0.31 -0.51 4.01 3.86 2a3sA1 VAL 100 H -0.01 0.20 -0.09 -0.55 8.24 7.79 2a3sA1 VAL 100 HA -0.02 0.15 0.50 -0.75 4.13 4.01 2a3sA1 VAL 100 HB -0.02 0.10 -0.16 -0.04 2.12 2.01 2a3sA1 VAL 100 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 2a3sA1 VAL 100 HG23 -0.04 0.00 0.12 -0.04 0.95 0.99 2a3sA1 SER 101 H -0.00 0.10 -0.03 -0.55 8.46 7.98 2a3sA1 SER 101 HA 0.00 0.05 0.19 -0.75 4.49 3.98 2a3sA1 SER 101 HB2 0.00 -0.01 -0.05 -0.04 3.95 3.86 2a3sA1 SER 101 HB3 0.00 0.14 -0.39 -0.04 3.93 3.64