============================================================================= 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 8.237 1.902 -12.709 -99.200 -91.000 TYR 8 0.840 4.400 7.566 -5.630 -99.200 -91.000 TYR 30 0.840 2.292 0.717 1.511 -99.200 -91.000 HIS 32 0.900 3.788 -6.908 -5.977 -99.200 -91.000 HIS 36 0.900 8.074 -7.755 -8.972 -99.200 -91.000 TYR 37 0.840 9.516 -1.395 -9.931 -99.200 -91.000 TYR 39 0.840 15.003 5.012 -4.189 -99.200 -91.000 TYR 40 0.840 9.043 3.592 -4.828 -99.200 -91.000 TRP 47 1.040 7.155 4.043 -0.752 -99.200 -91.000 TRP6 47 1.020 6.482 1.761 -1.028 -99.200 -91.000 HIS 53 0.900 -4.391 11.755 -1.371 -99.200 -91.000 TYR 60 0.840 -5.989 2.925 -12.115 -99.200 -91.000 PHE 61 1.000 -4.671 0.667 -8.345 -99.200 -91.000 PHE 76 1.000 -6.269 -8.316 0.720 -99.200 -91.000 TRP 77 1.040 -6.294 0.007 -0.718 -99.200 -91.000 TRP6 77 1.020 -7.634 1.326 -2.203 -99.200 -91.000 PHE 92 1.000 3.449 -5.253 -17.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a3sA20 GLU 1 HA 0.03 -0.11 0.15 -0.75 4.29 3.62 2a3sA20 GLU 1 HB2 0.03 -0.02 0.05 -0.04 2.09 2.10 2a3sA20 GLU 1 HB3 0.04 0.12 -0.06 -0.04 1.99 2.05 2a3sA20 GLU 1 HG2 0.03 0.05 0.05 -0.04 2.34 2.43 2a3sA20 GLU 1 HG3 0.03 -0.09 0.09 -0.04 2.34 2.33 2a3sA20 SER 2 H 0.06 0.03 0.06 -0.55 8.46 8.05 2a3sA20 SER 2 HA 0.11 0.12 0.59 -0.75 4.49 4.56 2a3sA20 SER 2 HB2 0.12 -0.13 0.08 -0.04 3.95 3.98 2a3sA20 SER 2 HB3 0.09 -0.04 0.03 -0.04 3.93 3.97 2a3sA20 LYS 3 H 0.05 0.04 -0.01 -0.55 8.42 7.94 2a3sA20 LYS 3 HA -0.11 0.21 0.66 -0.75 4.32 4.32 2a3sA20 LYS 3 HB2 -0.47 0.11 -0.25 -0.04 1.87 1.22 2a3sA20 LYS 3 HB3 -1.06 -0.08 0.11 -0.04 1.79 0.72 2a3sA20 LYS 3 HG2 -0.68 -0.06 -0.07 -0.04 1.46 0.62 2a3sA20 LYS 3 HG3 -0.31 0.06 -0.22 -0.04 1.46 0.94 2a3sA20 LYS 3 HD2 -0.18 0.04 -0.00 -0.04 1.69 1.50 2a3sA20 LYS 3 HD3 -0.28 0.03 -0.06 -0.04 1.68 1.33 2a3sA20 LYS 3 HE2 -0.20 -0.01 -0.03 -0.04 2.99 2.71 2a3sA20 LYS 3 HE3 -0.28 -0.03 -0.05 -0.04 2.99 2.59 2a3sA20 PRO 4 HA -0.06 0.04 0.49 -0.51 4.44 4.40 2a3sA20 PRO 4 HB2 -0.13 0.09 -0.06 -0.04 2.28 2.14 2a3sA20 PRO 4 HB3 -0.01 -0.07 0.01 -0.04 2.02 1.92 2a3sA20 PRO 4 HG2 -0.04 0.08 0.07 -0.04 2.03 2.10 2a3sA20 PRO 4 HG3 0.07 -0.01 -0.01 -0.04 2.03 2.04 2a3sA20 PRO 4 HD2 -0.06 0.18 0.07 -0.04 3.68 3.83 2a3sA20 PRO 4 HD3 0.03 0.05 -0.19 -0.04 3.65 3.50 2a3sA20 PRO 5 HA -0.49 0.12 0.50 -0.51 4.44 4.06 2a3sA20 PRO 5 HB2 -1.93 0.02 0.09 -0.04 2.28 0.42 2a3sA20 PRO 5 HB3 -0.69 0.04 0.10 -0.04 2.02 1.43 2a3sA20 PRO 5 HG2 -0.55 -0.09 0.20 -0.04 2.03 1.55 2a3sA20 PRO 5 HG3 -0.64 0.04 0.14 -0.04 2.03 1.54 2a3sA20 PRO 5 HD2 -0.40 0.09 0.26 -0.04 3.68 3.58 2a3sA20 PRO 5 HD3 0.01 0.49 0.50 -0.04 3.65 4.61 2a3sA20 TYR 6 H -0.50 0.06 0.15 -0.55 8.29 7.44 2a3sA20 TYR 6 HA -0.15 0.25 0.83 -0.75 4.56 4.74 2a3sA20 TYR 6 HB2 -0.17 -0.11 0.05 -0.04 3.06 2.79 2a3sA20 TYR 6 HB3 -0.12 0.13 0.16 -0.04 2.98 3.11 2a3sA20 TYR 6 HD2 -0.26 0.04 -0.02 -0.04 7.15 6.87 2a3sA20 TYR 6 HE2 -1.06 -0.00 -0.01 -0.04 6.85 5.73 2a3sA20 SER 7 H 0.04 0.21 0.15 -0.55 8.46 8.32 2a3sA20 SER 7 HA -0.02 0.16 0.32 -0.75 4.49 4.19 2a3sA20 SER 7 HB2 0.04 0.04 0.14 -0.04 3.95 4.13 2a3sA20 SER 7 HB3 0.08 -0.12 0.12 -0.04 3.93 3.97 2a3sA20 TYR 8 H 0.15 0.23 0.13 -0.55 8.29 8.25 2a3sA20 TYR 8 HA 0.10 0.20 0.70 -0.75 4.56 4.81 2a3sA20 TYR 8 HB2 0.08 0.04 0.11 -0.04 3.06 3.25 2a3sA20 TYR 8 HB3 0.09 0.01 0.13 -0.04 2.98 3.16 2a3sA20 TYR 8 HD2 0.16 0.00 0.03 -0.04 7.15 7.30 2a3sA20 TYR 8 HE2 0.41 0.01 -0.01 -0.04 6.85 7.22 2a3sA20 ALA 9 H 0.12 -0.00 -0.77 -0.55 8.40 7.20 2a3sA20 ALA 9 HA 0.16 0.22 0.77 -0.75 4.34 4.74 2a3sA20 ALA 9 HB3 0.38 0.04 -0.06 -0.04 1.41 1.73 2a3sA20 GLN 10 H 0.05 0.14 -0.19 -0.55 8.47 7.93 2a3sA20 GLN 10 HA -0.08 0.15 0.57 -0.75 4.36 4.25 2a3sA20 GLN 10 HB2 0.00 -0.09 0.10 -0.04 2.15 2.12 2a3sA20 GLN 10 HB3 -0.06 0.05 -0.01 -0.04 2.02 1.95 2a3sA20 GLN 10 HG2 -0.14 -0.01 0.03 -0.04 2.40 2.23 2a3sA20 GLN 10 HG3 -0.10 0.26 0.18 -0.04 2.39 2.69 2a3sA20 GLN 10 HE21 -0.51 0.10 0.04 -0.04 6.97 6.55 2a3sA20 GLN 10 HE22 -0.37 -0.09 -0.18 -0.04 7.69 7.00 2a3sA20 LEU 11 H 0.01 0.17 -0.12 -0.55 8.37 7.88 2a3sA20 LEU 11 HA 0.01 0.14 0.37 -0.75 4.35 4.12 2a3sA20 LEU 11 HB2 0.15 0.02 -0.12 -0.04 1.64 1.65 2a3sA20 LEU 11 HB3 0.02 0.07 0.08 -0.04 1.64 1.77 2a3sA20 LEU 11 HG -0.23 0.03 0.05 -0.04 1.64 1.45 2a3sA20 LEU 11 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 2a3sA20 LEU 11 HD23 0.13 0.04 0.00 -0.04 0.89 1.02 2a3sA20 ILE 12 H -0.01 -0.01 -0.71 -0.55 8.25 6.97 2a3sA20 ILE 12 HA -0.16 0.10 0.38 -0.75 4.18 3.75 2a3sA20 ILE 12 HB -0.54 0.09 -0.02 -0.04 1.89 1.38 2a3sA20 ILE 12 HG12 -0.06 -0.13 -0.18 -0.04 1.49 1.08 2a3sA20 ILE 12 HG13 -0.43 0.09 0.00 -0.04 1.21 0.83 2a3sA20 ILE 12 HG23 -1.16 -0.00 -0.10 -0.04 0.93 -0.37 2a3sA20 ILE 12 HD13 -0.03 0.00 -0.13 -0.04 0.88 0.68 2a3sA20 VAL 13 H 0.15 0.45 -0.15 -0.55 8.24 8.15 2a3sA20 VAL 13 HA 0.16 0.02 0.32 -0.75 4.13 3.87 2a3sA20 VAL 13 HB -0.13 0.03 0.16 -0.04 2.12 2.14 2a3sA20 VAL 13 HG13 -0.23 0.01 -0.19 -0.04 0.97 0.52 2a3sA20 VAL 13 HG23 -0.30 0.09 0.04 -0.04 0.95 0.73 2a3sA20 GLN 14 H -0.11 0.54 -0.19 -0.55 8.47 8.16 2a3sA20 GLN 14 HA -0.05 0.04 0.36 -0.75 4.36 3.96 2a3sA20 GLN 14 HB2 -0.05 0.02 0.00 -0.04 2.15 2.07 2a3sA20 GLN 14 HB3 -0.14 -0.03 0.02 -0.04 2.02 1.83 2a3sA20 GLN 14 HG2 -0.09 0.02 0.03 -0.04 2.40 2.32 2a3sA20 GLN 14 HG3 -0.09 -0.00 -0.18 -0.04 2.39 2.08 2a3sA20 GLN 14 HE21 -0.12 0.02 -0.08 -0.04 6.97 6.75 2a3sA20 GLN 14 HE22 -0.30 -0.02 -0.10 -0.04 7.69 7.23 2a3sA20 ALA 15 H -0.15 0.07 -0.86 -0.55 8.40 6.91 2a3sA20 ALA 15 HA -1.27 0.02 0.37 -0.75 4.34 2.70 2a3sA20 ALA 15 HB3 -0.14 -0.09 0.21 -0.04 1.41 1.34 2a3sA20 ILE 16 H -0.10 0.96 0.02 -0.55 8.25 8.57 2a3sA20 ILE 16 HA 0.02 0.05 0.38 -0.75 4.18 3.88 2a3sA20 ILE 16 HB 0.14 0.09 -0.21 -0.04 1.89 1.86 2a3sA20 ILE 16 HG12 -0.05 -0.10 -0.09 -0.04 1.49 1.21 2a3sA20 ILE 16 HG13 0.16 0.13 -0.20 -0.04 1.21 1.26 2a3sA20 ILE 16 HG23 0.17 -0.04 -0.42 -0.04 0.93 0.60 2a3sA20 ILE 16 HD13 0.14 -0.04 -0.21 -0.04 0.88 0.73 2a3sA20 SER 17 H -0.02 0.79 0.05 -0.55 8.46 8.74 2a3sA20 SER 17 HA 0.04 0.03 0.38 -0.75 4.49 4.19 2a3sA20 SER 17 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.89 2a3sA20 SER 17 HB3 0.03 -0.04 -0.02 -0.04 3.93 3.85 2a3sA20 SER 18 H 0.00 0.29 -0.43 -0.55 8.46 7.78 2a3sA20 SER 18 HA 0.13 0.05 0.47 -0.75 4.49 4.38 2a3sA20 SER 18 HB2 0.13 -0.15 0.08 -0.04 3.95 3.97 2a3sA20 SER 18 HB3 0.38 0.24 0.07 -0.04 3.93 4.57 2a3sA20 ALA 19 H 0.12 0.02 -1.03 -0.55 8.40 6.97 2a3sA20 ALA 19 HA 0.27 -0.01 0.29 -0.75 4.34 4.13 2a3sA20 ALA 19 HB3 0.17 -0.07 0.03 -0.04 1.41 1.50 2a3sA20 GLN 20 H 0.12 0.01 0.08 -0.55 8.47 8.13 2a3sA20 GLN 20 HA 0.06 0.10 0.37 -0.75 4.36 4.13 2a3sA20 GLN 20 HB2 0.05 0.02 0.14 -0.04 2.15 2.33 2a3sA20 GLN 20 HB3 0.06 -0.12 0.22 -0.04 2.02 2.15 2a3sA20 GLN 20 HG2 0.02 -0.11 -0.00 -0.04 2.40 2.27 2a3sA20 GLN 20 HG3 0.03 0.09 -0.15 -0.04 2.39 2.32 2a3sA20 GLN 20 HE21 0.01 0.02 -0.02 -0.04 6.97 6.93 2a3sA20 GLN 20 HE22 0.01 -0.02 0.00 -0.04 7.69 7.65 2a3sA20 ASP 21 H 0.04 -0.06 0.02 -0.55 8.40 7.85 2a3sA20 ASP 21 HA 0.03 0.21 0.72 -0.75 4.63 4.83 2a3sA20 ASP 21 HB2 0.00 -0.05 0.13 -0.04 2.71 2.76 2a3sA20 ASP 21 HB3 0.01 -0.09 0.10 -0.04 2.70 2.68 2a3sA20 ARG 22 H 0.05 -0.12 0.11 -0.55 8.46 7.94 2a3sA20 ARG 22 HA 0.08 0.45 0.17 -0.75 4.34 4.28 2a3sA20 ARG 22 HB2 0.06 -0.10 0.14 -0.04 1.90 1.96 2a3sA20 ARG 22 HB3 0.04 0.25 0.12 -0.04 1.80 2.17 2a3sA20 ARG 22 HG2 0.03 -0.17 -0.65 -0.04 1.67 0.84 2a3sA20 ARG 22 HG3 0.04 -0.03 -0.19 -0.04 1.67 1.45 2a3sA20 ARG 22 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.15 2a3sA20 ARG 22 HD3 0.02 0.09 -0.08 -0.04 3.22 3.21 2a3sA20 GLN 23 H 0.11 0.03 0.17 -0.55 8.47 8.24 2a3sA20 GLN 23 HA 0.24 0.11 1.09 -0.75 4.36 5.05 2a3sA20 GLN 23 HB2 0.17 0.18 0.02 -0.04 2.15 2.49 2a3sA20 GLN 23 HB3 0.05 -0.01 -0.08 -0.04 2.02 1.93 2a3sA20 GLN 23 HG2 -0.01 -0.22 0.21 -0.04 2.40 2.34 2a3sA20 GLN 23 HG3 -0.35 0.02 -0.02 -0.04 2.39 2.00 2a3sA20 GLN 23 HE21 -0.94 0.02 -0.05 -0.04 6.97 5.95 2a3sA20 GLN 23 HE22 -0.31 0.02 -0.03 -0.04 7.69 7.32 2a3sA20 LEU 24 H 0.36 0.44 0.15 -0.55 8.37 8.78 2a3sA20 LEU 24 HA 0.31 0.19 0.92 -0.75 4.35 5.02 2a3sA20 LEU 24 HB2 0.07 -0.01 -0.11 -0.04 1.64 1.55 2a3sA20 LEU 24 HB3 -0.00 -0.15 -0.03 -0.04 1.64 1.41 2a3sA20 LEU 24 HG 0.13 0.00 -0.44 -0.04 1.64 1.29 2a3sA20 LEU 24 HD13 -0.05 0.04 -0.59 -0.04 0.93 0.29 2a3sA20 LEU 24 HD23 0.19 0.01 -0.00 -0.04 0.89 1.04 2a3sA20 THR 25 H -0.18 0.12 0.20 -0.55 8.28 7.87 2a3sA20 THR 25 HA -0.40 0.14 0.92 -0.75 4.39 4.30 2a3sA20 THR 25 HB -0.37 0.05 0.17 -0.04 4.32 4.14 2a3sA20 THR 25 HG23 -1.15 0.05 -0.03 -0.04 1.22 0.06 2a3sA20 LEU 26 H -0.04 0.27 0.15 -0.55 8.37 8.20 2a3sA20 LEU 26 HA -0.17 0.10 0.38 -0.75 4.35 3.90 2a3sA20 LEU 26 HB2 0.03 0.00 0.18 -0.04 1.64 1.80 2a3sA20 LEU 26 HB3 0.04 0.06 -0.02 -0.04 1.64 1.67 2a3sA20 LEU 26 HG 0.22 0.00 0.05 -0.04 1.64 1.87 2a3sA20 LEU 26 HD13 0.20 0.02 0.02 -0.04 0.93 1.13 2a3sA20 LEU 26 HD23 0.14 0.01 0.02 -0.04 0.89 1.01 2a3sA20 SER 27 H -0.12 0.12 -0.22 -0.55 8.46 7.68 2a3sA20 SER 27 HA 0.03 0.16 0.60 -0.75 4.49 4.53 2a3sA20 SER 27 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 2a3sA20 SER 27 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 2a3sA20 GLY 28 H -0.27 0.67 -0.76 -0.55 8.43 7.52 2a3sA20 GLY 28 HA2 0.00 0.25 0.83 -0.51 4.01 4.58 2a3sA20 GLY 28 HA3 -0.06 -0.15 0.37 -0.51 4.01 3.67 2a3sA20 ILE 29 H -0.28 0.48 0.08 -0.55 8.25 7.98 2a3sA20 ILE 29 HA -0.01 0.09 0.30 -0.75 4.18 3.80 2a3sA20 ILE 29 HB -0.30 0.02 0.04 -0.04 1.89 1.61 2a3sA20 ILE 29 HG12 -0.11 0.02 0.00 -0.04 1.49 1.37 2a3sA20 ILE 29 HG13 -0.20 -0.02 -0.07 -0.04 1.21 0.88 2a3sA20 ILE 29 HG23 -0.86 -0.04 -0.04 -0.04 0.93 -0.05 2a3sA20 ILE 29 HD13 0.35 0.01 -0.21 -0.04 0.88 0.98 2a3sA20 TYR 30 H -0.38 0.04 -0.73 -0.55 8.29 6.67 2a3sA20 TYR 30 HA 0.66 0.10 0.52 -0.75 4.56 5.09 2a3sA20 TYR 30 HB2 -0.01 0.01 -0.01 -0.04 3.06 3.01 2a3sA20 TYR 30 HB3 -0.11 0.05 -0.03 -0.04 2.98 2.85 2a3sA20 TYR 30 HD2 -0.20 -0.03 -0.14 -0.04 7.15 6.74 2a3sA20 TYR 30 HE2 -0.19 -0.10 -0.07 -0.04 6.85 6.45 2a3sA20 ALA 31 H 0.19 0.15 -0.25 -0.55 8.40 7.94 2a3sA20 ALA 31 HA 0.20 0.08 0.41 -0.75 4.34 4.27 2a3sA20 ALA 31 HB3 0.09 0.01 0.14 -0.04 1.41 1.61 2a3sA20 HIS 32 H 0.26 0.45 -0.50 -0.55 8.41 8.07 2a3sA20 HIS 32 HA 0.06 0.10 0.50 -0.75 4.63 4.53 2a3sA20 HIS 32 HB2 0.07 -0.04 -0.02 -0.04 3.26 3.23 2a3sA20 HIS 32 HB3 0.10 -0.10 0.09 -0.04 3.20 3.25 2a3sA20 HIS 32 HD2 0.08 -0.16 -0.03 -0.04 6.97 6.81 2a3sA20 HIS 32 HE1 0.21 -0.03 -0.11 -0.04 7.75 7.78 2a3sA20 ILE 33 H 0.39 0.33 -0.04 -0.55 8.25 8.38 2a3sA20 ILE 33 HA 0.24 -0.03 0.41 -0.75 4.18 4.05 2a3sA20 ILE 33 HB 0.28 0.09 0.22 -0.04 1.89 2.44 2a3sA20 ILE 33 HG12 0.17 -0.02 0.11 -0.04 1.49 1.72 2a3sA20 ILE 33 HG13 0.17 -0.03 0.13 -0.04 1.21 1.44 2a3sA20 ILE 33 HG23 0.14 0.08 0.02 -0.04 0.93 1.12 2a3sA20 ILE 33 HD13 -0.33 -0.03 0.05 -0.04 0.88 0.54 2a3sA20 THR 34 H 0.26 0.30 -0.45 -0.55 8.28 7.84 2a3sA20 THR 34 HA 0.12 0.21 0.33 -0.75 4.39 4.30 2a3sA20 THR 34 HB 0.12 -0.10 0.08 -0.04 4.32 4.37 2a3sA20 THR 34 HG23 0.34 -0.09 0.13 -0.04 1.22 1.56 2a3sA20 LYS 35 H -0.02 0.50 -0.79 -0.55 8.42 7.55 2a3sA20 LYS 35 HA -0.12 0.04 0.55 -0.75 4.32 4.03 2a3sA20 LYS 35 HB2 -0.33 0.30 0.19 -0.04 1.87 1.99 2a3sA20 LYS 35 HB3 -0.53 -0.08 -0.03 -0.04 1.79 1.11 2a3sA20 LYS 35 HG2 -0.12 -0.02 0.02 -0.04 1.46 1.30 2a3sA20 LYS 35 HG3 -0.13 0.05 0.04 -0.04 1.46 1.38 2a3sA20 LYS 35 HD2 -0.26 0.01 0.00 -0.04 1.69 1.40 2a3sA20 LYS 35 HD3 -0.18 -0.03 0.02 -0.04 1.68 1.45 2a3sA20 LYS 35 HE2 -0.09 -0.02 0.00 -0.04 2.99 2.84 2a3sA20 LYS 35 HE3 -0.08 -0.04 0.00 -0.04 2.99 2.82 2a3sA20 HIS 36 H -0.09 0.30 -0.13 -0.55 8.41 7.95 2a3sA20 HIS 36 HA -0.12 0.15 0.82 -0.75 4.63 4.72 2a3sA20 HIS 36 HB2 -0.47 -0.08 0.20 -0.04 3.26 2.87 2a3sA20 HIS 36 HB3 -0.57 -0.06 0.02 -0.04 3.20 2.55 2a3sA20 HIS 36 HD2 -0.11 -0.01 -0.01 -0.04 6.97 6.80 2a3sA20 HIS 36 HE1 -0.03 0.06 -0.06 -0.04 7.75 7.67 2a3sA20 TYR 37 H -0.22 0.15 0.20 -0.55 8.29 7.86 2a3sA20 TYR 37 HA 0.10 0.12 0.62 -0.75 4.56 4.64 2a3sA20 TYR 37 HB2 -0.02 0.01 0.19 -0.04 3.06 3.19 2a3sA20 TYR 37 HB3 0.06 -0.10 0.10 -0.04 2.98 2.99 2a3sA20 TYR 37 HD2 -0.01 0.03 0.01 -0.04 7.15 7.14 2a3sA20 TYR 37 HE2 -0.07 -0.01 -0.04 -0.04 6.85 6.69 2a3sA20 PRO 38 HA 0.09 0.25 0.33 -0.51 4.44 4.59 2a3sA20 PRO 38 HB2 0.08 -0.03 -0.02 -0.04 2.28 2.27 2a3sA20 PRO 38 HB3 0.07 0.10 0.04 -0.04 2.02 2.19 2a3sA20 PRO 38 HG2 0.13 -0.04 0.03 -0.04 2.03 2.11 2a3sA20 PRO 38 HG3 0.10 0.08 0.07 -0.04 2.03 2.24 2a3sA20 PRO 38 HD2 0.24 -0.05 0.25 -0.04 3.68 4.08 2a3sA20 PRO 38 HD3 0.18 0.52 0.39 -0.04 3.65 4.70 2a3sA20 TYR 39 H 0.28 0.08 -0.28 -0.55 8.29 7.83 2a3sA20 TYR 39 HA 0.02 0.13 0.52 -0.75 4.56 4.48 2a3sA20 TYR 39 HB2 0.04 0.02 0.06 -0.04 3.06 3.14 2a3sA20 TYR 39 HB3 0.14 -0.01 0.02 -0.04 2.98 3.09 2a3sA20 TYR 39 HD2 -0.11 -0.01 -0.13 -0.04 7.15 6.87 2a3sA20 TYR 39 HE2 -0.12 -0.08 -0.00 -0.04 6.85 6.61 2a3sA20 TYR 40 H 0.31 0.17 -0.40 -0.55 8.29 7.82 2a3sA20 TYR 40 HA -0.42 -0.00 0.65 -0.75 4.56 4.04 2a3sA20 TYR 40 HB2 -0.23 0.10 0.09 -0.04 3.06 2.98 2a3sA20 TYR 40 HB3 -1.24 0.00 0.07 -0.04 2.98 1.77 2a3sA20 TYR 40 HD2 -1.16 -0.06 -0.08 -0.04 7.15 5.81 2a3sA20 TYR 40 HE2 0.01 0.15 0.09 -0.04 6.85 7.05 2a3sA20 ARG 41 H -0.07 0.11 -0.02 -0.55 8.46 7.92 2a3sA20 ARG 41 HA 0.28 0.15 0.63 -0.75 4.34 4.64 2a3sA20 ARG 41 HB2 0.07 0.15 -0.40 -0.04 1.90 1.68 2a3sA20 ARG 41 HB3 0.03 -0.11 0.02 -0.04 1.80 1.69 2a3sA20 ARG 41 HG2 0.12 -0.07 -0.02 -0.04 1.67 1.65 2a3sA20 ARG 41 HG3 0.10 0.09 0.02 -0.04 1.67 1.85 2a3sA20 ARG 41 HD2 0.04 0.07 -0.03 -0.04 3.22 3.25 2a3sA20 ARG 41 HD3 0.03 -0.05 -0.08 -0.04 3.22 3.08 2a3sA20 THR 42 H -0.03 0.23 0.06 -0.55 8.28 7.99 2a3sA20 THR 42 HA 0.05 0.14 0.65 -0.75 4.39 4.48 2a3sA20 THR 42 HB 0.03 0.04 -0.19 -0.04 4.32 4.16 2a3sA20 THR 42 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.15 2a3sA20 ALA 43 H -0.09 0.00 0.06 -0.55 8.40 7.83 2a3sA20 ALA 43 HA -0.16 0.18 0.71 -0.75 4.34 4.31 2a3sA20 ALA 43 HB3 -0.49 0.04 0.18 -0.04 1.41 1.09 2a3sA20 ASP 44 H -0.01 0.07 0.15 -0.55 8.40 8.06 2a3sA20 ASP 44 HA 0.00 0.24 0.64 -0.75 4.63 4.75 2a3sA20 ASP 44 HB2 0.06 -0.22 -0.16 -0.04 2.71 2.35 2a3sA20 ASP 44 HB3 0.03 0.03 -0.05 -0.04 2.70 2.67 2a3sA20 LYS 45 H 0.00 0.26 0.02 -0.55 8.42 8.15 2a3sA20 LYS 45 HA -0.07 0.11 0.60 -0.75 4.32 4.20 2a3sA20 LYS 45 HB2 -0.04 0.05 0.17 -0.04 1.87 2.01 2a3sA20 LYS 45 HB3 -0.08 -0.01 0.22 -0.04 1.79 1.88 2a3sA20 LYS 45 HG2 -0.11 0.00 -0.02 -0.04 1.46 1.29 2a3sA20 LYS 45 HG3 -0.05 0.05 -0.05 -0.04 1.46 1.37 2a3sA20 LYS 45 HD2 -0.07 0.05 -0.01 -0.04 1.69 1.62 2a3sA20 LYS 45 HD3 -0.06 0.01 0.03 -0.04 1.68 1.62 2a3sA20 LYS 45 HE2 -0.17 -0.07 -0.00 -0.04 2.99 2.70 2a3sA20 LYS 45 HE3 -0.11 0.03 -0.01 -0.04 2.99 2.86 2a3sA20 GLY 46 H 0.15 0.40 -0.34 -0.55 8.43 8.10 2a3sA20 GLY 46 HA2 -0.00 0.28 0.86 -0.51 4.01 4.63 2a3sA20 GLY 46 HA3 0.10 0.05 0.26 -0.51 4.01 3.91 2a3sA20 TRP 47 H 0.56 0.20 0.12 -0.55 7.97 8.30 2a3sA20 TRP 47 HA -0.36 0.04 0.37 -0.75 4.62 3.92 2a3sA20 TRP 47 HB2 0.48 0.02 0.11 -0.04 3.23 3.79 2a3sA20 TRP 47 HB3 0.52 0.04 0.12 -0.04 3.23 3.87 2a3sA20 TRP 47 HD1 -0.14 -0.16 0.15 -0.04 7.22 7.03 2a3sA20 TRP 47 HE1 -0.15 0.07 -0.03 -0.04 10.20 10.05 2a3sA20 TRP 47 HE3 0.46 -0.07 -0.07 -0.04 7.59 7.86 2a3sA20 TRP 47 HZ2 0.06 0.12 -0.24 -0.04 7.44 7.34 2a3sA20 TRP 47 HZ3 0.47 0.15 -0.07 -0.04 7.13 7.64 2a3sA20 TRP 47 HH2 0.30 0.23 0.10 -0.04 7.19 7.78 2a3sA20 GLN 48 H -0.50 -0.01 -0.84 -0.55 8.47 6.58 2a3sA20 GLN 48 HA -1.42 0.09 0.30 -0.75 4.36 2.57 2a3sA20 GLN 48 HB2 -0.54 -0.04 -0.02 -0.04 2.15 1.51 2a3sA20 GLN 48 HB3 -0.35 -0.01 -0.01 -0.04 2.02 1.61 2a3sA20 GLN 48 HG2 -0.39 0.04 -0.04 -0.04 2.40 1.98 2a3sA20 GLN 48 HG3 -0.50 0.01 -0.11 -0.04 2.39 1.74 2a3sA20 GLN 48 HE21 -1.05 0.01 -0.03 -0.04 6.97 5.86 2a3sA20 GLN 48 HE22 -0.56 -0.00 -0.04 -0.04 7.69 7.04 2a3sA20 ASN 49 H -0.23 0.23 -0.11 -0.55 8.53 7.87 2a3sA20 ASN 49 HA -0.10 0.06 0.43 -0.75 4.76 4.41 2a3sA20 ASN 49 HB2 -0.11 0.05 0.11 -0.04 2.88 2.88 2a3sA20 ASN 49 HB3 -0.08 0.03 -0.06 -0.04 2.79 2.63 2a3sA20 ASN 49 HD21 -0.07 0.02 0.00 -0.04 7.03 6.94 2a3sA20 ASN 49 HD22 -0.06 0.01 0.00 -0.04 7.74 7.65 2a3sA20 SER 50 H -0.16 0.26 -0.45 -0.55 8.46 7.56 2a3sA20 SER 50 HA -0.07 0.06 0.34 -0.75 4.49 4.06 2a3sA20 SER 50 HB2 -0.32 0.11 -0.00 -0.04 3.95 3.69 2a3sA20 SER 50 HB3 -0.44 -0.03 0.16 -0.04 3.93 3.58 2a3sA20 ILE 51 H -0.04 0.63 0.00 -0.55 8.25 8.30 2a3sA20 ILE 51 HA -0.01 0.03 0.39 -0.75 4.18 3.83 2a3sA20 ILE 51 HB 0.27 0.20 0.17 -0.04 1.89 2.49 2a3sA20 ILE 51 HG12 0.67 0.05 -0.02 -0.04 1.49 2.15 2a3sA20 ILE 51 HG13 0.27 -0.06 -0.03 -0.04 1.21 1.35 2a3sA20 ILE 51 HG23 -0.21 -0.03 -0.13 -0.04 0.93 0.52 2a3sA20 ILE 51 HD13 0.44 0.00 0.07 -0.04 0.88 1.36 2a3sA20 ARG 52 H 0.02 0.32 -0.23 -0.55 8.46 8.02 2a3sA20 ARG 52 HA -0.05 -0.03 0.35 -0.75 4.34 3.85 2a3sA20 ARG 52 HB2 0.07 0.00 0.13 -0.04 1.90 2.06 2a3sA20 ARG 52 HB3 0.04 0.13 0.09 -0.04 1.80 2.01 2a3sA20 ARG 52 HG2 0.23 -0.04 0.06 -0.04 1.67 1.88 2a3sA20 ARG 52 HG3 0.11 -0.03 0.01 -0.04 1.67 1.72 2a3sA20 ARG 52 HD2 0.09 0.08 -0.31 -0.04 3.22 3.04 2a3sA20 ARG 52 HD3 0.19 -0.01 -0.11 -0.04 3.22 3.26 2a3sA20 HIS 53 H 0.07 0.53 -0.24 -0.55 8.41 8.24 2a3sA20 HIS 53 HA 0.02 0.02 0.54 -0.75 4.63 4.45 2a3sA20 HIS 53 HB2 -0.03 0.05 0.13 -0.04 3.26 3.38 2a3sA20 HIS 53 HB3 -0.04 0.01 0.11 -0.04 3.20 3.23 2a3sA20 HIS 53 HD2 0.04 0.01 0.13 -0.04 6.97 7.10 2a3sA20 HIS 53 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.71 2a3sA20 ASN 54 H -0.03 0.89 0.05 -0.55 8.53 8.90 2a3sA20 ASN 54 HA -0.07 -0.03 0.48 -0.75 4.76 4.39 2a3sA20 ASN 54 HB2 -0.08 -0.00 0.22 -0.04 2.88 2.98 2a3sA20 ASN 54 HB3 0.03 -0.06 -0.01 -0.04 2.79 2.71 2a3sA20 ASN 54 HD21 0.05 -0.06 -0.05 -0.04 7.03 6.92 2a3sA20 ASN 54 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.67 2a3sA20 LEU 55 H -0.34 0.98 0.09 -0.55 8.37 8.54 2a3sA20 LEU 55 HA -0.52 -0.09 0.33 -0.75 4.35 3.32 2a3sA20 LEU 55 HB2 -1.35 0.12 0.01 -0.04 1.64 0.38 2a3sA20 LEU 55 HB3 -4.21 -0.01 0.00 -0.04 1.64 -2.62 2a3sA20 LEU 55 HG -0.77 0.25 -0.02 -0.04 1.64 1.06 2a3sA20 LEU 55 HD13 -1.69 -0.03 -0.11 -0.04 0.93 -0.95 2a3sA20 LEU 55 HD23 -1.16 -0.03 -0.04 -0.04 0.89 -0.38 2a3sA20 SER 56 H -0.00 0.14 -0.93 -0.55 8.46 7.12 2a3sA20 SER 56 HA 0.40 0.15 0.69 -0.75 4.49 4.97 2a3sA20 SER 56 HB2 0.27 0.07 0.11 -0.04 3.95 4.36 2a3sA20 SER 56 HB3 0.16 -0.01 0.13 -0.04 3.93 4.17 2a3sA20 LEU 57 H -0.03 0.45 0.17 -0.55 8.37 8.41 2a3sA20 LEU 57 HA -0.01 0.01 0.39 -0.75 4.35 3.98 2a3sA20 LEU 57 HB2 -0.08 -0.08 0.10 -0.04 1.64 1.54 2a3sA20 LEU 57 HB3 -0.20 -0.02 0.16 -0.04 1.64 1.54 2a3sA20 LEU 57 HG -0.08 0.17 0.32 -0.04 1.64 2.02 2a3sA20 LEU 57 HD13 -0.00 -0.03 -0.23 -0.04 0.93 0.63 2a3sA20 LEU 57 HD23 -0.24 -0.04 -0.11 -0.04 0.89 0.46 2a3sA20 ASN 58 H 0.05 0.39 -0.54 -0.55 8.53 7.89 2a3sA20 ASN 58 HA -0.17 -0.03 0.56 -0.75 4.76 4.37 2a3sA20 ASN 58 HB2 0.37 0.23 0.06 -0.04 2.88 3.50 2a3sA20 ASN 58 HB3 0.09 -0.29 0.03 -0.04 2.79 2.58 2a3sA20 ASN 58 HD21 0.14 0.44 -0.14 -0.04 7.03 7.43 2a3sA20 ASN 58 HD22 0.22 -0.15 -0.13 -0.04 7.74 7.64 2a3sA20 ARG 59 H -0.55 0.05 0.20 -0.55 8.46 7.61 2a3sA20 ARG 59 HA -0.07 0.30 0.68 -0.75 4.34 4.49 2a3sA20 ARG 59 HB2 -0.10 0.00 0.09 -0.04 1.90 1.85 2a3sA20 ARG 59 HB3 -0.14 0.07 0.09 -0.04 1.80 1.78 2a3sA20 ARG 59 HG2 -0.37 -0.01 0.12 -0.04 1.67 1.37 2a3sA20 ARG 59 HG3 -0.40 -0.04 -0.08 -0.04 1.67 1.11 2a3sA20 ARG 59 HD2 -0.10 -0.02 -0.02 -0.04 3.22 3.04 2a3sA20 ARG 59 HD3 -0.08 0.00 -0.05 -0.04 3.22 3.06 2a3sA20 TYR 60 H -1.16 -0.01 0.00 -0.55 8.29 6.57 2a3sA20 TYR 60 HA -0.11 0.14 0.67 -0.75 4.56 4.51 2a3sA20 TYR 60 HB2 -0.45 -0.03 0.03 -0.04 3.06 2.57 2a3sA20 TYR 60 HB3 -0.20 0.01 0.07 -0.04 2.98 2.82 2a3sA20 TYR 60 HD2 -0.72 0.07 -0.02 -0.04 7.15 6.44 2a3sA20 TYR 60 HE2 0.14 0.05 0.01 -0.04 6.85 7.00 2a3sA20 PHE 61 H 0.18 0.03 -0.32 -0.55 8.34 7.68 2a3sA20 PHE 61 HA 0.30 0.07 0.84 -0.75 4.62 5.07 2a3sA20 PHE 61 HB2 0.13 0.16 0.16 -0.04 3.15 3.56 2a3sA20 PHE 61 HB3 0.09 0.03 0.05 -0.04 3.06 3.19 2a3sA20 PHE 61 HD2 0.23 0.08 -0.16 -0.04 7.28 7.39 2a3sA20 PHE 61 HE2 0.02 0.01 -0.11 -0.04 7.38 7.25 2a3sA20 PHE 61 HZ -0.22 -0.08 -0.05 -0.04 7.32 6.93 2a3sA20 ILE 62 H 0.46 0.95 0.55 -0.55 8.25 9.66 2a3sA20 ILE 62 HA 0.23 0.22 0.84 -0.75 4.18 4.71 2a3sA20 ILE 62 HB 0.06 -0.05 0.05 -0.04 1.89 1.91 2a3sA20 ILE 62 HG12 0.16 -0.00 -0.26 -0.04 1.49 1.34 2a3sA20 ILE 62 HG13 0.17 -0.07 -0.18 -0.04 1.21 1.08 2a3sA20 ILE 62 HG23 0.11 0.02 -0.18 -0.04 0.93 0.84 2a3sA20 ILE 62 HD13 0.04 -0.01 -0.19 -0.04 0.88 0.69 2a3sA20 LYS 63 H -0.10 0.20 0.15 -0.55 8.42 8.12 2a3sA20 LYS 63 HA -0.70 0.17 0.96 -0.75 4.32 4.00 2a3sA20 LYS 63 HB2 -0.62 0.05 -0.04 -0.04 1.87 1.22 2a3sA20 LYS 63 HB3 -0.40 -0.03 -0.02 -0.04 1.79 1.30 2a3sA20 LYS 63 HG2 -0.92 -0.05 -0.07 -0.04 1.46 0.38 2a3sA20 LYS 63 HG3 -3.06 0.05 -0.03 -0.04 1.46 -1.63 2a3sA20 LYS 63 HD2 -0.43 -0.06 -0.08 -0.04 1.69 1.08 2a3sA20 LYS 63 HD3 -0.44 0.08 -0.10 -0.04 1.68 1.19 2a3sA20 LYS 63 HE2 -0.28 -0.03 -0.10 -0.04 2.99 2.54 2a3sA20 LYS 63 HE3 -0.09 -0.02 -0.05 -0.04 2.99 2.78 2a3sA20 VAL 64 H -0.21 0.45 0.19 -0.55 8.24 8.12 2a3sA20 VAL 64 HA -0.08 0.20 0.90 -0.75 4.13 4.40 2a3sA20 VAL 64 HB -0.03 0.01 -0.07 -0.04 2.12 1.99 2a3sA20 VAL 64 HG13 -0.01 -0.00 -0.23 -0.04 0.97 0.68 2a3sA20 VAL 64 HG23 0.02 0.04 0.13 -0.04 0.95 1.10 2a3sA20 PRO 65 HA -0.07 0.06 0.48 -0.51 4.44 4.41 2a3sA20 PRO 65 HB2 -0.04 0.02 0.13 -0.04 2.28 2.35 2a3sA20 PRO 65 HB3 -0.06 0.03 0.07 -0.04 2.02 2.01 2a3sA20 PRO 65 HG2 -0.04 -0.03 0.15 -0.04 2.03 2.07 2a3sA20 PRO 65 HG3 -0.05 0.08 0.09 -0.04 2.03 2.10 2a3sA20 PRO 65 HD2 -0.05 0.12 0.15 -0.04 3.68 3.86 2a3sA20 PRO 65 HD3 -0.09 0.38 0.15 -0.04 3.65 4.05 2a3sA20 ARG 66 H -0.03 0.13 0.06 -0.55 8.46 8.08 2a3sA20 ARG 66 HA -0.01 0.17 0.71 -0.75 4.34 4.46 2a3sA20 ARG 66 HB2 -0.01 -0.01 0.23 -0.04 1.90 2.07 2a3sA20 ARG 66 HB3 -0.01 0.02 0.09 -0.04 1.80 1.85 2a3sA20 ARG 66 HG2 -0.01 0.05 -0.11 -0.04 1.67 1.56 2a3sA20 ARG 66 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 2a3sA20 ARG 66 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.20 2a3sA20 ARG 66 HD3 -0.01 0.02 0.00 -0.04 3.22 3.20 2a3sA20 SER 67 H -0.01 0.38 -0.09 -0.55 8.46 8.20 2a3sA20 SER 67 HA -0.01 0.15 0.72 -0.75 4.49 4.60 2a3sA20 SER 67 HB2 -0.02 -0.00 0.12 -0.04 3.95 4.01 2a3sA20 SER 67 HB3 -0.02 0.01 -0.03 -0.04 3.93 3.85 2a3sA20 GLN 68 H -0.01 0.27 -0.04 -0.55 8.47 8.15 2a3sA20 GLN 68 HA -0.01 0.14 0.64 -0.75 4.36 4.37 2a3sA20 GLN 68 HB2 0.00 -0.09 -0.32 -0.04 2.15 1.70 2a3sA20 GLN 68 HB3 0.00 0.17 -0.23 -0.04 2.02 1.92 2a3sA20 GLN 68 HG2 -0.00 0.02 -0.10 -0.04 2.40 2.28 2a3sA20 GLN 68 HG3 0.00 -0.03 -0.17 -0.04 2.39 2.16 2a3sA20 GLN 68 HE21 -0.00 0.05 -0.05 -0.04 6.97 6.93 2a3sA20 GLN 68 HE22 -0.01 -0.07 -0.01 -0.04 7.69 7.57 2a3sA20 GLU 69 H -0.01 0.19 0.07 -0.55 8.60 8.30 2a3sA20 GLU 69 HA -0.01 0.23 0.82 -0.75 4.29 4.58 2a3sA20 GLU 69 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 2a3sA20 GLU 69 HB3 -0.01 0.02 0.15 -0.04 1.99 2.11 2a3sA20 GLU 69 HG2 -0.01 0.06 -0.05 -0.04 2.34 2.30 2a3sA20 GLU 69 HG3 -0.01 -0.05 -0.21 -0.04 2.34 2.03 2a3sA20 GLU 70 H -0.00 -0.00 -0.30 -0.55 8.60 7.75 2a3sA20 GLU 70 HA -0.00 0.07 0.37 -0.75 4.29 3.98 2a3sA20 GLU 70 HB2 -0.00 -0.09 -0.38 -0.04 2.09 1.58 2a3sA20 GLU 70 HB3 0.00 -0.02 -0.04 -0.04 1.99 1.89 2a3sA20 GLU 70 HG2 -0.00 0.03 0.31 -0.04 2.34 2.64 2a3sA20 GLU 70 HG3 -0.00 -0.01 0.08 -0.04 2.34 2.37 2a3sA20 PRO 71 HA 0.01 0.14 0.49 -0.51 4.44 4.56 2a3sA20 PRO 71 HB2 0.01 0.06 0.17 -0.04 2.28 2.49 2a3sA20 PRO 71 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2a3sA20 PRO 71 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 2a3sA20 PRO 71 HG3 -0.00 0.07 0.07 -0.04 2.03 2.12 2a3sA20 PRO 71 HD2 -0.00 -0.24 0.11 -0.04 3.68 3.51 2a3sA20 PRO 71 HD3 -0.00 0.19 0.06 -0.04 3.65 3.86 2a3sA20 GLY 72 H 0.01 0.42 0.12 -0.55 8.43 8.44 2a3sA20 GLY 72 HA2 0.01 -0.01 0.34 -0.51 4.01 3.85 2a3sA20 GLY 72 HA3 0.01 0.02 0.28 -0.51 4.01 3.81 2a3sA20 LYS 73 H 0.02 0.24 0.24 -0.55 8.42 8.37 2a3sA20 LYS 73 HA 0.03 0.06 0.54 -0.75 4.32 4.19 2a3sA20 LYS 73 HB2 0.07 0.07 -0.18 -0.04 1.87 1.79 2a3sA20 LYS 73 HB3 0.08 -0.08 0.04 -0.04 1.79 1.79 2a3sA20 LYS 73 HG2 0.05 -0.12 0.06 -0.04 1.46 1.42 2a3sA20 LYS 73 HG3 0.03 0.21 0.20 -0.04 1.46 1.86 2a3sA20 LYS 73 HD2 0.05 -0.06 -0.04 -0.04 1.69 1.59 2a3sA20 LYS 73 HD3 0.04 0.16 -0.24 -0.04 1.68 1.61 2a3sA20 LYS 73 HE2 0.12 0.04 -0.07 -0.04 2.99 3.04 2a3sA20 LYS 73 HE3 0.12 -0.07 -0.03 -0.04 2.99 2.98 2a3sA20 GLY 74 H 0.03 0.05 0.11 -0.55 8.43 8.07 2a3sA20 GLY 74 HA2 0.00 0.06 0.40 -0.51 4.01 3.97 2a3sA20 GLY 74 HA3 -0.00 -0.08 0.46 -0.51 4.01 3.87 2a3sA20 SER 75 H -0.03 -0.02 0.19 -0.55 8.46 8.04 2a3sA20 SER 75 HA -0.01 0.44 0.92 -0.75 4.49 5.09 2a3sA20 SER 75 HB2 -0.10 -0.13 0.05 -0.04 3.95 3.73 2a3sA20 SER 75 HB3 -0.16 0.04 0.08 -0.04 3.93 3.85 2a3sA20 PHE 76 H -0.02 0.40 0.24 -0.55 8.34 8.40 2a3sA20 PHE 76 HA 0.00 -0.02 0.82 -0.75 4.62 4.67 2a3sA20 PHE 76 HB2 -0.02 0.05 -0.22 -0.04 3.15 2.92 2a3sA20 PHE 76 HB3 -0.01 0.00 -0.05 -0.04 3.06 2.96 2a3sA20 PHE 76 HD2 0.04 0.18 -0.17 -0.04 7.28 7.30 2a3sA20 PHE 76 HE2 0.05 0.08 -0.42 -0.04 7.38 7.04 2a3sA20 PHE 76 HZ 0.04 -0.01 -0.04 -0.04 7.32 7.27 2a3sA20 TRP 77 H 0.11 0.39 0.43 -0.55 7.97 8.36 2a3sA20 TRP 77 HA 0.10 0.20 0.85 -0.75 4.62 5.03 2a3sA20 TRP 77 HB2 -0.08 -0.00 0.04 -0.04 3.23 3.15 2a3sA20 TRP 77 HB3 0.01 -0.06 -0.04 -0.04 3.23 3.09 2a3sA20 TRP 77 HD1 -0.11 -0.20 -0.11 -0.04 7.22 6.76 2a3sA20 TRP 77 HE1 -0.02 -0.03 -0.04 -0.04 10.20 10.06 2a3sA20 TRP 77 HE3 0.15 -0.07 0.14 -0.04 7.59 7.78 2a3sA20 TRP 77 HZ2 0.04 0.00 -0.16 -0.04 7.44 7.28 2a3sA20 TRP 77 HZ3 0.19 0.16 -0.68 -0.04 7.13 6.76 2a3sA20 TRP 77 HH2 0.09 0.19 -0.41 -0.04 7.19 7.01 2a3sA20 ARG 78 H 0.67 0.59 0.35 -0.55 8.46 9.52 2a3sA20 ARG 78 HA 0.32 0.04 0.78 -0.75 4.34 4.73 2a3sA20 ARG 78 HB2 0.20 0.02 -0.35 -0.04 1.90 1.73 2a3sA20 ARG 78 HB3 0.17 -0.04 -0.12 -0.04 1.80 1.77 2a3sA20 ARG 78 HG2 0.13 0.16 0.05 -0.04 1.67 1.98 2a3sA20 ARG 78 HG3 0.14 0.07 0.03 -0.04 1.67 1.87 2a3sA20 ARG 78 HD2 0.04 -0.02 -0.12 -0.04 3.22 3.08 2a3sA20 ARG 78 HD3 0.02 -0.05 -0.12 -0.04 3.22 3.04 2a3sA20 ILE 79 H 0.23 0.44 0.26 -0.55 8.25 8.63 2a3sA20 ILE 79 HA 0.20 0.24 1.12 -0.75 4.18 4.99 2a3sA20 ILE 79 HB 0.24 -0.10 -0.07 -0.04 1.89 1.91 2a3sA20 ILE 79 HG12 -0.25 0.06 -0.10 -0.04 1.49 1.16 2a3sA20 ILE 79 HG13 -0.27 0.12 0.02 -0.04 1.21 1.03 2a3sA20 ILE 79 HG23 0.05 0.02 -0.00 -0.04 0.93 0.96 2a3sA20 ILE 79 HD13 -1.63 -0.04 -0.13 -0.04 0.88 -0.96 2a3sA20 ASP 80 H 0.02 0.89 0.40 -0.55 8.40 9.17 2a3sA20 ASP 80 HA 0.04 0.10 0.45 -0.75 4.63 4.47 2a3sA20 ASP 80 HB2 0.04 0.19 0.21 -0.04 2.71 3.10 2a3sA20 ASP 80 HB3 0.02 -0.14 0.15 -0.04 2.70 2.68 2a3sA20 PRO 81 HA 0.00 0.19 0.56 -0.51 4.44 4.68 2a3sA20 PRO 81 HB2 0.01 0.04 0.02 -0.04 2.28 2.31 2a3sA20 PRO 81 HB3 0.01 0.12 0.12 -0.04 2.02 2.23 2a3sA20 PRO 81 HG2 0.01 -0.00 0.14 -0.04 2.03 2.14 2a3sA20 PRO 81 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 2a3sA20 PRO 81 HD2 0.02 0.04 0.27 -0.04 3.68 3.97 2a3sA20 PRO 81 HD3 0.03 0.28 0.26 -0.04 3.65 4.18 2a3sA20 ALA 82 H 0.00 0.21 0.07 -0.55 8.40 8.14 2a3sA20 ALA 82 HA -0.00 0.13 0.45 -0.75 4.34 4.17 2a3sA20 ALA 82 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2a3sA20 SER 83 H -0.00 0.03 -0.68 -0.55 8.46 7.25 2a3sA20 SER 83 HA -0.00 0.21 0.73 -0.75 4.49 4.67 2a3sA20 SER 83 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 2a3sA20 SER 83 HB3 0.03 -0.03 0.00 -0.04 3.93 3.89 2a3sA20 GLU 84 H -0.03 0.14 -0.43 -0.55 8.60 7.73 2a3sA20 GLU 84 HA -0.12 -0.04 0.41 -0.75 4.29 3.78 2a3sA20 GLU 84 HB2 -0.02 0.21 0.33 -0.04 2.09 2.56 2a3sA20 GLU 84 HB3 -0.03 0.02 0.04 -0.04 1.99 1.98 2a3sA20 GLU 84 HG2 -0.08 -0.11 0.02 -0.04 2.34 2.13 2a3sA20 GLU 84 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 2a3sA20 ALA 85 H -0.02 0.30 -0.07 -0.55 8.40 8.07 2a3sA20 ALA 85 HA -0.02 0.04 0.25 -0.75 4.34 3.86 2a3sA20 ALA 85 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 2a3sA20 LYS 86 H -0.04 -0.02 -1.30 -0.55 8.42 6.50 2a3sA20 LYS 86 HA -0.03 0.08 0.55 -0.75 4.32 4.17 2a3sA20 LYS 86 HB2 -0.01 -0.00 0.06 -0.04 1.87 1.88 2a3sA20 LYS 86 HB3 -0.02 0.05 0.22 -0.04 1.79 2.00 2a3sA20 LYS 86 HG2 -0.01 -0.02 -0.12 -0.04 1.46 1.28 2a3sA20 LYS 86 HG3 -0.01 0.00 0.02 -0.04 1.46 1.44 2a3sA20 LYS 86 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2a3sA20 LYS 86 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2a3sA20 LYS 86 HE2 0.01 -0.01 0.08 -0.04 2.99 3.03 2a3sA20 LYS 86 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.96 2a3sA20 LEU 87 H -0.09 0.88 0.29 -0.55 8.37 8.90 2a3sA20 LEU 87 HA -0.13 -0.01 0.39 -0.75 4.35 3.85 2a3sA20 LEU 87 HB2 -0.45 -0.05 -0.04 -0.04 1.64 1.07 2a3sA20 LEU 87 HB3 -0.54 -0.06 0.09 -0.04 1.64 1.08 2a3sA20 LEU 87 HG -0.18 0.30 0.43 -0.04 1.64 2.15 2a3sA20 LEU 87 HD13 -0.33 -0.01 0.01 -0.04 0.93 0.56 2a3sA20 LEU 87 HD23 -0.22 -0.05 -0.27 -0.04 0.89 0.31 2a3sA20 VAL 88 H -0.19 0.40 -0.01 -0.55 8.24 7.89 2a3sA20 VAL 88 HA -0.43 -0.09 0.27 -0.75 4.13 3.13 2a3sA20 VAL 88 HB -0.23 -0.01 -0.06 -0.04 2.12 1.78 2a3sA20 VAL 88 HG13 -0.12 -0.02 -0.07 -0.04 0.97 0.72 2a3sA20 VAL 88 HG23 -0.07 -0.06 -0.34 -0.04 0.95 0.44 2a3sA20 GLU 89 H -0.12 0.32 -0.93 -0.55 8.60 7.32 2a3sA20 GLU 89 HA -0.05 -0.03 0.38 -0.75 4.29 3.84 2a3sA20 GLU 89 HB2 -0.04 0.16 0.23 -0.04 2.09 2.40 2a3sA20 GLU 89 HB3 -0.05 0.04 0.15 -0.04 1.99 2.10 2a3sA20 GLU 89 HG2 -0.01 -0.06 -0.00 -0.04 2.34 2.22 2a3sA20 GLU 89 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.34 2a3sA20 GLN 90 H -0.12 0.61 -0.03 -0.55 8.47 8.38 2a3sA20 GLN 90 HA -0.06 0.13 0.57 -0.75 4.36 4.25 2a3sA20 GLN 90 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.12 2a3sA20 GLN 90 HB3 -0.07 -0.06 0.03 -0.04 2.02 1.88 2a3sA20 GLN 90 HG2 -0.02 -0.08 0.11 -0.04 2.40 2.37 2a3sA20 GLN 90 HG3 -0.02 0.08 0.12 -0.04 2.39 2.53 2a3sA20 GLN 90 HE21 -0.01 0.06 0.00 -0.04 6.97 6.98 2a3sA20 GLN 90 HE22 0.00 -0.04 0.00 -0.04 7.69 7.61 2a3sA20 ALA 91 H -0.32 0.44 -0.76 -0.55 8.40 7.21 2a3sA20 ALA 91 HA -0.28 -0.08 0.46 -0.75 4.34 3.69 2a3sA20 ALA 91 HB3 -0.77 0.01 0.08 -0.04 1.41 0.70 2a3sA20 PHE 92 H -1.08 0.30 0.01 -0.55 8.34 7.02 2a3sA20 PHE 92 HA -0.09 -0.02 0.40 -0.75 4.62 4.16 2a3sA20 PHE 92 HB2 -0.04 0.05 0.23 -0.04 3.15 3.35 2a3sA20 PHE 92 HB3 -0.04 -0.03 0.10 -0.04 3.06 3.05 2a3sA20 PHE 92 HD2 -0.08 0.02 -0.01 -0.04 7.28 7.17 2a3sA20 PHE 92 HE2 -0.08 -0.01 -0.04 -0.04 7.38 7.21 2a3sA20 PHE 92 HZ -0.06 0.02 -0.05 -0.04 7.32 7.19 2a3sA20 ARG 93 H 0.02 0.52 0.12 -0.55 8.46 8.57 2a3sA20 ARG 93 HA 0.07 -0.05 0.48 -0.75 4.34 4.09 2a3sA20 ARG 93 HB2 0.03 0.17 -0.27 -0.04 1.90 1.79 2a3sA20 ARG 93 HB3 0.00 0.06 -0.05 -0.04 1.80 1.77 2a3sA20 ARG 93 HG2 0.03 0.22 -0.10 -0.04 1.67 1.77 2a3sA20 ARG 93 HG3 0.03 -0.07 0.05 -0.04 1.67 1.64 2a3sA20 ARG 93 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 2a3sA20 ARG 93 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 2a3sA20 LYS 94 H 0.10 0.04 0.06 -0.55 8.42 8.07 2a3sA20 LYS 94 HA 0.17 0.04 0.39 -0.75 4.32 4.17 2a3sA20 LYS 94 HB2 0.07 -0.03 0.13 -0.04 1.87 2.00 2a3sA20 LYS 94 HB3 -0.01 0.07 0.07 -0.04 1.79 1.88 2a3sA20 LYS 94 HG2 -0.22 0.06 0.08 -0.04 1.46 1.34 2a3sA20 LYS 94 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 2a3sA20 LYS 94 HD2 -0.13 -0.03 0.04 -0.04 1.69 1.53 2a3sA20 LYS 94 HD3 -0.09 0.09 0.10 -0.04 1.68 1.73 2a3sA20 LYS 94 HE2 -0.20 0.10 0.12 -0.04 2.99 2.97 2a3sA20 LYS 94 HE3 -0.43 0.06 0.06 -0.04 2.99 2.64 2a3sA20 ARG 95 H -0.06 0.18 0.21 -0.55 8.46 8.24 2a3sA20 ARG 95 HA -0.01 0.15 0.91 -0.75 4.34 4.64 2a3sA20 ARG 95 HB2 -0.07 0.02 0.14 -0.04 1.90 1.95 2a3sA20 ARG 95 HB3 -0.03 0.07 0.07 -0.04 1.80 1.87 2a3sA20 ARG 95 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.64 2a3sA20 ARG 95 HG3 0.00 0.21 -0.33 -0.04 1.67 1.51 2a3sA20 ARG 95 HD2 -0.01 -0.08 0.02 -0.04 3.22 3.11 2a3sA20 ARG 95 HD3 -0.05 0.03 0.03 -0.04 3.22 3.20 2a3sA20 ARG 96 H -0.02 0.09 0.12 -0.55 8.46 8.10 2a3sA20 ARG 96 HA -0.03 0.14 0.66 -0.75 4.34 4.35 2a3sA20 ARG 96 HB2 -0.01 0.00 0.12 -0.04 1.90 1.97 2a3sA20 ARG 96 HB3 -0.01 -0.03 0.22 -0.04 1.80 1.94 2a3sA20 ARG 96 HG2 -0.01 -0.01 -0.13 -0.04 1.67 1.48 2a3sA20 ARG 96 HG3 -0.01 0.02 0.01 -0.04 1.67 1.65 2a3sA20 ARG 96 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 2a3sA20 ARG 96 HD3 -0.02 -0.03 0.08 -0.04 3.22 3.22 2a3sA20 GLN 97 H -0.02 0.14 0.18 -0.55 8.47 8.22 2a3sA20 GLN 97 HA -0.02 0.22 0.87 -0.75 4.36 4.67 2a3sA20 GLN 97 HB2 -0.03 -0.01 0.02 -0.04 2.15 2.10 2a3sA20 GLN 97 HB3 -0.02 -0.05 0.08 -0.04 2.02 1.99 2a3sA20 GLN 97 HG2 -0.04 0.18 -0.01 -0.04 2.40 2.49 2a3sA20 GLN 97 HG3 -0.04 0.02 -0.09 -0.04 2.39 2.24 2a3sA20 GLN 97 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 2a3sA20 GLN 97 HE22 -0.02 0.02 0.09 -0.04 7.69 7.74 2a3sA20 ARG 98 H -0.02 0.04 0.17 -0.55 8.46 8.10 2a3sA20 ARG 98 HA -0.01 0.19 0.80 -0.75 4.34 4.56 2a3sA20 ARG 98 HB2 -0.01 -0.01 -0.18 -0.04 1.90 1.66 2a3sA20 ARG 98 HB3 -0.01 -0.02 -0.05 -0.04 1.80 1.69 2a3sA20 ARG 98 HG2 -0.01 0.01 0.12 -0.04 1.67 1.76 2a3sA20 ARG 98 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.63 2a3sA20 ARG 98 HD2 -0.01 -0.03 -0.08 -0.04 3.22 3.07 2a3sA20 ARG 98 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2a3sA20 GLY 99 H -0.01 0.03 0.13 -0.55 8.43 8.03 2a3sA20 GLY 99 HA2 -0.01 0.19 0.56 -0.51 4.01 4.24 2a3sA20 GLY 99 HA3 -0.01 0.02 0.33 -0.51 4.01 3.85 2a3sA20 VAL 100 H -0.01 0.19 0.06 -0.55 8.24 7.94 2a3sA20 VAL 100 HA -0.01 0.16 0.77 -0.75 4.13 4.30 2a3sA20 VAL 100 HB -0.01 0.02 0.25 -0.04 2.12 2.34 2a3sA20 VAL 100 HG13 -0.01 0.01 0.01 -0.04 0.97 0.94 2a3sA20 VAL 100 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.91 2a3sA20 SER 101 H -0.01 0.27 -0.09 -0.55 8.46 8.08 2a3sA20 SER 101 HA -0.01 0.12 0.21 -0.75 4.49 4.05 2a3sA20 SER 101 HB2 -0.00 0.19 -0.37 -0.04 3.95 3.72 2a3sA20 SER 101 HB3 -0.01 -0.05 -0.12 -0.04 3.93 3.71