============================================================================= 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 7.652 0.534 -12.038 -99.200 -91.000 TYR 8 0.840 5.002 7.888 -5.874 -99.200 -91.000 TYR 30 0.840 2.873 0.298 0.918 -99.200 -91.000 HIS 32 0.900 4.136 -6.641 -6.756 -99.200 -91.000 HIS 36 0.900 8.722 -8.003 -9.447 -99.200 -91.000 TYR 37 0.840 11.034 -0.207 -9.290 -99.200 -91.000 TYR 39 0.840 15.627 4.429 -3.400 -99.200 -91.000 TYR 40 0.840 10.169 3.669 -3.777 -99.200 -91.000 TRP 47 1.040 6.902 4.418 -1.302 -99.200 -91.000 TRP6 47 1.020 6.402 2.082 -1.447 -99.200 -91.000 HIS 53 0.900 -4.845 11.235 -1.208 -99.200 -91.000 TYR 60 0.840 -5.515 2.842 -12.235 -99.200 -91.000 PHE 61 1.000 -4.764 0.850 -8.687 -99.200 -91.000 PHE 76 1.000 -6.001 -8.358 1.278 -99.200 -91.000 TRP 77 1.040 -5.581 -1.344 -1.958 -99.200 -91.000 TRP6 77 1.020 -5.409 -0.716 -4.258 -99.200 -91.000 PHE 92 1.000 1.770 -6.209 -16.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a3sA9 GLU 1 HA 0.05 -0.03 0.10 -0.75 4.29 3.66 2a3sA9 GLU 1 HB2 0.11 -0.05 0.13 -0.04 2.09 2.24 2a3sA9 GLU 1 HB3 0.06 0.01 0.05 -0.04 1.99 2.07 2a3sA9 GLU 1 HG2 0.05 0.01 -0.05 -0.04 2.34 2.31 2a3sA9 GLU 1 HG3 0.04 -0.02 0.04 -0.04 2.34 2.36 2a3sA9 SER 2 H -0.00 0.22 -0.05 -0.55 8.46 8.08 2a3sA9 SER 2 HA 0.16 0.06 0.75 -0.75 4.49 4.70 2a3sA9 SER 2 HB2 0.05 -0.02 0.06 -0.04 3.95 4.01 2a3sA9 SER 2 HB3 0.09 -0.01 -0.02 -0.04 3.93 3.95 2a3sA9 LYS 3 H 0.27 0.13 -0.05 -0.55 8.42 8.21 2a3sA9 LYS 3 HA -0.14 0.26 0.84 -0.75 4.32 4.52 2a3sA9 LYS 3 HB2 -0.26 -0.08 0.04 -0.04 1.87 1.54 2a3sA9 LYS 3 HB3 -0.39 0.08 -0.05 -0.04 1.79 1.39 2a3sA9 LYS 3 HG2 -0.77 -0.14 -0.19 -0.04 1.46 0.32 2a3sA9 LYS 3 HG3 -2.87 -0.00 -0.07 -0.04 1.46 -1.52 2a3sA9 LYS 3 HD2 -0.41 0.04 -0.07 -0.04 1.69 1.22 2a3sA9 LYS 3 HD3 -0.31 0.04 -0.20 -0.04 1.68 1.16 2a3sA9 LYS 3 HE2 -0.67 -0.01 -0.06 -0.04 2.99 2.21 2a3sA9 LYS 3 HE3 -0.26 0.03 -0.05 -0.04 2.99 2.66 2a3sA9 PRO 4 HA -0.06 0.03 0.40 -0.51 4.44 4.30 2a3sA9 PRO 4 HB2 -0.11 0.02 -0.08 -0.04 2.28 2.07 2a3sA9 PRO 4 HB3 -0.06 -0.01 -0.02 -0.04 2.02 1.89 2a3sA9 PRO 4 HG2 -0.08 0.04 0.10 -0.04 2.03 2.05 2a3sA9 PRO 4 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 2a3sA9 PRO 4 HD2 -0.11 0.08 0.19 -0.04 3.68 3.81 2a3sA9 PRO 4 HD3 -0.04 0.39 0.18 -0.04 3.65 4.14 2a3sA9 PRO 5 HA -0.89 0.14 0.46 -0.51 4.44 3.63 2a3sA9 PRO 5 HB2 -1.01 0.04 0.09 -0.04 2.28 1.35 2a3sA9 PRO 5 HB3 -1.89 0.03 0.07 -0.04 2.02 0.19 2a3sA9 PRO 5 HG2 -0.49 -0.05 0.16 -0.04 2.03 1.60 2a3sA9 PRO 5 HG3 -2.18 0.04 0.09 -0.04 2.03 -0.07 2a3sA9 PRO 5 HD2 -0.19 0.06 0.14 -0.04 3.68 3.66 2a3sA9 PRO 5 HD3 -0.37 0.51 0.43 -0.04 3.65 4.17 2a3sA9 TYR 6 H -0.22 0.16 0.11 -0.55 8.29 7.79 2a3sA9 TYR 6 HA -0.00 0.24 0.81 -0.75 4.56 4.86 2a3sA9 TYR 6 HB2 0.14 -0.12 0.04 -0.04 3.06 3.07 2a3sA9 TYR 6 HB3 0.08 -0.04 -0.02 -0.04 2.98 2.96 2a3sA9 TYR 6 HD2 0.13 0.02 0.06 -0.04 7.15 7.32 2a3sA9 TYR 6 HE2 0.00 0.00 -0.02 -0.04 6.85 6.80 2a3sA9 SER 7 H 0.10 0.23 0.11 -0.55 8.46 8.34 2a3sA9 SER 7 HA -0.22 0.09 0.34 -0.75 4.49 3.95 2a3sA9 SER 7 HB2 0.03 -0.01 0.15 -0.04 3.95 4.09 2a3sA9 SER 7 HB3 0.02 0.03 -0.07 -0.04 3.93 3.88 2a3sA9 TYR 8 H -0.40 0.19 0.16 -0.55 8.29 7.69 2a3sA9 TYR 8 HA 0.26 0.01 0.45 -0.75 4.56 4.53 2a3sA9 TYR 8 HB2 0.13 0.03 0.24 -0.04 3.06 3.42 2a3sA9 TYR 8 HB3 0.21 0.01 0.10 -0.04 2.98 3.26 2a3sA9 TYR 8 HD2 0.22 -0.01 0.06 -0.04 7.15 7.37 2a3sA9 TYR 8 HE2 0.18 -0.01 -0.01 -0.04 6.85 6.97 2a3sA9 ALA 9 H 0.33 0.35 0.46 -0.55 8.40 8.99 2a3sA9 ALA 9 HA 0.39 0.09 0.36 -0.75 4.34 4.43 2a3sA9 ALA 9 HB3 0.19 0.01 -0.18 -0.04 1.41 1.40 2a3sA9 GLN 10 H 0.21 0.44 0.18 -0.55 8.47 8.76 2a3sA9 GLN 10 HA 0.13 0.14 0.64 -0.75 4.36 4.52 2a3sA9 GLN 10 HB2 -0.01 0.05 0.01 -0.04 2.15 2.17 2a3sA9 GLN 10 HB3 0.07 -0.06 0.12 -0.04 2.02 2.11 2a3sA9 GLN 10 HG2 -0.10 -0.20 -0.09 -0.04 2.40 1.97 2a3sA9 GLN 10 HG3 -0.14 0.10 -0.71 -0.04 2.39 1.59 2a3sA9 GLN 10 HE21 -0.66 -0.08 -0.06 -0.04 6.97 6.14 2a3sA9 GLN 10 HE22 -1.62 -0.02 -0.01 -0.04 7.69 6.00 2a3sA9 LEU 11 H 0.30 0.33 0.08 -0.55 8.37 8.54 2a3sA9 LEU 11 HA 0.47 0.13 0.31 -0.75 4.35 4.51 2a3sA9 LEU 11 HB2 0.40 0.13 -0.01 -0.04 1.64 2.12 2a3sA9 LEU 11 HB3 0.47 -0.09 -0.01 -0.04 1.64 1.97 2a3sA9 LEU 11 HG 0.40 0.04 -0.07 -0.04 1.64 1.97 2a3sA9 LEU 11 HD13 0.16 -0.01 0.04 -0.04 0.93 1.09 2a3sA9 LEU 11 HD23 0.56 0.00 -0.09 -0.04 0.89 1.32 2a3sA9 ILE 12 H 0.42 -0.03 -0.64 -0.55 8.25 7.45 2a3sA9 ILE 12 HA 0.27 0.07 0.34 -0.75 4.18 4.10 2a3sA9 ILE 12 HB 0.70 0.12 -0.07 -0.04 1.89 2.59 2a3sA9 ILE 12 HG12 0.53 -0.17 -0.21 -0.04 1.49 1.60 2a3sA9 ILE 12 HG13 0.43 0.11 -0.15 -0.04 1.21 1.57 2a3sA9 ILE 12 HG23 0.20 0.01 -0.11 -0.04 0.93 0.99 2a3sA9 ILE 12 HD13 0.42 -0.01 -0.18 -0.04 0.88 1.07 2a3sA9 VAL 13 H 0.57 0.22 -0.22 -0.55 8.24 8.25 2a3sA9 VAL 13 HA 0.37 0.01 0.37 -0.75 4.13 4.13 2a3sA9 VAL 13 HB 0.09 0.10 0.16 -0.04 2.12 2.43 2a3sA9 VAL 13 HG13 -0.04 -0.04 -0.20 -0.04 0.97 0.64 2a3sA9 VAL 13 HG23 0.41 0.07 0.10 -0.04 0.95 1.50 2a3sA9 GLN 14 H 0.05 0.46 -0.09 -0.55 8.47 8.34 2a3sA9 GLN 14 HA 0.14 -0.02 0.27 -0.75 4.36 3.99 2a3sA9 GLN 14 HB2 -0.04 0.03 0.06 -0.04 2.15 2.16 2a3sA9 GLN 14 HB3 0.01 0.04 -0.04 -0.04 2.02 1.99 2a3sA9 GLN 14 HG2 0.04 0.01 -0.04 -0.04 2.40 2.37 2a3sA9 GLN 14 HG3 0.20 -0.02 -0.06 -0.04 2.39 2.48 2a3sA9 GLN 14 HE21 -0.06 -0.01 -0.05 -0.04 6.97 6.81 2a3sA9 GLN 14 HE22 -0.29 0.00 -0.05 -0.04 7.69 7.31 2a3sA9 ALA 15 H -0.05 0.09 -0.98 -0.55 8.40 6.92 2a3sA9 ALA 15 HA -2.06 0.00 0.38 -0.75 4.34 1.91 2a3sA9 ALA 15 HB3 -0.02 -0.04 0.18 -0.04 1.41 1.50 2a3sA9 ILE 16 H -0.09 0.70 0.12 -0.55 8.25 8.43 2a3sA9 ILE 16 HA -0.08 0.17 0.56 -0.75 4.18 4.08 2a3sA9 ILE 16 HB -0.20 0.04 0.02 -0.04 1.89 1.70 2a3sA9 ILE 16 HG12 -0.18 -0.02 0.03 -0.04 1.49 1.28 2a3sA9 ILE 16 HG13 -0.13 -0.09 -0.06 -0.04 1.21 0.89 2a3sA9 ILE 16 HG23 -0.45 0.01 -0.26 -0.04 0.93 0.18 2a3sA9 ILE 16 HD13 -1.09 -0.04 -0.13 -0.04 0.88 -0.42 2a3sA9 SER 17 H 0.03 0.38 0.24 -0.55 8.46 8.56 2a3sA9 SER 17 HA 0.06 0.01 0.38 -0.75 4.49 4.18 2a3sA9 SER 17 HB2 0.10 0.03 -0.15 -0.04 3.95 3.88 2a3sA9 SER 17 HB3 0.15 -0.02 -0.07 -0.04 3.93 3.94 2a3sA9 SER 18 H 0.11 0.23 -0.37 -0.55 8.46 7.88 2a3sA9 SER 18 HA 0.11 0.00 0.39 -0.75 4.49 4.24 2a3sA9 SER 18 HB2 0.19 -0.20 0.14 -0.04 3.95 4.04 2a3sA9 SER 18 HB3 0.27 0.17 0.04 -0.04 3.93 4.37 2a3sA9 ALA 19 H 0.11 0.42 -1.11 -0.55 8.40 7.26 2a3sA9 ALA 19 HA 0.13 0.06 0.88 -0.75 4.34 4.66 2a3sA9 ALA 19 HB3 0.18 0.01 0.09 -0.04 1.41 1.64 2a3sA9 GLN 20 H 0.04 0.14 0.10 -0.55 8.47 8.21 2a3sA9 GLN 20 HA 0.01 0.05 0.29 -0.75 4.36 3.96 2a3sA9 GLN 20 HB2 0.01 0.01 0.14 -0.04 2.15 2.28 2a3sA9 GLN 20 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 2a3sA9 GLN 20 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.31 2a3sA9 GLN 20 HG3 -0.00 0.02 0.12 -0.04 2.39 2.48 2a3sA9 GLN 20 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 2a3sA9 GLN 20 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 2a3sA9 ASP 21 H 0.02 -0.02 -0.63 -0.55 8.40 7.22 2a3sA9 ASP 21 HA -0.06 0.02 0.73 -0.75 4.63 4.57 2a3sA9 ASP 21 HB2 0.03 -0.05 0.14 -0.04 2.71 2.78 2a3sA9 ASP 21 HB3 -0.04 0.28 0.17 -0.04 2.70 3.07 2a3sA9 ARG 22 H -0.07 0.17 0.17 -0.55 8.46 8.19 2a3sA9 ARG 22 HA -0.06 0.25 0.23 -0.75 4.34 4.00 2a3sA9 ARG 22 HB2 -0.08 -0.06 0.07 -0.04 1.90 1.79 2a3sA9 ARG 22 HB3 -0.06 -0.07 0.09 -0.04 1.80 1.72 2a3sA9 ARG 22 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.63 2a3sA9 ARG 22 HG3 -0.02 0.19 0.05 -0.04 1.67 1.85 2a3sA9 ARG 22 HD2 -0.04 0.01 0.10 -0.04 3.22 3.25 2a3sA9 ARG 22 HD3 -0.03 -0.06 0.04 -0.04 3.22 3.13 2a3sA9 GLN 23 H -0.17 -0.04 -0.70 -0.55 8.47 7.01 2a3sA9 GLN 23 HA -0.43 0.05 1.06 -0.75 4.36 4.28 2a3sA9 GLN 23 HB2 -0.27 0.12 -0.27 -0.04 2.15 1.68 2a3sA9 GLN 23 HB3 -0.26 -0.06 -0.15 -0.04 2.02 1.51 2a3sA9 GLN 23 HG2 -0.35 -0.05 0.04 -0.04 2.40 2.00 2a3sA9 GLN 23 HG3 -1.27 -0.03 -0.20 -0.04 2.39 0.85 2a3sA9 GLN 23 HE21 -0.21 -0.08 0.03 -0.04 6.97 6.67 2a3sA9 GLN 23 HE22 -0.21 0.02 -0.00 -0.04 7.69 7.45 2a3sA9 LEU 24 H -0.72 0.58 0.35 -0.55 8.37 8.03 2a3sA9 LEU 24 HA 0.17 0.15 0.91 -0.75 4.35 4.83 2a3sA9 LEU 24 HB2 -0.43 -0.01 -0.03 -0.04 1.64 1.13 2a3sA9 LEU 24 HB3 -0.11 -0.20 -0.03 -0.04 1.64 1.26 2a3sA9 LEU 24 HG -0.12 0.21 -0.47 -0.04 1.64 1.22 2a3sA9 LEU 24 HD13 -0.02 0.08 -0.48 -0.04 0.93 0.47 2a3sA9 LEU 24 HD23 0.06 -0.01 0.00 -0.04 0.89 0.90 2a3sA9 THR 25 H -0.24 0.13 0.15 -0.55 8.28 7.77 2a3sA9 THR 25 HA -0.27 0.13 0.62 -0.75 4.39 4.12 2a3sA9 THR 25 HB -0.39 0.06 0.18 -0.04 4.32 4.13 2a3sA9 THR 25 HG23 -1.29 0.04 0.04 -0.04 1.22 -0.03 2a3sA9 LEU 26 H -0.05 0.22 0.12 -0.55 8.37 8.12 2a3sA9 LEU 26 HA -0.01 0.10 0.35 -0.75 4.35 4.03 2a3sA9 LEU 26 HB2 -0.04 0.01 0.14 -0.04 1.64 1.72 2a3sA9 LEU 26 HB3 -0.03 0.04 -0.05 -0.04 1.64 1.56 2a3sA9 LEU 26 HG -0.08 0.02 0.06 -0.04 1.64 1.61 2a3sA9 LEU 26 HD13 -0.06 0.02 0.00 -0.04 0.93 0.85 2a3sA9 LEU 26 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 2a3sA9 SER 27 H -0.15 0.08 -0.38 -0.55 8.46 7.46 2a3sA9 SER 27 HA -0.30 0.16 0.69 -0.75 4.49 4.28 2a3sA9 SER 27 HB2 0.01 0.00 0.01 -0.04 3.95 3.93 2a3sA9 SER 27 HB3 -0.05 0.02 0.05 -0.04 3.93 3.91 2a3sA9 GLY 28 H -0.31 0.67 -0.56 -0.55 8.43 7.69 2a3sA9 GLY 28 HA2 -0.04 0.23 0.83 -0.51 4.01 4.52 2a3sA9 GLY 28 HA3 -0.09 -0.04 0.33 -0.51 4.01 3.71 2a3sA9 ILE 29 H -0.19 0.27 0.02 -0.55 8.25 7.80 2a3sA9 ILE 29 HA 0.14 0.16 0.32 -0.75 4.18 4.04 2a3sA9 ILE 29 HB 0.13 0.07 0.04 -0.04 1.89 2.08 2a3sA9 ILE 29 HG12 0.70 -0.01 -0.42 -0.04 1.49 1.72 2a3sA9 ILE 29 HG13 0.31 0.08 -0.02 -0.04 1.21 1.54 2a3sA9 ILE 29 HG23 -0.48 -0.05 0.01 -0.04 0.93 0.37 2a3sA9 ILE 29 HD13 0.49 -0.02 -0.13 -0.04 0.88 1.17 2a3sA9 TYR 30 H -0.39 0.06 -0.56 -0.55 8.29 6.85 2a3sA9 TYR 30 HA 0.78 0.06 0.38 -0.75 4.56 5.03 2a3sA9 TYR 30 HB2 0.11 0.05 -0.05 -0.04 3.06 3.14 2a3sA9 TYR 30 HB3 0.27 0.09 -0.02 -0.04 2.98 3.27 2a3sA9 TYR 30 HD2 0.13 -0.01 -0.14 -0.04 7.15 7.08 2a3sA9 TYR 30 HE2 -0.18 -0.08 -0.08 -0.04 6.85 6.48 2a3sA9 ALA 31 H 0.21 0.14 -0.31 -0.55 8.40 7.90 2a3sA9 ALA 31 HA 0.19 0.08 0.34 -0.75 4.34 4.20 2a3sA9 ALA 31 HB3 0.10 0.03 0.10 -0.04 1.41 1.60 2a3sA9 HIS 32 H 0.32 0.14 -0.89 -0.55 8.41 7.44 2a3sA9 HIS 32 HA 0.17 0.08 0.51 -0.75 4.63 4.64 2a3sA9 HIS 32 HB2 0.12 0.03 0.04 -0.04 3.26 3.41 2a3sA9 HIS 32 HB3 0.21 0.03 0.27 -0.04 3.20 3.67 2a3sA9 HIS 32 HD2 0.17 -0.10 -0.58 -0.04 6.97 6.41 2a3sA9 HIS 32 HE1 0.02 -0.01 -0.31 -0.04 7.75 7.41 2a3sA9 ILE 33 H 0.50 0.64 0.20 -0.55 8.25 9.04 2a3sA9 ILE 33 HA 0.40 -0.05 0.42 -0.75 4.18 4.20 2a3sA9 ILE 33 HB 0.19 -0.07 0.07 -0.04 1.89 2.03 2a3sA9 ILE 33 HG12 0.67 -0.15 0.00 -0.04 1.49 1.97 2a3sA9 ILE 33 HG13 0.54 0.13 0.31 -0.04 1.21 2.15 2a3sA9 ILE 33 HG23 0.38 -0.04 0.04 -0.04 0.93 1.28 2a3sA9 ILE 33 HD13 0.09 0.02 -0.16 -0.04 0.88 0.78 2a3sA9 THR 34 H 0.34 0.52 -0.31 -0.55 8.28 8.29 2a3sA9 THR 34 HA 0.18 0.34 0.44 -0.75 4.39 4.59 2a3sA9 THR 34 HB 0.14 -0.10 0.08 -0.04 4.32 4.40 2a3sA9 THR 34 HG23 0.30 -0.07 0.06 -0.04 1.22 1.47 2a3sA9 LYS 35 H 0.17 0.40 -0.65 -0.55 8.42 7.79 2a3sA9 LYS 35 HA 0.02 0.02 0.56 -0.75 4.32 4.16 2a3sA9 LYS 35 HB2 0.02 0.14 0.19 -0.04 1.87 2.17 2a3sA9 LYS 35 HB3 -0.02 0.00 0.14 -0.04 1.79 1.87 2a3sA9 LYS 35 HG2 -0.07 -0.02 0.08 -0.04 1.46 1.41 2a3sA9 LYS 35 HG3 -0.06 -0.07 0.04 -0.04 1.46 1.33 2a3sA9 LYS 35 HD2 -0.23 -0.00 -0.06 -0.04 1.69 1.35 2a3sA9 LYS 35 HD3 -0.40 0.02 -0.27 -0.04 1.68 0.99 2a3sA9 LYS 35 HE2 -0.20 -0.03 -0.03 -0.04 2.99 2.69 2a3sA9 LYS 35 HE3 -0.11 -0.02 -0.00 -0.04 2.99 2.81 2a3sA9 HIS 36 H 0.22 0.32 0.03 -0.55 8.41 8.43 2a3sA9 HIS 36 HA -0.03 0.07 0.61 -0.75 4.63 4.53 2a3sA9 HIS 36 HB2 0.06 -0.04 0.11 -0.04 3.26 3.36 2a3sA9 HIS 36 HB3 -0.12 -0.06 -0.03 -0.04 3.20 2.95 2a3sA9 HIS 36 HD2 -0.27 0.07 -0.05 -0.04 6.97 6.69 2a3sA9 HIS 36 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.63 2a3sA9 TYR 37 H 0.21 0.58 0.20 -0.55 8.29 8.73 2a3sA9 TYR 37 HA 0.01 0.08 0.71 -0.75 4.56 4.60 2a3sA9 TYR 37 HB2 -0.06 0.04 0.16 -0.04 3.06 3.16 2a3sA9 TYR 37 HB3 -0.13 -0.24 -0.04 -0.04 2.98 2.53 2a3sA9 TYR 37 HD2 -0.21 0.00 0.05 -0.04 7.15 6.96 2a3sA9 TYR 37 HE2 -1.21 -0.02 -0.08 -0.04 6.85 5.50 2a3sA9 PRO 38 HA 0.10 0.27 0.33 -0.51 4.44 4.62 2a3sA9 PRO 38 HB2 0.10 -0.04 -0.07 -0.04 2.28 2.23 2a3sA9 PRO 38 HB3 0.07 0.08 0.02 -0.04 2.02 2.16 2a3sA9 PRO 38 HG2 0.13 -0.07 0.06 -0.04 2.03 2.11 2a3sA9 PRO 38 HG3 0.09 0.07 0.07 -0.04 2.03 2.21 2a3sA9 PRO 38 HD2 0.33 -0.07 0.23 -0.04 3.68 4.13 2a3sA9 PRO 38 HD3 0.16 0.52 0.33 -0.04 3.65 4.61 2a3sA9 TYR 39 H 0.21 0.10 -0.11 -0.55 8.29 7.94 2a3sA9 TYR 39 HA 0.04 0.06 0.36 -0.75 4.56 4.26 2a3sA9 TYR 39 HB2 -0.02 0.03 0.05 -0.04 3.06 3.07 2a3sA9 TYR 39 HB3 -0.09 -0.05 0.05 -0.04 2.98 2.85 2a3sA9 TYR 39 HD2 0.08 0.06 -0.03 -0.04 7.15 7.22 2a3sA9 TYR 39 HE2 0.07 -0.06 -0.03 -0.04 6.85 6.79 2a3sA9 TYR 40 H 0.14 0.05 -0.30 -0.55 8.29 7.63 2a3sA9 TYR 40 HA -0.48 -0.10 0.34 -0.75 4.56 3.56 2a3sA9 TYR 40 HB2 -0.29 0.07 0.01 -0.04 3.06 2.81 2a3sA9 TYR 40 HB3 -0.53 0.02 -0.01 -0.04 2.98 2.42 2a3sA9 TYR 40 HD2 -1.57 -0.04 -0.11 -0.04 7.15 5.39 2a3sA9 TYR 40 HE2 -0.60 0.02 0.02 -0.04 6.85 6.25 2a3sA9 ARG 41 H -0.20 0.19 0.32 -0.55 8.46 8.22 2a3sA9 ARG 41 HA 0.06 0.28 0.71 -0.75 4.34 4.64 2a3sA9 ARG 41 HB2 -0.04 -0.28 0.24 -0.04 1.90 1.78 2a3sA9 ARG 41 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 2a3sA9 ARG 41 HG2 0.03 0.21 -0.07 -0.04 1.67 1.79 2a3sA9 ARG 41 HG3 -0.06 0.25 0.11 -0.04 1.67 1.93 2a3sA9 ARG 41 HD2 0.00 -0.12 0.04 -0.04 3.22 3.11 2a3sA9 ARG 41 HD3 0.03 -0.00 0.03 -0.04 3.22 3.23 2a3sA9 THR 42 H -0.04 0.07 0.14 -0.55 8.28 7.90 2a3sA9 THR 42 HA 0.06 0.19 0.64 -0.75 4.39 4.53 2a3sA9 THR 42 HB 0.00 -0.03 0.18 -0.04 4.32 4.43 2a3sA9 THR 42 HG23 0.05 0.03 -0.01 -0.04 1.22 1.25 2a3sA9 ALA 43 H -0.09 0.02 0.07 -0.55 8.40 7.86 2a3sA9 ALA 43 HA -0.06 0.22 0.74 -0.75 4.34 4.50 2a3sA9 ALA 43 HB3 -0.15 0.01 0.06 -0.04 1.41 1.29 2a3sA9 ASP 44 H -0.05 0.24 0.05 -0.55 8.40 8.09 2a3sA9 ASP 44 HA -0.03 0.05 0.89 -0.75 4.63 4.78 2a3sA9 ASP 44 HB2 -0.11 -0.01 0.10 -0.04 2.71 2.65 2a3sA9 ASP 44 HB3 -0.16 0.04 -0.02 -0.04 2.70 2.52 2a3sA9 LYS 45 H 0.10 0.09 -0.03 -0.55 8.42 8.02 2a3sA9 LYS 45 HA 0.03 0.26 0.70 -0.75 4.32 4.55 2a3sA9 LYS 45 HB2 -0.05 -0.03 0.12 -0.04 1.87 1.87 2a3sA9 LYS 45 HB3 0.14 -0.04 0.10 -0.04 1.79 1.95 2a3sA9 LYS 45 HG2 0.13 -0.03 0.14 -0.04 1.46 1.66 2a3sA9 LYS 45 HG3 0.08 0.03 0.06 -0.04 1.46 1.59 2a3sA9 LYS 45 HD2 -0.02 -0.25 -0.15 -0.04 1.69 1.23 2a3sA9 LYS 45 HD3 0.08 0.15 0.06 -0.04 1.68 1.93 2a3sA9 LYS 45 HE2 0.05 0.08 0.04 -0.04 2.99 3.12 2a3sA9 LYS 45 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2a3sA9 GLY 46 H 0.22 0.08 0.08 -0.55 8.43 8.26 2a3sA9 GLY 46 HA2 0.01 0.19 0.59 -0.51 4.01 4.29 2a3sA9 GLY 46 HA3 0.13 0.11 0.31 -0.51 4.01 4.04 2a3sA9 TRP 47 H 0.19 -0.08 0.07 -0.55 7.97 7.60 2a3sA9 TRP 47 HA -0.91 0.26 0.89 -0.75 4.62 4.11 2a3sA9 TRP 47 HB2 -0.20 0.04 0.04 -0.04 3.23 3.08 2a3sA9 TRP 47 HB3 -0.40 0.04 -0.09 -0.04 3.23 2.74 2a3sA9 TRP 47 HD1 -0.31 -0.29 0.15 -0.04 7.22 6.72 2a3sA9 TRP 47 HE1 -0.53 0.22 0.02 -0.04 10.20 9.87 2a3sA9 TRP 47 HE3 0.27 -0.04 -0.12 -0.04 7.59 7.66 2a3sA9 TRP 47 HZ2 -0.20 0.11 -0.13 -0.04 7.44 7.18 2a3sA9 TRP 47 HZ3 0.54 0.01 -0.21 -0.04 7.13 7.44 2a3sA9 TRP 47 HH2 0.23 0.07 -0.01 -0.04 7.19 7.44 2a3sA9 GLN 48 H -0.82 -0.09 0.07 -0.55 8.47 7.08 2a3sA9 GLN 48 HA -1.58 0.14 0.32 -0.75 4.36 2.49 2a3sA9 GLN 48 HB2 -0.50 0.11 0.08 -0.04 2.15 1.80 2a3sA9 GLN 48 HB3 -0.73 0.13 0.13 -0.04 2.02 1.51 2a3sA9 GLN 48 HG2 -0.24 0.02 0.05 -0.04 2.40 2.19 2a3sA9 GLN 48 HG3 -0.24 0.13 -0.01 -0.04 2.39 2.22 2a3sA9 GLN 48 HE21 -0.17 0.00 -0.10 -0.04 6.97 6.66 2a3sA9 GLN 48 HE22 -0.15 0.12 -0.42 -0.04 7.69 7.21 2a3sA9 ASN 49 H -0.27 0.18 -0.00 -0.55 8.53 7.89 2a3sA9 ASN 49 HA -0.13 0.06 0.38 -0.75 4.76 4.32 2a3sA9 ASN 49 HB2 -0.12 -0.01 0.07 -0.04 2.88 2.79 2a3sA9 ASN 49 HB3 -0.08 0.06 -0.11 -0.04 2.79 2.63 2a3sA9 ASN 49 HD21 -0.09 -0.06 0.06 -0.04 7.03 6.90 2a3sA9 ASN 49 HD22 -0.09 0.05 -0.00 -0.04 7.74 7.66 2a3sA9 SER 50 H -0.16 -0.04 -0.74 -0.55 8.46 6.98 2a3sA9 SER 50 HA 0.04 0.05 0.26 -0.75 4.49 4.09 2a3sA9 SER 50 HB2 -0.18 -0.19 -0.38 -0.04 3.95 3.17 2a3sA9 SER 50 HB3 -0.13 0.04 -0.05 -0.04 3.93 3.75 2a3sA9 ILE 51 H -0.12 0.83 -0.31 -0.55 8.25 8.09 2a3sA9 ILE 51 HA 0.13 -0.04 0.37 -0.75 4.18 3.89 2a3sA9 ILE 51 HB 0.03 0.43 0.31 -0.04 1.89 2.62 2a3sA9 ILE 51 HG12 0.41 -0.03 -0.05 -0.04 1.49 1.78 2a3sA9 ILE 51 HG13 0.47 -0.09 -0.05 -0.04 1.21 1.50 2a3sA9 ILE 51 HG23 0.15 -0.04 -0.09 -0.04 0.93 0.91 2a3sA9 ILE 51 HD13 0.34 -0.02 0.02 -0.04 0.88 1.18 2a3sA9 ARG 52 H -0.03 0.26 0.01 -0.55 8.46 8.14 2a3sA9 ARG 52 HA -0.33 -0.00 0.33 -0.75 4.34 3.58 2a3sA9 ARG 52 HB2 -0.12 -0.05 0.12 -0.04 1.90 1.81 2a3sA9 ARG 52 HB3 -0.09 0.08 0.14 -0.04 1.80 1.88 2a3sA9 ARG 52 HG2 -0.12 -0.02 -0.04 -0.04 1.67 1.45 2a3sA9 ARG 52 HG3 -0.14 0.06 -0.37 -0.04 1.67 1.17 2a3sA9 ARG 52 HD2 -0.36 -0.03 0.08 -0.04 3.22 2.88 2a3sA9 ARG 52 HD3 -0.17 -0.04 -0.01 -0.04 3.22 2.96 2a3sA9 HIS 53 H 0.02 0.52 -0.48 -0.55 8.41 7.93 2a3sA9 HIS 53 HA -0.09 0.01 0.43 -0.75 4.63 4.23 2a3sA9 HIS 53 HB2 -0.06 0.01 0.03 -0.04 3.26 3.19 2a3sA9 HIS 53 HB3 -0.03 0.11 0.10 -0.04 3.20 3.33 2a3sA9 HIS 53 HD2 -0.02 -0.04 -0.05 -0.04 6.97 6.81 2a3sA9 HIS 53 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 2a3sA9 ASN 54 H 0.04 0.74 0.04 -0.55 8.53 8.79 2a3sA9 ASN 54 HA -0.01 -0.04 0.58 -0.75 4.76 4.54 2a3sA9 ASN 54 HB2 0.12 0.01 0.16 -0.04 2.88 3.12 2a3sA9 ASN 54 HB3 0.15 -0.06 0.12 -0.04 2.79 2.96 2a3sA9 ASN 54 HD21 0.09 -0.10 0.05 -0.04 7.03 7.02 2a3sA9 ASN 54 HD22 0.02 -0.08 0.08 -0.04 7.74 7.71 2a3sA9 LEU 55 H -0.22 0.60 -0.17 -0.55 8.37 8.03 2a3sA9 LEU 55 HA -0.17 -0.01 0.39 -0.75 4.35 3.80 2a3sA9 LEU 55 HB2 -1.11 0.04 -0.11 -0.04 1.64 0.42 2a3sA9 LEU 55 HB3 -2.88 -0.04 -0.01 -0.04 1.64 -1.33 2a3sA9 LEU 55 HG -0.53 0.17 0.02 -0.04 1.64 1.25 2a3sA9 LEU 55 HD13 -1.44 -0.04 -0.13 -0.04 0.93 -0.73 2a3sA9 LEU 55 HD23 -0.31 -0.03 -0.13 -0.04 0.89 0.38 2a3sA9 SER 56 H -0.12 0.22 -0.59 -0.55 8.46 7.43 2a3sA9 SER 56 HA -0.07 0.10 0.60 -0.75 4.49 4.37 2a3sA9 SER 56 HB2 0.02 -0.01 -0.04 -0.04 3.95 3.89 2a3sA9 SER 56 HB3 -0.05 -0.08 0.06 -0.04 3.93 3.82 2a3sA9 LEU 57 H -0.02 0.20 -0.09 -0.55 8.37 7.91 2a3sA9 LEU 57 HA -0.01 0.08 0.62 -0.75 4.35 4.29 2a3sA9 LEU 57 HB2 -0.05 -0.06 0.19 -0.04 1.64 1.68 2a3sA9 LEU 57 HB3 -0.04 -0.07 0.06 -0.04 1.64 1.55 2a3sA9 LEU 57 HG 0.05 0.18 0.16 -0.04 1.64 1.99 2a3sA9 LEU 57 HD13 -0.35 -0.06 -0.06 -0.04 0.93 0.42 2a3sA9 LEU 57 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 2a3sA9 ASN 58 H -0.08 0.42 0.15 -0.55 8.53 8.48 2a3sA9 ASN 58 HA -0.17 -0.10 0.40 -0.75 4.76 4.14 2a3sA9 ASN 58 HB2 -0.29 0.19 0.14 -0.04 2.88 2.88 2a3sA9 ASN 58 HB3 -1.63 -0.20 0.00 -0.04 2.79 0.92 2a3sA9 ASN 58 HD21 -0.01 0.74 0.39 -0.04 7.03 8.11 2a3sA9 ASN 58 HD22 0.06 -0.01 0.19 -0.04 7.74 7.94 2a3sA9 ARG 59 H -0.06 0.04 0.24 -0.55 8.46 8.14 2a3sA9 ARG 59 HA -0.01 0.28 0.60 -0.75 4.34 4.45 2a3sA9 ARG 59 HB2 0.04 -0.02 0.11 -0.04 1.90 1.98 2a3sA9 ARG 59 HB3 0.02 0.07 0.16 -0.04 1.80 2.00 2a3sA9 ARG 59 HG2 0.07 0.01 0.14 -0.04 1.67 1.84 2a3sA9 ARG 59 HG3 0.16 -0.12 0.07 -0.04 1.67 1.75 2a3sA9 ARG 59 HD2 0.07 -0.03 -0.04 -0.04 3.22 3.17 2a3sA9 ARG 59 HD3 0.04 0.03 0.00 -0.04 3.22 3.25 2a3sA9 TYR 60 H -0.28 0.02 -0.15 -0.55 8.29 7.33 2a3sA9 TYR 60 HA 0.01 0.14 0.67 -0.75 4.56 4.62 2a3sA9 TYR 60 HB2 -0.09 -0.07 0.16 -0.04 3.06 3.02 2a3sA9 TYR 60 HB3 -0.11 0.02 0.07 -0.04 2.98 2.92 2a3sA9 TYR 60 HD2 -0.39 -0.05 0.01 -0.04 7.15 6.69 2a3sA9 TYR 60 HE2 -0.59 0.03 0.02 -0.04 6.85 6.28 2a3sA9 PHE 61 H -0.09 0.38 -0.77 -0.55 8.34 7.31 2a3sA9 PHE 61 HA 0.27 -0.03 1.03 -0.75 4.62 5.14 2a3sA9 PHE 61 HB2 -0.22 0.11 0.02 -0.04 3.15 3.02 2a3sA9 PHE 61 HB3 0.13 0.08 0.07 -0.04 3.06 3.30 2a3sA9 PHE 61 HD2 0.05 0.10 0.08 -0.04 7.28 7.47 2a3sA9 PHE 61 HE2 0.29 -0.06 -0.01 -0.04 7.38 7.56 2a3sA9 PHE 61 HZ 0.40 -0.20 -0.02 -0.04 7.32 7.46 2a3sA9 ILE 62 H 0.59 0.78 0.39 -0.55 8.25 9.46 2a3sA9 ILE 62 HA 0.17 0.17 0.62 -0.75 4.18 4.39 2a3sA9 ILE 62 HB 0.13 -0.01 0.09 -0.04 1.89 2.06 2a3sA9 ILE 62 HG12 0.19 -0.11 -0.51 -0.04 1.49 1.01 2a3sA9 ILE 62 HG13 0.18 -0.02 -0.36 -0.04 1.21 0.97 2a3sA9 ILE 62 HG23 0.12 -0.02 -0.24 -0.04 0.93 0.74 2a3sA9 ILE 62 HD13 0.09 -0.02 -0.13 -0.04 0.88 0.78 2a3sA9 LYS 63 H 0.14 0.16 0.18 -0.55 8.42 8.34 2a3sA9 LYS 63 HA 0.35 -0.03 1.02 -0.75 4.32 4.90 2a3sA9 LYS 63 HB2 0.11 -0.00 0.05 -0.04 1.87 1.99 2a3sA9 LYS 63 HB3 0.10 0.09 -0.01 -0.04 1.79 1.94 2a3sA9 LYS 63 HG2 0.14 0.11 0.02 -0.04 1.46 1.70 2a3sA9 LYS 63 HG3 0.32 -0.08 0.01 -0.04 1.46 1.68 2a3sA9 LYS 63 HD2 0.08 -0.03 -0.06 -0.04 1.69 1.65 2a3sA9 LYS 63 HD3 0.04 0.05 -0.03 -0.04 1.68 1.70 2a3sA9 LYS 63 HE2 0.10 -0.03 -0.03 -0.04 2.99 2.99 2a3sA9 LYS 63 HE3 0.06 -0.09 -0.06 -0.04 2.99 2.87 2a3sA9 VAL 64 H 0.16 0.26 0.30 -0.55 8.24 8.41 2a3sA9 VAL 64 HA 0.05 0.11 0.73 -0.75 4.13 4.26 2a3sA9 VAL 64 HB 0.01 -0.03 0.13 -0.04 2.12 2.19 2a3sA9 VAL 64 HG13 0.00 -0.04 0.01 -0.04 0.97 0.90 2a3sA9 VAL 64 HG23 0.09 0.02 0.07 -0.04 0.95 1.09 2a3sA9 PRO 65 HA 0.03 0.15 0.43 -0.51 4.44 4.54 2a3sA9 PRO 65 HB2 0.02 -0.18 0.16 -0.04 2.28 2.23 2a3sA9 PRO 65 HB3 0.02 0.09 0.12 -0.04 2.02 2.21 2a3sA9 PRO 65 HG2 0.01 -0.03 0.03 -0.04 2.03 1.99 2a3sA9 PRO 65 HG3 0.02 0.08 0.08 -0.04 2.03 2.16 2a3sA9 PRO 65 HD2 0.01 0.12 0.19 -0.04 3.68 3.96 2a3sA9 PRO 65 HD3 0.03 0.21 0.24 -0.04 3.65 4.08 2a3sA9 ARG 66 H 0.02 0.14 0.08 -0.55 8.46 8.15 2a3sA9 ARG 66 HA 0.03 0.27 0.77 -0.75 4.34 4.65 2a3sA9 ARG 66 HB2 0.02 0.03 0.17 -0.04 1.90 2.08 2a3sA9 ARG 66 HB3 0.03 0.08 -0.04 -0.04 1.80 1.83 2a3sA9 ARG 66 HG2 0.02 -0.06 0.01 -0.04 1.67 1.59 2a3sA9 ARG 66 HG3 0.02 0.00 -0.06 -0.04 1.67 1.59 2a3sA9 ARG 66 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2a3sA9 ARG 66 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2a3sA9 SER 67 H 0.01 0.10 -0.12 -0.55 8.46 7.91 2a3sA9 SER 67 HA 0.01 0.21 0.74 -0.75 4.49 4.69 2a3sA9 SER 67 HB2 0.00 0.04 0.04 -0.04 3.95 3.98 2a3sA9 SER 67 HB3 0.01 0.02 0.06 -0.04 3.93 3.97 2a3sA9 GLN 68 H 0.01 0.07 -0.31 -0.55 8.47 7.68 2a3sA9 GLN 68 HA 0.00 0.12 0.60 -0.75 4.36 4.33 2a3sA9 GLN 68 HB2 -0.00 0.05 -0.22 -0.04 2.15 1.94 2a3sA9 GLN 68 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 2a3sA9 GLN 68 HG2 -0.02 -0.01 -0.08 -0.04 2.40 2.24 2a3sA9 GLN 68 HG3 -0.01 -0.01 -0.04 -0.04 2.39 2.29 2a3sA9 GLN 68 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2a3sA9 GLN 68 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 2a3sA9 GLU 69 H 0.01 0.19 -0.22 -0.55 8.60 8.03 2a3sA9 GLU 69 HA 0.01 0.00 0.38 -0.75 4.29 3.93 2a3sA9 GLU 69 HB2 0.02 -0.02 -0.56 -0.04 2.09 1.50 2a3sA9 GLU 69 HB3 0.04 0.03 -0.06 -0.04 1.99 1.96 2a3sA9 GLU 69 HG2 0.08 0.14 -0.01 -0.04 2.34 2.51 2a3sA9 GLU 69 HG3 0.02 -0.08 0.11 -0.04 2.34 2.35 2a3sA9 GLU 70 H 0.01 0.10 0.05 -0.55 8.60 8.22 2a3sA9 GLU 70 HA 0.01 0.06 0.39 -0.75 4.29 3.99 2a3sA9 GLU 70 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 2a3sA9 GLU 70 HB3 0.01 -0.00 0.14 -0.04 1.99 2.10 2a3sA9 GLU 70 HG2 0.02 -0.01 -0.23 -0.04 2.34 2.08 2a3sA9 GLU 70 HG3 0.01 -0.01 -0.10 -0.04 2.34 2.20 2a3sA9 PRO 71 HA 0.03 0.05 0.48 -0.51 4.44 4.48 2a3sA9 PRO 71 HB2 0.07 -0.01 -0.01 -0.04 2.28 2.29 2a3sA9 PRO 71 HB3 0.04 0.04 0.05 -0.04 2.02 2.11 2a3sA9 PRO 71 HG2 0.10 0.06 0.05 -0.04 2.03 2.19 2a3sA9 PRO 71 HG3 0.06 0.05 0.04 -0.04 2.03 2.14 2a3sA9 PRO 71 HD2 0.03 -0.04 -0.06 -0.04 3.68 3.58 2a3sA9 PRO 71 HD3 0.03 0.09 0.13 -0.04 3.65 3.85 2a3sA9 GLY 72 H 0.02 0.18 0.09 -0.55 8.43 8.18 2a3sA9 GLY 72 HA2 0.05 0.13 0.61 -0.51 4.01 4.28 2a3sA9 GLY 72 HA3 0.03 0.13 0.26 -0.51 4.01 3.92 2a3sA9 LYS 73 H 0.02 0.12 -0.06 -0.55 8.42 7.94 2a3sA9 LYS 73 HA 0.00 0.17 0.54 -0.75 4.32 4.28 2a3sA9 LYS 73 HB2 0.00 -0.05 0.10 -0.04 1.87 1.89 2a3sA9 LYS 73 HB3 -0.01 -0.00 -0.00 -0.04 1.79 1.74 2a3sA9 LYS 73 HG2 -0.00 0.06 0.16 -0.04 1.46 1.64 2a3sA9 LYS 73 HG3 -0.00 -0.00 0.06 -0.04 1.46 1.47 2a3sA9 LYS 73 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 2a3sA9 LYS 73 HD3 -0.01 0.01 0.07 -0.04 1.68 1.71 2a3sA9 LYS 73 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2a3sA9 LYS 73 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 2a3sA9 GLY 74 H 0.00 -0.02 -0.72 -0.55 8.43 7.15 2a3sA9 GLY 74 HA2 -0.01 0.15 0.51 -0.51 4.01 4.14 2a3sA9 GLY 74 HA3 -0.03 -0.07 0.31 -0.51 4.01 3.71 2a3sA9 SER 75 H -0.06 0.20 0.17 -0.55 8.46 8.22 2a3sA9 SER 75 HA 0.06 0.19 0.45 -0.75 4.49 4.44 2a3sA9 SER 75 HB2 0.08 -0.04 0.05 -0.04 3.95 4.00 2a3sA9 SER 75 HB3 0.03 0.23 0.01 -0.04 3.93 4.16 2a3sA9 PHE 76 H 0.19 0.26 0.05 -0.55 8.34 8.29 2a3sA9 PHE 76 HA 0.03 0.03 0.62 -0.75 4.62 4.55 2a3sA9 PHE 76 HB2 0.00 -0.02 -0.26 -0.04 3.15 2.83 2a3sA9 PHE 76 HB3 -0.01 0.03 0.08 -0.04 3.06 3.12 2a3sA9 PHE 76 HD2 -0.08 0.11 -0.23 -0.04 7.28 7.05 2a3sA9 PHE 76 HE2 -0.09 0.05 -0.29 -0.04 7.38 7.01 2a3sA9 PHE 76 HZ -0.05 0.02 -0.02 -0.04 7.32 7.22 2a3sA9 TRP 77 H 0.37 0.24 0.16 -0.55 7.97 8.20 2a3sA9 TRP 77 HA 0.06 -0.01 1.09 -0.75 4.62 5.00 2a3sA9 TRP 77 HB2 -0.00 0.19 0.07 -0.04 3.23 3.44 2a3sA9 TRP 77 HB3 0.00 -0.12 0.04 -0.04 3.23 3.11 2a3sA9 TRP 77 HD1 -0.07 -0.19 0.01 -0.04 7.22 6.94 2a3sA9 TRP 77 HE1 -0.15 -0.09 -0.22 -0.04 10.20 9.70 2a3sA9 TRP 77 HE3 -0.06 0.43 0.17 -0.04 7.59 8.09 2a3sA9 TRP 77 HZ2 -0.31 -0.09 -0.12 -0.04 7.44 6.87 2a3sA9 TRP 77 HZ3 -0.52 -0.09 0.02 -0.04 7.13 6.50 2a3sA9 TRP 77 HH2 -2.05 -0.08 -0.14 -0.04 7.19 4.88 2a3sA9 ARG 78 H 0.22 0.80 0.45 -0.55 8.46 9.38 2a3sA9 ARG 78 HA -0.93 0.05 0.93 -0.75 4.34 3.63 2a3sA9 ARG 78 HB2 -0.22 0.11 -0.07 -0.04 1.90 1.67 2a3sA9 ARG 78 HB3 -0.21 -0.08 -0.25 -0.04 1.80 1.21 2a3sA9 ARG 78 HG2 0.03 0.03 -0.28 -0.04 1.67 1.41 2a3sA9 ARG 78 HG3 -0.03 0.15 -0.17 -0.04 1.67 1.59 2a3sA9 ARG 78 HD2 -0.09 -0.04 -0.19 -0.04 3.22 2.87 2a3sA9 ARG 78 HD3 0.02 -0.01 -0.29 -0.04 3.22 2.90 2a3sA9 ILE 79 H -0.22 0.36 0.23 -0.55 8.25 8.07 2a3sA9 ILE 79 HA 0.53 0.05 1.01 -0.75 4.18 5.02 2a3sA9 ILE 79 HB 0.68 0.05 0.22 -0.04 1.89 2.80 2a3sA9 ILE 79 HG12 0.00 0.06 0.14 -0.04 1.49 1.65 2a3sA9 ILE 79 HG13 0.14 0.20 -0.17 -0.04 1.21 1.34 2a3sA9 ILE 79 HG23 -0.21 0.00 0.00 -0.04 0.93 0.68 2a3sA9 ILE 79 HD13 0.14 -0.03 0.06 -0.04 0.88 1.00 2a3sA9 ASP 80 H 0.40 1.09 0.23 -0.55 8.40 9.58 2a3sA9 ASP 80 HA 0.13 0.12 0.31 -0.75 4.63 4.43 2a3sA9 ASP 80 HB2 0.21 0.06 0.16 -0.04 2.71 3.09 2a3sA9 ASP 80 HB3 0.12 -0.28 -0.04 -0.04 2.70 2.45 2a3sA9 PRO 81 HA 0.04 0.19 0.55 -0.51 4.44 4.71 2a3sA9 PRO 81 HB2 0.03 0.04 0.02 -0.04 2.28 2.32 2a3sA9 PRO 81 HB3 0.02 0.10 0.11 -0.04 2.02 2.21 2a3sA9 PRO 81 HG2 0.04 -0.01 0.13 -0.04 2.03 2.15 2a3sA9 PRO 81 HG3 0.03 0.11 0.09 -0.04 2.03 2.22 2a3sA9 PRO 81 HD2 0.07 0.07 0.22 -0.04 3.68 3.99 2a3sA9 PRO 81 HD3 0.07 0.27 0.19 -0.04 3.65 4.14 2a3sA9 ALA 82 H 0.04 0.22 0.06 -0.55 8.40 8.18 2a3sA9 ALA 82 HA 0.02 0.19 0.65 -0.75 4.34 4.44 2a3sA9 ALA 82 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 2a3sA9 SER 83 H 0.06 0.09 -0.77 -0.55 8.46 7.30 2a3sA9 SER 83 HA -0.00 0.25 0.87 -0.75 4.49 4.86 2a3sA9 SER 83 HB2 0.14 0.11 0.02 -0.04 3.95 4.18 2a3sA9 SER 83 HB3 0.04 -0.01 0.11 -0.04 3.93 4.03 2a3sA9 GLU 84 H 0.05 0.19 -0.22 -0.55 8.60 8.07 2a3sA9 GLU 84 HA 0.06 0.02 0.44 -0.75 4.29 4.05 2a3sA9 GLU 84 HB2 0.06 0.22 0.19 -0.04 2.09 2.53 2a3sA9 GLU 84 HB3 0.03 0.03 0.16 -0.04 1.99 2.17 2a3sA9 GLU 84 HG2 0.04 -0.03 -0.27 -0.04 2.34 2.03 2a3sA9 GLU 84 HG3 0.06 -0.04 0.06 -0.04 2.34 2.39 2a3sA9 ALA 85 H 0.00 0.19 -0.21 -0.55 8.40 7.83 2a3sA9 ALA 85 HA -0.01 0.10 0.33 -0.75 4.34 4.00 2a3sA9 ALA 85 HB3 -0.00 0.02 0.00 -0.04 1.41 1.39 2a3sA9 LYS 86 H -0.05 0.04 -0.97 -0.55 8.42 6.88 2a3sA9 LYS 86 HA -0.10 0.15 0.67 -0.75 4.32 4.29 2a3sA9 LYS 86 HB2 -0.06 0.00 0.04 -0.04 1.87 1.82 2a3sA9 LYS 86 HB3 -0.12 0.02 0.17 -0.04 1.79 1.81 2a3sA9 LYS 86 HG2 -0.10 0.02 0.06 -0.04 1.46 1.40 2a3sA9 LYS 86 HG3 -0.07 0.00 0.01 -0.04 1.46 1.36 2a3sA9 LYS 86 HD2 -0.23 0.02 -0.44 -0.04 1.69 1.00 2a3sA9 LYS 86 HD3 -0.14 -0.00 -0.06 -0.04 1.68 1.44 2a3sA9 LYS 86 HE2 -0.15 -0.02 -0.00 -0.04 2.99 2.78 2a3sA9 LYS 86 HE3 -0.16 -0.03 -0.04 -0.04 2.99 2.72 2a3sA9 LEU 87 H -0.16 1.07 0.27 -0.55 8.37 9.00 2a3sA9 LEU 87 HA -0.47 0.02 0.44 -0.75 4.35 3.58 2a3sA9 LEU 87 HB2 -0.20 -0.06 0.02 -0.04 1.64 1.36 2a3sA9 LEU 87 HB3 -0.78 -0.03 0.12 -0.04 1.64 0.91 2a3sA9 LEU 87 HG -0.07 0.14 0.42 -0.04 1.64 2.08 2a3sA9 LEU 87 HD13 0.16 -0.01 0.09 -0.04 0.93 1.13 2a3sA9 LEU 87 HD23 0.18 -0.02 -0.29 -0.04 0.89 0.72 2a3sA9 VAL 88 H -0.18 0.50 0.01 -0.55 8.24 8.02 2a3sA9 VAL 88 HA -0.58 -0.08 0.28 -0.75 4.13 2.99 2a3sA9 VAL 88 HB -1.22 -0.02 -0.07 -0.04 2.12 0.78 2a3sA9 VAL 88 HG13 -0.05 0.01 0.01 -0.04 0.97 0.90 2a3sA9 VAL 88 HG23 -0.16 -0.07 -0.20 -0.04 0.95 0.48 2a3sA9 GLU 89 H -0.27 0.25 -0.95 -0.55 8.60 7.09 2a3sA9 GLU 89 HA -0.19 0.00 0.33 -0.75 4.29 3.68 2a3sA9 GLU 89 HB2 -0.16 0.14 0.15 -0.04 2.09 2.17 2a3sA9 GLU 89 HB3 -0.10 -0.07 0.06 -0.04 1.99 1.84 2a3sA9 GLU 89 HG2 -0.09 -0.08 0.08 -0.04 2.34 2.21 2a3sA9 GLU 89 HG3 -0.13 0.13 0.19 -0.04 2.34 2.49 2a3sA9 GLN 90 H -0.25 0.54 -0.11 -0.55 8.47 8.10 2a3sA9 GLN 90 HA -0.14 0.25 0.67 -0.75 4.36 4.39 2a3sA9 GLN 90 HB2 -0.19 -0.01 0.08 -0.04 2.15 1.99 2a3sA9 GLN 90 HB3 -0.12 -0.06 0.13 -0.04 2.02 1.93 2a3sA9 GLN 90 HG2 -0.14 -0.02 -0.07 -0.04 2.40 2.13 2a3sA9 GLN 90 HG3 -0.15 -0.06 0.04 -0.04 2.39 2.17 2a3sA9 GLN 90 HE21 -0.08 0.09 -0.07 -0.04 6.97 6.86 2a3sA9 GLN 90 HE22 -0.06 -0.02 0.03 -0.04 7.69 7.60 2a3sA9 ALA 91 H -0.39 0.29 -0.46 -0.55 8.40 7.28 2a3sA9 ALA 91 HA -0.25 0.01 0.52 -0.75 4.34 3.86 2a3sA9 ALA 91 HB3 -0.37 -0.05 0.02 -0.04 1.41 0.97 2a3sA9 PHE 92 H -0.55 0.64 -0.04 -0.55 8.34 7.84 2a3sA9 PHE 92 HA -0.11 0.08 0.52 -0.75 4.62 4.36 2a3sA9 PHE 92 HB2 -0.05 0.07 0.04 -0.04 3.15 3.16 2a3sA9 PHE 92 HB3 -0.05 -0.04 0.15 -0.04 3.06 3.08 2a3sA9 PHE 92 HD2 -0.06 0.03 -0.22 -0.04 7.28 6.98 2a3sA9 PHE 92 HE2 -0.03 -0.02 -0.13 -0.04 7.38 7.16 2a3sA9 PHE 92 HZ -0.01 0.02 -0.16 -0.04 7.32 7.12 2a3sA9 ARG 93 H -0.11 0.15 -1.24 -0.55 8.46 6.71 2a3sA9 ARG 93 HA -0.00 -0.00 0.36 -0.75 4.34 3.94 2a3sA9 ARG 93 HB2 0.03 0.17 -0.23 -0.04 1.90 1.83 2a3sA9 ARG 93 HB3 -0.02 0.03 0.03 -0.04 1.80 1.79 2a3sA9 ARG 93 HG2 0.01 0.04 -0.09 -0.04 1.67 1.58 2a3sA9 ARG 93 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.59 2a3sA9 ARG 93 HD2 -0.01 -0.05 -0.06 -0.04 3.22 3.06 2a3sA9 ARG 93 HD3 -0.02 0.02 -0.09 -0.04 3.22 3.09 2a3sA9 LYS 94 H -0.03 0.10 0.08 -0.55 8.42 8.02 2a3sA9 LYS 94 HA -0.04 0.19 0.93 -0.75 4.32 4.65 2a3sA9 LYS 94 HB2 -0.21 0.02 0.11 -0.04 1.87 1.74 2a3sA9 LYS 94 HB3 0.23 -0.01 0.22 -0.04 1.79 2.19 2a3sA9 LYS 94 HG2 0.29 -0.18 0.14 -0.04 1.46 1.67 2a3sA9 LYS 94 HG3 0.13 0.05 -0.14 -0.04 1.46 1.47 2a3sA9 LYS 94 HD2 0.02 0.05 0.12 -0.04 1.69 1.84 2a3sA9 LYS 94 HD3 -0.02 0.16 0.18 -0.04 1.68 1.95 2a3sA9 LYS 94 HE2 0.04 -0.20 0.14 -0.04 2.99 2.94 2a3sA9 LYS 94 HE3 0.04 0.00 0.06 -0.04 2.99 3.06 2a3sA9 ARG 95 H 0.12 0.08 0.18 -0.55 8.46 8.29 2a3sA9 ARG 95 HA 0.03 0.19 0.87 -0.75 4.34 4.68 2a3sA9 ARG 95 HB2 0.07 0.14 0.07 -0.04 1.90 2.14 2a3sA9 ARG 95 HB3 0.04 -0.08 0.17 -0.04 1.80 1.89 2a3sA9 ARG 95 HG2 0.05 0.05 -0.24 -0.04 1.67 1.49 2a3sA9 ARG 95 HG3 0.15 -0.12 -0.12 -0.04 1.67 1.54 2a3sA9 ARG 95 HD2 0.05 0.15 0.01 -0.04 3.22 3.39 2a3sA9 ARG 95 HD3 0.04 0.01 0.02 -0.04 3.22 3.25 2a3sA9 ARG 96 H 0.03 0.05 0.13 -0.55 8.46 8.12 2a3sA9 ARG 96 HA 0.03 0.07 0.41 -0.75 4.34 4.09 2a3sA9 ARG 96 HB2 0.02 0.04 0.06 -0.04 1.90 1.98 2a3sA9 ARG 96 HB3 0.02 -0.03 0.19 -0.04 1.80 1.94 2a3sA9 ARG 96 HG2 0.01 -0.03 0.06 -0.04 1.67 1.67 2a3sA9 ARG 96 HG3 0.01 -0.00 0.09 -0.04 1.67 1.72 2a3sA9 ARG 96 HD2 0.01 0.01 0.05 -0.04 3.22 3.25 2a3sA9 ARG 96 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 2a3sA9 GLN 97 H 0.02 0.06 0.17 -0.55 8.47 8.18 2a3sA9 GLN 97 HA 0.05 0.19 0.80 -0.75 4.36 4.63 2a3sA9 GLN 97 HB2 0.03 -0.04 0.12 -0.04 2.15 2.21 2a3sA9 GLN 97 HB3 0.02 0.13 0.05 -0.04 2.02 2.18 2a3sA9 GLN 97 HG2 0.04 -0.03 0.14 -0.04 2.40 2.51 2a3sA9 GLN 97 HG3 0.04 0.03 0.02 -0.04 2.39 2.44 2a3sA9 GLN 97 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 2a3sA9 GLN 97 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 2a3sA9 ARG 98 H 0.03 0.09 0.12 -0.55 8.46 8.15 2a3sA9 ARG 98 HA 0.02 0.21 0.81 -0.75 4.34 4.62 2a3sA9 ARG 98 HB2 0.03 -0.00 0.07 -0.04 1.90 1.95 2a3sA9 ARG 98 HB3 0.02 0.03 0.09 -0.04 1.80 1.89 2a3sA9 ARG 98 HG2 0.01 -0.01 0.08 -0.04 1.67 1.70 2a3sA9 ARG 98 HG3 0.01 0.07 -0.03 -0.04 1.67 1.68 2a3sA9 ARG 98 HD2 0.03 0.00 -0.02 -0.04 3.22 3.19 2a3sA9 ARG 98 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 2a3sA9 GLY 99 H 0.01 0.20 0.16 -0.55 8.43 8.26 2a3sA9 GLY 99 HA2 0.01 0.15 0.85 -0.51 4.01 4.51 2a3sA9 GLY 99 HA3 0.01 0.05 0.27 -0.51 4.01 3.83 2a3sA9 VAL 100 H 0.01 0.13 0.14 -0.55 8.24 7.96 2a3sA9 VAL 100 HA 0.01 0.09 0.59 -0.75 4.13 4.06 2a3sA9 VAL 100 HB 0.01 0.03 0.08 -0.04 2.12 2.20 2a3sA9 VAL 100 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 2a3sA9 VAL 100 HG23 0.01 0.00 -0.00 -0.04 0.95 0.92 2a3sA9 SER 101 H 0.01 0.10 0.08 -0.55 8.46 8.10 2a3sA9 SER 101 HA 0.00 0.14 0.35 -0.75 4.49 4.23 2a3sA9 SER 101 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2a3sA9 SER 101 HB3 0.00 0.07 0.00 -0.04 3.93 3.97