============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 3 1.000 8.942 -11.503 -13.319 -99.200 -91.000 TRP 12 1.040 17.391 -3.475 0.581 -99.200 -91.000 TRP6 12 1.020 15.230 -4.423 0.435 -99.200 -91.000 HIS 13 0.900 15.996 4.580 3.227 -99.200 -91.000 HIS 15 0.900 11.205 4.136 8.130 -99.200 -91.000 TYR 17 0.840 5.937 1.172 11.559 -99.200 -91.000 PHE 18 1.000 9.424 3.729 19.366 -99.200 -91.000 TRP 27 1.040 17.341 3.541 24.612 -99.200 -91.000 TRP6 27 1.020 17.447 5.626 23.519 -99.200 -91.000 HIS 36 0.900 26.119 -7.234 15.605 -99.200 -91.000 TRP 37 1.040 25.808 -3.871 11.278 -99.200 -91.000 TRP6 37 1.020 24.023 -4.920 12.403 -99.200 -91.000 PHE 46 1.000 13.304 5.804 20.653 -99.200 -91.000 HIS 47 0.900 11.288 10.891 13.959 -99.200 -91.000 HIS 54 0.900 7.367 5.257 8.510 -99.200 -91.000 TRP 56 1.040 4.601 6.961 19.352 -99.200 -91.000 TRP6 56 1.020 5.058 6.872 21.661 -99.200 -91.000 TYR 58 0.840 14.543 2.435 16.276 -99.200 -91.000 PHE 62 1.000 19.160 -2.369 5.576 -99.200 -91.000 PHE 67 1.000 17.399 -7.581 2.252 -99.200 -91.000 TRP 73 1.040 21.950 -8.691 15.029 -99.200 -91.000 TRP6 73 1.020 20.896 -6.765 15.866 -99.200 -91.000 HIS 78 0.900 10.704 -9.193 15.189 -99.200 -91.000 PHE 84 1.000 7.704 0.450 5.280 -99.200 -91.000 HIS 86 0.900 11.185 2.035 1.673 -99.200 -91.000 HIS 96 0.900 7.892 4.555 1.294 -99.200 -91.000 TRP 102 1.040 4.873 -4.550 6.298 -99.200 -91.000 TRP6 102 1.020 4.861 -2.656 7.715 -99.200 -91.000 HIS 105 0.900 2.312 -9.136 14.179 -99.200 -91.000 HIS 107 0.900 1.718 -2.050 12.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p8iA1 GLY 0 HA2 0.03 -0.02 0.03 -0.51 4.01 3.54 2p8iA1 GLY 0 HA3 0.01 -0.02 0.05 -0.51 4.01 3.54 2p8iA1 THR 2 HA 0.09 -0.12 0.16 -0.75 4.39 3.76 2p8iA1 THR 2 HB -0.00 -0.04 0.13 -0.04 4.32 4.36 2p8iA1 THR 2 HG23 0.04 0.02 -0.10 -0.04 1.22 1.14 2p8iA1 PHE 3 H 0.37 0.03 0.09 -0.55 8.34 8.28 2p8iA1 PHE 3 HA 0.00 0.07 0.63 -0.75 4.62 4.56 2p8iA1 PHE 3 HB2 0.00 -0.04 0.13 -0.04 3.15 3.19 2p8iA1 PHE 3 HB3 0.00 0.02 0.02 -0.04 3.06 3.06 2p8iA1 PHE 3 HD2 0.01 -0.01 0.05 -0.04 7.28 7.29 2p8iA1 PHE 3 HE2 0.01 -0.00 0.01 -0.04 7.38 7.36 2p8iA1 PHE 3 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 2p8iA1 ARG 4 H 0.04 0.17 0.21 -0.55 8.46 8.32 2p8iA1 ARG 4 HA 0.04 0.15 0.90 -0.75 4.34 4.68 2p8iA1 ARG 4 HB2 -0.02 -0.02 0.04 -0.04 1.90 1.87 2p8iA1 ARG 4 HB3 -0.01 0.01 0.05 -0.04 1.80 1.80 2p8iA1 ARG 4 HG2 -0.01 -0.02 -0.03 -0.04 1.67 1.58 2p8iA1 ARG 4 HG3 -0.02 0.21 -0.21 -0.04 1.67 1.60 2p8iA1 ARG 4 HD2 -0.04 -0.05 -0.01 -0.04 3.22 3.07 2p8iA1 ARG 4 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.13 2p8iA1 ASP 5 H 0.02 0.15 0.15 -0.55 8.40 8.17 2p8iA1 ASP 5 HA 0.03 0.17 0.67 -0.75 4.63 4.75 2p8iA1 ASP 5 HB2 0.02 0.11 0.07 -0.04 2.71 2.87 2p8iA1 ASP 5 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 2p8iA1 THR 6 H 0.01 0.19 0.16 -0.55 8.28 8.10 2p8iA1 THR 6 HA -0.03 0.16 0.42 -0.75 4.39 4.19 2p8iA1 THR 6 HB 0.01 0.01 0.11 -0.04 4.32 4.42 2p8iA1 THR 6 HG23 0.02 0.02 0.04 -0.04 1.22 1.27 2p8iA1 SER 7 H -0.00 0.02 -0.33 -0.55 8.46 7.61 2p8iA1 SER 7 HA -0.01 0.11 0.52 -0.75 4.49 4.36 2p8iA1 SER 7 HB2 -0.01 0.06 0.04 -0.04 3.95 4.00 2p8iA1 SER 7 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.93 2p8iA1 ALA 8 H -0.04 0.40 -0.40 -0.55 8.40 7.82 2p8iA1 ALA 8 HA -0.05 0.06 0.49 -0.75 4.34 4.09 2p8iA1 ALA 8 HB3 -0.06 -0.00 0.07 -0.04 1.41 1.38 2p8iA1 ILE 9 H -0.10 0.47 -0.44 -0.55 8.25 7.64 2p8iA1 ILE 9 HA -0.24 0.10 0.61 -0.75 4.18 3.90 2p8iA1 ILE 9 HB -0.16 0.10 0.17 -0.04 1.89 1.97 2p8iA1 ILE 9 HG12 -0.39 -0.00 -0.12 -0.04 1.49 0.94 2p8iA1 ILE 9 HG13 -0.17 -0.04 -0.04 -0.04 1.21 0.92 2p8iA1 ILE 9 HG23 -0.69 -0.05 -0.16 -0.04 0.93 -0.01 2p8iA1 ILE 9 HD13 -0.24 -0.01 0.00 -0.04 0.88 0.59 2p8iA1 ALA 10 H -0.15 0.59 0.43 -0.55 8.40 8.72 2p8iA1 ALA 10 HA -0.06 0.08 0.53 -0.75 4.34 4.13 2p8iA1 ALA 10 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.39 2p8iA1 SER 11 H -0.23 0.30 0.22 -0.55 8.46 8.20 2p8iA1 SER 11 HA -0.10 0.02 0.69 -0.75 4.49 4.35 2p8iA1 SER 11 HB2 -0.16 0.08 0.17 -0.04 3.95 3.99 2p8iA1 SER 11 HB3 -0.06 0.10 -0.17 -0.04 3.93 3.76 2p8iA1 TRP 12 H -0.25 0.73 0.37 -0.55 7.97 8.27 2p8iA1 TRP 12 HA -0.37 0.22 1.04 -0.75 4.62 4.75 2p8iA1 TRP 12 HB2 -1.50 -0.04 -0.08 -0.04 3.23 1.57 2p8iA1 TRP 12 HB3 -0.81 0.05 -0.13 -0.04 3.23 2.30 2p8iA1 TRP 12 HD1 -0.17 -0.11 -0.42 -0.04 7.22 6.48 2p8iA1 TRP 12 HE1 -0.39 -0.01 -0.06 -0.04 10.20 9.69 2p8iA1 TRP 12 HE3 -0.15 0.05 -0.32 -0.04 7.59 7.13 2p8iA1 TRP 12 HZ2 -0.54 -0.01 -0.05 -0.04 7.44 6.80 2p8iA1 TRP 12 HZ3 -0.01 0.11 -0.21 -0.04 7.13 6.97 2p8iA1 TRP 12 HH2 -0.13 0.06 -0.06 -0.04 7.19 7.01 2p8iA1 HIS 13 H -0.28 0.69 0.34 -0.55 8.41 8.62 2p8iA1 HIS 13 HA -0.25 0.23 1.14 -0.75 4.63 5.00 2p8iA1 HIS 13 HB2 -0.73 0.03 0.08 -0.04 3.26 2.59 2p8iA1 HIS 13 HB3 -0.19 0.03 -0.01 -0.04 3.20 2.99 2p8iA1 HIS 13 HD2 -0.30 -0.08 -0.51 -0.04 6.97 6.03 2p8iA1 HIS 13 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 2p8iA1 ALA 14 H -0.09 0.68 0.41 -0.55 8.40 8.86 2p8iA1 ALA 14 HA -0.14 0.40 1.12 -0.75 4.34 4.97 2p8iA1 ALA 14 HB3 0.03 -0.03 -0.02 -0.04 1.41 1.34 2p8iA1 HIS 15 H -0.03 0.72 0.30 -0.55 8.41 8.86 2p8iA1 HIS 15 HA -0.01 0.27 1.05 -0.75 4.63 5.19 2p8iA1 HIS 15 HB2 0.12 -0.03 0.15 -0.04 3.26 3.46 2p8iA1 HIS 15 HB3 0.01 0.03 -0.05 -0.04 3.20 3.14 2p8iA1 HIS 15 HD2 0.02 0.08 -0.31 -0.04 6.97 6.72 2p8iA1 HIS 15 HE1 0.32 -0.03 -0.11 -0.04 7.75 7.88 2p8iA1 VAL 16 H -0.25 0.50 0.28 -0.55 8.24 8.22 2p8iA1 VAL 16 HA -0.00 0.14 0.81 -0.75 4.13 4.31 2p8iA1 VAL 16 HB -1.29 -0.08 0.17 -0.04 2.12 0.88 2p8iA1 VAL 16 HG13 0.05 0.03 -0.13 -0.04 0.97 0.88 2p8iA1 VAL 16 HG23 -0.15 -0.01 -0.05 -0.04 0.95 0.71 2p8iA1 TYR 17 H 0.26 0.65 0.40 -0.55 8.29 9.05 2p8iA1 TYR 17 HA 0.15 0.38 0.97 -0.75 4.56 5.31 2p8iA1 TYR 17 HB2 0.11 0.07 0.16 -0.04 3.06 3.35 2p8iA1 TYR 17 HB3 -0.01 -0.01 0.01 -0.04 2.98 2.92 2p8iA1 TYR 17 HD2 -0.25 -0.05 -0.30 -0.04 7.15 6.51 2p8iA1 TYR 17 HE2 0.02 -0.05 -0.08 -0.04 6.85 6.70 2p8iA1 PHE 18 H 0.01 0.79 0.31 -0.55 8.34 8.90 2p8iA1 PHE 18 HA 0.08 0.01 0.53 -0.75 4.62 4.48 2p8iA1 PHE 18 HB2 0.17 -0.16 -0.04 -0.04 3.15 3.08 2p8iA1 PHE 18 HB3 0.20 0.12 -0.33 -0.04 3.06 3.01 2p8iA1 PHE 18 HD2 0.25 0.07 -0.34 -0.04 7.28 7.22 2p8iA1 PHE 18 HE2 0.18 -0.05 -0.30 -0.04 7.38 7.18 2p8iA1 PHE 18 HZ -1.02 -0.04 -0.41 -0.04 7.32 5.81 2p8iA1 ASP 19 H 0.12 0.03 0.09 -0.55 8.40 8.10 2p8iA1 ASP 19 HA -1.42 0.32 0.45 -0.75 4.63 3.23 2p8iA1 ASP 19 HB2 -0.71 -0.10 0.23 -0.04 2.71 2.09 2p8iA1 ASP 19 HB3 -0.50 0.28 -0.03 -0.04 2.70 2.41 2p8iA1 ALA 20 H -0.96 0.27 0.16 -0.55 8.40 7.32 2p8iA1 ALA 20 HA 0.08 0.13 0.47 -0.75 4.34 4.26 2p8iA1 ALA 20 HB3 -0.06 0.04 0.13 -0.04 1.41 1.48 2p8iA1 SER 21 H -0.13 0.10 -0.15 -0.55 8.46 7.73 2p8iA1 SER 21 HA 0.02 0.00 0.32 -0.75 4.49 4.07 2p8iA1 SER 21 HB2 0.00 0.00 0.09 -0.04 3.95 4.00 2p8iA1 SER 21 HB3 -0.04 0.00 0.09 -0.04 3.93 3.94 2p8iA1 SER 22 H 0.09 0.29 -0.46 -0.55 8.46 7.83 2p8iA1 SER 22 HA 0.12 0.20 0.90 -0.75 4.49 4.96 2p8iA1 SER 22 HB2 0.17 0.03 0.15 -0.04 3.95 4.25 2p8iA1 SER 22 HB3 0.11 0.07 -0.10 -0.04 3.93 3.96 2p8iA1 ARG 23 H 0.26 0.37 -0.09 -0.55 8.46 8.45 2p8iA1 ARG 23 HA 0.44 0.08 0.39 -0.75 4.34 4.50 2p8iA1 ARG 23 HB2 0.53 0.09 0.10 -0.04 1.90 2.58 2p8iA1 ARG 23 HB3 0.26 0.00 0.11 -0.04 1.80 2.14 2p8iA1 ARG 23 HG2 0.24 -0.05 -0.35 -0.04 1.67 1.47 2p8iA1 ARG 23 HG3 0.62 0.01 -0.04 -0.04 1.67 2.22 2p8iA1 ARG 23 HD2 0.14 -0.00 -0.03 -0.04 3.22 3.29 2p8iA1 ARG 23 HD3 0.10 0.00 -0.05 -0.04 3.22 3.23 2p8iA1 ASP 24 H 0.16 0.18 -0.11 -0.55 8.40 8.08 2p8iA1 ASP 24 HA 0.15 0.09 0.42 -0.75 4.63 4.53 2p8iA1 ASP 24 HB2 0.09 0.01 0.05 -0.04 2.71 2.82 2p8iA1 ASP 24 HB3 0.09 0.04 -0.03 -0.04 2.70 2.76 2p8iA1 ALA 25 H 0.14 0.12 -0.21 -0.55 8.40 7.90 2p8iA1 ALA 25 HA 0.11 0.06 0.52 -0.75 4.34 4.27 2p8iA1 ALA 25 HB3 0.10 0.04 0.07 -0.04 1.41 1.58 2p8iA1 ALA 26 H 0.17 0.46 -0.15 -0.55 8.40 8.33 2p8iA1 ALA 26 HA 0.21 0.08 0.40 -0.75 4.34 4.27 2p8iA1 ALA 26 HB3 -0.08 0.03 -0.02 -0.04 1.41 1.30 2p8iA1 TRP 27 H 0.32 0.56 -0.17 -0.55 7.97 8.13 2p8iA1 TRP 27 HA -0.26 0.02 0.46 -0.75 4.62 4.08 2p8iA1 TRP 27 HB2 -0.20 0.05 0.10 -0.04 3.23 3.14 2p8iA1 TRP 27 HB3 -0.07 0.08 0.18 -0.04 3.23 3.38 2p8iA1 TRP 27 HD1 -0.08 0.02 -0.18 -0.04 7.22 6.94 2p8iA1 TRP 27 HE1 -0.10 0.00 -0.04 -0.04 10.20 10.01 2p8iA1 TRP 27 HE3 -1.94 0.02 -0.02 -0.04 7.59 5.61 2p8iA1 TRP 27 HZ2 -0.15 0.01 -0.02 -0.04 7.44 7.24 2p8iA1 TRP 27 HZ3 -0.77 -0.00 -0.00 -0.04 7.13 6.31 2p8iA1 TRP 27 HH2 -0.21 0.01 -0.01 -0.04 7.19 6.94 2p8iA1 THR 28 H 0.22 0.68 -0.02 -0.55 8.28 8.61 2p8iA1 THR 28 HA 0.05 -0.02 0.43 -0.75 4.39 4.09 2p8iA1 THR 28 HB 0.09 0.10 0.18 -0.04 4.32 4.65 2p8iA1 THR 28 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 2p8iA1 LEU 29 H 0.10 0.62 -0.21 -0.55 8.37 8.33 2p8iA1 LEU 29 HA 0.13 0.01 0.47 -0.75 4.35 4.21 2p8iA1 LEU 29 HB2 0.11 0.09 0.10 -0.04 1.64 1.90 2p8iA1 LEU 29 HB3 0.22 0.10 0.11 -0.04 1.64 2.03 2p8iA1 LEU 29 HG 0.29 -0.09 -0.25 -0.04 1.64 1.55 2p8iA1 LEU 29 HD13 0.13 0.02 -0.06 -0.04 0.93 0.98 2p8iA1 LEU 29 HD23 0.17 0.01 -0.05 -0.04 0.89 0.98 2p8iA1 ARG 30 H -0.06 0.54 -0.19 -0.55 8.46 8.20 2p8iA1 ARG 30 HA -0.06 -0.01 0.42 -0.75 4.34 3.94 2p8iA1 ARG 30 HB2 -0.74 0.13 0.12 -0.04 1.90 1.37 2p8iA1 ARG 30 HB3 -0.79 0.07 0.14 -0.04 1.80 1.18 2p8iA1 ARG 30 HG2 -0.56 -0.03 -0.15 -0.04 1.67 0.89 2p8iA1 ARG 30 HG3 -0.47 -0.05 -0.00 -0.04 1.67 1.10 2p8iA1 ARG 30 HD2 -1.60 0.01 -0.06 -0.04 3.22 1.52 2p8iA1 ARG 30 HD3 -0.72 -0.01 -0.04 -0.04 3.22 2.40 2p8iA1 GLU 31 H -0.45 0.70 -0.06 -0.55 8.60 8.24 2p8iA1 GLU 31 HA -0.29 0.01 0.51 -0.75 4.29 3.77 2p8iA1 GLU 31 HB2 -0.20 0.12 0.14 -0.04 2.09 2.11 2p8iA1 GLU 31 HB3 -0.14 -0.05 0.03 -0.04 1.99 1.79 2p8iA1 GLU 31 HG2 -1.29 0.10 0.06 -0.04 2.34 1.17 2p8iA1 GLU 31 HG3 -0.35 -0.03 -0.02 -0.04 2.34 1.91 2p8iA1 GLN 32 H 0.02 0.58 -0.21 -0.55 8.47 8.31 2p8iA1 GLN 32 HA 0.10 0.00 0.51 -0.75 4.36 4.21 2p8iA1 GLN 32 HB2 0.15 0.00 0.12 -0.04 2.15 2.38 2p8iA1 GLN 32 HB3 0.43 0.00 0.08 -0.04 2.02 2.49 2p8iA1 GLN 32 HG2 0.31 0.02 -0.00 -0.04 2.40 2.69 2p8iA1 GLN 32 HG3 0.48 -0.06 -0.01 -0.04 2.39 2.76 2p8iA1 GLN 32 HE21 0.07 -0.02 -0.01 -0.04 6.97 6.96 2p8iA1 GLN 32 HE22 0.09 0.06 -0.00 -0.04 7.69 7.80 2p8iA1 ILE 33 H 0.16 0.67 -0.12 -0.55 8.25 8.42 2p8iA1 ILE 33 HA 0.09 0.02 0.50 -0.75 4.18 4.04 2p8iA1 ILE 33 HB 0.04 0.16 0.15 -0.04 1.89 2.20 2p8iA1 ILE 33 HG12 0.09 -0.06 -0.03 -0.04 1.49 1.44 2p8iA1 ILE 33 HG13 0.41 0.17 0.03 -0.04 1.21 1.78 2p8iA1 ILE 33 HG23 -0.14 -0.03 -0.19 -0.04 0.93 0.54 2p8iA1 ILE 33 HD13 0.21 -0.02 -0.13 -0.04 0.88 0.89 2p8iA1 GLU 34 H -0.03 0.62 -0.13 -0.55 8.60 8.52 2p8iA1 GLU 34 HA 0.00 -0.05 0.44 -0.75 4.29 3.93 2p8iA1 GLU 34 HB2 -0.11 0.03 0.10 -0.04 2.09 2.07 2p8iA1 GLU 34 HB3 -0.10 0.12 0.15 -0.04 1.99 2.13 2p8iA1 GLU 34 HG2 -0.08 0.00 -0.02 -0.04 2.34 2.20 2p8iA1 GLU 34 HG3 -0.04 -0.02 -0.17 -0.04 2.34 2.08 2p8iA1 ALA 35 H 0.01 0.44 -0.23 -0.55 8.40 8.08 2p8iA1 ALA 35 HA -0.02 0.05 0.46 -0.75 4.34 4.08 2p8iA1 ALA 35 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2p8iA1 HIS 36 H 0.06 0.67 -0.02 -0.55 8.41 8.57 2p8iA1 HIS 36 HA -0.29 0.04 0.26 -0.75 4.63 3.88 2p8iA1 HIS 36 HB2 -0.28 0.03 0.14 -0.04 3.26 3.12 2p8iA1 HIS 36 HB3 -0.67 0.00 0.14 -0.04 3.20 2.64 2p8iA1 HIS 36 HD2 -3.92 -0.03 -0.18 -0.04 6.97 2.80 2p8iA1 HIS 36 HE1 -0.17 -0.01 -0.01 -0.04 7.75 7.52 2p8iA1 TRP 37 H 0.21 0.44 -0.19 -0.55 7.97 7.89 2p8iA1 TRP 37 HA -0.18 0.21 0.84 -0.75 4.62 4.74 2p8iA1 TRP 37 HB2 -0.16 0.11 0.08 -0.04 3.23 3.22 2p8iA1 TRP 37 HB3 -0.12 -0.13 0.14 -0.04 3.23 3.08 2p8iA1 TRP 37 HD1 -0.12 -0.00 0.01 -0.04 7.22 7.06 2p8iA1 TRP 37 HE1 -0.15 -0.04 -0.03 -0.04 10.20 9.93 2p8iA1 TRP 37 HE3 -0.41 0.23 0.10 -0.04 7.59 7.47 2p8iA1 TRP 37 HZ2 -0.32 -0.04 -0.22 -0.04 7.44 6.82 2p8iA1 TRP 37 HZ3 -2.04 0.01 -0.05 -0.04 7.13 5.01 2p8iA1 TRP 37 HH2 -1.27 0.02 -0.05 -0.04 7.19 5.85 2p8iA1 SER 38 H -0.02 0.30 -0.52 -0.55 8.46 7.68 2p8iA1 SER 38 HA -0.02 0.08 0.40 -0.75 4.49 4.19 2p8iA1 SER 38 HB2 -0.04 0.04 -0.24 -0.04 3.95 3.67 2p8iA1 SER 38 HB3 -0.03 -0.05 0.20 -0.04 3.93 4.01 2p8iA1 GLY 39 H 0.04 0.28 -0.09 -0.55 8.43 8.11 2p8iA1 GLY 39 HA2 -0.00 -0.05 0.32 -0.51 4.01 3.76 2p8iA1 GLY 39 HA3 -0.00 0.06 0.40 -0.51 4.01 3.96 2p8iA1 LYS 40 H 0.07 0.44 -0.32 -0.55 8.42 8.05 2p8iA1 LYS 40 HA 0.01 0.12 0.52 -0.75 4.32 4.22 2p8iA1 LYS 40 HB2 0.10 0.06 0.11 -0.04 1.87 2.10 2p8iA1 LYS 40 HB3 0.04 -0.11 0.11 -0.04 1.79 1.79 2p8iA1 LYS 40 HG2 0.02 -0.06 -0.01 -0.04 1.46 1.37 2p8iA1 LYS 40 HG3 0.02 0.20 -0.07 -0.04 1.46 1.57 2p8iA1 LYS 40 HD2 0.03 0.02 0.02 -0.04 1.69 1.71 2p8iA1 LYS 40 HD3 0.02 -0.10 0.02 -0.04 1.68 1.58 2p8iA1 LYS 40 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.88 2p8iA1 LYS 40 HE3 -0.01 0.11 0.02 -0.04 2.99 3.08 2p8iA1 LEU 41 H -0.01 -0.01 -0.18 -0.55 8.37 7.62 2p8iA1 LEU 41 HA -0.08 0.13 0.75 -0.75 4.35 4.40 2p8iA1 LEU 41 HB2 -0.17 -0.03 -0.08 -0.04 1.64 1.32 2p8iA1 LEU 41 HB3 -0.20 0.04 0.09 -0.04 1.64 1.52 2p8iA1 LEU 41 HG -0.26 -0.03 -0.02 -0.04 1.64 1.29 2p8iA1 LEU 41 HD13 -1.22 0.00 -0.06 -0.04 0.93 -0.39 2p8iA1 LEU 41 HD23 -0.40 0.01 -0.02 -0.04 0.89 0.44 2p8iA1 GLN 42 H -0.06 0.42 0.28 -0.55 8.47 8.57 2p8iA1 GLN 42 HA -0.02 0.22 0.82 -0.75 4.36 4.63 2p8iA1 GLN 42 HB2 -0.06 -0.13 0.23 -0.04 2.15 2.15 2p8iA1 GLN 42 HB3 -0.02 0.02 -0.04 -0.04 2.02 1.94 2p8iA1 GLN 42 HG2 -0.03 0.03 0.02 -0.04 2.40 2.37 2p8iA1 GLN 42 HG3 -0.04 -0.04 -0.02 -0.04 2.39 2.26 2p8iA1 GLN 42 HE21 -0.00 0.02 -0.08 -0.04 6.97 6.87 2p8iA1 GLN 42 HE22 -0.01 0.07 -0.15 -0.04 7.69 7.55 2p8iA1 LEU 43 H -0.01 0.28 0.16 -0.55 8.37 8.26 2p8iA1 LEU 43 HA 0.02 0.00 0.88 -0.75 4.35 4.50 2p8iA1 LEU 43 HB2 -0.04 0.00 -0.09 -0.04 1.64 1.47 2p8iA1 LEU 43 HB3 -0.03 0.00 0.11 -0.04 1.64 1.68 2p8iA1 LEU 43 HG -0.03 0.16 -0.03 -0.04 1.64 1.69 2p8iA1 LEU 43 HD13 0.03 0.03 -0.05 -0.04 0.93 0.90 2p8iA1 LEU 43 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.66 2p8iA1 GLY 44 H 0.09 0.57 0.25 -0.55 8.43 8.80 2p8iA1 GLY 44 HA2 0.08 0.13 0.68 -0.51 4.01 4.38 2p8iA1 GLY 44 HA3 0.13 -0.03 0.38 -0.51 4.01 3.98 2p8iA1 ARG 45 H 0.05 0.08 0.14 -0.55 8.46 8.18 2p8iA1 ARG 45 HA -0.00 0.07 0.33 -0.75 4.34 3.99 2p8iA1 ARG 45 HB2 -0.37 -0.03 0.09 -0.04 1.90 1.55 2p8iA1 ARG 45 HB3 -0.36 0.07 -0.13 -0.04 1.80 1.34 2p8iA1 ARG 45 HG2 -0.00 0.03 0.03 -0.04 1.67 1.69 2p8iA1 ARG 45 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 2p8iA1 ARG 45 HD2 0.04 0.02 -0.00 -0.04 3.22 3.24 2p8iA1 ARG 45 HD3 0.09 -0.01 0.00 -0.04 3.22 3.27 2p8iA1 PHE 46 H 0.16 0.12 0.12 -0.55 8.34 8.20 2p8iA1 PHE 46 HA 0.21 0.13 0.64 -0.75 4.62 4.84 2p8iA1 PHE 46 HB2 0.08 0.01 0.11 -0.04 3.15 3.31 2p8iA1 PHE 46 HB3 0.19 -0.04 0.19 -0.04 3.06 3.37 2p8iA1 PHE 46 HD2 -0.02 -0.01 -0.08 -0.04 7.28 7.13 2p8iA1 PHE 46 HE2 0.04 -0.01 -0.21 -0.04 7.38 7.17 2p8iA1 PHE 46 HZ -0.05 0.01 -0.08 -0.04 7.32 7.16 2p8iA1 HIS 47 H 0.16 0.68 0.31 -0.55 8.41 9.02 2p8iA1 HIS 47 HA 0.00 0.04 0.60 -0.75 4.63 4.51 2p8iA1 HIS 47 HB2 0.05 0.10 0.33 -0.04 3.26 3.69 2p8iA1 HIS 47 HB3 -0.04 0.03 0.03 -0.04 3.20 3.17 2p8iA1 HIS 47 HD2 0.18 0.03 0.01 -0.04 6.97 7.14 2p8iA1 HIS 47 HE1 0.08 -0.02 -0.04 -0.04 7.75 7.73 2p8iA1 GLU 48 H -0.17 0.20 0.12 -0.55 8.60 8.21 2p8iA1 GLU 48 HA -0.97 0.17 0.71 -0.75 4.29 3.45 2p8iA1 GLU 48 HB2 -0.47 0.00 0.15 -0.04 2.09 1.73 2p8iA1 GLU 48 HB3 -1.43 -0.02 0.17 -0.04 1.99 0.66 2p8iA1 GLU 48 HG2 0.06 0.02 -0.18 -0.04 2.34 2.20 2p8iA1 GLU 48 HG3 0.08 0.06 -0.07 -0.04 2.34 2.37 2p8iA1 ARG 49 H -0.37 0.31 -0.56 -0.55 8.46 7.29 2p8iA1 ARG 49 HA -0.42 0.11 0.40 -0.75 4.34 3.68 2p8iA1 ARG 49 HB2 -0.09 0.10 0.04 -0.04 1.90 1.92 2p8iA1 ARG 49 HB3 -0.24 0.03 -0.04 -0.04 1.80 1.51 2p8iA1 ARG 49 HG2 -0.13 -0.20 -0.22 -0.04 1.67 1.08 2p8iA1 ARG 49 HG3 -0.09 0.10 -0.45 -0.04 1.67 1.18 2p8iA1 ARG 49 HD2 -0.05 0.07 -0.08 -0.04 3.22 3.11 2p8iA1 ARG 49 HD3 -0.08 -0.01 -0.10 -0.04 3.22 2.99 2p8iA1 PRO 50 HA 0.02 0.08 0.49 -0.51 4.44 4.53 2p8iA1 PRO 50 HB2 0.00 -0.07 0.04 -0.04 2.28 2.21 2p8iA1 PRO 50 HB3 -0.00 0.19 0.12 -0.04 2.02 2.29 2p8iA1 PRO 50 HG2 0.06 -0.02 0.06 -0.04 2.03 2.10 2p8iA1 PRO 50 HG3 0.13 0.18 -0.14 -0.04 2.03 2.15 2p8iA1 PRO 50 HD2 0.05 0.05 0.17 -0.04 3.68 3.90 2p8iA1 PRO 50 HD3 0.24 0.07 0.15 -0.04 3.65 4.07 2p8iA1 VAL 51 H 0.01 0.20 0.19 -0.55 8.24 8.10 2p8iA1 VAL 51 HA -0.07 0.19 0.83 -0.75 4.13 4.32 2p8iA1 VAL 51 HB -0.18 -0.06 0.07 -0.04 2.12 1.92 2p8iA1 VAL 51 HG13 -0.32 0.05 -0.23 -0.04 0.97 0.43 2p8iA1 VAL 51 HG23 -0.23 -0.01 -0.07 -0.04 0.95 0.60 2p8iA1 GLY 52 H -0.05 0.12 0.10 -0.55 8.43 8.05 2p8iA1 GLY 52 HA2 -0.08 0.05 0.32 -0.51 4.01 3.80 2p8iA1 GLY 52 HA3 -0.07 0.05 0.23 -0.51 4.01 3.71 2p8iA1 PRO 53 HA -0.18 0.18 0.58 -0.51 4.44 4.51 2p8iA1 PRO 53 HB2 -0.25 -0.04 -0.01 -0.04 2.28 1.93 2p8iA1 PRO 53 HB3 -0.26 0.03 -0.07 -0.04 2.02 1.68 2p8iA1 PRO 53 HG2 -0.76 0.05 -0.08 -0.04 2.03 1.20 2p8iA1 PRO 53 HG3 -0.35 0.02 -0.05 -0.04 2.03 1.61 2p8iA1 PRO 53 HD2 -0.39 0.12 0.14 -0.04 3.68 3.50 2p8iA1 PRO 53 HD3 -0.21 0.10 0.07 -0.04 3.65 3.58 2p8iA1 HIS 54 H -0.27 0.60 -0.33 -0.55 8.41 7.86 2p8iA1 HIS 54 HA 0.01 0.12 0.50 -0.75 4.63 4.50 2p8iA1 HIS 54 HB2 -0.09 -0.03 0.12 -0.04 3.26 3.22 2p8iA1 HIS 54 HB3 -0.30 0.04 -0.04 -0.04 3.20 2.86 2p8iA1 HIS 54 HD2 -0.01 0.06 -0.06 -0.04 6.97 6.91 2p8iA1 HIS 54 HE1 -0.07 0.01 -0.13 -0.04 7.75 7.52 2p8iA1 PRO 55 HA -0.05 0.14 0.38 -0.51 4.44 4.40 2p8iA1 PRO 55 HB2 -0.01 -0.01 0.09 -0.04 2.28 2.31 2p8iA1 PRO 55 HB3 -0.00 0.04 0.04 -0.04 2.02 2.06 2p8iA1 PRO 55 HG2 -0.01 0.00 0.05 -0.04 2.03 2.03 2p8iA1 PRO 55 HG3 0.12 0.23 0.03 -0.04 2.03 2.37 2p8iA1 PRO 55 HD2 0.09 0.06 0.15 -0.04 3.68 3.94 2p8iA1 PRO 55 HD3 0.06 0.19 0.26 -0.04 3.65 4.13 2p8iA1 TRP 57 HA -0.30 0.04 -0.00 -0.75 4.62 3.61 2p8iA1 TRP 57 HB2 -1.28 -0.04 -0.16 -0.04 3.23 1.71 2p8iA1 TRP 57 HB3 -1.01 0.20 0.11 -0.04 3.23 2.48 2p8iA1 TRP 57 HD1 -0.20 0.01 -0.20 -0.04 7.22 6.79 2p8iA1 TRP 57 HE1 -0.09 0.01 -0.00 -0.04 10.20 10.08 2p8iA1 TRP 57 HE3 -0.34 0.03 -0.28 -0.04 7.59 6.96 2p8iA1 TRP 57 HZ2 -0.02 0.02 0.04 -0.04 7.44 7.43 2p8iA1 TRP 57 HZ3 0.14 0.00 -0.16 -0.04 7.13 7.07 2p8iA1 TRP 57 HH2 0.03 -0.01 0.02 -0.04 7.19 7.20 2p8iA1 SER 58 H 0.07 0.43 0.32 -0.55 8.46 8.73 2p8iA1 SER 58 HA 0.37 0.41 0.81 -0.75 4.49 5.33 2p8iA1 SER 58 HB2 0.24 -0.06 -0.04 -0.04 3.95 4.04 2p8iA1 SER 58 HB3 -0.03 0.08 -0.37 -0.04 3.93 3.57 2p8iA1 TYR 59 H 0.05 0.46 0.34 -0.55 8.29 8.59 2p8iA1 TYR 59 HA 0.27 0.19 0.52 -0.75 4.56 4.79 2p8iA1 TYR 59 HB2 0.17 0.06 -0.00 -0.04 3.06 3.24 2p8iA1 TYR 59 HB3 0.23 -0.01 0.13 -0.04 2.98 3.28 2p8iA1 TYR 59 HD2 0.09 0.02 -0.27 -0.04 7.15 6.95 2p8iA1 TYR 59 HE2 0.04 -0.04 -0.13 -0.04 6.85 6.68 2p8iA1 GLN 60 H 0.27 0.15 0.15 -0.55 8.47 8.48 2p8iA1 GLN 60 HA -0.21 0.41 1.03 -0.75 4.36 4.84 2p8iA1 GLN 60 HB2 0.12 0.01 0.01 -0.04 2.15 2.25 2p8iA1 GLN 60 HB3 0.11 -0.13 0.06 -0.04 2.02 2.01 2p8iA1 GLN 60 HG2 -0.06 -0.03 -0.26 -0.04 2.40 2.01 2p8iA1 GLN 60 HG3 -0.61 0.15 0.02 -0.04 2.39 1.91 2p8iA1 GLN 60 HE21 0.30 0.01 -0.06 -0.04 6.97 7.17 2p8iA1 GLN 60 HE22 0.26 -0.06 -0.04 -0.04 7.69 7.82 2p8iA1 LEU 61 H -0.15 0.77 0.48 -0.55 8.37 8.91 2p8iA1 LEU 61 HA -0.01 0.00 0.92 -0.75 4.35 4.50 2p8iA1 LEU 61 HB2 0.02 -0.10 0.04 -0.04 1.64 1.56 2p8iA1 LEU 61 HB3 -0.08 0.00 -0.01 -0.04 1.64 1.51 2p8iA1 LEU 61 HG 0.00 0.02 -0.19 -0.04 1.64 1.43 2p8iA1 LEU 61 HD13 -0.09 -0.00 -0.12 -0.04 0.93 0.67 2p8iA1 LEU 61 HD23 0.14 0.03 -0.22 -0.04 0.89 0.81 2p8iA1 ALA 62 H -0.06 0.57 0.38 -0.55 8.40 8.75 2p8iA1 ALA 62 HA -0.38 0.31 1.04 -0.75 4.34 4.56 2p8iA1 ALA 62 HB3 -0.44 -0.01 0.11 -0.04 1.41 1.03 2p8iA1 PHE 63 H -0.47 0.64 0.40 -0.55 8.34 8.37 2p8iA1 PHE 63 HA -0.12 0.12 0.74 -0.75 4.62 4.62 2p8iA1 PHE 63 HB2 -0.16 -0.08 0.08 -0.04 3.15 2.94 2p8iA1 PHE 63 HB3 -0.25 0.10 -0.23 -0.04 3.06 2.64 2p8iA1 PHE 63 HD2 -0.13 0.01 -0.43 -0.04 7.28 6.69 2p8iA1 PHE 63 HE2 -0.22 -0.01 -0.23 -0.04 7.38 6.88 2p8iA1 PHE 63 HZ -0.25 0.05 -0.22 -0.04 7.32 6.85 2p8iA1 THR 64 H 0.17 0.13 0.18 -0.55 8.28 8.21 2p8iA1 THR 64 HA 0.06 0.29 0.91 -0.75 4.39 4.89 2p8iA1 THR 64 HB 0.08 0.02 0.21 -0.04 4.32 4.58 2p8iA1 THR 64 HG23 0.03 0.06 0.06 -0.04 1.22 1.34 2p8iA1 GLN 65 H 0.14 0.35 0.16 -0.55 8.47 8.57 2p8iA1 GLN 65 HA 0.35 0.08 0.45 -0.75 4.36 4.49 2p8iA1 GLN 65 HB2 0.17 0.13 0.09 -0.04 2.15 2.49 2p8iA1 GLN 65 HB3 0.10 0.03 0.13 -0.04 2.02 2.24 2p8iA1 GLN 65 HG2 0.07 0.06 -0.02 -0.04 2.40 2.48 2p8iA1 GLN 65 HG3 0.10 -0.03 -0.14 -0.04 2.39 2.28 2p8iA1 GLN 65 HE21 -0.05 0.03 0.01 -0.04 6.97 6.91 2p8iA1 GLN 65 HE22 0.04 -0.00 -0.00 -0.04 7.69 7.68 2p8iA1 GLU 66 H 0.12 0.10 -0.19 -0.55 8.60 8.07 2p8iA1 GLU 66 HA 0.10 0.14 0.39 -0.75 4.29 4.17 2p8iA1 GLU 66 HB2 0.07 -0.01 0.03 -0.04 2.09 2.14 2p8iA1 GLU 66 HB3 0.06 0.06 0.08 -0.04 1.99 2.15 2p8iA1 GLU 66 HG2 0.05 0.06 0.03 -0.04 2.34 2.43 2p8iA1 GLU 66 HG3 0.06 0.04 -0.00 -0.04 2.34 2.39 2p8iA1 GLN 67 H 0.17 0.21 -0.43 -0.55 8.47 7.87 2p8iA1 GLN 67 HA 0.08 0.20 0.81 -0.75 4.36 4.70 2p8iA1 GLN 67 HB2 0.17 -0.01 0.08 -0.04 2.15 2.35 2p8iA1 GLN 67 HB3 -0.08 0.00 0.09 -0.04 2.02 1.98 2p8iA1 GLN 67 HG2 0.08 0.10 0.00 -0.04 2.40 2.54 2p8iA1 GLN 67 HG3 0.08 -0.07 -0.11 -0.04 2.39 2.24 2p8iA1 GLN 67 HE21 0.01 0.12 -0.01 -0.04 6.97 7.05 2p8iA1 GLN 67 HE22 0.07 0.05 -0.01 -0.04 7.69 7.75 2p8iA1 PHE 68 H 0.26 0.32 -0.28 -0.55 8.34 8.09 2p8iA1 PHE 68 HA -0.04 -0.00 0.19 -0.75 4.62 4.02 2p8iA1 PHE 68 HB2 -0.19 0.01 0.11 -0.04 3.15 3.04 2p8iA1 PHE 68 HB3 -0.10 0.14 0.17 -0.04 3.06 3.23 2p8iA1 PHE 68 HD2 -0.92 -0.02 -0.13 -0.04 7.28 6.17 2p8iA1 PHE 68 HE2 -1.16 0.02 -0.11 -0.04 7.38 6.09 2p8iA1 PHE 68 HZ -0.51 0.05 -0.09 -0.04 7.32 6.73 2p8iA1 ALA 69 H 0.11 0.20 -0.18 -0.55 8.40 7.99 2p8iA1 ALA 69 HA -0.13 0.08 0.21 -0.75 4.34 3.73 2p8iA1 ALA 69 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 2p8iA1 ASP 70 H 0.01 0.13 -0.22 -0.55 8.40 7.78 2p8iA1 ASP 70 HA 0.06 0.09 0.42 -0.75 4.63 4.44 2p8iA1 ASP 70 HB2 0.09 -0.00 0.09 -0.04 2.71 2.84 2p8iA1 ASP 70 HB3 0.17 0.05 0.08 -0.04 2.70 2.95 2p8iA1 LEU 71 H -0.16 0.58 -0.07 -0.55 8.37 8.17 2p8iA1 LEU 71 HA -0.06 0.05 0.37 -0.75 4.35 3.96 2p8iA1 LEU 71 HB2 -0.84 -0.00 0.03 -0.04 1.64 0.78 2p8iA1 LEU 71 HB3 -0.93 0.04 -0.03 -0.04 1.64 0.67 2p8iA1 LEU 71 HG -0.76 0.01 -0.30 -0.04 1.64 0.54 2p8iA1 LEU 71 HD13 -1.20 -0.00 -0.04 -0.04 0.93 -0.36 2p8iA1 LEU 71 HD23 -1.71 -0.01 -0.16 -0.04 0.89 -1.04 2p8iA1 VAL 72 H -0.48 0.72 -0.08 -0.55 8.24 7.85 2p8iA1 VAL 72 HA -0.32 0.02 0.41 -0.75 4.13 3.48 2p8iA1 VAL 72 HB -0.84 0.12 0.05 -0.04 2.12 1.41 2p8iA1 VAL 72 HG13 -0.38 -0.01 -0.14 -0.04 0.97 0.40 2p8iA1 VAL 72 HG23 -1.01 -0.02 -0.05 -0.04 0.95 -0.17 2p8iA1 GLY 73 H -0.14 0.63 -0.15 -0.55 8.43 8.22 2p8iA1 GLY 73 HA2 -0.05 0.01 0.49 -0.51 4.01 3.95 2p8iA1 GLY 73 HA3 0.00 0.09 0.32 -0.51 4.01 3.91 2p8iA1 TRP 74 H 0.24 0.56 -0.22 -0.55 7.97 8.00 2p8iA1 TRP 74 HA -0.03 0.01 0.39 -0.75 4.62 4.24 2p8iA1 TRP 74 HB2 0.06 0.06 0.12 -0.04 3.23 3.43 2p8iA1 TRP 74 HB3 0.16 0.07 0.16 -0.04 3.23 3.58 2p8iA1 TRP 74 HD1 -0.23 -0.01 -0.01 -0.04 7.22 6.93 2p8iA1 TRP 74 HE1 -0.57 -0.01 -0.03 -0.04 10.20 9.55 2p8iA1 TRP 74 HE3 0.06 0.08 -0.28 -0.04 7.59 7.40 2p8iA1 TRP 74 HZ2 -0.15 -0.01 -0.09 -0.04 7.44 7.15 2p8iA1 TRP 74 HZ3 0.07 0.00 -0.12 -0.04 7.13 7.05 2p8iA1 TRP 74 HH2 0.06 -0.05 -0.17 -0.04 7.19 6.99 2p8iA1 LEU 75 H 0.20 0.72 -0.06 -0.55 8.37 8.69 2p8iA1 LEU 75 HA 0.08 0.00 0.39 -0.75 4.35 4.06 2p8iA1 LEU 75 HB2 -0.07 0.07 0.10 -0.04 1.64 1.70 2p8iA1 LEU 75 HB3 -0.02 -0.03 -0.07 -0.04 1.64 1.48 2p8iA1 LEU 75 HG 0.14 0.13 0.01 -0.04 1.64 1.88 2p8iA1 LEU 75 HD13 -0.18 -0.03 -0.16 -0.04 0.93 0.52 2p8iA1 LEU 75 HD23 0.22 -0.02 -0.08 -0.04 0.89 0.97 2p8iA1 THR 76 H -0.05 0.61 -0.23 -0.55 8.28 8.07 2p8iA1 THR 76 HA -0.07 -0.00 0.51 -0.75 4.39 4.07 2p8iA1 THR 76 HB -0.04 0.12 0.16 -0.04 4.32 4.51 2p8iA1 THR 76 HG23 -0.02 -0.03 -0.03 -0.04 1.22 1.10 2p8iA1 LEU 77 H -0.08 0.45 -0.21 -0.55 8.37 8.00 2p8iA1 LEU 77 HA -0.05 0.05 0.54 -0.75 4.35 4.14 2p8iA1 LEU 77 HB2 -0.23 0.10 0.11 -0.04 1.64 1.58 2p8iA1 LEU 77 HB3 -0.15 -0.08 0.03 -0.04 1.64 1.40 2p8iA1 LEU 77 HG -0.05 0.17 0.07 -0.04 1.64 1.80 2p8iA1 LEU 77 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 2p8iA1 LEU 77 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.79 2p8iA1 ASN 78 H -0.23 0.35 -0.25 -0.55 8.53 7.85 2p8iA1 ASN 78 HA -0.26 0.16 0.90 -0.75 4.76 4.80 2p8iA1 ASN 78 HB2 -1.14 0.09 0.04 -0.04 2.88 1.83 2p8iA1 ASN 78 HB3 -0.66 -0.09 0.12 -0.04 2.79 2.12 2p8iA1 ASN 78 HD21 -0.99 -0.07 -0.03 -0.04 7.03 5.90 2p8iA1 ASN 78 HD22 -2.77 0.02 -0.02 -0.04 7.74 4.93 2p8iA1 HIS 79 H 0.12 0.38 -0.08 -0.55 8.41 8.29 2p8iA1 HIS 79 HA -0.04 0.01 0.29 -0.75 4.63 4.14 2p8iA1 HIS 79 HB2 0.03 -0.00 0.08 -0.04 3.26 3.32 2p8iA1 HIS 79 HB3 -0.02 0.13 0.10 -0.04 3.20 3.36 2p8iA1 HIS 79 HD2 -0.05 0.22 0.06 -0.04 6.97 7.15 2p8iA1 HIS 79 HE1 0.03 -0.16 -0.21 -0.04 7.75 7.37 2p8iA1 GLY 80 H -0.31 0.12 -0.38 -0.55 8.43 7.31 2p8iA1 GLY 80 HA2 -0.22 0.03 0.25 -0.51 4.01 3.57 2p8iA1 GLY 80 HA3 -0.13 -0.03 0.46 -0.51 4.01 3.80 2p8iA1 ALA 81 H -0.04 0.07 0.17 -0.55 8.40 8.05 2p8iA1 ALA 81 HA -0.01 0.23 0.77 -0.75 4.34 4.57 2p8iA1 ALA 81 HB3 0.04 -0.02 0.10 -0.04 1.41 1.50 2p8iA1 LEU 82 H 0.09 0.48 -0.28 -0.55 8.37 8.11 2p8iA1 LEU 82 HA 0.21 0.04 0.68 -0.75 4.35 4.53 2p8iA1 LEU 82 HB2 0.21 0.06 0.12 -0.04 1.64 1.99 2p8iA1 LEU 82 HB3 0.21 0.14 0.01 -0.04 1.64 1.96 2p8iA1 LEU 82 HG 0.12 -0.12 0.01 -0.04 1.64 1.62 2p8iA1 LEU 82 HD13 0.16 -0.02 -0.17 -0.04 0.93 0.86 2p8iA1 LEU 82 HD23 0.22 0.01 0.01 -0.04 0.89 1.09 2p8iA1 ASP 83 H 0.28 0.10 0.21 -0.55 8.40 8.45 2p8iA1 ASP 83 HA 0.27 0.30 0.72 -0.75 4.63 5.17 2p8iA1 ASP 83 HB2 0.35 -0.06 0.12 -0.04 2.71 3.08 2p8iA1 ASP 83 HB3 0.44 0.13 0.09 -0.04 2.70 3.31 2p8iA1 ILE 84 H 0.17 0.52 0.36 -0.55 8.25 8.76 2p8iA1 ILE 84 HA -0.02 0.23 1.14 -0.75 4.18 4.79 2p8iA1 ILE 84 HB -0.06 -0.10 0.11 -0.04 1.89 1.80 2p8iA1 ILE 84 HG12 0.03 -0.03 -0.13 -0.04 1.49 1.32 2p8iA1 ILE 84 HG13 0.06 0.22 -0.37 -0.04 1.21 1.09 2p8iA1 ILE 84 HG23 -0.07 -0.01 -0.29 -0.04 0.93 0.51 2p8iA1 ILE 84 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 2p8iA1 PHE 85 H -0.20 0.61 0.35 -0.55 8.34 8.56 2p8iA1 PHE 85 HA -1.22 0.24 0.94 -0.75 4.62 3.83 2p8iA1 PHE 85 HB2 -1.37 -0.00 0.10 -0.04 3.15 1.84 2p8iA1 PHE 85 HB3 -0.47 -0.01 0.26 -0.04 3.06 2.79 2p8iA1 PHE 85 HD2 -0.83 0.01 0.02 -0.04 7.28 6.44 2p8iA1 PHE 85 HE2 -0.05 -0.02 -0.05 -0.04 7.38 7.23 2p8iA1 PHE 85 HZ -0.35 -0.03 -0.06 -0.04 7.32 6.83 2p8iA1 LEU 86 H -0.51 0.87 0.47 -0.55 8.37 8.66 2p8iA1 LEU 86 HA -0.36 0.30 1.15 -0.75 4.35 4.70 2p8iA1 LEU 86 HB2 -0.05 -0.03 0.02 -0.04 1.64 1.54 2p8iA1 LEU 86 HB3 0.12 -0.03 -0.04 -0.04 1.64 1.64 2p8iA1 LEU 86 HG -0.10 0.02 -0.28 -0.04 1.64 1.23 2p8iA1 LEU 86 HD13 -0.11 0.03 -0.25 -0.04 0.93 0.56 2p8iA1 LEU 86 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.66 2p8iA1 HIS 87 H -0.33 0.55 0.38 -0.55 8.41 8.46 2p8iA1 HIS 87 HA -0.07 0.31 0.66 -0.75 4.63 4.78 2p8iA1 HIS 87 HB2 -0.26 0.18 0.01 -0.04 3.26 3.16 2p8iA1 HIS 87 HB3 -0.52 0.01 -0.21 -0.04 3.20 2.44 2p8iA1 HIS 87 HD2 -0.92 0.01 -0.19 -0.04 6.97 5.82 2p8iA1 HIS 87 HE1 -0.29 -0.11 -0.17 -0.04 7.75 7.14 2p8iA1 PRO 88 HA -1.19 0.14 0.93 -0.51 4.44 3.81 2p8iA1 PRO 88 HB2 -0.70 -0.01 -0.11 -0.04 2.28 1.41 2p8iA1 PRO 88 HB3 -1.80 0.00 0.08 -0.04 2.02 0.26 2p8iA1 PRO 88 HG2 -0.30 -0.05 0.04 -0.04 2.03 1.67 2p8iA1 PRO 88 HG3 -0.42 0.06 0.06 -0.04 2.03 1.69 2p8iA1 PRO 88 HD2 -0.13 0.29 0.32 -0.04 3.68 4.12 2p8iA1 PRO 88 HD3 -0.31 0.17 0.20 -0.04 3.65 3.66 2p8iA1 ASN 89 H -0.46 0.72 0.34 -0.55 8.53 8.58 2p8iA1 ASN 89 HA -0.09 0.08 0.83 -0.75 4.76 4.82 2p8iA1 ASN 89 HB2 -0.12 0.07 -0.06 -0.04 2.88 2.72 2p8iA1 ASN 89 HB3 -0.11 -0.03 0.20 -0.04 2.79 2.82 2p8iA1 ASN 89 HD21 -0.01 0.03 -0.05 -0.04 7.03 6.96 2p8iA1 ASN 89 HD22 0.07 0.03 -0.06 -0.04 7.74 7.73 2p8iA1 THR 90 H -0.10 0.16 0.07 -0.55 8.28 7.86 2p8iA1 THR 90 HA -0.11 0.35 1.00 -0.75 4.39 4.87 2p8iA1 THR 90 HB -0.08 0.09 0.15 -0.04 4.32 4.44 2p8iA1 THR 90 HG23 -0.16 0.03 -0.22 -0.04 1.22 0.82 2p8iA1 GLY 91 H -0.05 0.02 -0.06 -0.55 8.43 7.79 2p8iA1 GLY 91 HA2 -0.03 0.02 0.31 -0.51 4.01 3.81 2p8iA1 GLY 91 HA3 -0.03 0.26 0.76 -0.51 4.01 4.49 2p8iA1 ASP 92 H -0.03 0.05 -0.23 -0.55 8.40 7.63 2p8iA1 ASP 92 HA -0.02 0.21 0.84 -0.75 4.63 4.91 2p8iA1 ASP 92 HB2 -0.03 0.16 -0.13 -0.04 2.71 2.67 2p8iA1 ASP 92 HB3 -0.03 -0.03 0.12 -0.04 2.70 2.73 2p8iA1 ALA 93 H -0.01 0.29 0.03 -0.55 8.40 8.16 2p8iA1 ALA 93 HA 0.08 0.06 0.26 -0.75 4.34 3.98 2p8iA1 ALA 93 HB3 -0.05 0.05 0.08 -0.04 1.41 1.46 2p8iA1 LEU 94 H -0.03 0.11 -0.11 -0.55 8.37 7.80 2p8iA1 LEU 94 HA -0.05 0.11 0.39 -0.75 4.35 4.05 2p8iA1 LEU 94 HB2 -0.04 0.11 0.07 -0.04 1.64 1.74 2p8iA1 LEU 94 HB3 -0.02 -0.06 0.08 -0.04 1.64 1.59 2p8iA1 LEU 94 HG -0.01 0.01 -0.34 -0.04 1.64 1.26 2p8iA1 LEU 94 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 2p8iA1 LEU 94 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 2p8iA1 ARG 95 H -0.01 0.06 -0.17 -0.55 8.46 7.79 2p8iA1 ARG 95 HA 0.00 0.08 0.40 -0.75 4.34 4.06 2p8iA1 ARG 95 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.91 2p8iA1 ARG 95 HB3 -0.02 0.02 0.09 -0.04 1.80 1.85 2p8iA1 ARG 95 HG2 -0.02 0.01 -0.15 -0.04 1.67 1.47 2p8iA1 ARG 95 HG3 -0.01 0.02 0.02 -0.04 1.67 1.65 2p8iA1 ARG 95 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.13 2p8iA1 ARG 95 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.08 2p8iA1 ASP 96 H 0.01 0.56 -0.13 -0.55 8.40 8.29 2p8iA1 ASP 96 HA -0.04 0.03 0.33 -0.75 4.63 4.20 2p8iA1 ASP 96 HB2 -0.00 0.01 0.13 -0.04 2.71 2.80 2p8iA1 ASP 96 HB3 -0.02 0.25 0.08 -0.04 2.70 2.97 2p8iA1 HIS 97 H 0.15 0.49 -0.13 -0.55 8.41 8.38 2p8iA1 HIS 97 HA 0.03 0.09 0.48 -0.75 4.63 4.48 2p8iA1 HIS 97 HB2 -0.07 0.06 0.12 -0.04 3.26 3.33 2p8iA1 HIS 97 HB3 -0.03 -0.04 -0.08 -0.04 3.20 3.00 2p8iA1 HIS 97 HD2 0.05 -0.01 -0.08 -0.04 6.97 6.89 2p8iA1 HIS 97 HE1 -0.16 -0.08 -0.04 -0.04 7.75 7.42 2p8iA1 ARG 98 H 0.08 0.61 -0.00 -0.55 8.46 8.60 2p8iA1 ARG 98 HA 0.08 0.02 0.57 -0.75 4.34 4.26 2p8iA1 ARG 98 HB2 0.03 -0.02 0.13 -0.04 1.90 2.00 2p8iA1 ARG 98 HB3 0.03 0.00 0.10 -0.04 1.80 1.89 2p8iA1 ARG 98 HG2 0.04 0.03 -0.05 -0.04 1.67 1.65 2p8iA1 ARG 98 HG3 0.03 -0.05 0.05 -0.04 1.67 1.66 2p8iA1 ARG 98 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2p8iA1 ARG 98 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.11 2p8iA1 ASP 99 H 0.05 0.54 -0.05 -0.55 8.40 8.39 2p8iA1 ASP 99 HA 0.06 0.19 0.81 -0.75 4.63 4.93 2p8iA1 ASP 99 HB2 0.01 0.12 0.06 -0.04 2.71 2.86 2p8iA1 ASP 99 HB3 0.01 -0.03 0.08 -0.04 2.70 2.72 2p8iA1 ALA 100 H 0.05 0.30 -0.07 -0.55 8.40 8.14 2p8iA1 ALA 100 HA 0.06 0.18 0.86 -0.75 4.34 4.68 2p8iA1 ALA 100 HB3 -0.03 -0.01 0.14 -0.04 1.41 1.46 2p8iA1 ALA 101 H 0.16 0.10 -0.20 -0.55 8.40 7.92 2p8iA1 ALA 101 HA 0.16 0.17 0.75 -0.75 4.34 4.66 2p8iA1 ALA 101 HB3 0.33 0.04 0.06 -0.04 1.41 1.80 2p8iA1 VAL 102 H -0.11 0.70 0.49 -0.55 8.24 8.78 2p8iA1 VAL 102 HA 0.16 0.12 0.78 -0.75 4.13 4.43 2p8iA1 VAL 102 HB 0.05 -0.04 0.08 -0.04 2.12 2.17 2p8iA1 VAL 102 HG13 0.08 -0.01 -0.10 -0.04 0.97 0.89 2p8iA1 VAL 102 HG23 0.22 0.04 -0.18 -0.04 0.95 0.99 2p8iA1 TRP 103 H 0.27 0.23 0.08 -0.55 7.97 8.00 2p8iA1 TRP 103 HA 0.09 0.38 1.05 -0.75 4.62 5.39 2p8iA1 TRP 103 HB2 0.07 -0.05 -0.14 -0.04 3.23 3.07 2p8iA1 TRP 103 HB3 0.09 0.11 -0.47 -0.04 3.23 2.92 2p8iA1 TRP 103 HD1 0.12 0.05 -0.26 -0.04 7.22 7.09 2p8iA1 TRP 103 HE1 0.12 0.08 -0.07 -0.04 10.20 10.29 2p8iA1 TRP 103 HE3 0.08 0.10 -0.20 -0.04 7.59 7.53 2p8iA1 TRP 103 HZ2 -0.24 0.11 0.04 -0.04 7.44 7.30 2p8iA1 TRP 103 HZ3 -0.55 0.01 -0.11 -0.04 7.13 6.45 2p8iA1 TRP 103 HH2 -0.11 0.01 -0.05 -0.04 7.19 7.00 2p8iA1 ILE 104 H 0.08 0.61 0.26 -0.55 8.25 8.65 2p8iA1 ILE 104 HA -0.06 0.09 0.79 -0.75 4.18 4.25 2p8iA1 ILE 104 HB -0.19 -0.03 0.20 -0.04 1.89 1.83 2p8iA1 ILE 104 HG12 -0.13 0.02 -0.03 -0.04 1.49 1.31 2p8iA1 ILE 104 HG13 -0.09 -0.04 -0.10 -0.04 1.21 0.95 2p8iA1 ILE 104 HG23 -0.74 0.03 -0.10 -0.04 0.93 0.08 2p8iA1 ILE 104 HD13 -0.16 -0.01 -0.13 -0.04 0.88 0.54 2p8iA1 GLY 105 H -0.04 0.20 0.07 -0.55 8.43 8.10 2p8iA1 GLY 105 HA2 -0.05 0.02 0.28 -0.51 4.01 3.76 2p8iA1 GLY 105 HA3 0.11 0.16 0.80 -0.51 4.01 4.57 2p8iA1 HIS 106 H 0.24 0.26 0.06 -0.55 8.41 8.43 2p8iA1 HIS 106 HA -0.03 0.15 0.76 -0.75 4.63 4.76 2p8iA1 HIS 106 HB2 -0.07 -0.01 -0.07 -0.04 3.26 3.08 2p8iA1 HIS 106 HB3 -0.17 0.04 0.03 -0.04 3.20 3.06 2p8iA1 HIS 106 HD2 -0.04 -0.01 -0.01 -0.04 6.97 6.88 2p8iA1 HIS 106 HE1 0.06 0.01 -0.08 -0.04 7.75 7.70 2p8iA1 SER 107 H -0.21 0.11 0.07 -0.55 8.46 7.89 2p8iA1 SER 107 HA -2.12 0.10 0.52 -0.75 4.49 2.24 2p8iA1 SER 107 HB2 -0.93 0.08 0.01 -0.04 3.95 3.07 2p8iA1 SER 107 HB3 -0.56 0.01 0.00 -0.04 3.93 3.34 2p8iA1 HIS 108 H -2.36 0.22 0.15 -0.55 8.41 5.87 2p8iA1 HIS 108 HA -0.33 0.14 0.73 -0.75 4.63 4.41 2p8iA1 HIS 108 HB2 -0.11 -0.02 -0.03 -0.04 3.26 3.07 2p8iA1 HIS 108 HB3 -0.03 0.07 0.00 -0.04 3.20 3.21 2p8iA1 HIS 108 HD2 -0.45 0.10 -0.31 -0.04 6.97 6.27 2p8iA1 HIS 108 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.64 2p8iA1 GLU 109 H -0.07 0.13 0.10 -0.55 8.60 8.22 2p8iA1 GLU 109 HA 0.01 0.07 0.68 -0.75 4.29 4.29 2p8iA1 GLU 109 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.16 2p8iA1 GLU 109 HB3 -0.01 0.07 0.04 -0.04 1.99 2.04 2p8iA1 GLU 109 HG2 -0.04 0.03 0.03 -0.04 2.34 2.31 2p8iA1 GLU 109 HG3 -0.07 -0.03 0.05 -0.04 2.34 2.24 2p8iA1 LEU 110 H 0.06 0.12 0.17 -0.55 8.37 8.17 2p8iA1 LEU 110 HA 0.05 0.19 0.49 -0.75 4.35 4.33 2p8iA1 LEU 110 HB2 0.00 -0.07 -0.03 -0.04 1.64 1.50 2p8iA1 LEU 110 HB3 -0.07 0.02 -0.05 -0.04 1.64 1.50 2p8iA1 LEU 110 HG 0.11 0.05 0.05 -0.04 1.64 1.80 2p8iA1 LEU 110 HD13 -0.13 0.00 -0.05 -0.04 0.93 0.72 2p8iA1 LEU 110 HD23 -0.21 -0.01 -0.10 -0.04 0.89 0.53 2p8iA1 VAL 111 H -0.07 0.89 0.17 -0.55 8.24 8.69 2p8iA1 VAL 111 HA -0.04 0.07 0.54 -0.75 4.13 3.94 2p8iA1 VAL 111 HB -0.09 0.02 0.11 -0.04 2.12 2.11 2p8iA1 VAL 111 HG13 -0.05 -0.04 -0.05 -0.04 0.97 0.79 2p8iA1 VAL 111 HG23 -0.04 0.05 -0.24 -0.04 0.95 0.68 2p8iA1 LEU 112 H -0.04 0.40 0.06 -0.55 8.37 8.24 2p8iA1 LEU 112 HA -0.08 0.07 0.19 -0.75 4.35 3.78 2p8iA1 LEU 112 HB2 -0.03 -0.02 0.08 -0.04 1.64 1.62 2p8iA1 LEU 112 HB3 -0.04 0.00 -0.01 -0.04 1.64 1.55 2p8iA1 LEU 112 HG -0.01 0.23 0.02 -0.04 1.64 1.83 2p8iA1 LEU 112 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 2p8iA1 LEU 112 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.77 2p8iA1 SER 113 H -0.05 0.11 -0.27 -0.55 8.46 7.70 2p8iA1 SER 113 HA -0.04 0.07 0.40 -0.75 4.49 4.17 2p8iA1 SER 113 HB2 -0.03 0.04 0.00 -0.04 3.95 3.91 2p8iA1 SER 113 HB3 -0.03 0.00 0.04 -0.04 3.93 3.90 2p8iA1 ALA 114 H -0.08 0.44 -0.45 -0.55 8.40 7.77 2p8iA1 ALA 114 HA -0.07 0.07 0.39 -0.75 4.34 3.98 2p8iA1 ALA 114 HB3 -0.11 0.02 -0.19 -0.04 1.41 1.09 2p8iA1 LEU 115 H -0.11 0.55 -0.50 -0.55 8.37 7.77 2p8iA1 LEU 115 HA -0.17 0.09 0.57 -0.75 4.35 4.09 2p8iA1 LEU 115 HB2 -0.11 0.15 0.02 -0.04 1.64 1.66 2p8iA1 LEU 115 HB3 -0.17 -0.14 0.06 -0.04 1.64 1.34 2p8iA1 LEU 115 HG -0.19 0.02 -0.05 -0.04 1.64 1.39 2p8iA1 LEU 115 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 2p8iA1 LEU 115 HD23 -0.59 -0.00 -0.13 -0.04 0.89 0.13 2p8iA1 ASN 116 H -0.07 0.34 -0.49 -0.55 8.53 7.77 2p8iA1 ASN 116 HA -0.05 0.16 0.63 -0.75 4.76 4.75 2p8iA1 ASN 116 HB2 -0.04 -0.00 -0.02 -0.04 2.88 2.77 2p8iA1 ASN 116 HB3 -0.04 0.08 0.07 -0.04 2.79 2.86 2p8iA1 ASN 116 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.95 2p8iA1 ASN 116 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71