============================================================================= 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 19.575 -7.747 21.272 -99.200 -91.000 TRP 12 1.040 16.997 -16.973 5.640 -99.200 -91.000 TRP6 12 1.020 15.567 -15.491 6.798 -99.200 -91.000 HIS 13 0.900 12.017 -24.263 4.505 -99.200 -91.000 HIS 15 0.900 6.663 -21.844 3.183 -99.200 -91.000 TYR 17 0.840 1.201 -18.037 2.992 -99.200 -91.000 PHE 18 1.000 -1.095 -20.695 -4.934 -99.200 -91.000 TRP 27 1.040 1.763 -22.440 -13.691 -99.200 -91.000 TRP6 27 1.020 2.309 -24.473 -12.597 -99.200 -91.000 HIS 36 0.900 16.148 -14.235 -12.667 -99.200 -91.000 TRP 37 1.040 15.520 -16.804 -8.737 -99.200 -91.000 TRP6 37 1.020 17.212 -15.801 -7.495 -99.200 -91.000 PHE 46 1.000 0.451 -23.549 -8.127 -99.200 -91.000 HIS 47 0.900 2.071 -28.115 -1.036 -99.200 -91.000 HIS 54 0.900 2.975 -22.656 5.087 -99.200 -91.000 TRP 56 1.040 -5.685 -22.624 -2.040 -99.200 -91.000 TRP6 56 1.020 -6.680 -22.738 -4.191 -99.200 -91.000 TYR 58 0.840 4.984 -20.944 -5.665 -99.200 -91.000 PHE 62 1.000 15.659 -18.265 0.638 -99.200 -91.000 PHE 67 1.000 17.215 -12.899 3.693 -99.200 -91.000 TRP 73 1.040 14.148 -11.758 -9.366 -99.200 -91.000 TRP6 73 1.020 12.421 -13.378 -9.350 -99.200 -91.000 HIS 78 0.900 5.259 -8.772 -3.428 -99.200 -91.000 PHE 84 1.000 5.811 -17.965 7.130 -99.200 -91.000 HIS 86 0.900 10.154 -20.701 8.401 -99.200 -91.000 HIS 96 0.900 6.936 -22.199 10.782 -99.200 -91.000 TRP 102 1.040 4.274 -12.179 7.554 -99.200 -91.000 TRP6 102 1.020 3.057 -13.979 6.660 -99.200 -91.000 HIS 105 0.900 -1.227 -6.849 1.781 -99.200 -91.000 HIS 107 0.900 -2.028 -13.875 4.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p8iB1 GLY 0 HA2 0.02 -0.01 0.04 -0.51 4.01 3.55 2p8iB1 GLY 0 HA3 0.03 -0.03 0.04 -0.51 4.01 3.54 2p8iB1 THR 2 HA 0.09 -0.11 0.14 -0.75 4.39 3.76 2p8iB1 THR 2 HB -0.00 -0.04 0.12 -0.04 4.32 4.35 2p8iB1 THR 2 HG23 0.04 0.01 -0.16 -0.04 1.22 1.07 2p8iB1 PHE 3 H 0.34 0.04 0.09 -0.55 8.34 8.26 2p8iB1 PHE 3 HA -0.00 0.07 0.39 -0.75 4.62 4.33 2p8iB1 PHE 3 HB2 -0.00 -0.04 0.12 -0.04 3.15 3.19 2p8iB1 PHE 3 HB3 -0.00 0.02 -0.02 -0.04 3.06 3.02 2p8iB1 PHE 3 HD2 0.00 -0.00 0.03 -0.04 7.28 7.27 2p8iB1 PHE 3 HE2 0.01 -0.00 0.00 -0.04 7.38 7.35 2p8iB1 PHE 3 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.28 2p8iB1 ARG 4 H 0.03 0.17 0.22 -0.55 8.46 8.33 2p8iB1 ARG 4 HA 0.04 0.17 0.97 -0.75 4.34 4.76 2p8iB1 ARG 4 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.88 2p8iB1 ARG 4 HB3 -0.02 0.02 0.05 -0.04 1.80 1.81 2p8iB1 ARG 4 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.58 2p8iB1 ARG 4 HG3 -0.02 0.17 -0.23 -0.04 1.67 1.54 2p8iB1 ARG 4 HD2 -0.05 -0.04 -0.01 -0.04 3.22 3.08 2p8iB1 ARG 4 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.11 2p8iB1 ASP 5 H 0.02 0.14 0.16 -0.55 8.40 8.16 2p8iB1 ASP 5 HA 0.03 0.19 0.73 -0.75 4.63 4.82 2p8iB1 ASP 5 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 2p8iB1 ASP 5 HB3 0.01 -0.10 0.11 -0.04 2.70 2.68 2p8iB1 THR 6 H 0.01 0.18 0.17 -0.55 8.28 8.10 2p8iB1 THR 6 HA -0.02 0.14 0.29 -0.75 4.39 4.05 2p8iB1 THR 6 HB 0.00 0.03 0.10 -0.04 4.32 4.41 2p8iB1 THR 6 HG23 0.01 0.02 0.06 -0.04 1.22 1.28 2p8iB1 SER 7 H -0.01 0.01 -0.30 -0.55 8.46 7.61 2p8iB1 SER 7 HA -0.02 0.13 0.50 -0.75 4.49 4.35 2p8iB1 SER 7 HB2 -0.01 0.05 0.06 -0.04 3.95 4.01 2p8iB1 SER 7 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.93 2p8iB1 ALA 8 H -0.04 0.46 -0.33 -0.55 8.40 7.94 2p8iB1 ALA 8 HA -0.06 0.07 0.54 -0.75 4.34 4.14 2p8iB1 ALA 8 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.37 2p8iB1 ILE 9 H -0.10 0.50 -0.35 -0.55 8.25 7.75 2p8iB1 ILE 9 HA -0.26 0.09 0.63 -0.75 4.18 3.89 2p8iB1 ILE 9 HB -0.16 0.08 0.19 -0.04 1.89 1.97 2p8iB1 ILE 9 HG12 -0.40 -0.02 -0.08 -0.04 1.49 0.95 2p8iB1 ILE 9 HG13 -0.18 -0.04 -0.04 -0.04 1.21 0.92 2p8iB1 ILE 9 HG23 -0.72 -0.07 -0.09 -0.04 0.93 0.01 2p8iB1 ILE 9 HD13 -0.17 -0.01 0.01 -0.04 0.88 0.68 2p8iB1 ALA 10 H -0.20 0.64 0.44 -0.55 8.40 8.74 2p8iB1 ALA 10 HA -0.08 0.11 0.59 -0.75 4.34 4.20 2p8iB1 ALA 10 HB3 -0.10 -0.01 0.09 -0.04 1.41 1.35 2p8iB1 SER 11 H -0.31 0.31 0.27 -0.55 8.46 8.17 2p8iB1 SER 11 HA -0.08 -0.03 0.61 -0.75 4.49 4.24 2p8iB1 SER 11 HB2 -0.10 0.11 0.18 -0.04 3.95 4.10 2p8iB1 SER 11 HB3 -0.08 0.13 -0.15 -0.04 3.93 3.80 2p8iB1 TRP 12 H -0.22 0.71 0.38 -0.55 7.97 8.29 2p8iB1 TRP 12 HA -0.45 0.19 1.01 -0.75 4.62 4.62 2p8iB1 TRP 12 HB2 -1.55 -0.05 -0.08 -0.04 3.23 1.51 2p8iB1 TRP 12 HB3 -0.67 0.10 -0.13 -0.04 3.23 2.49 2p8iB1 TRP 12 HD1 -0.12 -0.11 -0.39 -0.04 7.22 6.56 2p8iB1 TRP 12 HE1 -0.33 -0.01 -0.08 -0.04 10.20 9.74 2p8iB1 TRP 12 HE3 -0.13 0.09 -0.28 -0.04 7.59 7.24 2p8iB1 TRP 12 HZ2 -0.50 -0.01 -0.05 -0.04 7.44 6.84 2p8iB1 TRP 12 HZ3 -0.02 0.10 -0.21 -0.04 7.13 6.96 2p8iB1 TRP 12 HH2 -0.09 0.05 -0.06 -0.04 7.19 7.05 2p8iB1 HIS 13 H -0.45 0.64 0.33 -0.55 8.41 8.39 2p8iB1 HIS 13 HA -0.26 0.27 1.01 -0.75 4.63 4.90 2p8iB1 HIS 13 HB2 -0.67 0.00 0.09 -0.04 3.26 2.64 2p8iB1 HIS 13 HB3 -0.27 0.04 -0.02 -0.04 3.20 2.91 2p8iB1 HIS 13 HD2 0.33 0.00 -0.08 -0.04 6.97 7.18 2p8iB1 HIS 13 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.61 2p8iB1 ALA 14 H -0.05 0.68 0.40 -0.55 8.40 8.88 2p8iB1 ALA 14 HA -0.17 0.36 0.90 -0.75 4.34 4.67 2p8iB1 ALA 14 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.35 2p8iB1 HIS 15 H -0.08 0.72 0.30 -0.55 8.41 8.81 2p8iB1 HIS 15 HA -0.05 0.33 1.01 -0.75 4.63 5.16 2p8iB1 HIS 15 HB2 0.05 -0.04 0.13 -0.04 3.26 3.36 2p8iB1 HIS 15 HB3 0.07 0.03 -0.08 -0.04 3.20 3.18 2p8iB1 HIS 15 HD2 -0.09 -0.03 -0.24 -0.04 6.97 6.57 2p8iB1 HIS 15 HE1 0.39 -0.03 -0.15 -0.04 7.75 7.91 2p8iB1 VAL 16 H -0.26 0.48 0.29 -0.55 8.24 8.19 2p8iB1 VAL 16 HA -0.02 0.16 0.81 -0.75 4.13 4.33 2p8iB1 VAL 16 HB -1.23 -0.10 0.16 -0.04 2.12 0.91 2p8iB1 VAL 16 HG13 0.06 0.03 -0.14 -0.04 0.97 0.88 2p8iB1 VAL 16 HG23 -0.15 0.00 -0.05 -0.04 0.95 0.70 2p8iB1 TYR 17 H 0.25 0.70 0.41 -0.55 8.29 9.09 2p8iB1 TYR 17 HA 0.08 0.35 0.95 -0.75 4.56 5.19 2p8iB1 TYR 17 HB2 0.09 0.09 0.12 -0.04 3.06 3.32 2p8iB1 TYR 17 HB3 -0.05 -0.02 -0.04 -0.04 2.98 2.83 2p8iB1 TYR 17 HD2 -0.24 -0.01 -0.29 -0.04 7.15 6.57 2p8iB1 TYR 17 HE2 0.07 -0.05 -0.09 -0.04 6.85 6.74 2p8iB1 PHE 18 H -0.10 0.80 0.30 -0.55 8.34 8.79 2p8iB1 PHE 18 HA 0.04 0.01 0.54 -0.75 4.62 4.46 2p8iB1 PHE 18 HB2 0.11 -0.17 -0.09 -0.04 3.15 2.96 2p8iB1 PHE 18 HB3 0.16 0.13 -0.36 -0.04 3.06 2.95 2p8iB1 PHE 18 HD2 0.19 0.05 -0.38 -0.04 7.28 7.10 2p8iB1 PHE 18 HE2 0.19 -0.08 -0.30 -0.04 7.38 7.15 2p8iB1 PHE 18 HZ -1.11 -0.05 -0.36 -0.04 7.32 5.76 2p8iB1 ASP 19 H 0.05 0.04 0.09 -0.55 8.40 8.03 2p8iB1 ASP 19 HA -1.65 0.28 0.45 -0.75 4.63 2.96 2p8iB1 ASP 19 HB2 -0.73 -0.06 0.22 -0.04 2.71 2.09 2p8iB1 ASP 19 HB3 -0.48 0.27 -0.07 -0.04 2.70 2.38 2p8iB1 ALA 20 H -1.02 0.24 0.16 -0.55 8.40 7.23 2p8iB1 ALA 20 HA -0.14 0.10 0.36 -0.75 4.34 3.91 2p8iB1 ALA 20 HB3 -0.09 0.04 0.15 -0.04 1.41 1.46 2p8iB1 SER 21 H -0.17 0.10 -0.14 -0.55 8.46 7.70 2p8iB1 SER 21 HA 0.00 0.11 0.35 -0.75 4.49 4.20 2p8iB1 SER 21 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 2p8iB1 SER 21 HB3 -0.05 0.00 0.09 -0.04 3.93 3.93 2p8iB1 SER 22 H 0.03 0.22 -0.37 -0.55 8.46 7.79 2p8iB1 SER 22 HA 0.09 0.19 0.86 -0.75 4.49 4.87 2p8iB1 SER 22 HB2 0.15 0.03 0.16 -0.04 3.95 4.24 2p8iB1 SER 22 HB3 0.08 0.08 -0.03 -0.04 3.93 4.02 2p8iB1 ARG 23 H 0.18 0.40 -0.18 -0.55 8.46 8.31 2p8iB1 ARG 23 HA 0.38 0.07 0.23 -0.75 4.34 4.26 2p8iB1 ARG 23 HB2 0.54 0.09 0.06 -0.04 1.90 2.55 2p8iB1 ARG 23 HB3 0.30 0.04 0.14 -0.04 1.80 2.23 2p8iB1 ARG 23 HG2 0.52 -0.07 -0.18 -0.04 1.67 1.90 2p8iB1 ARG 23 HG3 0.80 0.02 -0.07 -0.04 1.67 2.39 2p8iB1 ARG 23 HD2 0.37 0.03 -0.01 -0.04 3.22 3.57 2p8iB1 ARG 23 HD3 0.20 -0.02 -0.07 -0.04 3.22 3.29 2p8iB1 ASP 24 H 0.16 0.19 -0.11 -0.55 8.40 8.09 2p8iB1 ASP 24 HA 0.17 0.07 0.42 -0.75 4.63 4.53 2p8iB1 ASP 24 HB2 0.09 0.02 0.07 -0.04 2.71 2.85 2p8iB1 ASP 24 HB3 0.09 0.03 0.01 -0.04 2.70 2.79 2p8iB1 ALA 25 H 0.12 0.12 -0.29 -0.55 8.40 7.80 2p8iB1 ALA 25 HA 0.09 0.04 0.44 -0.75 4.34 4.16 2p8iB1 ALA 25 HB3 0.08 0.05 0.07 -0.04 1.41 1.57 2p8iB1 ALA 26 H 0.12 0.52 -0.19 -0.55 8.40 8.31 2p8iB1 ALA 26 HA 0.16 0.06 0.40 -0.75 4.34 4.20 2p8iB1 ALA 26 HB3 -0.23 0.04 -0.02 -0.04 1.41 1.15 2p8iB1 TRP 27 H 0.30 0.52 -0.20 -0.55 7.97 8.05 2p8iB1 TRP 27 HA -0.30 0.01 0.37 -0.75 4.62 3.95 2p8iB1 TRP 27 HB2 -0.28 0.04 0.08 -0.04 3.23 3.02 2p8iB1 TRP 27 HB3 -0.09 0.10 0.17 -0.04 3.23 3.37 2p8iB1 TRP 27 HD1 -0.10 0.03 -0.14 -0.04 7.22 6.97 2p8iB1 TRP 27 HE1 -0.11 0.00 -0.05 -0.04 10.20 10.00 2p8iB1 TRP 27 HE3 -2.29 0.02 -0.03 -0.04 7.59 5.25 2p8iB1 TRP 27 HZ2 -0.15 0.01 -0.02 -0.04 7.44 7.24 2p8iB1 TRP 27 HZ3 -0.62 -0.02 0.00 -0.04 7.13 6.46 2p8iB1 TRP 27 HH2 -0.20 0.01 -0.01 -0.04 7.19 6.95 2p8iB1 THR 28 H 0.16 0.55 -0.10 -0.55 8.28 8.34 2p8iB1 THR 28 HA -0.02 -0.03 0.37 -0.75 4.39 3.95 2p8iB1 THR 28 HB 0.07 0.11 0.17 -0.04 4.32 4.63 2p8iB1 THR 28 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.15 2p8iB1 LEU 29 H 0.06 0.56 -0.17 -0.55 8.37 8.28 2p8iB1 LEU 29 HA 0.08 0.02 0.49 -0.75 4.35 4.18 2p8iB1 LEU 29 HB2 0.08 0.06 0.09 -0.04 1.64 1.83 2p8iB1 LEU 29 HB3 0.17 0.11 0.11 -0.04 1.64 1.99 2p8iB1 LEU 29 HG 0.22 -0.07 -0.26 -0.04 1.64 1.49 2p8iB1 LEU 29 HD13 0.07 0.01 -0.02 -0.04 0.93 0.94 2p8iB1 LEU 29 HD23 0.12 0.01 -0.04 -0.04 0.89 0.94 2p8iB1 ARG 30 H -0.08 0.59 -0.22 -0.55 8.46 8.20 2p8iB1 ARG 30 HA -0.12 0.01 0.42 -0.75 4.34 3.89 2p8iB1 ARG 30 HB2 -0.77 0.10 0.10 -0.04 1.90 1.29 2p8iB1 ARG 30 HB3 -0.85 0.13 0.19 -0.04 1.80 1.22 2p8iB1 ARG 30 HG2 -0.56 -0.09 -0.08 -0.04 1.67 0.89 2p8iB1 ARG 30 HG3 -0.84 0.00 -0.02 -0.04 1.67 0.77 2p8iB1 ARG 30 HD2 -0.57 -0.00 -0.06 -0.04 3.22 2.55 2p8iB1 ARG 30 HD3 -1.42 0.01 -0.02 -0.04 3.22 1.75 2p8iB1 GLU 31 H -0.41 0.56 -0.15 -0.55 8.60 8.05 2p8iB1 GLU 31 HA -0.29 0.00 0.34 -0.75 4.29 3.58 2p8iB1 GLU 31 HB2 -0.17 0.00 0.13 -0.04 2.09 2.01 2p8iB1 GLU 31 HB3 -0.13 0.00 0.04 -0.04 1.99 1.85 2p8iB1 GLU 31 HG2 -1.05 0.18 0.04 -0.04 2.34 1.47 2p8iB1 GLU 31 HG3 -0.23 0.00 -0.02 -0.04 2.34 2.04 2p8iB1 GLN 32 H 0.00 0.49 -0.21 -0.55 8.47 8.20 2p8iB1 GLN 32 HA 0.11 0.03 0.52 -0.75 4.36 4.26 2p8iB1 GLN 32 HB2 0.21 0.13 0.17 -0.04 2.15 2.62 2p8iB1 GLN 32 HB3 0.42 -0.01 -0.00 -0.04 2.02 2.39 2p8iB1 GLN 32 HG2 0.07 0.07 0.03 -0.04 2.40 2.53 2p8iB1 GLN 32 HG3 0.12 0.01 0.01 -0.04 2.39 2.49 2p8iB1 GLN 32 HE21 0.14 -0.01 0.00 -0.04 6.97 7.06 2p8iB1 GLN 32 HE22 0.25 0.03 0.01 -0.04 7.69 7.94 2p8iB1 ILE 33 H 0.14 0.60 -0.16 -0.55 8.25 8.28 2p8iB1 ILE 33 HA 0.27 0.05 0.40 -0.75 4.18 4.15 2p8iB1 ILE 33 HB 0.05 0.10 0.13 -0.04 1.89 2.13 2p8iB1 ILE 33 HG12 0.14 -0.04 -0.06 -0.04 1.49 1.48 2p8iB1 ILE 33 HG13 0.37 0.15 -0.00 -0.04 1.21 1.69 2p8iB1 ILE 33 HG23 -0.10 -0.02 -0.18 -0.04 0.93 0.59 2p8iB1 ILE 33 HD13 0.21 -0.02 -0.15 -0.04 0.88 0.88 2p8iB1 GLU 34 H -0.03 0.58 -0.14 -0.55 8.60 8.46 2p8iB1 GLU 34 HA -0.01 0.00 0.34 -0.75 4.29 3.87 2p8iB1 GLU 34 HB2 -0.09 0.12 0.17 -0.04 2.09 2.24 2p8iB1 GLU 34 HB3 -0.06 0.00 -0.03 -0.04 1.99 1.85 2p8iB1 GLU 34 HG2 -0.10 -0.05 0.01 -0.04 2.34 2.17 2p8iB1 GLU 34 HG3 -0.17 0.18 0.04 -0.04 2.34 2.35 2p8iB1 ALA 35 H 0.01 0.55 -0.17 -0.55 8.40 8.24 2p8iB1 ALA 35 HA -0.03 -0.00 0.35 -0.75 4.34 3.90 2p8iB1 ALA 35 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 2p8iB1 HIS 36 H 0.08 0.47 -0.31 -0.55 8.41 8.10 2p8iB1 HIS 36 HA -0.32 0.06 0.34 -0.75 4.63 3.95 2p8iB1 HIS 36 HB2 -0.12 0.08 0.09 -0.04 3.26 3.27 2p8iB1 HIS 36 HB3 -0.61 -0.01 0.00 -0.04 3.20 2.54 2p8iB1 HIS 36 HD2 -2.64 -0.02 -0.10 -0.04 6.97 4.16 2p8iB1 HIS 36 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.67 2p8iB1 TRP 37 H 0.06 0.42 -0.19 -0.55 7.97 7.71 2p8iB1 TRP 37 HA -0.18 0.20 0.78 -0.75 4.62 4.67 2p8iB1 TRP 37 HB2 -0.19 0.16 0.03 -0.04 3.23 3.20 2p8iB1 TRP 37 HB3 -0.18 -0.15 0.06 -0.04 3.23 2.92 2p8iB1 TRP 37 HD1 -0.54 0.04 0.03 -0.04 7.22 6.71 2p8iB1 TRP 37 HE1 -3.28 0.01 -0.12 -0.04 10.20 6.77 2p8iB1 TRP 37 HE3 -0.20 -0.04 -0.05 -0.04 7.59 7.26 2p8iB1 TRP 37 HZ2 -0.88 0.03 -0.09 -0.04 7.44 6.46 2p8iB1 TRP 37 HZ3 -0.18 -0.06 -0.05 -0.04 7.13 6.81 2p8iB1 TRP 37 HH2 -0.21 -0.09 -0.42 -0.04 7.19 6.44 2p8iB1 SER 38 H -0.06 0.26 -0.14 -0.55 8.46 7.97 2p8iB1 SER 38 HA 0.02 -0.03 0.42 -0.75 4.49 4.15 2p8iB1 SER 38 HB2 -0.02 -0.07 0.12 -0.04 3.95 3.95 2p8iB1 SER 38 HB3 -0.04 0.24 0.17 -0.04 3.93 4.26 2p8iB1 GLY 39 H 0.02 0.13 0.28 -0.55 8.43 8.31 2p8iB1 GLY 39 HA2 0.02 -0.02 0.39 -0.51 4.01 3.89 2p8iB1 GLY 39 HA3 0.00 0.10 0.45 -0.51 4.01 4.05 2p8iB1 LYS 40 H 0.09 0.58 -0.20 -0.55 8.42 8.33 2p8iB1 LYS 40 HA 0.09 0.13 0.85 -0.75 4.32 4.64 2p8iB1 LYS 40 HB2 0.34 0.15 0.02 -0.04 1.87 2.34 2p8iB1 LYS 40 HB3 0.31 -0.13 0.09 -0.04 1.79 2.01 2p8iB1 LYS 40 HG2 0.06 -0.05 -0.05 -0.04 1.46 1.38 2p8iB1 LYS 40 HG3 0.01 0.14 -0.24 -0.04 1.46 1.33 2p8iB1 LYS 40 HD2 -0.22 0.11 0.01 -0.04 1.69 1.54 2p8iB1 LYS 40 HD3 0.18 -0.09 -0.01 -0.04 1.68 1.72 2p8iB1 LYS 40 HE2 -0.06 -0.06 -0.01 -0.04 2.99 2.81 2p8iB1 LYS 40 HE3 -0.18 0.05 -0.01 -0.04 2.99 2.80 2p8iB1 LEU 41 H 0.07 0.24 0.15 -0.55 8.37 8.28 2p8iB1 LEU 41 HA 0.10 0.13 0.64 -0.75 4.35 4.47 2p8iB1 LEU 41 HB2 0.04 0.03 0.02 -0.04 1.64 1.69 2p8iB1 LEU 41 HB3 -0.05 0.04 -0.13 -0.04 1.64 1.46 2p8iB1 LEU 41 HG 0.03 0.03 -0.11 -0.04 1.64 1.56 2p8iB1 LEU 41 HD13 -0.02 -0.02 -0.43 -0.04 0.93 0.41 2p8iB1 LEU 41 HD23 -0.48 -0.01 -0.15 -0.04 0.89 0.21 2p8iB1 GLN 42 H 0.07 0.61 0.35 -0.55 8.47 8.95 2p8iB1 GLN 42 HA 0.03 0.12 0.87 -0.75 4.36 4.63 2p8iB1 GLN 42 HB2 0.03 -0.06 0.21 -0.04 2.15 2.29 2p8iB1 GLN 42 HB3 0.03 0.03 0.01 -0.04 2.02 2.05 2p8iB1 GLN 42 HG2 0.04 0.03 -0.01 -0.04 2.40 2.42 2p8iB1 GLN 42 HG3 0.05 -0.02 -0.11 -0.04 2.39 2.27 2p8iB1 GLN 42 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 2p8iB1 GLN 42 HE22 0.04 0.02 -0.02 -0.04 7.69 7.68 2p8iB1 LEU 43 H 0.01 0.19 0.16 -0.55 8.37 8.19 2p8iB1 LEU 43 HA 0.03 0.28 1.01 -0.75 4.35 4.91 2p8iB1 LEU 43 HB2 -0.01 -0.03 -0.03 -0.04 1.64 1.53 2p8iB1 LEU 43 HB3 -0.01 -0.05 0.15 -0.04 1.64 1.69 2p8iB1 LEU 43 HG -0.05 0.19 -0.15 -0.04 1.64 1.58 2p8iB1 LEU 43 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2p8iB1 LEU 43 HD23 -0.12 -0.03 -0.05 -0.04 0.89 0.65 2p8iB1 GLY 44 H 0.08 0.62 0.32 -0.55 8.43 8.91 2p8iB1 GLY 44 HA2 0.06 0.09 0.49 -0.51 4.01 4.13 2p8iB1 GLY 44 HA3 0.10 -0.04 0.39 -0.51 4.01 3.95 2p8iB1 ARG 45 H 0.04 0.07 0.16 -0.55 8.46 8.17 2p8iB1 ARG 45 HA 0.03 0.10 0.46 -0.75 4.34 4.18 2p8iB1 ARG 45 HB2 -0.21 -0.03 0.08 -0.04 1.90 1.70 2p8iB1 ARG 45 HB3 -0.14 0.06 -0.04 -0.04 1.80 1.64 2p8iB1 ARG 45 HG2 0.01 0.02 0.02 -0.04 1.67 1.69 2p8iB1 ARG 45 HG3 0.02 0.04 0.03 -0.04 1.67 1.72 2p8iB1 ARG 45 HD2 0.04 0.03 0.01 -0.04 3.22 3.27 2p8iB1 ARG 45 HD3 0.04 -0.08 0.07 -0.04 3.22 3.21 2p8iB1 PHE 46 H 0.21 0.12 0.13 -0.55 8.34 8.24 2p8iB1 PHE 46 HA 0.27 0.15 0.56 -0.75 4.62 4.84 2p8iB1 PHE 46 HB2 0.24 0.01 0.10 -0.04 3.15 3.46 2p8iB1 PHE 46 HB3 0.23 -0.04 0.19 -0.04 3.06 3.40 2p8iB1 PHE 46 HD2 0.09 -0.01 -0.10 -0.04 7.28 7.22 2p8iB1 PHE 46 HE2 0.10 -0.01 -0.23 -0.04 7.38 7.20 2p8iB1 PHE 46 HZ -0.08 0.06 -0.07 -0.04 7.32 7.19 2p8iB1 HIS 47 H 0.16 0.76 0.34 -0.55 8.41 9.13 2p8iB1 HIS 47 HA -0.00 0.04 0.60 -0.75 4.63 4.51 2p8iB1 HIS 47 HB2 -0.01 0.04 0.36 -0.04 3.26 3.61 2p8iB1 HIS 47 HB3 -0.06 0.02 0.08 -0.04 3.20 3.19 2p8iB1 HIS 47 HD2 0.16 0.06 -0.01 -0.04 6.97 7.13 2p8iB1 HIS 47 HE1 0.08 -0.03 -0.04 -0.04 7.75 7.72 2p8iB1 GLU 48 H -0.17 0.21 0.11 -0.55 8.60 8.20 2p8iB1 GLU 48 HA -0.84 0.18 0.73 -0.75 4.29 3.60 2p8iB1 GLU 48 HB2 -0.40 0.01 0.13 -0.04 2.09 1.78 2p8iB1 GLU 48 HB3 -1.05 -0.02 0.14 -0.04 1.99 1.02 2p8iB1 GLU 48 HG2 0.19 0.01 -0.20 -0.04 2.34 2.31 2p8iB1 GLU 48 HG3 0.11 0.10 -0.19 -0.04 2.34 2.31 2p8iB1 ARG 49 H -0.46 0.32 -0.46 -0.55 8.46 7.32 2p8iB1 ARG 49 HA -0.64 0.00 0.36 -0.75 4.34 3.30 2p8iB1 ARG 49 HB2 -0.16 0.00 0.11 -0.04 1.90 1.82 2p8iB1 ARG 49 HB3 -0.31 0.00 -0.16 -0.04 1.80 1.29 2p8iB1 ARG 49 HG2 -0.12 0.00 -0.26 -0.04 1.67 1.25 2p8iB1 ARG 49 HG3 -0.10 0.37 -0.60 -0.04 1.67 1.30 2p8iB1 ARG 49 HD2 -0.05 0.09 -0.03 -0.04 3.22 3.18 2p8iB1 ARG 49 HD3 -0.07 0.00 -0.05 -0.04 3.22 3.06 2p8iB1 PRO 50 HA -0.01 0.09 0.49 -0.51 4.44 4.49 2p8iB1 PRO 50 HB2 -0.00 -0.06 0.05 -0.04 2.28 2.23 2p8iB1 PRO 50 HB3 -0.01 0.23 0.16 -0.04 2.02 2.36 2p8iB1 PRO 50 HG2 0.07 0.00 0.06 -0.04 2.03 2.11 2p8iB1 PRO 50 HG3 0.12 0.19 -0.21 -0.04 2.03 2.09 2p8iB1 PRO 50 HD2 0.03 0.07 0.17 -0.04 3.68 3.91 2p8iB1 PRO 50 HD3 0.24 0.08 0.10 -0.04 3.65 4.03 2p8iB1 VAL 51 H -0.01 0.20 0.19 -0.55 8.24 8.06 2p8iB1 VAL 51 HA -0.05 0.17 0.77 -0.75 4.13 4.27 2p8iB1 VAL 51 HB -0.13 -0.04 0.04 -0.04 2.12 1.94 2p8iB1 VAL 51 HG13 -0.16 0.04 -0.20 -0.04 0.97 0.61 2p8iB1 VAL 51 HG23 -0.28 -0.01 -0.08 -0.04 0.95 0.55 2p8iB1 GLY 52 H -0.04 0.13 0.09 -0.55 8.43 8.05 2p8iB1 GLY 52 HA2 -0.06 0.06 0.31 -0.51 4.01 3.81 2p8iB1 GLY 52 HA3 -0.06 0.05 0.27 -0.51 4.01 3.76 2p8iB1 PRO 53 HA -0.17 0.23 0.58 -0.51 4.44 4.57 2p8iB1 PRO 53 HB2 -0.24 -0.06 -0.04 -0.04 2.28 1.90 2p8iB1 PRO 53 HB3 -0.30 0.02 -0.04 -0.04 2.02 1.65 2p8iB1 PRO 53 HG2 -0.85 0.06 -0.11 -0.04 2.03 1.10 2p8iB1 PRO 53 HG3 -0.39 -0.01 -0.03 -0.04 2.03 1.56 2p8iB1 PRO 53 HD2 -0.40 0.13 0.16 -0.04 3.68 3.53 2p8iB1 PRO 53 HD3 -0.20 0.05 0.10 -0.04 3.65 3.57 2p8iB1 HIS 54 H -0.24 0.59 -0.28 -0.55 8.41 7.94 2p8iB1 HIS 54 HA 0.00 0.10 0.49 -0.75 4.63 4.47 2p8iB1 HIS 54 HB2 -0.11 -0.05 0.13 -0.04 3.26 3.19 2p8iB1 HIS 54 HB3 -0.26 0.04 -0.05 -0.04 3.20 2.88 2p8iB1 HIS 54 HD2 -0.05 0.05 -0.04 -0.04 6.97 6.88 2p8iB1 HIS 54 HE1 -0.12 0.01 -0.13 -0.04 7.75 7.46 2p8iB1 PRO 55 HA -0.04 0.15 0.39 -0.51 4.44 4.42 2p8iB1 PRO 55 HB2 0.00 -0.01 0.09 -0.04 2.28 2.32 2p8iB1 PRO 55 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 2p8iB1 PRO 55 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 2p8iB1 PRO 55 HG3 0.12 0.22 -0.05 -0.04 2.03 2.28 2p8iB1 PRO 55 HD2 0.05 0.07 0.14 -0.04 3.68 3.90 2p8iB1 PRO 55 HD3 0.06 0.16 0.30 -0.04 3.65 4.12 2p8iB1 TRP 57 HA -0.37 0.02 0.03 -0.75 4.62 3.53 2p8iB1 TRP 57 HB2 -1.39 -0.06 -0.27 -0.04 3.23 1.47 2p8iB1 TRP 57 HB3 -1.09 0.16 0.06 -0.04 3.23 2.32 2p8iB1 TRP 57 HD1 -0.22 0.05 -0.15 -0.04 7.22 6.86 2p8iB1 TRP 57 HE1 -0.08 0.02 -0.00 -0.04 10.20 10.10 2p8iB1 TRP 57 HE3 0.07 0.04 -0.23 -0.04 7.59 7.42 2p8iB1 TRP 57 HZ2 -0.01 0.01 0.04 -0.04 7.44 7.45 2p8iB1 TRP 57 HZ3 0.17 0.00 -0.10 -0.04 7.13 7.16 2p8iB1 TRP 57 HH2 0.05 0.00 0.03 -0.04 7.19 7.23 2p8iB1 SER 58 H -0.09 0.48 0.33 -0.55 8.46 8.63 2p8iB1 SER 58 HA 0.25 0.44 0.98 -0.75 4.49 5.40 2p8iB1 SER 58 HB2 0.21 -0.03 -0.04 -0.04 3.95 4.05 2p8iB1 SER 58 HB3 -0.08 0.07 -0.43 -0.04 3.93 3.46 2p8iB1 TYR 59 H 0.02 0.45 0.34 -0.55 8.29 8.55 2p8iB1 TYR 59 HA 0.31 0.16 0.29 -0.75 4.56 4.57 2p8iB1 TYR 59 HB2 0.17 0.03 -0.04 -0.04 3.06 3.18 2p8iB1 TYR 59 HB3 0.28 0.01 0.15 -0.04 2.98 3.38 2p8iB1 TYR 59 HD2 0.19 0.01 -0.28 -0.04 7.15 7.03 2p8iB1 TYR 59 HE2 0.07 -0.02 -0.14 -0.04 6.85 6.72 2p8iB1 GLN 60 H 0.25 0.12 0.16 -0.55 8.47 8.46 2p8iB1 GLN 60 HA -0.28 0.36 0.85 -0.75 4.36 4.54 2p8iB1 GLN 60 HB2 0.05 0.00 -0.01 -0.04 2.15 2.15 2p8iB1 GLN 60 HB3 0.03 -0.12 0.11 -0.04 2.02 2.00 2p8iB1 GLN 60 HG2 -0.29 -0.03 -0.45 -0.04 2.40 1.59 2p8iB1 GLN 60 HG3 -0.67 0.11 -0.04 -0.04 2.39 1.75 2p8iB1 GLN 60 HE21 0.03 -0.02 -0.07 -0.04 6.97 6.86 2p8iB1 GLN 60 HE22 0.24 0.04 -0.09 -0.04 7.69 7.84 2p8iB1 LEU 61 H -0.19 0.86 0.47 -0.55 8.37 8.96 2p8iB1 LEU 61 HA 0.01 0.30 1.00 -0.75 4.35 4.90 2p8iB1 LEU 61 HB2 0.03 -0.10 0.10 -0.04 1.64 1.63 2p8iB1 LEU 61 HB3 -0.05 0.01 -0.03 -0.04 1.64 1.53 2p8iB1 LEU 61 HG -0.02 0.01 -0.16 -0.04 1.64 1.43 2p8iB1 LEU 61 HD13 -0.18 -0.00 -0.12 -0.04 0.93 0.58 2p8iB1 LEU 61 HD23 0.08 0.04 -0.18 -0.04 0.89 0.79 2p8iB1 ALA 62 H 0.04 0.60 0.35 -0.55 8.40 8.84 2p8iB1 ALA 62 HA 0.06 0.32 1.18 -0.75 4.34 5.14 2p8iB1 ALA 62 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.43 2p8iB1 PHE 63 H -0.22 0.64 0.38 -0.55 8.34 8.59 2p8iB1 PHE 63 HA 0.04 0.12 0.80 -0.75 4.62 4.83 2p8iB1 PHE 63 HB2 -0.01 -0.03 0.13 -0.04 3.15 3.19 2p8iB1 PHE 63 HB3 -0.06 0.09 -0.19 -0.04 3.06 2.86 2p8iB1 PHE 63 HD2 -0.04 0.02 -0.42 -0.04 7.28 6.80 2p8iB1 PHE 63 HE2 -0.21 -0.02 -0.21 -0.04 7.38 6.90 2p8iB1 PHE 63 HZ -0.32 0.04 -0.21 -0.04 7.32 6.78 2p8iB1 THR 64 H 0.24 0.19 0.21 -0.55 8.28 8.38 2p8iB1 THR 64 HA 0.10 0.23 0.87 -0.75 4.39 4.84 2p8iB1 THR 64 HB 0.10 0.01 0.20 -0.04 4.32 4.59 2p8iB1 THR 64 HG23 0.08 0.06 0.08 -0.04 1.22 1.40 2p8iB1 GLN 65 H 0.16 0.33 0.15 -0.55 8.47 8.56 2p8iB1 GLN 65 HA 0.36 0.08 0.44 -0.75 4.36 4.49 2p8iB1 GLN 65 HB2 0.14 0.15 0.08 -0.04 2.15 2.48 2p8iB1 GLN 65 HB3 0.10 0.01 0.10 -0.04 2.02 2.19 2p8iB1 GLN 65 HG2 0.07 0.07 -0.02 -0.04 2.40 2.48 2p8iB1 GLN 65 HG3 0.10 -0.04 -0.11 -0.04 2.39 2.29 2p8iB1 GLN 65 HE21 -0.09 0.03 0.00 -0.04 6.97 6.87 2p8iB1 GLN 65 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 2p8iB1 GLU 66 H 0.14 0.09 -0.26 -0.55 8.60 8.02 2p8iB1 GLU 66 HA 0.10 0.13 0.36 -0.75 4.29 4.13 2p8iB1 GLU 66 HB2 0.09 -0.00 0.04 -0.04 2.09 2.18 2p8iB1 GLU 66 HB3 0.07 0.06 0.07 -0.04 1.99 2.16 2p8iB1 GLU 66 HG2 0.05 0.06 0.03 -0.04 2.34 2.45 2p8iB1 GLU 66 HG3 0.06 0.04 0.01 -0.04 2.34 2.41 2p8iB1 GLN 67 H 0.21 0.29 -0.33 -0.55 8.47 8.10 2p8iB1 GLN 67 HA 0.11 0.00 0.81 -0.75 4.36 4.52 2p8iB1 GLN 67 HB2 0.24 0.03 0.09 -0.04 2.15 2.47 2p8iB1 GLN 67 HB3 0.02 0.00 0.13 -0.04 2.02 2.13 2p8iB1 GLN 67 HG2 0.13 0.00 0.05 -0.04 2.40 2.54 2p8iB1 GLN 67 HG3 0.14 -0.19 -0.08 -0.04 2.39 2.22 2p8iB1 GLN 67 HE21 0.10 -0.06 0.07 -0.04 6.97 7.04 2p8iB1 GLN 67 HE22 0.11 -0.08 0.15 -0.04 7.69 7.82 2p8iB1 PHE 68 H 0.29 0.39 -0.27 -0.55 8.34 8.19 2p8iB1 PHE 68 HA -0.10 0.03 0.19 -0.75 4.62 3.99 2p8iB1 PHE 68 HB2 -0.09 0.01 0.08 -0.04 3.15 3.11 2p8iB1 PHE 68 HB3 -0.06 0.11 0.15 -0.04 3.06 3.22 2p8iB1 PHE 68 HD2 -1.00 -0.01 -0.19 -0.04 7.28 6.04 2p8iB1 PHE 68 HE2 -1.29 0.03 -0.11 -0.04 7.38 5.97 2p8iB1 PHE 68 HZ -0.53 0.05 -0.09 -0.04 7.32 6.71 2p8iB1 ALA 69 H 0.16 0.20 -0.14 -0.55 8.40 8.08 2p8iB1 ALA 69 HA -0.04 0.08 0.31 -0.75 4.34 3.94 2p8iB1 ALA 69 HB3 0.09 0.03 0.03 -0.04 1.41 1.52 2p8iB1 ASP 70 H 0.04 0.12 -0.23 -0.55 8.40 7.79 2p8iB1 ASP 70 HA 0.11 0.07 0.39 -0.75 4.63 4.45 2p8iB1 ASP 70 HB2 0.19 0.04 0.11 -0.04 2.71 3.01 2p8iB1 ASP 70 HB3 0.34 0.04 -0.01 -0.04 2.70 3.03 2p8iB1 LEU 71 H -0.23 0.52 -0.14 -0.55 8.37 7.98 2p8iB1 LEU 71 HA -0.68 0.08 0.26 -0.75 4.35 3.25 2p8iB1 LEU 71 HB2 -1.25 0.00 0.01 -0.04 1.64 0.37 2p8iB1 LEU 71 HB3 -0.94 0.07 0.03 -0.04 1.64 0.76 2p8iB1 LEU 71 HG -0.92 -0.00 -0.31 -0.04 1.64 0.37 2p8iB1 LEU 71 HD13 -1.62 -0.00 -0.06 -0.04 0.93 -0.79 2p8iB1 LEU 71 HD23 -1.56 -0.00 -0.16 -0.04 0.89 -0.88 2p8iB1 VAL 72 H -0.57 0.68 -0.02 -0.55 8.24 7.79 2p8iB1 VAL 72 HA -0.42 0.02 0.29 -0.75 4.13 3.27 2p8iB1 VAL 72 HB -0.91 0.12 0.08 -0.04 2.12 1.36 2p8iB1 VAL 72 HG13 -0.44 -0.01 -0.12 -0.04 0.97 0.36 2p8iB1 VAL 72 HG23 -1.18 -0.01 -0.04 -0.04 0.95 -0.33 2p8iB1 GLY 73 H -0.16 0.54 -0.16 -0.55 8.43 8.10 2p8iB1 GLY 73 HA2 -0.05 -0.01 0.48 -0.51 4.01 3.92 2p8iB1 GLY 73 HA3 0.00 0.10 0.32 -0.51 4.01 3.92 2p8iB1 TRP 74 H 0.22 0.51 -0.24 -0.55 7.97 7.90 2p8iB1 TRP 74 HA 0.00 0.00 0.42 -0.75 4.62 4.29 2p8iB1 TRP 74 HB2 0.21 0.06 0.12 -0.04 3.23 3.58 2p8iB1 TRP 74 HB3 0.09 0.08 0.14 -0.04 3.23 3.50 2p8iB1 TRP 74 HD1 -0.02 -0.02 -0.01 -0.04 7.22 7.13 2p8iB1 TRP 74 HE1 -0.49 -0.01 -0.04 -0.04 10.20 9.61 2p8iB1 TRP 74 HE3 -0.13 0.07 -0.25 -0.04 7.59 7.23 2p8iB1 TRP 74 HZ2 -0.15 -0.01 -0.10 -0.04 7.44 7.14 2p8iB1 TRP 74 HZ3 -0.05 -0.02 -0.14 -0.04 7.13 6.88 2p8iB1 TRP 74 HH2 0.07 -0.04 -0.21 -0.04 7.19 6.97 2p8iB1 LEU 75 H 0.11 0.69 -0.05 -0.55 8.37 8.57 2p8iB1 LEU 75 HA -0.07 0.01 0.38 -0.75 4.35 3.91 2p8iB1 LEU 75 HB2 -0.15 0.06 0.07 -0.04 1.64 1.58 2p8iB1 LEU 75 HB3 -0.09 -0.03 -0.06 -0.04 1.64 1.42 2p8iB1 LEU 75 HG -0.03 0.15 -0.00 -0.04 1.64 1.72 2p8iB1 LEU 75 HD13 -0.28 -0.03 -0.16 -0.04 0.93 0.41 2p8iB1 LEU 75 HD23 0.12 -0.01 -0.10 -0.04 0.89 0.86 2p8iB1 THR 76 H -0.08 0.57 -0.26 -0.55 8.28 7.96 2p8iB1 THR 76 HA -0.09 -0.00 0.48 -0.75 4.39 4.02 2p8iB1 THR 76 HB -0.05 0.13 0.17 -0.04 4.32 4.53 2p8iB1 THR 76 HG23 -0.03 -0.03 -0.05 -0.04 1.22 1.07 2p8iB1 LEU 77 H -0.08 0.47 -0.17 -0.55 8.37 8.04 2p8iB1 LEU 77 HA -0.06 0.03 0.56 -0.75 4.35 4.13 2p8iB1 LEU 77 HB2 -0.20 0.12 0.12 -0.04 1.64 1.64 2p8iB1 LEU 77 HB3 -0.14 -0.08 0.04 -0.04 1.64 1.42 2p8iB1 LEU 77 HG -0.04 0.17 0.08 -0.04 1.64 1.81 2p8iB1 LEU 77 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 2p8iB1 LEU 77 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.80 2p8iB1 ASN 78 H -0.24 0.30 -0.35 -0.55 8.53 7.70 2p8iB1 ASN 78 HA -0.29 0.13 0.76 -0.75 4.76 4.60 2p8iB1 ASN 78 HB2 -1.24 0.11 -0.00 -0.04 2.88 1.70 2p8iB1 ASN 78 HB3 -0.73 -0.09 0.09 -0.04 2.79 2.02 2p8iB1 ASN 78 HD21 -0.78 -0.07 -0.04 -0.04 7.03 6.11 2p8iB1 ASN 78 HD22 -2.53 0.04 -0.02 -0.04 7.74 5.19 2p8iB1 HIS 79 H 0.06 0.38 -0.07 -0.55 8.41 8.24 2p8iB1 HIS 79 HA -0.10 0.02 0.43 -0.75 4.63 4.23 2p8iB1 HIS 79 HB2 -0.01 0.00 0.09 -0.04 3.26 3.30 2p8iB1 HIS 79 HB3 -0.07 0.13 0.12 -0.04 3.20 3.33 2p8iB1 HIS 79 HD2 -0.08 0.23 0.06 -0.04 6.97 7.14 2p8iB1 HIS 79 HE1 0.01 -0.17 -0.21 -0.04 7.75 7.34 2p8iB1 GLY 80 H -0.34 0.11 -0.37 -0.55 8.43 7.28 2p8iB1 GLY 80 HA2 -0.21 0.03 0.26 -0.51 4.01 3.57 2p8iB1 GLY 80 HA3 -0.13 -0.03 0.40 -0.51 4.01 3.73 2p8iB1 ALA 81 H -0.04 0.08 0.17 -0.55 8.40 8.06 2p8iB1 ALA 81 HA 0.00 0.19 0.67 -0.75 4.34 4.45 2p8iB1 ALA 81 HB3 0.04 -0.02 0.09 -0.04 1.41 1.47 2p8iB1 LEU 82 H 0.07 0.47 -0.17 -0.55 8.37 8.19 2p8iB1 LEU 82 HA 0.20 0.03 0.82 -0.75 4.35 4.65 2p8iB1 LEU 82 HB2 0.17 0.11 0.15 -0.04 1.64 2.04 2p8iB1 LEU 82 HB3 0.19 0.10 0.03 -0.04 1.64 1.91 2p8iB1 LEU 82 HG 0.10 -0.14 -0.00 -0.04 1.64 1.56 2p8iB1 LEU 82 HD13 0.12 -0.01 -0.16 -0.04 0.93 0.84 2p8iB1 LEU 82 HD23 0.19 0.02 0.01 -0.04 0.89 1.06 2p8iB1 ASP 83 H 0.28 0.10 0.21 -0.55 8.40 8.44 2p8iB1 ASP 83 HA 0.25 0.28 0.68 -0.75 4.63 5.09 2p8iB1 ASP 83 HB2 0.38 -0.07 0.11 -0.04 2.71 3.09 2p8iB1 ASP 83 HB3 0.45 0.14 0.06 -0.04 2.70 3.31 2p8iB1 ILE 84 H 0.13 0.54 0.37 -0.55 8.25 8.74 2p8iB1 ILE 84 HA -0.04 0.26 1.12 -0.75 4.18 4.77 2p8iB1 ILE 84 HB -0.10 -0.10 0.12 -0.04 1.89 1.77 2p8iB1 ILE 84 HG12 0.00 -0.03 -0.13 -0.04 1.49 1.29 2p8iB1 ILE 84 HG13 0.03 0.22 -0.35 -0.04 1.21 1.06 2p8iB1 ILE 84 HG23 -0.11 -0.02 -0.29 -0.04 0.93 0.47 2p8iB1 ILE 84 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.69 2p8iB1 PHE 85 H -0.23 0.59 0.34 -0.55 8.34 8.49 2p8iB1 PHE 85 HA -1.07 0.23 0.91 -0.75 4.62 3.94 2p8iB1 PHE 85 HB2 -1.08 -0.01 0.07 -0.04 3.15 2.09 2p8iB1 PHE 85 HB3 -0.58 -0.02 0.20 -0.04 3.06 2.62 2p8iB1 PHE 85 HD2 -0.78 0.03 0.01 -0.04 7.28 6.50 2p8iB1 PHE 85 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.24 2p8iB1 PHE 85 HZ -0.35 -0.03 -0.08 -0.04 7.32 6.82 2p8iB1 LEU 86 H -0.51 0.87 0.47 -0.55 8.37 8.66 2p8iB1 LEU 86 HA -0.37 0.29 1.23 -0.75 4.35 4.74 2p8iB1 LEU 86 HB2 -0.06 -0.05 0.01 -0.04 1.64 1.50 2p8iB1 LEU 86 HB3 0.09 -0.01 0.02 -0.04 1.64 1.70 2p8iB1 LEU 86 HG -0.16 -0.00 -0.32 -0.04 1.64 1.11 2p8iB1 LEU 86 HD13 -0.15 0.03 -0.23 -0.04 0.93 0.53 2p8iB1 LEU 86 HD23 -0.14 -0.01 -0.13 -0.04 0.89 0.57 2p8iB1 HIS 87 H -0.35 0.59 0.39 -0.55 8.41 8.50 2p8iB1 HIS 87 HA -0.07 0.32 0.63 -0.75 4.63 4.75 2p8iB1 HIS 87 HB2 -0.27 0.15 0.00 -0.04 3.26 3.11 2p8iB1 HIS 87 HB3 -0.44 0.02 -0.12 -0.04 3.20 2.61 2p8iB1 HIS 87 HD2 -0.90 0.01 -0.20 -0.04 6.97 5.83 2p8iB1 HIS 87 HE1 -0.23 -0.11 -0.14 -0.04 7.75 7.23 2p8iB1 PRO 88 HA -1.36 0.14 0.81 -0.51 4.44 3.53 2p8iB1 PRO 88 HB2 -0.75 -0.01 -0.03 -0.04 2.28 1.45 2p8iB1 PRO 88 HB3 -1.82 0.01 0.09 -0.04 2.02 0.27 2p8iB1 PRO 88 HG2 -0.33 -0.06 0.02 -0.04 2.03 1.61 2p8iB1 PRO 88 HG3 -0.40 0.07 0.06 -0.04 2.03 1.72 2p8iB1 PRO 88 HD2 -0.14 0.29 0.32 -0.04 3.68 4.11 2p8iB1 PRO 88 HD3 -0.30 0.17 0.20 -0.04 3.65 3.67 2p8iB1 ASN 89 H -0.59 0.62 0.34 -0.55 8.53 8.35 2p8iB1 ASN 89 HA -0.17 0.06 0.80 -0.75 4.76 4.71 2p8iB1 ASN 89 HB2 -0.31 -0.03 0.15 -0.04 2.88 2.65 2p8iB1 ASN 89 HB3 -0.20 -0.05 0.04 -0.04 2.79 2.54 2p8iB1 ASN 89 HD21 -1.27 0.04 -0.32 -0.04 7.03 5.44 2p8iB1 ASN 89 HD22 -0.43 -0.06 -0.35 -0.04 7.74 6.85 2p8iB1 THR 90 H -0.14 0.10 0.08 -0.55 8.28 7.77 2p8iB1 THR 90 HA -0.15 0.38 1.06 -0.75 4.39 4.93 2p8iB1 THR 90 HB -0.10 0.10 0.15 -0.04 4.32 4.42 2p8iB1 THR 90 HG23 -0.19 0.02 -0.23 -0.04 1.22 0.78 2p8iB1 GLY 91 H -0.08 -0.01 -0.02 -0.55 8.43 7.77 2p8iB1 GLY 91 HA2 -0.04 0.02 0.29 -0.51 4.01 3.76 2p8iB1 GLY 91 HA3 -0.05 0.27 0.81 -0.51 4.01 4.54 2p8iB1 ASP 92 H -0.05 0.05 -0.15 -0.55 8.40 7.70 2p8iB1 ASP 92 HA -0.02 0.18 0.78 -0.75 4.63 4.81 2p8iB1 ASP 92 HB2 -0.03 0.18 -0.21 -0.04 2.71 2.60 2p8iB1 ASP 92 HB3 -0.04 -0.01 0.08 -0.04 2.70 2.69 2p8iB1 ALA 93 H -0.01 0.26 0.06 -0.55 8.40 8.16 2p8iB1 ALA 93 HA 0.06 0.09 0.31 -0.75 4.34 4.05 2p8iB1 ALA 93 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 2p8iB1 LEU 94 H -0.02 0.09 -0.10 -0.55 8.37 7.79 2p8iB1 LEU 94 HA -0.04 0.13 0.44 -0.75 4.35 4.12 2p8iB1 LEU 94 HB2 -0.04 0.01 -0.00 -0.04 1.64 1.56 2p8iB1 LEU 94 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.57 2p8iB1 LEU 94 HG -0.01 0.01 -0.26 -0.04 1.64 1.34 2p8iB1 LEU 94 HD13 -0.03 0.02 0.00 -0.04 0.93 0.88 2p8iB1 LEU 94 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 2p8iB1 ARG 95 H -0.01 0.04 -0.23 -0.55 8.46 7.71 2p8iB1 ARG 95 HA 0.00 0.08 0.39 -0.75 4.34 4.06 2p8iB1 ARG 95 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.89 2p8iB1 ARG 95 HB3 -0.02 0.03 0.07 -0.04 1.80 1.83 2p8iB1 ARG 95 HG2 -0.03 0.02 -0.21 -0.04 1.67 1.41 2p8iB1 ARG 95 HG3 -0.02 0.03 -0.00 -0.04 1.67 1.63 2p8iB1 ARG 95 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 2p8iB1 ARG 95 HD3 -0.04 -0.03 -0.07 -0.04 3.22 3.04 2p8iB1 ASP 96 H -0.01 0.57 -0.11 -0.55 8.40 8.30 2p8iB1 ASP 96 HA -0.06 0.04 0.37 -0.75 4.63 4.23 2p8iB1 ASP 96 HB2 -0.06 -0.00 0.14 -0.04 2.71 2.75 2p8iB1 ASP 96 HB3 -0.11 0.24 0.06 -0.04 2.70 2.85 2p8iB1 HIS 97 H 0.14 0.46 -0.16 -0.55 8.41 8.31 2p8iB1 HIS 97 HA 0.05 0.10 0.47 -0.75 4.63 4.50 2p8iB1 HIS 97 HB2 -0.06 0.04 0.12 -0.04 3.26 3.33 2p8iB1 HIS 97 HB3 -0.02 -0.04 -0.08 -0.04 3.20 3.02 2p8iB1 HIS 97 HD2 0.06 0.00 -0.08 -0.04 6.97 6.91 2p8iB1 HIS 97 HE1 -0.12 -0.08 -0.05 -0.04 7.75 7.46 2p8iB1 ARG 98 H 0.08 0.63 -0.01 -0.55 8.46 8.61 2p8iB1 ARG 98 HA 0.08 0.02 0.55 -0.75 4.34 4.24 2p8iB1 ARG 98 HB2 0.03 -0.05 0.10 -0.04 1.90 1.94 2p8iB1 ARG 98 HB3 0.03 0.01 0.11 -0.04 1.80 1.91 2p8iB1 ARG 98 HG2 0.03 0.04 -0.14 -0.04 1.67 1.56 2p8iB1 ARG 98 HG3 0.03 -0.04 0.04 -0.04 1.67 1.65 2p8iB1 ARG 98 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2p8iB1 ARG 98 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.09 2p8iB1 ASP 99 H 0.04 0.57 -0.05 -0.55 8.40 8.42 2p8iB1 ASP 99 HA 0.05 0.19 0.78 -0.75 4.63 4.89 2p8iB1 ASP 99 HB2 -0.00 0.10 0.04 -0.04 2.71 2.81 2p8iB1 ASP 99 HB3 -0.00 -0.02 0.05 -0.04 2.70 2.68 2p8iB1 ALA 100 H 0.04 0.30 -0.11 -0.55 8.40 8.08 2p8iB1 ALA 100 HA 0.04 0.19 0.92 -0.75 4.34 4.74 2p8iB1 ALA 100 HB3 -0.05 -0.02 0.14 -0.04 1.41 1.44 2p8iB1 ALA 101 H 0.14 0.10 -0.19 -0.55 8.40 7.90 2p8iB1 ALA 101 HA 0.16 0.17 0.82 -0.75 4.34 4.73 2p8iB1 ALA 101 HB3 0.28 0.03 0.09 -0.04 1.41 1.77 2p8iB1 VAL 102 H -0.17 0.66 0.48 -0.55 8.24 8.66 2p8iB1 VAL 102 HA 0.11 0.09 0.73 -0.75 4.13 4.32 2p8iB1 VAL 102 HB 0.05 -0.04 0.05 -0.04 2.12 2.13 2p8iB1 VAL 102 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.91 2p8iB1 VAL 102 HG23 0.20 0.05 -0.22 -0.04 0.95 0.94 2p8iB1 TRP 103 H 0.25 0.24 0.12 -0.55 7.97 8.03 2p8iB1 TRP 103 HA 0.08 0.38 1.09 -0.75 4.62 5.41 2p8iB1 TRP 103 HB2 0.07 -0.04 -0.15 -0.04 3.23 3.07 2p8iB1 TRP 103 HB3 0.09 0.12 -0.50 -0.04 3.23 2.89 2p8iB1 TRP 103 HD1 0.11 0.05 -0.23 -0.04 7.22 7.11 2p8iB1 TRP 103 HE1 0.11 0.07 -0.11 -0.04 10.20 10.24 2p8iB1 TRP 103 HE3 0.11 0.14 -0.18 -0.04 7.59 7.61 2p8iB1 TRP 103 HZ2 -0.17 0.09 0.06 -0.04 7.44 7.38 2p8iB1 TRP 103 HZ3 -0.28 0.02 -0.10 -0.04 7.13 6.72 2p8iB1 TRP 103 HH2 -0.10 0.01 -0.04 -0.04 7.19 7.01 2p8iB1 ILE 104 H 0.06 0.64 0.27 -0.55 8.25 8.67 2p8iB1 ILE 104 HA -0.07 0.12 0.86 -0.75 4.18 4.34 2p8iB1 ILE 104 HB -0.25 -0.03 0.19 -0.04 1.89 1.77 2p8iB1 ILE 104 HG12 -0.15 0.02 -0.05 -0.04 1.49 1.27 2p8iB1 ILE 104 HG13 -0.12 -0.05 -0.13 -0.04 1.21 0.88 2p8iB1 ILE 104 HG23 -0.72 0.02 -0.10 -0.04 0.93 0.10 2p8iB1 ILE 104 HD13 -0.21 -0.01 -0.13 -0.04 0.88 0.49 2p8iB1 GLY 105 H -0.04 0.21 0.06 -0.55 8.43 8.12 2p8iB1 GLY 105 HA2 -0.04 0.03 0.27 -0.51 4.01 3.75 2p8iB1 GLY 105 HA3 0.11 0.15 0.77 -0.51 4.01 4.52 2p8iB1 HIS 106 H 0.25 0.19 0.08 -0.55 8.41 8.38 2p8iB1 HIS 106 HA -0.03 0.17 0.93 -0.75 4.63 4.95 2p8iB1 HIS 106 HB2 -0.05 -0.01 -0.03 -0.04 3.26 3.13 2p8iB1 HIS 106 HB3 -0.16 0.06 0.04 -0.04 3.20 3.08 2p8iB1 HIS 106 HD2 -0.04 0.00 -0.02 -0.04 6.97 6.87 2p8iB1 HIS 106 HE1 0.05 0.02 -0.05 -0.04 7.75 7.72 2p8iB1 SER 107 H -0.23 0.11 0.08 -0.55 8.46 7.87 2p8iB1 SER 107 HA -2.04 0.12 0.66 -0.75 4.49 2.48 2p8iB1 SER 107 HB2 -1.15 0.07 -0.00 -0.04 3.95 2.83 2p8iB1 SER 107 HB3 -0.79 0.02 0.00 -0.04 3.93 3.11 2p8iB1 HIS 108 H -2.34 0.22 0.13 -0.55 8.41 5.88 2p8iB1 HIS 108 HA -0.31 0.15 0.79 -0.75 4.63 4.51 2p8iB1 HIS 108 HB2 0.04 -0.02 -0.06 -0.04 3.26 3.18 2p8iB1 HIS 108 HB3 -0.00 0.07 -0.07 -0.04 3.20 3.16 2p8iB1 HIS 108 HD2 -0.24 0.11 -0.33 -0.04 6.97 6.46 2p8iB1 HIS 108 HE1 0.04 -0.03 -0.08 -0.04 7.75 7.63 2p8iB1 GLU 109 H -0.07 0.14 0.09 -0.55 8.60 8.22 2p8iB1 GLU 109 HA 0.01 0.07 0.71 -0.75 4.29 4.32 2p8iB1 GLU 109 HB2 -0.02 -0.03 0.17 -0.04 2.09 2.17 2p8iB1 GLU 109 HB3 -0.01 0.07 0.04 -0.04 1.99 2.06 2p8iB1 GLU 109 HG2 -0.07 -0.03 0.00 -0.04 2.34 2.20 2p8iB1 GLU 109 HG3 -0.04 -0.00 0.03 -0.04 2.34 2.29 2p8iB1 LEU 110 H 0.08 0.14 0.21 -0.55 8.37 8.25 2p8iB1 LEU 110 HA 0.06 0.15 0.58 -0.75 4.35 4.38 2p8iB1 LEU 110 HB2 0.03 -0.07 0.01 -0.04 1.64 1.57 2p8iB1 LEU 110 HB3 -0.04 0.05 -0.04 -0.04 1.64 1.57 2p8iB1 LEU 110 HG 0.18 0.08 0.06 -0.04 1.64 1.92 2p8iB1 LEU 110 HD13 -0.18 0.01 -0.01 -0.04 0.93 0.71 2p8iB1 LEU 110 HD23 -0.17 -0.00 -0.07 -0.04 0.89 0.60 2p8iB1 VAL 111 H -0.05 0.77 0.16 -0.55 8.24 8.57 2p8iB1 VAL 111 HA -0.03 0.09 0.65 -0.75 4.13 4.08 2p8iB1 VAL 111 HB -0.08 0.03 0.11 -0.04 2.12 2.13 2p8iB1 VAL 111 HG13 -0.04 -0.05 -0.04 -0.04 0.97 0.79 2p8iB1 VAL 111 HG23 -0.03 0.03 -0.19 -0.04 0.95 0.72 2p8iB1 LEU 112 H -0.03 0.48 -0.11 -0.55 8.37 8.17 2p8iB1 LEU 112 HA -0.09 0.05 0.27 -0.75 4.35 3.83 2p8iB1 LEU 112 HB2 -0.02 0.02 0.04 -0.04 1.64 1.64 2p8iB1 LEU 112 HB3 -0.03 -0.02 0.00 -0.04 1.64 1.55 2p8iB1 LEU 112 HG 0.01 0.04 -0.07 -0.04 1.64 1.58 2p8iB1 LEU 112 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 2p8iB1 LEU 112 HD23 0.02 0.02 -0.16 -0.04 0.89 0.73 2p8iB1 SER 113 H -0.04 0.09 -0.26 -0.55 8.46 7.70 2p8iB1 SER 113 HA -0.04 0.11 0.46 -0.75 4.49 4.27 2p8iB1 SER 113 HB2 -0.03 0.04 0.04 -0.04 3.95 3.96 2p8iB1 SER 113 HB3 -0.03 -0.02 0.06 -0.04 3.93 3.90 2p8iB1 ALA 114 H -0.07 0.39 -0.52 -0.55 8.40 7.65 2p8iB1 ALA 114 HA -0.05 0.09 0.54 -0.75 4.34 4.16 2p8iB1 ALA 114 HB3 -0.09 -0.02 -0.11 -0.04 1.41 1.15 2p8iB1 LEU 115 H -0.10 0.44 -0.37 -0.55 8.37 7.80 2p8iB1 LEU 115 HA -0.11 0.07 0.61 -0.75 4.35 4.17 2p8iB1 LEU 115 HB2 -0.12 0.12 0.01 -0.04 1.64 1.61 2p8iB1 LEU 115 HB3 -0.14 -0.20 -0.02 -0.04 1.64 1.23 2p8iB1 LEU 115 HG -0.23 0.05 -0.07 -0.04 1.64 1.35 2p8iB1 LEU 115 HD13 -0.43 -0.01 -0.08 -0.04 0.93 0.37 2p8iB1 LEU 115 HD23 -0.36 -0.00 -0.12 -0.04 0.89 0.37 2p8iB1 ASN 116 H -0.06 0.04 0.04 -0.55 8.53 8.00 2p8iB1 ASN 116 HA -0.03 0.01 0.19 -0.75 4.76 4.18 2p8iB1 ASN 116 HB2 -0.04 -0.18 -0.08 -0.04 2.88 2.54 2p8iB1 ASN 116 HB3 -0.04 0.20 -0.21 -0.04 2.79 2.71 2p8iB1 ASN 116 HD21 -0.02 0.02 0.01 -0.04 7.03 6.99 2p8iB1 ASN 116 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69