============================================================================= 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 21.761 17.833 -0.617 -99.200 -91.000 TRP 12 1.040 28.505 27.154 -14.844 -99.200 -91.000 TRP6 12 1.020 29.553 25.683 -13.340 -99.200 -91.000 HIS 13 0.900 33.402 34.573 -14.621 -99.200 -91.000 HIS 15 0.900 39.016 32.255 -14.265 -99.200 -91.000 TYR 17 0.840 44.353 28.577 -12.883 -99.200 -91.000 PHE 18 1.000 48.784 31.245 -19.751 -99.200 -91.000 TRP 27 1.040 48.574 33.063 -28.965 -99.200 -91.000 TRP6 27 1.020 47.779 35.099 -28.075 -99.200 -91.000 HIS 36 0.900 34.251 24.662 -31.714 -99.200 -91.000 TRP 37 1.040 34.182 26.985 -28.240 -99.200 -91.000 TRP6 37 1.020 32.232 25.912 -27.550 -99.200 -91.000 PHE 46 1.000 48.139 34.098 -23.292 -99.200 -91.000 HIS 47 0.900 44.464 38.616 -16.952 -99.200 -91.000 HIS 54 0.900 41.896 33.180 -11.425 -99.200 -91.000 TRP 56 1.040 52.284 33.269 -15.661 -99.200 -91.000 TRP6 56 1.020 53.859 33.414 -17.434 -99.200 -91.000 TYR 58 0.840 43.257 31.386 -22.279 -99.200 -91.000 PHE 62 1.000 31.267 28.509 -19.334 -99.200 -91.000 PHE 67 1.000 29.032 23.102 -16.795 -99.200 -91.000 TRP 73 1.040 35.699 21.969 -28.449 -99.200 -91.000 TRP6 73 1.020 37.304 23.638 -27.914 -99.200 -91.000 HIS 78 0.900 42.584 19.207 -20.192 -99.200 -91.000 PHE 84 1.000 38.799 28.393 -10.205 -99.200 -91.000 HIS 86 0.900 34.151 31.036 -10.274 -99.200 -91.000 HIS 96 0.900 36.533 32.567 -7.089 -99.200 -91.000 TRP 102 1.040 40.099 22.593 -9.361 -99.200 -91.000 TRP6 102 1.020 41.519 24.415 -9.822 -99.200 -91.000 HIS 105 0.900 47.144 17.463 -13.305 -99.200 -91.000 HIS 107 0.900 47.192 24.469 -10.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p8iD1 GLY 0 HA2 0.03 -0.02 0.04 -0.51 4.01 3.54 2p8iD1 GLY 0 HA3 0.02 -0.03 0.05 -0.51 4.01 3.54 2p8iD1 THR 2 HA 0.09 -0.12 0.10 -0.75 4.39 3.70 2p8iD1 THR 2 HB -0.01 -0.04 0.13 -0.04 4.32 4.35 2p8iD1 THR 2 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 2p8iD1 PHE 3 H 0.35 0.04 0.08 -0.55 8.34 8.25 2p8iD1 PHE 3 HA -0.00 0.08 0.56 -0.75 4.62 4.50 2p8iD1 PHE 3 HB2 -0.00 -0.04 0.12 -0.04 3.15 3.18 2p8iD1 PHE 3 HB3 -0.00 0.02 0.01 -0.04 3.06 3.04 2p8iD1 PHE 3 HD2 0.00 -0.01 0.03 -0.04 7.28 7.27 2p8iD1 PHE 3 HE2 0.01 -0.00 0.00 -0.04 7.38 7.34 2p8iD1 PHE 3 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.28 2p8iD1 ARG 4 H 0.04 0.18 0.22 -0.55 8.46 8.34 2p8iD1 ARG 4 HA 0.04 0.14 0.87 -0.75 4.34 4.63 2p8iD1 ARG 4 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.88 2p8iD1 ARG 4 HB3 -0.02 0.02 0.05 -0.04 1.80 1.81 2p8iD1 ARG 4 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.59 2p8iD1 ARG 4 HG3 -0.02 0.16 -0.25 -0.04 1.67 1.52 2p8iD1 ARG 4 HD2 -0.05 -0.04 -0.02 -0.04 3.22 3.07 2p8iD1 ARG 4 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.11 2p8iD1 ASP 5 H 0.01 0.13 0.15 -0.55 8.40 8.15 2p8iD1 ASP 5 HA 0.03 0.20 0.77 -0.75 4.63 4.87 2p8iD1 ASP 5 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 2p8iD1 ASP 5 HB3 0.01 -0.12 0.10 -0.04 2.70 2.64 2p8iD1 THR 6 H 0.01 0.18 0.17 -0.55 8.28 8.09 2p8iD1 THR 6 HA -0.02 0.15 0.30 -0.75 4.39 4.05 2p8iD1 THR 6 HB 0.00 0.03 0.11 -0.04 4.32 4.42 2p8iD1 THR 6 HG23 0.01 0.02 0.06 -0.04 1.22 1.28 2p8iD1 SER 7 H -0.01 0.02 -0.28 -0.55 8.46 7.64 2p8iD1 SER 7 HA -0.02 0.13 0.55 -0.75 4.49 4.39 2p8iD1 SER 7 HB2 -0.01 0.06 0.04 -0.04 3.95 3.99 2p8iD1 SER 7 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 2p8iD1 ALA 8 H -0.04 0.43 -0.32 -0.55 8.40 7.92 2p8iD1 ALA 8 HA -0.06 0.05 0.46 -0.75 4.34 4.05 2p8iD1 ALA 8 HB3 -0.06 -0.01 0.06 -0.04 1.41 1.36 2p8iD1 ILE 9 H -0.10 0.45 -0.42 -0.55 8.25 7.63 2p8iD1 ILE 9 HA -0.26 0.07 0.62 -0.75 4.18 3.86 2p8iD1 ILE 9 HB -0.13 0.12 0.20 -0.04 1.89 2.03 2p8iD1 ILE 9 HG12 -0.45 -0.02 -0.05 -0.04 1.49 0.92 2p8iD1 ILE 9 HG13 -0.19 -0.05 -0.08 -0.04 1.21 0.85 2p8iD1 ILE 9 HG23 -0.64 -0.06 -0.09 -0.04 0.93 0.10 2p8iD1 ILE 9 HD13 -0.12 -0.01 0.02 -0.04 0.88 0.73 2p8iD1 ALA 10 H -0.20 0.67 0.45 -0.55 8.40 8.76 2p8iD1 ALA 10 HA -0.08 0.11 0.64 -0.75 4.34 4.26 2p8iD1 ALA 10 HB3 -0.10 -0.01 0.07 -0.04 1.41 1.33 2p8iD1 SER 11 H -0.29 0.30 0.28 -0.55 8.46 8.20 2p8iD1 SER 11 HA -0.05 -0.04 0.43 -0.75 4.49 4.08 2p8iD1 SER 11 HB2 -0.09 0.11 0.21 -0.04 3.95 4.15 2p8iD1 SER 11 HB3 -0.06 0.13 0.04 -0.04 3.93 4.00 2p8iD1 TRP 12 H -0.20 0.76 0.38 -0.55 7.97 8.37 2p8iD1 TRP 12 HA -0.45 0.18 1.02 -0.75 4.62 4.61 2p8iD1 TRP 12 HB2 -1.46 -0.04 -0.06 -0.04 3.23 1.63 2p8iD1 TRP 12 HB3 -0.60 0.10 -0.09 -0.04 3.23 2.59 2p8iD1 TRP 12 HD1 -0.13 -0.10 -0.39 -0.04 7.22 6.56 2p8iD1 TRP 12 HE1 -0.30 -0.02 -0.08 -0.04 10.20 9.76 2p8iD1 TRP 12 HE3 -0.14 0.10 -0.31 -0.04 7.59 7.21 2p8iD1 TRP 12 HZ2 -0.47 -0.02 -0.04 -0.04 7.44 6.87 2p8iD1 TRP 12 HZ3 -0.01 0.09 -0.20 -0.04 7.13 6.97 2p8iD1 TRP 12 HH2 -0.10 0.05 -0.06 -0.04 7.19 7.03 2p8iD1 HIS 13 H -0.47 0.64 0.33 -0.55 8.41 8.36 2p8iD1 HIS 13 HA -0.25 0.29 1.03 -0.75 4.63 4.95 2p8iD1 HIS 13 HB2 -0.56 -0.01 0.09 -0.04 3.26 2.74 2p8iD1 HIS 13 HB3 -0.27 0.06 -0.00 -0.04 3.20 2.94 2p8iD1 HIS 13 HD2 0.33 0.00 -0.07 -0.04 6.97 7.18 2p8iD1 HIS 13 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.61 2p8iD1 ALA 14 H -0.01 0.66 0.39 -0.55 8.40 8.89 2p8iD1 ALA 14 HA -0.15 0.36 0.94 -0.75 4.34 4.73 2p8iD1 ALA 14 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 2p8iD1 HIS 15 H -0.06 0.71 0.28 -0.55 8.41 8.78 2p8iD1 HIS 15 HA -0.04 0.32 0.94 -0.75 4.63 5.10 2p8iD1 HIS 15 HB2 0.04 -0.04 0.15 -0.04 3.26 3.37 2p8iD1 HIS 15 HB3 0.08 0.03 -0.05 -0.04 3.20 3.22 2p8iD1 HIS 15 HD2 -0.10 -0.02 -0.21 -0.04 6.97 6.59 2p8iD1 HIS 15 HE1 0.44 -0.03 -0.15 -0.04 7.75 7.96 2p8iD1 VAL 16 H -0.25 0.41 0.24 -0.55 8.24 8.09 2p8iD1 VAL 16 HA -0.01 0.16 0.85 -0.75 4.13 4.37 2p8iD1 VAL 16 HB -1.15 -0.09 0.16 -0.04 2.12 1.01 2p8iD1 VAL 16 HG13 0.06 0.03 -0.14 -0.04 0.97 0.87 2p8iD1 VAL 16 HG23 -0.14 -0.00 -0.04 -0.04 0.95 0.72 2p8iD1 TYR 17 H 0.25 0.72 0.40 -0.55 8.29 9.11 2p8iD1 TYR 17 HA 0.08 0.38 0.90 -0.75 4.56 5.16 2p8iD1 TYR 17 HB2 0.09 0.08 0.11 -0.04 3.06 3.30 2p8iD1 TYR 17 HB3 -0.07 -0.03 -0.03 -0.04 2.98 2.81 2p8iD1 TYR 17 HD2 -0.22 -0.01 -0.31 -0.04 7.15 6.57 2p8iD1 TYR 17 HE2 0.05 -0.05 -0.08 -0.04 6.85 6.72 2p8iD1 PHE 18 H -0.13 0.79 0.30 -0.55 8.34 8.75 2p8iD1 PHE 18 HA 0.04 0.02 0.52 -0.75 4.62 4.45 2p8iD1 PHE 18 HB2 0.10 -0.20 -0.08 -0.04 3.15 2.92 2p8iD1 PHE 18 HB3 0.16 0.13 -0.26 -0.04 3.06 3.06 2p8iD1 PHE 18 HD2 0.19 0.04 -0.41 -0.04 7.28 7.06 2p8iD1 PHE 18 HE2 0.20 -0.06 -0.31 -0.04 7.38 7.17 2p8iD1 PHE 18 HZ -1.05 -0.04 -0.35 -0.04 7.32 5.83 2p8iD1 ASP 19 H 0.05 0.05 0.10 -0.55 8.40 8.06 2p8iD1 ASP 19 HA -1.72 0.29 0.55 -0.75 4.63 2.99 2p8iD1 ASP 19 HB2 -0.73 -0.06 0.20 -0.04 2.71 2.08 2p8iD1 ASP 19 HB3 -0.50 0.27 -0.11 -0.04 2.70 2.32 2p8iD1 ALA 20 H -1.09 0.25 0.16 -0.55 8.40 7.17 2p8iD1 ALA 20 HA -0.13 0.09 0.41 -0.75 4.34 3.96 2p8iD1 ALA 20 HB3 -0.09 0.03 0.14 -0.04 1.41 1.46 2p8iD1 SER 21 H -0.17 0.10 -0.20 -0.55 8.46 7.64 2p8iD1 SER 21 HA -0.00 0.11 0.34 -0.75 4.49 4.19 2p8iD1 SER 21 HB2 -0.01 0.05 0.09 -0.04 3.95 4.03 2p8iD1 SER 21 HB3 -0.06 0.00 0.09 -0.04 3.93 3.92 2p8iD1 SER 22 H 0.02 0.25 -0.37 -0.55 8.46 7.82 2p8iD1 SER 22 HA 0.09 0.20 0.93 -0.75 4.49 4.95 2p8iD1 SER 22 HB2 0.14 0.02 0.16 -0.04 3.95 4.23 2p8iD1 SER 22 HB3 0.08 0.06 -0.06 -0.04 3.93 3.97 2p8iD1 ARG 23 H 0.18 0.39 -0.16 -0.55 8.46 8.32 2p8iD1 ARG 23 HA 0.34 0.07 0.27 -0.75 4.34 4.27 2p8iD1 ARG 23 HB2 0.50 0.09 0.08 -0.04 1.90 2.53 2p8iD1 ARG 23 HB3 0.28 0.01 0.12 -0.04 1.80 2.17 2p8iD1 ARG 23 HG2 0.45 -0.06 -0.21 -0.04 1.67 1.81 2p8iD1 ARG 23 HG3 0.77 0.02 -0.06 -0.04 1.67 2.37 2p8iD1 ARG 23 HD2 0.46 0.02 -0.01 -0.04 3.22 3.64 2p8iD1 ARG 23 HD3 0.23 -0.01 -0.04 -0.04 3.22 3.36 2p8iD1 ASP 24 H 0.15 0.18 -0.13 -0.55 8.40 8.05 2p8iD1 ASP 24 HA 0.16 0.08 0.37 -0.75 4.63 4.48 2p8iD1 ASP 24 HB2 0.09 0.02 0.08 -0.04 2.71 2.85 2p8iD1 ASP 24 HB3 0.09 0.04 0.01 -0.04 2.70 2.79 2p8iD1 ALA 25 H 0.11 0.10 -0.24 -0.55 8.40 7.83 2p8iD1 ALA 25 HA 0.09 0.04 0.46 -0.75 4.34 4.18 2p8iD1 ALA 25 HB3 0.08 0.04 0.07 -0.04 1.41 1.56 2p8iD1 ALA 26 H 0.12 0.53 -0.19 -0.55 8.40 8.31 2p8iD1 ALA 26 HA 0.17 0.06 0.43 -0.75 4.34 4.25 2p8iD1 ALA 26 HB3 -0.22 0.02 -0.03 -0.04 1.41 1.15 2p8iD1 TRP 27 H 0.31 0.58 -0.13 -0.55 7.97 8.18 2p8iD1 TRP 27 HA -0.32 0.02 0.39 -0.75 4.62 3.95 2p8iD1 TRP 27 HB2 -0.29 0.03 0.08 -0.04 3.23 3.02 2p8iD1 TRP 27 HB3 -0.09 0.08 0.16 -0.04 3.23 3.33 2p8iD1 TRP 27 HD1 -0.10 0.02 -0.18 -0.04 7.22 6.92 2p8iD1 TRP 27 HE1 -0.12 -0.00 -0.05 -0.04 10.20 9.99 2p8iD1 TRP 27 HE3 -2.39 0.02 -0.03 -0.04 7.59 5.15 2p8iD1 TRP 27 HZ2 -0.15 0.00 -0.02 -0.04 7.44 7.23 2p8iD1 TRP 27 HZ3 -0.61 -0.02 0.00 -0.04 7.13 6.46 2p8iD1 TRP 27 HH2 -0.19 -0.00 -0.01 -0.04 7.19 6.95 2p8iD1 THR 28 H 0.20 0.62 -0.06 -0.55 8.28 8.49 2p8iD1 THR 28 HA 0.01 -0.01 0.49 -0.75 4.39 4.13 2p8iD1 THR 28 HB 0.08 0.10 0.17 -0.04 4.32 4.63 2p8iD1 THR 28 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 2p8iD1 LEU 29 H 0.08 0.58 -0.18 -0.55 8.37 8.30 2p8iD1 LEU 29 HA 0.09 0.02 0.43 -0.75 4.35 4.14 2p8iD1 LEU 29 HB2 0.09 0.05 0.09 -0.04 1.64 1.83 2p8iD1 LEU 29 HB3 0.19 0.11 0.11 -0.04 1.64 2.01 2p8iD1 LEU 29 HG 0.23 -0.07 -0.22 -0.04 1.64 1.54 2p8iD1 LEU 29 HD13 0.09 0.00 -0.02 -0.04 0.93 0.96 2p8iD1 LEU 29 HD23 0.12 0.01 -0.04 -0.04 0.89 0.94 2p8iD1 ARG 30 H -0.08 0.50 -0.26 -0.55 8.46 8.07 2p8iD1 ARG 30 HA -0.10 -0.01 0.33 -0.75 4.34 3.80 2p8iD1 ARG 30 HB2 -0.76 0.11 0.10 -0.04 1.90 1.31 2p8iD1 ARG 30 HB3 -0.87 0.11 0.16 -0.04 1.80 1.16 2p8iD1 ARG 30 HG2 -0.64 -0.03 -0.09 -0.04 1.67 0.87 2p8iD1 ARG 30 HG3 -0.55 -0.05 0.01 -0.04 1.67 1.05 2p8iD1 ARG 30 HD2 -1.69 -0.00 -0.08 -0.04 3.22 1.41 2p8iD1 ARG 30 HD3 -0.71 -0.03 -0.04 -0.04 3.22 2.39 2p8iD1 GLU 31 H -0.39 0.58 -0.16 -0.55 8.60 8.09 2p8iD1 GLU 31 HA -0.29 -0.01 0.35 -0.75 4.29 3.58 2p8iD1 GLU 31 HB2 -0.16 0.17 0.16 -0.04 2.09 2.22 2p8iD1 GLU 31 HB3 -0.12 -0.06 0.04 -0.04 1.99 1.80 2p8iD1 GLU 31 HG2 -1.00 0.16 0.05 -0.04 2.34 1.50 2p8iD1 GLU 31 HG3 -0.22 -0.05 -0.01 -0.04 2.34 2.02 2p8iD1 GLN 32 H 0.01 0.43 -0.26 -0.55 8.47 8.11 2p8iD1 GLN 32 HA 0.10 0.01 0.52 -0.75 4.36 4.24 2p8iD1 GLN 32 HB2 0.13 -0.00 0.09 -0.04 2.15 2.32 2p8iD1 GLN 32 HB3 0.25 0.14 0.13 -0.04 2.02 2.50 2p8iD1 GLN 32 HG2 0.39 0.02 -0.04 -0.04 2.40 2.73 2p8iD1 GLN 32 HG3 0.57 -0.03 -0.17 -0.04 2.39 2.71 2p8iD1 GLN 32 HE21 0.17 -0.02 -0.01 -0.04 6.97 7.07 2p8iD1 GLN 32 HE22 0.37 0.02 -0.02 -0.04 7.69 8.01 2p8iD1 ILE 33 H 0.14 0.62 -0.12 -0.55 8.25 8.35 2p8iD1 ILE 33 HA 0.30 0.01 0.42 -0.75 4.18 4.16 2p8iD1 ILE 33 HB 0.06 0.10 0.13 -0.04 1.89 2.15 2p8iD1 ILE 33 HG12 0.13 -0.06 -0.07 -0.04 1.49 1.46 2p8iD1 ILE 33 HG13 0.37 0.15 -0.03 -0.04 1.21 1.67 2p8iD1 ILE 33 HG23 -0.07 -0.02 -0.21 -0.04 0.93 0.59 2p8iD1 ILE 33 HD13 0.21 -0.02 -0.16 -0.04 0.88 0.87 2p8iD1 GLU 34 H -0.03 0.70 -0.09 -0.55 8.60 8.64 2p8iD1 GLU 34 HA -0.01 -0.03 0.31 -0.75 4.29 3.80 2p8iD1 GLU 34 HB2 -0.10 0.17 0.18 -0.04 2.09 2.30 2p8iD1 GLU 34 HB3 -0.07 -0.06 -0.01 -0.04 1.99 1.81 2p8iD1 GLU 34 HG2 -0.11 -0.07 0.02 -0.04 2.34 2.14 2p8iD1 GLU 34 HG3 -0.19 0.19 0.03 -0.04 2.34 2.34 2p8iD1 ALA 35 H 0.01 0.49 -0.26 -0.55 8.40 8.09 2p8iD1 ALA 35 HA -0.03 -0.01 0.32 -0.75 4.34 3.86 2p8iD1 ALA 35 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2p8iD1 HIS 36 H 0.07 0.42 -0.24 -0.55 8.41 8.11 2p8iD1 HIS 36 HA -0.33 0.06 0.39 -0.75 4.63 4.00 2p8iD1 HIS 36 HB2 -0.13 -0.00 0.08 -0.04 3.26 3.17 2p8iD1 HIS 36 HB3 -0.48 0.05 0.07 -0.04 3.20 2.80 2p8iD1 HIS 36 HD2 -0.12 -0.02 0.00 -0.04 6.97 6.78 2p8iD1 HIS 36 HE1 -1.12 -0.04 -0.03 -0.04 7.75 6.51 2p8iD1 TRP 37 H 0.04 0.46 -0.17 -0.55 7.97 7.75 2p8iD1 TRP 37 HA -0.22 0.17 0.81 -0.75 4.62 4.63 2p8iD1 TRP 37 HB2 -0.18 0.20 -0.01 -0.04 3.23 3.20 2p8iD1 TRP 37 HB3 -0.18 -0.16 0.05 -0.04 3.23 2.89 2p8iD1 TRP 37 HD1 -0.50 0.07 0.04 -0.04 7.22 6.79 2p8iD1 TRP 37 HE1 -3.40 0.01 -0.11 -0.04 10.20 6.65 2p8iD1 TRP 37 HE3 -0.21 -0.05 -0.05 -0.04 7.59 7.25 2p8iD1 TRP 37 HZ2 -0.90 0.02 -0.08 -0.04 7.44 6.45 2p8iD1 TRP 37 HZ3 -0.18 -0.07 -0.05 -0.04 7.13 6.79 2p8iD1 TRP 37 HH2 -0.18 -0.08 -0.43 -0.04 7.19 6.46 2p8iD1 SER 38 H -0.06 0.25 -0.15 -0.55 8.46 7.96 2p8iD1 SER 38 HA 0.01 -0.03 0.52 -0.75 4.49 4.24 2p8iD1 SER 38 HB2 -0.03 -0.07 0.06 -0.04 3.95 3.87 2p8iD1 SER 38 HB3 -0.03 0.11 0.17 -0.04 3.93 4.15 2p8iD1 GLY 39 H 0.02 0.15 0.26 -0.55 8.43 8.31 2p8iD1 GLY 39 HA2 0.01 -0.02 0.39 -0.51 4.01 3.87 2p8iD1 GLY 39 HA3 -0.01 0.15 0.54 -0.51 4.01 4.18 2p8iD1 LYS 40 H 0.08 0.60 -0.21 -0.55 8.42 8.33 2p8iD1 LYS 40 HA 0.08 0.11 0.65 -0.75 4.32 4.40 2p8iD1 LYS 40 HB2 0.35 0.09 0.01 -0.04 1.87 2.28 2p8iD1 LYS 40 HB3 0.22 -0.13 0.10 -0.04 1.79 1.94 2p8iD1 LYS 40 HG2 0.00 0.08 -0.25 -0.04 1.46 1.25 2p8iD1 LYS 40 HG3 -0.02 0.05 -0.04 -0.04 1.46 1.41 2p8iD1 LYS 40 HD2 0.04 -0.07 -0.01 -0.04 1.69 1.61 2p8iD1 LYS 40 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.58 2p8iD1 LYS 40 HE2 -0.06 -0.06 -0.03 -0.04 2.99 2.80 2p8iD1 LYS 40 HE3 -0.07 0.05 -0.06 -0.04 2.99 2.86 2p8iD1 LEU 41 H 0.07 0.24 0.11 -0.55 8.37 8.24 2p8iD1 LEU 41 HA 0.10 0.13 0.60 -0.75 4.35 4.42 2p8iD1 LEU 41 HB2 0.05 0.02 0.04 -0.04 1.64 1.70 2p8iD1 LEU 41 HB3 -0.04 0.05 -0.16 -0.04 1.64 1.45 2p8iD1 LEU 41 HG 0.04 0.05 -0.12 -0.04 1.64 1.57 2p8iD1 LEU 41 HD13 -0.01 -0.02 -0.46 -0.04 0.93 0.40 2p8iD1 LEU 41 HD23 -0.43 -0.01 -0.16 -0.04 0.89 0.25 2p8iD1 GLN 42 H 0.07 0.59 0.35 -0.55 8.47 8.94 2p8iD1 GLN 42 HA 0.03 0.13 0.90 -0.75 4.36 4.66 2p8iD1 GLN 42 HB2 0.03 -0.06 0.20 -0.04 2.15 2.27 2p8iD1 GLN 42 HB3 0.03 0.03 0.01 -0.04 2.02 2.04 2p8iD1 GLN 42 HG2 0.03 0.01 -0.01 -0.04 2.40 2.40 2p8iD1 GLN 42 HG3 0.04 0.01 -0.17 -0.04 2.39 2.23 2p8iD1 GLN 42 HE21 0.06 -0.01 -0.05 -0.04 6.97 6.92 2p8iD1 GLN 42 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 2p8iD1 LEU 43 H 0.01 0.20 0.16 -0.55 8.37 8.19 2p8iD1 LEU 43 HA 0.03 0.27 0.97 -0.75 4.35 4.87 2p8iD1 LEU 43 HB2 -0.00 -0.02 -0.04 -0.04 1.64 1.54 2p8iD1 LEU 43 HB3 -0.01 -0.04 0.15 -0.04 1.64 1.69 2p8iD1 LEU 43 HG -0.03 0.20 -0.19 -0.04 1.64 1.58 2p8iD1 LEU 43 HD13 0.04 0.02 -0.03 -0.04 0.93 0.92 2p8iD1 LEU 43 HD23 -0.13 -0.02 -0.05 -0.04 0.89 0.65 2p8iD1 GLY 44 H 0.08 0.65 0.31 -0.55 8.43 8.92 2p8iD1 GLY 44 HA2 0.05 0.09 0.56 -0.51 4.01 4.20 2p8iD1 GLY 44 HA3 0.10 -0.05 0.40 -0.51 4.01 3.95 2p8iD1 ARG 45 H 0.04 0.06 0.16 -0.55 8.46 8.16 2p8iD1 ARG 45 HA 0.03 0.11 0.43 -0.75 4.34 4.15 2p8iD1 ARG 45 HB2 -0.20 -0.03 0.08 -0.04 1.90 1.71 2p8iD1 ARG 45 HB3 -0.14 0.06 -0.02 -0.04 1.80 1.66 2p8iD1 ARG 45 HG2 0.01 0.02 0.02 -0.04 1.67 1.69 2p8iD1 ARG 45 HG3 0.02 0.04 0.03 -0.04 1.67 1.72 2p8iD1 ARG 45 HD2 0.04 0.03 0.02 -0.04 3.22 3.27 2p8iD1 ARG 45 HD3 0.04 -0.08 0.08 -0.04 3.22 3.22 2p8iD1 PHE 46 H 0.21 0.12 0.14 -0.55 8.34 8.25 2p8iD1 PHE 46 HA 0.27 0.16 0.67 -0.75 4.62 4.96 2p8iD1 PHE 46 HB2 0.20 0.02 0.10 -0.04 3.15 3.43 2p8iD1 PHE 46 HB3 0.24 -0.04 0.19 -0.04 3.06 3.41 2p8iD1 PHE 46 HD2 0.07 -0.00 -0.10 -0.04 7.28 7.20 2p8iD1 PHE 46 HE2 0.09 -0.01 -0.24 -0.04 7.38 7.18 2p8iD1 PHE 46 HZ -0.04 0.06 -0.06 -0.04 7.32 7.24 2p8iD1 HIS 47 H 0.17 0.76 0.32 -0.55 8.41 9.12 2p8iD1 HIS 47 HA -0.00 0.02 0.57 -0.75 4.63 4.46 2p8iD1 HIS 47 HB2 -0.00 0.04 0.33 -0.04 3.26 3.58 2p8iD1 HIS 47 HB3 -0.06 0.05 0.05 -0.04 3.20 3.19 2p8iD1 HIS 47 HD2 0.16 0.07 -0.04 -0.04 6.97 7.11 2p8iD1 HIS 47 HE1 0.08 -0.03 -0.04 -0.04 7.75 7.71 2p8iD1 GLU 48 H -0.16 0.20 0.12 -0.55 8.60 8.20 2p8iD1 GLU 48 HA -0.75 0.15 0.62 -0.75 4.29 3.56 2p8iD1 GLU 48 HB2 -0.36 0.00 0.12 -0.04 2.09 1.81 2p8iD1 GLU 48 HB3 -0.94 -0.03 0.15 -0.04 1.99 1.13 2p8iD1 GLU 48 HG2 0.19 0.01 -0.19 -0.04 2.34 2.30 2p8iD1 GLU 48 HG3 0.11 0.10 -0.20 -0.04 2.34 2.31 2p8iD1 ARG 49 H -0.43 0.30 -0.49 -0.55 8.46 7.29 2p8iD1 ARG 49 HA -0.70 0.10 0.26 -0.75 4.34 3.24 2p8iD1 ARG 49 HB2 -0.15 0.07 0.09 -0.04 1.90 1.87 2p8iD1 ARG 49 HB3 -0.33 0.04 0.03 -0.04 1.80 1.50 2p8iD1 ARG 49 HG2 -0.15 -0.17 -0.20 -0.04 1.67 1.11 2p8iD1 ARG 49 HG3 -0.11 0.11 -0.50 -0.04 1.67 1.13 2p8iD1 ARG 49 HD2 -0.05 -0.05 -0.09 -0.04 3.22 2.99 2p8iD1 ARG 49 HD3 -0.07 0.07 -0.05 -0.04 3.22 3.13 2p8iD1 PRO 50 HA -0.02 0.06 0.45 -0.51 4.44 4.42 2p8iD1 PRO 50 HB2 -0.00 -0.07 0.03 -0.04 2.28 2.19 2p8iD1 PRO 50 HB3 -0.01 0.22 0.15 -0.04 2.02 2.33 2p8iD1 PRO 50 HG2 0.07 -0.02 0.06 -0.04 2.03 2.09 2p8iD1 PRO 50 HG3 0.12 0.19 -0.15 -0.04 2.03 2.15 2p8iD1 PRO 50 HD2 0.03 0.05 0.16 -0.04 3.68 3.88 2p8iD1 PRO 50 HD3 0.24 0.09 0.10 -0.04 3.65 4.04 2p8iD1 VAL 51 H -0.02 0.19 0.20 -0.55 8.24 8.06 2p8iD1 VAL 51 HA -0.05 0.20 0.84 -0.75 4.13 4.36 2p8iD1 VAL 51 HB -0.12 -0.06 0.04 -0.04 2.12 1.94 2p8iD1 VAL 51 HG13 -0.14 0.06 -0.23 -0.04 0.97 0.62 2p8iD1 VAL 51 HG23 -0.31 -0.01 -0.09 -0.04 0.95 0.49 2p8iD1 GLY 52 H -0.04 0.12 0.09 -0.55 8.43 8.05 2p8iD1 GLY 52 HA2 -0.07 0.04 0.31 -0.51 4.01 3.79 2p8iD1 GLY 52 HA3 -0.07 0.04 0.36 -0.51 4.01 3.83 2p8iD1 PRO 53 HA -0.17 0.23 0.58 -0.51 4.44 4.57 2p8iD1 PRO 53 HB2 -0.25 -0.05 -0.04 -0.04 2.28 1.90 2p8iD1 PRO 53 HB3 -0.32 0.01 -0.04 -0.04 2.02 1.63 2p8iD1 PRO 53 HG2 -0.86 0.06 -0.10 -0.04 2.03 1.10 2p8iD1 PRO 53 HG3 -0.44 -0.01 -0.03 -0.04 2.03 1.51 2p8iD1 PRO 53 HD2 -0.43 0.15 0.18 -0.04 3.68 3.54 2p8iD1 PRO 53 HD3 -0.21 0.05 0.11 -0.04 3.65 3.55 2p8iD1 HIS 54 H -0.21 0.59 -0.30 -0.55 8.41 7.95 2p8iD1 HIS 54 HA 0.00 0.11 0.46 -0.75 4.63 4.45 2p8iD1 HIS 54 HB2 -0.11 -0.06 0.14 -0.04 3.26 3.20 2p8iD1 HIS 54 HB3 -0.23 0.05 -0.03 -0.04 3.20 2.94 2p8iD1 HIS 54 HD2 -0.06 0.06 -0.03 -0.04 6.97 6.90 2p8iD1 HIS 54 HE1 -0.18 0.01 -0.13 -0.04 7.75 7.41 2p8iD1 PRO 55 HA -0.04 0.17 0.47 -0.51 4.44 4.52 2p8iD1 PRO 55 HB2 -0.00 -0.01 0.09 -0.04 2.28 2.31 2p8iD1 PRO 55 HB3 -0.00 0.05 0.03 -0.04 2.02 2.05 2p8iD1 PRO 55 HG2 -0.00 0.00 0.01 -0.04 2.03 2.00 2p8iD1 PRO 55 HG3 0.11 0.22 -0.11 -0.04 2.03 2.21 2p8iD1 PRO 55 HD2 0.01 0.08 0.13 -0.04 3.68 3.86 2p8iD1 PRO 55 HD3 0.06 0.16 0.26 -0.04 3.65 4.09 2p8iD1 TRP 57 HA -0.38 0.02 -0.00 -0.75 4.62 3.51 2p8iD1 TRP 57 HB2 -1.40 -0.07 -0.25 -0.04 3.23 1.47 2p8iD1 TRP 57 HB3 -1.04 0.16 0.09 -0.04 3.23 2.40 2p8iD1 TRP 57 HD1 -0.22 0.03 -0.14 -0.04 7.22 6.86 2p8iD1 TRP 57 HE1 -0.08 0.01 0.01 -0.04 10.20 10.10 2p8iD1 TRP 57 HE3 0.11 0.03 -0.23 -0.04 7.59 7.47 2p8iD1 TRP 57 HZ2 -0.01 0.01 0.05 -0.04 7.44 7.45 2p8iD1 TRP 57 HZ3 0.17 -0.00 -0.10 -0.04 7.13 7.16 2p8iD1 TRP 57 HH2 0.05 -0.01 0.03 -0.04 7.19 7.23 2p8iD1 SER 58 H -0.09 0.48 0.32 -0.55 8.46 8.63 2p8iD1 SER 58 HA 0.24 0.38 0.85 -0.75 4.49 5.21 2p8iD1 SER 58 HB2 0.22 -0.03 -0.00 -0.04 3.95 4.09 2p8iD1 SER 58 HB3 -0.08 0.07 -0.41 -0.04 3.93 3.48 2p8iD1 TYR 59 H 0.06 0.49 0.33 -0.55 8.29 8.61 2p8iD1 TYR 59 HA 0.31 0.15 0.30 -0.75 4.56 4.56 2p8iD1 TYR 59 HB2 0.18 0.05 -0.02 -0.04 3.06 3.23 2p8iD1 TYR 59 HB3 0.29 0.01 0.18 -0.04 2.98 3.42 2p8iD1 TYR 59 HD2 0.21 0.01 -0.27 -0.04 7.15 7.06 2p8iD1 TYR 59 HE2 0.09 -0.03 -0.15 -0.04 6.85 6.72 2p8iD1 GLN 60 H 0.26 0.13 0.16 -0.55 8.47 8.47 2p8iD1 GLN 60 HA -0.26 0.37 0.95 -0.75 4.36 4.67 2p8iD1 GLN 60 HB2 0.06 -0.00 0.01 -0.04 2.15 2.17 2p8iD1 GLN 60 HB3 0.04 -0.12 0.11 -0.04 2.02 2.01 2p8iD1 GLN 60 HG2 -0.29 -0.03 -0.43 -0.04 2.40 1.61 2p8iD1 GLN 60 HG3 -0.64 0.11 -0.02 -0.04 2.39 1.80 2p8iD1 GLN 60 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.84 2p8iD1 GLN 60 HE22 0.24 0.04 -0.08 -0.04 7.69 7.85 2p8iD1 LEU 61 H -0.19 0.85 0.45 -0.55 8.37 8.93 2p8iD1 LEU 61 HA 0.01 0.27 0.98 -0.75 4.35 4.86 2p8iD1 LEU 61 HB2 0.03 -0.11 0.11 -0.04 1.64 1.63 2p8iD1 LEU 61 HB3 -0.05 0.02 -0.02 -0.04 1.64 1.54 2p8iD1 LEU 61 HG -0.03 -0.00 -0.18 -0.04 1.64 1.39 2p8iD1 LEU 61 HD13 -0.20 -0.00 -0.12 -0.04 0.93 0.56 2p8iD1 LEU 61 HD23 0.08 0.04 -0.21 -0.04 0.89 0.77 2p8iD1 ALA 62 H 0.04 0.65 0.36 -0.55 8.40 8.91 2p8iD1 ALA 62 HA 0.06 0.31 1.15 -0.75 4.34 5.10 2p8iD1 ALA 62 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.42 2p8iD1 PHE 63 H -0.21 0.65 0.39 -0.55 8.34 8.61 2p8iD1 PHE 63 HA 0.04 0.13 0.87 -0.75 4.62 4.90 2p8iD1 PHE 63 HB2 -0.01 -0.04 0.10 -0.04 3.15 3.16 2p8iD1 PHE 63 HB3 -0.06 0.10 -0.24 -0.04 3.06 2.81 2p8iD1 PHE 63 HD2 -0.05 0.01 -0.43 -0.04 7.28 6.76 2p8iD1 PHE 63 HE2 -0.25 -0.03 -0.20 -0.04 7.38 6.86 2p8iD1 PHE 63 HZ -0.32 0.03 -0.22 -0.04 7.32 6.77 2p8iD1 THR 64 H 0.24 0.18 0.21 -0.55 8.28 8.36 2p8iD1 THR 64 HA 0.10 0.23 0.72 -0.75 4.39 4.68 2p8iD1 THR 64 HB 0.10 0.00 0.21 -0.04 4.32 4.59 2p8iD1 THR 64 HG23 0.08 0.06 0.08 -0.04 1.22 1.40 2p8iD1 GLN 65 H 0.15 0.32 0.14 -0.55 8.47 8.54 2p8iD1 GLN 65 HA 0.33 0.10 0.49 -0.75 4.36 4.52 2p8iD1 GLN 65 HB2 0.16 0.13 0.07 -0.04 2.15 2.48 2p8iD1 GLN 65 HB3 0.10 0.02 0.10 -0.04 2.02 2.21 2p8iD1 GLN 65 HG2 0.07 0.07 -0.01 -0.04 2.40 2.49 2p8iD1 GLN 65 HG3 0.09 -0.05 -0.09 -0.04 2.39 2.30 2p8iD1 GLN 65 HE21 -0.10 0.03 0.01 -0.04 6.97 6.86 2p8iD1 GLN 65 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 2p8iD1 GLU 66 H 0.13 0.10 -0.20 -0.55 8.60 8.09 2p8iD1 GLU 66 HA 0.10 0.16 0.47 -0.75 4.29 4.26 2p8iD1 GLU 66 HB2 0.09 0.01 0.06 -0.04 2.09 2.20 2p8iD1 GLU 66 HB3 0.07 0.06 0.11 -0.04 1.99 2.19 2p8iD1 GLU 66 HG2 0.05 0.06 0.03 -0.04 2.34 2.45 2p8iD1 GLU 66 HG3 0.06 0.04 -0.00 -0.04 2.34 2.39 2p8iD1 GLN 67 H 0.21 0.30 -0.38 -0.55 8.47 8.04 2p8iD1 GLN 67 HA 0.11 0.00 0.75 -0.75 4.36 4.46 2p8iD1 GLN 67 HB2 0.23 0.02 0.07 -0.04 2.15 2.43 2p8iD1 GLN 67 HB3 0.05 0.00 0.12 -0.04 2.02 2.15 2p8iD1 GLN 67 HG2 0.12 0.00 -0.02 -0.04 2.40 2.46 2p8iD1 GLN 67 HG3 0.13 -0.22 -0.11 -0.04 2.39 2.15 2p8iD1 GLN 67 HE21 0.09 0.02 0.09 -0.04 6.97 7.12 2p8iD1 GLN 67 HE22 0.09 -0.05 0.08 -0.04 7.69 7.77 2p8iD1 PHE 68 H 0.27 0.34 -0.31 -0.55 8.34 8.08 2p8iD1 PHE 68 HA -0.07 0.05 0.20 -0.75 4.62 4.05 2p8iD1 PHE 68 HB2 -0.14 0.03 0.09 -0.04 3.15 3.09 2p8iD1 PHE 68 HB3 -0.08 0.10 0.15 -0.04 3.06 3.19 2p8iD1 PHE 68 HD2 -0.98 -0.01 -0.19 -0.04 7.28 6.06 2p8iD1 PHE 68 HE2 -1.37 0.03 -0.11 -0.04 7.38 5.88 2p8iD1 PHE 68 HZ -0.55 0.05 -0.09 -0.04 7.32 6.69 2p8iD1 ALA 69 H 0.16 0.20 -0.13 -0.55 8.40 8.08 2p8iD1 ALA 69 HA 0.01 0.08 0.25 -0.75 4.34 3.92 2p8iD1 ALA 69 HB3 0.09 0.03 0.04 -0.04 1.41 1.53 2p8iD1 ASP 70 H 0.04 0.11 -0.28 -0.55 8.40 7.72 2p8iD1 ASP 70 HA 0.12 0.07 0.30 -0.75 4.63 4.36 2p8iD1 ASP 70 HB2 0.19 0.03 0.10 -0.04 2.71 3.00 2p8iD1 ASP 70 HB3 0.34 0.05 -0.02 -0.04 2.70 3.03 2p8iD1 LEU 71 H -0.20 0.50 -0.12 -0.55 8.37 8.01 2p8iD1 LEU 71 HA -0.72 0.07 0.31 -0.75 4.35 3.26 2p8iD1 LEU 71 HB2 -1.10 0.01 0.02 -0.04 1.64 0.53 2p8iD1 LEU 71 HB3 -0.91 0.05 0.02 -0.04 1.64 0.76 2p8iD1 LEU 71 HG -0.90 -0.01 -0.35 -0.04 1.64 0.34 2p8iD1 LEU 71 HD13 -1.60 -0.00 -0.06 -0.04 0.93 -0.78 2p8iD1 LEU 71 HD23 -1.64 -0.01 -0.17 -0.04 0.89 -0.97 2p8iD1 VAL 72 H -0.55 0.69 -0.03 -0.55 8.24 7.80 2p8iD1 VAL 72 HA -0.39 0.02 0.40 -0.75 4.13 3.41 2p8iD1 VAL 72 HB -0.93 0.12 0.06 -0.04 2.12 1.32 2p8iD1 VAL 72 HG13 -0.41 -0.01 -0.12 -0.04 0.97 0.39 2p8iD1 VAL 72 HG23 -1.12 -0.01 -0.05 -0.04 0.95 -0.27 2p8iD1 GLY 73 H -0.14 0.61 -0.14 -0.55 8.43 8.21 2p8iD1 GLY 73 HA2 -0.04 0.00 0.47 -0.51 4.01 3.93 2p8iD1 GLY 73 HA3 0.02 0.09 0.29 -0.51 4.01 3.90 2p8iD1 TRP 74 H 0.23 0.48 -0.25 -0.55 7.97 7.88 2p8iD1 TRP 74 HA 0.01 -0.00 0.46 -0.75 4.62 4.33 2p8iD1 TRP 74 HB2 0.23 0.05 0.13 -0.04 3.23 3.61 2p8iD1 TRP 74 HB3 0.12 0.10 0.17 -0.04 3.23 3.57 2p8iD1 TRP 74 HD1 -0.01 -0.02 -0.01 -0.04 7.22 7.13 2p8iD1 TRP 74 HE1 -0.48 -0.01 -0.04 -0.04 10.20 9.62 2p8iD1 TRP 74 HE3 -0.12 0.06 -0.23 -0.04 7.59 7.26 2p8iD1 TRP 74 HZ2 -0.12 -0.00 -0.10 -0.04 7.44 7.18 2p8iD1 TRP 74 HZ3 -0.04 -0.02 -0.14 -0.04 7.13 6.89 2p8iD1 TRP 74 HH2 0.09 -0.02 -0.23 -0.04 7.19 6.99 2p8iD1 LEU 75 H 0.11 0.68 -0.06 -0.55 8.37 8.56 2p8iD1 LEU 75 HA -0.08 0.02 0.36 -0.75 4.35 3.89 2p8iD1 LEU 75 HB2 -0.14 0.06 0.08 -0.04 1.64 1.59 2p8iD1 LEU 75 HB3 -0.09 -0.03 -0.05 -0.04 1.64 1.44 2p8iD1 LEU 75 HG -0.03 0.16 -0.00 -0.04 1.64 1.72 2p8iD1 LEU 75 HD13 -0.28 -0.03 -0.15 -0.04 0.93 0.43 2p8iD1 LEU 75 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.86 2p8iD1 THR 76 H -0.08 0.53 -0.30 -0.55 8.28 7.90 2p8iD1 THR 76 HA -0.08 -0.00 0.43 -0.75 4.39 3.98 2p8iD1 THR 76 HB -0.05 0.12 0.17 -0.04 4.32 4.53 2p8iD1 THR 76 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 2p8iD1 LEU 77 H -0.08 0.45 -0.17 -0.55 8.37 8.03 2p8iD1 LEU 77 HA -0.06 0.03 0.50 -0.75 4.35 4.07 2p8iD1 LEU 77 HB2 -0.20 0.11 0.13 -0.04 1.64 1.64 2p8iD1 LEU 77 HB3 -0.12 -0.08 0.07 -0.04 1.64 1.47 2p8iD1 LEU 77 HG -0.03 0.19 0.09 -0.04 1.64 1.85 2p8iD1 LEU 77 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 2p8iD1 LEU 77 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.80 2p8iD1 ASN 78 H -0.23 0.31 -0.39 -0.55 8.53 7.67 2p8iD1 ASN 78 HA -0.28 0.15 0.73 -0.75 4.76 4.61 2p8iD1 ASN 78 HB2 -1.21 0.10 -0.01 -0.04 2.88 1.72 2p8iD1 ASN 78 HB3 -0.68 -0.08 0.09 -0.04 2.79 2.08 2p8iD1 ASN 78 HD21 -0.81 -0.07 -0.03 -0.04 7.03 6.08 2p8iD1 ASN 78 HD22 -2.70 0.02 -0.03 -0.04 7.74 4.99 2p8iD1 HIS 79 H 0.05 0.37 -0.05 -0.55 8.41 8.23 2p8iD1 HIS 79 HA -0.09 0.03 0.36 -0.75 4.63 4.17 2p8iD1 HIS 79 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.30 2p8iD1 HIS 79 HB3 -0.08 0.17 0.13 -0.04 3.20 3.37 2p8iD1 HIS 79 HD2 -0.08 0.25 0.08 -0.04 6.97 7.19 2p8iD1 HIS 79 HE1 0.01 -0.17 -0.22 -0.04 7.75 7.32 2p8iD1 GLY 80 H -0.32 0.11 -0.37 -0.55 8.43 7.31 2p8iD1 GLY 80 HA2 -0.22 0.03 0.27 -0.51 4.01 3.58 2p8iD1 GLY 80 HA3 -0.14 -0.03 0.52 -0.51 4.01 3.85 2p8iD1 ALA 81 H -0.05 0.09 0.16 -0.55 8.40 8.06 2p8iD1 ALA 81 HA -0.01 0.19 0.65 -0.75 4.34 4.41 2p8iD1 ALA 81 HB3 0.03 -0.02 0.08 -0.04 1.41 1.46 2p8iD1 LEU 82 H 0.07 0.45 -0.19 -0.55 8.37 8.16 2p8iD1 LEU 82 HA 0.21 0.02 0.81 -0.75 4.35 4.63 2p8iD1 LEU 82 HB2 0.18 0.09 0.15 -0.04 1.64 2.02 2p8iD1 LEU 82 HB3 0.20 0.12 0.04 -0.04 1.64 1.96 2p8iD1 LEU 82 HG 0.11 -0.15 -0.00 -0.04 1.64 1.55 2p8iD1 LEU 82 HD13 0.12 0.01 -0.15 -0.04 0.93 0.87 2p8iD1 LEU 82 HD23 0.19 0.00 0.01 -0.04 0.89 1.05 2p8iD1 ASP 83 H 0.28 0.10 0.20 -0.55 8.40 8.43 2p8iD1 ASP 83 HA 0.25 0.27 0.76 -0.75 4.63 5.15 2p8iD1 ASP 83 HB2 0.38 -0.06 0.11 -0.04 2.71 3.10 2p8iD1 ASP 83 HB3 0.43 0.13 0.06 -0.04 2.70 3.29 2p8iD1 ILE 84 H 0.13 0.56 0.36 -0.55 8.25 8.75 2p8iD1 ILE 84 HA -0.03 0.27 1.07 -0.75 4.18 4.74 2p8iD1 ILE 84 HB -0.09 -0.10 0.14 -0.04 1.89 1.79 2p8iD1 ILE 84 HG12 0.00 -0.03 -0.11 -0.04 1.49 1.32 2p8iD1 ILE 84 HG13 0.02 0.21 -0.37 -0.04 1.21 1.03 2p8iD1 ILE 84 HG23 -0.11 -0.02 -0.28 -0.04 0.93 0.49 2p8iD1 ILE 84 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 2p8iD1 PHE 85 H -0.21 0.61 0.33 -0.55 8.34 8.51 2p8iD1 PHE 85 HA -1.01 0.23 0.91 -0.75 4.62 4.00 2p8iD1 PHE 85 HB2 -0.96 -0.00 0.08 -0.04 3.15 2.22 2p8iD1 PHE 85 HB3 -0.54 -0.02 0.20 -0.04 3.06 2.65 2p8iD1 PHE 85 HD2 -0.82 0.03 0.02 -0.04 7.28 6.47 2p8iD1 PHE 85 HE2 -0.05 -0.02 -0.04 -0.04 7.38 7.22 2p8iD1 PHE 85 HZ -0.32 -0.04 -0.07 -0.04 7.32 6.85 2p8iD1 LEU 86 H -0.50 0.85 0.45 -0.55 8.37 8.62 2p8iD1 LEU 86 HA -0.34 0.30 1.19 -0.75 4.35 4.75 2p8iD1 LEU 86 HB2 -0.05 -0.05 -0.00 -0.04 1.64 1.49 2p8iD1 LEU 86 HB3 0.11 -0.01 -0.01 -0.04 1.64 1.68 2p8iD1 LEU 86 HG -0.14 -0.00 -0.28 -0.04 1.64 1.18 2p8iD1 LEU 86 HD13 -0.14 0.02 -0.26 -0.04 0.93 0.51 2p8iD1 LEU 86 HD23 -0.14 -0.01 -0.13 -0.04 0.89 0.56 2p8iD1 HIS 87 H -0.40 0.58 0.39 -0.55 8.41 8.44 2p8iD1 HIS 87 HA -0.11 0.30 0.59 -0.75 4.63 4.65 2p8iD1 HIS 87 HB2 -0.30 0.16 0.02 -0.04 3.26 3.09 2p8iD1 HIS 87 HB3 -0.50 0.02 -0.10 -0.04 3.20 2.56 2p8iD1 HIS 87 HD2 -0.87 0.01 -0.19 -0.04 6.97 5.88 2p8iD1 HIS 87 HE1 -0.25 -0.11 -0.14 -0.04 7.75 7.21 2p8iD1 PRO 88 HA -1.36 0.14 0.83 -0.51 4.44 3.54 2p8iD1 PRO 88 HB2 -0.76 -0.01 -0.02 -0.04 2.28 1.44 2p8iD1 PRO 88 HB3 -1.84 0.01 0.10 -0.04 2.02 0.25 2p8iD1 PRO 88 HG2 -0.35 -0.07 0.02 -0.04 2.03 1.60 2p8iD1 PRO 88 HG3 -0.43 0.06 0.06 -0.04 2.03 1.69 2p8iD1 PRO 88 HD2 -0.18 0.29 0.32 -0.04 3.68 4.07 2p8iD1 PRO 88 HD3 -0.38 0.16 0.19 -0.04 3.65 3.58 2p8iD1 ASN 89 H -0.58 0.67 0.35 -0.55 8.53 8.41 2p8iD1 ASN 89 HA -0.17 0.09 0.88 -0.75 4.76 4.81 2p8iD1 ASN 89 HB2 -0.29 -0.04 0.14 -0.04 2.88 2.65 2p8iD1 ASN 89 HB3 -0.19 -0.04 0.01 -0.04 2.79 2.53 2p8iD1 ASN 89 HD21 -1.22 0.05 -0.33 -0.04 7.03 5.48 2p8iD1 ASN 89 HD22 -0.41 -0.07 -0.34 -0.04 7.74 6.88 2p8iD1 THR 90 H -0.14 0.08 0.07 -0.55 8.28 7.75 2p8iD1 THR 90 HA -0.15 0.38 1.13 -0.75 4.39 5.00 2p8iD1 THR 90 HB -0.10 0.11 0.15 -0.04 4.32 4.43 2p8iD1 THR 90 HG23 -0.20 0.02 -0.24 -0.04 1.22 0.76 2p8iD1 GLY 91 H -0.08 -0.03 0.03 -0.55 8.43 7.80 2p8iD1 GLY 91 HA2 -0.04 0.02 0.27 -0.51 4.01 3.75 2p8iD1 GLY 91 HA3 -0.04 0.27 0.75 -0.51 4.01 4.48 2p8iD1 ASP 92 H -0.05 0.04 -0.12 -0.55 8.40 7.73 2p8iD1 ASP 92 HA -0.02 0.17 0.81 -0.75 4.63 4.84 2p8iD1 ASP 92 HB2 -0.03 0.17 -0.20 -0.04 2.71 2.61 2p8iD1 ASP 92 HB3 -0.04 0.01 0.07 -0.04 2.70 2.70 2p8iD1 ALA 93 H -0.01 0.26 0.07 -0.55 8.40 8.17 2p8iD1 ALA 93 HA 0.06 0.09 0.25 -0.75 4.34 3.99 2p8iD1 ALA 93 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 2p8iD1 LEU 94 H -0.02 0.09 -0.08 -0.55 8.37 7.81 2p8iD1 LEU 94 HA -0.04 0.12 0.40 -0.75 4.35 4.07 2p8iD1 LEU 94 HB2 -0.04 0.02 -0.00 -0.04 1.64 1.57 2p8iD1 LEU 94 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.58 2p8iD1 LEU 94 HG -0.01 -0.01 -0.25 -0.04 1.64 1.33 2p8iD1 LEU 94 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 2p8iD1 LEU 94 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 2p8iD1 ARG 95 H -0.01 0.04 -0.23 -0.55 8.46 7.71 2p8iD1 ARG 95 HA -0.00 0.09 0.41 -0.75 4.34 4.09 2p8iD1 ARG 95 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 2p8iD1 ARG 95 HB3 -0.03 0.03 0.04 -0.04 1.80 1.81 2p8iD1 ARG 95 HG2 -0.03 0.01 -0.19 -0.04 1.67 1.42 2p8iD1 ARG 95 HG3 -0.02 0.03 -0.00 -0.04 1.67 1.63 2p8iD1 ARG 95 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.10 2p8iD1 ARG 95 HD3 -0.04 -0.03 -0.08 -0.04 3.22 3.03 2p8iD1 ASP 96 H -0.01 0.52 -0.16 -0.55 8.40 8.20 2p8iD1 ASP 96 HA -0.06 0.05 0.40 -0.75 4.63 4.26 2p8iD1 ASP 96 HB2 -0.07 -0.00 0.13 -0.04 2.71 2.73 2p8iD1 ASP 96 HB3 -0.10 0.24 0.05 -0.04 2.70 2.84 2p8iD1 HIS 97 H 0.14 0.45 -0.14 -0.55 8.41 8.31 2p8iD1 HIS 97 HA 0.06 0.10 0.48 -0.75 4.63 4.52 2p8iD1 HIS 97 HB2 -0.06 0.03 0.15 -0.04 3.26 3.35 2p8iD1 HIS 97 HB3 -0.01 -0.03 -0.04 -0.04 3.20 3.08 2p8iD1 HIS 97 HD2 0.09 0.01 -0.07 -0.04 6.97 6.95 2p8iD1 HIS 97 HE1 -0.16 -0.08 -0.04 -0.04 7.75 7.42 2p8iD1 ARG 98 H 0.08 0.59 -0.03 -0.55 8.46 8.55 2p8iD1 ARG 98 HA 0.08 0.01 0.40 -0.75 4.34 4.08 2p8iD1 ARG 98 HB2 0.03 -0.04 0.11 -0.04 1.90 1.96 2p8iD1 ARG 98 HB3 0.03 0.01 0.13 -0.04 1.80 1.93 2p8iD1 ARG 98 HG2 0.03 0.04 -0.13 -0.04 1.67 1.57 2p8iD1 ARG 98 HG3 0.03 -0.05 0.04 -0.04 1.67 1.66 2p8iD1 ARG 98 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2p8iD1 ARG 98 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.10 2p8iD1 ASP 99 H 0.04 0.55 -0.08 -0.55 8.40 8.37 2p8iD1 ASP 99 HA 0.05 0.19 0.77 -0.75 4.63 4.88 2p8iD1 ASP 99 HB2 -0.00 0.11 0.02 -0.04 2.71 2.79 2p8iD1 ASP 99 HB3 -0.00 -0.03 0.05 -0.04 2.70 2.68 2p8iD1 ALA 100 H 0.04 0.31 -0.11 -0.55 8.40 8.09 2p8iD1 ALA 100 HA 0.04 0.18 0.88 -0.75 4.34 4.68 2p8iD1 ALA 100 HB3 -0.06 -0.02 0.15 -0.04 1.41 1.43 2p8iD1 ALA 101 H 0.14 0.11 -0.17 -0.55 8.40 7.93 2p8iD1 ALA 101 HA 0.12 0.15 0.77 -0.75 4.34 4.62 2p8iD1 ALA 101 HB3 0.28 0.03 0.09 -0.04 1.41 1.77 2p8iD1 VAL 102 H -0.16 0.73 0.50 -0.55 8.24 8.76 2p8iD1 VAL 102 HA 0.12 0.12 0.78 -0.75 4.13 4.40 2p8iD1 VAL 102 HB 0.06 -0.05 0.04 -0.04 2.12 2.12 2p8iD1 VAL 102 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.93 2p8iD1 VAL 102 HG23 0.21 0.05 -0.20 -0.04 0.95 0.97 2p8iD1 TRP 103 H 0.24 0.23 0.12 -0.55 7.97 8.01 2p8iD1 TRP 103 HA 0.08 0.39 1.08 -0.75 4.62 5.42 2p8iD1 TRP 103 HB2 0.06 -0.04 -0.16 -0.04 3.23 3.05 2p8iD1 TRP 103 HB3 0.08 0.10 -0.52 -0.04 3.23 2.85 2p8iD1 TRP 103 HD1 0.11 0.05 -0.24 -0.04 7.22 7.11 2p8iD1 TRP 103 HE1 0.12 0.07 -0.10 -0.04 10.20 10.24 2p8iD1 TRP 103 HE3 0.11 0.13 -0.20 -0.04 7.59 7.59 2p8iD1 TRP 103 HZ2 -0.13 0.10 0.08 -0.04 7.44 7.44 2p8iD1 TRP 103 HZ3 -0.21 0.02 -0.09 -0.04 7.13 6.81 2p8iD1 TRP 103 HH2 -0.15 0.02 -0.02 -0.04 7.19 7.00 2p8iD1 ILE 104 H 0.08 0.66 0.27 -0.55 8.25 8.71 2p8iD1 ILE 104 HA -0.07 0.09 0.78 -0.75 4.18 4.23 2p8iD1 ILE 104 HB -0.23 -0.03 0.19 -0.04 1.89 1.78 2p8iD1 ILE 104 HG12 -0.14 0.02 -0.07 -0.04 1.49 1.26 2p8iD1 ILE 104 HG13 -0.11 -0.05 -0.15 -0.04 1.21 0.86 2p8iD1 ILE 104 HG23 -0.71 0.02 -0.10 -0.04 0.93 0.11 2p8iD1 ILE 104 HD13 -0.20 -0.01 -0.12 -0.04 0.88 0.50 2p8iD1 GLY 105 H -0.05 0.20 0.08 -0.55 8.43 8.11 2p8iD1 GLY 105 HA2 -0.09 0.02 0.29 -0.51 4.01 3.73 2p8iD1 GLY 105 HA3 0.07 0.15 0.79 -0.51 4.01 4.51 2p8iD1 HIS 106 H 0.20 0.21 0.09 -0.55 8.41 8.36 2p8iD1 HIS 106 HA -0.05 0.15 0.89 -0.75 4.63 4.86 2p8iD1 HIS 106 HB2 -0.08 0.00 -0.02 -0.04 3.26 3.12 2p8iD1 HIS 106 HB3 -0.17 0.05 0.04 -0.04 3.20 3.07 2p8iD1 HIS 106 HD2 -0.04 0.00 -0.03 -0.04 6.97 6.85 2p8iD1 HIS 106 HE1 0.05 0.02 -0.05 -0.04 7.75 7.73 2p8iD1 SER 107 H -0.28 0.11 0.08 -0.55 8.46 7.83 2p8iD1 SER 107 HA -2.20 0.14 0.65 -0.75 4.49 2.33 2p8iD1 SER 107 HB2 -1.31 0.06 0.03 -0.04 3.95 2.69 2p8iD1 SER 107 HB3 -0.95 0.02 0.01 -0.04 3.93 2.97 2p8iD1 HIS 108 H -2.09 0.23 0.13 -0.55 8.41 6.14 2p8iD1 HIS 108 HA -0.27 0.14 0.76 -0.75 4.63 4.50 2p8iD1 HIS 108 HB2 0.10 -0.02 -0.03 -0.04 3.26 3.26 2p8iD1 HIS 108 HB3 0.02 0.06 -0.07 -0.04 3.20 3.17 2p8iD1 HIS 108 HD2 -0.16 0.11 -0.32 -0.04 6.97 6.56 2p8iD1 HIS 108 HE1 0.04 -0.03 -0.08 -0.04 7.75 7.63 2p8iD1 GLU 109 H -0.05 0.14 0.08 -0.55 8.60 8.22 2p8iD1 GLU 109 HA 0.01 0.07 0.70 -0.75 4.29 4.31 2p8iD1 GLU 109 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.17 2p8iD1 GLU 109 HB3 -0.00 0.07 0.03 -0.04 1.99 2.04 2p8iD1 GLU 109 HG2 -0.07 -0.04 0.02 -0.04 2.34 2.22 2p8iD1 GLU 109 HG3 -0.03 -0.00 0.03 -0.04 2.34 2.29 2p8iD1 LEU 110 H 0.08 0.14 0.21 -0.55 8.37 8.25 2p8iD1 LEU 110 HA 0.05 0.15 0.47 -0.75 4.35 4.27 2p8iD1 LEU 110 HB2 0.03 -0.07 0.05 -0.04 1.64 1.60 2p8iD1 LEU 110 HB3 -0.05 0.06 0.00 -0.04 1.64 1.61 2p8iD1 LEU 110 HG 0.18 0.08 0.08 -0.04 1.64 1.95 2p8iD1 LEU 110 HD13 -0.18 0.00 -0.00 -0.04 0.93 0.71 2p8iD1 LEU 110 HD23 -0.27 -0.01 -0.06 -0.04 0.89 0.51 2p8iD1 VAL 111 H -0.05 0.72 0.14 -0.55 8.24 8.50 2p8iD1 VAL 111 HA -0.03 0.08 0.70 -0.75 4.13 4.12 2p8iD1 VAL 111 HB -0.08 0.02 0.12 -0.04 2.12 2.14 2p8iD1 VAL 111 HG13 -0.04 -0.05 -0.03 -0.04 0.97 0.81 2p8iD1 VAL 111 HG23 -0.03 0.04 -0.19 -0.04 0.95 0.73 2p8iD1 LEU 112 H -0.03 0.50 -0.20 -0.55 8.37 8.10 2p8iD1 LEU 112 HA -0.09 0.05 0.24 -0.75 4.35 3.79 2p8iD1 LEU 112 HB2 -0.02 0.02 0.02 -0.04 1.64 1.62 2p8iD1 LEU 112 HB3 -0.03 -0.01 -0.00 -0.04 1.64 1.56 2p8iD1 LEU 112 HG 0.00 0.07 -0.05 -0.04 1.64 1.62 2p8iD1 LEU 112 HD13 0.03 0.02 0.02 -0.04 0.93 0.95 2p8iD1 LEU 112 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 2p8iD1 SER 113 H -0.04 0.08 -0.28 -0.55 8.46 7.67 2p8iD1 SER 113 HA -0.04 0.12 0.43 -0.75 4.49 4.24 2p8iD1 SER 113 HB2 -0.03 0.03 0.04 -0.04 3.95 3.95 2p8iD1 SER 113 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.90 2p8iD1 ALA 114 H -0.07 0.38 -0.50 -0.55 8.40 7.66 2p8iD1 ALA 114 HA -0.05 0.06 0.47 -0.75 4.34 4.07 2p8iD1 ALA 114 HB3 -0.09 -0.01 -0.10 -0.04 1.41 1.17 2p8iD1 LEU 115 H -0.09 0.44 -0.39 -0.55 8.37 7.78 2p8iD1 LEU 115 HA -0.11 0.04 0.53 -0.75 4.35 4.06 2p8iD1 LEU 115 HB2 -0.12 0.18 0.04 -0.04 1.64 1.70 2p8iD1 LEU 115 HB3 -0.14 -0.19 -0.02 -0.04 1.64 1.24 2p8iD1 LEU 115 HG -0.24 0.04 -0.09 -0.04 1.64 1.32 2p8iD1 LEU 115 HD13 -0.46 -0.00 -0.08 -0.04 0.93 0.35 2p8iD1 LEU 115 HD23 -0.35 -0.01 -0.11 -0.04 0.89 0.38 2p8iD1 ASN 116 H -0.06 0.06 0.04 -0.55 8.53 8.02 2p8iD1 ASN 116 HA -0.03 0.01 0.19 -0.75 4.76 4.18 2p8iD1 ASN 116 HB2 -0.04 -0.18 -0.07 -0.04 2.88 2.56 2p8iD1 ASN 116 HB3 -0.04 0.20 -0.24 -0.04 2.79 2.67 2p8iD1 ASN 116 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 2p8iD1 ASN 116 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69