============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 35 1.040 17.138 44.706 76.394 -99.200 -91.000 TRP6 35 1.020 17.244 44.618 74.028 -99.200 -91.000 TYR 36 0.840 9.976 41.170 77.593 -99.200 -91.000 TYR 49 0.840 14.071 44.842 87.057 -99.200 -91.000 PHE 62 1.000 20.848 36.211 78.856 -99.200 -91.000 PHE 71 1.000 16.796 52.512 76.197 -99.200 -91.000 PHE 83 1.000 23.023 29.553 69.237 -99.200 -91.000 TYR 86 0.840 17.979 36.937 72.711 -99.200 -91.000 TYR 87 0.840 10.072 39.438 69.781 -99.200 -91.000 HIS 92 0.900 8.919 57.718 79.792 -99.200 -91.000 PHE 93 1.000 6.651 58.871 75.640 -99.200 -91.000 TYR 94 0.840 -0.293 53.609 79.437 -99.200 -91.000 HIS 96 0.900 3.045 49.802 78.794 -99.200 -91.000 PHE 98 1.000 6.176 43.670 73.586 -99.200 -91.000 PHE 116 1.000 16.352 18.835 44.828 -99.200 -91.000 PHE 118 1.000 9.700 18.404 44.011 -99.200 -91.000 PHE 139 1.000 17.802 28.216 52.707 -99.200 -91.000 TYR 140 0.840 23.974 29.637 58.494 -99.200 -91.000 TRP 148 1.040 7.086 30.623 42.419 -99.200 -91.000 TRP6 148 1.020 7.315 28.449 41.513 -99.200 -91.000 TYR 173 0.840 17.795 28.727 59.131 -99.200 -91.000 TYR 186 0.840 0.457 23.640 34.880 -99.200 -91.000 HIS 189 0.900 0.508 31.457 30.623 -99.200 -91.000 TYR 192 0.840 3.951 26.903 34.419 -99.200 -91.000 HIS 198 0.900 21.807 31.162 50.283 -99.200 -91.000 PHE 209 1.000 7.153 22.593 35.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p8pA1 ALA 1 HA -0.03 -0.01 0.14 -0.75 4.34 3.68 2p8pA1 ALA 1 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 2p8pA1 LEU 2 H -0.02 0.07 0.06 -0.55 8.37 7.93 2p8pA1 LEU 2 HA -0.06 0.05 0.33 -0.75 4.35 3.92 2p8pA1 LEU 2 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 2p8pA1 LEU 2 HB3 0.02 -0.12 0.12 -0.04 1.64 1.62 2p8pA1 LEU 2 HG 0.01 -0.00 -0.09 -0.04 1.64 1.52 2p8pA1 LEU 2 HD13 0.05 0.00 -0.06 -0.04 0.93 0.87 2p8pA1 LEU 2 HD23 0.05 -0.01 -0.19 -0.04 0.89 0.71 2p8pA1 GLN 3 H 0.02 0.01 -0.02 -0.55 8.47 7.94 2p8pA1 GLN 3 HA 0.03 -0.02 0.36 -0.75 4.36 3.97 2p8pA1 GLN 3 HB2 0.02 0.25 0.56 -0.04 2.15 2.93 2p8pA1 GLN 3 HB3 0.03 -0.05 0.06 -0.04 2.02 2.02 2p8pA1 GLN 3 HG2 0.01 0.08 -0.36 -0.04 2.40 2.10 2p8pA1 GLN 3 HG3 0.01 0.01 -0.03 -0.04 2.39 2.35 2p8pA1 GLN 3 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.94 2p8pA1 GLN 3 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 2p8pA1 LEU 4 H 0.05 0.22 0.08 -0.55 8.37 8.16 2p8pA1 LEU 4 HA 0.04 0.34 0.79 -0.75 4.35 4.76 2p8pA1 LEU 4 HB2 0.01 -0.04 -0.21 -0.04 1.64 1.36 2p8pA1 LEU 4 HB3 0.02 0.06 -0.06 -0.04 1.64 1.62 2p8pA1 LEU 4 HG -0.03 -0.05 -0.34 -0.04 1.64 1.18 2p8pA1 LEU 4 HD13 -0.05 0.02 -0.35 -0.04 0.93 0.50 2p8pA1 LEU 4 HD23 -0.12 -0.03 -0.39 -0.04 0.89 0.31 2p8pA1 THR 5 H 0.06 0.75 0.24 -0.55 8.28 8.79 2p8pA1 THR 5 HA 0.07 0.04 0.95 -0.75 4.39 4.70 2p8pA1 THR 5 HB 0.06 0.02 0.09 -0.04 4.32 4.46 2p8pA1 THR 5 HG23 0.05 0.02 -0.12 -0.04 1.22 1.14 2p8pA1 GLN 6 H 0.09 0.08 0.30 -0.55 8.47 8.38 2p8pA1 GLN 6 HA 0.15 0.46 1.03 -0.75 4.36 5.24 2p8pA1 GLN 6 HB2 0.10 -0.03 0.12 -0.04 2.15 2.31 2p8pA1 GLN 6 HB3 0.15 0.03 -0.12 -0.04 2.02 2.04 2p8pA1 GLN 6 HG2 0.17 0.10 -0.12 -0.04 2.40 2.52 2p8pA1 GLN 6 HG3 0.11 -0.13 0.03 -0.04 2.39 2.35 2p8pA1 GLN 6 HE21 0.32 0.22 -0.20 -0.04 6.97 7.27 2p8pA1 GLN 6 HE22 0.32 0.04 -0.22 -0.04 7.69 7.79 2p8pA1 SER 7 H 0.13 0.72 0.38 -0.55 8.46 9.15 2p8pA1 SER 7 HA 0.06 0.30 0.36 -0.75 4.49 4.45 2p8pA1 SER 7 HB2 0.05 -0.02 -0.00 -0.04 3.95 3.94 2p8pA1 SER 7 HB3 0.05 0.09 0.07 -0.04 3.93 4.10 2p8pA1 PRO 8 HA 0.04 0.09 0.46 -0.51 4.44 4.51 2p8pA1 PRO 8 HB2 0.04 -0.16 0.03 -0.04 2.28 2.15 2p8pA1 PRO 8 HB3 0.03 0.24 0.17 -0.04 2.02 2.41 2p8pA1 PRO 8 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 2p8pA1 PRO 8 HG3 0.02 0.04 0.16 -0.04 2.03 2.22 2p8pA1 PRO 8 HD2 0.04 -0.00 -0.01 -0.04 3.68 3.66 2p8pA1 PRO 8 HD3 0.02 0.28 0.80 -0.04 3.65 4.72 2p8pA1 SER 9 H 0.06 0.14 -0.02 -0.55 8.46 8.09 2p8pA1 SER 9 HA 0.05 0.24 0.46 -0.75 4.49 4.49 2p8pA1 SER 9 HB2 0.04 0.08 0.36 -0.04 3.95 4.39 2p8pA1 SER 9 HB3 0.03 0.14 0.13 -0.04 3.93 4.18 2p8pA1 SER 10 H 0.04 0.27 -0.06 -0.55 8.46 8.17 2p8pA1 SER 10 HA 0.06 0.27 0.60 -0.75 4.49 4.67 2p8pA1 SER 10 HB2 0.02 0.07 -0.05 -0.04 3.95 3.95 2p8pA1 SER 10 HB3 0.01 -0.03 -0.06 -0.04 3.93 3.81 2p8pA1 LEU 11 H 0.09 0.54 0.28 -0.55 8.37 8.73 2p8pA1 LEU 11 HA 0.06 0.06 0.73 -0.75 4.35 4.43 2p8pA1 LEU 11 HB2 0.04 0.07 0.05 -0.04 1.64 1.75 2p8pA1 LEU 11 HB3 0.06 -0.04 -0.19 -0.04 1.64 1.43 2p8pA1 LEU 11 HG 0.04 0.10 -0.10 -0.04 1.64 1.64 2p8pA1 LEU 11 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 2p8pA1 LEU 11 HD23 0.07 -0.01 -0.30 -0.04 0.89 0.61 2p8pA1 SER 12 H 0.09 0.19 0.18 -0.55 8.46 8.37 2p8pA1 SER 12 HA 0.19 0.19 0.74 -0.75 4.49 4.85 2p8pA1 SER 12 HB2 0.13 0.01 0.10 -0.04 3.95 4.15 2p8pA1 SER 12 HB3 0.24 0.00 -0.01 -0.04 3.93 4.13 2p8pA1 ALA 13 H 0.21 0.52 0.23 -0.55 8.40 8.80 2p8pA1 ALA 13 HA 0.11 0.05 0.47 -0.75 4.34 4.21 2p8pA1 ALA 13 HB3 0.12 0.05 -0.11 -0.04 1.41 1.42 2p8pA1 SER 14 H 0.09 0.16 0.14 -0.55 8.46 8.30 2p8pA1 SER 14 HA 0.20 0.16 0.88 -0.75 4.49 4.97 2p8pA1 SER 14 HB2 0.05 0.01 0.01 -0.04 3.95 3.98 2p8pA1 SER 14 HB3 0.05 0.05 0.08 -0.04 3.93 4.08 2p8pA1 VAL 15 H 0.16 0.13 0.09 -0.55 8.24 8.08 2p8pA1 VAL 15 HA 0.03 0.03 0.21 -0.75 4.13 3.64 2p8pA1 VAL 15 HB 0.08 -0.03 0.15 -0.04 2.12 2.28 2p8pA1 VAL 15 HG13 0.02 0.02 -0.08 -0.04 0.97 0.90 2p8pA1 VAL 15 HG23 0.16 -0.00 -0.10 -0.04 0.95 0.97 2p8pA1 GLY 16 H -0.05 0.28 0.22 -0.55 8.43 8.34 2p8pA1 GLY 16 HA2 -0.04 0.00 0.38 -0.51 4.01 3.84 2p8pA1 GLY 16 HA3 -0.02 0.15 0.75 -0.51 4.01 4.39 2p8pA1 ASP 17 H -0.02 0.44 -0.11 -0.55 8.40 8.17 2p8pA1 ASP 17 HA -0.03 0.06 0.30 -0.75 4.63 4.21 2p8pA1 ASP 17 HB2 -0.02 -0.01 -0.00 -0.04 2.71 2.64 2p8pA1 ASP 17 HB3 -0.02 -0.06 0.21 -0.04 2.70 2.79 2p8pA1 ARG 18 H -0.05 0.28 0.23 -0.55 8.46 8.37 2p8pA1 ARG 18 HA -0.11 0.20 0.77 -0.75 4.34 4.44 2p8pA1 ARG 18 HB2 -0.06 0.11 -0.06 -0.04 1.90 1.85 2p8pA1 ARG 18 HB3 -0.05 -0.12 0.11 -0.04 1.80 1.69 2p8pA1 ARG 18 HG2 -0.10 0.21 0.29 -0.04 1.67 2.03 2p8pA1 ARG 18 HG3 -0.07 -0.05 0.08 -0.04 1.67 1.58 2p8pA1 ARG 18 HD2 -0.08 0.03 -0.27 -0.04 3.22 2.86 2p8pA1 ARG 18 HD3 -0.07 -0.05 -0.10 -0.04 3.22 2.96 2p8pA1 ILE 19 H -0.14 0.72 0.30 -0.55 8.25 8.59 2p8pA1 ILE 19 HA -0.07 0.14 0.91 -0.75 4.18 4.41 2p8pA1 ILE 19 HB -0.07 -0.00 0.03 -0.04 1.89 1.80 2p8pA1 ILE 19 HG12 -0.20 -0.06 -0.02 -0.04 1.49 1.16 2p8pA1 ILE 19 HG13 -0.19 -0.01 -0.30 -0.04 1.21 0.67 2p8pA1 ILE 19 HG23 -0.06 0.03 -0.41 -0.04 0.93 0.44 2p8pA1 ILE 19 HD13 -0.18 -0.00 -0.17 -0.04 0.88 0.49 2p8pA1 THR 20 H -0.08 0.21 0.16 -0.55 8.28 8.03 2p8pA1 THR 20 HA -0.18 0.35 1.16 -0.75 4.39 4.97 2p8pA1 THR 20 HB -0.10 0.07 -0.00 -0.04 4.32 4.24 2p8pA1 THR 20 HG23 -0.08 0.00 -0.26 -0.04 1.22 0.84 2p8pA1 ILE 21 H -0.27 0.44 0.31 -0.55 8.25 8.18 2p8pA1 ILE 21 HA -0.02 0.18 0.84 -0.75 4.18 4.43 2p8pA1 ILE 21 HB -0.39 -0.05 0.05 -0.04 1.89 1.47 2p8pA1 ILE 21 HG12 -0.06 0.01 -0.12 -0.04 1.49 1.28 2p8pA1 ILE 21 HG13 -0.22 -0.08 -0.20 -0.04 1.21 0.67 2p8pA1 ILE 21 HG23 0.22 -0.00 -0.19 -0.04 0.93 0.92 2p8pA1 ILE 21 HD13 -0.35 0.01 -0.09 -0.04 0.88 0.40 2p8pA1 THR 22 H 0.13 0.69 0.38 -0.55 8.28 8.93 2p8pA1 THR 22 HA 0.25 0.27 1.18 -0.75 4.39 5.34 2p8pA1 THR 22 HB 0.09 0.10 0.19 -0.04 4.32 4.66 2p8pA1 THR 22 HG23 0.11 -0.00 -0.18 -0.04 1.22 1.11 2p8pA1 CYS 23 H 0.45 0.70 0.28 -0.55 8.50 9.38 2p8pA1 CYS 23 HA 0.16 0.15 0.68 -0.75 4.58 4.82 2p8pA1 CYS 23 HB2 -0.04 -0.04 -0.16 -0.04 2.97 2.69 2p8pA1 CYS 23 HB3 0.10 -0.02 -0.05 -0.04 2.97 2.97 2p8pA1 ARG 24 H 0.11 0.44 0.19 -0.55 8.46 8.65 2p8pA1 ARG 24 HA 0.18 0.27 1.07 -0.75 4.34 5.11 2p8pA1 ARG 24 HB2 0.10 -0.03 -0.11 -0.04 1.90 1.83 2p8pA1 ARG 24 HB3 0.08 -0.03 0.11 -0.04 1.80 1.92 2p8pA1 ARG 24 HG2 0.06 0.01 -0.22 -0.04 1.67 1.48 2p8pA1 ARG 24 HG3 0.07 0.13 0.07 -0.04 1.67 1.90 2p8pA1 ARG 24 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.13 2p8pA1 ARG 24 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 2p8pA1 ALA 25 H 0.16 0.51 0.30 -0.55 8.40 8.81 2p8pA1 ALA 25 HA 0.07 0.24 0.98 -0.75 4.34 4.88 2p8pA1 ALA 25 HB3 0.12 -0.04 0.10 -0.04 1.41 1.55 2p8pA1 SER 26 H 0.04 0.33 0.25 -0.55 8.46 8.53 2p8pA1 SER 26 HA 0.03 0.07 0.66 -0.75 4.49 4.49 2p8pA1 SER 26 HB2 0.00 -0.09 0.16 -0.04 3.95 3.98 2p8pA1 SER 26 HB3 0.02 0.04 0.24 -0.04 3.93 4.19 2p8pA1 GLN 27 H 0.05 0.06 0.04 -0.55 8.47 8.07 2p8pA1 GLN 27 HA 0.04 0.17 0.77 -0.75 4.36 4.58 2p8pA1 GLN 27 HB2 -0.05 -0.03 0.00 -0.04 2.15 2.03 2p8pA1 GLN 27 HB3 0.19 0.09 -0.14 -0.04 2.02 2.12 2p8pA1 GLN 27 HG2 -0.05 -0.02 0.02 -0.04 2.40 2.31 2p8pA1 GLN 27 HG3 -0.03 0.06 0.05 -0.04 2.39 2.44 2p8pA1 GLN 27 HE21 -0.24 0.01 -0.04 -0.04 6.97 6.66 2p8pA1 GLN 27 HE22 -0.21 -0.02 -0.02 -0.04 7.69 7.40 2p8pA1 GLY 28 H 0.11 0.13 0.08 -0.55 8.43 8.19 2p8pA1 GLY 28 HA2 0.07 0.19 0.31 -0.51 4.01 4.07 2p8pA1 GLY 28 HA3 0.03 -0.03 0.29 -0.51 4.01 3.79 2p8pA1 VAL 29 H 0.10 0.89 0.30 -0.55 8.24 8.98 2p8pA1 VAL 29 HA -0.51 0.22 0.88 -0.75 4.13 3.98 2p8pA1 VAL 29 HB -0.07 -0.15 0.12 -0.04 2.12 1.98 2p8pA1 VAL 29 HG13 0.17 0.07 -0.19 -0.04 0.97 0.97 2p8pA1 VAL 29 HG23 -0.03 0.03 -0.21 -0.04 0.95 0.70 2p8pA1 THR 30 H -0.14 0.07 -0.13 -0.55 8.28 7.53 2p8pA1 THR 30 HA -0.04 0.04 0.36 -0.75 4.39 3.99 2p8pA1 THR 30 HB -0.02 0.04 0.19 -0.04 4.32 4.49 2p8pA1 THR 30 HG23 -0.17 0.03 -0.07 -0.04 1.22 0.97 2p8pA1 SER 31 H 0.02 0.17 0.23 -0.55 8.46 8.34 2p8pA1 SER 31 HA 0.22 0.21 0.64 -0.75 4.49 4.80 2p8pA1 SER 31 HB2 0.06 0.17 0.08 -0.04 3.95 4.22 2p8pA1 SER 31 HB3 0.05 -0.01 0.01 -0.04 3.93 3.95 2p8pA1 ALA 32 H -0.02 0.44 -0.04 -0.55 8.40 8.23 2p8pA1 ALA 32 HA -0.08 0.08 0.37 -0.75 4.34 3.95 2p8pA1 ALA 32 HB3 -0.06 0.02 0.07 -0.04 1.41 1.39 2p8pA1 LEU 33 H -0.19 0.52 -0.04 -0.55 8.37 8.11 2p8pA1 LEU 33 HA -0.42 0.44 1.14 -0.75 4.35 4.75 2p8pA1 LEU 33 HB2 -1.30 -0.05 -0.28 -0.04 1.64 -0.04 2p8pA1 LEU 33 HB3 -0.58 -0.00 -0.12 -0.04 1.64 0.90 2p8pA1 LEU 33 HG -0.70 0.07 0.01 -0.04 1.64 0.98 2p8pA1 LEU 33 HD13 -0.87 -0.02 -0.30 -0.04 0.93 -0.30 2p8pA1 LEU 33 HD23 -0.78 -0.01 -0.23 -0.04 0.89 -0.18 2p8pA1 ALA 34 H -0.43 0.50 0.37 -0.55 8.40 8.30 2p8pA1 ALA 34 HA -0.18 0.33 1.02 -0.75 4.34 4.76 2p8pA1 ALA 34 HB3 -0.25 -0.03 0.02 -0.04 1.41 1.12 2p8pA1 TRP 35 H -0.13 0.60 0.38 -0.55 7.97 8.27 2p8pA1 TRP 35 HA -0.05 0.32 1.16 -0.75 4.62 5.29 2p8pA1 TRP 35 HB2 -0.08 -0.15 0.13 -0.04 3.23 3.09 2p8pA1 TRP 35 HB3 0.03 0.06 -0.04 -0.04 3.23 3.23 2p8pA1 TRP 35 HD1 -0.04 0.01 -0.25 -0.04 7.22 6.91 2p8pA1 TRP 35 HE1 0.06 0.09 -0.23 -0.04 10.20 10.07 2p8pA1 TRP 35 HE3 0.16 0.09 -0.13 -0.04 7.59 7.68 2p8pA1 TRP 35 HZ2 0.10 0.01 -0.41 -0.04 7.44 7.11 2p8pA1 TRP 35 HZ3 0.11 -0.02 -0.33 -0.04 7.13 6.84 2p8pA1 TRP 35 HH2 0.07 -0.02 -0.48 -0.04 7.19 6.72 2p8pA1 TYR 36 H 0.48 0.69 0.37 -0.55 8.29 9.28 2p8pA1 TYR 36 HA 0.16 0.42 1.14 -0.75 4.56 5.52 2p8pA1 TYR 36 HB2 0.29 -0.11 -0.02 -0.04 3.06 3.17 2p8pA1 TYR 36 HB3 0.14 -0.03 -0.05 -0.04 2.98 3.00 2p8pA1 TYR 36 HD2 0.17 0.03 -0.50 -0.04 7.15 6.81 2p8pA1 TYR 36 HE2 0.02 -0.01 -0.23 -0.04 6.85 6.59 2p8pA1 ARG 37 H 0.16 0.45 0.31 -0.55 8.46 8.82 2p8pA1 ARG 37 HA -0.40 0.22 0.95 -0.75 4.34 4.35 2p8pA1 ARG 37 HB2 0.01 -0.03 -0.08 -0.04 1.90 1.77 2p8pA1 ARG 37 HB3 -0.03 -0.02 0.09 -0.04 1.80 1.79 2p8pA1 ARG 37 HG2 -0.14 0.00 -0.34 -0.04 1.67 1.16 2p8pA1 ARG 37 HG3 -0.60 0.04 -0.12 -0.04 1.67 0.95 2p8pA1 ARG 37 HD2 0.16 0.09 -0.17 -0.04 3.22 3.25 2p8pA1 ARG 37 HD3 0.25 -0.06 -0.12 -0.04 3.22 3.24 2p8pA1 GLN 38 H -0.16 0.94 0.28 -0.55 8.47 8.97 2p8pA1 GLN 38 HA 0.02 0.23 1.06 -0.75 4.36 4.91 2p8pA1 GLN 38 HB2 0.18 -0.11 -0.18 -0.04 2.15 1.99 2p8pA1 GLN 38 HB3 0.16 -0.10 0.05 -0.04 2.02 2.10 2p8pA1 GLN 38 HG2 0.04 0.19 -0.31 -0.04 2.40 2.28 2p8pA1 GLN 38 HG3 0.02 0.01 -0.35 -0.04 2.39 2.03 2p8pA1 GLN 38 HE21 -0.07 -0.09 -0.05 -0.04 6.97 6.72 2p8pA1 GLN 38 HE22 -0.04 0.29 0.03 -0.04 7.69 7.93 2p8pA1 LYS 39 H 0.02 0.22 0.06 -0.55 8.42 8.16 2p8pA1 LYS 39 HA 0.03 0.14 0.63 -0.75 4.32 4.37 2p8pA1 LYS 39 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 2p8pA1 LYS 39 HB3 0.03 0.06 0.02 -0.04 1.79 1.87 2p8pA1 LYS 39 HG2 0.05 0.10 0.04 -0.04 1.46 1.61 2p8pA1 LYS 39 HG3 0.02 -0.05 -0.08 -0.04 1.46 1.31 2p8pA1 LYS 39 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2p8pA1 LYS 39 HD3 0.04 -0.02 0.00 -0.04 1.68 1.66 2p8pA1 LYS 39 HE2 0.06 -0.02 0.03 -0.04 2.99 3.02 2p8pA1 LYS 39 HE3 0.05 0.06 -0.04 -0.04 2.99 3.02 2p8pA1 PRO 40 HA 0.04 -0.02 0.41 -0.51 4.44 4.36 2p8pA1 PRO 40 HB2 0.03 0.02 0.10 -0.04 2.28 2.39 2p8pA1 PRO 40 HB3 0.04 -0.00 0.11 -0.04 2.02 2.13 2p8pA1 PRO 40 HG2 0.05 0.02 0.11 -0.04 2.03 2.17 2p8pA1 PRO 40 HG3 0.06 0.03 0.11 -0.04 2.03 2.19 2p8pA1 PRO 40 HD2 0.05 0.10 0.22 -0.04 3.68 4.01 2p8pA1 PRO 40 HD3 0.05 0.19 0.34 -0.04 3.65 4.19 2p8pA1 GLY 41 H 0.02 0.11 0.18 -0.55 8.43 8.19 2p8pA1 GLY 41 HA2 0.01 -0.03 0.33 -0.51 4.01 3.80 2p8pA1 GLY 41 HA3 0.01 0.04 0.31 -0.51 4.01 3.86 2p8pA1 SER 42 H 0.01 0.36 -0.19 -0.55 8.46 8.10 2p8pA1 SER 42 HA 0.00 0.11 0.78 -0.75 4.49 4.62 2p8pA1 SER 42 HB2 0.02 0.10 -0.01 -0.04 3.95 4.02 2p8pA1 SER 42 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 2p8pA1 PRO 43 HA -0.05 0.08 0.56 -0.51 4.44 4.52 2p8pA1 PRO 43 HB2 -0.03 0.12 0.05 -0.04 2.28 2.38 2p8pA1 PRO 43 HB3 -0.03 -0.03 0.09 -0.04 2.02 2.00 2p8pA1 PRO 43 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 2p8pA1 PRO 43 HG3 -0.00 0.00 0.05 -0.04 2.03 2.04 2p8pA1 PRO 43 HD2 0.00 0.08 0.22 -0.04 3.68 3.95 2p8pA1 PRO 43 HD3 -0.01 0.11 0.10 -0.04 3.65 3.80 2p8pA1 PRO 44 HA 0.05 0.13 0.39 -0.51 4.44 4.50 2p8pA1 PRO 44 HB2 -0.24 -0.01 -0.03 -0.04 2.28 1.95 2p8pA1 PRO 44 HB3 -0.07 -0.04 -0.07 -0.04 2.02 1.80 2p8pA1 PRO 44 HG2 -0.36 0.02 -0.01 -0.04 2.03 1.63 2p8pA1 PRO 44 HG3 -0.16 0.05 -0.05 -0.04 2.03 1.84 2p8pA1 PRO 44 HD2 -0.14 0.07 0.16 -0.04 3.68 3.73 2p8pA1 PRO 44 HD3 -0.12 0.14 0.15 -0.04 3.65 3.78 2p8pA1 GLN 45 H 0.14 0.35 0.27 -0.55 8.47 8.69 2p8pA1 GLN 45 HA 0.11 0.15 0.89 -0.75 4.36 4.75 2p8pA1 GLN 45 HB2 0.05 0.13 0.21 -0.04 2.15 2.49 2p8pA1 GLN 45 HB3 0.03 0.04 -0.09 -0.04 2.02 1.97 2p8pA1 GLN 45 HG2 0.04 -0.03 0.05 -0.04 2.40 2.42 2p8pA1 GLN 45 HG3 0.04 0.10 -0.08 -0.04 2.39 2.41 2p8pA1 GLN 45 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 2p8pA1 GLN 45 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 2p8pA1 LEU 46 H 0.12 0.14 0.09 -0.55 8.37 8.17 2p8pA1 LEU 46 HA -0.03 0.13 0.59 -0.75 4.35 4.29 2p8pA1 LEU 46 HB2 0.14 -0.00 0.01 -0.04 1.64 1.75 2p8pA1 LEU 46 HB3 0.06 0.01 0.06 -0.04 1.64 1.72 2p8pA1 LEU 46 HG 0.03 0.02 -0.41 -0.04 1.64 1.25 2p8pA1 LEU 46 HD13 -0.23 0.04 -0.08 -0.04 0.93 0.62 2p8pA1 LEU 46 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.75 2p8pA1 LEU 47 H -0.09 0.62 0.38 -0.55 8.37 8.73 2p8pA1 LEU 47 HA -0.15 0.16 0.89 -0.75 4.35 4.50 2p8pA1 LEU 47 HB2 -0.01 -0.06 0.06 -0.04 1.64 1.59 2p8pA1 LEU 47 HB3 -0.34 -0.03 -0.07 -0.04 1.64 1.17 2p8pA1 LEU 47 HG -0.08 0.07 -0.19 -0.04 1.64 1.40 2p8pA1 LEU 47 HD13 0.06 -0.02 -0.29 -0.04 0.93 0.65 2p8pA1 LEU 47 HD23 -0.81 0.01 -0.12 -0.04 0.89 -0.07 2p8pA1 ILE 48 H 0.06 0.21 0.27 -0.55 8.25 8.24 2p8pA1 ILE 48 HA 0.01 0.37 0.95 -0.75 4.18 4.76 2p8pA1 ILE 48 HB 0.39 -0.11 -0.03 -0.04 1.89 2.10 2p8pA1 ILE 48 HG12 0.02 -0.14 -0.40 -0.04 1.49 0.93 2p8pA1 ILE 48 HG13 -0.01 0.05 -0.37 -0.04 1.21 0.84 2p8pA1 ILE 48 HG23 0.09 0.05 -0.54 -0.04 0.93 0.49 2p8pA1 ILE 48 HD13 0.01 0.05 -0.38 -0.04 0.88 0.52 2p8pA1 TYR 49 H -0.19 0.70 0.19 -0.55 8.29 8.44 2p8pA1 TYR 49 HA -0.08 0.14 0.89 -0.75 4.56 4.75 2p8pA1 TYR 49 HB2 -0.05 -0.05 0.07 -0.04 3.06 2.99 2p8pA1 TYR 49 HB3 -0.05 -0.01 -0.07 -0.04 2.98 2.81 2p8pA1 TYR 49 HD2 -0.02 -0.03 -0.21 -0.04 7.15 6.86 2p8pA1 TYR 49 HE2 0.00 0.02 -0.13 -0.04 6.85 6.70 2p8pA1 ASP 50 H 0.10 0.12 0.10 -0.55 8.40 8.18 2p8pA1 ASP 50 HA 0.02 0.13 0.41 -0.75 4.63 4.44 2p8pA1 ASP 50 HB2 0.21 -0.03 -0.03 -0.04 2.71 2.82 2p8pA1 ASP 50 HB3 -0.05 -0.00 0.19 -0.04 2.70 2.79 2p8pA1 ALA 51 H -0.02 0.59 -0.15 -0.55 8.40 8.28 2p8pA1 ALA 51 HA 0.13 -0.01 0.18 -0.75 4.34 3.88 2p8pA1 ALA 51 HB3 0.27 0.02 -0.07 -0.04 1.41 1.59 2p8pA1 SER 52 H -0.02 0.42 -0.27 -0.55 8.46 8.04 2p8pA1 SER 52 HA 0.03 0.09 0.76 -0.75 4.49 4.61 2p8pA1 SER 52 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.96 2p8pA1 SER 52 HB3 0.03 0.08 -0.14 -0.04 3.93 3.85 2p8pA1 SER 53 H -0.23 0.34 0.07 -0.55 8.46 8.10 2p8pA1 SER 53 HA -0.21 0.06 0.60 -0.75 4.49 4.18 2p8pA1 SER 53 HB2 -1.41 0.01 0.04 -0.04 3.95 2.55 2p8pA1 SER 53 HB3 -0.73 0.04 -0.01 -0.04 3.93 3.18 2p8pA1 LEU 54 H -0.11 0.11 0.22 -0.55 8.37 8.05 2p8pA1 LEU 54 HA -0.03 0.14 0.56 -0.75 4.35 4.27 2p8pA1 LEU 54 HB2 -0.01 0.04 0.13 -0.04 1.64 1.75 2p8pA1 LEU 54 HB3 0.01 -0.10 0.08 -0.04 1.64 1.59 2p8pA1 LEU 54 HG 0.04 0.12 -0.05 -0.04 1.64 1.70 2p8pA1 LEU 54 HD13 0.07 0.04 -0.14 -0.04 0.93 0.87 2p8pA1 LEU 54 HD23 0.04 0.02 -0.08 -0.04 0.89 0.83 2p8pA1 GLU 55 H 0.06 0.60 0.25 -0.55 8.60 8.96 2p8pA1 GLU 55 HA 0.32 0.01 0.60 -0.75 4.29 4.47 2p8pA1 GLU 55 HB2 0.23 -0.09 -0.18 -0.04 2.09 2.02 2p8pA1 GLU 55 HB3 0.07 0.15 -0.08 -0.04 1.99 2.09 2p8pA1 GLU 55 HG2 0.05 0.03 -0.13 -0.04 2.34 2.24 2p8pA1 GLU 55 HG3 0.05 0.12 -0.33 -0.04 2.34 2.14 2p8pA1 SER 56 H 0.11 0.10 0.11 -0.55 8.46 8.23 2p8pA1 SER 56 HA 0.05 0.02 0.41 -0.75 4.49 4.23 2p8pA1 SER 56 HB2 0.06 0.02 0.14 -0.04 3.95 4.12 2p8pA1 SER 56 HB3 0.04 -0.01 0.17 -0.04 3.93 4.08 2p8pA1 GLY 57 H 0.04 0.19 0.15 -0.55 8.43 8.27 2p8pA1 GLY 57 HA2 0.03 -0.05 0.30 -0.51 4.01 3.78 2p8pA1 GLY 57 HA3 0.03 0.18 0.79 -0.51 4.01 4.50 2p8pA1 VAL 58 H 0.04 0.53 -0.10 -0.55 8.24 8.15 2p8pA1 VAL 58 HA 0.02 0.06 0.50 -0.75 4.13 3.96 2p8pA1 VAL 58 HB 0.01 0.05 0.20 -0.04 2.12 2.34 2p8pA1 VAL 58 HG13 -0.18 -0.00 0.00 -0.04 0.97 0.74 2p8pA1 VAL 58 HG23 -0.04 -0.03 0.06 -0.04 0.95 0.91 2p8pA1 PRO 59 HA 0.09 0.02 0.51 -0.51 4.44 4.56 2p8pA1 PRO 59 HB2 0.25 -0.05 0.07 -0.04 2.28 2.52 2p8pA1 PRO 59 HB3 0.09 -0.01 0.12 -0.04 2.02 2.18 2p8pA1 PRO 59 HG2 0.19 0.00 0.09 -0.04 2.03 2.27 2p8pA1 PRO 59 HG3 0.10 0.09 0.12 -0.04 2.03 2.30 2p8pA1 PRO 59 HD2 0.27 0.05 0.21 -0.04 3.68 4.16 2p8pA1 PRO 59 HD3 0.10 0.27 0.32 -0.04 3.65 4.29 2p8pA1 SER 60 H 0.05 0.10 0.19 -0.55 8.46 8.26 2p8pA1 SER 60 HA 0.05 0.16 0.35 -0.75 4.49 4.31 2p8pA1 SER 60 HB2 -0.00 -0.00 0.01 -0.04 3.95 3.91 2p8pA1 SER 60 HB3 0.01 0.04 0.13 -0.04 3.93 4.06 2p8pA1 ARG 61 H -0.03 -0.02 -0.31 -0.55 8.46 7.55 2p8pA1 ARG 61 HA -0.12 0.03 0.35 -0.75 4.34 3.86 2p8pA1 ARG 61 HB2 -0.27 -0.19 0.14 -0.04 1.90 1.55 2p8pA1 ARG 61 HB3 -0.15 -0.00 0.11 -0.04 1.80 1.71 2p8pA1 ARG 61 HG2 -0.27 -0.04 -0.04 -0.04 1.67 1.28 2p8pA1 ARG 61 HG3 -1.04 0.07 -0.21 -0.04 1.67 0.46 2p8pA1 ARG 61 HD2 -0.60 -0.06 -0.10 -0.04 3.22 2.42 2p8pA1 ARG 61 HD3 -0.27 0.20 0.04 -0.04 3.22 3.15 2p8pA1 PHE 62 H 0.10 0.34 -0.31 -0.55 8.34 7.91 2p8pA1 PHE 62 HA -0.10 0.05 0.51 -0.75 4.62 4.33 2p8pA1 PHE 62 HB2 -0.02 0.16 -0.04 -0.04 3.15 3.21 2p8pA1 PHE 62 HB3 -0.06 -0.07 -0.11 -0.04 3.06 2.79 2p8pA1 PHE 62 HD2 -0.05 0.12 -0.05 -0.04 7.28 7.26 2p8pA1 PHE 62 HE2 0.07 -0.00 -0.06 -0.04 7.38 7.34 2p8pA1 PHE 62 HZ 0.09 -0.01 -0.09 -0.04 7.32 7.27 2p8pA1 SER 63 H 0.02 0.15 0.17 -0.55 8.46 8.25 2p8pA1 SER 63 HA 0.00 0.07 0.61 -0.75 4.49 4.43 2p8pA1 SER 63 HB2 -0.03 0.09 0.03 -0.04 3.95 4.01 2p8pA1 SER 63 HB3 -0.06 0.18 -0.05 -0.04 3.93 3.96 2p8pA1 GLY 64 H -0.01 0.29 0.23 -0.55 8.43 8.39 2p8pA1 GLY 64 HA2 -0.08 0.21 1.14 -0.51 4.01 4.77 2p8pA1 GLY 64 HA3 0.06 0.09 0.38 -0.51 4.01 4.04 2p8pA1 SER 65 H 0.15 0.51 0.43 -0.55 8.46 9.01 2p8pA1 SER 65 HA 0.05 0.09 0.67 -0.75 4.49 4.55 2p8pA1 SER 65 HB2 -0.00 0.08 -0.07 -0.04 3.95 3.93 2p8pA1 SER 65 HB3 0.01 -0.00 -0.12 -0.04 3.93 3.77 2p8pA1 GLY 66 H -0.00 0.07 0.14 -0.55 8.43 8.10 2p8pA1 GLY 66 HA2 -0.14 -0.03 0.41 -0.51 4.01 3.75 2p8pA1 GLY 66 HA3 -0.21 0.35 0.96 -0.51 4.01 4.60 2p8pA1 SER 67 H -0.44 0.33 0.24 -0.55 8.46 8.05 2p8pA1 SER 67 HA -0.09 0.18 0.39 -0.75 4.49 4.22 2p8pA1 SER 67 HB2 -0.04 0.15 -0.11 -0.04 3.95 3.91 2p8pA1 SER 67 HB3 -0.09 -0.05 -0.04 -0.04 3.93 3.71 2p8pA1 GLY 68 H 0.06 0.78 0.16 -0.55 8.43 8.88 2p8pA1 GLY 68 HA2 -0.00 -0.19 0.47 -0.51 4.01 3.78 2p8pA1 GLY 68 HA3 -0.08 0.13 0.63 -0.51 4.01 4.18 2p8pA1 THR 69 H -0.15 0.23 0.26 -0.55 8.28 8.07 2p8pA1 THR 69 HA 0.15 0.21 0.96 -0.75 4.39 4.96 2p8pA1 THR 69 HB 0.03 0.18 0.05 -0.04 4.32 4.54 2p8pA1 THR 69 HG23 0.03 0.01 -0.38 -0.04 1.22 0.84 2p8pA1 GLU 70 H -0.35 0.12 0.07 -0.55 8.60 7.89 2p8pA1 GLU 70 HA -0.02 0.24 0.97 -0.75 4.29 4.73 2p8pA1 GLU 70 HB2 -0.10 -0.06 0.07 -0.04 2.09 1.96 2p8pA1 GLU 70 HB3 -0.16 -0.05 0.17 -0.04 1.99 1.91 2p8pA1 GLU 70 HG2 -0.04 -0.03 -0.04 -0.04 2.34 2.19 2p8pA1 GLU 70 HG3 -0.01 0.09 -0.08 -0.04 2.34 2.30 2p8pA1 PHE 71 H 0.23 0.63 0.31 -0.55 8.34 8.96 2p8pA1 PHE 71 HA 0.12 0.26 1.11 -0.75 4.62 5.36 2p8pA1 PHE 71 HB2 0.15 -0.00 0.00 -0.04 3.15 3.26 2p8pA1 PHE 71 HB3 0.30 0.06 -0.03 -0.04 3.06 3.35 2p8pA1 PHE 71 HD2 0.06 0.16 -0.31 -0.04 7.28 7.15 2p8pA1 PHE 71 HE2 -0.01 0.08 -0.37 -0.04 7.38 7.03 2p8pA1 PHE 71 HZ -0.05 0.11 -0.33 -0.04 7.32 7.01 2p8pA1 THR 72 H 0.29 0.57 0.28 -0.55 8.28 8.88 2p8pA1 THR 72 HA 0.20 0.28 1.11 -0.75 4.39 5.23 2p8pA1 THR 72 HB -0.02 0.12 0.00 -0.04 4.32 4.38 2p8pA1 THR 72 HG23 0.04 -0.00 -0.29 -0.04 1.22 0.93 2p8pA1 LEU 73 H -0.47 0.58 0.33 -0.55 8.37 8.26 2p8pA1 LEU 73 HA -0.62 0.26 1.01 -0.75 4.35 4.25 2p8pA1 LEU 73 HB2 -2.92 -0.02 -0.01 -0.04 1.64 -1.35 2p8pA1 LEU 73 HB3 -1.30 -0.09 0.12 -0.04 1.64 0.33 2p8pA1 LEU 73 HG -0.42 -0.01 -0.31 -0.04 1.64 0.86 2p8pA1 LEU 73 HD13 -0.28 0.06 -0.07 -0.04 0.93 0.60 2p8pA1 LEU 73 HD23 -0.37 -0.02 -0.12 -0.04 0.89 0.34 2p8pA1 THR 74 H -0.22 0.84 0.27 -0.55 8.28 8.62 2p8pA1 THR 74 HA -0.20 0.31 1.27 -0.75 4.39 5.01 2p8pA1 THR 74 HB -0.10 -0.02 0.02 -0.04 4.32 4.18 2p8pA1 THR 74 HG23 -0.10 0.00 -0.24 -0.04 1.22 0.84 2p8pA1 ILE 75 H -0.23 0.39 0.22 -0.55 8.25 8.08 2p8pA1 ILE 75 HA -0.37 0.17 0.62 -0.75 4.18 3.85 2p8pA1 ILE 75 HB -0.27 -0.06 0.02 -0.04 1.89 1.53 2p8pA1 ILE 75 HG12 -0.26 -0.01 -0.13 -0.04 1.49 1.05 2p8pA1 ILE 75 HG13 -0.30 0.01 -0.07 -0.04 1.21 0.80 2p8pA1 ILE 75 HG23 -0.54 -0.03 -0.25 -0.04 0.93 0.07 2p8pA1 ILE 75 HD13 -0.29 -0.00 -0.10 -0.04 0.88 0.45 2p8pA1 SER 76 H -0.24 0.40 0.19 -0.55 8.46 8.26 2p8pA1 SER 76 HA -0.12 0.08 0.70 -0.75 4.49 4.40 2p8pA1 SER 76 HB2 -0.09 -0.04 0.01 -0.04 3.95 3.79 2p8pA1 SER 76 HB3 -0.11 0.13 0.08 -0.04 3.93 3.99 2p8pA1 THR 77 H -0.19 0.04 0.00 -0.55 8.28 7.58 2p8pA1 THR 77 HA -0.10 0.55 0.77 -0.75 4.39 4.86 2p8pA1 THR 77 HB -0.10 -0.13 0.14 -0.04 4.32 4.18 2p8pA1 THR 77 HG23 -0.06 -0.00 -0.03 -0.04 1.22 1.08 2p8pA1 LEU 78 H -0.13 0.60 -0.27 -0.55 8.37 8.03 2p8pA1 LEU 78 HA -0.24 0.00 0.32 -0.75 4.35 3.68 2p8pA1 LEU 78 HB2 -0.12 -0.02 -0.04 -0.04 1.64 1.42 2p8pA1 LEU 78 HB3 -0.28 0.03 -0.24 -0.04 1.64 1.11 2p8pA1 LEU 78 HG -0.15 0.02 -0.35 -0.04 1.64 1.12 2p8pA1 LEU 78 HD13 -0.24 0.02 -0.31 -0.04 0.93 0.35 2p8pA1 LEU 78 HD23 -0.28 0.00 -0.16 -0.04 0.89 0.41 2p8pA1 ARG 79 H -0.23 0.14 0.14 -0.55 8.46 7.95 2p8pA1 ARG 79 HA -0.07 0.21 0.76 -0.75 4.34 4.48 2p8pA1 ARG 79 HB2 -0.08 -0.04 0.07 -0.04 1.90 1.81 2p8pA1 ARG 79 HB3 -0.03 -0.03 0.10 -0.04 1.80 1.81 2p8pA1 ARG 79 HG2 -0.06 0.10 -0.09 -0.04 1.67 1.57 2p8pA1 ARG 79 HG3 -0.11 0.15 -0.10 -0.04 1.67 1.58 2p8pA1 ARG 79 HD2 -0.03 0.01 0.00 -0.04 3.22 3.16 2p8pA1 ARG 79 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 2p8pA1 PRO 80 HA 0.24 0.11 0.45 -0.51 4.44 4.73 2p8pA1 PRO 80 HB2 0.07 -0.09 0.18 -0.04 2.28 2.40 2p8pA1 PRO 80 HB3 0.11 0.09 0.11 -0.04 2.02 2.28 2p8pA1 PRO 80 HG2 0.04 0.05 0.11 -0.04 2.03 2.20 2p8pA1 PRO 80 HG3 0.08 0.08 0.10 -0.04 2.03 2.24 2p8pA1 PRO 80 HD2 0.01 0.11 0.23 -0.04 3.68 3.98 2p8pA1 PRO 80 HD3 0.03 0.16 0.11 -0.04 3.65 3.91 2p8pA1 GLU 81 H 0.05 0.11 -0.05 -0.55 8.60 8.16 2p8pA1 GLU 81 HA 0.09 0.11 0.24 -0.75 4.29 3.98 2p8pA1 GLU 81 HB2 0.08 0.06 0.02 -0.04 2.09 2.20 2p8pA1 GLU 81 HB3 0.06 0.00 0.08 -0.04 1.99 2.10 2p8pA1 GLU 81 HG2 0.05 -0.04 0.02 -0.04 2.34 2.33 2p8pA1 GLU 81 HG3 0.07 -0.04 -0.13 -0.04 2.34 2.20 2p8pA1 ASP 82 H -0.05 0.12 -0.76 -0.55 8.40 7.17 2p8pA1 ASP 82 HA 0.19 0.06 0.28 -0.75 4.63 4.40 2p8pA1 ASP 82 HB2 -0.27 0.18 0.01 -0.04 2.71 2.59 2p8pA1 ASP 82 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.67 2p8pA1 PHE 83 H 0.07 0.44 -0.36 -0.55 8.34 7.94 2p8pA1 PHE 83 HA 0.14 0.07 0.66 -0.75 4.62 4.73 2p8pA1 PHE 83 HB2 0.06 0.05 0.20 -0.04 3.15 3.42 2p8pA1 PHE 83 HB3 0.07 -0.03 0.10 -0.04 3.06 3.17 2p8pA1 PHE 83 HD2 0.06 0.10 -0.15 -0.04 7.28 7.26 2p8pA1 PHE 83 HE2 0.03 0.00 -0.17 -0.04 7.38 7.20 2p8pA1 PHE 83 HZ 0.01 -0.14 -0.24 -0.04 7.32 6.91 2p8pA1 ALA 84 H 0.28 0.30 0.27 -0.55 8.40 8.71 2p8pA1 ALA 84 HA 0.09 0.04 0.46 -0.75 4.34 4.18 2p8pA1 ALA 84 HB3 -0.08 0.10 -0.25 -0.04 1.41 1.14 2p8pA1 THR 85 H -0.04 0.59 0.28 -0.55 8.28 8.56 2p8pA1 THR 85 HA 0.03 0.16 0.80 -0.75 4.39 4.62 2p8pA1 THR 85 HB 0.04 0.04 0.09 -0.04 4.32 4.45 2p8pA1 THR 85 HG23 -0.29 -0.00 -0.09 -0.04 1.22 0.79 2p8pA1 TYR 86 H 0.07 0.22 0.13 -0.55 8.29 8.16 2p8pA1 TYR 86 HA 0.19 0.32 1.05 -0.75 4.56 5.36 2p8pA1 TYR 86 HB2 0.13 -0.01 0.12 -0.04 3.06 3.25 2p8pA1 TYR 86 HB3 0.31 0.01 -0.01 -0.04 2.98 3.24 2p8pA1 TYR 86 HD2 0.13 0.14 -0.07 -0.04 7.15 7.30 2p8pA1 TYR 86 HE2 0.15 0.03 -0.07 -0.04 6.85 6.92 2p8pA1 TYR 87 H 0.52 0.41 0.21 -0.55 8.29 8.89 2p8pA1 TYR 87 HA 0.26 0.12 0.97 -0.75 4.56 5.15 2p8pA1 TYR 87 HB2 0.30 -0.03 -0.04 -0.04 3.06 3.25 2p8pA1 TYR 87 HB3 0.32 0.03 0.01 -0.04 2.98 3.30 2p8pA1 TYR 87 HD2 0.09 0.14 -0.15 -0.04 7.15 7.19 2p8pA1 TYR 87 HE2 0.00 0.07 -0.20 -0.04 6.85 6.68 2p8pA1 CYS 88 H 0.17 0.12 0.23 -0.55 8.50 8.47 2p8pA1 CYS 88 HA -0.49 0.44 1.07 -0.75 4.58 4.85 2p8pA1 CYS 88 HB2 -1.03 0.06 -0.03 -0.04 2.97 1.93 2p8pA1 CYS 88 HB3 -2.10 0.03 -0.08 -0.04 2.97 0.78 2p8pA1 GLN 89 H -0.32 0.45 0.28 -0.55 8.47 8.33 2p8pA1 GLN 89 HA -0.38 0.35 1.15 -0.75 4.36 4.73 2p8pA1 GLN 89 HB2 -0.36 -0.05 -0.15 -0.04 2.15 1.55 2p8pA1 GLN 89 HB3 -0.13 -0.10 -0.02 -0.04 2.02 1.73 2p8pA1 GLN 89 HG2 -0.46 0.06 -0.37 -0.04 2.40 1.58 2p8pA1 GLN 89 HG3 -1.36 0.15 -0.15 -0.04 2.39 0.98 2p8pA1 GLN 89 HE21 -0.05 -0.06 -0.07 -0.04 6.97 6.75 2p8pA1 GLN 89 HE22 -0.37 0.18 -0.05 -0.04 7.69 7.40 2p8pA1 GLN 90 H -0.28 0.90 0.25 -0.55 8.47 8.79 2p8pA1 GLN 90 HA -0.27 0.20 0.79 -0.75 4.36 4.33 2p8pA1 GLN 90 HB2 -0.15 -0.00 -0.06 -0.04 2.15 1.91 2p8pA1 GLN 90 HB3 -0.09 0.04 0.19 -0.04 2.02 2.11 2p8pA1 GLN 90 HG2 -0.04 -0.07 0.01 -0.04 2.40 2.26 2p8pA1 GLN 90 HG3 0.04 0.03 -0.05 -0.04 2.39 2.38 2p8pA1 GLN 90 HE21 0.12 0.36 0.15 -0.04 6.97 7.56 2p8pA1 GLN 90 HE22 0.03 -0.01 0.13 -0.04 7.69 7.80 2p8pA1 LEU 91 H -0.24 0.69 0.30 -0.55 8.37 8.57 2p8pA1 LEU 91 HA -0.65 0.21 0.93 -0.75 4.35 4.08 2p8pA1 LEU 91 HB2 -0.28 -0.00 0.04 -0.04 1.64 1.36 2p8pA1 LEU 91 HB3 -0.54 -0.02 0.16 -0.04 1.64 1.20 2p8pA1 LEU 91 HG -0.30 0.01 -0.40 -0.04 1.64 0.90 2p8pA1 LEU 91 HD13 -0.17 -0.02 -0.09 -0.04 0.93 0.61 2p8pA1 LEU 91 HD23 -0.57 0.03 -0.10 -0.04 0.89 0.21 2p8pA1 HIS 92 H -0.07 0.05 -0.02 -0.55 8.41 7.83 2p8pA1 HIS 92 HA -0.30 0.15 0.74 -0.75 4.63 4.47 2p8pA1 HIS 92 HB2 -0.23 0.06 0.13 -0.04 3.26 3.19 2p8pA1 HIS 92 HB3 -0.31 -0.02 0.06 -0.04 3.20 2.89 2p8pA1 HIS 92 HD2 -2.28 0.03 -0.17 -0.04 6.97 4.50 2p8pA1 HIS 92 HE1 -0.17 -0.04 -0.05 -0.04 7.75 7.45 2p8pA1 PHE 93 H 0.11 0.06 -0.01 -0.55 8.34 7.96 2p8pA1 PHE 93 HA -0.11 0.19 0.83 -0.75 4.62 4.77 2p8pA1 PHE 93 HB2 0.04 -0.04 -0.06 -0.04 3.15 3.06 2p8pA1 PHE 93 HB3 0.04 0.13 -0.03 -0.04 3.06 3.16 2p8pA1 PHE 93 HD2 0.05 -0.03 -0.04 -0.04 7.28 7.23 2p8pA1 PHE 93 HE2 0.06 0.05 -0.10 -0.04 7.38 7.36 2p8pA1 PHE 93 HZ 0.10 -0.02 -0.01 -0.04 7.32 7.35 2p8pA1 TYR 94 H 0.22 0.16 0.08 -0.55 8.29 8.21 2p8pA1 TYR 94 HA 0.06 0.03 0.59 -0.75 4.56 4.48 2p8pA1 TYR 94 HB2 0.04 0.00 0.12 -0.04 3.06 3.18 2p8pA1 TYR 94 HB3 -0.02 0.02 0.02 -0.04 2.98 2.96 2p8pA1 TYR 94 HD2 -0.18 -0.04 0.01 -0.04 7.15 6.90 2p8pA1 TYR 94 HE2 -0.19 0.00 -0.03 -0.04 6.85 6.59 2p8pA1 PRO 95 HA 0.16 -0.01 0.40 -0.51 4.44 4.48 2p8pA1 PRO 95 HB2 0.08 0.06 -0.06 -0.04 2.28 2.32 2p8pA1 PRO 95 HB3 0.06 0.03 0.08 -0.04 2.02 2.14 2p8pA1 PRO 95 HG2 0.08 -0.03 0.07 -0.04 2.03 2.10 2p8pA1 PRO 95 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 2p8pA1 PRO 95 HD2 0.07 0.09 0.48 -0.04 3.68 4.28 2p8pA1 PRO 95 HD3 0.07 0.09 0.04 -0.04 3.65 3.81 2p8pA1 HIS 96 H 0.09 0.08 0.12 -0.55 8.41 8.15 2p8pA1 HIS 96 HA -0.05 0.28 0.68 -0.75 4.63 4.79 2p8pA1 HIS 96 HB2 -0.01 -0.08 0.21 -0.04 3.26 3.35 2p8pA1 HIS 96 HB3 -0.16 0.05 0.12 -0.04 3.20 3.17 2p8pA1 HIS 96 HD2 -0.13 0.29 -0.18 -0.04 6.97 6.89 2p8pA1 HIS 96 HE1 0.05 -0.02 -0.02 -0.04 7.75 7.72 2p8pA1 THR 97 H 0.05 0.32 0.36 -0.55 8.28 8.47 2p8pA1 THR 97 HA 0.08 -0.01 0.35 -0.75 4.39 4.06 2p8pA1 THR 97 HB 0.01 -0.07 0.11 -0.04 4.32 4.32 2p8pA1 THR 97 HG23 0.06 -0.00 0.01 -0.04 1.22 1.24 2p8pA1 PHE 98 H 0.22 0.13 0.25 -0.55 8.34 8.38 2p8pA1 PHE 98 HA 0.01 0.24 1.08 -0.75 4.62 5.19 2p8pA1 PHE 98 HB2 -0.01 -0.05 0.11 -0.04 3.15 3.16 2p8pA1 PHE 98 HB3 0.03 0.13 0.07 -0.04 3.06 3.25 2p8pA1 PHE 98 HD2 -0.01 -0.04 -0.07 -0.04 7.28 7.13 2p8pA1 PHE 98 HE2 -0.25 -0.03 -0.10 -0.04 7.38 6.95 2p8pA1 PHE 98 HZ -0.23 -0.02 -0.08 -0.04 7.32 6.95 2p8pA1 GLY 99 H 0.30 0.28 0.36 -0.55 8.43 8.81 2p8pA1 GLY 99 HA2 0.12 0.38 0.80 -0.51 4.01 4.80 2p8pA1 GLY 99 HA3 0.14 -0.10 0.42 -0.51 4.01 3.97 2p8pA1 GLY 100 H 0.12 0.14 0.30 -0.55 8.43 8.45 2p8pA1 GLY 100 HA2 0.18 0.09 0.46 -0.51 4.01 4.22 2p8pA1 GLY 100 HA3 0.11 0.04 0.44 -0.51 4.01 4.09 2p8pA1 GLY 101 H 0.08 -0.10 -0.38 -0.55 8.43 7.49 2p8pA1 GLY 101 HA2 -0.53 0.20 0.34 -0.51 4.01 3.51 2p8pA1 GLY 101 HA3 -0.34 0.15 0.70 -0.51 4.01 4.01 2p8pA1 THR 102 H -0.10 0.19 0.14 -0.55 8.28 7.96 2p8pA1 THR 102 HA 0.05 0.25 0.61 -0.75 4.39 4.55 2p8pA1 THR 102 HB 0.17 0.01 0.05 -0.04 4.32 4.52 2p8pA1 THR 102 HG23 0.08 -0.04 -0.23 -0.04 1.22 0.99 2p8pA1 ARG 103 H 0.05 0.45 0.12 -0.55 8.46 8.52 2p8pA1 ARG 103 HA 0.11 0.10 0.61 -0.75 4.34 4.41 2p8pA1 ARG 103 HB2 0.05 0.01 0.12 -0.04 1.90 2.04 2p8pA1 ARG 103 HB3 0.06 -0.01 0.20 -0.04 1.80 2.01 2p8pA1 ARG 103 HG2 0.14 0.04 -0.31 -0.04 1.67 1.49 2p8pA1 ARG 103 HG3 0.11 0.02 -0.07 -0.04 1.67 1.68 2p8pA1 ARG 103 HD2 0.05 -0.06 -0.06 -0.04 3.22 3.11 2p8pA1 ARG 103 HD3 0.12 -0.02 -0.09 -0.04 3.22 3.19 2p8pA1 VAL 104 H 0.21 0.51 0.27 -0.55 8.24 8.68 2p8pA1 VAL 104 HA 0.21 0.21 0.97 -0.75 4.13 4.76 2p8pA1 VAL 104 HB 0.38 -0.05 0.34 -0.04 2.12 2.75 2p8pA1 VAL 104 HG13 0.27 -0.01 -0.13 -0.04 0.97 1.05 2p8pA1 VAL 104 HG23 0.17 0.02 -0.16 -0.04 0.95 0.94 2p8pA1 ASP 105 H 0.22 0.41 0.23 -0.55 8.40 8.71 2p8pA1 ASP 105 HA 0.10 0.18 0.87 -0.75 4.63 5.03 2p8pA1 ASP 105 HB2 0.24 -0.01 0.11 -0.04 2.71 3.02 2p8pA1 ASP 105 HB3 0.26 -0.05 -0.04 -0.04 2.70 2.83 2p8pA1 VAL 106 H -0.26 0.11 0.14 -0.55 8.24 7.69 2p8pA1 VAL 106 HA -0.55 0.24 0.68 -0.75 4.13 3.76 2p8pA1 VAL 106 HB -0.35 -0.03 0.11 -0.04 2.12 1.81 2p8pA1 VAL 106 HG13 -0.24 0.02 -0.11 -0.04 0.97 0.59 2p8pA1 VAL 106 HG23 -0.94 -0.00 0.03 -0.04 0.95 -0.01 2p8pA1 ARG 107 H -0.02 0.35 0.10 -0.55 8.46 8.34 2p8pA1 ARG 107 HA 0.02 0.08 0.62 -0.75 4.34 4.30 2p8pA1 ARG 107 HB2 0.10 -0.11 -0.16 -0.04 1.90 1.69 2p8pA1 ARG 107 HB3 0.03 -0.04 -0.15 -0.04 1.80 1.60 2p8pA1 ARG 107 HG2 0.04 0.11 -0.17 -0.04 1.67 1.61 2p8pA1 ARG 107 HG3 0.16 -0.02 -0.03 -0.04 1.67 1.74 2p8pA1 ARG 107 HD2 0.04 -0.04 -0.14 -0.04 3.22 3.04 2p8pA1 ARG 107 HD3 0.06 0.01 -0.11 -0.04 3.22 3.15 2p8pA1 ARG 108 H -0.40 0.28 0.17 -0.55 8.46 7.96 2p8pA1 ARG 108 HA -0.14 0.06 0.39 -0.75 4.34 3.90 2p8pA1 ARG 108 HB2 -0.19 -0.10 0.14 -0.04 1.90 1.71 2p8pA1 ARG 108 HB3 -0.29 0.08 -0.06 -0.04 1.80 1.49 2p8pA1 ARG 108 HG2 -0.88 0.09 -0.11 -0.04 1.67 0.73 2p8pA1 ARG 108 HG3 -0.89 -0.03 -0.23 -0.04 1.67 0.48 2p8pA1 ARG 108 HD2 -0.21 0.12 0.01 -0.04 3.22 3.09 2p8pA1 ARG 108 HD3 -0.22 0.00 -0.25 -0.04 3.22 2.71 2p8pA1 THR 109 H -0.06 0.11 0.09 -0.55 8.28 7.87 2p8pA1 THR 109 HA 0.05 0.00 0.42 -0.75 4.39 4.12 2p8pA1 THR 109 HB 0.04 0.07 0.05 -0.04 4.32 4.44 2p8pA1 THR 109 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 2p8pA1 VAL 110 H 0.12 0.04 0.14 -0.55 8.24 7.98 2p8pA1 VAL 110 HA 0.30 0.10 0.34 -0.75 4.13 4.12 2p8pA1 VAL 110 HB 0.10 -0.05 0.13 -0.04 2.12 2.26 2p8pA1 VAL 110 HG13 0.15 0.03 -0.12 -0.04 0.97 0.98 2p8pA1 VAL 110 HG23 0.10 -0.00 0.04 -0.04 0.95 1.05 2p8pA1 ALA 111 H 0.31 0.57 0.30 -0.55 8.40 9.05 2p8pA1 ALA 111 HA 0.11 0.11 0.89 -0.75 4.34 4.70 2p8pA1 ALA 111 HB3 0.16 0.02 0.05 -0.04 1.41 1.60 2p8pA1 ALA 112 H 0.07 0.15 0.07 -0.55 8.40 8.14 2p8pA1 ALA 112 HA -0.03 -0.03 0.47 -0.75 4.34 3.99 2p8pA1 ALA 112 HB3 0.01 0.05 -0.00 -0.04 1.41 1.43 2p8pA1 PRO 113 HA 0.04 0.37 0.50 -0.51 4.44 4.85 2p8pA1 PRO 113 HB2 -0.17 -0.07 -0.18 -0.04 2.28 1.82 2p8pA1 PRO 113 HB3 -0.37 0.07 -0.09 -0.04 2.02 1.59 2p8pA1 PRO 113 HG2 -0.23 -0.02 0.00 -0.04 2.03 1.75 2p8pA1 PRO 113 HG3 -0.51 0.02 -0.08 -0.04 2.03 1.43 2p8pA1 PRO 113 HD2 -0.26 -0.02 0.10 -0.04 3.68 3.46 2p8pA1 PRO 113 HD3 -0.96 0.18 0.11 -0.04 3.65 2.94 2p8pA1 SER 114 H 0.05 0.30 0.04 -0.55 8.46 8.30 2p8pA1 SER 114 HA -0.17 0.09 0.69 -0.75 4.49 4.34 2p8pA1 SER 114 HB2 -0.21 0.01 0.04 -0.04 3.95 3.75 2p8pA1 SER 114 HB3 -0.02 0.06 0.05 -0.04 3.93 3.98 2p8pA1 VAL 115 H -0.30 0.18 0.11 -0.55 8.24 7.68 2p8pA1 VAL 115 HA -0.14 0.36 1.06 -0.75 4.13 4.65 2p8pA1 VAL 115 HB -0.20 -0.04 0.03 -0.04 2.12 1.87 2p8pA1 VAL 115 HG13 -0.13 -0.00 -0.14 -0.04 0.97 0.66 2p8pA1 VAL 115 HG23 -0.15 0.03 -0.10 -0.04 0.95 0.69 2p8pA1 PHE 116 H 0.07 0.65 0.39 -0.55 8.34 8.88 2p8pA1 PHE 116 HA -0.17 0.15 0.90 -0.75 4.62 4.74 2p8pA1 PHE 116 HB2 -0.16 -0.08 0.08 -0.04 3.15 2.96 2p8pA1 PHE 116 HB3 -0.55 0.05 -0.00 -0.04 3.06 2.51 2p8pA1 PHE 116 HD2 -0.04 0.03 -0.04 -0.04 7.28 7.20 2p8pA1 PHE 116 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.28 2p8pA1 PHE 116 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.22 2p8pA1 ILE 117 H -0.12 0.22 0.17 -0.55 8.25 7.97 2p8pA1 ILE 117 HA 0.07 0.23 1.09 -0.75 4.18 4.82 2p8pA1 ILE 117 HB 0.06 -0.02 -0.08 -0.04 1.89 1.80 2p8pA1 ILE 117 HG12 0.54 -0.02 -0.33 -0.04 1.49 1.64 2p8pA1 ILE 117 HG13 0.44 0.07 -0.09 -0.04 1.21 1.59 2p8pA1 ILE 117 HG23 0.16 -0.02 -0.17 -0.04 0.93 0.86 2p8pA1 ILE 117 HD13 0.43 -0.02 -0.21 -0.04 0.88 1.04 2p8pA1 PHE 118 H 0.31 0.89 0.34 -0.55 8.34 9.33 2p8pA1 PHE 118 HA -0.01 0.20 0.99 -0.75 4.62 5.05 2p8pA1 PHE 118 HB2 0.06 -0.08 0.18 -0.04 3.15 3.27 2p8pA1 PHE 118 HB3 -0.01 0.07 0.07 -0.04 3.06 3.14 2p8pA1 PHE 118 HD2 0.05 0.04 -0.09 -0.04 7.28 7.23 2p8pA1 PHE 118 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.21 2p8pA1 PHE 118 HZ -0.20 -0.02 -0.08 -0.04 7.32 6.98 2p8pA1 PRO 119 HA -0.14 0.09 0.56 -0.51 4.44 4.44 2p8pA1 PRO 119 HB2 -0.31 0.11 0.02 -0.04 2.28 2.07 2p8pA1 PRO 119 HB3 -1.49 0.00 0.04 -0.04 2.02 0.54 2p8pA1 PRO 119 HG2 -0.16 -0.02 -0.01 -0.04 2.03 1.80 2p8pA1 PRO 119 HG3 -0.37 0.04 0.03 -0.04 2.03 1.69 2p8pA1 PRO 119 HD2 -0.06 0.10 0.24 -0.04 3.68 3.91 2p8pA1 PRO 119 HD3 -0.50 0.15 -0.02 -0.04 3.65 3.24 2p8pA1 PRO 120 HA -0.11 0.13 0.79 -0.51 4.44 4.73 2p8pA1 PRO 120 HB2 -0.27 0.01 0.04 -0.04 2.28 2.03 2p8pA1 PRO 120 HB3 -0.27 0.01 0.03 -0.04 2.02 1.75 2p8pA1 PRO 120 HG2 -0.57 0.02 0.07 -0.04 2.03 1.50 2p8pA1 PRO 120 HG3 -1.16 -0.01 -0.06 -0.04 2.03 0.76 2p8pA1 PRO 120 HD2 -0.13 0.08 0.16 -0.04 3.68 3.74 2p8pA1 PRO 120 HD3 -0.21 0.13 -0.03 -0.04 3.65 3.50 2p8pA1 SER 121 H -0.08 0.14 0.19 -0.55 8.46 8.16 2p8pA1 SER 121 HA -0.05 0.12 0.43 -0.75 4.49 4.23 2p8pA1 SER 121 HB2 -0.04 -0.06 0.09 -0.04 3.95 3.90 2p8pA1 SER 121 HB3 -0.05 0.14 0.14 -0.04 3.93 4.11 2p8pA1 ASP 122 H -0.03 0.21 0.20 -0.55 8.40 8.24 2p8pA1 ASP 122 HA -0.02 0.14 0.47 -0.75 4.63 4.46 2p8pA1 ASP 122 HB2 -0.01 -0.00 0.13 -0.04 2.71 2.79 2p8pA1 ASP 122 HB3 0.00 0.03 0.14 -0.04 2.70 2.83 2p8pA1 GLU 123 H -0.03 0.05 -0.48 -0.55 8.60 7.59 2p8pA1 GLU 123 HA -0.02 0.18 0.59 -0.75 4.29 4.30 2p8pA1 GLU 123 HB2 -0.03 0.05 -0.05 -0.04 2.09 2.03 2p8pA1 GLU 123 HB3 -0.02 0.06 0.07 -0.04 1.99 2.07 2p8pA1 GLU 123 HG2 -0.02 0.04 -0.05 -0.04 2.34 2.28 2p8pA1 GLU 123 HG3 -0.03 -0.17 0.01 -0.04 2.34 2.11 2p8pA1 GLN 124 H -0.05 0.35 -0.27 -0.55 8.47 7.95 2p8pA1 GLN 124 HA -0.04 0.19 0.80 -0.75 4.36 4.55 2p8pA1 GLN 124 HB2 -0.06 -0.07 0.06 -0.04 2.15 2.03 2p8pA1 GLN 124 HB3 -0.09 0.13 0.14 -0.04 2.02 2.16 2p8pA1 GLN 124 HG2 -0.07 0.25 -0.14 -0.04 2.40 2.40 2p8pA1 GLN 124 HG3 -0.05 -0.01 0.02 -0.04 2.39 2.30 2p8pA1 GLN 124 HE21 -0.08 -0.01 -0.12 -0.04 6.97 6.72 2p8pA1 GLN 124 HE22 -0.07 0.02 -0.25 -0.04 7.69 7.36 2p8pA1 LEU 125 H -0.06 0.27 0.03 -0.55 8.37 8.07 2p8pA1 LEU 125 HA -0.05 0.10 0.27 -0.75 4.35 3.93 2p8pA1 LEU 125 HB2 -0.01 0.07 0.10 -0.04 1.64 1.76 2p8pA1 LEU 125 HB3 0.02 -0.00 0.02 -0.04 1.64 1.63 2p8pA1 LEU 125 HG -0.13 0.05 -0.00 -0.04 1.64 1.52 2p8pA1 LEU 125 HD13 0.01 0.00 -0.06 -0.04 0.93 0.85 2p8pA1 LEU 125 HD23 -0.15 0.00 -0.09 -0.04 0.89 0.61 2p8pA1 LYS 126 H -0.02 0.13 -0.48 -0.55 8.42 7.50 2p8pA1 LYS 126 HA 0.00 0.05 0.21 -0.75 4.32 3.82 2p8pA1 LYS 126 HB2 -0.01 0.06 -0.11 -0.04 1.87 1.77 2p8pA1 LYS 126 HB3 -0.01 0.00 0.03 -0.04 1.79 1.78 2p8pA1 LYS 126 HG2 0.00 -0.04 0.06 -0.04 1.46 1.44 2p8pA1 LYS 126 HG3 -0.01 0.25 0.23 -0.04 1.46 1.89 2p8pA1 LYS 126 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 2p8pA1 LYS 126 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 2p8pA1 LYS 126 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2p8pA1 LYS 126 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 2p8pA1 SER 127 H -0.02 0.52 -0.61 -0.55 8.46 7.80 2p8pA1 SER 127 HA -0.01 0.14 0.74 -0.75 4.49 4.60 2p8pA1 SER 127 HB2 -0.02 -0.05 0.17 -0.04 3.95 4.02 2p8pA1 SER 127 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.90 2p8pA1 GLY 128 H -0.01 0.63 -0.17 -0.55 8.43 8.34 2p8pA1 GLY 128 HA2 0.00 -0.04 0.36 -0.51 4.01 3.83 2p8pA1 GLY 128 HA3 -0.00 0.12 0.57 -0.51 4.01 4.18 2p8pA1 THR 129 H -0.03 0.30 -0.19 -0.55 8.28 7.81 2p8pA1 THR 129 HA -0.02 0.11 1.06 -0.75 4.39 4.79 2p8pA1 THR 129 HB -0.04 -0.02 -0.11 -0.04 4.32 4.10 2p8pA1 THR 129 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.11 2p8pA1 ALA 130 H -0.07 0.79 0.20 -0.55 8.40 8.77 2p8pA1 ALA 130 HA -0.22 0.09 0.82 -0.75 4.34 4.29 2p8pA1 ALA 130 HB3 -0.41 -0.00 -0.16 -0.04 1.41 0.79 2p8pA1 SER 131 H -0.16 0.15 0.06 -0.55 8.46 7.97 2p8pA1 SER 131 HA -0.13 0.33 0.98 -0.75 4.49 4.91 2p8pA1 SER 131 HB2 -0.07 -0.05 0.07 -0.04 3.95 3.86 2p8pA1 SER 131 HB3 -0.06 0.05 -0.09 -0.04 3.93 3.80 2p8pA1 VAL 132 H -0.20 0.84 0.29 -0.55 8.24 8.61 2p8pA1 VAL 132 HA 0.05 0.19 0.77 -0.75 4.13 4.39 2p8pA1 VAL 132 HB -0.45 -0.10 0.13 -0.04 2.12 1.66 2p8pA1 VAL 132 HG13 0.51 -0.00 -0.09 -0.04 0.97 1.35 2p8pA1 VAL 132 HG23 -0.11 0.02 -0.10 -0.04 0.95 0.73 2p8pA1 VAL 133 H 0.27 0.59 0.24 -0.55 8.24 8.79 2p8pA1 VAL 133 HA 0.38 0.31 1.18 -0.75 4.13 5.25 2p8pA1 VAL 133 HB 0.25 -0.01 0.07 -0.04 2.12 2.40 2p8pA1 VAL 133 HG13 0.24 -0.02 -0.23 -0.04 0.97 0.92 2p8pA1 VAL 133 HG23 0.07 -0.00 -0.25 -0.04 0.95 0.73 2p8pA1 CYS 134 H 0.49 0.74 0.41 -0.55 8.50 9.60 2p8pA1 CYS 134 HA 0.22 0.28 1.22 -0.75 4.58 5.55 2p8pA1 CYS 134 HB2 -0.27 -0.02 -0.04 -0.04 2.97 2.60 2p8pA1 CYS 134 HB3 -0.04 -0.09 0.09 -0.04 2.97 2.89 2p8pA1 LEU 135 H 0.19 0.90 0.39 -0.55 8.37 9.31 2p8pA1 LEU 135 HA 0.21 0.28 1.12 -0.75 4.35 5.20 2p8pA1 LEU 135 HB2 0.39 -0.02 -0.08 -0.04 1.64 1.89 2p8pA1 LEU 135 HB3 0.44 0.00 0.15 -0.04 1.64 2.19 2p8pA1 LEU 135 HG 0.34 -0.02 -0.29 -0.04 1.64 1.62 2p8pA1 LEU 135 HD13 0.17 0.02 -0.14 -0.04 0.93 0.94 2p8pA1 LEU 135 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 2p8pA1 LEU 136 H 0.17 0.83 0.28 -0.55 8.37 9.10 2p8pA1 LEU 136 HA 0.04 0.14 0.70 -0.75 4.35 4.48 2p8pA1 LEU 136 HB2 0.11 -0.05 0.21 -0.04 1.64 1.87 2p8pA1 LEU 136 HB3 -0.15 0.05 0.01 -0.04 1.64 1.51 2p8pA1 LEU 136 HG -0.14 0.03 -0.15 -0.04 1.64 1.35 2p8pA1 LEU 136 HD13 -0.04 -0.02 -0.38 -0.04 0.93 0.44 2p8pA1 LEU 136 HD23 -0.23 0.00 -0.16 -0.04 0.89 0.46 2p8pA1 ASN 137 H 0.22 0.73 0.08 -0.55 8.53 9.01 2p8pA1 ASN 137 HA 0.22 0.01 0.60 -0.75 4.76 4.84 2p8pA1 ASN 137 HB2 0.44 0.12 0.10 -0.04 2.88 3.50 2p8pA1 ASN 137 HB3 0.26 0.00 0.03 -0.04 2.79 3.04 2p8pA1 ASN 137 HD21 0.08 -0.02 0.00 -0.04 7.03 7.06 2p8pA1 ASN 137 HD22 0.19 0.05 -0.01 -0.04 7.74 7.93 2p8pA1 ASN 138 H 0.11 0.01 0.12 -0.55 8.53 8.23 2p8pA1 ASN 138 HA -0.00 0.09 0.30 -0.75 4.76 4.40 2p8pA1 ASN 138 HB2 0.06 0.05 0.12 -0.04 2.88 3.06 2p8pA1 ASN 138 HB3 0.01 -0.04 -0.00 -0.04 2.79 2.71 2p8pA1 ASN 138 HD21 0.06 -0.00 0.01 -0.04 7.03 7.06 2p8pA1 ASN 138 HD22 0.07 0.05 -0.00 -0.04 7.74 7.82 2p8pA1 PHE 139 H -0.18 0.70 0.21 -0.55 8.34 8.52 2p8pA1 PHE 139 HA 0.05 0.21 0.86 -0.75 4.62 4.99 2p8pA1 PHE 139 HB2 -0.27 0.12 -0.01 -0.04 3.15 2.94 2p8pA1 PHE 139 HB3 -0.12 0.04 -0.26 -0.04 3.06 2.69 2p8pA1 PHE 139 HD2 0.06 0.11 -0.41 -0.04 7.28 7.00 2p8pA1 PHE 139 HE2 0.02 -0.03 -0.23 -0.04 7.38 7.10 2p8pA1 PHE 139 HZ 0.02 -0.00 -0.20 -0.04 7.32 7.10 2p8pA1 TYR 140 H 0.40 0.69 0.26 -0.55 8.29 9.09 2p8pA1 TYR 140 HA 0.34 -0.05 0.51 -0.75 4.56 4.61 2p8pA1 TYR 140 HB2 0.09 0.08 -0.33 -0.04 3.06 2.86 2p8pA1 TYR 140 HB3 0.13 0.03 -0.01 -0.04 2.98 3.09 2p8pA1 TYR 140 HD2 0.13 0.03 -0.12 -0.04 7.15 7.15 2p8pA1 TYR 140 HE2 0.14 -0.02 0.02 -0.04 6.85 6.95 2p8pA1 PRO 141 HA -1.18 0.10 0.36 -0.51 4.44 3.21 2p8pA1 PRO 141 HB2 -0.29 -0.04 0.06 -0.04 2.28 1.96 2p8pA1 PRO 141 HB3 -0.62 0.07 0.09 -0.04 2.02 1.52 2p8pA1 PRO 141 HG2 -0.21 0.03 0.10 -0.04 2.03 1.90 2p8pA1 PRO 141 HG3 -0.16 0.06 0.08 -0.04 2.03 1.97 2p8pA1 PRO 141 HD2 -0.08 0.07 0.60 -0.04 3.68 4.23 2p8pA1 PRO 141 HD3 -0.05 0.10 -0.07 -0.04 3.65 3.59 2p8pA1 ARG 142 H -0.34 0.13 0.07 -0.55 8.46 7.77 2p8pA1 ARG 142 HA -0.22 0.08 0.25 -0.75 4.34 3.69 2p8pA1 ARG 142 HB2 -0.81 -0.01 0.09 -0.04 1.90 1.12 2p8pA1 ARG 142 HB3 -0.29 0.01 -0.04 -0.04 1.80 1.44 2p8pA1 ARG 142 HG2 -0.34 0.02 0.02 -0.04 1.67 1.33 2p8pA1 ARG 142 HG3 -1.63 -0.00 0.01 -0.04 1.67 0.00 2p8pA1 ARG 142 HD2 -0.31 -0.02 -0.04 -0.04 3.22 2.82 2p8pA1 ARG 142 HD3 -0.17 0.01 -0.08 -0.04 3.22 2.93 2p8pA1 GLU 143 H -0.07 -0.02 -0.42 -0.55 8.60 7.54 2p8pA1 GLU 143 HA -0.01 0.05 0.47 -0.75 4.29 4.04 2p8pA1 GLU 143 HB2 -0.11 -0.03 0.06 -0.04 2.09 1.97 2p8pA1 GLU 143 HB3 -0.06 0.04 -0.06 -0.04 1.99 1.86 2p8pA1 GLU 143 HG2 -0.04 0.05 -0.04 -0.04 2.34 2.26 2p8pA1 GLU 143 HG3 -0.08 -0.11 -0.04 -0.04 2.34 2.08 2p8pA1 ALA 144 H -0.00 0.30 0.30 -0.55 8.40 8.45 2p8pA1 ALA 144 HA -0.05 0.19 0.73 -0.75 4.34 4.46 2p8pA1 ALA 144 HB3 -0.29 0.01 -0.09 -0.04 1.41 0.99 2p8pA1 LYS 145 H -0.08 0.58 0.26 -0.55 8.42 8.62 2p8pA1 LYS 145 HA -0.03 0.11 0.85 -0.75 4.32 4.49 2p8pA1 LYS 145 HB2 -0.03 0.03 -0.14 -0.04 1.87 1.68 2p8pA1 LYS 145 HB3 -0.05 -0.02 0.08 -0.04 1.79 1.76 2p8pA1 LYS 145 HG2 -0.04 0.05 -0.34 -0.04 1.46 1.08 2p8pA1 LYS 145 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.39 2p8pA1 LYS 145 HD2 -0.03 0.00 -0.07 -0.04 1.69 1.55 2p8pA1 LYS 145 HD3 -0.04 -0.04 -0.09 -0.04 1.68 1.47 2p8pA1 LYS 145 HE2 -0.02 -0.01 -0.14 -0.04 2.99 2.78 2p8pA1 LYS 145 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 2p8pA1 VAL 146 H -0.04 0.18 0.12 -0.55 8.24 7.96 2p8pA1 VAL 146 HA -0.17 0.28 0.92 -0.75 4.13 4.41 2p8pA1 VAL 146 HB -0.05 -0.04 -0.00 -0.04 2.12 1.99 2p8pA1 VAL 146 HG13 -0.49 -0.01 -0.28 -0.04 0.97 0.15 2p8pA1 VAL 146 HG23 -0.09 -0.00 -0.19 -0.04 0.95 0.62 2p8pA1 GLN 147 H -0.21 0.68 0.28 -0.55 8.47 8.67 2p8pA1 GLN 147 HA -0.00 0.14 0.92 -0.75 4.36 4.66 2p8pA1 GLN 147 HB2 -0.04 0.02 -0.12 -0.04 2.15 1.96 2p8pA1 GLN 147 HB3 -0.08 -0.03 0.11 -0.04 2.02 1.98 2p8pA1 GLN 147 HG2 0.00 -0.03 -0.26 -0.04 2.40 2.06 2p8pA1 GLN 147 HG3 0.02 0.04 0.03 -0.04 2.39 2.44 2p8pA1 GLN 147 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 2p8pA1 GLN 147 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.62 2p8pA1 TRP 148 H 0.23 0.24 0.17 -0.55 7.97 8.07 2p8pA1 TRP 148 HA 0.01 0.37 1.11 -0.75 4.62 5.36 2p8pA1 TRP 148 HB2 0.02 0.00 0.15 -0.04 3.23 3.36 2p8pA1 TRP 148 HB3 0.03 0.02 -0.03 -0.04 3.23 3.20 2p8pA1 TRP 148 HD1 0.04 0.01 -0.15 -0.04 7.22 7.08 2p8pA1 TRP 148 HE1 0.06 -0.07 -0.30 -0.04 10.20 9.85 2p8pA1 TRP 148 HE3 0.09 0.11 -0.01 -0.04 7.59 7.74 2p8pA1 TRP 148 HZ2 0.10 0.22 -0.09 -0.04 7.44 7.64 2p8pA1 TRP 148 HZ3 0.20 -0.01 -0.28 -0.04 7.13 7.00 2p8pA1 TRP 148 HH2 0.17 -0.01 -0.52 -0.04 7.19 6.79 2p8pA1 LYS 149 H 0.21 0.52 0.28 -0.55 8.42 8.87 2p8pA1 LYS 149 HA 0.05 0.34 0.64 -0.75 4.32 4.60 2p8pA1 LYS 149 HB2 -0.01 -0.08 -0.10 -0.04 1.87 1.64 2p8pA1 LYS 149 HB3 -0.02 -0.05 -0.40 -0.04 1.79 1.28 2p8pA1 LYS 149 HG2 0.01 0.03 -0.30 -0.04 1.46 1.15 2p8pA1 LYS 149 HG3 0.03 -0.08 -0.84 -0.04 1.46 0.54 2p8pA1 LYS 149 HD2 -0.02 0.02 -0.21 -0.04 1.69 1.44 2p8pA1 LYS 149 HD3 -0.02 -0.04 -0.20 -0.04 1.68 1.38 2p8pA1 LYS 149 HE2 -0.02 -0.05 -0.17 -0.04 2.99 2.70 2p8pA1 LYS 149 HE3 -0.01 0.04 -0.16 -0.04 2.99 2.82 2p8pA1 VAL 150 H -0.10 0.65 0.10 -0.55 8.24 8.34 2p8pA1 VAL 150 HA -0.43 0.27 0.90 -0.75 4.13 4.12 2p8pA1 VAL 150 HB -0.31 0.03 0.14 -0.04 2.12 1.94 2p8pA1 VAL 150 HG13 -0.76 0.01 -0.11 -0.04 0.97 0.07 2p8pA1 VAL 150 HG23 -0.14 -0.01 -0.17 -0.04 0.95 0.59 2p8pA1 ASP 151 H -0.23 0.53 0.16 -0.55 8.40 8.32 2p8pA1 ASP 151 HA -0.10 -0.02 0.39 -0.75 4.63 4.13 2p8pA1 ASP 151 HB2 -0.09 0.27 0.17 -0.04 2.71 3.02 2p8pA1 ASP 151 HB3 -0.03 0.04 0.29 -0.04 2.70 2.96 2p8pA1 ASN 152 H -0.09 0.06 -0.15 -0.55 8.53 7.81 2p8pA1 ASN 152 HA -0.05 -0.01 0.15 -0.75 4.76 4.10 2p8pA1 ASN 152 HB2 -0.04 0.11 -0.35 -0.04 2.88 2.56 2p8pA1 ASN 152 HB3 -0.03 0.03 0.12 -0.04 2.79 2.87 2p8pA1 ASN 152 HD21 -0.03 0.02 -0.07 -0.04 7.03 6.91 2p8pA1 ASN 152 HD22 -0.03 0.00 -0.16 -0.04 7.74 7.51 2p8pA1 ALA 153 H -0.09 0.14 -0.90 -0.55 8.40 7.00 2p8pA1 ALA 153 HA -0.04 0.12 0.71 -0.75 4.34 4.38 2p8pA1 ALA 153 HB3 -0.09 0.06 0.02 -0.04 1.41 1.37 2p8pA1 LEU 154 H -0.01 0.17 0.12 -0.55 8.37 8.10 2p8pA1 LEU 154 HA 0.02 0.09 0.47 -0.75 4.35 4.19 2p8pA1 LEU 154 HB2 0.00 -0.01 0.14 -0.04 1.64 1.73 2p8pA1 LEU 154 HB3 0.01 -0.02 0.03 -0.04 1.64 1.63 2p8pA1 LEU 154 HG 0.04 0.11 -0.02 -0.04 1.64 1.73 2p8pA1 LEU 154 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2p8pA1 LEU 154 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 2p8pA1 GLN 155 H 0.09 0.74 0.37 -0.55 8.47 9.13 2p8pA1 GLN 155 HA 0.01 0.10 0.73 -0.75 4.36 4.45 2p8pA1 GLN 155 HB2 0.17 -0.04 0.08 -0.04 2.15 2.32 2p8pA1 GLN 155 HB3 0.01 -0.05 -0.05 -0.04 2.02 1.88 2p8pA1 GLN 155 HG2 0.05 0.00 -0.23 -0.04 2.40 2.18 2p8pA1 GLN 155 HG3 0.00 -0.03 -0.17 -0.04 2.39 2.15 2p8pA1 GLN 155 HE21 -0.10 -0.00 -0.16 -0.04 6.97 6.67 2p8pA1 GLN 155 HE22 -0.06 0.28 -0.31 -0.04 7.69 7.57 2p8pA1 SER 156 H 0.02 0.30 0.17 -0.55 8.46 8.41 2p8pA1 SER 156 HA 0.05 0.09 0.84 -0.75 4.49 4.72 2p8pA1 SER 156 HB2 0.03 0.05 -0.17 -0.04 3.95 3.82 2p8pA1 SER 156 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 2p8pA1 GLY 157 H 0.04 0.18 0.15 -0.55 8.43 8.26 2p8pA1 GLY 157 HA2 0.02 0.06 0.39 -0.51 4.01 3.97 2p8pA1 GLY 157 HA3 0.01 0.17 0.58 -0.51 4.01 4.27 2p8pA1 ASN 158 H 0.01 0.01 -0.37 -0.55 8.53 7.63 2p8pA1 ASN 158 HA -0.02 0.26 0.91 -0.75 4.76 5.16 2p8pA1 ASN 158 HB2 -0.06 0.16 0.25 -0.04 2.88 3.19 2p8pA1 ASN 158 HB3 -0.02 0.04 -0.01 -0.04 2.79 2.76 2p8pA1 ASN 158 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.88 2p8pA1 ASN 158 HD22 -0.03 0.05 -0.00 -0.04 7.74 7.72 2p8pA1 SER 159 H 0.02 0.09 -0.07 -0.55 8.46 7.95 2p8pA1 SER 159 HA -0.06 0.43 1.04 -0.75 4.49 5.16 2p8pA1 SER 159 HB2 0.09 0.01 -0.20 -0.04 3.95 3.80 2p8pA1 SER 159 HB3 -0.03 -0.07 -0.21 -0.04 3.93 3.57 2p8pA1 GLN 160 H 0.06 0.41 0.27 -0.55 8.47 8.67 2p8pA1 GLN 160 HA 0.07 0.14 0.90 -0.75 4.36 4.71 2p8pA1 GLN 160 HB2 0.04 0.01 0.09 -0.04 2.15 2.24 2p8pA1 GLN 160 HB3 0.05 0.06 0.00 -0.04 2.02 2.09 2p8pA1 GLN 160 HG2 0.03 0.02 0.07 -0.04 2.40 2.48 2p8pA1 GLN 160 HG3 0.02 0.01 -0.31 -0.04 2.39 2.07 2p8pA1 GLN 160 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2p8pA1 GLN 160 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 2p8pA1 GLU 161 H 0.08 0.18 0.20 -0.55 8.60 8.50 2p8pA1 GLU 161 HA 0.12 0.35 1.18 -0.75 4.29 5.19 2p8pA1 GLU 161 HB2 0.08 -0.02 0.05 -0.04 2.09 2.17 2p8pA1 GLU 161 HB3 0.09 0.03 -0.06 -0.04 1.99 2.00 2p8pA1 GLU 161 HG2 0.13 0.04 -0.07 -0.04 2.34 2.39 2p8pA1 GLU 161 HG3 0.13 -0.07 -0.20 -0.04 2.34 2.16 2p8pA1 SER 162 H 0.10 0.37 0.31 -0.55 8.46 8.69 2p8pA1 SER 162 HA 0.07 0.10 0.75 -0.75 4.49 4.66 2p8pA1 SER 162 HB2 0.06 0.07 -0.21 -0.04 3.95 3.83 2p8pA1 SER 162 HB3 0.08 -0.04 0.05 -0.04 3.93 3.98 2p8pA1 VAL 163 H 0.07 0.25 0.21 -0.55 8.24 8.22 2p8pA1 VAL 163 HA 0.12 0.26 1.12 -0.75 4.13 4.87 2p8pA1 VAL 163 HB 0.08 -0.01 0.08 -0.04 2.12 2.23 2p8pA1 VAL 163 HG13 0.10 0.07 0.00 -0.04 0.97 1.11 2p8pA1 VAL 163 HG23 0.09 -0.01 -0.12 -0.04 0.95 0.87 2p8pA1 THR 164 H 0.09 0.45 0.31 -0.55 8.28 8.59 2p8pA1 THR 164 HA 0.05 0.06 0.53 -0.75 4.39 4.28 2p8pA1 THR 164 HB 0.00 0.11 0.13 -0.04 4.32 4.52 2p8pA1 THR 164 HG23 0.03 0.00 0.03 -0.04 1.22 1.24 2p8pA1 GLU 165 H 0.02 0.08 0.16 -0.55 8.60 8.32 2p8pA1 GLU 165 HA 0.11 0.14 0.73 -0.75 4.29 4.52 2p8pA1 GLU 165 HB2 0.01 -0.04 0.12 -0.04 2.09 2.13 2p8pA1 GLU 165 HB3 0.01 0.08 0.05 -0.04 1.99 2.09 2p8pA1 GLU 165 HG2 0.08 0.05 -0.02 -0.04 2.34 2.41 2p8pA1 GLU 165 HG3 0.04 -0.02 0.02 -0.04 2.34 2.34 2p8pA1 GLN 166 H -0.05 0.09 0.08 -0.55 8.47 8.05 2p8pA1 GLN 166 HA -0.82 0.18 0.27 -0.75 4.36 3.25 2p8pA1 GLN 166 HB2 -0.33 -0.03 0.09 -0.04 2.15 1.84 2p8pA1 GLN 166 HB3 -0.19 0.00 0.06 -0.04 2.02 1.84 2p8pA1 GLN 166 HG2 -0.32 0.05 -0.19 -0.04 2.40 1.90 2p8pA1 GLN 166 HG3 -0.70 0.05 -0.27 -0.04 2.39 1.43 2p8pA1 GLN 166 HE21 0.16 0.10 0.10 -0.04 6.97 7.29 2p8pA1 GLN 166 HE22 0.08 0.16 -0.03 -0.04 7.69 7.86 2p8pA1 ASP 167 H -0.31 0.58 0.31 -0.55 8.40 8.43 2p8pA1 ASP 167 HA -0.11 0.11 0.58 -0.75 4.63 4.45 2p8pA1 ASP 167 HB2 -0.13 0.23 0.20 -0.04 2.71 2.97 2p8pA1 ASP 167 HB3 -0.13 -0.37 0.20 -0.04 2.70 2.37 2p8pA1 SER 168 H -0.07 0.15 0.21 -0.55 8.46 8.21 2p8pA1 SER 168 HA -0.07 0.15 0.39 -0.75 4.49 4.20 2p8pA1 SER 168 HB2 -0.04 -0.06 0.11 -0.04 3.95 3.91 2p8pA1 SER 168 HB3 -0.03 0.05 0.08 -0.04 3.93 3.98 2p8pA1 LYS 169 H -0.06 -0.11 -0.18 -0.55 8.42 7.51 2p8pA1 LYS 169 HA -0.05 0.28 0.86 -0.75 4.32 4.65 2p8pA1 LYS 169 HB2 -0.04 -0.09 0.06 -0.04 1.87 1.77 2p8pA1 LYS 169 HB3 -0.04 0.06 -0.04 -0.04 1.79 1.74 2p8pA1 LYS 169 HG2 -0.03 0.09 -0.07 -0.04 1.46 1.41 2p8pA1 LYS 169 HG3 -0.03 -0.09 -0.15 -0.04 1.46 1.14 2p8pA1 LYS 169 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 2p8pA1 LYS 169 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.62 2p8pA1 LYS 169 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 2p8pA1 LYS 169 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2p8pA1 ASP 170 H -0.07 -0.10 -0.01 -0.55 8.40 7.66 2p8pA1 ASP 170 HA -0.06 0.17 0.46 -0.75 4.63 4.44 2p8pA1 ASP 170 HB2 -0.08 -0.14 0.13 -0.04 2.71 2.58 2p8pA1 ASP 170 HB3 -0.07 0.06 -0.11 -0.04 2.70 2.54 2p8pA1 SER 171 H -0.15 0.13 -0.10 -0.55 8.46 7.80 2p8pA1 SER 171 HA -0.23 0.13 0.19 -0.75 4.49 3.83 2p8pA1 SER 171 HB2 -0.24 0.20 0.16 -0.04 3.95 4.03 2p8pA1 SER 171 HB3 -0.31 -0.01 0.07 -0.04 3.93 3.64 2p8pA1 THR 172 H -0.19 -0.14 -0.01 -0.55 8.28 7.39 2p8pA1 THR 172 HA -0.03 0.38 0.85 -0.75 4.39 4.83 2p8pA1 THR 172 HB -0.07 0.02 -0.09 -0.04 4.32 4.14 2p8pA1 THR 172 HG23 0.02 0.07 -0.45 -0.04 1.22 0.81 2p8pA1 TYR 173 H -0.25 0.80 0.30 -0.55 8.29 8.59 2p8pA1 TYR 173 HA -0.22 0.13 0.69 -0.75 4.56 4.41 2p8pA1 TYR 173 HB2 -1.18 0.07 -0.08 -0.04 3.06 1.82 2p8pA1 TYR 173 HB3 -0.42 0.04 -0.03 -0.04 2.98 2.52 2p8pA1 TYR 173 HD2 -0.09 0.21 -0.07 -0.04 7.15 7.17 2p8pA1 TYR 173 HE2 0.09 -0.01 0.00 -0.04 6.85 6.89 2p8pA1 SER 174 H -0.02 0.21 0.19 -0.55 8.46 8.29 2p8pA1 SER 174 HA 0.15 0.37 0.81 -0.75 4.49 5.07 2p8pA1 SER 174 HB2 0.05 -0.05 0.05 -0.04 3.95 3.96 2p8pA1 SER 174 HB3 0.12 0.06 0.01 -0.04 3.93 4.08 2p8pA1 LEU 175 H 0.38 0.59 0.27 -0.55 8.37 9.07 2p8pA1 LEU 175 HA 0.18 0.31 1.14 -0.75 4.35 5.22 2p8pA1 LEU 175 HB2 0.36 0.00 -0.07 -0.04 1.64 1.88 2p8pA1 LEU 175 HB3 0.25 -0.04 0.06 -0.04 1.64 1.88 2p8pA1 LEU 175 HG 0.14 0.13 0.03 -0.04 1.64 1.90 2p8pA1 LEU 175 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.88 2p8pA1 LEU 175 HD23 0.08 -0.03 -0.35 -0.04 0.89 0.55 2p8pA1 SER 176 H 0.13 0.49 0.32 -0.55 8.46 8.85 2p8pA1 SER 176 HA 0.17 0.35 1.12 -0.75 4.49 5.38 2p8pA1 SER 176 HB2 0.14 0.02 -0.01 -0.04 3.95 4.06 2p8pA1 SER 176 HB3 0.12 -0.05 -0.07 -0.04 3.93 3.88 2p8pA1 SER 177 H 0.23 0.71 0.38 -0.55 8.46 9.23 2p8pA1 SER 177 HA 0.23 0.29 1.05 -0.75 4.49 5.30 2p8pA1 SER 177 HB2 0.16 -0.02 -0.08 -0.04 3.95 3.97 2p8pA1 SER 177 HB3 0.29 -0.04 0.07 -0.04 3.93 4.20 2p8pA1 THR 178 H 0.20 0.64 0.30 -0.55 8.28 8.88 2p8pA1 THR 178 HA 0.17 0.35 1.26 -0.75 4.39 5.41 2p8pA1 THR 178 HB 0.04 -0.05 0.16 -0.04 4.32 4.43 2p8pA1 THR 178 HG23 -0.01 0.00 -0.26 -0.04 1.22 0.91 2p8pA1 LEU 179 H -0.51 0.64 0.30 -0.55 8.37 8.25 2p8pA1 LEU 179 HA -0.51 0.12 0.67 -0.75 4.35 3.88 2p8pA1 LEU 179 HB2 -2.66 -0.04 0.02 -0.04 1.64 -1.09 2p8pA1 LEU 179 HB3 -1.35 -0.01 0.18 -0.04 1.64 0.43 2p8pA1 LEU 179 HG -0.33 0.00 -0.34 -0.04 1.64 0.93 2p8pA1 LEU 179 HD13 -0.32 0.03 -0.13 -0.04 0.93 0.48 2p8pA1 LEU 179 HD23 -0.24 -0.01 -0.12 -0.04 0.89 0.48 2p8pA1 THR 180 H -0.18 0.65 0.37 -0.55 8.28 8.58 2p8pA1 THR 180 HA -0.12 0.24 1.14 -0.75 4.39 4.90 2p8pA1 THR 180 HB -0.06 0.03 0.17 -0.04 4.32 4.42 2p8pA1 THR 180 HG23 -0.05 -0.02 -0.12 -0.04 1.22 0.99 2p8pA1 LEU 181 H -0.07 0.76 0.37 -0.55 8.37 8.88 2p8pA1 LEU 181 HA 0.01 0.17 0.83 -0.75 4.35 4.60 2p8pA1 LEU 181 HB2 0.10 0.02 -0.03 -0.04 1.64 1.69 2p8pA1 LEU 181 HB3 0.13 -0.07 0.07 -0.04 1.64 1.72 2p8pA1 LEU 181 HG 0.01 -0.03 -0.37 -0.04 1.64 1.21 2p8pA1 LEU 181 HD13 0.34 0.00 -0.15 -0.04 0.93 1.09 2p8pA1 LEU 181 HD23 0.02 0.04 -0.04 -0.04 0.89 0.86 2p8pA1 SER 182 H 0.06 0.12 0.18 -0.55 8.46 8.27 2p8pA1 SER 182 HA 0.02 0.27 0.86 -0.75 4.49 4.88 2p8pA1 SER 182 HB2 0.03 0.06 0.17 -0.04 3.95 4.17 2p8pA1 SER 182 HB3 0.03 0.11 0.13 -0.04 3.93 4.15 2p8pA1 LYS 183 H 0.03 0.75 0.12 -0.55 8.42 8.77 2p8pA1 LYS 183 HA 0.11 0.05 0.20 -0.75 4.32 3.92 2p8pA1 LYS 183 HB2 0.02 0.02 -0.09 -0.04 1.87 1.78 2p8pA1 LYS 183 HB3 0.04 -0.04 0.13 -0.04 1.79 1.88 2p8pA1 LYS 183 HG2 0.07 -0.01 -0.23 -0.04 1.46 1.25 2p8pA1 LYS 183 HG3 0.06 -0.04 -0.03 -0.04 1.46 1.41 2p8pA1 LYS 183 HD2 0.02 0.17 0.03 -0.04 1.69 1.87 2p8pA1 LYS 183 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.58 2p8pA1 LYS 183 HE2 0.03 -0.06 -0.22 -0.04 2.99 2.70 2p8pA1 LYS 183 HE3 0.02 0.01 -0.09 -0.04 2.99 2.89 2p8pA1 ALA 184 H 0.05 0.12 -0.16 -0.55 8.40 7.87 2p8pA1 ALA 184 HA 0.05 0.11 0.25 -0.75 4.34 3.99 2p8pA1 ALA 184 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 2p8pA1 ASP 185 H 0.09 0.03 -0.26 -0.55 8.40 7.71 2p8pA1 ASP 185 HA 0.09 0.11 0.34 -0.75 4.63 4.42 2p8pA1 ASP 185 HB2 0.11 -0.12 0.16 -0.04 2.71 2.81 2p8pA1 ASP 185 HB3 0.16 0.05 -0.01 -0.04 2.70 2.85 2p8pA1 TYR 186 H 0.23 0.67 -0.13 -0.55 8.29 8.51 2p8pA1 TYR 186 HA 0.25 -0.01 0.33 -0.75 4.56 4.38 2p8pA1 TYR 186 HB2 0.03 -0.06 -0.10 -0.04 3.06 2.88 2p8pA1 TYR 186 HB3 0.04 0.11 0.10 -0.04 2.98 3.18 2p8pA1 TYR 186 HD2 -0.09 -0.01 -0.08 -0.04 7.15 6.92 2p8pA1 TYR 186 HE2 -0.46 -0.01 -0.05 -0.04 6.85 6.28 2p8pA1 GLU 187 H 0.13 0.58 -0.15 -0.55 8.60 8.61 2p8pA1 GLU 187 HA -0.11 0.11 0.41 -0.75 4.29 3.95 2p8pA1 GLU 187 HB2 0.05 0.08 0.04 -0.04 2.09 2.22 2p8pA1 GLU 187 HB3 0.01 -0.04 0.13 -0.04 1.99 2.05 2p8pA1 GLU 187 HG2 0.09 -0.01 -0.01 -0.04 2.34 2.37 2p8pA1 GLU 187 HG3 0.21 0.02 0.01 -0.04 2.34 2.54 2p8pA1 LYS 188 H -0.01 0.33 -0.68 -0.55 8.42 7.50 2p8pA1 LYS 188 HA -0.15 0.09 0.71 -0.75 4.32 4.21 2p8pA1 LYS 188 HB2 -0.23 0.16 0.09 -0.04 1.87 1.85 2p8pA1 LYS 188 HB3 -0.45 -0.08 0.09 -0.04 1.79 1.31 2p8pA1 LYS 188 HG2 -0.09 -0.05 0.01 -0.04 1.46 1.29 2p8pA1 LYS 188 HG3 -0.04 0.33 0.00 -0.04 1.46 1.71 2p8pA1 LYS 188 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 2p8pA1 LYS 188 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.54 2p8pA1 LYS 188 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2p8pA1 LYS 188 HE3 0.01 0.01 -0.25 -0.04 2.99 2.72 2p8pA1 HIS 189 H -0.03 0.42 -0.12 -0.55 8.41 8.14 2p8pA1 HIS 189 HA -0.07 0.14 0.87 -0.75 4.63 4.81 2p8pA1 HIS 189 HB2 -0.15 0.08 -0.04 -0.04 3.26 3.12 2p8pA1 HIS 189 HB3 -0.25 -0.16 -0.04 -0.04 3.20 2.70 2p8pA1 HIS 189 HD2 -0.08 -0.04 -0.00 -0.04 6.97 6.80 2p8pA1 HIS 189 HE1 -0.00 -0.07 -0.04 -0.04 7.75 7.60 2p8pA1 LYS 190 H -0.01 0.05 0.12 -0.55 8.42 8.02 2p8pA1 LYS 190 HA 0.05 0.25 1.06 -0.75 4.32 4.92 2p8pA1 LYS 190 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 2p8pA1 LYS 190 HB3 0.01 -0.10 0.01 -0.04 1.79 1.66 2p8pA1 LYS 190 HG2 0.01 0.06 -0.17 -0.04 1.46 1.31 2p8pA1 LYS 190 HG3 -0.01 0.04 -0.22 -0.04 1.46 1.22 2p8pA1 LYS 190 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 2p8pA1 LYS 190 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 2p8pA1 LYS 190 HE2 -0.00 0.03 -0.07 -0.04 2.99 2.91 2p8pA1 LYS 190 HE3 -0.02 0.05 -0.08 -0.04 2.99 2.90 2p8pA1 VAL 191 H -0.11 0.07 0.18 -0.55 8.24 7.82 2p8pA1 VAL 191 HA -0.11 0.33 0.86 -0.75 4.13 4.45 2p8pA1 VAL 191 HB -0.12 -0.16 0.18 -0.04 2.12 1.98 2p8pA1 VAL 191 HG13 -0.07 0.02 -0.17 -0.04 0.97 0.71 2p8pA1 VAL 191 HG23 -0.04 0.01 0.01 -0.04 0.95 0.89 2p8pA1 TYR 192 H -0.30 0.59 0.40 -0.55 8.29 8.42 2p8pA1 TYR 192 HA -0.07 0.18 1.03 -0.75 4.56 4.94 2p8pA1 TYR 192 HB2 -1.33 0.00 0.17 -0.04 3.06 1.86 2p8pA1 TYR 192 HB3 -0.04 0.02 -0.04 -0.04 2.98 2.88 2p8pA1 TYR 192 HD2 -0.18 0.06 -0.09 -0.04 7.15 6.91 2p8pA1 TYR 192 HE2 -0.09 0.10 -0.17 -0.04 6.85 6.65 2p8pA1 GLU 193 H 0.10 0.67 0.35 -0.55 8.60 9.17 2p8pA1 GLU 193 HA 0.03 0.34 1.21 -0.75 4.29 5.11 2p8pA1 GLU 193 HB2 -0.04 0.03 -0.16 -0.04 2.09 1.88 2p8pA1 GLU 193 HB3 -0.03 -0.07 -0.23 -0.04 1.99 1.61 2p8pA1 GLU 193 HG2 -0.00 0.17 0.10 -0.04 2.34 2.57 2p8pA1 GLU 193 HG3 -0.02 0.00 -0.16 -0.04 2.34 2.12 2p8pA1 CYS 194 H -0.11 0.72 0.25 -0.55 8.50 8.81 2p8pA1 CYS 194 HA -0.74 0.21 0.92 -0.75 4.58 4.21 2p8pA1 CYS 194 HB2 -0.78 -0.00 -0.07 -0.04 2.97 2.08 2p8pA1 CYS 194 HB3 -0.26 0.01 0.19 -0.04 2.97 2.88 2p8pA1 GLU 195 H -0.25 0.79 0.23 -0.55 8.60 8.82 2p8pA1 GLU 195 HA -0.13 0.23 0.93 -0.75 4.29 4.57 2p8pA1 GLU 195 HB2 -0.09 -0.07 -0.04 -0.04 2.09 1.86 2p8pA1 GLU 195 HB3 -0.10 -0.07 0.12 -0.04 1.99 1.91 2p8pA1 GLU 195 HG2 -0.08 0.02 -0.31 -0.04 2.34 1.93 2p8pA1 GLU 195 HG3 -0.07 0.06 -0.20 -0.04 2.34 2.08 2p8pA1 VAL 196 H -0.13 0.87 0.31 -0.55 8.24 8.74 2p8pA1 VAL 196 HA -0.14 0.26 1.04 -0.75 4.13 4.53 2p8pA1 VAL 196 HB -0.14 0.01 0.13 -0.04 2.12 2.08 2p8pA1 VAL 196 HG13 -0.17 -0.02 -0.26 -0.04 0.97 0.48 2p8pA1 VAL 196 HG23 -0.18 -0.01 -0.24 -0.04 0.95 0.48 2p8pA1 THR 197 H -0.09 0.70 0.36 -0.55 8.28 8.70 2p8pA1 THR 197 HA -0.05 0.11 0.83 -0.75 4.39 4.52 2p8pA1 THR 197 HB -0.05 -0.05 0.06 -0.04 4.32 4.24 2p8pA1 THR 197 HG23 -0.04 0.01 -0.05 -0.04 1.22 1.10 2p8pA1 HIS 198 H -0.00 0.43 0.21 -0.55 8.41 8.50 2p8pA1 HIS 198 HA -0.11 0.16 0.54 -0.75 4.63 4.46 2p8pA1 HIS 198 HB2 -0.22 0.09 -0.21 -0.04 3.26 2.88 2p8pA1 HIS 198 HB3 -0.12 -0.05 -0.07 -0.04 3.20 2.91 2p8pA1 HIS 198 HD2 -0.32 0.15 0.06 -0.04 6.97 6.81 2p8pA1 HIS 198 HE1 0.08 0.31 -0.04 -0.04 7.75 8.05 2p8pA1 GLN 199 H -0.95 0.24 0.17 -0.55 8.47 7.38 2p8pA1 GLN 199 HA -0.11 0.18 0.56 -0.75 4.36 4.24 2p8pA1 GLN 199 HB2 -0.25 0.01 0.11 -0.04 2.15 1.98 2p8pA1 GLN 199 HB3 -0.40 0.03 0.18 -0.04 2.02 1.78 2p8pA1 GLN 199 HG2 -0.05 0.01 -0.14 -0.04 2.40 2.18 2p8pA1 GLN 199 HG3 -0.07 0.01 0.05 -0.04 2.39 2.33 2p8pA1 GLN 199 HE21 -0.09 -0.03 0.03 -0.04 6.97 6.84 2p8pA1 GLN 199 HE22 -0.15 0.00 0.03 -0.04 7.69 7.54 2p8pA1 GLY 200 H 0.46 0.12 -0.06 -0.55 8.43 8.40 2p8pA1 GLY 200 HA2 0.10 0.09 0.35 -0.51 4.01 4.04 2p8pA1 GLY 200 HA3 0.21 0.02 0.13 -0.51 4.01 3.85 2p8pA1 LEU 201 H 0.10 0.15 -0.82 -0.55 8.37 7.25 2p8pA1 LEU 201 HA 0.01 0.09 0.80 -0.75 4.35 4.49 2p8pA1 LEU 201 HB2 0.01 0.03 0.03 -0.04 1.64 1.68 2p8pA1 LEU 201 HB3 -0.02 0.15 0.04 -0.04 1.64 1.77 2p8pA1 LEU 201 HG 0.01 -0.13 -0.15 -0.04 1.64 1.33 2p8pA1 LEU 201 HD13 -0.07 -0.04 -0.01 -0.04 0.93 0.78 2p8pA1 LEU 201 HD23 -0.04 0.06 -0.03 -0.04 0.89 0.83 2p8pA1 SER 202 H -0.00 0.13 0.09 -0.55 8.46 8.13 2p8pA1 SER 202 HA -0.01 0.11 0.40 -0.75 4.49 4.24 2p8pA1 SER 202 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.96 2p8pA1 SER 202 HB3 -0.00 0.01 0.10 -0.04 3.93 4.00 2p8pA1 SER 203 H -0.02 0.11 -0.17 -0.55 8.46 7.84 2p8pA1 SER 203 HA -0.02 0.19 0.65 -0.75 4.49 4.55 2p8pA1 SER 203 HB2 -0.02 -0.06 -0.09 -0.04 3.95 3.74 2p8pA1 SER 203 HB3 -0.02 0.05 -0.03 -0.04 3.93 3.89 2p8pA1 PRO 204 HA -0.05 0.20 0.48 -0.51 4.44 4.56 2p8pA1 PRO 204 HB2 -0.04 -0.03 0.06 -0.04 2.28 2.22 2p8pA1 PRO 204 HB3 -0.06 0.02 -0.15 -0.04 2.02 1.79 2p8pA1 PRO 204 HG2 -0.04 0.01 0.01 -0.04 2.03 1.98 2p8pA1 PRO 204 HG3 -0.04 0.02 0.02 -0.04 2.03 1.99 2p8pA1 PRO 204 HD2 -0.03 0.07 0.14 -0.04 3.68 3.82 2p8pA1 PRO 204 HD3 -0.03 0.17 0.16 -0.04 3.65 3.91 2p8pA1 VAL 205 H -0.07 0.31 0.38 -0.55 8.24 8.31 2p8pA1 VAL 205 HA -0.06 0.04 0.60 -0.75 4.13 3.95 2p8pA1 VAL 205 HB -0.10 0.02 0.21 -0.04 2.12 2.21 2p8pA1 VAL 205 HG13 -0.10 -0.02 -0.09 -0.04 0.97 0.72 2p8pA1 VAL 205 HG23 -0.06 0.03 0.11 -0.04 0.95 0.99 2p8pA1 THR 206 H -0.06 0.20 0.19 -0.55 8.28 8.05 2p8pA1 THR 206 HA -0.10 0.31 1.04 -0.75 4.39 4.88 2p8pA1 THR 206 HB -0.05 -0.02 0.07 -0.04 4.32 4.27 2p8pA1 THR 206 HG23 -0.06 -0.02 -0.28 -0.04 1.22 0.81 2p8pA1 LYS 207 H -0.10 0.57 0.23 -0.55 8.42 8.57 2p8pA1 LYS 207 HA -0.03 0.14 0.91 -0.75 4.32 4.59 2p8pA1 LYS 207 HB2 -0.08 -0.01 0.07 -0.04 1.87 1.81 2p8pA1 LYS 207 HB3 -0.03 0.01 0.01 -0.04 1.79 1.74 2p8pA1 LYS 207 HG2 -0.11 -0.06 -0.28 -0.04 1.46 0.97 2p8pA1 LYS 207 HG3 -0.15 -0.03 -0.25 -0.04 1.46 0.99 2p8pA1 LYS 207 HD2 -0.13 0.02 0.05 -0.04 1.69 1.60 2p8pA1 LYS 207 HD3 -0.06 -0.01 0.11 -0.04 1.68 1.68 2p8pA1 LYS 207 HE2 -0.11 -0.02 0.00 -0.04 2.99 2.83 2p8pA1 LYS 207 HE3 -0.19 -0.00 0.04 -0.04 2.99 2.80 2p8pA1 SER 208 H 0.03 0.23 0.19 -0.55 8.46 8.37 2p8pA1 SER 208 HA 0.08 0.35 0.97 -0.75 4.49 5.14 2p8pA1 SER 208 HB2 -0.02 -0.06 0.03 -0.04 3.95 3.85 2p8pA1 SER 208 HB3 -0.01 -0.06 -0.20 -0.04 3.93 3.61 2p8pA1 PHE 209 H -0.14 0.40 0.34 -0.55 8.34 8.39 2p8pA1 PHE 209 HA 0.07 0.07 0.46 -0.75 4.62 4.46 2p8pA1 PHE 209 HB2 0.09 0.04 0.09 -0.04 3.15 3.32 2p8pA1 PHE 209 HB3 0.08 0.13 0.00 -0.04 3.06 3.23 2p8pA1 PHE 209 HD2 0.14 0.03 -0.40 -0.04 7.28 7.00 2p8pA1 PHE 209 HE2 0.17 0.02 -0.15 -0.04 7.38 7.38 2p8pA1 PHE 209 HZ -0.04 -0.00 -0.04 -0.04 7.32 7.19 2p8pA1 ASN 210 H 0.23 0.25 0.17 -0.55 8.53 8.63 2p8pA1 ASN 210 HA 0.07 0.29 0.93 -0.75 4.76 5.29 2p8pA1 ASN 210 HB2 0.09 0.05 0.12 -0.04 2.88 3.10 2p8pA1 ASN 210 HB3 0.08 -0.14 -0.10 -0.04 2.79 2.59 2p8pA1 ASN 210 HD21 0.00 0.01 -0.10 -0.04 7.03 6.91 2p8pA1 ASN 210 HD22 0.03 -0.05 -0.12 -0.04 7.74 7.56 2p8pA1 ARG 211 H 0.16 0.71 0.33 -0.55 8.46 9.11 2p8pA1 ARG 211 HA 0.26 0.07 0.50 -0.75 4.34 4.41 2p8pA1 ARG 211 HB2 0.16 0.13 0.26 -0.04 1.90 2.41 2p8pA1 ARG 211 HB3 0.04 0.06 0.10 -0.04 1.80 1.97 2p8pA1 ARG 211 HG2 0.18 -0.05 0.12 -0.04 1.67 1.87 2p8pA1 ARG 211 HG3 -0.22 -0.01 0.03 -0.04 1.67 1.43 2p8pA1 ARG 211 HD2 0.03 -0.06 0.03 -0.04 3.22 3.17 2p8pA1 ARG 211 HD3 -0.25 -0.07 -0.06 -0.04 3.22 2.80 2p8pA1 GLY 212 H 0.09 -0.12 -0.41 -0.55 8.43 7.44 2p8pA1 GLY 212 HA2 0.04 0.21 0.59 -0.51 4.01 4.35 2p8pA1 GLY 212 HA3 0.04 -0.03 0.19 -0.51 4.01 3.70 2p8pA1 GLU 213 H 0.09 0.44 -0.25 -0.55 8.60 8.32 2p8pA1 GLU 213 HA 0.04 0.12 0.68 -0.75 4.29 4.37 2p8pA1 GLU 213 HB2 0.07 -0.05 0.16 -0.04 2.09 2.23 2p8pA1 GLU 213 HB3 0.05 0.05 0.03 -0.04 1.99 2.08 2p8pA1 GLU 213 HG2 0.03 0.07 0.07 -0.04 2.34 2.47 2p8pA1 GLU 213 HG3 0.04 -0.08 -0.10 -0.04 2.34 2.16 2p8pA1 CYS 214 H 0.03 0.16 -0.06 -0.55 8.50 8.09 2p8pA1 CYS 214 HA 0.04 0.25 0.59 -0.75 4.58 4.71 2p8pA1 CYS 214 HB2 0.03 -0.00 -0.03 -0.04 2.97 2.92 2p8pA1 CYS 214 HB3 0.03 0.01 0.03 -0.04 2.97 3.00