============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 21 1.000 65.229 51.684-202.284 -99.200 -91.000 TYR 27 0.840 59.844 68.981-194.561 -99.200 -91.000 HIS 29 0.900 67.909 67.094-196.564 -99.200 -91.000 HIS 32 0.900 66.379 63.542-197.798 -99.200 -91.000 PHE 45 1.000 62.828 52.090-213.282 -99.200 -91.000 PHE 51 1.000 56.586 53.098-194.317 -99.200 -91.000 PHE 57 1.000 60.164 58.155-186.479 -99.200 -91.000 TYR 63 0.840 54.828 57.224-186.743 -99.200 -91.000 HIS 64 0.900 51.606 59.660-184.073 -99.200 -91.000 TYR 66 0.840 60.814 62.518-190.135 -99.200 -91.000 PHE 86 1.000 56.683 51.019-202.074 -99.200 -91.000 TYR 94 0.840 56.510 47.895-191.251 -99.200 -91.000 PHE 98 1.000 56.418 43.152-190.952 -99.200 -91.000 TRP 112 1.040 79.548 54.746-180.978 -99.200 -91.000 TRP6 112 1.020 80.698 55.627-179.099 -99.200 -91.000 HIS 120 0.900 67.047 54.582-185.448 -99.200 -91.000 PHE 121 1.000 71.491 52.167-185.541 -99.200 -91.000 PHE 132 1.000 68.792 47.310-199.405 -99.200 -91.000 TYR 141 0.840 73.420 55.210-205.284 -99.200 -91.000 PHE 142 1.000 71.077 52.945-197.242 -99.200 -91.000 TYR 147 0.840 80.952 56.154-190.874 -99.200 -91.000 PHE 162 1.000 68.879 41.859-198.126 -99.200 -91.000 TYR 186 0.840 61.467 68.112-185.466 -99.200 -91.000 TYR 199 0.840 81.788 71.165-190.532 -99.200 -91.000 PHE 232 1.000 75.239 69.115-178.849 -99.200 -91.000 TYR 236 0.840 77.085 59.441-180.086 -99.200 -91.000 HIS 241 0.900 88.294 50.016-187.607 -99.200 -91.000 TRP 251 1.040 95.720 59.784-184.476 -99.200 -91.000 TRP6 251 1.020 93.606 60.844-184.487 -99.200 -91.000 PHE 263 1.000 71.467 72.990-179.896 -99.200 -91.000 TYR 275 0.840 95.866 59.567-189.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v8fB1 MET 1 HA -0.04 0.11 0.25 -0.75 4.52 4.09 1v8fB1 MET 1 HB2 -0.03 0.23 0.01 -0.04 2.15 2.31 1v8fB1 MET 1 HB3 -0.01 -0.15 -0.01 -0.04 2.03 1.81 1v8fB1 MET 1 HG2 0.01 -0.08 -0.58 -0.04 2.63 1.93 1v8fB1 MET 1 HG3 -0.02 0.02 -0.61 -0.04 2.56 1.91 1v8fB1 MET 1 HE3 0.00 -0.03 -0.09 -0.04 2.10 1.94 1v8fB1 ARG 2 H 0.01 0.54 0.21 -0.55 8.46 8.67 1v8fB1 ARG 2 HA 0.03 0.08 0.83 -0.75 4.34 4.51 1v8fB1 ARG 2 HB2 0.04 0.02 0.10 -0.04 1.90 2.02 1v8fB1 ARG 2 HB3 0.06 0.07 0.20 -0.04 1.80 2.10 1v8fB1 ARG 2 HG2 0.05 -0.04 -0.32 -0.04 1.67 1.33 1v8fB1 ARG 2 HG3 0.04 -0.04 0.03 -0.04 1.67 1.66 1v8fB1 ARG 2 HD2 0.04 0.01 -0.00 -0.04 3.22 3.23 1v8fB1 ARG 2 HD3 0.06 0.07 -0.03 -0.04 3.22 3.28 1v8fB1 THR 3 H 0.03 0.17 0.18 -0.55 8.28 8.12 1v8fB1 THR 3 HA 0.06 0.22 1.01 -0.75 4.39 4.92 1v8fB1 THR 3 HB 0.03 -0.03 0.13 -0.04 4.32 4.40 1v8fB1 THR 3 HG23 0.03 -0.03 -0.16 -0.04 1.22 1.02 1v8fB1 VAL 4 H 0.12 0.77 0.39 -0.55 8.24 8.96 1v8fB1 VAL 4 HA 0.08 0.12 0.91 -0.75 4.13 4.49 1v8fB1 VAL 4 HB 0.17 0.11 -0.02 -0.04 2.12 2.35 1v8fB1 VAL 4 HG13 0.13 -0.05 -0.07 -0.04 0.97 0.94 1v8fB1 VAL 4 HG23 0.06 0.04 -0.33 -0.04 0.95 0.68 1v8fB1 SER 5 H 0.08 0.06 0.17 -0.55 8.46 8.22 1v8fB1 SER 5 HA -0.06 0.16 0.56 -0.75 4.49 4.40 1v8fB1 SER 5 HB2 -0.03 -0.05 0.21 -0.04 3.95 4.03 1v8fB1 SER 5 HB3 -0.01 0.10 -0.06 -0.04 3.93 3.92 1v8fB1 THR 6 H 0.14 0.05 0.13 -0.55 8.28 8.06 1v8fB1 THR 6 HA 0.10 0.27 0.99 -0.75 4.39 5.00 1v8fB1 THR 6 HB 0.05 0.00 0.15 -0.04 4.32 4.48 1v8fB1 THR 6 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 1v8fB1 VAL 7 H 0.07 0.21 0.15 -0.55 8.24 8.12 1v8fB1 VAL 7 HA -0.09 0.17 0.42 -0.75 4.13 3.88 1v8fB1 VAL 7 HB 0.01 -0.05 0.12 -0.04 2.12 2.16 1v8fB1 VAL 7 HG13 -0.05 0.04 -0.10 -0.04 0.97 0.81 1v8fB1 VAL 7 HG23 0.05 0.03 0.00 -0.04 0.95 0.98 1v8fB1 ALA 8 H 0.01 0.03 -0.04 -0.55 8.40 7.86 1v8fB1 ALA 8 HA -0.02 0.16 0.36 -0.75 4.34 4.09 1v8fB1 ALA 8 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 1v8fB1 GLU 9 H 0.02 -0.02 -0.23 -0.55 8.60 7.82 1v8fB1 GLU 9 HA 0.00 0.11 0.38 -0.75 4.29 4.03 1v8fB1 GLU 9 HB2 0.05 -0.04 0.02 -0.04 2.09 2.08 1v8fB1 GLU 9 HB3 0.03 0.10 0.00 -0.04 1.99 2.09 1v8fB1 GLU 9 HG2 0.02 0.08 0.01 -0.04 2.34 2.41 1v8fB1 GLU 9 HG3 0.03 -0.13 0.04 -0.04 2.34 2.24 1v8fB1 LEU 10 H -0.04 0.21 -0.38 -0.55 8.37 7.61 1v8fB1 LEU 10 HA -0.08 0.03 0.30 -0.75 4.35 3.84 1v8fB1 LEU 10 HB2 -0.40 -0.06 0.00 -0.04 1.64 1.14 1v8fB1 LEU 10 HB3 -0.30 0.10 0.15 -0.04 1.64 1.55 1v8fB1 LEU 10 HG -0.33 0.18 -0.40 -0.04 1.64 1.05 1v8fB1 LEU 10 HD13 -0.31 -0.02 -0.14 -0.04 0.93 0.42 1v8fB1 LEU 10 HD23 -1.20 -0.03 -0.18 -0.04 0.89 -0.56 1v8fB1 ARG 11 H -0.11 0.47 -0.09 -0.55 8.46 8.18 1v8fB1 ARG 11 HA -0.12 0.18 0.39 -0.75 4.34 4.04 1v8fB1 ARG 11 HB2 -0.06 -0.00 0.12 -0.04 1.90 1.92 1v8fB1 ARG 11 HB3 -0.06 -0.02 -0.00 -0.04 1.80 1.68 1v8fB1 ARG 11 HG2 -0.09 0.17 0.06 -0.04 1.67 1.77 1v8fB1 ARG 11 HG3 -0.11 -0.02 0.06 -0.04 1.67 1.56 1v8fB1 ARG 11 HD2 -0.05 -0.11 -0.06 -0.04 3.22 2.96 1v8fB1 ARG 11 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1v8fB1 ALA 12 H -0.05 0.24 -0.31 -0.55 8.40 7.73 1v8fB1 ALA 12 HA -0.04 0.11 0.57 -0.75 4.34 4.22 1v8fB1 ALA 12 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.39 1v8fB1 ALA 13 H -0.04 0.36 -0.26 -0.55 8.40 7.92 1v8fB1 ALA 13 HA -0.00 0.04 0.59 -0.75 4.34 4.22 1v8fB1 ALA 13 HB3 0.04 -0.03 0.06 -0.04 1.41 1.44 1v8fB1 LEU 14 H -0.11 0.19 -0.49 -0.55 8.37 7.41 1v8fB1 LEU 14 HA -0.44 0.11 0.79 -0.75 4.35 4.06 1v8fB1 LEU 14 HB2 -0.16 0.03 0.08 -0.04 1.64 1.56 1v8fB1 LEU 14 HB3 -0.22 0.20 -0.05 -0.04 1.64 1.53 1v8fB1 LEU 14 HG -0.13 0.04 -0.09 -0.04 1.64 1.42 1v8fB1 LEU 14 HD13 -0.18 -0.01 -0.08 -0.04 0.93 0.61 1v8fB1 LEU 14 HD23 -0.13 -0.02 -0.09 -0.04 0.89 0.61 1v8fB1 PRO 15 HA -0.17 0.05 0.57 -0.51 4.44 4.38 1v8fB1 PRO 15 HB2 -0.15 -0.12 0.10 -0.04 2.28 2.07 1v8fB1 PRO 15 HB3 -0.23 0.01 0.07 -0.04 2.02 1.83 1v8fB1 PRO 15 HG2 -0.37 0.10 -0.10 -0.04 2.03 1.62 1v8fB1 PRO 15 HG3 -0.64 0.02 0.01 -0.04 2.03 1.37 1v8fB1 PRO 15 HD2 -1.06 0.07 0.17 -0.04 3.68 2.82 1v8fB1 PRO 15 HD3 -1.43 0.18 0.15 -0.04 3.65 2.51 1v8fB1 ARG 16 H -0.09 0.03 0.16 -0.55 8.46 8.01 1v8fB1 ARG 16 HA -0.09 0.30 0.69 -0.75 4.34 4.49 1v8fB1 ARG 16 HB2 -0.04 0.00 0.10 -0.04 1.90 1.92 1v8fB1 ARG 16 HB3 -0.06 0.03 0.07 -0.04 1.80 1.80 1v8fB1 ARG 16 HG2 -0.05 -0.09 0.14 -0.04 1.67 1.63 1v8fB1 ARG 16 HG3 -0.03 -0.02 -0.08 -0.04 1.67 1.50 1v8fB1 ARG 16 HD2 -0.04 0.04 0.04 -0.04 3.22 3.21 1v8fB1 ARG 16 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.13 1v8fB1 GLU 17 H -0.07 0.02 -0.04 -0.55 8.60 7.96 1v8fB1 GLU 17 HA -0.02 0.27 1.03 -0.75 4.29 4.82 1v8fB1 GLU 17 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.04 1v8fB1 GLU 17 HB3 -0.00 -0.02 0.07 -0.04 1.99 2.00 1v8fB1 GLU 17 HG2 -0.02 -0.05 -0.30 -0.04 2.34 1.92 1v8fB1 GLU 17 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1v8fB1 GLY 18 H 0.01 0.13 0.17 -0.55 8.43 8.20 1v8fB1 GLY 18 HA2 0.05 0.03 0.37 -0.51 4.01 3.95 1v8fB1 GLY 18 HA3 0.05 0.01 0.41 -0.51 4.01 3.97 1v8fB1 VAL 19 H 0.03 0.09 -0.14 -0.55 8.24 7.67 1v8fB1 VAL 19 HA 0.18 0.33 0.90 -0.75 4.13 4.79 1v8fB1 VAL 19 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 1v8fB1 VAL 19 HG13 0.12 -0.01 -0.33 -0.04 0.97 0.71 1v8fB1 VAL 19 HG23 -0.12 0.04 -0.22 -0.04 0.95 0.62 1v8fB1 GLY 20 H 0.20 0.89 0.48 -0.55 8.43 9.45 1v8fB1 GLY 20 HA2 0.24 0.12 0.97 -0.51 4.01 4.83 1v8fB1 GLY 20 HA3 0.22 0.04 0.34 -0.51 4.01 4.10 1v8fB1 PHE 21 H 0.34 0.62 0.37 -0.55 8.34 9.11 1v8fB1 PHE 21 HA 0.11 0.37 1.16 -0.75 4.62 5.50 1v8fB1 PHE 21 HB2 0.09 0.05 -0.19 -0.04 3.15 3.05 1v8fB1 PHE 21 HB3 0.08 0.04 0.09 -0.04 3.06 3.23 1v8fB1 PHE 21 HD2 0.20 0.11 -0.16 -0.04 7.28 7.40 1v8fB1 PHE 21 HE2 0.20 -0.06 -0.22 -0.04 7.38 7.26 1v8fB1 PHE 21 HZ 0.14 -0.06 -0.11 -0.04 7.32 7.25 1v8fB1 VAL 22 H -0.00 0.61 0.35 -0.55 8.24 8.65 1v8fB1 VAL 22 HA -0.40 0.26 1.09 -0.75 4.13 4.32 1v8fB1 VAL 22 HB -0.08 -0.06 0.17 -0.04 2.12 2.12 1v8fB1 VAL 22 HG13 -0.11 -0.00 -0.13 -0.04 0.97 0.69 1v8fB1 VAL 22 HG23 -0.05 0.00 -0.30 -0.04 0.95 0.56 1v8fB1 PRO 23 HA -0.16 0.01 0.78 -0.51 4.44 4.57 1v8fB1 PRO 23 HB2 -0.04 0.00 -0.02 -0.04 2.28 2.18 1v8fB1 PRO 23 HB3 -0.19 0.04 0.03 -0.04 2.02 1.85 1v8fB1 PRO 23 HG2 -0.60 -0.02 0.17 -0.04 2.03 1.54 1v8fB1 PRO 23 HG3 -0.43 0.04 0.01 -0.04 2.03 1.61 1v8fB1 PRO 23 HD2 -0.82 0.34 0.29 -0.04 3.68 3.45 1v8fB1 PRO 23 HD3 -1.45 0.12 -0.11 -0.04 3.65 2.17 1v8fB1 THR 24 H 0.03 0.50 0.34 -0.55 8.28 8.61 1v8fB1 THR 24 HA 0.05 0.16 0.85 -0.75 4.39 4.71 1v8fB1 THR 24 HB -0.09 -0.12 0.14 -0.04 4.32 4.21 1v8fB1 THR 24 HG23 -0.02 0.07 -0.27 -0.04 1.22 0.96 1v8fB1 MET 25 H 0.09 0.17 0.12 -0.55 8.47 8.30 1v8fB1 MET 25 HA 0.06 0.15 0.75 -0.75 4.52 4.72 1v8fB1 MET 25 HB2 0.11 0.01 0.08 -0.04 2.15 2.31 1v8fB1 MET 25 HB3 -0.06 -0.01 0.13 -0.04 2.03 2.05 1v8fB1 MET 25 HG2 0.04 0.22 -0.12 -0.04 2.63 2.73 1v8fB1 MET 25 HG3 0.05 -0.03 -0.05 -0.04 2.56 2.48 1v8fB1 MET 25 HE3 -0.31 0.01 -0.01 -0.04 2.10 1.75 1v8fB1 GLY 26 H -0.02 0.05 -0.22 -0.55 8.43 7.70 1v8fB1 GLY 26 HA2 -0.03 -0.01 0.25 -0.51 4.01 3.71 1v8fB1 GLY 26 HA3 0.07 0.13 0.40 -0.51 4.01 4.10 1v8fB1 TYR 27 H 0.04 0.04 0.07 -0.55 8.29 7.89 1v8fB1 TYR 27 HA -0.05 0.00 0.27 -0.75 4.56 4.03 1v8fB1 TYR 27 HB2 -0.06 0.15 -0.30 -0.04 3.06 2.81 1v8fB1 TYR 27 HB3 -0.07 0.12 0.13 -0.04 2.98 3.12 1v8fB1 TYR 27 HD2 -0.03 -0.11 -0.11 -0.04 7.15 6.86 1v8fB1 TYR 27 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.75 1v8fB1 LEU 28 H -0.17 -0.02 -0.11 -0.55 8.37 7.52 1v8fB1 LEU 28 HA -0.50 0.04 0.32 -0.75 4.35 3.45 1v8fB1 LEU 28 HB2 -0.15 0.04 -0.02 -0.04 1.64 1.47 1v8fB1 LEU 28 HB3 -0.18 0.02 -0.03 -0.04 1.64 1.40 1v8fB1 LEU 28 HG -0.19 -0.15 -0.05 -0.04 1.64 1.21 1v8fB1 LEU 28 HD13 -0.10 0.05 -0.08 -0.04 0.93 0.75 1v8fB1 LEU 28 HD23 -0.63 0.03 -0.13 -0.04 0.89 0.12 1v8fB1 HIS 29 H 0.08 0.03 0.18 -0.55 8.41 8.15 1v8fB1 HIS 29 HA 0.01 0.31 0.79 -0.75 4.63 4.98 1v8fB1 HIS 29 HB2 0.03 -0.07 0.14 -0.04 3.26 3.32 1v8fB1 HIS 29 HB3 0.07 0.21 -0.11 -0.04 3.20 3.33 1v8fB1 HIS 29 HD2 0.20 0.16 -0.14 -0.04 6.97 7.14 1v8fB1 HIS 29 HE1 -0.23 0.10 -0.06 -0.04 7.75 7.52 1v8fB1 ARG 30 H 0.16 0.23 0.11 -0.55 8.46 8.42 1v8fB1 ARG 30 HA 0.06 0.13 0.32 -0.75 4.34 4.10 1v8fB1 ARG 30 HB2 0.04 0.04 0.13 -0.04 1.90 2.06 1v8fB1 ARG 30 HB3 0.05 -0.03 0.01 -0.04 1.80 1.79 1v8fB1 ARG 30 HG2 0.02 0.01 -0.04 -0.04 1.67 1.62 1v8fB1 ARG 30 HG3 0.01 0.05 0.02 -0.04 1.67 1.72 1v8fB1 ARG 30 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 1v8fB1 ARG 30 HD3 -0.01 0.06 -0.02 -0.04 3.22 3.20 1v8fB1 GLY 31 H 0.69 0.01 -0.35 -0.55 8.43 8.24 1v8fB1 GLY 31 HA2 0.07 0.12 0.42 -0.51 4.01 4.11 1v8fB1 GLY 31 HA3 0.24 0.04 0.27 -0.51 4.01 4.05 1v8fB1 HIS 32 H -0.27 0.08 -0.08 -0.55 8.41 7.59 1v8fB1 HIS 32 HA -0.08 0.09 0.43 -0.75 4.63 4.32 1v8fB1 HIS 32 HB2 -0.19 0.05 0.11 -0.04 3.26 3.20 1v8fB1 HIS 32 HB3 -0.12 0.08 -0.01 -0.04 3.20 3.11 1v8fB1 HIS 32 HD2 -0.09 0.12 0.02 -0.04 6.97 6.97 1v8fB1 HIS 32 HE1 -0.27 0.05 0.02 -0.04 7.75 7.50 1v8fB1 LEU 33 H 0.05 0.38 -0.23 -0.55 8.37 8.02 1v8fB1 LEU 33 HA -0.01 0.04 0.31 -0.75 4.35 3.94 1v8fB1 LEU 33 HB2 0.02 0.13 0.03 -0.04 1.64 1.78 1v8fB1 LEU 33 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.63 1v8fB1 LEU 33 HG 0.02 0.00 -0.16 -0.04 1.64 1.46 1v8fB1 LEU 33 HD13 -0.00 -0.00 -0.12 -0.04 0.93 0.77 1v8fB1 LEU 33 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 1v8fB1 ALA 34 H 0.01 0.32 -0.46 -0.55 8.40 7.72 1v8fB1 ALA 34 HA -0.02 0.05 0.43 -0.75 4.34 4.05 1v8fB1 ALA 34 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 1v8fB1 LEU 35 H -0.02 0.33 -0.22 -0.55 8.37 7.92 1v8fB1 LEU 35 HA -0.04 0.06 0.43 -0.75 4.35 4.04 1v8fB1 LEU 35 HB2 -0.03 0.12 0.12 -0.04 1.64 1.81 1v8fB1 LEU 35 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.53 1v8fB1 LEU 35 HG -0.02 0.09 0.07 -0.04 1.64 1.74 1v8fB1 LEU 35 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1v8fB1 LEU 35 HD23 0.06 -0.02 -0.21 -0.04 0.89 0.68 1v8fB1 VAL 36 H -0.06 0.40 -0.08 -0.55 8.24 7.96 1v8fB1 VAL 36 HA -0.13 0.04 0.29 -0.75 4.13 3.59 1v8fB1 VAL 36 HB -0.05 0.05 0.06 -0.04 2.12 2.15 1v8fB1 VAL 36 HG13 -0.05 0.02 -0.21 -0.04 0.97 0.68 1v8fB1 VAL 36 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 1v8fB1 GLU 37 H -0.07 0.50 -0.26 -0.55 8.60 8.23 1v8fB1 GLU 37 HA -0.07 0.12 0.42 -0.75 4.29 4.01 1v8fB1 GLU 37 HB2 -0.04 0.05 0.11 -0.04 2.09 2.17 1v8fB1 GLU 37 HB3 -0.05 0.04 0.10 -0.04 1.99 2.04 1v8fB1 GLU 37 HG2 -0.03 -0.05 -0.02 -0.04 2.34 2.20 1v8fB1 GLU 37 HG3 -0.04 -0.01 -0.16 -0.04 2.34 2.10 1v8fB1 ARG 38 H -0.13 0.39 -0.25 -0.55 8.46 7.92 1v8fB1 ARG 38 HA -0.08 -0.00 0.35 -0.75 4.34 3.85 1v8fB1 ARG 38 HB2 -0.06 0.06 0.15 -0.04 1.90 2.00 1v8fB1 ARG 38 HB3 -0.30 0.16 0.16 -0.04 1.80 1.77 1v8fB1 ARG 38 HG2 0.17 -0.05 -0.07 -0.04 1.67 1.68 1v8fB1 ARG 38 HG3 0.04 0.01 -0.19 -0.04 1.67 1.49 1v8fB1 ARG 38 HD2 0.02 0.00 0.03 -0.04 3.22 3.23 1v8fB1 ARG 38 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 1v8fB1 ALA 39 H -0.48 0.50 -0.25 -0.55 8.40 7.62 1v8fB1 ALA 39 HA -0.57 -0.00 0.31 -0.75 4.34 3.32 1v8fB1 ALA 39 HB3 -0.39 0.00 -0.06 -0.04 1.41 0.92 1v8fB1 ARG 40 H -0.14 0.58 -0.17 -0.55 8.46 8.17 1v8fB1 ARG 40 HA -0.05 0.06 0.37 -0.75 4.34 3.96 1v8fB1 ARG 40 HB2 -0.07 0.00 0.06 -0.04 1.90 1.85 1v8fB1 ARG 40 HB3 -0.07 0.02 0.19 -0.04 1.80 1.90 1v8fB1 ARG 40 HG2 -0.04 0.01 0.01 -0.04 1.67 1.61 1v8fB1 ARG 40 HG3 -0.04 -0.04 -0.20 -0.04 1.67 1.35 1v8fB1 ARG 40 HD2 -0.06 0.01 -0.05 -0.04 3.22 3.08 1v8fB1 ARG 40 HD3 -0.05 -0.03 0.05 -0.04 3.22 3.15 1v8fB1 ARG 41 H -0.07 0.52 -0.20 -0.55 8.46 8.16 1v8fB1 ARG 41 HA -0.01 0.05 0.46 -0.75 4.34 4.08 1v8fB1 ARG 41 HB2 -0.02 0.08 0.07 -0.04 1.90 1.99 1v8fB1 ARG 41 HB3 -0.01 -0.10 0.04 -0.04 1.80 1.70 1v8fB1 ARG 41 HG2 -0.02 -0.06 0.00 -0.04 1.67 1.55 1v8fB1 ARG 41 HG3 -0.04 0.20 0.06 -0.04 1.67 1.85 1v8fB1 ARG 41 HD2 -0.02 -0.01 -0.12 -0.04 3.22 3.02 1v8fB1 ARG 41 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1v8fB1 GLU 42 H -0.01 0.31 -0.33 -0.55 8.60 8.01 1v8fB1 GLU 42 HA 0.04 0.13 0.87 -0.75 4.29 4.57 1v8fB1 GLU 42 HB2 0.14 0.07 0.04 -0.04 2.09 2.30 1v8fB1 GLU 42 HB3 0.12 -0.10 0.07 -0.04 1.99 2.05 1v8fB1 GLU 42 HG2 0.06 -0.05 -0.06 -0.04 2.34 2.25 1v8fB1 GLU 42 HG3 0.04 0.03 -0.12 -0.04 2.34 2.24 1v8fB1 ASN 43 H 0.03 0.46 -0.12 -0.55 8.53 8.36 1v8fB1 ASN 43 HA 0.07 0.11 0.88 -0.75 4.76 5.06 1v8fB1 ASN 43 HB2 0.10 0.05 0.00 -0.04 2.88 2.99 1v8fB1 ASN 43 HB3 0.11 0.11 -0.10 -0.04 2.79 2.87 1v8fB1 ASN 43 HD21 0.39 -0.09 -0.13 -0.04 7.03 7.15 1v8fB1 ASN 43 HD22 0.11 0.35 0.06 -0.04 7.74 8.23 1v8fB1 PRO 44 HA 0.04 0.08 0.51 -0.51 4.44 4.56 1v8fB1 PRO 44 HB2 0.09 -0.01 0.05 -0.04 2.28 2.37 1v8fB1 PRO 44 HB3 0.05 -0.05 0.12 -0.04 2.02 2.11 1v8fB1 PRO 44 HG2 0.10 0.23 0.23 -0.04 2.03 2.55 1v8fB1 PRO 44 HG3 0.06 -0.09 0.10 -0.04 2.03 2.06 1v8fB1 PRO 44 HD2 0.07 0.08 0.33 -0.04 3.68 4.12 1v8fB1 PRO 44 HD3 0.05 0.07 0.16 -0.04 3.65 3.90 1v8fB1 PHE 45 H 0.18 0.49 -0.00 -0.55 8.34 8.46 1v8fB1 PHE 45 HA 0.02 0.12 0.94 -0.75 4.62 4.94 1v8fB1 PHE 45 HB2 0.01 -0.03 -0.11 -0.04 3.15 2.98 1v8fB1 PHE 45 HB3 0.02 0.02 0.02 -0.04 3.06 3.08 1v8fB1 PHE 45 HD2 0.01 -0.05 -0.20 -0.04 7.28 7.00 1v8fB1 PHE 45 HE2 0.00 -0.05 -0.07 -0.04 7.38 7.23 1v8fB1 PHE 45 HZ 0.00 0.07 -0.04 -0.04 7.32 7.30 1v8fB1 VAL 46 H -0.39 0.15 0.22 -0.55 8.24 7.67 1v8fB1 VAL 46 HA 0.12 0.34 1.21 -0.75 4.13 5.06 1v8fB1 VAL 46 HB -0.10 -0.07 0.14 -0.04 2.12 2.05 1v8fB1 VAL 46 HG13 -0.00 -0.02 -0.23 -0.04 0.97 0.67 1v8fB1 VAL 46 HG23 -0.02 0.03 -0.31 -0.04 0.95 0.61 1v8fB1 VAL 47 H 0.22 0.80 0.43 -0.55 8.24 9.14 1v8fB1 VAL 47 HA 0.16 0.27 1.08 -0.75 4.13 4.89 1v8fB1 VAL 47 HB 0.26 -0.02 0.03 -0.04 2.12 2.36 1v8fB1 VAL 47 HG13 0.16 -0.02 -0.23 -0.04 0.97 0.84 1v8fB1 VAL 47 HG23 0.34 0.02 -0.21 -0.04 0.95 1.06 1v8fB1 VAL 48 H 0.17 0.69 0.39 -0.55 8.24 8.95 1v8fB1 VAL 48 HA 0.16 0.20 1.04 -0.75 4.13 4.77 1v8fB1 VAL 48 HB 0.06 -0.04 0.07 -0.04 2.12 2.17 1v8fB1 VAL 48 HG13 0.01 0.02 -0.09 -0.04 0.97 0.86 1v8fB1 VAL 48 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.73 1v8fB1 SER 49 H 0.20 0.45 0.34 -0.55 8.46 8.90 1v8fB1 SER 49 HA 0.26 0.23 1.15 -0.75 4.49 5.38 1v8fB1 SER 49 HB2 0.32 0.08 0.07 -0.04 3.95 4.38 1v8fB1 SER 49 HB3 0.60 0.02 -0.02 -0.04 3.93 4.49 1v8fB1 VAL 50 H 0.06 0.84 0.32 -0.55 8.24 8.91 1v8fB1 VAL 50 HA 0.06 0.04 0.72 -0.75 4.13 4.19 1v8fB1 VAL 50 HB 0.02 0.05 0.09 -0.04 2.12 2.25 1v8fB1 VAL 50 HG13 0.03 -0.05 -0.19 -0.04 0.97 0.73 1v8fB1 VAL 50 HG23 0.00 -0.03 -0.24 -0.04 0.95 0.64 1v8fB1 PHE 51 H 0.13 0.43 0.14 -0.55 8.34 8.49 1v8fB1 PHE 51 HA -0.03 0.07 0.53 -0.75 4.62 4.43 1v8fB1 PHE 51 HB2 -0.13 0.16 -0.18 -0.04 3.15 2.97 1v8fB1 PHE 51 HB3 -0.01 -0.03 -0.07 -0.04 3.06 2.92 1v8fB1 PHE 51 HD2 -0.04 0.10 -0.10 -0.04 7.28 7.19 1v8fB1 PHE 51 HE2 -0.03 -0.12 -0.27 -0.04 7.38 6.92 1v8fB1 PHE 51 HZ -0.05 -0.04 -0.02 -0.04 7.32 7.18 1v8fB1 VAL 52 H -0.25 0.16 0.04 -0.55 8.24 7.65 1v8fB1 VAL 52 HA -0.15 0.05 0.58 -0.75 4.13 3.86 1v8fB1 VAL 52 HB -0.23 -0.04 0.16 -0.04 2.12 1.97 1v8fB1 VAL 52 HG13 -0.29 0.02 -0.10 -0.04 0.97 0.56 1v8fB1 VAL 52 HG23 -0.00 0.04 0.01 -0.04 0.95 0.96 1v8fB1 ASN 53 H -0.08 0.19 0.15 -0.55 8.53 8.24 1v8fB1 ASN 53 HA -0.39 0.16 0.56 -0.75 4.76 4.34 1v8fB1 ASN 53 HB2 0.20 0.11 0.02 -0.04 2.88 3.17 1v8fB1 ASN 53 HB3 0.08 -0.02 0.14 -0.04 2.79 2.95 1v8fB1 ASN 53 HD21 0.10 0.23 -0.11 -0.04 7.03 7.21 1v8fB1 ASN 53 HD22 0.07 -0.01 -0.12 -0.04 7.74 7.64 1v8fB1 PRO 54 HA -0.46 0.05 0.37 -0.51 4.44 3.90 1v8fB1 PRO 54 HB2 -0.38 0.07 -0.01 -0.04 2.28 1.92 1v8fB1 PRO 54 HB3 -0.81 0.01 0.09 -0.04 2.02 1.28 1v8fB1 PRO 54 HG2 -0.01 0.01 0.08 -0.04 2.03 2.06 1v8fB1 PRO 54 HG3 0.05 0.03 0.09 -0.04 2.03 2.15 1v8fB1 PRO 54 HD2 0.13 0.06 0.26 -0.04 3.68 4.09 1v8fB1 PRO 54 HD3 -0.13 0.30 0.27 -0.04 3.65 4.04 1v8fB1 LEU 55 H -0.00 0.09 -0.27 -0.55 8.37 7.64 1v8fB1 LEU 55 HA -0.10 0.13 0.36 -0.75 4.35 3.99 1v8fB1 LEU 55 HB2 0.00 0.01 0.04 -0.04 1.64 1.65 1v8fB1 LEU 55 HB3 -0.06 -0.01 0.04 -0.04 1.64 1.57 1v8fB1 LEU 55 HG -0.54 -0.05 0.01 -0.04 1.64 1.03 1v8fB1 LEU 55 HD13 -0.28 0.02 -0.02 -0.04 0.93 0.61 1v8fB1 LEU 55 HD23 -0.22 0.01 -0.04 -0.04 0.89 0.60 1v8fB1 GLN 56 H 0.05 0.30 -0.36 -0.55 8.47 7.91 1v8fB1 GLN 56 HA -0.09 0.20 0.78 -0.75 4.36 4.50 1v8fB1 GLN 56 HB2 -0.31 -0.03 0.15 -0.04 2.15 1.92 1v8fB1 GLN 56 HB3 -0.15 -0.09 -0.15 -0.04 2.02 1.59 1v8fB1 GLN 56 HG2 -0.02 0.28 0.01 -0.04 2.40 2.63 1v8fB1 GLN 56 HG3 -0.38 -0.03 -0.16 -0.04 2.39 1.78 1v8fB1 GLN 56 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1v8fB1 GLN 56 HE22 -0.09 -0.01 -0.03 -0.04 7.69 7.52 1v8fB1 PHE 57 H 0.14 0.48 -0.45 -0.55 8.34 7.96 1v8fB1 PHE 57 HA 0.01 0.04 0.81 -0.75 4.62 4.73 1v8fB1 PHE 57 HB2 -0.18 0.14 0.14 -0.04 3.15 3.21 1v8fB1 PHE 57 HB3 -0.02 -0.08 -0.05 -0.04 3.06 2.87 1v8fB1 PHE 57 HD2 -0.00 0.04 -0.17 -0.04 7.28 7.11 1v8fB1 PHE 57 HE2 -0.04 -0.03 -0.18 -0.04 7.38 7.08 1v8fB1 PHE 57 HZ -0.75 -0.00 -0.06 -0.04 7.32 6.47 1v8fB1 GLY 58 H 0.04 0.07 -0.00 -0.55 8.43 7.99 1v8fB1 GLY 58 HA2 0.02 0.22 0.66 -0.51 4.01 4.40 1v8fB1 GLY 58 HA3 0.02 0.13 0.27 -0.51 4.01 3.91 1v8fB1 PRO 59 HA 0.03 -0.01 0.54 -0.51 4.44 4.49 1v8fB1 PRO 59 HB2 0.02 0.04 0.03 -0.04 2.28 2.32 1v8fB1 PRO 59 HB3 0.01 0.01 0.12 -0.04 2.02 2.13 1v8fB1 PRO 59 HG2 0.01 0.06 0.14 -0.04 2.03 2.20 1v8fB1 PRO 59 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1v8fB1 PRO 59 HD2 0.01 0.16 0.20 -0.04 3.68 4.01 1v8fB1 PRO 59 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 1v8fB1 GLY 60 H 0.04 0.11 0.21 -0.55 8.43 8.25 1v8fB1 GLY 60 HA2 0.04 -0.01 0.36 -0.51 4.01 3.89 1v8fB1 GLY 60 HA3 0.03 0.13 0.54 -0.51 4.01 4.20 1v8fB1 GLU 61 H 0.08 0.29 -0.23 -0.55 8.60 8.20 1v8fB1 GLU 61 HA 0.09 0.25 0.78 -0.75 4.29 4.66 1v8fB1 GLU 61 HB2 0.18 0.12 0.01 -0.04 2.09 2.36 1v8fB1 GLU 61 HB3 0.23 -0.17 0.13 -0.04 1.99 2.13 1v8fB1 GLU 61 HG2 0.04 0.04 -0.07 -0.04 2.34 2.31 1v8fB1 GLU 61 HG3 0.04 0.13 -0.31 -0.04 2.34 2.16 1v8fB1 ASP 62 H 0.29 0.16 0.07 -0.55 8.40 8.37 1v8fB1 ASP 62 HA 0.12 0.21 0.80 -0.75 4.63 5.00 1v8fB1 ASP 62 HB2 0.24 -0.02 0.10 -0.04 2.71 2.98 1v8fB1 ASP 62 HB3 0.14 0.09 0.03 -0.04 2.70 2.93 1v8fB1 TYR 63 H 0.10 0.27 -0.23 -0.55 8.29 7.89 1v8fB1 TYR 63 HA -1.40 0.11 0.36 -0.75 4.56 2.88 1v8fB1 TYR 63 HB2 -0.52 0.06 0.03 -0.04 3.06 2.60 1v8fB1 TYR 63 HB3 -0.48 -0.05 0.11 -0.04 2.98 2.52 1v8fB1 TYR 63 HD2 -1.36 -0.02 -0.09 -0.04 7.15 5.64 1v8fB1 TYR 63 HE2 -0.32 0.04 -0.13 -0.04 6.85 6.40 1v8fB1 HIS 64 H -0.17 0.12 0.01 -0.55 8.41 7.83 1v8fB1 HIS 64 HA -0.42 0.12 0.44 -0.75 4.63 4.01 1v8fB1 HIS 64 HB2 -0.05 -0.00 0.04 -0.04 3.26 3.21 1v8fB1 HIS 64 HB3 -0.09 0.04 0.05 -0.04 3.20 3.15 1v8fB1 HIS 64 HD2 0.06 0.02 0.03 -0.04 6.97 7.03 1v8fB1 HIS 64 HE1 0.15 -0.00 -0.01 -0.04 7.75 7.85 1v8fB1 ARG 65 H 0.00 -0.04 -0.55 -0.55 8.46 7.32 1v8fB1 ARG 65 HA -0.01 0.12 0.52 -0.75 4.34 4.22 1v8fB1 ARG 65 HB2 -0.02 -0.04 -0.00 -0.04 1.90 1.79 1v8fB1 ARG 65 HB3 0.03 -0.04 -0.03 -0.04 1.80 1.73 1v8fB1 ARG 65 HG2 -0.05 0.02 -0.08 -0.04 1.67 1.52 1v8fB1 ARG 65 HG3 -0.12 -0.01 0.04 -0.04 1.67 1.55 1v8fB1 ARG 65 HD2 -0.21 -0.01 -0.01 -0.04 3.22 2.94 1v8fB1 ARG 65 HD3 -0.31 -0.03 -0.02 -0.04 3.22 2.81 1v8fB1 TYR 66 H 0.04 0.25 -0.37 -0.55 8.29 7.67 1v8fB1 TYR 66 HA 0.12 -0.02 0.35 -0.75 4.56 4.25 1v8fB1 TYR 66 HB2 -0.11 0.12 0.20 -0.04 3.06 3.23 1v8fB1 TYR 66 HB3 -0.18 -0.03 0.02 -0.04 2.98 2.76 1v8fB1 TYR 66 HD2 0.14 0.02 -0.06 -0.04 7.15 7.20 1v8fB1 TYR 66 HE2 0.08 0.03 -0.04 -0.04 6.85 6.89 1v8fB1 PRO 67 HA -0.32 0.03 0.45 -0.51 4.44 4.08 1v8fB1 PRO 67 HB2 -1.00 -0.04 0.09 -0.04 2.28 1.28 1v8fB1 PRO 67 HB3 -1.58 -0.01 0.08 -0.04 2.02 0.47 1v8fB1 PRO 67 HG2 -0.80 0.13 0.06 -0.04 2.03 1.38 1v8fB1 PRO 67 HG3 -0.48 0.08 0.10 -0.04 2.03 1.69 1v8fB1 PRO 67 HD2 -1.74 0.01 0.13 -0.04 3.68 2.04 1v8fB1 PRO 67 HD3 -0.44 0.14 0.20 -0.04 3.65 3.50 1v8fB1 ARG 68 H -0.05 0.24 0.21 -0.55 8.46 8.30 1v8fB1 ARG 68 HA 0.11 0.07 0.85 -0.75 4.34 4.62 1v8fB1 ARG 68 HB2 0.00 0.03 0.12 -0.04 1.90 2.01 1v8fB1 ARG 68 HB3 0.03 -0.13 0.01 -0.04 1.80 1.67 1v8fB1 ARG 68 HG2 0.06 0.00 -0.14 -0.04 1.67 1.55 1v8fB1 ARG 68 HG3 0.00 0.39 -0.39 -0.04 1.67 1.64 1v8fB1 ARG 68 HD2 -0.06 0.03 -0.01 -0.04 3.22 3.14 1v8fB1 ARG 68 HD3 -0.03 -0.12 -0.01 -0.04 3.22 3.02 1v8fB1 ASP 69 H 0.12 0.10 -0.03 -0.55 8.40 8.05 1v8fB1 ASP 69 HA 0.05 0.15 0.57 -0.75 4.63 4.65 1v8fB1 ASP 69 HB2 0.18 0.19 -0.18 -0.04 2.71 2.86 1v8fB1 ASP 69 HB3 -0.02 -0.06 0.15 -0.04 2.70 2.73 1v8fB1 LEU 70 H 0.02 0.28 0.09 -0.55 8.37 8.22 1v8fB1 LEU 70 HA 0.01 0.04 0.44 -0.75 4.35 4.08 1v8fB1 LEU 70 HB2 0.01 0.07 0.13 -0.04 1.64 1.81 1v8fB1 LEU 70 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 1v8fB1 LEU 70 HG 0.00 0.00 -0.20 -0.04 1.64 1.40 1v8fB1 LEU 70 HD13 0.01 0.00 0.02 -0.04 0.93 0.91 1v8fB1 LEU 70 HD23 0.01 0.04 -0.02 -0.04 0.89 0.88 1v8fB1 GLU 71 H -0.00 0.16 -0.02 -0.55 8.60 8.19 1v8fB1 GLU 71 HA -0.01 0.11 0.38 -0.75 4.29 4.02 1v8fB1 GLU 71 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 1v8fB1 GLU 71 HB3 -0.01 0.08 0.01 -0.04 1.99 2.03 1v8fB1 GLU 71 HG2 0.00 -0.06 0.07 -0.04 2.34 2.31 1v8fB1 GLU 71 HG3 -0.00 0.07 0.03 -0.04 2.34 2.40 1v8fB1 ARG 72 H -0.03 0.10 -0.40 -0.55 8.46 7.57 1v8fB1 ARG 72 HA -0.05 0.11 0.42 -0.75 4.34 4.07 1v8fB1 ARG 72 HB2 -0.06 -0.03 0.08 -0.04 1.90 1.84 1v8fB1 ARG 72 HB3 -0.11 0.09 0.08 -0.04 1.80 1.81 1v8fB1 ARG 72 HG2 -0.11 -0.01 -0.02 -0.04 1.67 1.49 1v8fB1 ARG 72 HG3 -0.08 0.02 0.03 -0.04 1.67 1.60 1v8fB1 ARG 72 HD2 -0.16 0.02 -0.02 -0.04 3.22 3.02 1v8fB1 ARG 72 HD3 -0.18 -0.00 -0.01 -0.04 3.22 2.99 1v8fB1 ASP 73 H -0.05 0.34 -0.09 -0.55 8.40 8.05 1v8fB1 ASP 73 HA -0.08 0.04 0.50 -0.75 4.63 4.33 1v8fB1 ASP 73 HB2 -0.03 0.16 0.20 -0.04 2.71 2.99 1v8fB1 ASP 73 HB3 -0.05 0.01 0.01 -0.04 2.70 2.63 1v8fB1 ARG 74 H -0.02 0.70 0.04 -0.55 8.46 8.63 1v8fB1 ARG 74 HA -0.01 0.04 0.33 -0.75 4.34 3.94 1v8fB1 ARG 74 HB2 -0.01 0.01 0.04 -0.04 1.90 1.90 1v8fB1 ARG 74 HB3 -0.01 0.06 0.00 -0.04 1.80 1.81 1v8fB1 ARG 74 HG2 -0.00 0.07 -0.05 -0.04 1.67 1.65 1v8fB1 ARG 74 HG3 0.00 -0.01 -0.01 -0.04 1.67 1.62 1v8fB1 ARG 74 HD2 0.01 0.02 -0.05 -0.04 3.22 3.17 1v8fB1 ARG 74 HD3 0.01 -0.07 -0.07 -0.04 3.22 3.05 1v8fB1 ALA 75 H -0.03 0.39 -0.34 -0.55 8.40 7.88 1v8fB1 ALA 75 HA -0.02 0.10 0.49 -0.75 4.34 4.16 1v8fB1 ALA 75 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1v8fB1 LEU 76 H -0.04 0.36 -0.18 -0.55 8.37 7.97 1v8fB1 LEU 76 HA -0.03 0.05 0.40 -0.75 4.35 4.01 1v8fB1 LEU 76 HB2 -0.05 0.04 0.15 -0.04 1.64 1.74 1v8fB1 LEU 76 HB3 -0.04 -0.07 -0.05 -0.04 1.64 1.44 1v8fB1 LEU 76 HG -0.06 0.36 0.16 -0.04 1.64 2.07 1v8fB1 LEU 76 HD13 -0.09 -0.08 -0.11 -0.04 0.93 0.61 1v8fB1 LEU 76 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1v8fB1 LEU 77 H -0.03 0.57 -0.15 -0.55 8.37 8.21 1v8fB1 LEU 77 HA -0.03 0.02 0.41 -0.75 4.35 4.00 1v8fB1 LEU 77 HB2 -0.02 0.08 0.01 -0.04 1.64 1.68 1v8fB1 LEU 77 HB3 -0.02 0.01 -0.10 -0.04 1.64 1.50 1v8fB1 LEU 77 HG -0.04 0.12 -0.00 -0.04 1.64 1.68 1v8fB1 LEU 77 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.69 1v8fB1 LEU 77 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 1v8fB1 GLN 78 H -0.02 0.43 -0.22 -0.55 8.47 8.11 1v8fB1 GLN 78 HA -0.02 0.14 0.35 -0.75 4.36 4.08 1v8fB1 GLN 78 HB2 -0.02 0.28 0.24 -0.04 2.15 2.61 1v8fB1 GLN 78 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 1v8fB1 GLN 78 HG2 -0.01 0.09 0.06 -0.04 2.40 2.50 1v8fB1 GLN 78 HG3 -0.01 -0.10 0.02 -0.04 2.39 2.26 1v8fB1 GLN 78 HE21 -0.02 -0.03 -0.09 -0.04 6.97 6.79 1v8fB1 GLN 78 HE22 -0.02 -0.03 -0.24 -0.04 7.69 7.36 1v8fB1 GLU 79 H -0.02 0.31 -0.45 -0.55 8.60 7.90 1v8fB1 GLU 79 HA -0.02 0.07 0.48 -0.75 4.29 4.07 1v8fB1 GLU 79 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.08 1v8fB1 GLU 79 HB3 -0.02 0.10 0.09 -0.04 1.99 2.11 1v8fB1 GLU 79 HG2 -0.02 -0.09 -0.03 -0.04 2.34 2.17 1v8fB1 GLU 79 HG3 -0.02 0.02 -0.17 -0.04 2.34 2.12 1v8fB1 ALA 80 H -0.03 0.24 -0.29 -0.55 8.40 7.77 1v8fB1 ALA 80 HA -0.03 0.03 0.49 -0.75 4.34 4.08 1v8fB1 ALA 80 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.38 1v8fB1 GLY 81 H -0.04 0.30 -0.47 -0.55 8.43 7.67 1v8fB1 GLY 81 HA2 -0.05 0.06 0.22 -0.51 4.01 3.74 1v8fB1 GLY 81 HA3 -0.05 0.11 0.65 -0.51 4.01 4.21 1v8fB1 VAL 82 H -0.05 0.25 -0.06 -0.55 8.24 7.83 1v8fB1 VAL 82 HA -0.09 0.06 0.43 -0.75 4.13 3.77 1v8fB1 VAL 82 HB -0.03 -0.03 -0.17 -0.04 2.12 1.84 1v8fB1 VAL 82 HG13 -0.02 -0.04 -0.25 -0.04 0.97 0.62 1v8fB1 VAL 82 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.74 1v8fB1 ASP 83 H -0.24 0.27 0.33 -0.55 8.40 8.21 1v8fB1 ASP 83 HA -0.20 0.17 0.76 -0.75 4.63 4.61 1v8fB1 ASP 83 HB2 -1.35 0.06 0.21 -0.04 2.71 1.59 1v8fB1 ASP 83 HB3 -0.76 -0.02 0.16 -0.04 2.70 2.04 1v8fB1 LEU 84 H -0.08 0.37 0.25 -0.55 8.37 8.36 1v8fB1 LEU 84 HA 0.05 0.28 0.94 -0.75 4.35 4.86 1v8fB1 LEU 84 HB2 0.27 0.09 -0.22 -0.04 1.64 1.75 1v8fB1 LEU 84 HB3 0.25 -0.06 0.06 -0.04 1.64 1.85 1v8fB1 LEU 84 HG 0.14 -0.11 -0.29 -0.04 1.64 1.33 1v8fB1 LEU 84 HD13 0.11 0.07 0.00 -0.04 0.93 1.08 1v8fB1 LEU 84 HD23 0.13 0.03 -0.17 -0.04 0.89 0.83 1v8fB1 LEU 85 H 0.08 0.62 0.27 -0.55 8.37 8.79 1v8fB1 LEU 85 HA 0.12 0.29 1.03 -0.75 4.35 5.03 1v8fB1 LEU 85 HB2 0.04 0.00 -0.09 -0.04 1.64 1.55 1v8fB1 LEU 85 HB3 0.05 0.00 0.07 -0.04 1.64 1.73 1v8fB1 LEU 85 HG 0.06 -0.05 -0.36 -0.04 1.64 1.25 1v8fB1 LEU 85 HD13 0.05 0.03 -0.16 -0.04 0.93 0.81 1v8fB1 LEU 85 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.73 1v8fB1 PHE 86 H 0.25 0.71 0.35 -0.55 8.34 9.10 1v8fB1 PHE 86 HA 0.03 0.23 0.94 -0.75 4.62 5.06 1v8fB1 PHE 86 HB2 0.03 0.06 -0.09 -0.04 3.15 3.11 1v8fB1 PHE 86 HB3 0.08 -0.07 0.14 -0.04 3.06 3.17 1v8fB1 PHE 86 HD2 -0.00 0.01 -0.15 -0.04 7.28 7.10 1v8fB1 PHE 86 HE2 -0.10 -0.06 -0.40 -0.04 7.38 6.78 1v8fB1 PHE 86 HZ -0.14 -0.04 -0.27 -0.04 7.32 6.84 1v8fB1 ALA 87 H -0.05 0.72 0.21 -0.55 8.40 8.73 1v8fB1 ALA 87 HA -0.15 0.39 1.03 -0.75 4.34 4.85 1v8fB1 ALA 87 HB3 -0.02 -0.05 0.07 -0.04 1.41 1.37 1v8fB1 PRO 88 HA -0.24 0.18 0.74 -0.51 4.44 4.62 1v8fB1 PRO 88 HB2 -0.44 -0.00 -0.00 -0.04 2.28 1.80 1v8fB1 PRO 88 HB3 -0.78 -0.00 -0.12 -0.04 2.02 1.08 1v8fB1 PRO 88 HG2 -0.86 -0.01 -0.08 -0.04 2.03 1.04 1v8fB1 PRO 88 HG3 -1.08 0.05 -0.11 -0.04 2.03 0.85 1v8fB1 PRO 88 HD2 -0.51 0.27 0.04 -0.04 3.68 3.45 1v8fB1 PRO 88 HD3 -2.06 0.04 -0.39 -0.04 3.65 1.21 1v8fB1 GLY 89 H -0.08 0.12 0.25 -0.55 8.43 8.17 1v8fB1 GLY 89 HA2 0.10 0.22 0.75 -0.51 4.01 4.56 1v8fB1 GLY 89 HA3 0.03 -0.00 0.39 -0.51 4.01 3.91 1v8fB1 VAL 90 H 0.17 0.19 0.17 -0.55 8.24 8.23 1v8fB1 VAL 90 HA 0.45 0.14 0.38 -0.75 4.13 4.34 1v8fB1 VAL 90 HB 0.15 -0.04 0.12 -0.04 2.12 2.31 1v8fB1 VAL 90 HG13 0.24 0.03 -0.04 -0.04 0.97 1.16 1v8fB1 VAL 90 HG23 0.18 0.03 0.11 -0.04 0.95 1.23 1v8fB1 GLU 91 H 0.07 0.05 -0.18 -0.55 8.60 7.99 1v8fB1 GLU 91 HA 0.06 0.29 0.28 -0.75 4.29 4.17 1v8fB1 GLU 91 HB2 0.04 -0.04 0.00 -0.04 2.09 2.05 1v8fB1 GLU 91 HB3 0.04 0.02 0.02 -0.04 1.99 2.04 1v8fB1 GLU 91 HG2 0.07 0.11 -0.04 -0.04 2.34 2.44 1v8fB1 GLU 91 HG3 0.06 -0.07 0.02 -0.04 2.34 2.31 1v8fB1 GLU 92 H -0.04 0.16 -0.44 -0.55 8.60 7.74 1v8fB1 GLU 92 HA -0.01 0.08 0.56 -0.75 4.29 4.16 1v8fB1 GLU 92 HB2 -0.03 -0.09 0.16 -0.04 2.09 2.08 1v8fB1 GLU 92 HB3 -0.13 0.10 0.16 -0.04 1.99 2.08 1v8fB1 GLU 92 HG2 0.03 0.24 0.18 -0.04 2.34 2.75 1v8fB1 GLU 92 HG3 0.02 0.06 -0.09 -0.04 2.34 2.29 1v8fB1 MET 93 H -0.28 0.28 -0.13 -0.55 8.47 7.79 1v8fB1 MET 93 HA -0.33 0.07 0.47 -0.75 4.52 3.98 1v8fB1 MET 93 HB2 -0.84 0.03 0.07 -0.04 2.15 1.37 1v8fB1 MET 93 HB3 -1.24 -0.01 -0.06 -0.04 2.03 0.68 1v8fB1 MET 93 HG2 -0.87 -0.04 -0.10 -0.04 2.63 1.57 1v8fB1 MET 93 HG3 -2.17 -0.01 -0.11 -0.04 2.56 0.22 1v8fB1 MET 93 HE3 -0.29 -0.01 -0.05 -0.04 2.10 1.72 1v8fB1 TYR 94 H -0.17 0.52 -0.12 -0.55 8.29 7.97 1v8fB1 TYR 94 HA -0.37 0.19 0.86 -0.75 4.56 4.49 1v8fB1 TYR 94 HB2 -0.12 -0.01 0.17 -0.04 3.06 3.05 1v8fB1 TYR 94 HB3 -0.33 -0.00 0.10 -0.04 2.98 2.70 1v8fB1 TYR 94 HD2 -1.13 0.03 -0.00 -0.04 7.15 6.01 1v8fB1 TYR 94 HE2 -0.08 -0.04 -0.05 -0.04 6.85 6.64 1v8fB1 PRO 95 HA 0.08 0.03 0.49 -0.51 4.44 4.53 1v8fB1 PRO 95 HB2 0.08 0.00 0.06 -0.04 2.28 2.39 1v8fB1 PRO 95 HB3 0.06 0.08 0.14 -0.04 2.02 2.27 1v8fB1 PRO 95 HG2 0.19 -0.02 -0.11 -0.04 2.03 2.04 1v8fB1 PRO 95 HG3 0.11 0.02 -0.01 -0.04 2.03 2.10 1v8fB1 PRO 95 HD2 0.19 0.15 -0.09 -0.04 3.68 3.89 1v8fB1 PRO 95 HD3 0.04 0.28 -0.41 -0.04 3.65 3.51 1v8fB1 GLU 96 H 0.07 0.07 0.17 -0.55 8.60 8.37 1v8fB1 GLU 96 HA 0.09 0.04 0.48 -0.75 4.29 4.14 1v8fB1 GLU 96 HB2 0.05 -0.01 0.15 -0.04 2.09 2.25 1v8fB1 GLU 96 HB3 0.05 0.02 0.04 -0.04 1.99 2.06 1v8fB1 GLU 96 HG2 0.05 -0.03 0.13 -0.04 2.34 2.45 1v8fB1 GLU 96 HG3 0.04 -0.00 0.06 -0.04 2.34 2.41 1v8fB1 GLY 97 H 0.09 0.15 0.18 -0.55 8.43 8.31 1v8fB1 GLY 97 HA2 0.05 -0.02 0.29 -0.51 4.01 3.83 1v8fB1 GLY 97 HA3 0.06 0.17 0.76 -0.51 4.01 4.48 1v8fB1 PHE 98 H 0.25 0.43 -0.12 -0.55 8.34 8.34 1v8fB1 PHE 98 HA 0.06 -0.03 0.38 -0.75 4.62 4.28 1v8fB1 PHE 98 HB2 0.13 0.16 -0.01 -0.04 3.15 3.39 1v8fB1 PHE 98 HB3 0.08 -0.03 0.06 -0.04 3.06 3.13 1v8fB1 PHE 98 HD2 0.06 0.01 -0.12 -0.04 7.28 7.19 1v8fB1 PHE 98 HE2 0.08 0.07 0.02 -0.04 7.38 7.51 1v8fB1 PHE 98 HZ 0.21 -0.00 -0.02 -0.04 7.32 7.47 1v8fB1 ALA 99 H -0.51 0.02 0.22 -0.55 8.40 7.59 1v8fB1 ALA 99 HA -0.02 0.15 0.64 -0.75 4.34 4.36 1v8fB1 ALA 99 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.29 1v8fB1 THR 100 H -0.86 0.05 0.14 -0.55 8.28 7.06 1v8fB1 THR 100 HA -0.12 0.19 0.89 -0.75 4.39 4.59 1v8fB1 THR 100 HB -0.34 0.00 0.05 -0.04 4.32 3.99 1v8fB1 THR 100 HG23 -0.04 0.02 -0.07 -0.04 1.22 1.08 1v8fB1 ARG 101 H -0.02 0.26 0.19 -0.55 8.46 8.34 1v8fB1 ARG 101 HA 0.10 0.16 0.80 -0.75 4.34 4.64 1v8fB1 ARG 101 HB2 0.02 -0.02 -0.03 -0.04 1.90 1.83 1v8fB1 ARG 101 HB3 0.04 0.01 -0.08 -0.04 1.80 1.73 1v8fB1 ARG 101 HG2 0.03 0.00 -0.54 -0.04 1.67 1.13 1v8fB1 ARG 101 HG3 0.02 -0.02 -0.14 -0.04 1.67 1.49 1v8fB1 ARG 101 HD2 0.05 -0.02 -0.05 -0.04 3.22 3.16 1v8fB1 ARG 101 HD3 0.13 0.18 0.07 -0.04 3.22 3.56 1v8fB1 VAL 102 H 0.08 0.27 0.14 -0.55 8.24 8.18 1v8fB1 VAL 102 HA 0.05 0.19 0.83 -0.75 4.13 4.44 1v8fB1 VAL 102 HB 0.08 -0.04 -0.24 -0.04 2.12 1.87 1v8fB1 VAL 102 HG13 0.09 0.01 -0.14 -0.04 0.97 0.88 1v8fB1 VAL 102 HG23 0.11 0.01 -0.17 -0.04 0.95 0.86 1v8fB1 GLN 103 H 0.03 0.28 0.07 -0.55 8.47 8.30 1v8fB1 GLN 103 HA 0.04 0.12 0.75 -0.75 4.36 4.51 1v8fB1 GLN 103 HB2 0.03 0.04 -0.23 -0.04 2.15 1.95 1v8fB1 GLN 103 HB3 0.02 -0.00 -0.10 -0.04 2.02 1.90 1v8fB1 GLN 103 HG2 0.02 0.00 -0.65 -0.04 2.40 1.73 1v8fB1 GLN 103 HG3 0.04 -0.03 -0.10 -0.04 2.39 2.26 1v8fB1 GLN 103 HE21 0.02 0.01 -0.07 -0.04 6.97 6.89 1v8fB1 GLN 103 HE22 0.03 -0.03 -0.06 -0.04 7.69 7.58 1v8fB1 VAL 104 H 0.02 0.17 0.05 -0.55 8.24 7.92 1v8fB1 VAL 104 HA -0.00 0.14 0.72 -0.75 4.13 4.23 1v8fB1 VAL 104 HB -0.05 -0.06 0.09 -0.04 2.12 2.05 1v8fB1 VAL 104 HG13 -0.06 0.03 -0.11 -0.04 0.97 0.79 1v8fB1 VAL 104 HG23 -0.02 0.04 -0.03 -0.04 0.95 0.90 1v8fB1 GLU 105 H -0.01 0.16 0.10 -0.55 8.60 8.30 1v8fB1 GLU 105 HA -0.01 0.19 0.77 -0.75 4.29 4.49 1v8fB1 GLU 105 HB2 -0.01 0.03 0.01 -0.04 2.09 2.07 1v8fB1 GLU 105 HB3 -0.01 -0.07 0.11 -0.04 1.99 1.97 1v8fB1 GLU 105 HG2 0.00 0.01 -0.27 -0.04 2.34 2.04 1v8fB1 GLU 105 HG3 0.00 0.09 -0.14 -0.04 2.34 2.25 1v8fB1 GLY 106 H -0.02 0.13 0.10 -0.55 8.43 8.09 1v8fB1 GLY 106 HA2 -0.03 0.08 0.33 -0.51 4.01 3.87 1v8fB1 GLY 106 HA3 -0.04 0.20 0.65 -0.51 4.01 4.32 1v8fB1 PRO 107 HA -0.10 0.02 0.41 -0.51 4.44 4.25 1v8fB1 PRO 107 HB2 -0.05 0.12 0.04 -0.04 2.28 2.35 1v8fB1 PRO 107 HB3 -0.08 0.04 0.07 -0.04 2.02 2.01 1v8fB1 PRO 107 HG2 -0.05 0.08 0.08 -0.04 2.03 2.10 1v8fB1 PRO 107 HG3 -0.06 0.04 0.08 -0.04 2.03 2.05 1v8fB1 PRO 107 HD2 -0.04 0.17 0.21 -0.04 3.68 3.98 1v8fB1 PRO 107 HD3 -0.04 0.10 0.22 -0.04 3.65 3.89 1v8fB1 LEU 108 H -0.05 0.16 -0.30 -0.55 8.37 7.62 1v8fB1 LEU 108 HA -0.03 0.13 0.27 -0.75 4.35 3.97 1v8fB1 LEU 108 HB2 -0.05 0.01 0.03 -0.04 1.64 1.59 1v8fB1 LEU 108 HB3 -0.09 0.04 -0.12 -0.04 1.64 1.42 1v8fB1 LEU 108 HG -0.17 -0.04 -0.13 -0.04 1.64 1.26 1v8fB1 LEU 108 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 1v8fB1 LEU 108 HD23 -0.10 0.00 -0.18 -0.04 0.89 0.57 1v8fB1 THR 109 H -0.07 0.30 -0.46 -0.55 8.28 7.51 1v8fB1 THR 109 HA -0.13 0.18 0.91 -0.75 4.39 4.60 1v8fB1 THR 109 HB 0.12 -0.12 0.07 -0.04 4.32 4.35 1v8fB1 THR 109 HG23 -0.20 -0.02 -0.16 -0.04 1.22 0.81 1v8fB1 ALA 110 H -0.07 0.18 -0.14 -0.55 8.40 7.83 1v8fB1 ALA 110 HA -0.02 0.14 0.51 -0.75 4.34 4.21 1v8fB1 ALA 110 HB3 -0.08 -0.02 -0.04 -0.04 1.41 1.22 1v8fB1 LEU 111 H -0.21 0.43 -0.07 -0.55 8.37 7.97 1v8fB1 LEU 111 HA -0.51 0.15 0.59 -0.75 4.35 3.82 1v8fB1 LEU 111 HB2 -0.67 0.13 0.00 -0.04 1.64 1.06 1v8fB1 LEU 111 HB3 -2.24 -0.07 0.06 -0.04 1.64 -0.66 1v8fB1 LEU 111 HG -0.35 -0.08 0.02 -0.04 1.64 1.20 1v8fB1 LEU 111 HD13 -0.24 0.03 -0.04 -0.04 0.93 0.64 1v8fB1 LEU 111 HD23 -0.66 -0.00 -0.01 -0.04 0.89 0.18 1v8fB1 TRP 112 H -0.92 0.17 0.08 -0.55 7.97 6.75 1v8fB1 TRP 112 HA -0.58 0.09 0.28 -0.75 4.62 3.65 1v8fB1 TRP 112 HB2 -0.15 -0.00 0.02 -0.04 3.23 3.06 1v8fB1 TRP 112 HB3 -0.92 0.02 0.03 -0.04 3.23 2.31 1v8fB1 TRP 112 HD1 -0.07 0.05 -0.16 -0.04 7.22 7.00 1v8fB1 TRP 112 HE1 -0.04 0.62 0.08 -0.04 10.20 10.82 1v8fB1 TRP 112 HE3 -0.71 0.00 -0.02 -0.04 7.59 6.82 1v8fB1 TRP 112 HZ2 -0.04 0.04 -0.04 -0.04 7.44 7.37 1v8fB1 TRP 112 HZ3 -0.02 0.02 -0.03 -0.04 7.13 7.06 1v8fB1 TRP 112 HH2 -0.03 0.01 -0.02 -0.04 7.19 7.11 1v8fB1 GLU 113 H 0.38 0.15 0.15 -0.55 8.60 8.73 1v8fB1 GLU 113 HA 0.28 0.06 0.37 -0.75 4.29 4.25 1v8fB1 GLU 113 HB2 0.56 0.02 0.07 -0.04 2.09 2.70 1v8fB1 GLU 113 HB3 0.08 0.04 -0.01 -0.04 1.99 2.06 1v8fB1 GLU 113 HG2 0.42 -0.03 0.05 -0.04 2.34 2.73 1v8fB1 GLU 113 HG3 0.28 -0.03 0.01 -0.04 2.34 2.56 1v8fB1 GLY 114 H 0.33 0.43 -0.34 -0.55 8.43 8.30 1v8fB1 GLY 114 HA2 0.22 -0.07 0.30 -0.51 4.01 3.96 1v8fB1 GLY 114 HA3 0.23 0.48 0.08 -0.51 4.01 4.29 1v8fB1 ALA 115 H 0.04 0.15 -0.77 -0.55 8.40 7.28 1v8fB1 ALA 115 HA -0.00 0.08 0.47 -0.75 4.34 4.14 1v8fB1 ALA 115 HB3 -0.04 0.03 0.03 -0.04 1.41 1.38 1v8fB1 VAL 116 H 0.11 0.26 -0.23 -0.55 8.24 7.82 1v8fB1 VAL 116 HA 0.05 0.10 0.53 -0.75 4.13 4.06 1v8fB1 VAL 116 HB 0.11 -0.02 0.03 -0.04 2.12 2.20 1v8fB1 VAL 116 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.88 1v8fB1 VAL 116 HG23 0.21 0.03 -0.07 -0.04 0.95 1.07 1v8fB1 ARG 117 H 0.02 0.56 -0.22 -0.55 8.46 8.27 1v8fB1 ARG 117 HA -0.02 0.24 0.88 -0.75 4.34 4.68 1v8fB1 ARG 117 HB2 -0.18 -0.07 0.17 -0.04 1.90 1.78 1v8fB1 ARG 117 HB3 -0.14 -0.03 0.08 -0.04 1.80 1.67 1v8fB1 ARG 117 HG2 -0.09 0.10 -0.20 -0.04 1.67 1.44 1v8fB1 ARG 117 HG3 -0.08 -0.04 -0.16 -0.04 1.67 1.35 1v8fB1 ARG 117 HD2 -0.22 -0.04 -0.04 -0.04 3.22 2.87 1v8fB1 ARG 117 HD3 -0.58 -0.07 -0.01 -0.04 3.22 2.52 1v8fB1 PRO 118 HA 0.03 0.08 0.48 -0.51 4.44 4.52 1v8fB1 PRO 118 HB2 0.01 -0.02 0.07 -0.04 2.28 2.29 1v8fB1 PRO 118 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 1v8fB1 PRO 118 HG2 0.01 -0.00 0.03 -0.04 2.03 2.02 1v8fB1 PRO 118 HG3 0.01 0.16 0.01 -0.04 2.03 2.18 1v8fB1 PRO 118 HD2 0.00 0.06 0.06 -0.04 3.68 3.76 1v8fB1 PRO 118 HD3 0.01 0.25 -0.74 -0.04 3.65 3.12 1v8fB1 GLY 119 H 0.04 0.14 0.21 -0.55 8.43 8.28 1v8fB1 GLY 119 HA2 0.02 -0.05 0.37 -0.51 4.01 3.84 1v8fB1 GLY 119 HA3 0.01 0.21 0.54 -0.51 4.01 4.25 1v8fB1 HIS 120 H 0.03 0.64 -0.35 -0.55 8.41 8.18 1v8fB1 HIS 120 HA -0.15 0.14 0.38 -0.75 4.63 4.24 1v8fB1 HIS 120 HB2 -0.23 0.06 0.07 -0.04 3.26 3.13 1v8fB1 HIS 120 HB3 -0.41 0.07 0.16 -0.04 3.20 2.98 1v8fB1 HIS 120 HD2 -1.65 -0.05 -0.14 -0.04 6.97 5.09 1v8fB1 HIS 120 HE1 -0.26 -0.03 -0.00 -0.04 7.75 7.41 1v8fB1 PHE 121 H -0.05 0.21 -0.04 -0.55 8.34 7.91 1v8fB1 PHE 121 HA -0.25 0.05 0.49 -0.75 4.62 4.16 1v8fB1 PHE 121 HB2 -0.00 0.07 0.09 -0.04 3.15 3.26 1v8fB1 PHE 121 HB3 -0.04 0.00 0.06 -0.04 3.06 3.04 1v8fB1 PHE 121 HD2 -0.00 0.06 0.02 -0.04 7.28 7.32 1v8fB1 PHE 121 HE2 0.12 -0.09 -0.10 -0.04 7.38 7.27 1v8fB1 PHE 121 HZ 0.16 -0.12 -0.10 -0.04 7.32 7.23 1v8fB1 GLN 122 H 0.03 0.18 -0.41 -0.55 8.47 7.72 1v8fB1 GLN 122 HA 0.04 0.12 0.62 -0.75 4.36 4.40 1v8fB1 GLN 122 HB2 0.03 -0.07 0.06 -0.04 2.15 2.13 1v8fB1 GLN 122 HB3 0.01 0.19 0.07 -0.04 2.02 2.25 1v8fB1 GLN 122 HG2 0.03 -0.02 -0.15 -0.04 2.40 2.22 1v8fB1 GLN 122 HG3 0.03 0.04 -0.10 -0.04 2.39 2.32 1v8fB1 GLN 122 HE21 0.01 0.02 -0.09 -0.04 6.97 6.87 1v8fB1 GLN 122 HE22 0.02 -0.03 -0.16 -0.04 7.69 7.47 1v8fB1 GLY 123 H -0.07 0.42 -0.22 -0.55 8.43 8.02 1v8fB1 GLY 123 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 1v8fB1 GLY 123 HA3 -0.06 0.17 -0.17 -0.51 4.01 3.44 1v8fB1 VAL 124 H -0.17 0.36 -0.17 -0.55 8.24 7.71 1v8fB1 VAL 124 HA -0.02 0.03 0.42 -0.75 4.13 3.81 1v8fB1 VAL 124 HB 0.00 0.03 0.14 -0.04 2.12 2.25 1v8fB1 VAL 124 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 1v8fB1 VAL 124 HG23 -0.40 0.06 0.01 -0.04 0.95 0.57 1v8fB1 ALA 125 H 0.02 0.63 -0.08 -0.55 8.40 8.43 1v8fB1 ALA 125 HA -0.03 -0.01 0.30 -0.75 4.34 3.85 1v8fB1 ALA 125 HB3 0.03 0.05 0.03 -0.04 1.41 1.48 1v8fB1 THR 126 H 0.05 0.55 -0.31 -0.55 8.28 8.03 1v8fB1 THR 126 HA 0.12 -0.01 0.42 -0.75 4.39 4.17 1v8fB1 THR 126 HB 0.12 0.07 0.17 -0.04 4.32 4.63 1v8fB1 THR 126 HG23 0.31 0.00 -0.08 -0.04 1.22 1.42 1v8fB1 VAL 127 H 0.12 0.50 -0.11 -0.55 8.24 8.20 1v8fB1 VAL 127 HA 0.18 0.05 0.41 -0.75 4.13 4.02 1v8fB1 VAL 127 HB 0.26 0.01 0.11 -0.04 2.12 2.46 1v8fB1 VAL 127 HG13 0.11 0.03 -0.00 -0.04 0.97 1.07 1v8fB1 VAL 127 HG23 0.23 -0.02 -0.03 -0.04 0.95 1.09 1v8fB1 VAL 128 H -0.00 0.65 -0.17 -0.55 8.24 8.16 1v8fB1 VAL 128 HA -0.12 0.01 0.42 -0.75 4.13 3.69 1v8fB1 VAL 128 HB -0.21 0.07 0.05 -0.04 2.12 1.98 1v8fB1 VAL 128 HG13 -0.91 -0.01 -0.17 -0.04 0.97 -0.16 1v8fB1 VAL 128 HG23 0.03 0.01 -0.04 -0.04 0.95 0.91 1v8fB1 ALA 129 H -0.07 0.60 -0.15 -0.55 8.40 8.23 1v8fB1 ALA 129 HA -0.21 0.02 0.35 -0.75 4.34 3.75 1v8fB1 ALA 129 HB3 0.20 0.02 0.07 -0.04 1.41 1.66 1v8fB1 ARG 130 H 0.11 0.50 -0.20 -0.55 8.46 8.32 1v8fB1 ARG 130 HA 0.15 0.03 0.38 -0.75 4.34 4.14 1v8fB1 ARG 130 HB2 0.20 0.02 0.09 -0.04 1.90 2.18 1v8fB1 ARG 130 HB3 0.10 0.06 0.13 -0.04 1.80 2.04 1v8fB1 ARG 130 HG2 0.02 -0.03 -0.18 -0.04 1.67 1.44 1v8fB1 ARG 130 HG3 0.09 -0.04 0.01 -0.04 1.67 1.69 1v8fB1 ARG 130 HD2 0.30 -0.05 0.03 -0.04 3.22 3.46 1v8fB1 ARG 130 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.16 1v8fB1 LEU 131 H 0.05 0.60 -0.15 -0.55 8.37 8.32 1v8fB1 LEU 131 HA 0.03 -0.02 0.35 -0.75 4.35 3.95 1v8fB1 LEU 131 HB2 0.15 0.09 0.15 -0.04 1.64 1.98 1v8fB1 LEU 131 HB3 0.25 -0.06 -0.06 -0.04 1.64 1.74 1v8fB1 LEU 131 HG 0.12 0.14 0.06 -0.04 1.64 1.92 1v8fB1 LEU 131 HD13 0.31 -0.04 -0.10 -0.04 0.93 1.06 1v8fB1 LEU 131 HD23 0.24 -0.02 -0.06 -0.04 0.89 1.01 1v8fB1 PHE 132 H 0.07 0.71 -0.18 -0.55 8.34 8.39 1v8fB1 PHE 132 HA -0.04 -0.00 0.36 -0.75 4.62 4.18 1v8fB1 PHE 132 HB2 -0.29 0.13 0.11 -0.04 3.15 3.06 1v8fB1 PHE 132 HB3 -0.10 -0.01 -0.08 -0.04 3.06 2.83 1v8fB1 PHE 132 HD2 -0.47 -0.04 -0.15 -0.04 7.28 6.58 1v8fB1 PHE 132 HE2 0.12 -0.03 -0.13 -0.04 7.38 7.29 1v8fB1 PHE 132 HZ 0.32 -0.05 -0.15 -0.04 7.32 7.40 1v8fB1 LEU 133 H 0.23 0.45 -0.28 -0.55 8.37 8.22 1v8fB1 LEU 133 HA 0.19 0.07 0.45 -0.75 4.35 4.30 1v8fB1 LEU 133 HB2 0.15 0.08 0.14 -0.04 1.64 1.97 1v8fB1 LEU 133 HB3 0.10 -0.07 -0.01 -0.04 1.64 1.62 1v8fB1 LEU 133 HG 0.50 0.13 0.01 -0.04 1.64 2.23 1v8fB1 LEU 133 HD13 0.14 -0.04 -0.08 -0.04 0.93 0.90 1v8fB1 LEU 133 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 1v8fB1 LEU 134 H 0.02 0.45 -0.13 -0.55 8.37 8.17 1v8fB1 LEU 134 HA -0.07 0.04 0.50 -0.75 4.35 4.07 1v8fB1 LEU 134 HB2 -0.15 0.04 0.07 -0.04 1.64 1.55 1v8fB1 LEU 134 HB3 -0.23 -0.09 -0.04 -0.04 1.64 1.24 1v8fB1 LEU 134 HG 0.00 0.24 0.01 -0.04 1.64 1.84 1v8fB1 LEU 134 HD13 -0.04 -0.04 -0.10 -0.04 0.93 0.70 1v8fB1 LEU 134 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1v8fB1 VAL 135 H -0.13 0.55 -0.12 -0.55 8.24 7.99 1v8fB1 VAL 135 HA -0.22 0.12 0.57 -0.75 4.13 3.85 1v8fB1 VAL 135 HB -0.44 0.05 -0.04 -0.04 2.12 1.65 1v8fB1 VAL 135 HG13 -0.30 -0.02 -0.26 -0.04 0.97 0.35 1v8fB1 VAL 135 HG23 -0.63 -0.03 -0.13 -0.04 0.95 0.12 1v8fB1 GLN 136 H -0.03 0.47 -0.13 -0.55 8.47 8.23 1v8fB1 GLN 136 HA 0.00 0.06 0.30 -0.75 4.36 3.96 1v8fB1 GLN 136 HB2 -0.06 0.19 -0.09 -0.04 2.15 2.15 1v8fB1 GLN 136 HB3 -0.03 -0.07 0.13 -0.04 2.02 2.01 1v8fB1 GLN 136 HG2 -0.03 0.10 -0.39 -0.04 2.40 2.04 1v8fB1 GLN 136 HG3 -0.04 -0.07 -0.13 -0.04 2.39 2.11 1v8fB1 GLN 136 HE21 0.05 -0.16 0.04 -0.04 6.97 6.86 1v8fB1 GLN 136 HE22 0.04 0.49 0.18 -0.04 7.69 8.36 1v8fB1 PRO 137 HA -0.01 0.09 0.43 -0.51 4.44 4.45 1v8fB1 PRO 137 HB2 0.06 0.12 -0.17 -0.04 2.28 2.25 1v8fB1 PRO 137 HB3 0.06 -0.04 -0.18 -0.04 2.02 1.82 1v8fB1 PRO 137 HG2 -0.31 0.00 -0.22 -0.04 2.03 1.47 1v8fB1 PRO 137 HG3 -0.04 -0.07 -0.16 -0.04 2.03 1.72 1v8fB1 PRO 137 HD2 -0.10 0.16 0.12 -0.04 3.68 3.82 1v8fB1 PRO 137 HD3 -0.13 -0.01 -0.13 -0.04 3.65 3.34 1v8fB1 GLN 138 H 0.02 0.54 0.35 -0.55 8.47 8.83 1v8fB1 GLN 138 HA -0.02 0.19 0.70 -0.75 4.36 4.48 1v8fB1 GLN 138 HB2 0.01 -0.10 0.19 -0.04 2.15 2.21 1v8fB1 GLN 138 HB3 0.04 0.08 0.16 -0.04 2.02 2.26 1v8fB1 GLN 138 HG2 0.01 -0.01 -0.14 -0.04 2.40 2.21 1v8fB1 GLN 138 HG3 0.00 0.02 0.11 -0.04 2.39 2.48 1v8fB1 GLN 138 HE21 0.03 -0.01 0.04 -0.04 6.97 6.98 1v8fB1 GLN 138 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 1v8fB1 ARG 139 H 0.04 0.40 0.28 -0.55 8.46 8.63 1v8fB1 ARG 139 HA -0.10 0.22 0.94 -0.75 4.34 4.64 1v8fB1 ARG 139 HB2 0.10 -0.05 0.05 -0.04 1.90 1.95 1v8fB1 ARG 139 HB3 -0.30 0.02 0.03 -0.04 1.80 1.51 1v8fB1 ARG 139 HG2 -0.03 0.08 -0.15 -0.04 1.67 1.53 1v8fB1 ARG 139 HG3 0.04 -0.05 -0.24 -0.04 1.67 1.37 1v8fB1 ARG 139 HD2 0.14 0.04 -0.09 -0.04 3.22 3.26 1v8fB1 ARG 139 HD3 -0.03 -0.03 -0.07 -0.04 3.22 3.06 1v8fB1 ALA 140 H -0.16 0.61 0.26 -0.55 8.40 8.56 1v8fB1 ALA 140 HA 0.10 0.26 0.99 -0.75 4.34 4.94 1v8fB1 ALA 140 HB3 0.20 -0.01 -0.08 -0.04 1.41 1.48 1v8fB1 TYR 141 H 0.04 0.68 0.39 -0.55 8.29 8.85 1v8fB1 TYR 141 HA 0.08 0.27 1.16 -0.75 4.56 5.32 1v8fB1 TYR 141 HB2 -0.11 -0.03 0.08 -0.04 3.06 2.96 1v8fB1 TYR 141 HB3 -0.03 -0.05 -0.00 -0.04 2.98 2.87 1v8fB1 TYR 141 HD2 0.01 0.07 -0.12 -0.04 7.15 7.07 1v8fB1 TYR 141 HE2 0.03 0.01 -0.15 -0.04 6.85 6.70 1v8fB1 PHE 142 H 0.26 0.80 0.43 -0.55 8.34 9.27 1v8fB1 PHE 142 HA 0.06 0.14 0.90 -0.75 4.62 4.96 1v8fB1 PHE 142 HB2 0.03 0.03 -0.04 -0.04 3.15 3.12 1v8fB1 PHE 142 HB3 0.04 -0.04 -0.00 -0.04 3.06 3.02 1v8fB1 PHE 142 HD2 0.03 0.00 -0.19 -0.04 7.28 7.09 1v8fB1 PHE 142 HE2 0.13 -0.02 -0.15 -0.04 7.38 7.30 1v8fB1 PHE 142 HZ 0.03 -0.00 -0.11 -0.04 7.32 7.20 1v8fB1 GLY 143 H 0.17 0.13 0.17 -0.55 8.43 8.35 1v8fB1 GLY 143 HA2 0.11 0.25 0.71 -0.51 4.01 4.57 1v8fB1 GLY 143 HA3 0.09 -0.05 0.36 -0.51 4.01 3.90 1v8fB1 GLU 144 H 0.11 0.75 0.21 -0.55 8.60 9.12 1v8fB1 GLU 144 HA 0.19 0.13 0.31 -0.75 4.29 4.17 1v8fB1 GLU 144 HB2 0.11 -0.06 0.02 -0.04 2.09 2.13 1v8fB1 GLU 144 HB3 0.20 -0.01 0.00 -0.04 1.99 2.15 1v8fB1 GLU 144 HG2 0.19 0.02 -0.13 -0.04 2.34 2.37 1v8fB1 GLU 144 HG3 0.13 0.06 -0.40 -0.04 2.34 2.08 1v8fB1 LYS 145 H 0.10 0.06 -0.35 -0.55 8.42 7.67 1v8fB1 LYS 145 HA 0.09 0.07 0.40 -0.75 4.32 4.13 1v8fB1 LYS 145 HB2 0.06 -0.03 0.14 -0.04 1.87 2.00 1v8fB1 LYS 145 HB3 0.09 -0.03 0.03 -0.04 1.79 1.84 1v8fB1 LYS 145 HG2 0.08 -0.00 -0.07 -0.04 1.46 1.43 1v8fB1 LYS 145 HG3 0.04 -0.01 0.12 -0.04 1.46 1.58 1v8fB1 LYS 145 HD2 0.04 0.04 -0.01 -0.04 1.69 1.72 1v8fB1 LYS 145 HD3 0.03 0.16 0.07 -0.04 1.68 1.90 1v8fB1 LYS 145 HE2 0.09 -0.06 0.07 -0.04 2.99 3.04 1v8fB1 LYS 145 HE3 0.08 -0.06 -0.00 -0.04 2.99 2.97 1v8fB1 ASP 146 H 0.15 0.25 -0.39 -0.55 8.40 7.86 1v8fB1 ASP 146 HA 0.18 0.12 0.68 -0.75 4.63 4.85 1v8fB1 ASP 146 HB2 0.17 0.10 0.16 -0.04 2.71 3.10 1v8fB1 ASP 146 HB3 0.20 -0.08 0.13 -0.04 2.70 2.91 1v8fB1 TYR 147 H 0.27 0.40 -0.41 -0.55 8.29 8.00 1v8fB1 TYR 147 HA 0.07 0.08 0.31 -0.75 4.56 4.26 1v8fB1 TYR 147 HB2 0.06 0.21 0.07 -0.04 3.06 3.36 1v8fB1 TYR 147 HB3 0.06 -0.09 0.02 -0.04 2.98 2.93 1v8fB1 TYR 147 HD2 0.04 -0.02 -0.10 -0.04 7.15 7.03 1v8fB1 TYR 147 HE2 0.03 0.02 -0.05 -0.04 6.85 6.82 1v8fB1 GLN 148 H 0.23 0.11 -0.12 -0.55 8.47 8.14 1v8fB1 GLN 148 HA -0.02 0.14 0.38 -0.75 4.36 4.10 1v8fB1 GLN 148 HB2 0.23 0.00 0.06 -0.04 2.15 2.40 1v8fB1 GLN 148 HB3 0.33 -0.06 0.03 -0.04 2.02 2.28 1v8fB1 GLN 148 HG2 -0.51 -0.02 -0.15 -0.04 2.40 1.68 1v8fB1 GLN 148 HG3 -0.07 0.10 0.04 -0.04 2.39 2.42 1v8fB1 GLN 148 HE21 0.18 0.37 -0.05 -0.04 6.97 7.43 1v8fB1 GLN 148 HE22 -0.03 0.67 0.11 -0.04 7.69 8.40 1v8fB1 GLN 149 H 0.20 0.07 -0.33 -0.55 8.47 7.87 1v8fB1 GLN 149 HA 0.11 0.03 0.36 -0.75 4.36 4.11 1v8fB1 GLN 149 HB2 0.39 -0.04 0.06 -0.04 2.15 2.52 1v8fB1 GLN 149 HB3 0.19 0.18 0.10 -0.04 2.02 2.45 1v8fB1 GLN 149 HG2 0.05 0.06 -0.31 -0.04 2.40 2.16 1v8fB1 GLN 149 HG3 0.12 -0.04 -0.02 -0.04 2.39 2.41 1v8fB1 GLN 149 HE21 0.24 -0.02 0.01 -0.04 6.97 7.16 1v8fB1 GLN 149 HE22 0.33 0.04 -0.02 -0.04 7.69 8.00 1v8fB1 LEU 150 H -0.04 0.43 -0.26 -0.55 8.37 7.95 1v8fB1 LEU 150 HA -0.30 0.01 0.31 -0.75 4.35 3.62 1v8fB1 LEU 150 HB2 -0.03 0.02 -0.04 -0.04 1.64 1.55 1v8fB1 LEU 150 HB3 -0.24 0.22 0.15 -0.04 1.64 1.73 1v8fB1 LEU 150 HG -0.20 0.02 -0.31 -0.04 1.64 1.11 1v8fB1 LEU 150 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.63 1v8fB1 LEU 150 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 1v8fB1 LEU 151 H -0.27 0.49 -0.11 -0.55 8.37 7.92 1v8fB1 LEU 151 HA -0.18 0.04 0.44 -0.75 4.35 3.89 1v8fB1 LEU 151 HB2 -0.19 0.06 0.10 -0.04 1.64 1.58 1v8fB1 LEU 151 HB3 -0.13 0.01 0.02 -0.04 1.64 1.50 1v8fB1 LEU 151 HG -0.63 0.08 0.01 -0.04 1.64 1.06 1v8fB1 LEU 151 HD13 0.00 0.07 -0.14 -0.04 0.93 0.83 1v8fB1 LEU 151 HD23 -0.22 0.00 0.03 -0.04 0.89 0.66 1v8fB1 VAL 152 H -0.23 0.54 -0.21 -0.55 8.24 7.80 1v8fB1 VAL 152 HA -0.17 0.00 0.40 -0.75 4.13 3.60 1v8fB1 VAL 152 HB -0.23 0.09 0.15 -0.04 2.12 2.08 1v8fB1 VAL 152 HG13 -0.12 -0.03 -0.09 -0.04 0.97 0.68 1v8fB1 VAL 152 HG23 -0.73 0.06 -0.06 -0.04 0.95 0.18 1v8fB1 VAL 153 H -0.22 0.63 -0.12 -0.55 8.24 7.98 1v8fB1 VAL 153 HA -0.15 -0.01 0.36 -0.75 4.13 3.58 1v8fB1 VAL 153 HB -0.52 0.13 0.09 -0.04 2.12 1.78 1v8fB1 VAL 153 HG13 -0.27 -0.00 -0.17 -0.04 0.97 0.48 1v8fB1 VAL 153 HG23 -0.42 0.02 -0.04 -0.04 0.95 0.47 1v8fB1 ARG 154 H -0.17 0.54 -0.18 -0.55 8.46 8.10 1v8fB1 ARG 154 HA -0.04 0.04 0.42 -0.75 4.34 4.01 1v8fB1 ARG 154 HB2 -0.10 0.09 0.19 -0.04 1.90 2.03 1v8fB1 ARG 154 HB3 -0.04 -0.04 0.01 -0.04 1.80 1.68 1v8fB1 ARG 154 HG2 -0.05 -0.02 0.06 -0.04 1.67 1.61 1v8fB1 ARG 154 HG3 -0.13 0.11 0.03 -0.04 1.67 1.65 1v8fB1 ARG 154 HD2 -0.10 -0.03 -0.08 -0.04 3.22 2.97 1v8fB1 ARG 154 HD3 -0.04 -0.03 0.00 -0.04 3.22 3.11 1v8fB1 ARG 155 H -0.08 0.60 -0.18 -0.55 8.46 8.24 1v8fB1 ARG 155 HA -0.01 0.01 0.45 -0.75 4.34 4.03 1v8fB1 ARG 155 HB2 -0.05 0.04 0.12 -0.04 1.90 1.97 1v8fB1 ARG 155 HB3 -0.06 0.09 0.19 -0.04 1.80 1.98 1v8fB1 ARG 155 HG2 -0.04 -0.04 -0.00 -0.04 1.67 1.55 1v8fB1 ARG 155 HG3 -0.02 -0.03 -0.17 -0.04 1.67 1.41 1v8fB1 ARG 155 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1v8fB1 ARG 155 HD3 -0.00 -0.04 0.13 -0.04 3.22 3.27 1v8fB1 MET 156 H -0.02 0.62 -0.08 -0.55 8.47 8.43 1v8fB1 MET 156 HA 0.06 -0.03 0.39 -0.75 4.52 4.18 1v8fB1 MET 156 HB2 0.01 -0.07 0.05 -0.04 2.15 2.11 1v8fB1 MET 156 HB3 0.00 0.13 0.13 -0.04 2.03 2.25 1v8fB1 MET 156 HG2 0.25 0.04 -0.31 -0.04 2.63 2.57 1v8fB1 MET 156 HG3 0.14 -0.06 -0.03 -0.04 2.56 2.57 1v8fB1 MET 156 HE3 -0.27 0.01 -0.12 -0.04 2.10 1.69 1v8fB1 VAL 157 H 0.07 0.60 -0.20 -0.55 8.24 8.15 1v8fB1 VAL 157 HA 0.41 -0.06 0.44 -0.75 4.13 4.16 1v8fB1 VAL 157 HB 0.07 0.07 0.22 -0.04 2.12 2.44 1v8fB1 VAL 157 HG13 0.12 0.03 -0.05 -0.04 0.97 1.03 1v8fB1 VAL 157 HG23 0.15 0.01 -0.02 -0.04 0.95 1.06 1v8fB1 ARG 158 H 0.06 0.67 0.01 -0.55 8.46 8.64 1v8fB1 ARG 158 HA 0.05 0.04 0.42 -0.75 4.34 4.10 1v8fB1 ARG 158 HB2 0.02 -0.02 0.14 -0.04 1.90 2.00 1v8fB1 ARG 158 HB3 0.02 0.04 0.20 -0.04 1.80 2.03 1v8fB1 ARG 158 HG2 0.02 0.01 -0.26 -0.04 1.67 1.40 1v8fB1 ARG 158 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 1v8fB1 ARG 158 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 1v8fB1 ARG 158 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.10 1v8fB1 ASP 159 H 0.05 0.66 -0.10 -0.55 8.40 8.46 1v8fB1 ASP 159 HA 0.02 0.01 0.44 -0.75 4.63 4.35 1v8fB1 ASP 159 HB2 0.04 0.05 0.18 -0.04 2.71 2.94 1v8fB1 ASP 159 HB3 0.02 -0.06 -0.02 -0.04 2.70 2.60 1v8fB1 LEU 160 H 0.10 0.60 0.02 -0.55 8.37 8.53 1v8fB1 LEU 160 HA -0.01 0.06 0.60 -0.75 4.35 4.25 1v8fB1 LEU 160 HB2 0.13 0.09 0.09 -0.04 1.64 1.90 1v8fB1 LEU 160 HB3 -0.12 -0.04 0.06 -0.04 1.64 1.50 1v8fB1 LEU 160 HG 0.09 0.01 0.07 -0.04 1.64 1.76 1v8fB1 LEU 160 HD13 0.15 -0.03 -0.02 -0.04 0.93 0.99 1v8fB1 LEU 160 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1v8fB1 GLY 161 H 0.07 0.42 -0.28 -0.55 8.43 8.09 1v8fB1 GLY 161 HA2 0.03 0.05 0.25 -0.51 4.01 3.83 1v8fB1 GLY 161 HA3 -0.03 0.05 0.55 -0.51 4.01 4.07 1v8fB1 PHE 162 H 0.25 0.13 0.05 -0.55 8.34 8.22 1v8fB1 PHE 162 HA 0.04 0.10 0.38 -0.75 4.62 4.39 1v8fB1 PHE 162 HB2 0.10 -0.07 0.15 -0.04 3.15 3.30 1v8fB1 PHE 162 HB3 0.05 0.02 -0.09 -0.04 3.06 3.00 1v8fB1 PHE 162 HD2 0.12 0.06 -0.08 -0.04 7.28 7.34 1v8fB1 PHE 162 HE2 0.14 -0.01 -0.10 -0.04 7.38 7.36 1v8fB1 PHE 162 HZ 0.11 -0.05 -0.02 -0.04 7.32 7.32 1v8fB1 PRO 163 HA 0.04 0.08 0.52 -0.51 4.44 4.57 1v8fB1 PRO 163 HB2 0.01 -0.01 0.21 -0.04 2.28 2.46 1v8fB1 PRO 163 HB3 0.01 0.00 0.11 -0.04 2.02 2.11 1v8fB1 PRO 163 HG2 0.04 0.10 0.03 -0.04 2.03 2.15 1v8fB1 PRO 163 HG3 0.02 -0.01 0.08 -0.04 2.03 2.08 1v8fB1 PRO 163 HD2 0.15 0.03 0.13 -0.04 3.68 3.95 1v8fB1 PRO 163 HD3 0.01 0.22 0.21 -0.04 3.65 4.04 1v8fB1 VAL 164 H 0.05 0.48 -0.54 -0.55 8.24 7.68 1v8fB1 VAL 164 HA -0.09 0.39 0.86 -0.75 4.13 4.54 1v8fB1 VAL 164 HB -0.26 -0.11 -0.14 -0.04 2.12 1.57 1v8fB1 VAL 164 HG13 -0.53 -0.03 -0.49 -0.04 0.97 -0.12 1v8fB1 VAL 164 HG23 -0.31 0.07 -0.32 -0.04 0.95 0.35 1v8fB1 GLU 165 H -0.07 0.73 0.25 -0.55 8.60 8.97 1v8fB1 GLU 165 HA -0.03 0.07 0.71 -0.75 4.29 4.28 1v8fB1 GLU 165 HB2 -0.03 0.01 0.08 -0.04 2.09 2.11 1v8fB1 GLU 165 HB3 -0.06 0.05 0.23 -0.04 1.99 2.18 1v8fB1 GLU 165 HG2 -0.07 -0.03 -0.37 -0.04 2.34 1.82 1v8fB1 GLU 165 HG3 -0.02 -0.01 -0.04 -0.04 2.34 2.23 1v8fB1 VAL 166 H -0.02 0.18 0.14 -0.55 8.24 8.00 1v8fB1 VAL 166 HA 0.03 0.18 0.72 -0.75 4.13 4.31 1v8fB1 VAL 166 HB -0.02 -0.04 0.13 -0.04 2.12 2.14 1v8fB1 VAL 166 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.68 1v8fB1 VAL 166 HG23 0.06 0.04 -0.14 -0.04 0.95 0.87 1v8fB1 VAL 167 H -0.12 0.78 0.39 -0.55 8.24 8.75 1v8fB1 VAL 167 HA -0.02 0.13 0.91 -0.75 4.13 4.39 1v8fB1 VAL 167 HB -0.58 -0.03 0.06 -0.04 2.12 1.53 1v8fB1 VAL 167 HG13 0.12 -0.00 -0.17 -0.04 0.97 0.87 1v8fB1 VAL 167 HG23 -0.26 0.04 -0.15 -0.04 0.95 0.54 1v8fB1 GLY 168 H 0.06 0.18 0.17 -0.55 8.43 8.30 1v8fB1 GLY 168 HA2 0.15 0.26 0.84 -0.51 4.01 4.75 1v8fB1 GLY 168 HA3 0.09 -0.03 0.25 -0.51 4.01 3.81 1v8fB1 VAL 169 H 0.14 0.52 0.35 -0.55 8.24 8.70 1v8fB1 VAL 169 HA 0.10 0.26 0.98 -0.75 4.13 4.71 1v8fB1 VAL 169 HB 0.09 -0.11 0.03 -0.04 2.12 2.08 1v8fB1 VAL 169 HG13 0.05 0.05 -0.11 -0.04 0.97 0.92 1v8fB1 VAL 169 HG23 0.18 0.03 -0.19 -0.04 0.95 0.93 1v8fB1 PRO 170 HA 0.06 -0.05 0.43 -0.51 4.44 4.37 1v8fB1 PRO 170 HB2 0.03 0.04 0.00 -0.04 2.28 2.31 1v8fB1 PRO 170 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 1v8fB1 PRO 170 HG2 0.04 0.07 0.08 -0.04 2.03 2.17 1v8fB1 PRO 170 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 1v8fB1 PRO 170 HD2 0.05 0.12 0.18 -0.04 3.68 3.99 1v8fB1 PRO 170 HD3 0.07 0.25 0.24 -0.04 3.65 4.16 1v8fB1 THR 171 H 0.04 0.10 0.18 -0.55 8.28 8.05 1v8fB1 THR 171 HA 0.03 -0.01 0.55 -0.75 4.39 4.20 1v8fB1 THR 171 HB 0.00 0.06 0.12 -0.04 4.32 4.46 1v8fB1 THR 171 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 1v8fB1 VAL 172 H -0.00 0.06 0.25 -0.55 8.24 7.99 1v8fB1 VAL 172 HA -0.03 0.19 0.72 -0.75 4.13 4.26 1v8fB1 VAL 172 HB -0.01 -0.18 0.14 -0.04 2.12 2.03 1v8fB1 VAL 172 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.76 1v8fB1 VAL 172 HG23 0.01 0.06 -0.01 -0.04 0.95 0.97 1v8fB1 ARG 173 H -0.08 0.24 0.14 -0.55 8.46 8.21 1v8fB1 ARG 173 HA -0.13 0.14 0.94 -0.75 4.34 4.54 1v8fB1 ARG 173 HB2 -0.19 0.02 -0.06 -0.04 1.90 1.64 1v8fB1 ARG 173 HB3 -0.27 -0.03 -0.23 -0.04 1.80 1.23 1v8fB1 ARG 173 HG2 -0.23 -0.02 -0.26 -0.04 1.67 1.12 1v8fB1 ARG 173 HG3 -0.15 -0.05 -0.50 -0.04 1.67 0.92 1v8fB1 ARG 173 HD2 -0.34 -0.00 -0.05 -0.04 3.22 2.78 1v8fB1 ARG 173 HD3 -0.99 0.11 -0.00 -0.04 3.22 2.30 1v8fB1 GLU 174 H -0.12 0.55 0.01 -0.55 8.60 8.49 1v8fB1 GLU 174 HA -0.06 0.12 0.52 -0.75 4.29 4.11 1v8fB1 GLU 174 HB2 -0.07 -0.13 0.06 -0.04 2.09 1.90 1v8fB1 GLU 174 HB3 -0.05 -0.06 0.13 -0.04 1.99 1.97 1v8fB1 GLU 174 HG2 -0.09 0.15 -0.03 -0.04 2.34 2.34 1v8fB1 GLU 174 HG3 -0.06 0.02 -0.01 -0.04 2.34 2.24 1v8fB1 GLU 175 H -0.04 0.16 0.14 -0.55 8.60 8.31 1v8fB1 GLU 175 HA -0.03 0.15 0.35 -0.75 4.29 4.00 1v8fB1 GLU 175 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 1v8fB1 GLU 175 HB3 -0.01 0.06 0.04 -0.04 1.99 2.04 1v8fB1 GLU 175 HG2 -0.02 -0.05 0.10 -0.04 2.34 2.32 1v8fB1 GLU 175 HG3 -0.02 0.03 0.04 -0.04 2.34 2.36 1v8fB1 ASP 176 H -0.03 -0.00 -0.26 -0.55 8.40 7.55 1v8fB1 ASP 176 HA 0.01 0.22 0.58 -0.75 4.63 4.68 1v8fB1 ASP 176 HB2 0.01 0.07 0.12 -0.04 2.71 2.87 1v8fB1 ASP 176 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 1v8fB1 GLY 177 H -0.10 0.47 -0.60 -0.55 8.43 7.66 1v8fB1 GLY 177 HA2 -0.45 0.08 0.19 -0.51 4.01 3.32 1v8fB1 GLY 177 HA3 -0.17 0.20 0.67 -0.51 4.01 4.21 1v8fB1 LEU 178 H -0.08 0.04 -0.32 -0.55 8.37 7.47 1v8fB1 LEU 178 HA -0.05 0.04 0.35 -0.75 4.35 3.93 1v8fB1 LEU 178 HB2 -0.03 0.05 -0.06 -0.04 1.64 1.56 1v8fB1 LEU 178 HB3 -0.06 -0.12 0.04 -0.04 1.64 1.46 1v8fB1 LEU 178 HG -0.05 0.19 -0.31 -0.04 1.64 1.43 1v8fB1 LEU 178 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.79 1v8fB1 LEU 178 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 1v8fB1 ALA 179 H -0.07 0.09 0.23 -0.55 8.40 8.11 1v8fB1 ALA 179 HA -0.11 0.11 0.54 -0.75 4.34 4.12 1v8fB1 ALA 179 HB3 -0.03 0.01 0.17 -0.04 1.41 1.51 1v8fB1 LEU 180 H -0.12 0.53 0.36 -0.55 8.37 8.60 1v8fB1 LEU 180 HA -0.20 0.07 0.50 -0.75 4.35 3.96 1v8fB1 LEU 180 HB2 -0.22 0.06 0.16 -0.04 1.64 1.59 1v8fB1 LEU 180 HB3 -0.91 -0.13 -0.03 -0.04 1.64 0.53 1v8fB1 LEU 180 HG -0.21 0.03 -0.01 -0.04 1.64 1.41 1v8fB1 LEU 180 HD13 -0.11 0.06 -0.30 -0.04 0.93 0.54 1v8fB1 LEU 180 HD23 -0.09 -0.03 -0.05 -0.04 0.89 0.67 1v8fB1 SER 181 H -0.24 0.28 0.19 -0.55 8.46 8.13 1v8fB1 SER 181 HA 0.14 0.07 0.59 -0.75 4.49 4.53 1v8fB1 SER 181 HB2 0.02 0.22 -0.12 -0.04 3.95 4.03 1v8fB1 SER 181 HB3 -0.02 0.02 -0.00 -0.04 3.93 3.89 1v8fB1 SER 182 H 0.31 0.21 0.17 -0.55 8.46 8.61 1v8fB1 SER 182 HA 0.25 0.10 0.45 -0.75 4.49 4.53 1v8fB1 SER 182 HB2 0.11 -0.03 0.11 -0.04 3.95 4.10 1v8fB1 SER 182 HB3 -0.05 0.10 0.13 -0.04 3.93 4.08 1v8fB1 ARG 183 H -0.05 0.02 -0.34 -0.55 8.46 7.54 1v8fB1 ARG 183 HA -0.79 0.19 0.55 -0.75 4.34 3.54 1v8fB1 ARG 183 HB2 -0.05 -0.02 0.06 -0.04 1.90 1.84 1v8fB1 ARG 183 HB3 -0.19 0.05 0.11 -0.04 1.80 1.73 1v8fB1 ARG 183 HG2 -0.24 0.07 0.05 -0.04 1.67 1.50 1v8fB1 ARG 183 HG3 0.08 -0.07 0.03 -0.04 1.67 1.68 1v8fB1 ARG 183 HD2 0.11 0.00 0.05 -0.04 3.22 3.34 1v8fB1 ARG 183 HD3 0.16 0.02 0.08 -0.04 3.22 3.45 1v8fB1 ASN 184 H -0.10 0.55 -0.28 -0.55 8.53 8.16 1v8fB1 ASN 184 HA -0.04 0.04 0.39 -0.75 4.76 4.40 1v8fB1 ASN 184 HB2 -0.06 0.11 0.14 -0.04 2.88 3.02 1v8fB1 ASN 184 HB3 -0.04 -0.00 0.03 -0.04 2.79 2.73 1v8fB1 ASN 184 HD21 -0.07 0.44 0.05 -0.04 7.03 7.41 1v8fB1 ASN 184 HD22 -0.08 -0.08 0.02 -0.04 7.74 7.56 1v8fB1 VAL 185 H -0.16 0.27 -0.37 -0.55 8.24 7.44 1v8fB1 VAL 185 HA -0.01 0.04 0.33 -0.75 4.13 3.74 1v8fB1 VAL 185 HB -0.04 -0.03 0.11 -0.04 2.12 2.12 1v8fB1 VAL 185 HG13 -0.32 0.04 -0.02 -0.04 0.97 0.63 1v8fB1 VAL 185 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1v8fB1 TYR 186 H -0.10 0.35 -0.48 -0.55 8.29 7.50 1v8fB1 TYR 186 HA -0.04 0.02 0.38 -0.75 4.56 4.17 1v8fB1 TYR 186 HB2 -0.00 0.04 0.09 -0.04 3.06 3.14 1v8fB1 TYR 186 HB3 0.00 0.12 0.00 -0.04 2.98 3.07 1v8fB1 TYR 186 HD2 -0.02 -0.05 0.05 -0.04 7.15 7.08 1v8fB1 TYR 186 HE2 -0.03 0.01 0.03 -0.04 6.85 6.82 1v8fB1 LEU 187 H 0.07 0.30 -0.27 -0.55 8.37 7.92 1v8fB1 LEU 187 HA 0.01 -0.13 0.34 -0.75 4.35 3.81 1v8fB1 LEU 187 HB2 -0.02 0.15 0.08 -0.04 1.64 1.80 1v8fB1 LEU 187 HB3 -0.08 -0.11 -0.07 -0.04 1.64 1.34 1v8fB1 LEU 187 HG 0.03 0.04 0.06 -0.04 1.64 1.72 1v8fB1 LEU 187 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.81 1v8fB1 LEU 187 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.64 1v8fB1 SER 188 H -0.03 -0.04 0.20 -0.55 8.46 8.04 1v8fB1 SER 188 HA -0.01 0.26 0.58 -0.75 4.49 4.57 1v8fB1 SER 188 HB2 -0.02 0.04 0.20 -0.04 3.95 4.13 1v8fB1 SER 188 HB3 -0.01 0.14 0.17 -0.04 3.93 4.19 1v8fB1 PRO 189 HA -0.03 0.12 0.41 -0.51 4.44 4.43 1v8fB1 PRO 189 HB2 -0.02 0.00 0.06 -0.04 2.28 2.29 1v8fB1 PRO 189 HB3 -0.02 0.06 0.09 -0.04 2.02 2.12 1v8fB1 PRO 189 HG2 -0.01 0.06 0.10 -0.04 2.03 2.14 1v8fB1 PRO 189 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 1v8fB1 PRO 189 HD2 -0.01 0.06 0.24 -0.04 3.68 3.92 1v8fB1 PRO 189 HD3 -0.01 0.23 0.26 -0.04 3.65 4.08 1v8fB1 GLU 190 H -0.03 0.10 -0.21 -0.55 8.60 7.91 1v8fB1 GLU 190 HA -0.03 0.16 0.51 -0.75 4.29 4.18 1v8fB1 GLU 190 HB2 -0.02 0.04 0.07 -0.04 2.09 2.14 1v8fB1 GLU 190 HB3 -0.03 -0.04 0.07 -0.04 1.99 1.96 1v8fB1 GLU 190 HG2 -0.02 0.02 0.03 -0.04 2.34 2.33 1v8fB1 GLU 190 HG3 -0.01 0.03 0.00 -0.04 2.34 2.33 1v8fB1 THR 191 H -0.09 0.07 -0.13 -0.55 8.28 7.59 1v8fB1 THR 191 HA -0.26 0.12 0.47 -0.75 4.39 3.96 1v8fB1 THR 191 HB -0.18 -0.02 0.11 -0.04 4.32 4.19 1v8fB1 THR 191 HG23 -0.84 0.01 -0.06 -0.04 1.22 0.29 1v8fB1 ARG 192 H -0.11 0.49 -0.32 -0.55 8.46 7.97 1v8fB1 ARG 192 HA -0.13 -0.00 0.34 -0.75 4.34 3.80 1v8fB1 ARG 192 HB2 -0.06 0.09 -0.03 -0.04 1.90 1.85 1v8fB1 ARG 192 HB3 -0.06 0.17 0.02 -0.04 1.80 1.89 1v8fB1 ARG 192 HG2 -0.04 0.00 -0.06 -0.04 1.67 1.53 1v8fB1 ARG 192 HG3 -0.05 -0.00 -0.24 -0.04 1.67 1.34 1v8fB1 ARG 192 HD2 -0.06 -0.05 0.06 -0.04 3.22 3.13 1v8fB1 ARG 192 HD3 -0.04 0.07 -0.03 -0.04 3.22 3.18 1v8fB1 LYS 193 H -0.08 0.27 -0.54 -0.55 8.42 7.51 1v8fB1 LYS 193 HA -0.04 0.04 0.45 -0.75 4.32 4.02 1v8fB1 LYS 193 HB2 -0.04 0.16 0.10 -0.04 1.87 2.05 1v8fB1 LYS 193 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 1v8fB1 LYS 193 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.37 1v8fB1 LYS 193 HG3 -0.04 0.24 0.15 -0.04 1.46 1.77 1v8fB1 LYS 193 HD2 -0.02 -0.01 0.07 -0.04 1.69 1.69 1v8fB1 LYS 193 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 1v8fB1 LYS 193 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1v8fB1 LYS 193 HE3 -0.02 0.05 -0.07 -0.04 2.99 2.91 1v8fB1 LYS 194 H -0.12 0.25 -0.25 -0.55 8.42 7.75 1v8fB1 LYS 194 HA 0.02 0.15 0.66 -0.75 4.32 4.39 1v8fB1 LYS 194 HB2 -0.13 0.05 0.08 -0.04 1.87 1.83 1v8fB1 LYS 194 HB3 0.21 -0.03 0.06 -0.04 1.79 2.00 1v8fB1 LYS 194 HG2 0.05 0.03 -0.01 -0.04 1.46 1.50 1v8fB1 LYS 194 HG3 -0.01 0.05 0.01 -0.04 1.46 1.47 1v8fB1 LYS 194 HD2 0.06 -0.04 -0.00 -0.04 1.69 1.66 1v8fB1 LYS 194 HD3 0.18 -0.04 0.00 -0.04 1.68 1.78 1v8fB1 LYS 194 HE2 0.05 0.03 0.00 -0.04 2.99 3.03 1v8fB1 LYS 194 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 1v8fB1 ALA 195 H -0.15 0.32 -0.20 -0.55 8.40 7.82 1v8fB1 ALA 195 HA 0.18 -0.01 0.31 -0.75 4.34 4.07 1v8fB1 ALA 195 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 1v8fB1 PRO 196 HA 0.04 -0.07 0.29 -0.51 4.44 4.19 1v8fB1 PRO 196 HB2 0.02 0.09 -0.07 -0.04 2.28 2.29 1v8fB1 PRO 196 HB3 0.05 0.15 0.05 -0.04 2.02 2.23 1v8fB1 PRO 196 HG2 -0.00 0.09 0.00 -0.04 2.03 2.08 1v8fB1 PRO 196 HG3 -0.01 -0.14 -0.05 -0.04 2.03 1.79 1v8fB1 PRO 196 HD2 -0.00 0.33 -0.54 -0.04 3.68 3.42 1v8fB1 PRO 196 HD3 -0.03 0.27 -0.14 -0.04 3.65 3.71 1v8fB1 VAL 197 H 0.01 0.48 -0.72 -0.55 8.24 7.45 1v8fB1 VAL 197 HA -0.05 0.05 0.32 -0.75 4.13 3.69 1v8fB1 VAL 197 HB -0.02 0.11 0.08 -0.04 2.12 2.25 1v8fB1 VAL 197 HG13 -0.27 0.02 -0.05 -0.04 0.97 0.62 1v8fB1 VAL 197 HG23 -0.13 0.00 -0.09 -0.04 0.95 0.69 1v8fB1 LEU 198 H -0.13 0.37 -0.17 -0.55 8.37 7.89 1v8fB1 LEU 198 HA -0.22 0.08 0.33 -0.75 4.35 3.78 1v8fB1 LEU 198 HB2 -0.02 -0.01 0.01 -0.04 1.64 1.58 1v8fB1 LEU 198 HB3 -0.04 -0.02 -0.17 -0.04 1.64 1.37 1v8fB1 LEU 198 HG -0.40 0.01 -0.16 -0.04 1.64 1.05 1v8fB1 LEU 198 HD13 -0.16 0.00 -0.04 -0.04 0.93 0.69 1v8fB1 LEU 198 HD23 0.09 0.02 -0.35 -0.04 0.89 0.62 1v8fB1 TYR 199 H 0.10 0.17 -0.19 -0.55 8.29 7.81 1v8fB1 TYR 199 HA -0.04 0.00 0.31 -0.75 4.56 4.08 1v8fB1 TYR 199 HB2 -0.03 -0.01 0.01 -0.04 3.06 2.99 1v8fB1 TYR 199 HB3 -0.04 0.13 -0.02 -0.04 2.98 3.02 1v8fB1 TYR 199 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.10 1v8fB1 TYR 199 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 1v8fB1 ARG 200 H 0.00 0.44 -0.36 -0.55 8.46 7.99 1v8fB1 ARG 200 HA -0.18 0.01 0.37 -0.75 4.34 3.78 1v8fB1 ARG 200 HB2 -0.02 0.10 0.04 -0.04 1.90 1.98 1v8fB1 ARG 200 HB3 -0.06 0.12 0.11 -0.04 1.80 1.93 1v8fB1 ARG 200 HG2 -0.06 -0.04 -0.20 -0.04 1.67 1.34 1v8fB1 ARG 200 HG3 -0.05 -0.04 -0.01 -0.04 1.67 1.53 1v8fB1 ARG 200 HD2 -0.03 0.06 -0.05 -0.04 3.22 3.16 1v8fB1 ARG 200 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1v8fB1 ALA 201 H -0.09 0.65 -0.15 -0.55 8.40 8.26 1v8fB1 ALA 201 HA -0.06 0.02 0.45 -0.75 4.34 3.99 1v8fB1 ALA 201 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 1v8fB1 LEU 202 H -0.09 0.52 -0.21 -0.55 8.37 8.04 1v8fB1 LEU 202 HA -0.05 -0.03 0.32 -0.75 4.35 3.85 1v8fB1 LEU 202 HB2 -0.09 0.15 0.05 -0.04 1.64 1.71 1v8fB1 LEU 202 HB3 -0.04 -0.06 -0.11 -0.04 1.64 1.39 1v8fB1 LEU 202 HG -0.02 0.17 -0.11 -0.04 1.64 1.63 1v8fB1 LEU 202 HD13 0.06 -0.03 -0.39 -0.04 0.93 0.53 1v8fB1 LEU 202 HD23 -0.02 -0.01 -0.27 -0.04 0.89 0.55 1v8fB1 LEU 203 H -0.28 0.62 -0.20 -0.55 8.37 7.97 1v8fB1 LEU 203 HA -0.18 -0.00 0.41 -0.75 4.35 3.83 1v8fB1 LEU 203 HB2 -0.27 0.15 0.12 -0.04 1.64 1.60 1v8fB1 LEU 203 HB3 -0.21 -0.06 0.00 -0.04 1.64 1.33 1v8fB1 LEU 203 HG -1.13 0.26 0.04 -0.04 1.64 0.77 1v8fB1 LEU 203 HD13 -0.47 -0.02 -0.06 -0.04 0.93 0.34 1v8fB1 LEU 203 HD23 -0.31 -0.03 -0.03 -0.04 0.89 0.48 1v8fB1 ALA 204 H -0.10 0.53 -0.26 -0.55 8.40 8.02 1v8fB1 ALA 204 HA -0.05 -0.00 0.39 -0.75 4.34 3.93 1v8fB1 ALA 204 HB3 -0.04 0.05 0.01 -0.04 1.41 1.39 1v8fB1 MET 205 H -0.03 0.45 -0.27 -0.55 8.47 8.07 1v8fB1 MET 205 HA 0.06 0.03 0.53 -0.75 4.52 4.38 1v8fB1 MET 205 HB2 0.03 0.14 0.11 -0.04 2.15 2.38 1v8fB1 MET 205 HB3 0.11 -0.13 -0.07 -0.04 2.03 1.91 1v8fB1 MET 205 HG2 0.03 0.19 0.00 -0.04 2.63 2.81 1v8fB1 MET 205 HG3 -0.00 0.26 0.02 -0.04 2.56 2.80 1v8fB1 MET 205 HE3 -0.00 0.00 -0.08 -0.04 2.10 1.98 1v8fB1 ARG 206 H -0.03 0.54 -0.05 -0.55 8.46 8.37 1v8fB1 ARG 206 HA -0.04 0.06 0.45 -0.75 4.34 4.06 1v8fB1 ARG 206 HB2 -0.04 -0.01 0.11 -0.04 1.90 1.92 1v8fB1 ARG 206 HB3 -0.07 0.07 0.14 -0.04 1.80 1.90 1v8fB1 ARG 206 HG2 -0.08 -0.03 -0.17 -0.04 1.67 1.36 1v8fB1 ARG 206 HG3 -0.09 0.11 0.12 -0.04 1.67 1.77 1v8fB1 ARG 206 HD2 -0.06 -0.05 -0.02 -0.04 3.22 3.04 1v8fB1 ARG 206 HD3 -0.05 0.15 0.06 -0.04 3.22 3.35 1v8fB1 GLU 207 H -0.04 0.55 -0.34 -0.55 8.60 8.22 1v8fB1 GLU 207 HA -0.05 0.02 0.41 -0.75 4.29 3.91 1v8fB1 GLU 207 HB2 -0.05 0.07 0.10 -0.04 2.09 2.17 1v8fB1 GLU 207 HB3 -0.03 0.15 0.16 -0.04 1.99 2.23 1v8fB1 GLU 207 HG2 -0.02 -0.03 -0.18 -0.04 2.34 2.07 1v8fB1 GLU 207 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.24 1v8fB1 VAL 208 H 0.01 0.49 -0.10 -0.55 8.24 8.09 1v8fB1 VAL 208 HA 0.02 0.01 0.38 -0.75 4.13 3.78 1v8fB1 VAL 208 HB 0.11 0.10 0.13 -0.04 2.12 2.42 1v8fB1 VAL 208 HG13 0.11 -0.04 -0.27 -0.04 0.97 0.72 1v8fB1 VAL 208 HG23 0.04 0.10 0.07 -0.04 0.95 1.11 1v8fB1 ALA 209 H -0.01 0.60 -0.16 -0.55 8.40 8.28 1v8fB1 ALA 209 HA -0.26 0.03 0.31 -0.75 4.34 3.66 1v8fB1 ALA 209 HB3 -0.56 0.02 0.07 -0.04 1.41 0.90 1v8fB1 GLY 210 H -0.11 0.48 -0.28 -0.55 8.43 7.97 1v8fB1 GLY 210 HA2 -0.15 0.06 0.52 -0.51 4.01 3.93 1v8fB1 GLY 210 HA3 -0.10 0.02 0.34 -0.51 4.01 3.76 1v8fB1 GLN 211 H -0.05 0.41 -0.17 -0.55 8.47 8.12 1v8fB1 GLN 211 HA -0.03 0.07 0.58 -0.75 4.36 4.23 1v8fB1 GLN 211 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.22 1v8fB1 GLN 211 HB3 -0.00 -0.08 0.15 -0.04 2.02 2.04 1v8fB1 GLN 211 HG2 -0.02 -0.05 0.00 -0.04 2.40 2.29 1v8fB1 GLN 211 HG3 -0.03 0.43 0.08 -0.04 2.39 2.83 1v8fB1 GLN 211 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 1v8fB1 GLN 211 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.61 1v8fB1 GLY 212 H -0.05 0.32 -0.57 -0.55 8.43 7.58 1v8fB1 GLY 212 HA2 -0.01 0.03 0.27 -0.51 4.01 3.80 1v8fB1 GLY 212 HA3 0.01 0.07 0.66 -0.51 4.01 4.25 1v8fB1 GLY 213 H 0.05 0.55 -0.04 -0.55 8.43 8.44 1v8fB1 GLY 213 HA2 0.10 0.02 0.40 -0.51 4.01 4.02 1v8fB1 GLY 213 HA3 0.13 -0.02 0.19 -0.51 4.01 3.79 1v8fB1 SER 214 H 0.13 0.03 0.14 -0.55 8.46 8.21 1v8fB1 SER 214 HA 0.30 0.23 0.58 -0.75 4.49 4.85 1v8fB1 SER 214 HB2 -0.03 -0.02 0.17 -0.04 3.95 4.04 1v8fB1 SER 214 HB3 0.06 0.15 0.13 -0.04 3.93 4.23 1v8fB1 VAL 215 H -0.45 0.21 0.12 -0.55 8.24 7.57 1v8fB1 VAL 215 HA -0.86 0.12 0.32 -0.75 4.13 2.97 1v8fB1 VAL 215 HB -0.47 0.03 0.03 -0.04 2.12 1.67 1v8fB1 VAL 215 HG13 -0.41 0.05 -0.13 -0.04 0.97 0.44 1v8fB1 VAL 215 HG23 -1.64 0.00 -0.17 -0.04 0.95 -0.90 1v8fB1 ALA 216 H -0.14 0.12 -0.11 -0.55 8.40 7.72 1v8fB1 ALA 216 HA -0.06 0.11 0.38 -0.75 4.34 4.01 1v8fB1 ALA 216 HB3 -0.04 0.03 0.06 -0.04 1.41 1.41 1v8fB1 GLU 217 H 0.02 0.03 -0.30 -0.55 8.60 7.80 1v8fB1 GLU 217 HA 0.03 0.06 0.39 -0.75 4.29 4.02 1v8fB1 GLU 217 HB2 0.09 0.03 0.10 -0.04 2.09 2.27 1v8fB1 GLU 217 HB3 0.06 0.07 0.00 -0.04 1.99 2.08 1v8fB1 GLU 217 HG2 0.03 0.07 0.04 -0.04 2.34 2.44 1v8fB1 GLU 217 HG3 0.03 -0.06 0.04 -0.04 2.34 2.30 1v8fB1 ALA 218 H 0.11 0.47 -0.35 -0.55 8.40 8.08 1v8fB1 ALA 218 HA 0.11 0.05 0.46 -0.75 4.34 4.20 1v8fB1 ALA 218 HB3 0.30 0.04 0.05 -0.04 1.41 1.75 1v8fB1 LEU 219 H 0.01 0.52 -0.09 -0.55 8.37 8.25 1v8fB1 LEU 219 HA 0.01 0.01 0.34 -0.75 4.35 3.96 1v8fB1 LEU 219 HB2 -0.02 0.13 0.20 -0.04 1.64 1.91 1v8fB1 LEU 219 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 1v8fB1 LEU 219 HG -0.03 -0.00 0.03 -0.04 1.64 1.60 1v8fB1 LEU 219 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.78 1v8fB1 LEU 219 HD23 -0.09 -0.03 -0.05 -0.04 0.89 0.67 1v8fB1 ARG 220 H 0.01 0.47 -0.22 -0.55 8.46 8.17 1v8fB1 ARG 220 HA 0.01 0.01 0.40 -0.75 4.34 4.01 1v8fB1 ARG 220 HB2 0.02 0.15 0.15 -0.04 1.90 2.18 1v8fB1 ARG 220 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.74 1v8fB1 ARG 220 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 1v8fB1 ARG 220 HG3 0.01 0.14 -0.00 -0.04 1.67 1.77 1v8fB1 ARG 220 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1v8fB1 ARG 220 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 1v8fB1 ALA 221 H 0.02 0.49 -0.15 -0.55 8.40 8.22 1v8fB1 ALA 221 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 1v8fB1 ALA 221 HB3 0.02 0.04 0.04 -0.04 1.41 1.46 1v8fB1 GLY 222 H 0.01 0.43 -0.35 -0.55 8.43 7.98 1v8fB1 GLY 222 HA2 -0.02 0.06 0.49 -0.51 4.01 4.04 1v8fB1 GLY 222 HA3 -0.00 0.03 0.26 -0.51 4.01 3.78 1v8fB1 GLU 223 H 0.01 0.62 -0.04 -0.55 8.60 8.64 1v8fB1 GLU 223 HA 0.02 -0.01 0.41 -0.75 4.29 3.95 1v8fB1 GLU 223 HB2 0.01 0.10 0.18 -0.04 2.09 2.35 1v8fB1 GLU 223 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 1v8fB1 GLU 223 HG2 0.02 0.38 0.09 -0.04 2.34 2.78 1v8fB1 GLU 223 HG3 0.02 -0.08 -0.04 -0.04 2.34 2.20 1v8fB1 GLU 224 H 0.01 0.62 -0.11 -0.55 8.60 8.57 1v8fB1 GLU 224 HA 0.01 -0.01 0.36 -0.75 4.29 3.90 1v8fB1 GLU 224 HB2 0.00 0.15 0.11 -0.04 2.09 2.31 1v8fB1 GLU 224 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 1v8fB1 GLU 224 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 1v8fB1 GLU 224 HG3 0.01 0.22 0.04 -0.04 2.34 2.57 1v8fB1 ALA 225 H -0.01 0.41 -0.27 -0.55 8.40 7.98 1v8fB1 ALA 225 HA -0.02 0.00 0.36 -0.75 4.34 3.94 1v8fB1 ALA 225 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 1v8fB1 LEU 226 H -0.01 0.42 -0.18 -0.55 8.37 8.05 1v8fB1 LEU 226 HA -0.06 0.01 0.41 -0.75 4.35 3.95 1v8fB1 LEU 226 HB2 0.03 0.13 0.14 -0.04 1.64 1.90 1v8fB1 LEU 226 HB3 0.10 -0.02 -0.02 -0.04 1.64 1.66 1v8fB1 LEU 226 HG -0.03 0.18 0.05 -0.04 1.64 1.80 1v8fB1 LEU 226 HD13 0.09 -0.03 -0.04 -0.04 0.93 0.90 1v8fB1 LEU 226 HD23 -0.26 -0.02 -0.12 -0.04 0.89 0.45 1v8fB1 ARG 227 H 0.02 0.55 -0.12 -0.55 8.46 8.35 1v8fB1 ARG 227 HA 0.04 0.01 0.31 -0.75 4.34 3.94 1v8fB1 ARG 227 HB2 0.02 0.03 0.07 -0.04 1.90 1.98 1v8fB1 ARG 227 HB3 0.01 0.12 0.08 -0.04 1.80 1.98 1v8fB1 ARG 227 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.58 1v8fB1 ARG 227 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 1v8fB1 ARG 227 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 1v8fB1 ARG 227 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1v8fB1 ALA 228 H 0.01 0.38 -0.52 -0.55 8.40 7.72 1v8fB1 ALA 228 HA 0.02 -0.00 0.43 -0.75 4.34 4.03 1v8fB1 ALA 228 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 1v8fB1 VAL 229 H 0.04 0.58 -0.56 -0.55 8.24 7.75 1v8fB1 VAL 229 HA 0.07 0.12 0.89 -0.75 4.13 4.46 1v8fB1 VAL 229 HB 0.05 0.07 0.22 -0.04 2.12 2.42 1v8fB1 VAL 229 HG13 0.22 -0.06 0.03 -0.04 0.97 1.12 1v8fB1 VAL 229 HG23 0.04 0.02 -0.13 -0.04 0.95 0.83 1v8fB1 PRO 230 HA 0.04 0.16 0.40 -0.51 4.44 4.52 1v8fB1 PRO 230 HB2 0.03 -0.02 -0.01 -0.04 2.28 2.24 1v8fB1 PRO 230 HB3 0.03 0.07 0.10 -0.04 2.02 2.18 1v8fB1 PRO 230 HG2 0.05 -0.06 0.01 -0.04 2.03 1.99 1v8fB1 PRO 230 HG3 0.03 0.03 0.03 -0.04 2.03 2.08 1v8fB1 PRO 230 HD2 0.05 0.14 0.06 -0.04 3.68 3.89 1v8fB1 PRO 230 HD3 0.04 0.32 -0.11 -0.04 3.65 3.85 1v8fB1 GLU 231 H 0.11 0.07 -0.40 -0.55 8.60 7.83 1v8fB1 GLU 231 HA 0.07 0.05 0.40 -0.75 4.29 4.06 1v8fB1 GLU 231 HB2 0.34 0.01 -0.02 -0.04 2.09 2.38 1v8fB1 GLU 231 HB3 0.30 -0.06 0.07 -0.04 1.99 2.25 1v8fB1 GLU 231 HG2 0.14 -0.03 0.01 -0.04 2.34 2.42 1v8fB1 GLU 231 HG3 0.10 0.01 0.02 -0.04 2.34 2.43 1v8fB1 PHE 232 H 0.10 0.48 -0.32 -0.55 8.34 8.04 1v8fB1 PHE 232 HA -0.79 0.06 0.54 -0.75 4.62 3.68 1v8fB1 PHE 232 HB2 -0.58 -0.10 -0.03 -0.04 3.15 2.40 1v8fB1 PHE 232 HB3 -0.19 0.29 0.17 -0.04 3.06 3.28 1v8fB1 PHE 232 HD2 -0.61 0.02 -0.19 -0.04 7.28 6.46 1v8fB1 PHE 232 HE2 -0.12 -0.01 -0.21 -0.04 7.38 7.00 1v8fB1 PHE 232 HZ -0.14 -0.08 -0.51 -0.04 7.32 6.56 1v8fB1 ARG 233 H -0.58 0.62 0.28 -0.55 8.46 8.23 1v8fB1 ARG 233 HA -0.23 0.13 0.70 -0.75 4.34 4.18 1v8fB1 ARG 233 HB2 -0.29 -0.04 0.29 -0.04 1.90 1.82 1v8fB1 ARG 233 HB3 -0.19 0.01 0.05 -0.04 1.80 1.63 1v8fB1 ARG 233 HG2 -0.11 0.03 -0.02 -0.04 1.67 1.53 1v8fB1 ARG 233 HG3 -0.15 0.14 0.08 -0.04 1.67 1.70 1v8fB1 ARG 233 HD2 -0.09 -0.02 0.01 -0.04 3.22 3.07 1v8fB1 ARG 233 HD3 -0.08 -0.02 0.01 -0.04 3.22 3.08 1v8fB1 LYS 234 H -0.19 0.22 0.15 -0.55 8.42 8.04 1v8fB1 LYS 234 HA -0.41 0.03 0.57 -0.75 4.32 3.76 1v8fB1 LYS 234 HB2 0.11 0.04 0.05 -0.04 1.87 2.03 1v8fB1 LYS 234 HB3 -0.01 0.00 0.06 -0.04 1.79 1.81 1v8fB1 LYS 234 HG2 0.02 -0.03 -0.48 -0.04 1.46 0.93 1v8fB1 LYS 234 HG3 0.08 0.06 -0.00 -0.04 1.46 1.56 1v8fB1 LYS 234 HD2 0.08 -0.08 -0.29 -0.04 1.69 1.35 1v8fB1 LYS 234 HD3 0.08 0.02 -0.09 -0.04 1.68 1.66 1v8fB1 LYS 234 HE2 0.04 0.03 -0.08 -0.04 2.99 2.95 1v8fB1 LYS 234 HE3 0.07 0.02 -0.21 -0.04 2.99 2.82 1v8fB1 ASP 235 H -0.19 0.69 0.48 -0.55 8.40 8.84 1v8fB1 ASP 235 HA -0.01 0.16 0.75 -0.75 4.63 4.77 1v8fB1 ASP 235 HB2 -0.24 -0.07 -0.05 -0.04 2.71 2.32 1v8fB1 ASP 235 HB3 0.14 -0.04 -0.07 -0.04 2.70 2.70 1v8fB1 TYR 236 H -0.24 0.32 0.32 -0.55 8.29 8.14 1v8fB1 TYR 236 HA 0.12 0.15 0.48 -0.75 4.56 4.56 1v8fB1 TYR 236 HB2 0.32 -0.03 0.02 -0.04 3.06 3.32 1v8fB1 TYR 236 HB3 0.31 0.17 -0.13 -0.04 2.98 3.30 1v8fB1 TYR 236 HD2 0.03 0.11 -0.40 -0.04 7.15 6.85 1v8fB1 TYR 236 HE2 0.04 0.02 -0.31 -0.04 6.85 6.55 1v8fB1 LEU 237 H 0.21 0.28 0.10 -0.55 8.37 8.41 1v8fB1 LEU 237 HA 0.04 0.30 0.88 -0.75 4.35 4.82 1v8fB1 LEU 237 HB2 0.04 0.04 -0.01 -0.04 1.64 1.67 1v8fB1 LEU 237 HB3 0.06 -0.03 0.09 -0.04 1.64 1.72 1v8fB1 LEU 237 HG 0.01 -0.03 -0.28 -0.04 1.64 1.29 1v8fB1 LEU 237 HD13 -0.01 0.05 -0.01 -0.04 0.93 0.92 1v8fB1 LEU 237 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.68 1v8fB1 ALA 238 H -0.10 0.59 0.36 -0.55 8.40 8.70 1v8fB1 ALA 238 HA -0.06 0.14 0.72 -0.75 4.34 4.38 1v8fB1 ALA 238 HB3 -0.39 0.01 -0.09 -0.04 1.41 0.89 1v8fB1 ILE 239 H -0.09 0.23 0.15 -0.55 8.25 7.99 1v8fB1 ILE 239 HA -0.05 0.27 0.80 -0.75 4.18 4.45 1v8fB1 ILE 239 HB -0.15 -0.03 0.15 -0.04 1.89 1.81 1v8fB1 ILE 239 HG12 0.05 0.05 -0.12 -0.04 1.49 1.44 1v8fB1 ILE 239 HG13 -0.03 -0.06 -0.28 -0.04 1.21 0.80 1v8fB1 ILE 239 HG23 -0.07 -0.01 -0.21 -0.04 0.93 0.60 1v8fB1 ILE 239 HD13 0.06 0.02 -0.09 -0.04 0.88 0.82 1v8fB1 VAL 240 H -0.07 0.80 0.22 -0.55 8.24 8.64 1v8fB1 VAL 240 HA 0.04 0.20 0.99 -0.75 4.13 4.61 1v8fB1 VAL 240 HB 0.16 -0.13 -0.43 -0.04 2.12 1.67 1v8fB1 VAL 240 HG13 -0.13 -0.02 -0.45 -0.04 0.97 0.33 1v8fB1 VAL 240 HG23 -0.05 0.06 -0.19 -0.04 0.95 0.72 1v8fB1 HIS 241 H 0.20 0.53 0.11 -0.55 8.41 8.70 1v8fB1 HIS 241 HA 0.07 0.15 0.45 -0.75 4.63 4.55 1v8fB1 HIS 241 HB2 0.05 0.17 0.12 -0.04 3.26 3.56 1v8fB1 HIS 241 HB3 0.07 -0.31 0.18 -0.04 3.20 3.10 1v8fB1 HIS 241 HD2 0.04 0.05 0.02 -0.04 6.97 7.03 1v8fB1 HIS 241 HE1 0.05 0.11 0.00 -0.04 7.75 7.86 1v8fB1 PRO 242 HA 0.21 0.09 0.37 -0.51 4.44 4.60 1v8fB1 PRO 242 HB2 0.10 0.02 0.02 -0.04 2.28 2.37 1v8fB1 PRO 242 HB3 0.03 0.35 0.13 -0.04 2.02 2.49 1v8fB1 PRO 242 HG2 -0.24 -0.05 0.03 -0.04 2.03 1.73 1v8fB1 PRO 242 HG3 -0.12 0.25 0.05 -0.04 2.03 2.16 1v8fB1 PRO 242 HD2 -0.97 -0.00 0.16 -0.04 3.68 2.82 1v8fB1 PRO 242 HD3 -0.16 0.16 -0.10 -0.04 3.65 3.51 1v8fB1 GLU 243 H 0.68 -0.08 -0.33 -0.55 8.60 8.32 1v8fB1 GLU 243 HA 0.13 0.31 0.98 -0.75 4.29 4.95 1v8fB1 GLU 243 HB2 0.25 -0.06 0.01 -0.04 2.09 2.25 1v8fB1 GLU 243 HB3 0.10 0.06 0.01 -0.04 1.99 2.12 1v8fB1 GLU 243 HG2 0.11 0.10 -0.14 -0.04 2.34 2.37 1v8fB1 GLU 243 HG3 0.20 -0.08 -0.15 -0.04 2.34 2.27 1v8fB1 THR 244 H 0.34 -0.08 -0.02 -0.55 8.28 7.98 1v8fB1 THR 244 HA 0.03 0.28 0.77 -0.75 4.39 4.72 1v8fB1 THR 244 HB -0.04 0.04 0.07 -0.04 4.32 4.35 1v8fB1 THR 244 HG23 -0.21 0.01 -0.05 -0.04 1.22 0.93 1v8fB1 LEU 245 H 0.24 0.35 -0.08 -0.55 8.37 8.32 1v8fB1 LEU 245 HA 0.23 0.11 0.17 -0.75 4.35 4.10 1v8fB1 LEU 245 HB2 0.23 0.25 -0.07 -0.04 1.64 2.01 1v8fB1 LEU 245 HB3 0.53 -0.09 0.08 -0.04 1.64 2.12 1v8fB1 LEU 245 HG 0.14 0.06 -0.44 -0.04 1.64 1.36 1v8fB1 LEU 245 HD13 0.19 -0.01 -0.07 -0.04 0.93 0.99 1v8fB1 LEU 245 HD23 0.27 0.02 -0.16 -0.04 0.89 0.98 1v8fB1 LEU 246 H 0.16 -0.09 -0.34 -0.55 8.37 7.56 1v8fB1 LEU 246 HA 0.18 0.19 0.59 -0.75 4.35 4.55 1v8fB1 LEU 246 HB2 0.06 -0.13 0.04 -0.04 1.64 1.56 1v8fB1 LEU 246 HB3 0.06 0.15 0.00 -0.04 1.64 1.81 1v8fB1 LEU 246 HG 0.01 -0.00 -0.09 -0.04 1.64 1.52 1v8fB1 LEU 246 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.86 1v8fB1 LEU 246 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 1v8fB1 PRO 247 HA 0.12 0.12 0.45 -0.51 4.44 4.61 1v8fB1 PRO 247 HB2 0.08 0.00 0.03 -0.04 2.28 2.35 1v8fB1 PRO 247 HB3 0.12 0.04 0.09 -0.04 2.02 2.23 1v8fB1 PRO 247 HG2 0.19 0.04 0.08 -0.04 2.03 2.29 1v8fB1 PRO 247 HG3 0.58 0.03 0.05 -0.04 2.03 2.66 1v8fB1 PRO 247 HD2 0.10 0.08 0.20 -0.04 3.68 4.01 1v8fB1 PRO 247 HD3 0.28 0.20 0.24 -0.04 3.65 4.33 1v8fB1 LEU 248 H -0.03 0.50 0.35 -0.55 8.37 8.64 1v8fB1 LEU 248 HA -0.00 0.11 0.78 -0.75 4.35 4.49 1v8fB1 LEU 248 HB2 -0.18 0.01 0.02 -0.04 1.64 1.44 1v8fB1 LEU 248 HB3 -0.15 0.12 -0.04 -0.04 1.64 1.52 1v8fB1 LEU 248 HG 0.02 -0.08 -0.28 -0.04 1.64 1.26 1v8fB1 LEU 248 HD13 -0.01 0.02 -0.14 -0.04 0.93 0.76 1v8fB1 LEU 248 HD23 0.09 0.02 -0.05 -0.04 0.89 0.91 1v8fB1 SER 249 H -0.05 0.16 0.21 -0.55 8.46 8.23 1v8fB1 SER 249 HA -0.09 0.13 0.66 -0.75 4.49 4.44 1v8fB1 SER 249 HB2 -0.04 -0.00 0.10 -0.04 3.95 3.97 1v8fB1 SER 249 HB3 -0.05 -0.00 0.08 -0.04 3.93 3.92 1v8fB1 ASP 250 H -0.13 0.17 0.07 -0.55 8.40 7.97 1v8fB1 ASP 250 HA -0.33 0.04 0.52 -0.75 4.63 4.10 1v8fB1 ASP 250 HB2 -0.08 0.06 -0.22 -0.04 2.71 2.43 1v8fB1 ASP 250 HB3 -0.05 0.04 -0.07 -0.04 2.70 2.58 1v8fB1 TRP 251 H -0.21 0.12 0.11 -0.55 7.97 7.44 1v8fB1 TRP 251 HA -0.20 0.03 0.39 -0.75 4.62 4.09 1v8fB1 TRP 251 HB2 -0.56 0.02 0.05 -0.04 3.23 2.70 1v8fB1 TRP 251 HB3 -1.15 0.03 -0.04 -0.04 3.23 2.03 1v8fB1 TRP 251 HD1 -0.20 0.01 0.04 -0.04 7.22 7.03 1v8fB1 TRP 251 HE1 -0.06 0.33 0.09 -0.04 10.20 10.52 1v8fB1 TRP 251 HE3 -0.14 -0.03 -0.04 -0.04 7.59 7.34 1v8fB1 TRP 251 HZ2 -0.02 0.10 -0.48 -0.04 7.44 7.01 1v8fB1 TRP 251 HZ3 0.00 -0.04 -0.17 -0.04 7.13 6.88 1v8fB1 TRP 251 HH2 -0.01 0.02 -0.13 -0.04 7.19 7.03 1v8fB1 VAL 252 H 0.17 0.26 0.21 -0.55 8.24 8.32 1v8fB1 VAL 252 HA 0.09 0.15 0.67 -0.75 4.13 4.28 1v8fB1 VAL 252 HB 0.03 0.04 0.07 -0.04 2.12 2.22 1v8fB1 VAL 252 HG13 0.08 0.03 -0.19 -0.04 0.97 0.85 1v8fB1 VAL 252 HG23 -0.07 -0.00 -0.13 -0.04 0.95 0.71 1v8fB1 ALA 253 H 0.14 0.15 0.10 -0.55 8.40 8.24 1v8fB1 ALA 253 HA 0.24 0.02 0.32 -0.75 4.34 4.17 1v8fB1 ALA 253 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 1v8fB1 GLY 254 H 0.09 0.52 0.39 -0.55 8.43 8.89 1v8fB1 GLY 254 HA2 0.02 0.00 0.42 -0.51 4.01 3.95 1v8fB1 GLY 254 HA3 0.02 0.08 0.68 -0.51 4.01 4.28 1v8fB1 ALA 255 H 0.18 0.36 0.03 -0.55 8.40 8.42 1v8fB1 ALA 255 HA 0.06 0.09 0.41 -0.75 4.34 4.15 1v8fB1 ALA 255 HB3 0.34 -0.05 0.10 -0.04 1.41 1.75 1v8fB1 ARG 256 H 0.00 0.66 0.31 -0.55 8.46 8.88 1v8fB1 ARG 256 HA -0.08 0.17 1.15 -0.75 4.34 4.83 1v8fB1 ARG 256 HB2 -0.18 0.11 0.01 -0.04 1.90 1.80 1v8fB1 ARG 256 HB3 -0.15 -0.10 -0.01 -0.04 1.80 1.50 1v8fB1 ARG 256 HG2 -0.89 -0.05 -0.12 -0.04 1.67 0.56 1v8fB1 ARG 256 HG3 -0.32 0.08 -0.13 -0.04 1.67 1.26 1v8fB1 ARG 256 HD2 -0.25 0.01 -0.27 -0.04 3.22 2.67 1v8fB1 ARG 256 HD3 -0.55 0.08 -0.07 -0.04 3.22 2.64 1v8fB1 GLY 257 H -0.05 0.75 0.43 -0.55 8.43 9.01 1v8fB1 GLY 257 HA2 -0.05 0.24 1.00 -0.51 4.01 4.70 1v8fB1 GLY 257 HA3 -0.02 0.01 0.41 -0.51 4.01 3.90 1v8fB1 ILE 258 H -0.12 0.67 0.44 -0.55 8.25 8.69 1v8fB1 ILE 258 HA -0.02 0.24 1.19 -0.75 4.18 4.83 1v8fB1 ILE 258 HB 0.06 -0.01 0.05 -0.04 1.89 1.95 1v8fB1 ILE 258 HG12 -0.44 0.08 -0.00 -0.04 1.49 1.09 1v8fB1 ILE 258 HG13 -0.28 -0.08 -0.09 -0.04 1.21 0.71 1v8fB1 ILE 258 HG23 -0.13 0.00 -0.27 -0.04 0.93 0.49 1v8fB1 ILE 258 HD13 -1.40 -0.01 -0.12 -0.04 0.88 -0.69 1v8fB1 VAL 259 H 0.03 0.69 0.46 -0.55 8.24 8.87 1v8fB1 VAL 259 HA -0.09 0.30 0.92 -0.75 4.13 4.50 1v8fB1 VAL 259 HB -0.03 0.00 -0.15 -0.04 2.12 1.91 1v8fB1 VAL 259 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.79 1v8fB1 VAL 259 HG23 0.00 0.03 0.07 -0.04 0.95 1.01 1v8fB1 ALA 260 H -0.30 0.54 0.44 -0.55 8.40 8.54 1v8fB1 ALA 260 HA -0.04 0.29 0.92 -0.75 4.34 4.75 1v8fB1 ALA 260 HB3 -0.57 -0.01 0.02 -0.04 1.41 0.81 1v8fB1 GLY 261 H -0.02 0.65 0.46 -0.55 8.43 8.97 1v8fB1 GLY 261 HA2 -0.37 0.09 0.54 -0.51 4.01 3.76 1v8fB1 GLY 261 HA3 -1.11 0.05 0.37 -0.51 4.01 2.82 1v8fB1 ARG 262 H -0.72 0.55 0.32 -0.55 8.46 8.05 1v8fB1 ARG 262 HA -0.11 0.04 1.03 -0.75 4.34 4.55 1v8fB1 ARG 262 HB2 -0.02 0.11 -0.06 -0.04 1.90 1.89 1v8fB1 ARG 262 HB3 -0.10 -0.07 -0.24 -0.04 1.80 1.35 1v8fB1 ARG 262 HG2 -0.19 -0.00 0.08 -0.04 1.67 1.51 1v8fB1 ARG 262 HG3 -0.10 0.07 -0.23 -0.04 1.67 1.37 1v8fB1 ARG 262 HD2 -0.05 -0.00 -0.07 -0.04 3.22 3.06 1v8fB1 ARG 262 HD3 -0.03 0.01 -0.10 -0.04 3.22 3.06 1v8fB1 PHE 263 H 0.21 0.61 0.37 -0.55 8.34 8.98 1v8fB1 PHE 263 HA 0.02 0.34 0.81 -0.75 4.62 5.03 1v8fB1 PHE 263 HB2 0.07 -0.03 0.10 -0.04 3.15 3.25 1v8fB1 PHE 263 HB3 0.05 -0.05 0.15 -0.04 3.06 3.17 1v8fB1 PHE 263 HD2 0.12 0.04 -0.07 -0.04 7.28 7.32 1v8fB1 PHE 263 HE2 0.14 -0.02 -0.13 -0.04 7.38 7.32 1v8fB1 PHE 263 HZ 0.06 0.11 -0.32 -0.04 7.32 7.13 1v8fB1 PRO 264 HA 0.04 0.12 0.42 -0.51 4.44 4.52 1v8fB1 PRO 264 HB2 0.06 -0.06 0.12 -0.04 2.28 2.36 1v8fB1 PRO 264 HB3 0.04 0.05 0.10 -0.04 2.02 2.16 1v8fB1 PRO 264 HG2 0.08 0.01 0.12 -0.04 2.03 2.19 1v8fB1 PRO 264 HG3 0.05 0.10 0.12 -0.04 2.03 2.27 1v8fB1 PRO 264 HD2 0.23 -0.01 0.23 -0.04 3.68 4.09 1v8fB1 PRO 264 HD3 0.18 0.32 0.29 -0.04 3.65 4.40 1v8fB1 GLU 265 H 0.10 0.01 -0.18 -0.55 8.60 7.99 1v8fB1 GLU 265 HA -0.00 0.27 0.84 -0.75 4.29 4.64 1v8fB1 GLU 265 HB2 -0.02 0.08 0.13 -0.04 2.09 2.23 1v8fB1 GLU 265 HB3 0.01 -0.05 0.03 -0.04 1.99 1.93 1v8fB1 GLU 265 HG2 0.08 0.00 -0.43 -0.04 2.34 1.95 1v8fB1 GLU 265 HG3 0.03 0.21 -0.03 -0.04 2.34 2.51 1v8fB1 ALA 266 H 0.15 0.32 -0.26 -0.55 8.40 8.06 1v8fB1 ALA 266 HA 0.17 0.08 0.42 -0.75 4.34 4.26 1v8fB1 ALA 266 HB3 0.27 0.04 -0.12 -0.04 1.41 1.57 1v8fB1 ARG 267 H 0.16 0.17 0.18 -0.55 8.46 8.41 1v8fB1 ARG 267 HA 0.06 0.18 1.10 -0.75 4.34 4.92 1v8fB1 ARG 267 HB2 0.03 0.03 0.04 -0.04 1.90 1.96 1v8fB1 ARG 267 HB3 0.06 -0.06 0.13 -0.04 1.80 1.89 1v8fB1 ARG 267 HG2 0.02 -0.08 -0.15 -0.04 1.67 1.41 1v8fB1 ARG 267 HG3 -0.03 0.30 0.06 -0.04 1.67 1.97 1v8fB1 ARG 267 HD2 -0.02 0.04 -0.07 -0.04 3.22 3.13 1v8fB1 ARG 267 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.09 1v8fB1 LEU 268 H 0.12 0.65 0.41 -0.55 8.37 9.00 1v8fB1 LEU 268 HA 0.11 0.15 1.01 -0.75 4.35 4.86 1v8fB1 LEU 268 HB2 0.29 -0.02 -0.01 -0.04 1.64 1.86 1v8fB1 LEU 268 HB3 0.14 0.02 0.02 -0.04 1.64 1.78 1v8fB1 LEU 268 HG 0.31 -0.02 -0.39 -0.04 1.64 1.50 1v8fB1 LEU 268 HD13 0.33 -0.00 -0.08 -0.04 0.93 1.14 1v8fB1 LEU 268 HD23 0.11 0.05 -0.15 -0.04 0.89 0.86 1v8fB1 ILE 269 H 0.08 0.25 0.26 -0.55 8.25 8.29 1v8fB1 ILE 269 HA 0.04 0.26 1.07 -0.75 4.18 4.80 1v8fB1 ILE 269 HB 0.10 0.05 0.21 -0.04 1.89 2.22 1v8fB1 ILE 269 HG12 0.08 -0.07 0.06 -0.04 1.49 1.52 1v8fB1 ILE 269 HG13 0.09 0.08 -0.25 -0.04 1.21 1.10 1v8fB1 ILE 269 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.76 1v8fB1 ILE 269 HD13 0.13 -0.03 -0.01 -0.04 0.88 0.93 1v8fB1 ASP 270 H 0.05 0.69 0.47 -0.55 8.40 9.06 1v8fB1 ASP 270 HA 0.06 0.11 0.68 -0.75 4.63 4.72 1v8fB1 ASP 270 HB2 0.04 -0.02 -0.33 -0.04 2.71 2.36 1v8fB1 ASP 270 HB3 0.04 -0.01 -0.17 -0.04 2.70 2.53 1v8fB1 ASN 271 H 0.05 0.30 0.31 -0.55 8.53 8.64 1v8fB1 ASN 271 HA -0.01 0.25 0.80 -0.75 4.76 5.04 1v8fB1 ASN 271 HB2 -0.12 0.10 0.16 -0.04 2.88 2.98 1v8fB1 ASN 271 HB3 0.03 -0.05 -0.09 -0.04 2.79 2.64 1v8fB1 ASN 271 HD21 0.16 0.50 0.19 -0.04 7.03 7.84 1v8fB1 ASN 271 HD22 0.12 -0.00 0.00 -0.04 7.74 7.82 1v8fB1 LEU 272 H -0.08 0.60 0.36 -0.55 8.37 8.71 1v8fB1 LEU 272 HA -0.02 0.05 0.63 -0.75 4.35 4.26 1v8fB1 LEU 272 HB2 0.07 0.09 -0.13 -0.04 1.64 1.63 1v8fB1 LEU 272 HB3 -0.00 -0.06 -0.13 -0.04 1.64 1.41 1v8fB1 LEU 272 HG -0.01 0.25 -0.30 -0.04 1.64 1.53 1v8fB1 LEU 272 HD13 0.07 -0.03 0.07 -0.04 0.93 1.00 1v8fB1 LEU 272 HD23 -0.03 -0.00 -0.18 -0.04 0.89 0.64 1v8fB1 GLU 273 H -0.03 0.14 0.15 -0.55 8.60 8.31 1v8fB1 GLU 273 HA -0.05 0.20 0.66 -0.75 4.29 4.34 1v8fB1 GLU 273 HB2 -0.04 0.00 0.11 -0.04 2.09 2.13 1v8fB1 GLU 273 HB3 -0.03 -0.02 0.14 -0.04 1.99 2.04 1v8fB1 GLU 273 HG2 -0.03 -0.09 -0.35 -0.04 2.34 1.83 1v8fB1 GLU 273 HG3 -0.00 0.11 -0.03 -0.04 2.34 2.38 1v8fB1 VAL 274 H 0.04 0.65 0.37 -0.55 8.24 8.75 1v8fB1 VAL 274 HA -0.02 0.19 0.85 -0.75 4.13 4.40 1v8fB1 VAL 274 HB 0.11 -0.00 -0.08 -0.04 2.12 2.10 1v8fB1 VAL 274 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 1v8fB1 VAL 274 HG23 0.29 0.01 -0.18 -0.04 0.95 1.02 1v8fB1 TYR 275 H 0.09 0.32 0.13 -0.55 8.29 8.28 1v8fB1 TYR 275 HA -0.24 0.21 0.74 -0.75 4.56 4.52 1v8fB1 TYR 275 HB2 -0.50 0.05 -0.18 -0.04 3.06 2.39 1v8fB1 TYR 275 HB3 0.07 -0.06 0.08 -0.04 2.98 3.03 1v8fB1 TYR 275 HD2 -0.49 0.04 -0.27 -0.04 7.15 6.40 1v8fB1 TYR 275 HE2 -0.21 0.04 -0.10 -0.04 6.85 6.55 1v8fB1 PRO 276 HA -1.83 0.14 0.15 -0.51 4.44 2.39 1v8fB1 PRO 276 HB2 -0.47 0.10 0.05 -0.04 2.28 1.92 1v8fB1 PRO 276 HB3 -0.75 0.01 0.05 -0.04 2.02 1.29 1v8fB1 PRO 276 HG2 -0.22 0.08 0.04 -0.04 2.03 1.89 1v8fB1 PRO 276 HG3 -0.19 0.05 0.08 -0.04 2.03 1.93 1v8fB1 PRO 276 HD2 -0.11 0.15 0.36 -0.04 3.68 4.04 1v8fB1 PRO 276 HD3 -0.12 -0.03 0.25 -0.04 3.65 3.70