============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 7 0.840 36.695 3.569 -0.501 -99.200 -91.000 TRP 25 1.040 59.340 12.004 4.603 -99.200 -91.000 TRP6 25 1.020 59.771 14.287 4.106 -99.200 -91.000 HIS 29 0.900 47.188 10.795 -5.229 -99.200 -91.000 PHE 33 1.000 41.953 4.023 1.246 -99.200 -91.000 PHE 35 1.000 41.465 13.324 6.623 -99.200 -91.000 TYR 37 0.840 37.737 2.230 5.391 -99.200 -91.000 PHE 38 1.000 39.694 7.898 9.070 -99.200 -91.000 PHE 43 1.000 34.856 6.701 12.318 -99.200 -91.000 HIS 44 0.900 27.717 3.936 7.252 -99.200 -91.000 HIS 49 0.900 25.716 14.251 13.998 -99.200 -91.000 PHE 52 1.000 36.001 12.076 8.518 -99.200 -91.000 PHE 60 1.000 40.582 26.515 -3.489 -99.200 -91.000 PHE 71 1.000 36.917 23.421 -4.136 -99.200 -91.000 PHE 84 1.000 38.331 14.789 12.605 -99.200 -91.000 HIS 99 0.900 55.420 17.761 10.775 -99.200 -91.000 TRP 100 1.040 51.646 14.796 5.247 -99.200 -91.000 TRP6 100 1.020 50.167 15.995 3.833 -99.200 -91.000 TYR 105 0.840 34.358 24.627 13.729 -99.200 -91.000 PHE 112 1.000 39.204 26.478 13.124 -99.200 -91.000 PHE 113 1.000 39.801 22.107 20.624 -99.200 -91.000 HIS 114 0.900 48.391 22.398 14.335 -99.200 -91.000 TYR 115 0.840 44.262 16.835 18.578 -99.200 -91.000 HIS 118 0.900 59.322 17.918 15.334 -99.200 -91.000 HIS 125 0.900 52.915 26.226 7.203 -99.200 -91.000 PHE 136 1.000 32.819 29.611 2.168 -99.200 -91.000 PHE 146 1.000 45.272 27.324 15.906 -99.200 -91.000 TYR 158 0.840 59.869 6.639 9.515 -99.200 -91.000 TYR 163 0.840 52.622 9.907 15.594 -99.200 -91.000 PHE 175 1.000 35.706 14.268 18.689 -99.200 -91.000 PHE 176 1.000 31.671 11.504 15.068 -99.200 -91.000 TYR 191 0.840 47.133 2.604 18.015 -99.200 -91.000 TRP 199 1.040 45.092 3.297 8.025 -99.200 -91.000 TRP6 199 1.020 43.064 3.979 7.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xt9A1 ASP 2 HA 0.00 0.02 0.18 -0.75 4.63 4.07 1xt9A1 ASP 2 HB2 -0.00 0.05 0.09 -0.04 2.71 2.81 1xt9A1 ASP 2 HB3 0.00 0.02 0.06 -0.04 2.70 2.75 1xt9A1 PRO 3 HA -0.01 0.07 0.43 -0.51 4.44 4.42 1xt9A1 PRO 3 HB2 -0.01 0.15 -0.02 -0.04 2.28 2.36 1xt9A1 PRO 3 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1xt9A1 PRO 3 HG2 -0.01 -0.10 0.05 -0.04 2.03 1.92 1xt9A1 PRO 3 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 1xt9A1 PRO 3 HD2 -0.01 0.03 0.17 -0.04 3.68 3.84 1xt9A1 PRO 3 HD3 -0.00 0.16 0.16 -0.04 3.65 3.92 1xt9A1 VAL 4 H -0.01 0.15 0.19 -0.55 8.24 8.02 1xt9A1 VAL 4 HA -0.03 0.02 0.64 -0.75 4.13 4.01 1xt9A1 VAL 4 HB -0.01 0.01 0.14 -0.04 2.12 2.22 1xt9A1 VAL 4 HG13 -0.02 0.02 -0.30 -0.04 0.97 0.62 1xt9A1 VAL 4 HG23 -0.01 0.00 -0.00 -0.04 0.95 0.89 1xt9A1 VAL 5 H -0.05 0.59 0.49 -0.55 8.24 8.73 1xt9A1 VAL 5 HA -0.04 0.21 0.88 -0.75 4.13 4.44 1xt9A1 VAL 5 HB -0.07 -0.05 -0.13 -0.04 2.12 1.82 1xt9A1 VAL 5 HG13 -0.08 0.01 -0.24 -0.04 0.97 0.63 1xt9A1 VAL 5 HG23 -0.04 -0.02 -0.16 -0.04 0.95 0.69 1xt9A1 LEU 6 H -0.07 0.37 0.25 -0.55 8.37 8.37 1xt9A1 LEU 6 HA -0.02 0.23 0.75 -0.75 4.35 4.55 1xt9A1 LEU 6 HB2 -0.11 0.16 -0.27 -0.04 1.64 1.38 1xt9A1 LEU 6 HB3 -0.17 -0.15 -0.04 -0.04 1.64 1.23 1xt9A1 LEU 6 HG 0.06 -0.07 -0.55 -0.04 1.64 1.03 1xt9A1 LEU 6 HD13 0.06 0.01 -0.20 -0.04 0.93 0.75 1xt9A1 LEU 6 HD23 -0.31 -0.00 -0.14 -0.04 0.89 0.39 1xt9A1 SER 7 H 0.04 0.33 0.09 -0.55 8.46 8.37 1xt9A1 SER 7 HA 0.04 0.10 0.85 -0.75 4.49 4.73 1xt9A1 SER 7 HB2 0.01 -0.03 0.00 -0.04 3.95 3.89 1xt9A1 SER 7 HB3 0.03 0.03 0.17 -0.04 3.93 4.12 1xt9A1 TYR 8 H 0.18 0.64 0.08 -0.55 8.29 8.63 1xt9A1 TYR 8 HA 0.09 0.19 0.95 -0.75 4.56 5.02 1xt9A1 TYR 8 HB2 0.21 0.01 -0.27 -0.04 3.06 2.97 1xt9A1 TYR 8 HB3 0.33 -0.06 0.05 -0.04 2.98 3.26 1xt9A1 TYR 8 HD2 0.15 -0.00 -0.07 -0.04 7.15 7.19 1xt9A1 TYR 8 HE2 0.08 0.03 -0.23 -0.04 6.85 6.69 1xt9A1 MET 9 H -0.19 0.19 0.04 -0.55 8.47 7.96 1xt9A1 MET 9 HA -0.13 0.06 0.33 -0.75 4.52 4.03 1xt9A1 MET 9 HB2 -0.06 0.05 0.34 -0.04 2.15 2.44 1xt9A1 MET 9 HB3 -0.08 0.02 0.21 -0.04 2.03 2.14 1xt9A1 MET 9 HG2 -1.14 -0.06 -0.35 -0.04 2.63 1.04 1xt9A1 MET 9 HG3 -0.24 0.06 -0.04 -0.04 2.56 2.29 1xt9A1 MET 9 HE3 -0.08 0.01 0.03 -0.04 2.10 2.02 1xt9A1 ASP 10 H 0.03 0.12 0.23 -0.55 8.40 8.23 1xt9A1 ASP 10 HA 0.03 0.22 0.78 -0.75 4.63 4.90 1xt9A1 ASP 10 HB2 0.07 -0.01 0.11 -0.04 2.71 2.83 1xt9A1 ASP 10 HB3 0.06 -0.04 0.13 -0.04 2.70 2.81 1xt9A1 SER 11 H 0.13 0.45 -0.08 -0.55 8.46 8.41 1xt9A1 SER 11 HA 0.07 0.13 0.92 -0.75 4.49 4.86 1xt9A1 SER 11 HB2 0.15 -0.02 -0.02 -0.04 3.95 4.01 1xt9A1 SER 11 HB3 0.15 -0.01 -0.12 -0.04 3.93 3.90 1xt9A1 LEU 12 H -0.10 0.19 0.19 -0.55 8.37 8.10 1xt9A1 LEU 12 HA -0.03 0.23 0.94 -0.75 4.35 4.74 1xt9A1 LEU 12 HB2 -0.05 0.06 -0.10 -0.04 1.64 1.51 1xt9A1 LEU 12 HB3 -0.18 -0.06 0.07 -0.04 1.64 1.42 1xt9A1 LEU 12 HG -0.04 0.01 -0.06 -0.04 1.64 1.51 1xt9A1 LEU 12 HD13 -0.09 -0.01 -0.25 -0.04 0.93 0.54 1xt9A1 LEU 12 HD23 -0.02 0.04 -0.01 -0.04 0.89 0.86 1xt9A1 LEU 13 H -0.08 0.76 0.32 -0.55 8.37 8.82 1xt9A1 LEU 13 HA -0.14 0.07 1.00 -0.75 4.35 4.53 1xt9A1 LEU 13 HB2 -0.17 0.15 0.09 -0.04 1.64 1.67 1xt9A1 LEU 13 HB3 -0.14 -0.03 -0.05 -0.04 1.64 1.37 1xt9A1 LEU 13 HG -0.13 -0.06 -0.09 -0.04 1.64 1.32 1xt9A1 LEU 13 HD13 -0.05 0.03 -0.24 -0.04 0.93 0.63 1xt9A1 LEU 13 HD23 -0.54 0.02 -0.11 -0.04 0.89 0.21 1xt9A1 ARG 14 H -0.04 0.10 0.20 -0.55 8.46 8.17 1xt9A1 ARG 14 HA -0.03 0.19 1.04 -0.75 4.34 4.79 1xt9A1 ARG 14 HB2 0.02 -0.22 -0.01 -0.04 1.90 1.65 1xt9A1 ARG 14 HB3 -0.00 0.40 -0.03 -0.04 1.80 2.13 1xt9A1 ARG 14 HG2 -0.04 -0.01 -0.23 -0.04 1.67 1.35 1xt9A1 ARG 14 HG3 0.00 -0.10 -0.00 -0.04 1.67 1.53 1xt9A1 ARG 14 HD2 0.05 -0.03 -0.04 -0.04 3.22 3.15 1xt9A1 ARG 14 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 1xt9A1 GLN 15 H -0.02 0.78 0.16 -0.55 8.47 8.85 1xt9A1 GLN 15 HA -0.03 0.05 0.34 -0.75 4.36 3.97 1xt9A1 GLN 15 HB2 -0.02 0.12 0.09 -0.04 2.15 2.30 1xt9A1 GLN 15 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.02 1xt9A1 GLN 15 HG2 -0.01 0.00 -0.10 -0.04 2.40 2.24 1xt9A1 GLN 15 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.33 1xt9A1 GLN 15 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.94 1xt9A1 GLN 15 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.60 1xt9A1 SER 16 H 0.01 0.18 -0.20 -0.55 8.46 7.90 1xt9A1 SER 16 HA 0.01 0.10 0.32 -0.75 4.49 4.16 1xt9A1 SER 16 HB2 0.02 0.03 0.01 -0.04 3.95 3.97 1xt9A1 SER 16 HB3 0.01 0.08 0.07 -0.04 3.93 4.05 1xt9A1 ASP 17 H 0.02 0.15 -0.41 -0.55 8.40 7.62 1xt9A1 ASP 17 HA 0.05 0.03 0.45 -0.75 4.63 4.40 1xt9A1 ASP 17 HB2 -0.01 0.16 0.21 -0.04 2.71 3.04 1xt9A1 ASP 17 HB3 0.04 -0.07 0.01 -0.04 2.70 2.64 1xt9A1 VAL 18 H -0.03 0.48 0.02 -0.55 8.24 8.16 1xt9A1 VAL 18 HA -0.05 -0.01 0.30 -0.75 4.13 3.62 1xt9A1 VAL 18 HB -0.04 0.08 0.05 -0.04 2.12 2.17 1xt9A1 VAL 18 HG13 -0.06 0.00 -0.05 -0.04 0.97 0.83 1xt9A1 VAL 18 HG23 -0.09 0.04 -0.11 -0.04 0.95 0.75 1xt9A1 SER 19 H -0.01 0.63 -0.29 -0.55 8.46 8.25 1xt9A1 SER 19 HA -0.01 0.02 0.36 -0.75 4.49 4.11 1xt9A1 SER 19 HB2 -0.00 0.11 0.06 -0.04 3.95 4.08 1xt9A1 SER 19 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.88 1xt9A1 LEU 20 H 0.01 0.48 -0.41 -0.55 8.37 7.91 1xt9A1 LEU 20 HA 0.03 0.04 0.42 -0.75 4.35 4.08 1xt9A1 LEU 20 HB2 0.04 0.07 0.13 -0.04 1.64 1.84 1xt9A1 LEU 20 HB3 0.08 0.03 0.01 -0.04 1.64 1.72 1xt9A1 LEU 20 HG 0.04 0.29 0.18 -0.04 1.64 2.11 1xt9A1 LEU 20 HD13 0.08 -0.08 0.08 -0.04 0.93 0.97 1xt9A1 LEU 20 HD23 0.07 0.08 0.05 -0.04 0.89 1.05 1xt9A1 LEU 21 H 0.00 0.51 -0.32 -0.55 8.37 8.01 1xt9A1 LEU 21 HA 0.02 -0.04 0.37 -0.75 4.35 3.94 1xt9A1 LEU 21 HB2 0.00 0.25 0.14 -0.04 1.64 1.99 1xt9A1 LEU 21 HB3 0.03 0.03 0.04 -0.04 1.64 1.69 1xt9A1 LEU 21 HG -0.01 -0.06 -0.02 -0.04 1.64 1.50 1xt9A1 LEU 21 HD13 0.04 -0.00 -0.10 -0.04 0.93 0.83 1xt9A1 LEU 21 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1xt9A1 ASP 22 H 0.00 0.36 -0.47 -0.55 8.40 7.74 1xt9A1 ASP 22 HA 0.00 0.04 0.52 -0.75 4.63 4.44 1xt9A1 ASP 22 HB2 -0.02 0.10 0.13 -0.04 2.71 2.88 1xt9A1 ASP 22 HB3 -0.02 0.03 0.01 -0.04 2.70 2.68 1xt9A1 PRO 23 HA -0.19 0.02 0.55 -0.51 4.44 4.31 1xt9A1 PRO 23 HB2 -0.06 -0.02 0.02 -0.04 2.28 2.18 1xt9A1 PRO 23 HB3 0.10 -0.01 0.10 -0.04 2.02 2.17 1xt9A1 PRO 23 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1xt9A1 PRO 23 HG3 0.05 -0.00 0.09 -0.04 2.03 2.13 1xt9A1 PRO 23 HD2 0.00 0.05 0.26 -0.04 3.68 3.95 1xt9A1 PRO 23 HD3 0.03 0.25 0.27 -0.04 3.65 4.16 1xt9A1 PRO 24 HA -1.37 -0.01 0.29 -0.51 4.44 2.85 1xt9A1 PRO 24 HB2 -0.51 -0.04 0.18 -0.04 2.28 1.87 1xt9A1 PRO 24 HB3 -0.51 -0.01 0.09 -0.04 2.02 1.54 1xt9A1 PRO 24 HG2 -0.15 0.04 -0.06 -0.04 2.03 1.82 1xt9A1 PRO 24 HG3 -0.10 0.01 0.06 -0.04 2.03 1.96 1xt9A1 PRO 24 HD2 -0.11 0.13 0.17 -0.04 3.68 3.83 1xt9A1 PRO 24 HD3 -0.12 0.08 0.21 -0.04 3.65 3.78 1xt9A1 SER 25 H -0.11 0.52 0.24 -0.55 8.46 8.56 1xt9A1 SER 25 HA 0.03 -0.00 0.59 -0.75 4.49 4.35 1xt9A1 SER 25 HB2 0.03 0.35 0.15 -0.04 3.95 4.44 1xt9A1 SER 25 HB3 0.06 -0.06 0.11 -0.04 3.93 4.00 1xt9A1 TRP 26 H 0.30 0.08 0.21 -0.55 7.97 8.01 1xt9A1 TRP 26 HA 0.16 0.10 0.65 -0.75 4.62 4.77 1xt9A1 TRP 26 HB2 0.07 -0.03 0.13 -0.04 3.23 3.36 1xt9A1 TRP 26 HB3 0.13 0.05 -0.00 -0.04 3.23 3.36 1xt9A1 TRP 26 HD1 0.15 0.05 -0.08 -0.04 7.22 7.30 1xt9A1 TRP 26 HE1 0.13 -0.02 -0.01 -0.04 10.20 10.27 1xt9A1 TRP 26 HE3 0.00 -0.02 -0.03 -0.04 7.59 7.50 1xt9A1 TRP 26 HZ2 0.03 -0.02 0.08 -0.04 7.44 7.49 1xt9A1 TRP 26 HZ3 -0.05 0.16 0.15 -0.04 7.13 7.35 1xt9A1 TRP 26 HH2 -0.02 -0.06 0.11 -0.04 7.19 7.19 1xt9A1 LEU 27 H 0.25 0.03 0.19 -0.55 8.37 8.29 1xt9A1 LEU 27 HA 0.12 0.17 0.60 -0.75 4.35 4.49 1xt9A1 LEU 27 HB2 -0.02 -0.14 0.06 -0.04 1.64 1.50 1xt9A1 LEU 27 HB3 -0.11 -0.03 0.02 -0.04 1.64 1.48 1xt9A1 LEU 27 HG 0.06 0.03 -0.02 -0.04 1.64 1.67 1xt9A1 LEU 27 HD13 -0.16 -0.05 -0.24 -0.04 0.93 0.43 1xt9A1 LEU 27 HD23 0.01 0.05 -0.24 -0.04 0.89 0.68 1xt9A1 ASN 28 H 0.09 0.08 0.16 -0.55 8.53 8.31 1xt9A1 ASN 28 HA 0.43 0.31 0.85 -0.75 4.76 5.60 1xt9A1 ASN 28 HB2 0.10 -0.06 0.20 -0.04 2.88 3.08 1xt9A1 ASN 28 HB3 0.14 0.19 0.01 -0.04 2.79 3.09 1xt9A1 ASN 28 HD21 0.11 0.01 0.05 -0.04 7.03 7.15 1xt9A1 ASN 28 HD22 0.01 0.12 0.04 -0.04 7.74 7.86 1xt9A1 ASP 29 H 0.18 0.25 0.17 -0.55 8.40 8.46 1xt9A1 ASP 29 HA -0.12 0.08 0.46 -0.75 4.63 4.29 1xt9A1 ASP 29 HB2 0.07 -0.02 0.07 -0.04 2.71 2.79 1xt9A1 ASP 29 HB3 0.28 0.08 0.11 -0.04 2.70 3.13 1xt9A1 HIS 30 H -0.03 0.10 -0.08 -0.55 8.41 7.85 1xt9A1 HIS 30 HA 0.01 0.12 0.48 -0.75 4.63 4.49 1xt9A1 HIS 30 HB2 0.01 -0.09 0.13 -0.04 3.26 3.28 1xt9A1 HIS 30 HB3 0.01 0.13 0.08 -0.04 3.20 3.37 1xt9A1 HIS 30 HD2 0.02 -0.05 0.06 -0.04 6.97 6.96 1xt9A1 HIS 30 HE1 0.04 0.05 0.04 -0.04 7.75 7.83 1xt9A1 ILE 31 H 0.02 0.04 -0.24 -0.55 8.25 7.53 1xt9A1 ILE 31 HA -0.03 0.11 0.38 -0.75 4.18 3.89 1xt9A1 ILE 31 HB -0.12 0.00 0.12 -0.04 1.89 1.86 1xt9A1 ILE 31 HG12 0.02 -0.14 0.04 -0.04 1.49 1.36 1xt9A1 ILE 31 HG13 -0.02 0.12 -0.02 -0.04 1.21 1.25 1xt9A1 ILE 31 HG23 -0.19 0.03 -0.19 -0.04 0.93 0.53 1xt9A1 ILE 31 HD13 -0.04 0.03 -0.20 -0.04 0.88 0.62 1xt9A1 ILE 32 H -0.35 0.40 -0.06 -0.55 8.25 7.69 1xt9A1 ILE 32 HA -0.54 0.05 0.32 -0.75 4.18 3.25 1xt9A1 ILE 32 HB -0.69 0.01 0.08 -0.04 1.89 1.24 1xt9A1 ILE 32 HG12 -0.85 0.16 -0.00 -0.04 1.49 0.76 1xt9A1 ILE 32 HG13 -1.63 -0.02 -0.06 -0.04 1.21 -0.54 1xt9A1 ILE 32 HG23 -0.94 -0.00 -0.11 -0.04 0.93 -0.16 1xt9A1 ILE 32 HD13 -0.63 -0.04 -0.04 -0.04 0.88 0.13 1xt9A1 GLY 33 H -0.20 0.56 -0.24 -0.55 8.43 8.00 1xt9A1 GLY 33 HA2 -0.13 -0.04 0.39 -0.51 4.01 3.71 1xt9A1 GLY 33 HA3 -0.01 0.08 0.34 -0.51 4.01 3.91 1xt9A1 PHE 34 H 0.06 0.62 -0.12 -0.55 8.34 8.35 1xt9A1 PHE 34 HA 0.03 0.02 0.42 -0.75 4.62 4.33 1xt9A1 PHE 34 HB2 -0.04 -0.02 0.03 -0.04 3.15 3.08 1xt9A1 PHE 34 HB3 -0.15 0.12 0.17 -0.04 3.06 3.17 1xt9A1 PHE 34 HD2 -0.04 0.01 -0.07 -0.04 7.28 7.14 1xt9A1 PHE 34 HE2 -0.17 0.03 -0.10 -0.04 7.38 7.10 1xt9A1 PHE 34 HZ -0.40 0.03 -0.13 -0.04 7.32 6.78 1xt9A1 ALA 35 H -0.34 0.50 -0.13 -0.55 8.40 7.89 1xt9A1 ALA 35 HA -0.91 -0.00 0.31 -0.75 4.34 2.98 1xt9A1 ALA 35 HB3 -1.08 0.03 0.09 -0.04 1.41 0.42 1xt9A1 PHE 36 H -0.14 0.55 -0.16 -0.55 8.34 8.04 1xt9A1 PHE 36 HA -0.20 -0.01 0.40 -0.75 4.62 4.06 1xt9A1 PHE 36 HB2 -0.03 0.07 0.07 -0.04 3.15 3.22 1xt9A1 PHE 36 HB3 0.12 0.03 -0.16 -0.04 3.06 3.02 1xt9A1 PHE 36 HD2 0.07 -0.05 -0.41 -0.04 7.28 6.85 1xt9A1 PHE 36 HE2 0.17 0.05 -0.18 -0.04 7.38 7.38 1xt9A1 PHE 36 HZ 0.17 -0.02 -0.22 -0.04 7.32 7.21 1xt9A1 GLU 37 H -0.01 0.64 -0.08 -0.55 8.60 8.61 1xt9A1 GLU 37 HA 0.11 0.02 0.51 -0.75 4.29 4.18 1xt9A1 GLU 37 HB2 0.09 0.15 0.25 -0.04 2.09 2.54 1xt9A1 GLU 37 HB3 0.27 -0.03 -0.01 -0.04 1.99 2.18 1xt9A1 GLU 37 HG2 0.13 0.07 0.05 -0.04 2.34 2.54 1xt9A1 GLU 37 HG3 0.16 -0.09 0.08 -0.04 2.34 2.45 1xt9A1 TYR 38 H -0.28 0.67 -0.12 -0.55 8.29 8.01 1xt9A1 TYR 38 HA -0.02 0.02 0.39 -0.75 4.56 4.20 1xt9A1 TYR 38 HB2 -0.98 0.02 0.03 -0.04 3.06 2.10 1xt9A1 TYR 38 HB3 -0.41 0.15 0.12 -0.04 2.98 2.80 1xt9A1 TYR 38 HD2 -0.32 0.04 -0.08 -0.04 7.15 6.75 1xt9A1 TYR 38 HE2 -0.18 0.04 -0.03 -0.04 6.85 6.64 1xt9A1 PHE 39 H -0.25 0.60 -0.09 -0.55 8.34 8.04 1xt9A1 PHE 39 HA -0.10 -0.08 0.38 -0.75 4.62 4.07 1xt9A1 PHE 39 HB2 -1.12 0.14 0.13 -0.04 3.15 2.26 1xt9A1 PHE 39 HB3 -0.95 -0.00 -0.08 -0.04 3.06 1.98 1xt9A1 PHE 39 HD2 -0.20 -0.05 -0.07 -0.04 7.28 6.92 1xt9A1 PHE 39 HE2 0.27 -0.03 -0.06 -0.04 7.38 7.52 1xt9A1 PHE 39 HZ 0.30 0.04 -0.01 -0.04 7.32 7.61 1xt9A1 ALA 40 H -0.11 0.53 -0.20 -0.55 8.40 8.08 1xt9A1 ALA 40 HA 0.32 0.09 0.25 -0.75 4.34 4.25 1xt9A1 ALA 40 HB3 0.26 -0.00 0.11 -0.04 1.41 1.73 1xt9A1 ASN 41 H 0.05 0.55 -0.09 -0.55 8.53 8.50 1xt9A1 ASN 41 HA 0.07 0.24 0.94 -0.75 4.76 5.26 1xt9A1 ASN 41 HB2 0.05 0.01 0.04 -0.04 2.88 2.94 1xt9A1 ASN 41 HB3 -0.02 -0.04 0.12 -0.04 2.79 2.81 1xt9A1 ASN 41 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.97 1xt9A1 ASN 41 HD22 0.01 0.04 0.01 -0.04 7.74 7.77 1xt9A1 SER 42 H -0.12 0.38 -0.24 -0.55 8.46 7.93 1xt9A1 SER 42 HA -0.11 0.20 0.99 -0.75 4.49 4.82 1xt9A1 SER 42 HB2 -0.15 -0.04 -0.09 -0.04 3.95 3.62 1xt9A1 SER 42 HB3 -1.22 -0.10 0.21 -0.04 3.93 2.77 1xt9A1 GLN 43 H -0.82 0.28 0.13 -0.55 8.47 7.52 1xt9A1 GLN 43 HA -0.37 0.03 0.34 -0.75 4.36 3.60 1xt9A1 GLN 43 HB2 -0.25 -0.04 0.06 -0.04 2.15 1.88 1xt9A1 GLN 43 HB3 -0.22 -0.02 0.08 -0.04 2.02 1.82 1xt9A1 GLN 43 HG2 -2.39 0.03 -0.19 -0.04 2.40 -0.19 1xt9A1 GLN 43 HG3 -0.63 0.01 0.05 -0.04 2.39 1.78 1xt9A1 GLN 43 HE21 0.11 -0.05 -0.05 -0.04 6.97 6.94 1xt9A1 GLN 43 HE22 -0.14 0.03 -0.06 -0.04 7.69 7.49 1xt9A1 PHE 44 H -0.02 0.64 -0.13 -0.55 8.34 8.27 1xt9A1 PHE 44 HA -0.04 0.18 0.93 -0.75 4.62 4.94 1xt9A1 PHE 44 HB2 0.14 0.10 -0.01 -0.04 3.15 3.34 1xt9A1 PHE 44 HB3 -0.01 -0.07 0.10 -0.04 3.06 3.05 1xt9A1 PHE 44 HD2 0.01 -0.00 -0.06 -0.04 7.28 7.18 1xt9A1 PHE 44 HE2 -0.18 -0.03 -0.12 -0.04 7.38 7.01 1xt9A1 PHE 44 HZ -0.05 0.01 -0.11 -0.04 7.32 7.13 1xt9A1 HIS 45 H 0.09 0.50 -0.38 -0.55 8.41 8.08 1xt9A1 HIS 45 HA 0.03 0.42 0.30 -0.75 4.63 4.62 1xt9A1 HIS 45 HB2 -0.02 0.01 0.01 -0.04 3.26 3.23 1xt9A1 HIS 45 HB3 -0.05 0.08 -0.35 -0.04 3.20 2.84 1xt9A1 HIS 45 HD2 -0.02 -0.02 -0.21 -0.04 6.97 6.67 1xt9A1 HIS 45 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.67 1xt9A1 ASP 46 H -0.98 0.14 -0.22 -0.55 8.40 6.79 1xt9A1 ASP 46 HA -0.29 0.09 0.45 -0.75 4.63 4.13 1xt9A1 ASP 46 HB2 -0.20 0.01 0.09 -0.04 2.71 2.57 1xt9A1 ASP 46 HB3 -0.53 0.00 0.08 -0.04 2.70 2.21 1xt9A1 CYS 47 H -0.16 0.46 -0.56 -0.55 8.50 7.69 1xt9A1 CYS 47 HA -0.31 0.12 0.75 -0.75 4.58 4.39 1xt9A1 CYS 47 HB2 -0.35 0.17 0.03 -0.04 2.97 2.79 1xt9A1 CYS 47 HB3 -0.92 -0.08 0.13 -0.04 2.97 2.06 1xt9A1 SER 48 H -0.12 0.36 -0.38 -0.55 8.46 7.77 1xt9A1 SER 48 HA -0.02 0.09 0.41 -0.75 4.49 4.22 1xt9A1 SER 48 HB2 0.00 0.15 0.22 -0.04 3.95 4.28 1xt9A1 SER 48 HB3 -0.06 -0.06 0.11 -0.04 3.93 3.87 1xt9A1 ASP 49 H -0.28 0.05 -0.35 -0.55 8.40 7.28 1xt9A1 ASP 49 HA -0.10 0.17 0.59 -0.75 4.63 4.54 1xt9A1 ASP 49 HB2 -0.48 -0.04 0.08 -0.04 2.71 2.24 1xt9A1 ASP 49 HB3 -0.19 0.03 -0.00 -0.04 2.70 2.50 1xt9A1 HIS 50 H -0.39 0.25 -0.01 -0.55 8.41 7.71 1xt9A1 HIS 50 HA -0.04 0.14 0.89 -0.75 4.63 4.86 1xt9A1 HIS 50 HB2 -0.15 0.05 0.06 -0.04 3.26 3.18 1xt9A1 HIS 50 HB3 0.04 -0.08 0.15 -0.04 3.20 3.27 1xt9A1 HIS 50 HD2 -0.09 0.02 0.05 -0.04 6.97 6.90 1xt9A1 HIS 50 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.68 1xt9A1 VAL 51 H -0.10 0.41 -0.12 -0.55 8.24 7.88 1xt9A1 VAL 51 HA -0.07 0.34 1.08 -0.75 4.13 4.73 1xt9A1 VAL 51 HB 0.09 -0.04 -0.21 -0.04 2.12 1.91 1xt9A1 VAL 51 HG13 -0.16 0.05 -0.15 -0.04 0.97 0.67 1xt9A1 VAL 51 HG23 -0.53 -0.03 -0.21 -0.04 0.95 0.14 1xt9A1 SER 52 H -0.22 0.46 0.34 -0.55 8.46 8.50 1xt9A1 SER 52 HA -0.03 0.16 0.79 -0.75 4.49 4.65 1xt9A1 SER 52 HB2 -0.00 0.17 -0.13 -0.04 3.95 3.95 1xt9A1 SER 52 HB3 -0.00 -0.09 0.12 -0.04 3.93 3.91 1xt9A1 PHE 53 H 0.23 0.26 0.11 -0.55 8.34 8.39 1xt9A1 PHE 53 HA 0.01 0.10 0.97 -0.75 4.62 4.95 1xt9A1 PHE 53 HB2 0.05 0.03 0.12 -0.04 3.15 3.31 1xt9A1 PHE 53 HB3 -0.74 -0.06 -0.01 -0.04 3.06 2.21 1xt9A1 PHE 53 HD2 -0.30 -0.01 -0.05 -0.04 7.28 6.88 1xt9A1 PHE 53 HE2 -0.29 0.08 -0.23 -0.04 7.38 6.91 1xt9A1 PHE 53 HZ -0.08 0.04 -0.18 -0.04 7.32 7.06 1xt9A1 ILE 54 H 0.32 0.91 0.31 -0.55 8.25 9.24 1xt9A1 ILE 54 HA 0.29 0.09 0.86 -0.75 4.18 4.66 1xt9A1 ILE 54 HB 0.28 0.02 0.21 -0.04 1.89 2.36 1xt9A1 ILE 54 HG12 0.17 0.03 -0.19 -0.04 1.49 1.46 1xt9A1 ILE 54 HG13 0.17 0.04 -0.20 -0.04 1.21 1.18 1xt9A1 ILE 54 HG23 0.22 0.01 -0.13 -0.04 0.93 0.99 1xt9A1 ILE 54 HD13 0.14 0.01 -0.11 -0.04 0.88 0.88 1xt9A1 SER 55 H 0.27 0.19 0.18 -0.55 8.46 8.56 1xt9A1 SER 55 HA 0.13 0.13 0.38 -0.75 4.49 4.37 1xt9A1 SER 55 HB2 0.10 -0.01 0.16 -0.04 3.95 4.16 1xt9A1 SER 55 HB3 0.17 0.15 0.16 -0.04 3.93 4.37 1xt9A1 PRO 56 HA 0.19 0.29 0.55 -0.51 4.44 4.96 1xt9A1 PRO 56 HB2 0.15 -0.04 0.13 -0.04 2.28 2.47 1xt9A1 PRO 56 HB3 0.36 0.07 0.09 -0.04 2.02 2.51 1xt9A1 PRO 56 HG2 -0.34 0.01 0.15 -0.04 2.03 1.81 1xt9A1 PRO 56 HG3 -0.42 0.08 0.08 -0.04 2.03 1.72 1xt9A1 PRO 56 HD2 -0.05 0.12 0.25 -0.04 3.68 3.96 1xt9A1 PRO 56 HD3 -0.25 0.20 0.15 -0.04 3.65 3.71 1xt9A1 GLU 57 H 0.12 0.12 -0.09 -0.55 8.60 8.21 1xt9A1 GLU 57 HA 0.12 0.11 0.41 -0.75 4.29 4.17 1xt9A1 GLU 57 HB2 0.11 0.00 0.02 -0.04 2.09 2.19 1xt9A1 GLU 57 HB3 0.09 0.09 -0.00 -0.04 1.99 2.13 1xt9A1 GLU 57 HG2 0.09 0.09 0.02 -0.04 2.34 2.49 1xt9A1 GLU 57 HG3 0.09 -0.04 0.04 -0.04 2.34 2.39 1xt9A1 VAL 58 H 0.16 0.04 -0.28 -0.55 8.24 7.61 1xt9A1 VAL 58 HA 0.16 0.13 0.48 -0.75 4.13 4.14 1xt9A1 VAL 58 HB 0.22 -0.02 0.06 -0.04 2.12 2.34 1xt9A1 VAL 58 HG13 0.32 0.03 -0.13 -0.04 0.97 1.15 1xt9A1 VAL 58 HG23 0.27 0.01 -0.00 -0.04 0.95 1.18 1xt9A1 THR 59 H 0.19 0.53 -0.17 -0.55 8.28 8.29 1xt9A1 THR 59 HA 0.18 0.06 0.32 -0.75 4.39 4.20 1xt9A1 THR 59 HB 0.20 0.12 0.17 -0.04 4.32 4.77 1xt9A1 THR 59 HG23 0.19 -0.03 -0.29 -0.04 1.22 1.05 1xt9A1 GLN 60 H 0.16 0.63 -0.09 -0.55 8.47 8.61 1xt9A1 GLN 60 HA 0.07 0.01 0.39 -0.75 4.36 4.07 1xt9A1 GLN 60 HB2 0.10 -0.03 0.14 -0.04 2.15 2.32 1xt9A1 GLN 60 HB3 0.11 0.09 0.13 -0.04 2.02 2.30 1xt9A1 GLN 60 HG2 0.04 -0.02 -0.05 -0.04 2.40 2.34 1xt9A1 GLN 60 HG3 0.04 -0.01 -0.15 -0.04 2.39 2.22 1xt9A1 GLN 60 HE21 -0.04 0.28 0.00 -0.04 6.97 7.17 1xt9A1 GLN 60 HE22 -0.01 0.03 -0.07 -0.04 7.69 7.60 1xt9A1 PHE 61 H 0.21 0.33 -0.40 -0.55 8.34 7.92 1xt9A1 PHE 61 HA -0.06 -0.03 0.36 -0.75 4.62 4.14 1xt9A1 PHE 61 HB2 -0.13 -0.02 0.11 -0.04 3.15 3.07 1xt9A1 PHE 61 HB3 -0.10 0.15 0.18 -0.04 3.06 3.25 1xt9A1 PHE 61 HD2 -0.19 0.02 -0.09 -0.04 7.28 6.99 1xt9A1 PHE 61 HE2 -0.18 -0.02 -0.06 -0.04 7.38 7.07 1xt9A1 PHE 61 HZ -0.18 -0.04 -0.20 -0.04 7.32 6.86 1xt9A1 ILE 62 H 0.15 0.47 -0.23 -0.55 8.25 8.09 1xt9A1 ILE 62 HA -0.12 0.03 0.36 -0.75 4.18 3.70 1xt9A1 ILE 62 HB 0.08 0.13 0.17 -0.04 1.89 2.23 1xt9A1 ILE 62 HG12 0.21 0.52 0.12 -0.04 1.49 2.30 1xt9A1 ILE 62 HG13 0.15 -0.12 -0.06 -0.04 1.21 1.13 1xt9A1 ILE 62 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 1xt9A1 ILE 62 HD13 0.18 -0.03 -0.04 -0.04 0.88 0.95 1xt9A1 LYS 63 H 0.01 0.50 -0.10 -0.55 8.42 8.28 1xt9A1 LYS 63 HA -0.03 0.04 0.23 -0.75 4.32 3.80 1xt9A1 LYS 63 HB2 0.04 -0.04 0.04 -0.04 1.87 1.87 1xt9A1 LYS 63 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 1xt9A1 LYS 63 HG2 0.01 0.03 -0.18 -0.04 1.46 1.27 1xt9A1 LYS 63 HG3 0.02 -0.06 -0.05 -0.04 1.46 1.33 1xt9A1 LYS 63 HD2 0.16 -0.13 -0.01 -0.04 1.69 1.67 1xt9A1 LYS 63 HD3 0.10 -0.07 -0.03 -0.04 1.68 1.64 1xt9A1 LYS 63 HE2 0.04 0.00 -0.02 -0.04 2.99 2.96 1xt9A1 LYS 63 HE3 0.05 0.01 -0.12 -0.04 2.99 2.90 1xt9A1 CYS 64 H -0.07 0.62 -0.13 -0.55 8.50 8.37 1xt9A1 CYS 64 HA -0.06 0.06 0.55 -0.75 4.58 4.38 1xt9A1 CYS 64 HB2 -0.08 0.03 0.03 -0.04 2.97 2.91 1xt9A1 CYS 64 HB3 -0.05 -0.09 -0.04 -0.04 2.97 2.74 1xt9A1 THR 65 H -0.34 0.62 -0.11 -0.55 8.28 7.89 1xt9A1 THR 65 HA -0.20 0.00 0.65 -0.75 4.39 4.09 1xt9A1 THR 65 HB -1.13 0.38 0.24 -0.04 4.32 3.76 1xt9A1 THR 65 HG23 -0.34 -0.03 -0.02 -0.04 1.22 0.80 1xt9A1 SER 66 H -0.11 0.38 0.04 -0.55 8.46 8.23 1xt9A1 SER 66 HA -0.08 0.18 0.59 -0.75 4.49 4.43 1xt9A1 SER 66 HB2 -0.07 0.11 0.02 -0.04 3.95 3.97 1xt9A1 SER 66 HB3 -0.05 -0.07 0.11 -0.04 3.93 3.88 1xt9A1 ASN 67 H -0.13 -0.00 -1.10 -0.55 8.53 6.75 1xt9A1 ASN 67 HA -0.03 0.18 0.51 -0.75 4.76 4.67 1xt9A1 ASN 67 HB2 -0.06 0.03 0.03 -0.04 2.88 2.84 1xt9A1 ASN 67 HB3 -0.02 0.02 0.07 -0.04 2.79 2.82 1xt9A1 ASN 67 HD21 -0.05 0.04 -0.04 -0.04 7.03 6.95 1xt9A1 ASN 67 HD22 -0.04 0.06 -0.11 -0.04 7.74 7.61 1xt9A1 GLU 70 HA 0.13 -0.02 0.21 -0.75 4.29 3.86 1xt9A1 GLU 70 HB2 0.20 0.03 -0.13 -0.04 2.09 2.14 1xt9A1 GLU 70 HB3 0.15 0.01 0.01 -0.04 1.99 2.12 1xt9A1 GLU 70 HG2 0.09 0.02 0.03 -0.04 2.34 2.43 1xt9A1 GLU 70 HG3 0.08 0.01 0.08 -0.04 2.34 2.46 1xt9A1 ILE 71 H 0.15 0.26 -0.01 -0.55 8.25 8.10 1xt9A1 ILE 71 HA 0.34 0.06 0.38 -0.75 4.18 4.20 1xt9A1 ILE 71 HB 0.04 0.14 0.08 -0.04 1.89 2.11 1xt9A1 ILE 71 HG12 -0.54 -0.07 -0.28 -0.04 1.49 0.55 1xt9A1 ILE 71 HG13 -0.08 -0.03 0.01 -0.04 1.21 1.07 1xt9A1 ILE 71 HG23 0.22 -0.02 0.24 -0.04 0.93 1.33 1xt9A1 ILE 71 HD13 -0.15 0.04 0.05 -0.04 0.88 0.77 1xt9A1 ALA 72 H 0.32 0.18 0.04 -0.55 8.40 8.40 1xt9A1 ALA 72 HA 1.05 0.06 0.37 -0.75 4.34 5.07 1xt9A1 ALA 72 HB3 0.22 0.01 0.07 -0.04 1.41 1.68 1xt9A1 MET 73 H 0.18 0.12 -0.22 -0.55 8.47 8.00 1xt9A1 MET 73 HA 0.10 0.02 0.35 -0.75 4.52 4.24 1xt9A1 MET 73 HB2 0.10 -0.05 0.08 -0.04 2.15 2.23 1xt9A1 MET 73 HB3 0.13 0.11 0.01 -0.04 2.03 2.24 1xt9A1 MET 73 HG2 0.06 0.04 -0.07 -0.04 2.63 2.61 1xt9A1 MET 73 HG3 0.05 -0.02 0.08 -0.04 2.56 2.64 1xt9A1 MET 73 HE3 0.06 -0.01 0.01 -0.04 2.10 2.12 1xt9A1 PHE 74 H 0.26 0.31 -0.41 -0.55 8.34 7.95 1xt9A1 PHE 74 HA -0.02 0.02 0.54 -0.75 4.62 4.41 1xt9A1 PHE 74 HB2 -0.03 0.07 0.11 -0.04 3.15 3.26 1xt9A1 PHE 74 HB3 0.03 0.08 0.22 -0.04 3.06 3.34 1xt9A1 PHE 74 HD2 -0.11 0.02 -0.08 -0.04 7.28 7.06 1xt9A1 PHE 74 HE2 -0.14 -0.05 -0.03 -0.04 7.38 7.12 1xt9A1 PHE 74 HZ -0.16 -0.09 -0.03 -0.04 7.32 7.01 1xt9A1 LEU 75 H 0.10 0.55 0.11 -0.55 8.37 8.58 1xt9A1 LEU 75 HA -0.12 0.08 0.63 -0.75 4.35 4.19 1xt9A1 LEU 75 HB2 -0.29 0.06 0.06 -0.04 1.64 1.42 1xt9A1 LEU 75 HB3 -0.02 -0.08 0.02 -0.04 1.64 1.53 1xt9A1 LEU 75 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 1xt9A1 LEU 75 HD13 -0.64 -0.00 -0.03 -0.04 0.93 0.23 1xt9A1 LEU 75 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 1xt9A1 GLU 76 H 0.13 0.58 -0.09 -0.55 8.60 8.68 1xt9A1 GLU 76 HA 0.15 -0.06 0.36 -0.75 4.29 3.99 1xt9A1 GLU 76 HB2 0.12 0.07 0.08 -0.04 2.09 2.32 1xt9A1 GLU 76 HB3 0.05 0.14 0.07 -0.04 1.99 2.20 1xt9A1 GLU 76 HG2 0.04 -0.03 -0.04 -0.04 2.34 2.27 1xt9A1 GLU 76 HG3 0.03 0.00 -0.23 -0.04 2.34 2.10 1xt9A1 PRO 77 HA -0.01 0.02 0.37 -0.51 4.44 4.31 1xt9A1 PRO 77 HB2 -0.10 0.03 -0.04 -0.04 2.28 2.14 1xt9A1 PRO 77 HB3 -0.05 -0.03 0.08 -0.04 2.02 1.97 1xt9A1 PRO 77 HG2 -0.13 0.06 0.06 -0.04 2.03 1.98 1xt9A1 PRO 77 HG3 -0.04 -0.04 0.05 -0.04 2.03 1.96 1xt9A1 PRO 77 HD2 -0.13 0.28 -0.45 -0.04 3.68 3.34 1xt9A1 PRO 77 HD3 -0.02 0.14 -0.05 -0.04 3.65 3.68 1xt9A1 LEU 78 H -0.01 0.65 -0.33 -0.55 8.37 8.13 1xt9A1 LEU 78 HA 0.01 0.09 0.55 -0.75 4.35 4.25 1xt9A1 LEU 78 HB2 0.04 0.06 0.09 -0.04 1.64 1.78 1xt9A1 LEU 78 HB3 0.04 -0.06 0.01 -0.04 1.64 1.59 1xt9A1 LEU 78 HG -0.08 0.09 0.06 -0.04 1.64 1.68 1xt9A1 LEU 78 HD13 0.03 -0.04 -0.00 -0.04 0.93 0.88 1xt9A1 LEU 78 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1xt9A1 ASP 79 H 0.05 0.39 -0.07 -0.55 8.40 8.23 1xt9A1 ASP 79 HA 0.05 -0.00 0.33 -0.75 4.63 4.26 1xt9A1 ASP 79 HB2 0.02 0.04 -0.13 -0.04 2.71 2.60 1xt9A1 ASP 79 HB3 0.02 0.21 -0.00 -0.04 2.70 2.89 1xt9A1 LEU 80 H 0.10 0.07 -0.16 -0.55 8.37 7.82 1xt9A1 LEU 80 HA 0.06 0.13 0.35 -0.75 4.35 4.13 1xt9A1 LEU 80 HB2 0.13 0.06 -0.03 -0.04 1.64 1.75 1xt9A1 LEU 80 HB3 0.07 -0.03 -0.06 -0.04 1.64 1.57 1xt9A1 LEU 80 HG 0.08 -0.01 -0.09 -0.04 1.64 1.58 1xt9A1 LEU 80 HD13 0.08 -0.02 -0.08 -0.04 0.93 0.87 1xt9A1 LEU 80 HD23 0.06 0.03 -0.13 -0.04 0.89 0.81 1xt9A1 PRO 81 HA 0.04 0.03 0.42 -0.51 4.44 4.42 1xt9A1 PRO 81 HB2 0.02 -0.02 -0.04 -0.04 2.28 2.20 1xt9A1 PRO 81 HB3 0.02 0.02 0.07 -0.04 2.02 2.08 1xt9A1 PRO 81 HG2 0.02 -0.04 0.05 -0.04 2.03 2.02 1xt9A1 PRO 81 HG3 0.05 0.55 0.18 -0.04 2.03 2.78 1xt9A1 PRO 81 HD2 0.06 0.02 -0.14 -0.04 3.68 3.58 1xt9A1 PRO 81 HD3 0.12 -0.03 0.07 -0.04 3.65 3.77 1xt9A1 ASN 82 H 0.04 0.33 -0.50 -0.55 8.53 7.85 1xt9A1 ASN 82 HA 0.03 0.12 0.75 -0.75 4.76 4.91 1xt9A1 ASN 82 HB2 0.02 0.15 0.06 -0.04 2.88 3.07 1xt9A1 ASN 82 HB3 0.02 -0.04 0.15 -0.04 2.79 2.88 1xt9A1 ASN 82 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.87 1xt9A1 ASN 82 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 1xt9A1 LYS 83 H 0.05 0.49 -0.26 -0.55 8.42 8.15 1xt9A1 LYS 83 HA 0.03 0.26 0.73 -0.75 4.32 4.59 1xt9A1 LYS 83 HB2 0.05 0.04 0.07 -0.04 1.87 1.99 1xt9A1 LYS 83 HB3 0.01 -0.05 -0.15 -0.04 1.79 1.56 1xt9A1 LYS 83 HG2 0.03 0.15 -0.06 -0.04 1.46 1.54 1xt9A1 LYS 83 HG3 0.02 -0.13 -0.15 -0.04 1.46 1.16 1xt9A1 LYS 83 HD2 -0.02 0.01 -0.43 -0.04 1.69 1.21 1xt9A1 LYS 83 HD3 0.00 0.10 -0.23 -0.04 1.68 1.52 1xt9A1 LYS 83 HE2 -0.02 0.15 0.10 -0.04 2.99 3.17 1xt9A1 LYS 83 HE3 0.01 -0.06 -0.08 -0.04 2.99 2.81 1xt9A1 ARG 84 H 0.04 0.29 0.25 -0.55 8.46 8.48 1xt9A1 ARG 84 HA -0.05 0.14 0.94 -0.75 4.34 4.62 1xt9A1 ARG 84 HB2 -0.13 -0.19 0.21 -0.04 1.90 1.74 1xt9A1 ARG 84 HB3 -0.04 0.08 0.04 -0.04 1.80 1.83 1xt9A1 ARG 84 HG2 0.03 0.07 0.21 -0.04 1.67 1.94 1xt9A1 ARG 84 HG3 -0.07 -0.00 -0.01 -0.04 1.67 1.55 1xt9A1 ARG 84 HD2 -0.16 -0.08 0.05 -0.04 3.22 2.99 1xt9A1 ARG 84 HD3 -0.13 0.04 0.04 -0.04 3.22 3.12 1xt9A1 VAL 85 H -0.04 0.31 -0.02 -0.55 8.24 7.94 1xt9A1 VAL 85 HA -0.28 0.27 0.87 -0.75 4.13 4.24 1xt9A1 VAL 85 HB 0.05 0.09 0.14 -0.04 2.12 2.37 1xt9A1 VAL 85 HG13 -0.33 -0.04 -0.16 -0.04 0.97 0.40 1xt9A1 VAL 85 HG23 -0.26 -0.04 -0.13 -0.04 0.95 0.48 1xt9A1 VAL 86 H -0.20 0.56 0.32 -0.55 8.24 8.37 1xt9A1 VAL 86 HA -0.12 0.28 1.14 -0.75 4.13 4.68 1xt9A1 VAL 86 HB 0.14 -0.12 0.06 -0.04 2.12 2.17 1xt9A1 VAL 86 HG13 0.10 -0.00 -0.16 -0.04 0.97 0.87 1xt9A1 VAL 86 HG23 0.10 0.02 -0.22 -0.04 0.95 0.81 1xt9A1 PHE 87 H 0.01 0.68 0.43 -0.55 8.34 8.90 1xt9A1 PHE 87 HA 0.12 0.25 1.06 -0.75 4.62 5.31 1xt9A1 PHE 87 HB2 -0.20 -0.03 0.21 -0.04 3.15 3.09 1xt9A1 PHE 87 HB3 0.01 -0.04 -0.00 -0.04 3.06 2.98 1xt9A1 PHE 87 HD2 -0.30 0.03 -0.08 -0.04 7.28 6.89 1xt9A1 PHE 87 HE2 -0.08 0.00 -0.12 -0.04 7.38 7.15 1xt9A1 PHE 87 HZ -0.12 -0.02 -0.13 -0.04 7.32 7.02 1xt9A1 LEU 88 H 0.39 0.63 0.38 -0.55 8.37 9.22 1xt9A1 LEU 88 HA 0.41 0.24 0.96 -0.75 4.35 5.22 1xt9A1 LEU 88 HB2 0.29 -0.07 0.04 -0.04 1.64 1.86 1xt9A1 LEU 88 HB3 0.26 0.00 -0.07 -0.04 1.64 1.79 1xt9A1 LEU 88 HG 0.25 0.09 -0.43 -0.04 1.64 1.51 1xt9A1 LEU 88 HD13 0.28 0.03 -0.27 -0.04 0.93 0.93 1xt9A1 LEU 88 HD23 0.20 0.01 -0.13 -0.04 0.89 0.93 1xt9A1 ALA 89 H 0.34 0.38 0.08 -0.55 8.40 8.65 1xt9A1 ALA 89 HA 0.25 0.17 0.89 -0.75 4.34 4.89 1xt9A1 ALA 89 HB3 -0.17 -0.03 0.05 -0.04 1.41 1.22 1xt9A1 ILE 90 H 0.31 0.69 0.33 -0.55 8.25 9.03 1xt9A1 ILE 90 HA 0.23 0.12 0.51 -0.75 4.18 4.29 1xt9A1 ILE 90 HB 0.32 -0.15 -0.06 -0.04 1.89 1.95 1xt9A1 ILE 90 HG12 0.31 0.04 -0.16 -0.04 1.49 1.64 1xt9A1 ILE 90 HG13 0.26 -0.05 -0.23 -0.04 1.21 1.16 1xt9A1 ILE 90 HG23 0.18 0.01 -0.37 -0.04 0.93 0.70 1xt9A1 ILE 90 HD13 0.18 0.03 -0.24 -0.04 0.88 0.82 1xt9A1 ASN 91 H 0.09 0.29 0.22 -0.55 8.53 8.57 1xt9A1 ASN 91 HA -0.35 0.30 1.01 -0.75 4.76 4.97 1xt9A1 ASN 91 HB2 -0.26 0.03 0.01 -0.04 2.88 2.62 1xt9A1 ASN 91 HB3 -0.16 0.10 0.10 -0.04 2.79 2.78 1xt9A1 ASN 91 HD21 -1.17 0.02 0.03 -0.04 7.03 5.86 1xt9A1 ASN 91 HD22 -3.15 0.00 -0.03 -0.04 7.74 4.52 1xt9A1 ASP 92 H -0.38 0.15 0.27 -0.55 8.40 7.89 1xt9A1 ASP 92 HA -1.32 0.21 0.65 -0.75 4.63 3.42 1xt9A1 ASP 92 HB2 -0.40 0.08 0.13 -0.04 2.71 2.48 1xt9A1 ASP 92 HB3 -0.28 0.02 0.03 -0.04 2.70 2.44 1xt9A1 ASN 93 H -0.27 0.00 -0.15 -0.55 8.53 7.56 1xt9A1 ASN 93 HA -0.10 -0.04 0.41 -0.75 4.76 4.28 1xt9A1 ASN 93 HB2 -0.15 -0.14 -0.04 -0.04 2.88 2.51 1xt9A1 ASN 93 HB3 -0.11 0.10 0.02 -0.04 2.79 2.76 1xt9A1 ASN 93 HD21 -0.03 0.52 -0.26 -0.04 7.03 7.23 1xt9A1 ASN 93 HD22 -0.05 -0.08 -0.21 -0.04 7.74 7.36 1xt9A1 SER 94 H -0.01 0.08 0.22 -0.55 8.46 8.20 1xt9A1 SER 94 HA 0.02 0.24 0.74 -0.75 4.49 4.74 1xt9A1 SER 94 HB2 0.04 -0.06 0.09 -0.04 3.95 3.97 1xt9A1 SER 94 HB3 0.03 0.02 0.16 -0.04 3.93 4.10 1xt9A1 ASN 95 H -0.02 -0.02 -0.20 -0.55 8.53 7.74 1xt9A1 ASN 95 HA -0.00 0.23 0.87 -0.75 4.76 5.10 1xt9A1 ASN 95 HB2 -0.01 -0.06 -0.01 -0.04 2.88 2.77 1xt9A1 ASN 95 HB3 -0.01 0.10 -0.07 -0.04 2.79 2.77 1xt9A1 ASN 95 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 1xt9A1 ASN 95 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67 1xt9A1 GLN 96 H -0.00 0.10 0.14 -0.55 8.47 8.16 1xt9A1 GLN 96 HA 0.00 0.15 0.47 -0.75 4.36 4.23 1xt9A1 GLN 96 HB2 -0.00 -0.00 0.11 -0.04 2.15 2.21 1xt9A1 GLN 96 HB3 0.00 -0.02 -0.03 -0.04 2.02 1.92 1xt9A1 GLN 96 HG2 0.00 0.05 0.01 -0.04 2.40 2.42 1xt9A1 GLN 96 HG3 0.00 0.00 -0.00 -0.04 2.39 2.35 1xt9A1 GLN 96 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1xt9A1 GLN 96 HE22 0.02 0.03 -0.00 -0.04 7.69 7.70 1xt9A1 ALA 97 H -0.00 -0.09 -0.10 -0.55 8.40 7.66 1xt9A1 ALA 97 HA 0.00 0.05 0.37 -0.75 4.34 4.01 1xt9A1 ALA 97 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.41 1xt9A1 ALA 98 H 0.00 0.05 0.14 -0.55 8.40 8.05 1xt9A1 ALA 98 HA -0.00 0.07 0.39 -0.75 4.34 4.05 1xt9A1 ALA 98 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1xt9A1 GLY 99 H -0.01 0.18 0.19 -0.55 8.43 8.24 1xt9A1 GLY 99 HA2 0.01 0.05 0.26 -0.51 4.01 3.82 1xt9A1 GLY 99 HA3 -0.01 0.09 0.63 -0.51 4.01 4.21 1xt9A1 GLY 100 H -0.03 0.14 0.08 -0.55 8.43 8.08 1xt9A1 GLY 100 HA2 -0.19 -0.13 0.40 -0.51 4.01 3.59 1xt9A1 GLY 100 HA3 -0.28 0.22 0.89 -0.51 4.01 4.33 1xt9A1 THR 101 H -0.24 -0.11 0.20 -0.55 8.28 7.58 1xt9A1 THR 101 HA 0.04 0.29 0.98 -0.75 4.39 4.94 1xt9A1 THR 101 HB -0.06 -0.07 0.05 -0.04 4.32 4.20 1xt9A1 THR 101 HG23 -0.05 0.01 -0.14 -0.04 1.22 1.01 1xt9A1 HIS 102 H -0.29 -0.09 0.23 -0.55 8.41 7.72 1xt9A1 HIS 102 HA -0.41 0.19 0.85 -0.75 4.63 4.51 1xt9A1 HIS 102 HB2 -0.20 0.08 -0.22 -0.04 3.26 2.88 1xt9A1 HIS 102 HB3 -0.15 -0.05 -0.05 -0.04 3.20 2.92 1xt9A1 HIS 102 HD2 0.05 -0.12 -0.23 -0.04 6.97 6.63 1xt9A1 HIS 102 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.64 1xt9A1 TRP 103 H -0.54 0.11 0.13 -0.55 7.97 7.12 1xt9A1 TRP 103 HA -0.16 0.38 0.98 -0.75 4.62 5.07 1xt9A1 TRP 103 HB2 -0.25 -0.16 -0.18 -0.04 3.23 2.60 1xt9A1 TRP 103 HB3 -0.13 0.07 -0.12 -0.04 3.23 3.01 1xt9A1 TRP 103 HD1 -0.19 -0.13 -0.04 -0.04 7.22 6.82 1xt9A1 TRP 103 HE1 -0.05 0.56 -0.07 -0.04 10.20 10.59 1xt9A1 TRP 103 HE3 -0.05 0.20 -0.24 -0.04 7.59 7.45 1xt9A1 TRP 103 HZ2 -0.04 -0.13 -0.20 -0.04 7.44 7.03 1xt9A1 TRP 103 HZ3 -0.03 0.12 -0.15 -0.04 7.13 7.03 1xt9A1 TRP 103 HH2 -0.04 -0.06 -0.05 -0.04 7.19 7.01 1xt9A1 SER 104 H 0.33 0.67 0.34 -0.55 8.46 9.26 1xt9A1 SER 104 HA 0.11 0.10 0.86 -0.75 4.49 4.81 1xt9A1 SER 104 HB2 0.25 -0.05 -0.39 -0.04 3.95 3.72 1xt9A1 SER 104 HB3 0.41 -0.00 -0.16 -0.04 3.93 4.14 1xt9A1 LEU 105 H 0.17 0.54 0.28 -0.55 8.37 8.81 1xt9A1 LEU 105 HA 0.31 0.24 1.14 -0.75 4.35 5.29 1xt9A1 LEU 105 HB2 0.21 -0.06 0.09 -0.04 1.64 1.85 1xt9A1 LEU 105 HB3 0.24 0.01 0.25 -0.04 1.64 2.10 1xt9A1 LEU 105 HG 0.37 0.04 -0.39 -0.04 1.64 1.62 1xt9A1 LEU 105 HD13 0.46 0.05 -0.00 -0.04 0.93 1.40 1xt9A1 LEU 105 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.83 1xt9A1 LEU 106 H 0.37 0.78 0.41 -0.55 8.37 9.38 1xt9A1 LEU 106 HA 0.42 0.13 0.96 -0.75 4.35 5.10 1xt9A1 LEU 106 HB2 0.30 -0.07 -0.00 -0.04 1.64 1.83 1xt9A1 LEU 106 HB3 0.31 -0.01 0.03 -0.04 1.64 1.94 1xt9A1 LEU 106 HG 0.16 -0.05 -0.08 -0.04 1.64 1.63 1xt9A1 LEU 106 HD13 0.12 0.01 -0.16 -0.04 0.93 0.86 1xt9A1 LEU 106 HD23 0.28 0.02 -0.15 -0.04 0.89 1.00 1xt9A1 VAL 107 H 0.34 0.62 0.34 -0.55 8.24 9.00 1xt9A1 VAL 107 HA 0.08 0.35 1.35 -0.75 4.13 5.16 1xt9A1 VAL 107 HB 0.37 -0.03 0.18 -0.04 2.12 2.60 1xt9A1 VAL 107 HG13 -0.22 0.00 -0.19 -0.04 0.97 0.53 1xt9A1 VAL 107 HG23 0.31 -0.02 -0.24 -0.04 0.95 0.96 1xt9A1 TYR 108 H 0.03 0.73 0.32 -0.55 8.29 8.82 1xt9A1 TYR 108 HA -0.36 0.18 0.93 -0.75 4.56 4.55 1xt9A1 TYR 108 HB2 -0.50 -0.01 -0.06 -0.04 3.06 2.45 1xt9A1 TYR 108 HB3 -0.18 -0.01 0.13 -0.04 2.98 2.87 1xt9A1 TYR 108 HD2 -0.73 0.00 -0.25 -0.04 7.15 6.13 1xt9A1 TYR 108 HE2 -0.20 0.10 -0.16 -0.04 6.85 6.55 1xt9A1 LEU 109 H -0.54 0.62 0.21 -0.55 8.37 8.10 1xt9A1 LEU 109 HA -0.54 0.34 1.03 -0.75 4.35 4.43 1xt9A1 LEU 109 HB2 -0.01 0.13 0.15 -0.04 1.64 1.88 1xt9A1 LEU 109 HB3 -0.25 -0.26 0.15 -0.04 1.64 1.23 1xt9A1 LEU 109 HG -0.53 0.03 0.04 -0.04 1.64 1.14 1xt9A1 LEU 109 HD13 -0.27 0.03 -0.21 -0.04 0.93 0.44 1xt9A1 LEU 109 HD23 -0.34 -0.00 -0.05 -0.04 0.89 0.46 1xt9A1 GLN 110 H -0.68 0.48 0.04 -0.55 8.47 7.77 1xt9A1 GLN 110 HA -0.28 -0.02 0.41 -0.75 4.36 3.72 1xt9A1 GLN 110 HB2 -0.04 0.15 0.15 -0.04 2.15 2.37 1xt9A1 GLN 110 HB3 -0.15 -0.00 0.19 -0.04 2.02 2.01 1xt9A1 GLN 110 HG2 -0.03 -0.03 -0.07 -0.04 2.40 2.24 1xt9A1 GLN 110 HG3 0.09 -0.08 0.05 -0.04 2.39 2.42 1xt9A1 GLN 110 HE21 0.04 0.11 -0.08 -0.04 6.97 7.00 1xt9A1 GLN 110 HE22 0.09 -0.09 0.00 -0.04 7.69 7.65 1xt9A1 ASP 111 H -0.28 0.19 -0.16 -0.55 8.40 7.61 1xt9A1 ASP 111 HA -0.13 0.07 0.39 -0.75 4.63 4.20 1xt9A1 ASP 111 HB2 -0.27 0.07 0.15 -0.04 2.71 2.62 1xt9A1 ASP 111 HB3 -0.24 -0.11 0.09 -0.04 2.70 2.40 1xt9A1 LYS 112 H -0.17 0.07 -0.15 -0.55 8.42 7.61 1xt9A1 LYS 112 HA -0.04 0.13 0.55 -0.75 4.32 4.20 1xt9A1 LYS 112 HB2 0.12 0.02 0.02 -0.04 1.87 1.99 1xt9A1 LYS 112 HB3 0.12 -0.01 0.06 -0.04 1.79 1.92 1xt9A1 LYS 112 HG2 -0.04 0.03 -0.05 -0.04 1.46 1.36 1xt9A1 LYS 112 HG3 -0.13 -0.07 -0.03 -0.04 1.46 1.19 1xt9A1 LYS 112 HD2 -0.21 -0.01 -0.03 -0.04 1.69 1.40 1xt9A1 LYS 112 HD3 0.06 -0.01 -0.03 -0.04 1.68 1.65 1xt9A1 LYS 112 HE2 -0.20 0.01 -0.03 -0.04 2.99 2.73 1xt9A1 LYS 112 HE3 -0.21 -0.03 -0.04 -0.04 2.99 2.67 1xt9A1 ASN 113 H -0.14 0.18 -0.58 -0.55 8.53 7.44 1xt9A1 ASN 113 HA -0.03 -0.11 0.33 -0.75 4.76 4.20 1xt9A1 ASN 113 HB2 -0.01 0.10 0.00 -0.04 2.88 2.93 1xt9A1 ASN 113 HB3 0.00 0.09 0.19 -0.04 2.79 3.03 1xt9A1 ASN 113 HD21 0.04 -0.15 -0.26 -0.04 7.03 6.62 1xt9A1 ASN 113 HD22 0.03 0.10 0.14 -0.04 7.74 7.97 1xt9A1 SER 114 H -0.20 0.24 -0.04 -0.55 8.46 7.91 1xt9A1 SER 114 HA -0.02 0.11 0.54 -0.75 4.49 4.37 1xt9A1 SER 114 HB2 -0.10 0.08 0.07 -0.04 3.95 3.96 1xt9A1 SER 114 HB3 -0.08 -0.03 -0.35 -0.04 3.93 3.42 1xt9A1 PHE 115 H 0.05 0.72 0.35 -0.55 8.34 8.91 1xt9A1 PHE 115 HA -0.00 0.22 0.92 -0.75 4.62 5.00 1xt9A1 PHE 115 HB2 -0.20 -0.02 0.14 -0.04 3.15 3.03 1xt9A1 PHE 115 HB3 -0.23 -0.07 -0.06 -0.04 3.06 2.66 1xt9A1 PHE 115 HD2 0.11 0.02 -0.19 -0.04 7.28 7.18 1xt9A1 PHE 115 HE2 0.05 0.04 -0.19 -0.04 7.38 7.23 1xt9A1 PHE 115 HZ -0.10 0.09 -0.23 -0.04 7.32 7.04 1xt9A1 PHE 116 H 0.22 0.59 0.37 -0.55 8.34 8.96 1xt9A1 PHE 116 HA -0.14 0.25 0.94 -0.75 4.62 4.92 1xt9A1 PHE 116 HB2 0.18 0.02 0.14 -0.04 3.15 3.45 1xt9A1 PHE 116 HB3 -0.00 -0.06 -0.02 -0.04 3.06 2.94 1xt9A1 PHE 116 HD2 -0.07 0.02 -0.10 -0.04 7.28 7.09 1xt9A1 PHE 116 HE2 -0.08 -0.01 -0.11 -0.04 7.38 7.14 1xt9A1 PHE 116 HZ -0.05 0.03 -0.11 -0.04 7.32 7.15 1xt9A1 HIS 117 H -0.06 0.62 0.35 -0.55 8.41 8.77 1xt9A1 HIS 117 HA 0.17 0.29 1.07 -0.75 4.63 5.41 1xt9A1 HIS 117 HB2 -0.20 0.03 -0.09 -0.04 3.26 2.96 1xt9A1 HIS 117 HB3 -0.01 -0.05 0.13 -0.04 3.20 3.23 1xt9A1 HIS 117 HD2 0.22 0.16 -0.31 -0.04 6.97 6.99 1xt9A1 HIS 117 HE1 0.19 -0.25 -0.50 -0.04 7.75 7.16 1xt9A1 TYR 118 H 0.35 0.71 0.29 -0.55 8.29 9.09 1xt9A1 TYR 118 HA -0.02 0.21 0.88 -0.75 4.56 4.87 1xt9A1 TYR 118 HB2 0.09 -0.01 0.19 -0.04 3.06 3.29 1xt9A1 TYR 118 HB3 0.05 -0.01 -0.02 -0.04 2.98 2.95 1xt9A1 TYR 118 HD2 0.10 0.04 -0.13 -0.04 7.15 7.12 1xt9A1 TYR 118 HE2 0.07 0.03 -0.10 -0.04 6.85 6.81 1xt9A1 ASP 119 H -0.09 0.34 0.07 -0.55 8.40 8.18 1xt9A1 ASP 119 HA -0.00 0.15 0.97 -0.75 4.63 4.99 1xt9A1 ASP 119 HB2 -0.34 0.05 -0.16 -0.04 2.71 2.23 1xt9A1 ASP 119 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.64 1xt9A1 SER 120 H 0.06 0.20 0.13 -0.55 8.46 8.30 1xt9A1 SER 120 HA -0.16 0.64 0.48 -0.75 4.49 4.70 1xt9A1 SER 120 HB2 -0.76 -0.11 0.17 -0.04 3.95 3.21 1xt9A1 SER 120 HB3 -0.30 0.02 0.08 -0.04 3.93 3.69 1xt9A1 HIS 121 H 0.16 -0.05 -0.75 -0.55 8.41 7.23 1xt9A1 HIS 121 HA -0.06 0.23 0.82 -0.75 4.63 4.85 1xt9A1 HIS 121 HB2 -0.05 0.01 -0.12 -0.04 3.26 3.05 1xt9A1 HIS 121 HB3 -0.35 -0.10 0.11 -0.04 3.20 2.82 1xt9A1 HIS 121 HD2 -0.07 0.06 0.03 -0.04 6.97 6.95 1xt9A1 HIS 121 HE1 -0.06 0.02 -0.04 -0.04 7.75 7.63 1xt9A1 SER 122 H -0.20 0.24 0.01 -0.55 8.46 7.96 1xt9A1 SER 122 HA -0.05 0.02 0.38 -0.75 4.49 4.09 1xt9A1 SER 122 HB2 -0.07 0.05 0.06 -0.04 3.95 3.95 1xt9A1 SER 122 HB3 -0.16 0.05 0.12 -0.04 3.93 3.89 1xt9A1 ARG 123 H 0.05 0.10 0.02 -0.55 8.46 8.08 1xt9A1 ARG 123 HA 0.16 -0.09 0.31 -0.75 4.34 3.97 1xt9A1 ARG 123 HB2 0.04 0.25 -0.19 -0.04 1.90 1.96 1xt9A1 ARG 123 HB3 0.07 -0.04 0.18 -0.04 1.80 1.97 1xt9A1 ARG 123 HG2 0.10 -0.02 0.03 -0.04 1.67 1.74 1xt9A1 ARG 123 HG3 0.04 -0.04 -0.15 -0.04 1.67 1.47 1xt9A1 ARG 123 HD2 0.03 0.05 -0.06 -0.04 3.22 3.20 1xt9A1 ARG 123 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.22 1xt9A1 SER 124 H 0.10 0.54 -0.22 -0.55 8.46 8.33 1xt9A1 SER 124 HA 0.06 0.14 0.44 -0.75 4.49 4.37 1xt9A1 SER 124 HB2 -0.12 -0.12 0.04 -0.04 3.95 3.71 1xt9A1 SER 124 HB3 -0.12 -0.03 0.01 -0.04 3.93 3.74 1xt9A1 ASN 125 H 0.29 0.05 -0.27 -0.55 8.53 8.06 1xt9A1 ASN 125 HA 0.40 0.23 0.68 -0.75 4.76 5.32 1xt9A1 ASN 125 HB2 0.43 -0.03 -0.15 -0.04 2.88 3.09 1xt9A1 ASN 125 HB3 0.37 -0.02 -0.12 -0.04 2.79 2.99 1xt9A1 ASN 125 HD21 0.00 0.20 -0.40 -0.04 7.03 6.79 1xt9A1 ASN 125 HD22 0.22 -0.03 -0.38 -0.04 7.74 7.50 1xt9A1 SER 126 H 0.20 0.35 -0.56 -0.55 8.46 7.90 1xt9A1 SER 126 HA 0.11 0.01 0.22 -0.75 4.49 4.07 1xt9A1 SER 126 HB2 0.14 -0.06 0.11 -0.04 3.95 4.10 1xt9A1 SER 126 HB3 0.04 0.11 0.06 -0.04 3.93 4.10 1xt9A1 VAL 127 H -0.07 0.19 -0.28 -0.55 8.24 7.54 1xt9A1 VAL 127 HA -0.19 0.10 0.38 -0.75 4.13 3.67 1xt9A1 VAL 127 HB -0.47 -0.01 0.04 -0.04 2.12 1.63 1xt9A1 VAL 127 HG13 -0.21 0.02 -0.08 -0.04 0.97 0.66 1xt9A1 VAL 127 HG23 -0.12 0.02 0.01 -0.04 0.95 0.82 1xt9A1 HIS 128 H -0.30 0.11 -0.15 -0.55 8.41 7.53 1xt9A1 HIS 128 HA -0.04 0.11 0.37 -0.75 4.63 4.32 1xt9A1 HIS 128 HB2 0.04 -0.02 -0.06 -0.04 3.26 3.18 1xt9A1 HIS 128 HB3 0.01 0.12 -0.02 -0.04 3.20 3.28 1xt9A1 HIS 128 HD2 0.04 -0.08 0.06 -0.04 6.97 6.94 1xt9A1 HIS 128 HE1 -0.02 0.06 0.03 -0.04 7.75 7.77 1xt9A1 ALA 129 H 0.00 0.54 -0.32 -0.55 8.40 8.08 1xt9A1 ALA 129 HA 0.04 0.02 0.28 -0.75 4.34 3.93 1xt9A1 ALA 129 HB3 -0.38 0.00 -0.13 -0.04 1.41 0.86 1xt9A1 LYS 130 H -0.22 0.40 -0.28 -0.55 8.42 7.77 1xt9A1 LYS 130 HA -0.52 0.01 0.45 -0.75 4.32 3.50 1xt9A1 LYS 130 HB2 -0.35 0.11 0.19 -0.04 1.87 1.78 1xt9A1 LYS 130 HB3 -0.42 -0.01 -0.02 -0.04 1.79 1.30 1xt9A1 LYS 130 HG2 -1.70 -0.03 -0.02 -0.04 1.46 -0.34 1xt9A1 LYS 130 HG3 -1.15 0.04 -0.00 -0.04 1.46 0.30 1xt9A1 LYS 130 HD2 -0.34 -0.02 -0.10 -0.04 1.69 1.19 1xt9A1 LYS 130 HD3 -0.40 0.01 -0.03 -0.04 1.68 1.22 1xt9A1 LYS 130 HE2 -0.44 0.03 -0.05 -0.04 2.99 2.48 1xt9A1 LYS 130 HE3 -0.42 -0.05 -0.08 -0.04 2.99 2.40 1xt9A1 GLN 131 H -0.15 0.66 -0.05 -0.55 8.47 8.39 1xt9A1 GLN 131 HA -0.11 -0.00 0.32 -0.75 4.36 3.81 1xt9A1 GLN 131 HB2 -0.10 0.05 0.12 -0.04 2.15 2.18 1xt9A1 GLN 131 HB3 -0.04 0.09 0.10 -0.04 2.02 2.13 1xt9A1 GLN 131 HG2 -0.05 0.13 -0.05 -0.04 2.40 2.39 1xt9A1 GLN 131 HG3 -0.08 -0.06 0.02 -0.04 2.39 2.24 1xt9A1 GLN 131 HE21 -0.03 -0.04 -0.06 -0.04 6.97 6.80 1xt9A1 GLN 131 HE22 -0.11 -0.04 -0.09 -0.04 7.69 7.40 1xt9A1 VAL 132 H -0.04 0.49 -0.28 -0.55 8.24 7.86 1xt9A1 VAL 132 HA -0.02 0.10 0.22 -0.75 4.13 3.67 1xt9A1 VAL 132 HB 0.02 0.05 -0.00 -0.04 2.12 2.15 1xt9A1 VAL 132 HG13 0.07 -0.02 -0.26 -0.04 0.97 0.72 1xt9A1 VAL 132 HG23 0.07 0.05 -0.04 -0.04 0.95 0.99 1xt9A1 ALA 133 H -0.18 0.40 -0.28 -0.55 8.40 7.80 1xt9A1 ALA 133 HA -0.77 -0.00 0.32 -0.75 4.34 3.13 1xt9A1 ALA 133 HB3 -0.66 0.00 0.05 -0.04 1.41 0.77 1xt9A1 GLU 134 H -0.18 0.70 -0.01 -0.55 8.60 8.57 1xt9A1 GLU 134 HA -0.05 0.02 0.38 -0.75 4.29 3.88 1xt9A1 GLU 134 HB2 -0.09 0.12 0.06 -0.04 2.09 2.15 1xt9A1 GLU 134 HB3 -0.06 -0.03 0.01 -0.04 1.99 1.87 1xt9A1 GLU 134 HG2 -0.10 -0.04 0.01 -0.04 2.34 2.18 1xt9A1 GLU 134 HG3 -0.17 0.09 0.04 -0.04 2.34 2.26 1xt9A1 LYS 135 H -0.07 0.51 -0.35 -0.55 8.42 7.95 1xt9A1 LYS 135 HA -0.01 0.04 0.45 -0.75 4.32 4.05 1xt9A1 LYS 135 HB2 -0.04 0.05 -0.03 -0.04 1.87 1.81 1xt9A1 LYS 135 HB3 -0.03 0.01 0.12 -0.04 1.79 1.84 1xt9A1 LYS 135 HG2 -0.04 -0.12 -0.01 -0.04 1.46 1.25 1xt9A1 LYS 135 HG3 -0.06 0.29 0.11 -0.04 1.46 1.76 1xt9A1 LYS 135 HD2 -0.06 -0.13 -0.04 -0.04 1.69 1.42 1xt9A1 LYS 135 HD3 -0.05 -0.02 -0.10 -0.04 1.68 1.47 1xt9A1 LYS 135 HE2 -0.06 -0.15 -0.02 -0.04 2.99 2.72 1xt9A1 LYS 135 HE3 -0.08 0.14 -0.25 -0.04 2.99 2.76 1xt9A1 LEU 136 H -0.00 0.36 -0.72 -0.55 8.37 7.46 1xt9A1 LEU 136 HA 0.10 0.06 0.85 -0.75 4.35 4.60 1xt9A1 LEU 136 HB2 0.05 0.31 -0.07 -0.04 1.64 1.89 1xt9A1 LEU 136 HB3 0.19 0.03 -0.04 -0.04 1.64 1.77 1xt9A1 LEU 136 HG 0.12 -0.06 -0.08 -0.04 1.64 1.57 1xt9A1 LEU 136 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 1xt9A1 LEU 136 HD23 0.21 -0.02 -0.16 -0.04 0.89 0.87 1xt9A1 GLU 137 H 0.05 0.25 -0.07 -0.55 8.60 8.29 1xt9A1 GLU 137 HA 0.12 0.03 0.33 -0.75 4.29 4.01 1xt9A1 GLU 137 HB2 0.10 -0.03 0.10 -0.04 2.09 2.21 1xt9A1 GLU 137 HB3 0.05 0.13 0.15 -0.04 1.99 2.27 1xt9A1 GLU 137 HG2 0.05 0.05 0.21 -0.04 2.34 2.61 1xt9A1 GLU 137 HG3 0.10 -0.05 0.10 -0.04 2.34 2.45 1xt9A1 ALA 138 H 0.11 -0.11 -1.71 -0.55 8.40 6.15 1xt9A1 ALA 138 HA 0.04 0.19 0.83 -0.75 4.34 4.64 1xt9A1 ALA 138 HB3 0.13 -0.03 -0.04 -0.04 1.41 1.43 1xt9A1 PHE 139 H 0.42 0.09 0.07 -0.55 8.34 8.37 1xt9A1 PHE 139 HA 0.02 0.01 0.32 -0.75 4.62 4.22 1xt9A1 PHE 139 HB2 0.04 0.03 0.11 -0.04 3.15 3.29 1xt9A1 PHE 139 HB3 0.03 -0.04 -0.01 -0.04 3.06 3.01 1xt9A1 PHE 139 HD2 0.05 0.01 0.02 -0.04 7.28 7.31 1xt9A1 PHE 139 HE2 0.06 0.02 0.01 -0.04 7.38 7.44 1xt9A1 PHE 139 HZ 0.08 -0.22 0.03 -0.04 7.32 7.16 1xt9A1 LEU 140 H 0.08 0.31 -0.69 -0.55 8.37 7.51 1xt9A1 LEU 140 HA -0.01 0.12 0.48 -0.75 4.35 4.19 1xt9A1 LEU 140 HB2 -0.18 -0.09 -0.00 -0.04 1.64 1.33 1xt9A1 LEU 140 HB3 -0.02 0.00 -0.34 -0.04 1.64 1.25 1xt9A1 LEU 140 HG -0.06 0.10 -0.19 -0.04 1.64 1.45 1xt9A1 LEU 140 HD13 -0.82 -0.02 -0.50 -0.04 0.93 -0.44 1xt9A1 LEU 140 HD23 -0.23 -0.02 -0.19 -0.04 0.89 0.40 1xt9A1 GLY 141 H -0.09 0.06 -0.06 -0.55 8.43 7.80 1xt9A1 GLY 141 HA2 0.00 -0.13 0.30 -0.51 4.01 3.67 1xt9A1 GLY 141 HA3 -0.02 0.22 0.65 -0.51 4.01 4.36 1xt9A1 ARG 142 H 0.08 0.04 0.05 -0.55 8.46 8.07 1xt9A1 ARG 142 HA 0.03 0.03 0.30 -0.75 4.34 3.94 1xt9A1 ARG 142 HB2 0.04 -0.03 0.01 -0.04 1.90 1.87 1xt9A1 ARG 142 HB3 0.02 0.03 -0.15 -0.04 1.80 1.67 1xt9A1 ARG 142 HG2 0.04 -0.01 0.09 -0.04 1.67 1.74 1xt9A1 ARG 142 HG3 0.02 0.06 0.05 -0.04 1.67 1.75 1xt9A1 ARG 142 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1xt9A1 ARG 142 HD3 0.01 -0.03 0.06 -0.04 3.22 3.22 1xt9A1 LYS 143 H 0.01 0.11 0.13 -0.55 8.42 8.12 1xt9A1 LYS 143 HA 0.01 0.20 0.79 -0.75 4.32 4.57 1xt9A1 LYS 143 HB2 0.00 -0.04 0.16 -0.04 1.87 1.95 1xt9A1 LYS 143 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 1xt9A1 LYS 143 HG2 -0.00 0.09 -0.01 -0.04 1.46 1.49 1xt9A1 LYS 143 HG3 0.00 0.02 -0.03 -0.04 1.46 1.41 1xt9A1 LYS 143 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 1xt9A1 LYS 143 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 1xt9A1 LYS 143 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 1xt9A1 LYS 143 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 1xt9A1 GLY 144 H 0.01 0.23 0.16 -0.55 8.43 8.28 1xt9A1 GLY 144 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 1xt9A1 GLY 144 HA3 0.01 0.06 0.48 -0.51 4.01 4.04 1xt9A1 ASP 145 H 0.02 0.17 -0.42 -0.55 8.40 7.62 1xt9A1 ASP 145 HA 0.01 0.24 0.92 -0.75 4.63 5.05 1xt9A1 ASP 145 HB2 0.02 -0.02 -0.21 -0.04 2.71 2.46 1xt9A1 ASP 145 HB3 0.02 -0.12 0.11 -0.04 2.70 2.67 1xt9A1 LYS 146 H 0.02 0.21 0.11 -0.55 8.42 8.21 1xt9A1 LYS 146 HA 0.03 0.17 0.92 -0.75 4.32 4.69 1xt9A1 LYS 146 HB2 0.02 0.01 -0.03 -0.04 1.87 1.83 1xt9A1 LYS 146 HB3 0.02 0.01 0.16 -0.04 1.79 1.93 1xt9A1 LYS 146 HG2 0.03 -0.01 -0.45 -0.04 1.46 0.99 1xt9A1 LYS 146 HG3 0.03 0.01 -0.09 -0.04 1.46 1.37 1xt9A1 LYS 146 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.63 1xt9A1 LYS 146 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1xt9A1 LYS 146 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 1xt9A1 LYS 146 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.87 1xt9A1 LEU 147 H 0.06 0.20 0.05 -0.55 8.37 8.14 1xt9A1 LEU 147 HA 0.10 0.26 0.79 -0.75 4.35 4.74 1xt9A1 LEU 147 HB2 0.11 0.04 0.11 -0.04 1.64 1.85 1xt9A1 LEU 147 HB3 0.22 -0.03 0.05 -0.04 1.64 1.83 1xt9A1 LEU 147 HG 0.11 -0.04 -0.12 -0.04 1.64 1.55 1xt9A1 LEU 147 HD13 0.19 0.02 -0.07 -0.04 0.93 1.02 1xt9A1 LEU 147 HD23 0.20 0.02 -0.23 -0.04 0.89 0.85 1xt9A1 ALA 148 H 0.05 0.48 0.20 -0.55 8.40 8.58 1xt9A1 ALA 148 HA 0.07 0.07 0.58 -0.75 4.34 4.31 1xt9A1 ALA 148 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1xt9A1 PHE 149 H 0.15 0.24 0.18 -0.55 8.34 8.36 1xt9A1 PHE 149 HA 0.01 0.10 0.89 -0.75 4.62 4.87 1xt9A1 PHE 149 HB2 -0.03 0.08 -0.08 -0.04 3.15 3.08 1xt9A1 PHE 149 HB3 -0.04 -0.01 0.11 -0.04 3.06 3.08 1xt9A1 PHE 149 HD2 -0.14 0.01 -0.31 -0.04 7.28 6.79 1xt9A1 PHE 149 HE2 -0.11 0.04 -0.36 -0.04 7.38 6.90 1xt9A1 PHE 149 HZ -0.28 -0.09 -0.23 -0.04 7.32 6.69 1xt9A1 VAL 150 H -0.57 0.63 0.16 -0.55 8.24 7.91 1xt9A1 VAL 150 HA 0.04 0.19 1.07 -0.75 4.13 4.67 1xt9A1 VAL 150 HB -0.04 0.03 -0.01 -0.04 2.12 2.06 1xt9A1 VAL 150 HG13 -0.57 0.08 -0.14 -0.04 0.97 0.30 1xt9A1 VAL 150 HG23 0.09 -0.01 -0.32 -0.04 0.95 0.66 1xt9A1 GLU 151 H 0.07 0.21 0.12 -0.55 8.60 8.46 1xt9A1 GLU 151 HA 0.07 0.07 0.75 -0.75 4.29 4.43 1xt9A1 GLU 151 HB2 0.08 0.01 0.19 -0.04 2.09 2.34 1xt9A1 GLU 151 HB3 0.07 0.03 0.00 -0.04 1.99 2.05 1xt9A1 GLU 151 HG2 0.31 0.01 -0.05 -0.04 2.34 2.57 1xt9A1 GLU 151 HG3 0.15 0.01 0.02 -0.04 2.34 2.48 1xt9A1 GLU 152 H -0.16 0.33 0.22 -0.55 8.60 8.45 1xt9A1 GLU 152 HA -0.07 0.08 0.53 -0.75 4.29 4.08 1xt9A1 GLU 152 HB2 -0.93 0.00 -0.09 -0.04 2.09 1.04 1xt9A1 GLU 152 HB3 -0.46 0.10 -0.14 -0.04 1.99 1.45 1xt9A1 GLU 152 HG2 0.05 -0.02 -0.09 -0.04 2.34 2.23 1xt9A1 GLU 152 HG3 -0.40 0.01 -0.09 -0.04 2.34 1.82 1xt9A1 LYS 153 H -0.05 0.13 0.14 -0.55 8.42 8.09 1xt9A1 LYS 153 HA -0.03 0.03 0.48 -0.75 4.32 4.06 1xt9A1 LYS 153 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 1xt9A1 LYS 153 HB3 -0.01 -0.04 0.17 -0.04 1.79 1.87 1xt9A1 LYS 153 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1xt9A1 LYS 153 HG3 -0.00 0.04 -0.16 -0.04 1.46 1.29 1xt9A1 LYS 153 HD2 -0.02 -0.00 0.05 -0.04 1.69 1.68 1xt9A1 LYS 153 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1xt9A1 LYS 153 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1xt9A1 LYS 153 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.92 1xt9A1 ALA 154 H -0.02 0.16 0.19 -0.55 8.40 8.18 1xt9A1 ALA 154 HA 0.10 0.20 0.91 -0.75 4.34 4.79 1xt9A1 ALA 154 HB3 0.08 0.01 -0.10 -0.04 1.41 1.37 1xt9A1 PRO 155 HA 0.04 0.04 0.38 -0.51 4.44 4.39 1xt9A1 PRO 155 HB2 0.30 -0.10 -0.01 -0.04 2.28 2.43 1xt9A1 PRO 155 HB3 0.27 0.29 0.05 -0.04 2.02 2.58 1xt9A1 PRO 155 HG2 0.16 -0.00 -0.04 -0.04 2.03 2.10 1xt9A1 PRO 155 HG3 0.10 0.07 -0.21 -0.04 2.03 1.96 1xt9A1 PRO 155 HD2 0.20 0.05 0.06 -0.04 3.68 3.94 1xt9A1 PRO 155 HD3 0.16 0.11 0.08 -0.04 3.65 3.96 1xt9A1 ALA 156 H -0.04 0.13 0.21 -0.55 8.40 8.16 1xt9A1 ALA 156 HA -0.21 0.22 0.95 -0.75 4.34 4.56 1xt9A1 ALA 156 HB3 -0.09 0.01 0.13 -0.04 1.41 1.42 1xt9A1 GLN 157 H -0.31 0.61 0.37 -0.55 8.47 8.59 1xt9A1 GLN 157 HA -0.11 -0.00 0.48 -0.75 4.36 3.97 1xt9A1 GLN 157 HB2 0.05 -0.19 0.07 -0.04 2.15 2.04 1xt9A1 GLN 157 HB3 -0.38 -0.05 0.06 -0.04 2.02 1.62 1xt9A1 GLN 157 HG2 0.02 0.16 0.16 -0.04 2.40 2.70 1xt9A1 GLN 157 HG3 0.03 0.21 -0.08 -0.04 2.39 2.51 1xt9A1 GLN 157 HE21 0.02 -0.04 -0.11 -0.04 6.97 6.81 1xt9A1 GLN 157 HE22 -0.00 0.62 0.22 -0.04 7.69 8.49 1xt9A1 GLN 158 H 0.07 0.04 0.21 -0.55 8.47 8.25 1xt9A1 GLN 158 HA 0.01 0.27 0.91 -0.75 4.36 4.80 1xt9A1 GLN 158 HB2 0.05 -0.08 0.13 -0.04 2.15 2.21 1xt9A1 GLN 158 HB3 0.03 0.02 0.21 -0.04 2.02 2.23 1xt9A1 GLN 158 HG2 0.02 0.07 -0.04 -0.04 2.40 2.40 1xt9A1 GLN 158 HG3 0.05 0.09 -0.04 -0.04 2.39 2.45 1xt9A1 GLN 158 HE21 0.04 -0.02 0.05 -0.04 6.97 7.00 1xt9A1 GLN 158 HE22 0.03 0.06 0.04 -0.04 7.69 7.77 1xt9A1 ASN 159 H -0.04 0.05 0.01 -0.55 8.53 7.99 1xt9A1 ASN 159 HA -0.03 0.29 0.77 -0.75 4.76 5.04 1xt9A1 ASN 159 HB2 -0.41 -0.03 0.20 -0.04 2.88 2.60 1xt9A1 ASN 159 HB3 -0.15 0.15 0.00 -0.04 2.79 2.75 1xt9A1 ASN 159 HD21 -0.22 0.02 0.00 -0.04 7.03 6.80 1xt9A1 ASN 159 HD22 -0.15 0.12 -0.03 -0.04 7.74 7.64 1xt9A1 SER 160 H 0.00 0.22 0.15 -0.55 8.46 8.28 1xt9A1 SER 160 HA 0.00 0.22 0.76 -0.75 4.49 4.71 1xt9A1 SER 160 HB2 0.17 0.05 0.18 -0.04 3.95 4.31 1xt9A1 SER 160 HB3 0.10 0.03 0.07 -0.04 3.93 4.10 1xt9A1 TYR 161 H -0.47 -0.04 -0.15 -0.55 8.29 7.08 1xt9A1 TYR 161 HA -0.09 0.31 1.16 -0.75 4.56 5.18 1xt9A1 TYR 161 HB2 0.34 0.16 -0.21 -0.04 3.06 3.31 1xt9A1 TYR 161 HB3 0.43 0.10 -0.12 -0.04 2.98 3.35 1xt9A1 TYR 161 HD2 0.15 0.04 -0.20 -0.04 7.15 7.10 1xt9A1 TYR 161 HE2 0.09 0.05 0.01 -0.04 6.85 6.95 1xt9A1 ASP 162 H -0.17 0.06 -0.04 -0.55 8.40 7.71 1xt9A1 ASP 162 HA 0.19 0.27 0.64 -0.75 4.63 4.98 1xt9A1 ASP 162 HB2 0.07 -0.04 0.08 -0.04 2.71 2.78 1xt9A1 ASP 162 HB3 0.14 -0.03 0.10 -0.04 2.70 2.87 1xt9A1 CYS 163 H 0.05 0.23 -0.42 -0.55 8.50 7.81 1xt9A1 CYS 163 HA 0.18 0.04 0.33 -0.75 4.58 4.38 1xt9A1 CYS 163 HB2 -0.26 0.14 0.13 -0.04 2.97 2.94 1xt9A1 CYS 163 HB3 0.08 0.08 0.09 -0.04 2.97 3.18 1xt9A1 GLY 164 H 0.11 0.22 -0.21 -0.55 8.43 8.01 1xt9A1 GLY 164 HA2 -0.22 0.04 0.35 -0.51 4.01 3.68 1xt9A1 GLY 164 HA3 -0.14 0.08 0.24 -0.51 4.01 3.68 1xt9A1 MET 165 H 0.02 0.24 -0.25 -0.55 8.47 7.94 1xt9A1 MET 165 HA -0.14 0.08 0.51 -0.75 4.52 4.21 1xt9A1 MET 165 HB2 -0.05 0.08 0.11 -0.04 2.15 2.24 1xt9A1 MET 165 HB3 -0.11 -0.00 -0.01 -0.04 2.03 1.87 1xt9A1 MET 165 HG2 -0.00 -0.02 -0.01 -0.04 2.63 2.56 1xt9A1 MET 165 HG3 0.01 0.07 -0.01 -0.04 2.56 2.59 1xt9A1 MET 165 HE3 0.04 0.02 -0.12 -0.04 2.10 2.00 1xt9A1 TYR 166 H 0.18 0.43 -0.16 -0.55 8.29 8.19 1xt9A1 TYR 166 HA 0.06 0.04 0.39 -0.75 4.56 4.29 1xt9A1 TYR 166 HB2 0.04 0.09 0.15 -0.04 3.06 3.30 1xt9A1 TYR 166 HB3 0.06 -0.00 -0.04 -0.04 2.98 2.95 1xt9A1 TYR 166 HD2 0.05 0.05 -0.17 -0.04 7.15 7.03 1xt9A1 TYR 166 HE2 0.03 0.02 -0.15 -0.04 6.85 6.71 1xt9A1 VAL 167 H 0.08 0.42 -0.21 -0.55 8.24 7.98 1xt9A1 VAL 167 HA 0.12 0.02 0.34 -0.75 4.13 3.86 1xt9A1 VAL 167 HB -0.13 0.14 0.07 -0.04 2.12 2.16 1xt9A1 VAL 167 HG13 0.04 -0.01 -0.20 -0.04 0.97 0.76 1xt9A1 VAL 167 HG23 0.11 0.01 -0.26 -0.04 0.95 0.77 1xt9A1 ILE 168 H -0.08 0.39 -0.24 -0.55 8.25 7.77 1xt9A1 ILE 168 HA 0.13 0.04 0.36 -0.75 4.18 3.95 1xt9A1 ILE 168 HB -0.19 0.08 0.09 -0.04 1.89 1.84 1xt9A1 ILE 168 HG12 -0.31 0.35 0.12 -0.04 1.49 1.61 1xt9A1 ILE 168 HG13 -0.58 -0.03 -0.04 -0.04 1.21 0.52 1xt9A1 ILE 168 HG23 -0.49 -0.01 -0.09 -0.04 0.93 0.31 1xt9A1 ILE 168 HD13 -0.42 -0.05 -0.02 -0.04 0.88 0.34 1xt9A1 CYS 169 H 0.03 0.76 -0.08 -0.55 8.50 8.66 1xt9A1 CYS 169 HA 0.20 0.03 0.43 -0.75 4.58 4.50 1xt9A1 CYS 169 HB2 0.02 0.03 0.09 -0.04 2.97 3.07 1xt9A1 CYS 169 HB3 0.18 -0.05 -0.05 -0.04 2.97 3.01 1xt9A1 ASN 170 H 0.07 0.80 -0.08 -0.55 8.53 8.77 1xt9A1 ASN 170 HA -0.06 -0.03 0.39 -0.75 4.76 4.31 1xt9A1 ASN 170 HB2 0.02 0.13 0.15 -0.04 2.88 3.14 1xt9A1 ASN 170 HB3 -0.23 -0.03 -0.05 -0.04 2.79 2.44 1xt9A1 ASN 170 HD21 0.22 -0.05 -0.11 -0.04 7.03 7.05 1xt9A1 ASN 170 HD22 0.16 0.00 -0.20 -0.04 7.74 7.67 1xt9A1 THR 171 H -0.02 0.48 -0.26 -0.55 8.28 7.93 1xt9A1 THR 171 HA -0.50 0.00 0.26 -0.75 4.39 3.40 1xt9A1 THR 171 HB 0.02 0.10 0.09 -0.04 4.32 4.49 1xt9A1 THR 171 HG23 -1.09 -0.02 -0.13 -0.04 1.22 -0.06 1xt9A1 GLU 172 H -0.06 0.52 -0.14 -0.55 8.60 8.38 1xt9A1 GLU 172 HA -0.51 0.04 0.37 -0.75 4.29 3.43 1xt9A1 GLU 172 HB2 0.35 -0.00 0.07 -0.04 2.09 2.46 1xt9A1 GLU 172 HB3 0.20 0.06 0.13 -0.04 1.99 2.33 1xt9A1 GLU 172 HG2 0.14 -0.01 -0.37 -0.04 2.34 2.06 1xt9A1 GLU 172 HG3 0.24 -0.01 -0.05 -0.04 2.34 2.48 1xt9A1 ALA 173 H -0.06 0.64 -0.16 -0.55 8.40 8.27 1xt9A1 ALA 173 HA -0.06 -0.00 0.34 -0.75 4.34 3.86 1xt9A1 ALA 173 HB3 -0.07 -0.00 0.06 -0.04 1.41 1.35 1xt9A1 LEU 174 H -0.30 0.78 -0.08 -0.55 8.37 8.22 1xt9A1 LEU 174 HA -0.63 -0.02 0.39 -0.75 4.35 3.34 1xt9A1 LEU 174 HB2 -0.32 0.14 0.11 -0.04 1.64 1.54 1xt9A1 LEU 174 HB3 -0.81 -0.02 -0.04 -0.04 1.64 0.73 1xt9A1 LEU 174 HG -0.36 0.04 0.04 -0.04 1.64 1.32 1xt9A1 LEU 174 HD13 -0.38 -0.02 -0.14 -0.04 0.93 0.35 1xt9A1 LEU 174 HD23 -0.35 -0.02 -0.02 -0.04 0.89 0.47 1xt9A1 CYS 175 H -0.48 0.59 -0.22 -0.55 8.50 7.84 1xt9A1 CYS 175 HA -0.53 -0.00 0.38 -0.75 4.58 3.67 1xt9A1 CYS 175 HB2 -0.79 0.14 0.13 -0.04 2.97 2.42 1xt9A1 CYS 175 HB3 -1.68 -0.04 -0.02 -0.04 2.97 1.19 1xt9A1 GLN 176 H -0.22 0.42 -0.36 -0.55 8.47 7.77 1xt9A1 GLN 176 HA 0.11 0.04 0.46 -0.75 4.36 4.21 1xt9A1 GLN 176 HB2 -0.06 0.10 0.14 -0.04 2.15 2.29 1xt9A1 GLN 176 HB3 0.03 -0.07 0.01 -0.04 2.02 1.96 1xt9A1 GLN 176 HG2 0.07 0.45 0.07 -0.04 2.40 2.95 1xt9A1 GLN 176 HG3 0.04 -0.13 -0.06 -0.04 2.39 2.21 1xt9A1 GLN 176 HE21 0.09 -0.00 -0.05 -0.04 6.97 6.97 1xt9A1 GLN 176 HE22 0.11 -0.05 -0.09 -0.04 7.69 7.61 1xt9A1 ASN 177 H -0.27 0.47 -0.06 -0.55 8.53 8.13 1xt9A1 ASN 177 HA -0.08 0.13 0.41 -0.75 4.76 4.47 1xt9A1 ASN 177 HB2 -0.38 0.06 0.16 -0.04 2.88 2.68 1xt9A1 ASN 177 HB3 -0.10 0.01 -0.03 -0.04 2.79 2.63 1xt9A1 ASN 177 HD21 -0.08 0.45 -0.00 -0.04 7.03 7.35 1xt9A1 ASN 177 HD22 -0.11 -0.04 -0.03 -0.04 7.74 7.51 1xt9A1 PHE 178 H -0.49 0.61 -0.06 -0.55 8.34 7.85 1xt9A1 PHE 178 HA -0.33 0.06 0.43 -0.75 4.62 4.02 1xt9A1 PHE 178 HB2 -1.44 -0.01 0.08 -0.04 3.15 1.74 1xt9A1 PHE 178 HB3 -1.11 -0.01 -0.03 -0.04 3.06 1.86 1xt9A1 PHE 178 HD2 -0.33 0.00 -0.14 -0.04 7.28 6.77 1xt9A1 PHE 178 HE2 -0.20 -0.03 -0.08 -0.04 7.38 7.02 1xt9A1 PHE 178 HZ -0.20 -0.05 -0.06 -0.04 7.32 6.96 1xt9A1 PHE 179 H -0.26 0.48 -0.07 -0.55 8.34 7.93 1xt9A1 PHE 179 HA 0.07 0.25 1.09 -0.75 4.62 5.27 1xt9A1 PHE 179 HB2 0.09 0.07 0.03 -0.04 3.15 3.30 1xt9A1 PHE 179 HB3 0.10 -0.04 0.08 -0.04 3.06 3.16 1xt9A1 PHE 179 HD2 -0.14 0.07 -0.05 -0.04 7.28 7.12 1xt9A1 PHE 179 HE2 -0.02 -0.02 -0.08 -0.04 7.38 7.22 1xt9A1 PHE 179 HZ 0.05 0.02 -0.14 -0.04 7.32 7.21 1xt9A1 ARG 180 H 0.09 0.40 0.04 -0.55 8.46 8.44 1xt9A1 ARG 180 HA 0.13 0.19 0.94 -0.75 4.34 4.85 1xt9A1 ARG 180 HB2 0.10 0.04 0.24 -0.04 1.90 2.24 1xt9A1 ARG 180 HB3 0.10 -0.06 0.22 -0.04 1.80 2.02 1xt9A1 ARG 180 HG2 0.38 0.05 -0.01 -0.04 1.67 2.04 1xt9A1 ARG 180 HG3 0.24 -0.06 0.02 -0.04 1.67 1.83 1xt9A1 ARG 180 HD2 0.13 -0.02 0.01 -0.04 3.22 3.30 1xt9A1 ARG 180 HD3 0.23 0.14 -0.43 -0.04 3.22 3.12 1xt9A1 GLN 181 H 0.05 0.17 -0.46 -0.55 8.47 7.68 1xt9A1 GLN 181 HA 0.02 0.13 0.25 -0.75 4.36 4.00 1xt9A1 GLN 181 HB2 0.03 0.05 -0.04 -0.04 2.15 2.14 1xt9A1 GLN 181 HB3 0.02 -0.05 0.11 -0.04 2.02 2.05 1xt9A1 GLN 181 HG2 0.04 0.06 -0.09 -0.04 2.40 2.37 1xt9A1 GLN 181 HG3 0.06 -0.04 -0.45 -0.04 2.39 1.91 1xt9A1 GLN 181 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.89 1xt9A1 GLN 181 HE22 0.03 0.04 -0.02 -0.04 7.69 7.70 1xt9A1 GLN 182 H 0.00 0.28 -0.47 -0.55 8.47 7.74 1xt9A1 GLN 182 HA -0.00 0.08 0.52 -0.75 4.36 4.20 1xt9A1 GLN 182 HB2 -0.03 -0.06 -0.39 -0.04 2.15 1.63 1xt9A1 GLN 182 HB3 -0.02 -0.18 -0.00 -0.04 2.02 1.78 1xt9A1 GLN 182 HG2 0.03 0.19 -0.11 -0.04 2.40 2.47 1xt9A1 GLN 182 HG3 0.02 -0.09 -0.06 -0.04 2.39 2.22 1xt9A1 GLN 182 HE21 0.02 -0.09 -0.06 -0.04 6.97 6.80 1xt9A1 GLN 182 HE22 0.03 0.69 0.02 -0.04 7.69 8.39 1xt9A1 THR 183 H -0.02 0.09 0.04 -0.55 8.28 7.84 1xt9A1 THR 183 HA -0.03 0.24 0.76 -0.75 4.39 4.60 1xt9A1 THR 183 HB -0.02 -0.04 0.16 -0.04 4.32 4.38 1xt9A1 THR 183 HG23 -0.01 0.05 -0.20 -0.04 1.22 1.01 1xt9A1 GLU 184 H -0.05 0.10 -0.11 -0.55 8.60 7.99 1xt9A1 GLU 184 HA -0.04 0.10 0.52 -0.75 4.29 4.12 1xt9A1 GLU 184 HB2 -0.05 0.01 0.03 -0.04 2.09 2.04 1xt9A1 GLU 184 HB3 -0.07 -0.03 -0.23 -0.04 1.99 1.62 1xt9A1 GLU 184 HG2 -0.08 0.01 -0.05 -0.04 2.34 2.18 1xt9A1 GLU 184 HG3 -0.06 -0.02 0.03 -0.04 2.34 2.25 1xt9A1 SER 185 H -0.04 0.17 0.12 -0.55 8.46 8.16 1xt9A1 SER 185 HA -0.03 0.21 0.71 -0.75 4.49 4.63 1xt9A1 SER 185 HB2 -0.02 0.16 0.08 -0.04 3.95 4.13 1xt9A1 SER 185 HB3 -0.03 -0.05 0.19 -0.04 3.93 4.00 1xt9A1 LEU 186 H -0.02 0.31 0.08 -0.55 8.37 8.19 1xt9A1 LEU 186 HA -0.06 0.05 0.29 -0.75 4.35 3.88 1xt9A1 LEU 186 HB2 0.06 0.01 0.10 -0.04 1.64 1.77 1xt9A1 LEU 186 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 1xt9A1 LEU 186 HG -0.04 0.06 0.04 -0.04 1.64 1.66 1xt9A1 LEU 186 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.83 1xt9A1 LEU 186 HD23 -0.12 0.00 -0.09 -0.04 0.89 0.64 1xt9A1 LEU 187 H 0.02 0.11 -0.22 -0.55 8.37 7.72 1xt9A1 LEU 187 HA 0.03 0.08 0.28 -0.75 4.35 3.99 1xt9A1 LEU 187 HB2 0.01 -0.04 -0.02 -0.04 1.64 1.55 1xt9A1 LEU 187 HB3 0.01 0.06 -0.09 -0.04 1.64 1.58 1xt9A1 LEU 187 HG 0.04 -0.00 -0.06 -0.04 1.64 1.58 1xt9A1 LEU 187 HD13 0.01 0.01 -0.11 -0.04 0.93 0.79 1xt9A1 LEU 187 HD23 0.04 -0.01 -0.34 -0.04 0.89 0.53 1xt9A1 GLN 188 H -0.02 0.08 -0.42 -0.55 8.47 7.56 1xt9A1 GLN 188 HA -0.02 0.13 0.56 -0.75 4.36 4.27 1xt9A1 GLN 188 HB2 -0.02 -0.07 0.05 -0.04 2.15 2.07 1xt9A1 GLN 188 HB3 -0.04 -0.00 0.09 -0.04 2.02 2.03 1xt9A1 GLN 188 HG2 -0.03 0.02 -0.01 -0.04 2.40 2.35 1xt9A1 GLN 188 HG3 -0.01 0.00 0.02 -0.04 2.39 2.36 1xt9A1 GLN 188 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1xt9A1 GLN 188 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.60 1xt9A1 LEU 189 H -0.09 0.56 -0.02 -0.55 8.37 8.27 1xt9A1 LEU 189 HA -0.21 0.10 0.58 -0.75 4.35 4.06 1xt9A1 LEU 189 HB2 -0.17 -0.07 0.01 -0.04 1.64 1.37 1xt9A1 LEU 189 HB3 -0.22 -0.00 0.04 -0.04 1.64 1.41 1xt9A1 LEU 189 HG -1.10 -0.03 -0.21 -0.04 1.64 0.27 1xt9A1 LEU 189 HD13 -0.19 0.00 0.00 -0.04 0.93 0.70 1xt9A1 LEU 189 HD23 -0.14 -0.01 -0.08 -0.04 0.89 0.61 1xt9A1 LEU 190 H -0.11 0.71 0.04 -0.55 8.37 8.46 1xt9A1 LEU 190 HA -0.19 0.05 0.57 -0.75 4.35 4.02 1xt9A1 LEU 190 HB2 0.13 0.01 0.15 -0.04 1.64 1.88 1xt9A1 LEU 190 HB3 0.11 -0.06 -0.01 -0.04 1.64 1.63 1xt9A1 LEU 190 HG -0.02 0.08 0.07 -0.04 1.64 1.73 1xt9A1 LEU 190 HD13 0.10 -0.01 -0.16 -0.04 0.93 0.81 1xt9A1 LEU 190 HD23 -0.12 -0.03 -0.22 -0.04 0.89 0.47 1xt9A1 THR 191 H 0.04 0.32 0.22 -0.55 8.28 8.32 1xt9A1 THR 191 HA 0.10 0.24 0.59 -0.75 4.39 4.57 1xt9A1 THR 191 HB 0.07 -0.01 0.17 -0.04 4.32 4.51 1xt9A1 THR 191 HG23 0.02 0.08 -0.03 -0.04 1.22 1.25 1xt9A1 PRO 192 HA 0.13 0.05 0.45 -0.51 4.44 4.55 1xt9A1 PRO 192 HB2 0.08 0.03 0.11 -0.04 2.28 2.46 1xt9A1 PRO 192 HB3 0.09 -0.01 0.11 -0.04 2.02 2.18 1xt9A1 PRO 192 HG2 0.07 0.10 0.13 -0.04 2.03 2.29 1xt9A1 PRO 192 HG3 0.13 0.08 0.14 -0.04 2.03 2.33 1xt9A1 PRO 192 HD2 0.08 0.09 0.25 -0.04 3.68 4.06 1xt9A1 PRO 192 HD3 0.10 0.25 0.25 -0.04 3.65 4.22 1xt9A1 ALA 193 H 0.08 0.19 -0.09 -0.55 8.40 8.04 1xt9A1 ALA 193 HA 0.05 0.08 0.38 -0.75 4.34 4.10 1xt9A1 ALA 193 HB3 0.06 0.04 0.05 -0.04 1.41 1.52 1xt9A1 TYR 194 H 0.18 0.07 -0.30 -0.55 8.29 7.69 1xt9A1 TYR 194 HA 0.01 0.07 0.40 -0.75 4.56 4.29 1xt9A1 TYR 194 HB2 0.01 0.03 0.21 -0.04 3.06 3.27 1xt9A1 TYR 194 HB3 -0.01 0.13 0.18 -0.04 2.98 3.24 1xt9A1 TYR 194 HD2 -0.01 -0.02 -0.08 -0.04 7.15 6.99 1xt9A1 TYR 194 HE2 0.01 -0.00 -0.07 -0.04 6.85 6.75 1xt9A1 ILE 195 H 0.07 0.43 -0.31 -0.55 8.25 7.88 1xt9A1 ILE 195 HA -0.09 0.03 0.38 -0.75 4.18 3.75 1xt9A1 ILE 195 HB -0.10 0.17 0.15 -0.04 1.89 2.07 1xt9A1 ILE 195 HG12 -0.14 0.14 -0.11 -0.04 1.49 1.34 1xt9A1 ILE 195 HG13 -1.09 -0.03 -0.14 -0.04 1.21 -0.10 1xt9A1 ILE 195 HG23 -0.19 -0.03 -0.18 -0.04 0.93 0.49 1xt9A1 ILE 195 HD13 -0.43 -0.03 -0.19 -0.04 0.88 0.19 1xt9A1 THR 196 H 0.01 0.52 0.03 -0.55 8.28 8.30 1xt9A1 THR 196 HA 0.04 0.06 0.52 -0.75 4.39 4.26 1xt9A1 THR 196 HB 0.09 0.00 0.12 -0.04 4.32 4.49 1xt9A1 THR 196 HG23 0.07 -0.00 0.08 -0.04 1.22 1.33 1xt9A1 LYS 197 H -0.05 0.44 -0.40 -0.55 8.42 7.85 1xt9A1 LYS 197 HA -0.04 0.04 0.45 -0.75 4.32 4.02 1xt9A1 LYS 197 HB2 -0.06 0.02 0.10 -0.04 1.87 1.89 1xt9A1 LYS 197 HB3 -0.19 0.27 0.21 -0.04 1.79 2.04 1xt9A1 LYS 197 HG2 -0.16 -0.03 -0.25 -0.04 1.46 0.97 1xt9A1 LYS 197 HG3 -0.07 -0.04 0.03 -0.04 1.46 1.33 1xt9A1 LYS 197 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 1xt9A1 LYS 197 HD3 -0.19 0.01 -0.01 -0.04 1.68 1.45 1xt9A1 LYS 197 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1xt9A1 LYS 197 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1xt9A1 LYS 198 H -0.13 0.43 -0.12 -0.55 8.42 8.04 1xt9A1 LYS 198 HA -0.06 -0.00 0.48 -0.75 4.32 3.98 1xt9A1 LYS 198 HB2 -0.02 0.14 0.17 -0.04 1.87 2.12 1xt9A1 LYS 198 HB3 0.27 -0.07 0.02 -0.04 1.79 1.97 1xt9A1 LYS 198 HG2 -0.51 0.17 0.07 -0.04 1.46 1.16 1xt9A1 LYS 198 HG3 -0.17 -0.05 -0.01 -0.04 1.46 1.19 1xt9A1 LYS 198 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 1xt9A1 LYS 198 HD3 -0.15 -0.05 0.02 -0.04 1.68 1.46 1xt9A1 LYS 198 HE2 -0.32 0.01 -0.04 -0.04 2.99 2.61 1xt9A1 LYS 198 HE3 -0.16 -0.01 -0.04 -0.04 2.99 2.74 1xt9A1 ARG 199 H 0.03 0.35 -0.35 -0.55 8.46 7.93 1xt9A1 ARG 199 HA 0.10 -0.03 0.41 -0.75 4.34 4.08 1xt9A1 ARG 199 HB2 0.04 0.06 0.25 -0.04 1.90 2.21 1xt9A1 ARG 199 HB3 0.05 0.10 0.02 -0.04 1.80 1.92 1xt9A1 ARG 199 HG2 0.05 0.08 0.12 -0.04 1.67 1.88 1xt9A1 ARG 199 HG3 0.05 -0.14 0.05 -0.04 1.67 1.59 1xt9A1 ARG 199 HD2 0.10 -0.11 0.07 -0.04 3.22 3.25 1xt9A1 ARG 199 HD3 0.07 0.22 0.07 -0.04 3.22 3.55 1xt9A1 GLY 200 H 0.01 0.34 -0.32 -0.55 8.43 7.92 1xt9A1 GLY 200 HA2 0.01 0.06 0.48 -0.51 4.01 4.05 1xt9A1 GLY 200 HA3 -0.01 0.08 0.30 -0.51 4.01 3.87 1xt9A1 GLU 201 H -0.04 0.45 0.02 -0.55 8.60 8.48 1xt9A1 GLU 201 HA -0.13 0.04 0.42 -0.75 4.29 3.87 1xt9A1 GLU 201 HB2 -0.20 0.02 0.17 -0.04 2.09 2.04 1xt9A1 GLU 201 HB3 -0.32 -0.02 -0.01 -0.04 1.99 1.60 1xt9A1 GLU 201 HG2 -0.13 -0.02 0.03 -0.04 2.34 2.18 1xt9A1 GLU 201 HG3 -0.12 0.18 0.00 -0.04 2.34 2.36 1xt9A1 TRP 202 H 0.12 0.77 -0.12 -0.55 7.97 8.19 1xt9A1 TRP 202 HA -0.10 0.01 0.45 -0.75 4.62 4.22 1xt9A1 TRP 202 HB2 -0.06 0.18 0.12 -0.04 3.23 3.43 1xt9A1 TRP 202 HB3 -0.05 -0.06 -0.03 -0.04 3.23 3.05 1xt9A1 TRP 202 HD1 -0.06 0.15 -0.05 -0.04 7.22 7.22 1xt9A1 TRP 202 HE1 0.02 -0.02 -0.08 -0.04 10.20 10.08 1xt9A1 TRP 202 HE3 0.08 -0.02 0.00 -0.04 7.59 7.61 1xt9A1 TRP 202 HZ2 0.08 0.02 -0.05 -0.04 7.44 7.45 1xt9A1 TRP 202 HZ3 -0.70 0.01 -0.06 -0.04 7.13 6.33 1xt9A1 TRP 202 HH2 -0.67 0.07 0.01 -0.04 7.19 6.56 1xt9A1 LYS 203 H 0.08 0.37 -0.37 -0.55 8.42 7.95 1xt9A1 LYS 203 HA 0.01 -0.02 0.42 -0.75 4.32 3.98 1xt9A1 LYS 203 HB2 0.03 0.18 0.15 -0.04 1.87 2.19 1xt9A1 LYS 203 HB3 -0.00 0.08 0.13 -0.04 1.79 1.95 1xt9A1 LYS 203 HG2 -0.03 -0.05 -0.09 -0.04 1.46 1.26 1xt9A1 LYS 203 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 1xt9A1 LYS 203 HD2 -0.00 0.02 -0.10 -0.04 1.69 1.56 1xt9A1 LYS 203 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.58 1xt9A1 LYS 203 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1xt9A1 LYS 203 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.81 1xt9A1 ASP 204 H -0.05 0.60 -0.13 -0.55 8.40 8.27 1xt9A1 ASP 204 HA -0.06 0.02 0.44 -0.75 4.63 4.29 1xt9A1 ASP 204 HB2 -0.10 0.09 0.14 -0.04 2.71 2.80 1xt9A1 ASP 204 HB3 -0.07 -0.05 0.02 -0.04 2.70 2.56 1xt9A1 LEU 205 H -0.15 0.53 -0.18 -0.55 8.37 8.03 1xt9A1 LEU 205 HA -0.16 0.02 0.37 -0.75 4.35 3.83 1xt9A1 LEU 205 HB2 -0.41 0.02 0.09 -0.04 1.64 1.31 1xt9A1 LEU 205 HB3 -0.22 0.10 0.17 -0.04 1.64 1.65 1xt9A1 LEU 205 HG -0.19 -0.00 -0.39 -0.04 1.64 1.02 1xt9A1 LEU 205 HD13 -0.29 -0.01 -0.01 -0.04 0.93 0.58 1xt9A1 LEU 205 HD23 -1.02 -0.01 -0.05 -0.04 0.89 -0.23 1xt9A1 ILE 206 H -0.10 0.52 -0.15 -0.55 8.25 7.97 1xt9A1 ILE 206 HA -0.28 -0.01 0.29 -0.75 4.18 3.43 1xt9A1 ILE 206 HB -0.14 0.15 0.12 -0.04 1.89 1.98 1xt9A1 ILE 206 HG12 -0.97 -0.07 -0.04 -0.04 1.49 0.37 1xt9A1 ILE 206 HG13 -0.21 0.10 0.06 -0.04 1.21 1.13 1xt9A1 ILE 206 HG23 -0.22 -0.02 -0.26 -0.04 0.93 0.39 1xt9A1 ILE 206 HD13 -0.20 -0.03 -0.07 -0.04 0.88 0.54 1xt9A1 THR 207 H -0.09 0.47 -0.24 -0.55 8.28 7.87 1xt9A1 THR 207 HA -0.07 -0.01 0.34 -0.75 4.39 3.90 1xt9A1 THR 207 HB -0.05 -0.04 0.02 -0.04 4.32 4.21 1xt9A1 THR 207 HG23 -0.05 0.07 0.04 -0.04 1.22 1.23 1xt9A1 THR 208 H -0.07 0.71 -0.14 -0.55 8.28 8.22 1xt9A1 THR 208 HA -0.04 0.01 0.39 -0.75 4.39 4.00 1xt9A1 THR 208 HB -0.07 0.11 0.23 -0.04 4.32 4.54 1xt9A1 THR 208 HG23 -0.03 -0.03 -0.10 -0.04 1.22 1.02 1xt9A1 LEU 209 H -0.06 0.76 0.02 -0.55 8.37 8.53 1xt9A1 LEU 209 HA 0.02 -0.00 0.41 -0.75 4.35 4.02 1xt9A1 LEU 209 HB2 -0.06 0.08 0.06 -0.04 1.64 1.68 1xt9A1 LEU 209 HB3 0.05 -0.06 0.02 -0.04 1.64 1.62 1xt9A1 LEU 209 HG -0.05 0.07 -0.00 -0.04 1.64 1.62 1xt9A1 LEU 209 HD13 -0.06 -0.04 -0.09 -0.04 0.93 0.70 1xt9A1 LEU 209 HD23 0.11 -0.01 -0.00 -0.04 0.89 0.94 1xt9A1 ALA 210 H -0.05 0.35 -0.64 -0.55 8.40 7.51 1xt9A1 ALA 210 HA -0.02 0.01 0.57 -0.75 4.34 4.16 1xt9A1 ALA 210 HB3 -0.05 0.01 0.08 -0.04 1.41 1.40 1xt9A1 LYS 211 H -0.02 0.50 -0.38 -0.55 8.42 7.96 1xt9A1 LYS 211 HA -0.01 0.07 0.19 -0.75 4.32 3.81 1xt9A1 LYS 211 HB2 -0.01 0.40 0.46 -0.04 1.87 2.69 1xt9A1 LYS 211 HB3 -0.01 -0.11 0.13 -0.04 1.79 1.76 1xt9A1 LYS 211 HG2 0.00 -0.09 -0.03 -0.04 1.46 1.31 1xt9A1 LYS 211 HG3 0.00 -0.04 -0.04 -0.04 1.46 1.34 1xt9A1 LYS 211 HD2 0.01 0.08 -0.67 -0.04 1.69 1.06 1xt9A1 LYS 211 HD3 0.01 0.05 -0.25 -0.04 1.68 1.45 1xt9A1 LYS 211 HE2 0.02 -0.11 -0.01 -0.04 2.99 2.85 1xt9A1 LYS 211 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.89