============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 32 0.900 9.369 37.785 46.783 -99.200 -91.000 TYR 38 0.840 13.198 41.989 46.455 -99.200 -91.000 TRP 41 1.040 26.914 43.775 49.096 -99.200 -91.000 TRP6 41 1.020 28.176 42.935 50.894 -99.200 -91.000 TYR 42 0.840 22.082 49.534 53.185 -99.200 -91.000 TYR 55 0.840 19.478 48.613 42.515 -99.200 -91.000 PHE 68 1.000 32.945 50.636 45.807 -99.200 -91.000 PHE 77 1.000 23.410 36.717 48.578 -99.200 -91.000 TYR 92 0.840 32.510 49.056 52.041 -99.200 -91.000 PHE 93 1.000 26.680 48.583 58.754 -99.200 -91.000 HIS 99 0.900 12.805 35.377 53.422 -99.200 -91.000 TRP 102 1.040 12.564 44.396 54.526 -99.200 -91.000 TRP6 102 1.020 12.625 46.400 53.300 -99.200 -91.000 PHE 104 1.000 19.925 47.125 57.851 -99.200 -91.000 PHE 141 1.000 10.866 58.778 47.348 -99.200 -91.000 PHE 143 1.000 5.224 58.499 50.204 -99.200 -91.000 HIS 145 0.900 4.404 53.718 40.981 -99.200 -91.000 TYR 146 0.840 10.246 54.751 45.582 -99.200 -91.000 TRP 147 1.040 6.315 48.008 49.611 -99.200 -91.000 TRP6 147 1.020 7.000 45.797 50.040 -99.200 -91.000 TRP 150 1.040 9.980 55.798 60.360 -99.200 -91.000 TRP6 150 1.020 11.191 57.805 60.567 -99.200 -91.000 TRP 161 1.040 12.265 47.057 58.629 -99.200 -91.000 TRP6 161 1.020 10.725 45.656 59.740 -99.200 -91.000 PHE 165 1.000 1.000 52.701 56.318 -99.200 -91.000 TYR 170 0.840 3.194 44.576 46.731 -99.200 -91.000 TYR 172 0.840 -2.444 52.770 51.132 -99.200 -91.000 TYR 175 0.840 3.961 43.109 57.007 -99.200 -91.000 TYR 176 0.840 4.297 48.511 63.430 -99.200 -91.000 PHE 184 1.000 9.390 52.562 68.667 -99.200 -91.000 TYR 196 0.840 3.669 61.950 59.123 -99.200 -91.000 TYR 210 0.840 14.866 55.485 66.250 -99.200 -91.000 TYR 211 0.840 20.324 56.278 59.699 -99.200 -91.000 TYR 217 0.840 9.035 48.024 40.697 -99.200 -91.000 TYR 221 0.840 16.234 56.457 45.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9qA1 SER 14 HA -0.03 -0.04 0.15 -0.75 4.49 3.81 1x9qA1 SER 14 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.92 1x9qA1 SER 14 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.83 1x9qA1 ASP 15 H 0.01 0.10 0.06 -0.55 8.40 8.02 1x9qA1 ASP 15 HA 0.00 0.05 0.49 -0.75 4.63 4.41 1x9qA1 ASP 15 HB2 0.03 -0.02 0.06 -0.04 2.71 2.74 1x9qA1 ASP 15 HB3 0.05 0.07 -0.06 -0.04 2.70 2.72 1x9qA1 VAL 16 H -0.02 0.16 0.08 -0.55 8.24 7.90 1x9qA1 VAL 16 HA -0.04 0.03 0.39 -0.75 4.13 3.76 1x9qA1 VAL 16 HB -0.01 0.02 0.07 -0.04 2.12 2.16 1x9qA1 VAL 16 HG13 -0.00 -0.04 -0.16 -0.04 0.97 0.72 1x9qA1 VAL 16 HG23 -0.14 0.02 -0.05 -0.04 0.95 0.74 1x9qA1 VAL 17 H -0.00 0.11 0.21 -0.55 8.24 8.00 1x9qA1 VAL 17 HA 0.03 0.17 0.72 -0.75 4.13 4.30 1x9qA1 VAL 17 HB 0.02 -0.07 0.13 -0.04 2.12 2.16 1x9qA1 VAL 17 HG13 0.04 0.00 -0.16 -0.04 0.97 0.81 1x9qA1 VAL 17 HG23 0.02 0.05 -0.01 -0.04 0.95 0.97 1x9qA1 MET 18 H 0.04 0.30 0.09 -0.55 8.47 8.35 1x9qA1 MET 18 HA 0.02 0.32 0.97 -0.75 4.52 5.07 1x9qA1 MET 18 HB2 0.04 0.07 -0.38 -0.04 2.15 1.84 1x9qA1 MET 18 HB3 -0.02 -0.05 -0.19 -0.04 2.03 1.72 1x9qA1 MET 18 HG2 -0.02 0.07 -0.38 -0.04 2.63 2.26 1x9qA1 MET 18 HG3 -0.09 0.00 -0.34 -0.04 2.56 2.09 1x9qA1 MET 18 HE3 -0.15 -0.01 -0.35 -0.04 2.10 1.55 1x9qA1 THR 19 H 0.05 0.79 0.28 -0.55 8.28 8.85 1x9qA1 THR 19 HA 0.06 0.12 0.97 -0.75 4.39 4.79 1x9qA1 THR 19 HB 0.05 -0.03 0.13 -0.04 4.32 4.43 1x9qA1 THR 19 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 1x9qA1 GLN 20 H 0.08 0.11 0.23 -0.55 8.47 8.34 1x9qA1 GLN 20 HA 0.12 0.36 1.06 -0.75 4.36 5.15 1x9qA1 GLN 20 HB2 0.10 -0.07 0.05 -0.04 2.15 2.19 1x9qA1 GLN 20 HB3 0.14 0.17 -0.11 -0.04 2.02 2.17 1x9qA1 GLN 20 HG2 0.16 0.15 -0.01 -0.04 2.40 2.66 1x9qA1 GLN 20 HG3 0.09 -0.15 -0.08 -0.04 2.39 2.21 1x9qA1 GLN 20 HE21 0.20 0.44 0.01 -0.04 6.97 7.58 1x9qA1 GLN 20 HE22 0.28 0.13 -0.17 -0.04 7.69 7.89 1x9qA1 THR 21 H 0.12 0.59 0.32 -0.55 8.28 8.76 1x9qA1 THR 21 HA 0.05 0.03 0.65 -0.75 4.39 4.37 1x9qA1 THR 21 HB 0.04 -0.02 0.11 -0.04 4.32 4.41 1x9qA1 THR 21 HG23 0.05 0.02 -0.29 -0.04 1.22 0.95 1x9qA1 PRO 22 HA 0.03 0.06 0.41 -0.51 4.44 4.43 1x9qA1 PRO 22 HB2 0.02 -0.01 0.13 -0.04 2.28 2.38 1x9qA1 PRO 22 HB3 0.02 0.01 0.15 -0.04 2.02 2.15 1x9qA1 PRO 22 HG2 0.02 -0.01 -0.40 -0.04 2.03 1.59 1x9qA1 PRO 22 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 1x9qA1 PRO 22 HD2 0.02 0.09 0.38 -0.04 3.68 4.13 1x9qA1 PRO 22 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 1x9qA1 LEU 23 H 0.03 0.10 0.18 -0.55 8.37 8.13 1x9qA1 LEU 23 HA 0.03 0.28 0.58 -0.75 4.35 4.49 1x9qA1 LEU 23 HB2 0.03 -0.02 0.18 -0.04 1.64 1.79 1x9qA1 LEU 23 HB3 0.02 -0.05 0.13 -0.04 1.64 1.70 1x9qA1 LEU 23 HG 0.03 0.00 0.05 -0.04 1.64 1.68 1x9qA1 LEU 23 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.81 1x9qA1 LEU 23 HD23 0.03 0.03 0.09 -0.04 0.89 1.00 1x9qA1 SER 24 H 0.02 0.11 0.04 -0.55 8.46 8.08 1x9qA1 SER 24 HA 0.02 0.16 0.92 -0.75 4.49 4.84 1x9qA1 SER 24 HB2 0.02 0.00 -0.06 -0.04 3.95 3.86 1x9qA1 SER 24 HB3 0.02 0.00 -0.01 -0.04 3.93 3.90 1x9qA1 LEU 25 H 0.02 0.80 0.16 -0.55 8.37 8.80 1x9qA1 LEU 25 HA 0.00 0.18 0.93 -0.75 4.35 4.71 1x9qA1 LEU 25 HB2 -0.00 0.02 -0.18 -0.04 1.64 1.43 1x9qA1 LEU 25 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.59 1x9qA1 LEU 25 HG -0.03 -0.04 -0.15 -0.04 1.64 1.37 1x9qA1 LEU 25 HD13 -0.02 0.03 0.02 -0.04 0.93 0.91 1x9qA1 LEU 25 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.71 1x9qA1 PRO 26 HA 0.01 0.14 0.68 -0.51 4.44 4.76 1x9qA1 PRO 26 HB2 0.00 0.00 0.01 -0.04 2.28 2.26 1x9qA1 PRO 26 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1x9qA1 PRO 26 HG2 0.00 0.02 0.06 -0.04 2.03 2.08 1x9qA1 PRO 26 HG3 0.01 0.01 -0.00 -0.04 2.03 2.00 1x9qA1 PRO 26 HD2 -0.00 0.10 0.22 -0.04 3.68 3.95 1x9qA1 PRO 26 HD3 0.01 0.22 -0.09 -0.04 3.65 3.75 1x9qA1 VAL 27 H 0.00 0.69 0.22 -0.55 8.24 8.60 1x9qA1 VAL 27 HA -0.01 0.14 0.77 -0.75 4.13 4.28 1x9qA1 VAL 27 HB -0.03 -0.02 -0.00 -0.04 2.12 2.03 1x9qA1 VAL 27 HG13 -0.03 0.01 -0.33 -0.04 0.97 0.58 1x9qA1 VAL 27 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.69 1x9qA1 SER 28 H -0.02 0.16 0.14 -0.55 8.46 8.20 1x9qA1 SER 28 HA -0.01 0.15 0.84 -0.75 4.49 4.72 1x9qA1 SER 28 HB2 -0.01 0.00 -0.04 -0.04 3.95 3.86 1x9qA1 SER 28 HB3 -0.01 0.00 0.09 -0.04 3.93 3.97 1x9qA1 LEU 29 H -0.00 0.10 0.09 -0.55 8.37 8.01 1x9qA1 LEU 29 HA -0.01 0.14 0.36 -0.75 4.35 4.08 1x9qA1 LEU 29 HB2 -0.00 -0.05 0.16 -0.04 1.64 1.71 1x9qA1 LEU 29 HB3 -0.00 0.07 0.04 -0.04 1.64 1.71 1x9qA1 LEU 29 HG 0.00 0.02 -0.09 -0.04 1.64 1.54 1x9qA1 LEU 29 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1x9qA1 LEU 29 HD23 0.01 -0.01 0.05 -0.04 0.89 0.89 1x9qA1 GLY 30 H -0.03 0.42 0.19 -0.55 8.43 8.46 1x9qA1 GLY 30 HA2 -0.03 -0.03 0.30 -0.51 4.01 3.75 1x9qA1 GLY 30 HA3 -0.02 0.14 0.77 -0.51 4.01 4.39 1x9qA1 ASP 31 H -0.03 0.52 -0.08 -0.55 8.40 8.26 1x9qA1 ASP 31 HA -0.04 0.06 0.56 -0.75 4.63 4.46 1x9qA1 ASP 31 HB2 -0.04 0.02 0.04 -0.04 2.71 2.69 1x9qA1 ASP 31 HB3 -0.04 0.09 0.16 -0.04 2.70 2.86 1x9qA1 GLN 32 H -0.06 0.12 0.23 -0.55 8.47 8.22 1x9qA1 GLN 32 HA -0.11 0.26 0.95 -0.75 4.36 4.71 1x9qA1 GLN 32 HB2 -0.08 0.00 -0.04 -0.04 2.15 1.99 1x9qA1 GLN 32 HB3 -0.09 0.00 0.12 -0.04 2.02 2.01 1x9qA1 GLN 32 HG2 -0.06 -0.01 0.08 -0.04 2.40 2.37 1x9qA1 GLN 32 HG3 -0.05 -0.03 0.18 -0.04 2.39 2.45 1x9qA1 GLN 32 HE21 -0.04 0.00 -0.01 -0.04 6.97 6.88 1x9qA1 GLN 32 HE22 -0.04 -0.01 0.01 -0.04 7.69 7.61 1x9qA1 ALA 33 H -0.15 0.59 0.34 -0.55 8.40 8.63 1x9qA1 ALA 33 HA -0.09 0.16 0.86 -0.75 4.34 4.51 1x9qA1 ALA 33 HB3 -0.15 0.01 -0.05 -0.04 1.41 1.17 1x9qA1 SER 34 H -0.10 0.27 0.15 -0.55 8.46 8.24 1x9qA1 SER 34 HA -0.16 0.31 0.97 -0.75 4.49 4.86 1x9qA1 SER 34 HB2 -0.07 0.00 0.04 -0.04 3.95 3.88 1x9qA1 SER 34 HB3 -0.06 0.00 -0.08 -0.04 3.93 3.75 1x9qA1 ILE 35 H -0.20 0.64 0.34 -0.55 8.25 8.47 1x9qA1 ILE 35 HA -0.01 0.26 1.05 -0.75 4.18 4.73 1x9qA1 ILE 35 HB -0.34 -0.08 0.08 -0.04 1.89 1.51 1x9qA1 ILE 35 HG12 -0.07 0.09 -0.12 -0.04 1.49 1.35 1x9qA1 ILE 35 HG13 -0.22 -0.11 -0.37 -0.04 1.21 0.48 1x9qA1 ILE 35 HG23 0.27 0.02 -0.19 -0.04 0.93 0.99 1x9qA1 ILE 35 HD13 -0.29 -0.01 -0.12 -0.04 0.88 0.43 1x9qA1 SER 36 H 0.11 0.74 0.41 -0.55 8.46 9.17 1x9qA1 SER 36 HA 0.21 0.27 1.05 -0.75 4.49 5.26 1x9qA1 SER 36 HB2 0.09 0.00 0.18 -0.04 3.95 4.18 1x9qA1 SER 36 HB3 0.10 0.00 0.03 -0.04 3.93 4.02 1x9qA1 CYS 37 H 0.32 0.72 0.32 -0.55 8.50 9.30 1x9qA1 CYS 37 HA 0.14 0.21 0.75 -0.75 4.58 4.92 1x9qA1 CYS 37 HB2 -0.03 0.01 -0.18 -0.04 2.97 2.72 1x9qA1 CYS 37 HB3 0.14 -0.02 -0.04 -0.04 2.97 3.01 1x9qA1 ARG 38 H 0.09 0.64 0.30 -0.55 8.46 8.93 1x9qA1 ARG 38 HA 0.11 0.32 1.16 -0.75 4.34 5.17 1x9qA1 ARG 38 HB2 0.05 -0.03 0.13 -0.04 1.90 2.00 1x9qA1 ARG 38 HB3 0.03 0.10 0.11 -0.04 1.80 2.00 1x9qA1 ARG 38 HG2 0.03 0.01 0.04 -0.04 1.67 1.70 1x9qA1 ARG 38 HG3 0.06 -0.05 -0.16 -0.04 1.67 1.48 1x9qA1 ARG 38 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.16 1x9qA1 ARG 38 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 1x9qA1 SER 39 H 0.11 0.48 0.31 -0.55 8.46 8.82 1x9qA1 SER 39 HA 0.04 0.32 1.05 -0.75 4.49 5.15 1x9qA1 SER 39 HB2 0.05 -0.06 0.07 -0.04 3.95 3.98 1x9qA1 SER 39 HB3 0.09 -0.06 -0.05 -0.04 3.93 3.88 1x9qA1 SER 40 H 0.01 0.24 0.23 -0.55 8.46 8.40 1x9qA1 SER 40 HA 0.01 0.11 0.50 -0.75 4.49 4.35 1x9qA1 SER 40 HB2 -0.01 0.03 0.15 -0.04 3.95 4.08 1x9qA1 SER 40 HB3 0.01 0.03 0.16 -0.04 3.93 4.09 1x9qA1 GLN 41 H 0.01 0.15 -0.16 -0.55 8.47 7.91 1x9qA1 GLN 41 HA -0.01 0.10 0.25 -0.75 4.36 3.95 1x9qA1 GLN 41 HB2 -0.06 -0.06 0.12 -0.04 2.15 2.11 1x9qA1 GLN 41 HB3 -0.06 0.16 0.03 -0.04 2.02 2.10 1x9qA1 GLN 41 HG2 -0.13 -0.16 -0.14 -0.04 2.40 1.93 1x9qA1 GLN 41 HG3 -0.22 0.12 -0.22 -0.04 2.39 2.03 1x9qA1 GLN 41 HE21 -0.31 0.02 -0.05 -0.04 6.97 6.60 1x9qA1 GLN 41 HE22 -0.46 0.01 -0.06 -0.04 7.69 7.13 1x9qA1 SER 42 H 0.02 0.12 0.06 -0.55 8.46 8.12 1x9qA1 SER 42 HA 0.08 0.11 0.16 -0.75 4.49 4.09 1x9qA1 SER 42 HB2 0.03 0.02 0.09 -0.04 3.95 4.04 1x9qA1 SER 42 HB3 0.06 0.08 0.09 -0.04 3.93 4.11 1x9qA1 LEU 43 H 0.16 0.55 0.29 -0.55 8.37 8.83 1x9qA1 LEU 43 HA 0.10 0.17 0.71 -0.75 4.35 4.59 1x9qA1 LEU 43 HB2 0.11 0.01 -0.01 -0.04 1.64 1.72 1x9qA1 LEU 43 HB3 -0.07 -0.16 0.07 -0.04 1.64 1.44 1x9qA1 LEU 43 HG 0.17 0.17 0.03 -0.04 1.64 1.97 1x9qA1 LEU 43 HD13 -0.30 -0.01 -0.14 -0.04 0.93 0.45 1x9qA1 LEU 43 HD23 0.07 -0.00 -0.14 -0.04 0.89 0.78 1x9qA1 VAL 44 H 0.07 0.01 -0.18 -0.55 8.24 7.58 1x9qA1 VAL 44 HA 0.00 0.10 0.60 -0.75 4.13 4.08 1x9qA1 VAL 44 HB 0.03 -0.02 0.06 -0.04 2.12 2.14 1x9qA1 VAL 44 HG13 0.01 0.05 -0.20 -0.04 0.97 0.78 1x9qA1 VAL 44 HG23 0.03 -0.02 0.04 -0.04 0.95 0.96 1x9qA1 HIS 45 H 0.05 0.72 0.34 -0.55 8.41 8.96 1x9qA1 HIS 45 HA -0.03 0.15 0.63 -0.75 4.63 4.62 1x9qA1 HIS 45 HB2 0.07 0.06 0.12 -0.04 3.26 3.47 1x9qA1 HIS 45 HB3 -0.01 -0.10 0.10 -0.04 3.20 3.15 1x9qA1 HIS 45 HD2 -0.01 0.14 0.10 -0.04 6.97 7.15 1x9qA1 HIS 45 HE1 0.07 0.06 0.02 -0.04 7.75 7.86 1x9qA1 SER 46 H -0.34 0.20 0.16 -0.55 8.46 7.94 1x9qA1 SER 46 HA 0.04 0.12 0.38 -0.75 4.49 4.28 1x9qA1 SER 46 HB2 0.05 0.03 0.08 -0.04 3.95 4.07 1x9qA1 SER 46 HB3 -0.04 0.04 0.13 -0.04 3.93 4.02 1x9qA1 ASN 47 H 0.86 0.03 -0.33 -0.55 8.53 8.54 1x9qA1 ASN 47 HA 0.09 0.19 0.59 -0.75 4.76 4.88 1x9qA1 ASN 47 HB2 0.01 0.04 0.15 -0.04 2.88 3.04 1x9qA1 ASN 47 HB3 0.07 0.01 0.06 -0.04 2.79 2.88 1x9qA1 ASN 47 HD21 -0.20 -0.01 -0.03 -0.04 7.03 6.74 1x9qA1 ASN 47 HD22 -0.19 0.04 0.00 -0.04 7.74 7.55 1x9qA1 GLY 48 H 0.08 0.54 -0.53 -0.55 8.43 7.97 1x9qA1 GLY 48 HA2 -0.00 0.04 0.26 -0.51 4.01 3.79 1x9qA1 GLY 48 HA3 -0.02 0.13 0.51 -0.51 4.01 4.12 1x9qA1 ASN 49 H -0.14 -0.01 -0.38 -0.55 8.53 7.46 1x9qA1 ASN 49 HA -0.24 0.18 0.61 -0.75 4.76 4.55 1x9qA1 ASN 49 HB2 -0.78 -0.07 -0.05 -0.04 2.88 1.94 1x9qA1 ASN 49 HB3 -1.01 0.01 -0.10 -0.04 2.79 1.65 1x9qA1 ASN 49 HD21 -0.06 0.04 -0.05 -0.04 7.03 6.92 1x9qA1 ASN 49 HD22 -0.12 -0.07 -0.08 -0.04 7.74 7.43 1x9qA1 THR 50 H -0.31 0.26 0.12 -0.55 8.28 7.81 1x9qA1 THR 50 HA -0.15 0.33 0.82 -0.75 4.39 4.64 1x9qA1 THR 50 HB -0.10 0.04 0.08 -0.04 4.32 4.31 1x9qA1 THR 50 HG23 0.01 -0.03 -0.30 -0.04 1.22 0.86 1x9qA1 TYR 51 H -0.10 0.33 0.03 -0.55 8.29 8.00 1x9qA1 TYR 51 HA -0.26 0.10 0.53 -0.75 4.56 4.18 1x9qA1 TYR 51 HB2 -0.34 -0.06 -0.05 -0.04 3.06 2.57 1x9qA1 TYR 51 HB3 -0.46 0.02 -0.07 -0.04 2.98 2.43 1x9qA1 TYR 51 HD2 -0.23 0.03 -0.07 -0.04 7.15 6.83 1x9qA1 TYR 51 HE2 -0.43 -0.05 -0.11 -0.04 6.85 6.23 1x9qA1 LEU 52 H -0.25 0.30 0.23 -0.55 8.37 8.10 1x9qA1 LEU 52 HA -0.42 0.38 0.98 -0.75 4.35 4.54 1x9qA1 LEU 52 HB2 -0.75 -0.05 -0.24 -0.04 1.64 0.57 1x9qA1 LEU 52 HB3 -0.50 -0.08 0.00 -0.04 1.64 1.02 1x9qA1 LEU 52 HG -1.62 -0.01 -0.20 -0.04 1.64 -0.24 1x9qA1 LEU 52 HD13 -0.61 0.03 -0.36 -0.04 0.93 -0.05 1x9qA1 LEU 52 HD23 -0.64 0.05 -0.13 -0.04 0.89 0.13 1x9qA1 ARG 53 H -0.36 0.64 0.31 -0.55 8.46 8.50 1x9qA1 ARG 53 HA -0.16 0.25 1.00 -0.75 4.34 4.68 1x9qA1 ARG 53 HB2 -0.23 -0.04 -0.02 -0.04 1.90 1.57 1x9qA1 ARG 53 HB3 -0.52 0.04 -0.15 -0.04 1.80 1.14 1x9qA1 ARG 53 HG2 -0.18 0.15 0.18 -0.04 1.67 1.78 1x9qA1 ARG 53 HG3 -0.21 -0.10 -0.13 -0.04 1.67 1.19 1x9qA1 ARG 53 HD2 -0.50 0.01 -0.14 -0.04 3.22 2.55 1x9qA1 ARG 53 HD3 -0.24 -0.02 -0.11 -0.04 3.22 2.80 1x9qA1 TRP 54 H 0.08 0.57 0.31 -0.55 7.97 8.38 1x9qA1 TRP 54 HA 0.14 0.32 1.00 -0.75 4.62 5.33 1x9qA1 TRP 54 HB2 0.02 -0.09 0.09 -0.04 3.23 3.20 1x9qA1 TRP 54 HB3 0.15 0.07 -0.04 -0.04 3.23 3.36 1x9qA1 TRP 54 HD1 -0.03 0.01 -0.23 -0.04 7.22 6.93 1x9qA1 TRP 54 HE1 0.03 0.05 -0.20 -0.04 10.20 10.04 1x9qA1 TRP 54 HE3 0.21 0.08 -0.25 -0.04 7.59 7.59 1x9qA1 TRP 54 HZ2 0.11 -0.03 -0.43 -0.04 7.44 7.05 1x9qA1 TRP 54 HZ3 0.11 0.01 -0.31 -0.04 7.13 6.90 1x9qA1 TRP 54 HH2 0.07 0.03 -0.53 -0.04 7.19 6.72 1x9qA1 TYR 55 H 0.63 0.73 0.34 -0.55 8.29 9.44 1x9qA1 TYR 55 HA 0.14 0.17 1.09 -0.75 4.56 5.21 1x9qA1 TYR 55 HB2 0.30 -0.09 -0.09 -0.04 3.06 3.15 1x9qA1 TYR 55 HB3 0.11 0.05 -0.16 -0.04 2.98 2.94 1x9qA1 TYR 55 HD2 0.10 0.07 -0.45 -0.04 7.15 6.83 1x9qA1 TYR 55 HE2 0.00 -0.01 -0.33 -0.04 6.85 6.47 1x9qA1 LEU 56 H 0.11 0.62 0.29 -0.55 8.37 8.84 1x9qA1 LEU 56 HA -0.28 0.24 0.90 -0.75 4.35 4.45 1x9qA1 LEU 56 HB2 -0.33 -0.01 -0.09 -0.04 1.64 1.17 1x9qA1 LEU 56 HB3 -0.10 -0.01 0.04 -0.04 1.64 1.52 1x9qA1 LEU 56 HG -0.13 -0.08 -0.48 -0.04 1.64 0.90 1x9qA1 LEU 56 HD13 -0.62 0.04 -0.38 -0.04 0.93 -0.06 1x9qA1 LEU 56 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.71 1x9qA1 GLN 57 H -0.05 0.82 0.18 -0.55 8.47 8.87 1x9qA1 GLN 57 HA 0.03 0.22 0.75 -0.75 4.36 4.61 1x9qA1 GLN 57 HB2 0.16 -0.09 -0.14 -0.04 2.15 2.05 1x9qA1 GLN 57 HB3 0.21 -0.04 0.07 -0.04 2.02 2.22 1x9qA1 GLN 57 HG2 0.08 0.04 -0.35 -0.04 2.40 2.12 1x9qA1 GLN 57 HG3 0.05 0.07 -0.46 -0.04 2.39 2.00 1x9qA1 GLN 57 HE21 0.09 -0.12 -0.07 -0.04 6.97 6.83 1x9qA1 GLN 57 HE22 0.08 0.53 0.14 -0.04 7.69 8.40 1x9qA1 LYS 58 H 0.01 0.18 -0.06 -0.55 8.42 8.00 1x9qA1 LYS 58 HA -0.00 0.20 0.65 -0.75 4.32 4.41 1x9qA1 LYS 58 HB2 0.02 -0.07 0.02 -0.04 1.87 1.80 1x9qA1 LYS 58 HB3 0.02 0.06 0.06 -0.04 1.79 1.89 1x9qA1 LYS 58 HG2 0.00 0.24 -0.01 -0.04 1.46 1.66 1x9qA1 LYS 58 HG3 -0.01 -0.08 -0.08 -0.04 1.46 1.24 1x9qA1 LYS 58 HD2 0.02 -0.06 0.02 -0.04 1.69 1.63 1x9qA1 LYS 58 HD3 0.02 -0.02 0.05 -0.04 1.68 1.68 1x9qA1 LYS 58 HE2 0.02 0.28 0.11 -0.04 2.99 3.36 1x9qA1 LYS 58 HE3 0.00 -0.04 0.01 -0.04 2.99 2.91 1x9qA1 PRO 59 HA 0.04 0.01 0.33 -0.51 4.44 4.31 1x9qA1 PRO 59 HB2 0.03 0.02 0.04 -0.04 2.28 2.33 1x9qA1 PRO 59 HB3 0.03 0.01 0.07 -0.04 2.02 2.08 1x9qA1 PRO 59 HG2 0.03 0.02 0.07 -0.04 2.03 2.10 1x9qA1 PRO 59 HG3 0.03 0.02 0.06 -0.04 2.03 2.09 1x9qA1 PRO 59 HD2 0.02 0.11 0.17 -0.04 3.68 3.95 1x9qA1 PRO 59 HD3 0.02 0.21 0.26 -0.04 3.65 4.09 1x9qA1 GLY 60 H 0.05 0.13 0.17 -0.55 8.43 8.23 1x9qA1 GLY 60 HA2 0.05 -0.03 0.34 -0.51 4.01 3.85 1x9qA1 GLY 60 HA3 0.04 0.07 0.55 -0.51 4.01 4.17 1x9qA1 GLN 61 H 0.05 0.53 -0.25 -0.55 8.47 8.25 1x9qA1 GLN 61 HA 0.06 0.15 0.82 -0.75 4.36 4.64 1x9qA1 GLN 61 HB2 0.04 0.01 -0.03 -0.04 2.15 2.13 1x9qA1 GLN 61 HB3 0.04 -0.08 0.13 -0.04 2.02 2.07 1x9qA1 GLN 61 HG2 0.04 0.02 -0.20 -0.04 2.40 2.22 1x9qA1 GLN 61 HG3 0.04 0.10 -0.42 -0.04 2.39 2.06 1x9qA1 GLN 61 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.93 1x9qA1 GLN 61 HE22 0.04 0.01 0.01 -0.04 7.69 7.70 1x9qA1 SER 62 H 0.06 0.09 0.13 -0.55 8.46 8.20 1x9qA1 SER 62 HA 0.07 0.14 0.65 -0.75 4.49 4.61 1x9qA1 SER 62 HB2 -0.02 0.00 0.04 -0.04 3.95 3.94 1x9qA1 SER 62 HB3 0.22 0.00 0.08 -0.04 3.93 4.18 1x9qA1 PRO 63 HA 0.02 0.15 0.42 -0.51 4.44 4.52 1x9qA1 PRO 63 HB2 -0.21 -0.03 -0.19 -0.04 2.28 1.82 1x9qA1 PRO 63 HB3 -0.15 -0.01 -0.14 -0.04 2.02 1.68 1x9qA1 PRO 63 HG2 -0.65 -0.01 -0.09 -0.04 2.03 1.24 1x9qA1 PRO 63 HG3 -0.29 0.05 -0.06 -0.04 2.03 1.69 1x9qA1 PRO 63 HD2 -0.85 0.11 0.07 -0.04 3.68 2.96 1x9qA1 PRO 63 HD3 -0.27 0.14 0.14 -0.04 3.65 3.62 1x9qA1 LYS 64 H 0.10 0.52 0.27 -0.55 8.42 8.76 1x9qA1 LYS 64 HA 0.07 0.11 0.79 -0.75 4.32 4.54 1x9qA1 LYS 64 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 1x9qA1 LYS 64 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 1x9qA1 LYS 64 HG2 0.03 0.10 -0.22 -0.04 1.46 1.33 1x9qA1 LYS 64 HG3 0.02 0.17 -0.26 -0.04 1.46 1.35 1x9qA1 LYS 64 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.58 1x9qA1 LYS 64 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1x9qA1 LYS 64 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1x9qA1 LYS 64 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 1x9qA1 VAL 65 H -0.03 0.16 0.12 -0.55 8.24 7.95 1x9qA1 VAL 65 HA -0.30 0.09 0.63 -0.75 4.13 3.80 1x9qA1 VAL 65 HB -0.19 0.03 0.13 -0.04 2.12 2.05 1x9qA1 VAL 65 HG13 -0.23 -0.02 -0.16 -0.04 0.97 0.51 1x9qA1 VAL 65 HG23 -0.32 -0.01 -0.07 -0.04 0.95 0.52 1x9qA1 LEU 66 H -0.04 0.62 0.46 -0.55 8.37 8.86 1x9qA1 LEU 66 HA -0.08 0.20 0.97 -0.75 4.35 4.68 1x9qA1 LEU 66 HB2 0.04 -0.01 -0.06 -0.04 1.64 1.57 1x9qA1 LEU 66 HB3 -0.21 -0.01 -0.05 -0.04 1.64 1.33 1x9qA1 LEU 66 HG 0.01 -0.05 -0.16 -0.04 1.64 1.39 1x9qA1 LEU 66 HD13 -0.24 0.00 -0.15 -0.04 0.93 0.50 1x9qA1 LEU 66 HD23 -0.18 0.03 -0.20 -0.04 0.89 0.50 1x9qA1 ILE 67 H 0.05 0.37 0.32 -0.55 8.25 8.44 1x9qA1 ILE 67 HA 0.02 0.37 0.88 -0.75 4.18 4.70 1x9qA1 ILE 67 HB 0.34 -0.14 -0.02 -0.04 1.89 2.03 1x9qA1 ILE 67 HG12 0.02 0.00 -0.38 -0.04 1.49 1.09 1x9qA1 ILE 67 HG13 0.05 0.00 -0.38 -0.04 1.21 0.84 1x9qA1 ILE 67 HG23 0.07 0.02 -0.46 -0.04 0.93 0.52 1x9qA1 ILE 67 HD13 -0.03 -0.00 -0.28 -0.04 0.88 0.52 1x9qA1 TYR 68 H -0.23 0.73 0.24 -0.55 8.29 8.48 1x9qA1 TYR 68 HA -0.15 0.15 0.88 -0.75 4.56 4.68 1x9qA1 TYR 68 HB2 -0.17 0.25 0.09 -0.04 3.06 3.19 1x9qA1 TYR 68 HB3 -0.19 -0.04 -0.07 -0.04 2.98 2.65 1x9qA1 TYR 68 HD2 -0.12 -0.01 -0.29 -0.04 7.15 6.69 1x9qA1 TYR 68 HE2 -0.07 0.03 -0.20 -0.04 6.85 6.57 1x9qA1 LYS 69 H -0.05 0.15 0.13 -0.55 8.42 8.10 1x9qA1 LYS 69 HA -0.20 0.14 0.57 -0.75 4.32 4.08 1x9qA1 LYS 69 HB2 -0.23 0.07 -0.01 -0.04 1.87 1.67 1x9qA1 LYS 69 HB3 -0.20 -0.04 0.28 -0.04 1.79 1.79 1x9qA1 LYS 69 HG2 -0.27 -0.04 0.00 -0.04 1.46 1.12 1x9qA1 LYS 69 HG3 0.07 0.02 -0.02 -0.04 1.46 1.49 1x9qA1 LYS 69 HD2 -0.24 -0.07 -0.02 -0.04 1.69 1.32 1x9qA1 LYS 69 HD3 -0.14 -0.07 -0.19 -0.04 1.68 1.24 1x9qA1 LYS 69 HE2 0.20 0.15 0.02 -0.04 2.99 3.31 1x9qA1 LYS 69 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.88 1x9qA1 VAL 70 H -0.15 0.56 -0.10 -0.55 8.24 8.01 1x9qA1 VAL 70 HA -0.04 -0.01 0.18 -0.75 4.13 3.51 1x9qA1 VAL 70 HB -0.03 0.18 0.06 -0.04 2.12 2.29 1x9qA1 VAL 70 HG13 0.20 0.05 -0.37 -0.04 0.97 0.81 1x9qA1 VAL 70 HG23 -0.07 -0.01 -0.25 -0.04 0.95 0.58 1x9qA1 SER 71 H -0.12 0.51 -0.06 -0.55 8.46 8.24 1x9qA1 SER 71 HA -0.01 0.12 0.94 -0.75 4.49 4.78 1x9qA1 SER 71 HB2 -0.04 -0.02 0.20 -0.04 3.95 4.05 1x9qA1 SER 71 HB3 -0.00 0.02 -0.14 -0.04 3.93 3.77 1x9qA1 ASN 72 H -0.32 0.45 0.08 -0.55 8.53 8.20 1x9qA1 ASN 72 HA -0.22 0.08 0.80 -0.75 4.76 4.67 1x9qA1 ASN 72 HB2 -1.49 0.06 0.15 -0.04 2.88 1.57 1x9qA1 ASN 72 HB3 -0.68 0.01 -0.01 -0.04 2.79 2.07 1x9qA1 ASN 72 HD21 -0.15 -0.02 0.02 -0.04 7.03 6.83 1x9qA1 ASN 72 HD22 -0.18 0.01 0.04 -0.04 7.74 7.57 1x9qA1 ARG 73 H -0.09 0.16 0.22 -0.55 8.46 8.20 1x9qA1 ARG 73 HA -0.02 0.19 0.65 -0.75 4.34 4.42 1x9qA1 ARG 73 HB2 -0.02 0.04 0.14 -0.04 1.90 2.02 1x9qA1 ARG 73 HB3 -0.00 -0.10 0.11 -0.04 1.80 1.77 1x9qA1 ARG 73 HG2 0.01 0.09 -0.12 -0.04 1.67 1.61 1x9qA1 ARG 73 HG3 0.02 0.01 -0.01 -0.04 1.67 1.65 1x9qA1 ARG 73 HD2 0.02 -0.16 -0.05 -0.04 3.22 2.99 1x9qA1 ARG 73 HD3 0.06 0.18 -0.33 -0.04 3.22 3.08 1x9qA1 VAL 74 H 0.05 0.60 0.20 -0.55 8.24 8.54 1x9qA1 VAL 74 HA 0.14 -0.05 0.46 -0.75 4.13 3.92 1x9qA1 VAL 74 HB -0.01 0.06 0.15 -0.04 2.12 2.27 1x9qA1 VAL 74 HG13 -0.02 0.03 -0.06 -0.04 0.97 0.89 1x9qA1 VAL 74 HG23 0.01 0.00 -0.24 -0.04 0.95 0.68 1x9qA1 SER 75 H 0.06 0.05 0.20 -0.55 8.46 8.22 1x9qA1 SER 75 HA 0.03 0.06 0.40 -0.75 4.49 4.22 1x9qA1 SER 75 HB2 0.04 0.02 0.17 -0.04 3.95 4.15 1x9qA1 SER 75 HB3 0.04 -0.04 0.11 -0.04 3.93 4.00 1x9qA1 GLY 76 H 0.02 0.14 0.13 -0.55 8.43 8.17 1x9qA1 GLY 76 HA2 0.02 -0.06 0.36 -0.51 4.01 3.81 1x9qA1 GLY 76 HA3 0.02 0.16 0.82 -0.51 4.01 4.50 1x9qA1 VAL 77 H -0.00 0.61 -0.20 -0.55 8.24 8.09 1x9qA1 VAL 77 HA -0.06 0.05 0.58 -0.75 4.13 3.95 1x9qA1 VAL 77 HB -0.04 0.06 0.14 -0.04 2.12 2.25 1x9qA1 VAL 77 HG13 -0.28 0.02 -0.03 -0.04 0.97 0.64 1x9qA1 VAL 77 HG23 -0.10 0.00 0.10 -0.04 0.95 0.91 1x9qA1 PRO 78 HA 0.08 0.04 0.42 -0.51 4.44 4.47 1x9qA1 PRO 78 HB2 0.23 -0.09 0.01 -0.04 2.28 2.39 1x9qA1 PRO 78 HB3 0.10 0.01 0.13 -0.04 2.02 2.22 1x9qA1 PRO 78 HG2 0.26 0.02 0.08 -0.04 2.03 2.35 1x9qA1 PRO 78 HG3 0.11 0.07 0.12 -0.04 2.03 2.29 1x9qA1 PRO 78 HD2 0.10 0.08 0.21 -0.04 3.68 4.03 1x9qA1 PRO 78 HD3 0.04 0.24 0.34 -0.04 3.65 4.23 1x9qA1 ASP 79 H 0.05 0.11 0.18 -0.55 8.40 8.19 1x9qA1 ASP 79 HA 0.05 0.21 0.41 -0.75 4.63 4.55 1x9qA1 ASP 79 HB2 0.01 -0.05 0.09 -0.04 2.71 2.72 1x9qA1 ASP 79 HB3 0.01 0.03 0.11 -0.04 2.70 2.80 1x9qA1 ARG 80 H 0.05 -0.02 -0.43 -0.55 8.46 7.51 1x9qA1 ARG 80 HA -0.08 0.03 0.45 -0.75 4.34 3.99 1x9qA1 ARG 80 HB2 -0.17 0.01 -0.04 -0.04 1.90 1.65 1x9qA1 ARG 80 HB3 -0.23 0.15 0.10 -0.04 1.80 1.77 1x9qA1 ARG 80 HG2 -0.06 -0.03 -0.03 -0.04 1.67 1.51 1x9qA1 ARG 80 HG3 -0.01 -0.13 0.01 -0.04 1.67 1.49 1x9qA1 ARG 80 HD2 -0.09 0.33 -0.00 -0.04 3.22 3.42 1x9qA1 ARG 80 HD3 -0.03 -0.07 -0.01 -0.04 3.22 3.07 1x9qA1 PHE 81 H 0.23 0.40 -0.31 -0.55 8.34 8.11 1x9qA1 PHE 81 HA -0.10 0.26 0.92 -0.75 4.62 4.95 1x9qA1 PHE 81 HB2 -0.03 0.13 0.05 -0.04 3.15 3.26 1x9qA1 PHE 81 HB3 -0.07 -0.04 -0.10 -0.04 3.06 2.81 1x9qA1 PHE 81 HD2 -0.04 0.05 -0.06 -0.04 7.28 7.19 1x9qA1 PHE 81 HE2 0.11 -0.01 -0.07 -0.04 7.38 7.37 1x9qA1 PHE 81 HZ 0.11 -0.01 -0.06 -0.04 7.32 7.32 1x9qA1 SER 82 H -0.07 0.58 0.35 -0.55 8.46 8.78 1x9qA1 SER 82 HA -0.01 0.14 0.74 -0.75 4.49 4.61 1x9qA1 SER 82 HB2 -0.07 0.00 0.02 -0.04 3.95 3.86 1x9qA1 SER 82 HB3 -0.04 0.00 -0.04 -0.04 3.93 3.81 1x9qA1 GLY 83 H -0.02 0.22 0.21 -0.55 8.43 8.29 1x9qA1 GLY 83 HA2 -0.08 0.26 1.15 -0.51 4.01 4.83 1x9qA1 GLY 83 HA3 0.06 0.15 0.45 -0.51 4.01 4.16 1x9qA1 SER 84 H 0.13 0.56 0.43 -0.55 8.46 9.03 1x9qA1 SER 84 HA 0.07 0.14 0.66 -0.75 4.49 4.61 1x9qA1 SER 84 HB2 0.02 -0.10 0.14 -0.04 3.95 3.97 1x9qA1 SER 84 HB3 0.00 0.07 -0.21 -0.04 3.93 3.76 1x9qA1 GLY 85 H 0.04 0.13 0.18 -0.55 8.43 8.23 1x9qA1 GLY 85 HA2 -0.07 -0.00 0.41 -0.51 4.01 3.84 1x9qA1 GLY 85 HA3 -0.01 0.24 1.13 -0.51 4.01 4.86 1x9qA1 SER 86 H -0.43 0.56 0.33 -0.55 8.46 8.37 1x9qA1 SER 86 HA 0.08 0.08 0.45 -0.75 4.49 4.35 1x9qA1 SER 86 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.94 1x9qA1 SER 86 HB3 -0.02 0.16 -0.13 -0.04 3.93 3.90 1x9qA1 GLY 87 H 0.08 0.18 0.06 -0.55 8.43 8.20 1x9qA1 GLY 87 HA2 0.05 -0.04 0.41 -0.51 4.01 3.92 1x9qA1 GLY 87 HA3 -0.05 0.10 0.35 -0.51 4.01 3.90 1x9qA1 THR 88 H -0.16 0.25 0.37 -0.55 8.28 8.19 1x9qA1 THR 88 HA 0.13 0.19 0.90 -0.75 4.39 4.86 1x9qA1 THR 88 HB 0.01 0.22 0.19 -0.04 4.32 4.70 1x9qA1 THR 88 HG23 0.01 -0.01 -0.41 -0.04 1.22 0.78 1x9qA1 ASP 89 H -0.68 0.46 0.10 -0.55 8.40 7.73 1x9qA1 ASP 89 HA -0.17 0.24 1.12 -0.75 4.63 5.07 1x9qA1 ASP 89 HB2 -0.13 -0.00 -0.05 -0.04 2.71 2.48 1x9qA1 ASP 89 HB3 -0.23 -0.03 0.21 -0.04 2.70 2.61 1x9qA1 PHE 90 H 0.08 0.63 0.36 -0.55 8.34 8.87 1x9qA1 PHE 90 HA 0.11 0.19 1.07 -0.75 4.62 5.24 1x9qA1 PHE 90 HB2 0.11 0.03 0.00 -0.04 3.15 3.25 1x9qA1 PHE 90 HB3 0.26 0.08 0.01 -0.04 3.06 3.36 1x9qA1 PHE 90 HD2 0.02 0.19 -0.30 -0.04 7.28 7.14 1x9qA1 PHE 90 HE2 -0.03 0.03 -0.41 -0.04 7.38 6.93 1x9qA1 PHE 90 HZ -0.03 -0.03 -0.43 -0.04 7.32 6.79 1x9qA1 THR 91 H 0.35 0.62 0.32 -0.55 8.28 9.02 1x9qA1 THR 91 HA 0.21 0.34 1.08 -0.75 4.39 5.27 1x9qA1 THR 91 HB 0.04 -0.07 -0.02 -0.04 4.32 4.22 1x9qA1 THR 91 HG23 -0.05 0.01 -0.19 -0.04 1.22 0.95 1x9qA1 LEU 92 H -0.39 0.58 0.33 -0.55 8.37 8.34 1x9qA1 LEU 92 HA -0.56 0.28 1.04 -0.75 4.35 4.36 1x9qA1 LEU 92 HB2 -2.98 -0.03 -0.02 -0.04 1.64 -1.43 1x9qA1 LEU 92 HB3 -1.20 -0.05 0.09 -0.04 1.64 0.44 1x9qA1 LEU 92 HG -0.47 0.04 -0.35 -0.04 1.64 0.82 1x9qA1 LEU 92 HD13 -0.45 0.03 -0.15 -0.04 0.93 0.32 1x9qA1 LEU 92 HD23 -0.44 -0.01 -0.16 -0.04 0.89 0.24 1x9qA1 LYS 93 H -0.24 0.80 0.36 -0.55 8.42 8.78 1x9qA1 LYS 93 HA -0.21 0.28 1.09 -0.75 4.32 4.73 1x9qA1 LYS 93 HB2 -0.13 0.04 0.13 -0.04 1.87 1.87 1x9qA1 LYS 93 HB3 -0.14 -0.01 -0.01 -0.04 1.79 1.59 1x9qA1 LYS 93 HG2 -0.11 0.03 -0.00 -0.04 1.46 1.33 1x9qA1 LYS 93 HG3 -0.11 -0.05 -0.25 -0.04 1.46 1.01 1x9qA1 LYS 93 HD2 -0.07 0.01 -0.09 -0.04 1.69 1.50 1x9qA1 LYS 93 HD3 -0.08 -0.01 -0.07 -0.04 1.68 1.48 1x9qA1 LYS 93 HE2 -0.05 -0.02 -0.11 -0.04 2.99 2.77 1x9qA1 LYS 93 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.80 1x9qA1 ILE 94 H -0.24 0.60 0.29 -0.55 8.25 8.34 1x9qA1 ILE 94 HA -0.50 0.30 0.95 -0.75 4.18 4.18 1x9qA1 ILE 94 HB -0.30 -0.10 0.10 -0.04 1.89 1.54 1x9qA1 ILE 94 HG12 -0.46 0.06 -0.23 -0.04 1.49 0.82 1x9qA1 ILE 94 HG13 -0.39 -0.06 -0.45 -0.04 1.21 0.28 1x9qA1 ILE 94 HG23 -0.66 0.02 -0.23 -0.04 0.93 0.02 1x9qA1 ILE 94 HD13 -0.48 -0.00 -0.15 -0.04 0.88 0.20 1x9qA1 ASN 95 H -0.28 0.66 0.19 -0.55 8.53 8.56 1x9qA1 ASN 95 HA -0.13 0.01 0.68 -0.75 4.76 4.56 1x9qA1 ASN 95 HB2 -0.13 0.00 0.16 -0.04 2.88 2.87 1x9qA1 ASN 95 HB3 -0.10 0.00 -0.04 -0.04 2.79 2.61 1x9qA1 ASN 95 HD21 -0.06 -0.03 -0.01 -0.04 7.03 6.89 1x9qA1 ASN 95 HD22 -0.07 0.00 -0.02 -0.04 7.74 7.62 1x9qA1 ARG 96 H -0.09 0.13 -0.02 -0.55 8.46 7.93 1x9qA1 ARG 96 HA -0.06 0.13 0.20 -0.75 4.34 3.85 1x9qA1 ARG 96 HB2 -0.06 -0.05 -0.09 -0.04 1.90 1.66 1x9qA1 ARG 96 HB3 -0.06 0.04 0.01 -0.04 1.80 1.75 1x9qA1 ARG 96 HG2 -0.03 -0.01 -0.01 -0.04 1.67 1.57 1x9qA1 ARG 96 HG3 -0.03 0.07 0.08 -0.04 1.67 1.75 1x9qA1 ARG 96 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.15 1x9qA1 ARG 96 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.14 1x9qA1 VAL 97 H -0.08 0.59 -0.08 -0.55 8.24 8.11 1x9qA1 VAL 97 HA -0.10 0.06 0.19 -0.75 4.13 3.53 1x9qA1 VAL 97 HB -0.05 -0.08 0.01 -0.04 2.12 1.97 1x9qA1 VAL 97 HG13 -0.00 -0.02 -0.32 -0.04 0.97 0.59 1x9qA1 VAL 97 HG23 -0.11 0.06 -0.16 -0.04 0.95 0.70 1x9qA1 GLU 98 H -0.00 0.15 0.18 -0.55 8.60 8.38 1x9qA1 GLU 98 HA 0.01 0.21 0.95 -0.75 4.29 4.70 1x9qA1 GLU 98 HB2 0.04 -0.16 -0.03 -0.04 2.09 1.90 1x9qA1 GLU 98 HB3 0.02 -0.01 0.16 -0.04 1.99 2.12 1x9qA1 GLU 98 HG2 -0.00 0.21 -0.05 -0.04 2.34 2.46 1x9qA1 GLU 98 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1x9qA1 ALA 99 H 0.02 0.18 0.15 -0.55 8.40 8.21 1x9qA1 ALA 99 HA 0.03 0.09 0.30 -0.75 4.34 4.01 1x9qA1 ALA 99 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1x9qA1 GLU 100 H 0.05 0.04 -0.20 -0.55 8.60 7.94 1x9qA1 GLU 100 HA 0.05 0.13 0.41 -0.75 4.29 4.13 1x9qA1 GLU 100 HB2 0.05 -0.06 0.07 -0.04 2.09 2.11 1x9qA1 GLU 100 HB3 0.08 0.02 -0.05 -0.04 1.99 1.99 1x9qA1 GLU 100 HG2 0.05 -0.00 -0.05 -0.04 2.34 2.29 1x9qA1 GLU 100 HG3 0.05 0.06 0.07 -0.04 2.34 2.49 1x9qA1 ASP 101 H 0.10 0.36 -0.48 -0.55 8.40 7.83 1x9qA1 ASP 101 HA 0.25 0.12 0.52 -0.75 4.63 4.77 1x9qA1 ASP 101 HB2 0.11 0.09 -0.04 -0.04 2.71 2.83 1x9qA1 ASP 101 HB3 0.29 -0.01 0.01 -0.04 2.70 2.95 1x9qA1 LEU 102 H 0.08 0.33 -0.28 -0.55 8.37 7.96 1x9qA1 LEU 102 HA 0.13 0.05 0.37 -0.75 4.35 4.15 1x9qA1 LEU 102 HB2 0.05 0.04 0.14 -0.04 1.64 1.83 1x9qA1 LEU 102 HB3 0.05 0.02 0.10 -0.04 1.64 1.77 1x9qA1 LEU 102 HG 0.05 0.04 0.05 -0.04 1.64 1.74 1x9qA1 LEU 102 HD13 0.03 -0.04 0.02 -0.04 0.93 0.90 1x9qA1 LEU 102 HD23 0.05 -0.03 -0.25 -0.04 0.89 0.62 1x9qA1 GLY 103 H 0.09 0.47 0.39 -0.55 8.43 8.83 1x9qA1 GLY 103 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 1x9qA1 GLY 103 HA3 -0.05 0.17 0.60 -0.51 4.01 4.23 1x9qA1 VAL 104 H -0.07 0.67 0.26 -0.55 8.24 8.55 1x9qA1 VAL 104 HA -0.04 0.26 1.04 -0.75 4.13 4.64 1x9qA1 VAL 104 HB -0.08 -0.00 0.09 -0.04 2.12 2.09 1x9qA1 VAL 104 HG13 -0.62 -0.00 -0.27 -0.04 0.97 0.03 1x9qA1 VAL 104 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.76 1x9qA1 TYR 105 H 0.14 0.71 0.38 -0.55 8.29 8.97 1x9qA1 TYR 105 HA 0.16 0.35 1.01 -0.75 4.56 5.33 1x9qA1 TYR 105 HB2 0.10 -0.00 0.16 -0.04 3.06 3.27 1x9qA1 TYR 105 HB3 0.30 -0.03 -0.03 -0.04 2.98 3.18 1x9qA1 TYR 105 HD2 0.10 0.04 -0.06 -0.04 7.15 7.19 1x9qA1 TYR 105 HE2 0.13 0.01 -0.10 -0.04 6.85 6.86 1x9qA1 PHE 106 H 0.51 0.53 0.28 -0.55 8.34 9.10 1x9qA1 PHE 106 HA 0.22 0.09 0.95 -0.75 4.62 5.13 1x9qA1 PHE 106 HB2 0.16 -0.07 -0.05 -0.04 3.15 3.14 1x9qA1 PHE 106 HB3 0.17 0.11 -0.07 -0.04 3.06 3.24 1x9qA1 PHE 106 HD2 0.04 0.10 -0.20 -0.04 7.28 7.19 1x9qA1 PHE 106 HE2 -0.02 0.07 -0.19 -0.04 7.38 7.20 1x9qA1 PHE 106 HZ -0.02 0.01 -0.13 -0.04 7.32 7.14 1x9qA1 CYS 107 H 0.10 0.07 0.15 -0.55 8.50 8.27 1x9qA1 CYS 107 HA -0.39 0.41 1.10 -0.75 4.58 4.95 1x9qA1 CYS 107 HB2 -0.99 0.06 0.05 -0.04 2.97 2.05 1x9qA1 CYS 107 HB3 -1.82 0.01 -0.03 -0.04 2.97 1.09 1x9qA1 SER 108 H -0.31 0.55 0.32 -0.55 8.46 8.47 1x9qA1 SER 108 HA -0.27 0.19 0.80 -0.75 4.49 4.44 1x9qA1 SER 108 HB2 -0.98 0.00 -0.03 -0.04 3.95 2.90 1x9qA1 SER 108 HB3 -0.22 0.00 -0.30 -0.04 3.93 3.37 1x9qA1 GLN 109 H -0.33 0.64 0.33 -0.55 8.47 8.58 1x9qA1 GLN 109 HA -0.37 0.34 1.17 -0.75 4.36 4.75 1x9qA1 GLN 109 HB2 -0.18 -0.08 0.16 -0.04 2.15 2.00 1x9qA1 GLN 109 HB3 -0.20 -0.00 0.01 -0.04 2.02 1.79 1x9qA1 GLN 109 HG2 -0.06 0.01 -0.04 -0.04 2.40 2.27 1x9qA1 GLN 109 HG3 -0.16 0.04 0.17 -0.04 2.39 2.41 1x9qA1 GLN 109 HE21 0.00 0.44 0.01 -0.04 6.97 7.37 1x9qA1 GLN 109 HE22 -0.05 0.02 0.12 -0.04 7.69 7.74 1x9qA1 SER 110 H -0.47 0.54 0.25 -0.55 8.46 8.23 1x9qA1 SER 110 HA -1.48 0.21 0.67 -0.75 4.49 3.14 1x9qA1 SER 110 HB2 -2.65 -0.01 0.07 -0.04 3.95 1.32 1x9qA1 SER 110 HB3 -2.13 0.05 -0.15 -0.04 3.93 1.66 1x9qA1 THR 111 H -0.29 0.11 0.09 -0.55 8.28 7.65 1x9qA1 THR 111 HA -0.11 0.07 0.62 -0.75 4.39 4.22 1x9qA1 THR 111 HB -0.29 0.01 0.09 -0.04 4.32 4.09 1x9qA1 THR 111 HG23 -0.44 -0.01 -0.25 -0.04 1.22 0.47 1x9qA1 HIS 112 H -0.12 0.08 -0.14 -0.55 8.41 7.68 1x9qA1 HIS 112 HA -0.04 0.15 0.77 -0.75 4.63 4.76 1x9qA1 HIS 112 HB2 -0.06 -0.01 -0.10 -0.04 3.26 3.06 1x9qA1 HIS 112 HB3 -0.05 0.13 -0.11 -0.04 3.20 3.13 1x9qA1 HIS 112 HD2 -0.05 -0.08 -0.10 -0.04 6.97 6.70 1x9qA1 HIS 112 HE1 -0.05 -0.02 -0.09 -0.04 7.75 7.55 1x9qA1 VAL 113 H -0.04 0.18 0.03 -0.55 8.24 7.86 1x9qA1 VAL 113 HA -0.30 -0.02 0.48 -0.75 4.13 3.54 1x9qA1 VAL 113 HB -0.31 0.02 0.05 -0.04 2.12 1.84 1x9qA1 VAL 113 HG13 -0.37 -0.00 -0.18 -0.04 0.97 0.38 1x9qA1 VAL 113 HG23 -0.54 0.00 -0.15 -0.04 0.95 0.22 1x9qA1 PRO 114 HA -0.81 -0.06 0.30 -0.51 4.44 3.36 1x9qA1 PRO 114 HB2 0.21 0.20 -0.06 -0.04 2.28 2.59 1x9qA1 PRO 114 HB3 0.35 -0.03 0.04 -0.04 2.02 2.34 1x9qA1 PRO 114 HG2 0.06 0.02 0.05 -0.04 2.03 2.12 1x9qA1 PRO 114 HG3 0.13 -0.02 0.09 -0.04 2.03 2.19 1x9qA1 PRO 114 HD2 0.02 0.11 0.27 -0.04 3.68 4.04 1x9qA1 PRO 114 HD3 0.07 0.07 0.17 -0.04 3.65 3.91 1x9qA1 TRP 115 H -1.47 -0.01 0.09 -0.55 7.97 6.03 1x9qA1 TRP 115 HA -0.40 0.22 0.68 -0.75 4.62 4.36 1x9qA1 TRP 115 HB2 -1.05 -0.12 0.07 -0.04 3.23 2.09 1x9qA1 TRP 115 HB3 -0.44 0.07 0.02 -0.04 3.23 2.84 1x9qA1 TRP 115 HD1 -0.53 0.21 -0.31 -0.04 7.22 6.55 1x9qA1 TRP 115 HE1 -0.23 0.04 -0.27 -0.04 10.20 9.71 1x9qA1 TRP 115 HE3 -0.04 -0.00 -0.16 -0.04 7.59 7.36 1x9qA1 TRP 115 HZ2 0.06 -0.01 -0.11 -0.04 7.44 7.34 1x9qA1 TRP 115 HZ3 0.06 -0.00 -0.21 -0.04 7.13 6.94 1x9qA1 TRP 115 HH2 -0.01 -0.03 -0.15 -0.04 7.19 6.95 1x9qA1 THR 116 H -0.17 0.38 0.38 -0.55 8.28 8.32 1x9qA1 THR 116 HA 0.14 0.14 0.98 -0.75 4.39 4.90 1x9qA1 THR 116 HB 0.07 0.01 0.13 -0.04 4.32 4.48 1x9qA1 THR 116 HG23 0.08 0.07 -0.21 -0.04 1.22 1.12 1x9qA1 PHE 117 H 0.25 0.30 0.27 -0.55 8.34 8.61 1x9qA1 PHE 117 HA -0.01 0.13 1.10 -0.75 4.62 5.08 1x9qA1 PHE 117 HB2 -0.01 0.19 0.14 -0.04 3.15 3.43 1x9qA1 PHE 117 HB3 -0.03 0.14 0.08 -0.04 3.06 3.20 1x9qA1 PHE 117 HD2 -0.09 0.05 -0.20 -0.04 7.28 7.00 1x9qA1 PHE 117 HE2 -0.31 -0.04 -0.29 -0.04 7.38 6.69 1x9qA1 PHE 117 HZ -0.00 -0.02 -0.26 -0.04 7.32 6.99 1x9qA1 GLY 118 H 0.15 0.62 0.31 -0.55 8.43 8.96 1x9qA1 GLY 118 HA2 0.12 0.38 0.73 -0.51 4.01 4.73 1x9qA1 GLY 118 HA3 0.13 -0.13 0.34 -0.51 4.01 3.83 1x9qA1 GLY 119 H 0.13 0.09 0.24 -0.55 8.43 8.34 1x9qA1 GLY 119 HA2 0.20 0.15 0.48 -0.51 4.01 4.34 1x9qA1 GLY 119 HA3 0.12 0.02 0.41 -0.51 4.01 4.05 1x9qA1 GLY 120 H 0.13 -0.13 -0.28 -0.55 8.43 7.60 1x9qA1 GLY 120 HA2 -0.36 0.21 0.40 -0.51 4.01 3.75 1x9qA1 GLY 120 HA3 -0.43 0.13 0.57 -0.51 4.01 3.77 1x9qA1 THR 121 H -0.08 0.55 0.29 -0.55 8.28 8.48 1x9qA1 THR 121 HA 0.02 0.36 0.81 -0.75 4.39 4.83 1x9qA1 THR 121 HB 0.14 -0.11 0.12 -0.04 4.32 4.43 1x9qA1 THR 121 HG23 0.04 0.00 -0.33 -0.04 1.22 0.89 1x9qA1 LYS 122 H 0.02 0.63 0.25 -0.55 8.42 8.76 1x9qA1 LYS 122 HA 0.04 0.20 0.81 -0.75 4.32 4.60 1x9qA1 LYS 122 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 1x9qA1 LYS 122 HB3 0.02 -0.10 0.19 -0.04 1.79 1.86 1x9qA1 LYS 122 HG2 0.03 -0.02 -0.34 -0.04 1.46 1.09 1x9qA1 LYS 122 HG3 0.02 0.04 -0.15 -0.04 1.46 1.33 1x9qA1 LYS 122 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 1x9qA1 LYS 122 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.55 1x9qA1 LYS 122 HE2 0.02 0.01 -0.08 -0.04 2.99 2.91 1x9qA1 LYS 122 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1x9qA1 LEU 123 H 0.16 0.74 0.42 -0.55 8.37 9.14 1x9qA1 LEU 123 HA 0.05 0.21 0.76 -0.75 4.35 4.61 1x9qA1 LEU 123 HB2 0.18 -0.01 0.05 -0.04 1.64 1.82 1x9qA1 LEU 123 HB3 0.27 -0.01 0.21 -0.04 1.64 2.07 1x9qA1 LEU 123 HG 0.06 -0.03 -0.22 -0.04 1.64 1.41 1x9qA1 LEU 123 HD13 -0.04 0.04 -0.06 -0.04 0.93 0.83 1x9qA1 LEU 123 HD23 0.05 0.01 -0.19 -0.04 0.89 0.72 1x9qA1 GLU 124 H 0.03 0.55 0.12 -0.55 8.60 8.76 1x9qA1 GLU 124 HA 0.04 0.19 0.62 -0.75 4.29 4.38 1x9qA1 GLU 124 HB2 0.02 -0.00 0.00 -0.04 2.09 2.07 1x9qA1 GLU 124 HB3 0.03 0.07 -0.32 -0.04 1.99 1.73 1x9qA1 GLU 124 HG2 0.02 0.09 -0.22 -0.04 2.34 2.19 1x9qA1 GLU 124 HG3 0.02 -0.05 -0.03 -0.04 2.34 2.23 1x9qA1 LYS 149 HA 0.03 -0.08 0.24 -0.75 4.32 3.75 1x9qA1 ASP 150 H 0.04 0.14 0.12 -0.55 8.40 8.15 1x9qA1 ASP 150 HA 0.07 0.05 0.36 -0.75 4.63 4.36 1x9qA1 ASP 150 HB2 0.06 0.24 -0.10 -0.04 2.71 2.86 1x9qA1 ASP 150 HB3 0.14 -0.03 0.23 -0.04 2.70 3.00 1x9qA1 GLY 151 H 0.03 0.06 -0.15 -0.55 8.43 7.83 1x9qA1 GLY 151 HA2 0.02 -0.01 0.26 -0.51 4.01 3.77 1x9qA1 GLY 151 HA3 0.02 0.06 0.33 -0.51 4.01 3.91 1x9qA1 GLY 152 H 0.01 0.42 -0.68 -0.55 8.43 7.63 1x9qA1 GLY 152 HA2 0.00 0.05 0.24 -0.51 4.01 3.79 1x9qA1 GLY 152 HA3 -0.01 -0.01 0.53 -0.51 4.01 4.02 1x9qA1 VAL 153 H -0.03 0.40 -0.16 -0.55 8.24 7.90 1x9qA1 VAL 153 HA -0.01 0.08 0.56 -0.75 4.13 4.01 1x9qA1 VAL 153 HB -0.17 0.02 0.13 -0.04 2.12 2.07 1x9qA1 VAL 153 HG13 -0.25 -0.04 -0.22 -0.04 0.97 0.42 1x9qA1 VAL 153 HG23 -0.44 0.00 -0.08 -0.04 0.95 0.39 1x9qA1 LYS 154 H 0.03 0.59 0.37 -0.55 8.42 8.85 1x9qA1 LYS 154 HA 0.03 0.14 0.76 -0.75 4.32 4.50 1x9qA1 LYS 154 HB2 -0.02 -0.09 0.05 -0.04 1.87 1.78 1x9qA1 LYS 154 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.72 1x9qA1 LYS 154 HG2 0.01 0.07 -0.15 -0.04 1.46 1.35 1x9qA1 LYS 154 HG3 -0.01 0.22 -0.49 -0.04 1.46 1.14 1x9qA1 LYS 154 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 1x9qA1 LYS 154 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.55 1x9qA1 LYS 154 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.80 1x9qA1 LYS 154 HE3 -0.01 -0.00 -0.10 -0.04 2.99 2.84 1x9qA1 LEU 155 H 0.06 0.31 0.13 -0.55 8.37 8.32 1x9qA1 LEU 155 HA 0.05 0.25 0.68 -0.75 4.35 4.58 1x9qA1 LEU 155 HB2 0.07 -0.03 -0.08 -0.04 1.64 1.55 1x9qA1 LEU 155 HB3 0.03 -0.04 -0.12 -0.04 1.64 1.48 1x9qA1 LEU 155 HG 0.25 0.12 -0.17 -0.04 1.64 1.81 1x9qA1 LEU 155 HD13 0.10 -0.03 -0.45 -0.04 0.93 0.51 1x9qA1 LEU 155 HD23 0.07 0.01 -0.32 -0.04 0.89 0.61 1x9qA1 ASP 156 H 0.01 0.55 0.19 -0.55 8.40 8.61 1x9qA1 ASP 156 HA 0.05 0.10 1.09 -0.75 4.63 5.11 1x9qA1 ASP 156 HB2 0.01 0.04 0.17 -0.04 2.71 2.89 1x9qA1 ASP 156 HB3 0.03 0.04 0.02 -0.04 2.70 2.74 1x9qA1 GLU 157 H 0.08 0.10 0.20 -0.55 8.60 8.43 1x9qA1 GLU 157 HA 0.17 0.35 1.00 -0.75 4.29 5.07 1x9qA1 GLU 157 HB2 0.15 -0.01 -0.02 -0.04 2.09 2.17 1x9qA1 GLU 157 HB3 0.32 0.08 0.02 -0.04 1.99 2.37 1x9qA1 GLU 157 HG2 0.25 0.08 0.01 -0.04 2.34 2.63 1x9qA1 GLU 157 HG3 0.02 0.03 -0.04 -0.04 2.34 2.31 1x9qA1 THR 158 H 0.15 0.66 0.47 -0.55 8.28 9.02 1x9qA1 THR 158 HA 0.05 0.15 0.84 -0.75 4.39 4.68 1x9qA1 THR 158 HB 0.03 -0.03 0.16 -0.04 4.32 4.43 1x9qA1 THR 158 HG23 0.04 0.02 -0.18 -0.04 1.22 1.06 1x9qA1 GLY 159 H 0.00 0.18 0.20 -0.55 8.43 8.27 1x9qA1 GLY 159 HA2 -0.04 0.02 0.40 -0.51 4.01 3.88 1x9qA1 GLY 159 HA3 -0.06 0.27 0.93 -0.51 4.01 4.65 1x9qA1 GLY 160 H -0.03 -0.04 -0.11 -0.55 8.43 7.70 1x9qA1 GLY 160 HA2 -0.12 0.05 0.30 -0.51 4.01 3.72 1x9qA1 GLY 160 HA3 -0.05 0.03 0.21 -0.51 4.01 3.69 1x9qA1 GLY 161 H -0.07 0.30 0.41 -0.55 8.43 8.52 1x9qA1 GLY 161 HA2 -0.03 0.00 0.32 -0.51 4.01 3.79 1x9qA1 GLY 161 HA3 -0.04 0.10 0.59 -0.51 4.01 4.15 1x9qA1 LEU 162 H -0.03 0.18 0.20 -0.55 8.37 8.17 1x9qA1 LEU 162 HA -0.03 0.28 0.98 -0.75 4.35 4.83 1x9qA1 LEU 162 HB2 -0.01 -0.03 0.02 -0.04 1.64 1.57 1x9qA1 LEU 162 HB3 -0.02 -0.03 0.16 -0.04 1.64 1.71 1x9qA1 LEU 162 HG -0.02 0.02 -0.33 -0.04 1.64 1.28 1x9qA1 LEU 162 HD13 -0.01 0.03 -0.08 -0.04 0.93 0.83 1x9qA1 LEU 162 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1x9qA1 VAL 163 H -0.03 0.72 0.41 -0.55 8.24 8.79 1x9qA1 VAL 163 HA -0.03 0.14 0.73 -0.75 4.13 4.22 1x9qA1 VAL 163 HB -0.04 -0.04 0.12 -0.04 2.12 2.12 1x9qA1 VAL 163 HG13 -0.06 0.02 -0.24 -0.04 0.97 0.65 1x9qA1 VAL 163 HG23 -0.05 0.01 -0.28 -0.04 0.95 0.59 1x9qA1 GLN 164 H -0.02 0.13 0.15 -0.55 8.47 8.18 1x9qA1 GLN 164 HA -0.01 0.22 0.80 -0.75 4.36 4.62 1x9qA1 GLN 164 HB2 -0.01 -0.04 0.09 -0.04 2.15 2.15 1x9qA1 GLN 164 HB3 -0.01 0.06 0.10 -0.04 2.02 2.14 1x9qA1 GLN 164 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.34 1x9qA1 GLN 164 HG3 -0.01 0.24 -0.00 -0.04 2.39 2.58 1x9qA1 GLN 164 HE21 -0.01 0.02 -0.20 -0.04 6.97 6.74 1x9qA1 GLN 164 HE22 -0.01 0.11 -0.22 -0.04 7.69 7.53 1x9qA1 PRO 165 HA -0.00 0.19 0.31 -0.51 4.44 4.43 1x9qA1 PRO 165 HB2 -0.00 0.03 0.05 -0.04 2.28 2.32 1x9qA1 PRO 165 HB3 0.00 0.02 0.13 -0.04 2.02 2.14 1x9qA1 PRO 165 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 1x9qA1 PRO 165 HG3 0.00 -0.03 -0.04 -0.04 2.03 1.92 1x9qA1 PRO 165 HD2 -0.00 0.13 0.18 -0.04 3.68 3.94 1x9qA1 PRO 165 HD3 -0.00 0.14 0.21 -0.04 3.65 3.96 1x9qA1 GLY 166 H -0.00 0.73 0.17 -0.55 8.43 8.78 1x9qA1 GLY 166 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 1x9qA1 GLY 166 HA3 -0.01 0.12 0.71 -0.51 4.01 4.32 1x9qA1 GLY 167 H -0.02 0.40 -0.32 -0.55 8.43 7.95 1x9qA1 GLY 167 HA2 -0.03 0.04 0.43 -0.51 4.01 3.93 1x9qA1 GLY 167 HA3 -0.03 0.08 0.32 -0.51 4.01 3.86 1x9qA1 ALA 168 H -0.05 0.19 0.24 -0.55 8.40 8.22 1x9qA1 ALA 168 HA -0.09 0.38 0.97 -0.75 4.34 4.84 1x9qA1 ALA 168 HB3 -0.07 -0.03 0.05 -0.04 1.41 1.32 1x9qA1 MET 169 H -0.18 0.62 0.31 -0.55 8.47 8.67 1x9qA1 MET 169 HA -0.13 0.07 0.68 -0.75 4.52 4.39 1x9qA1 MET 169 HB2 -0.15 0.04 -0.38 -0.04 2.15 1.62 1x9qA1 MET 169 HB3 -0.26 -0.04 -0.09 -0.04 2.03 1.60 1x9qA1 MET 169 HG2 -0.24 -0.02 -0.30 -0.04 2.63 2.04 1x9qA1 MET 169 HG3 -0.14 0.06 0.02 -0.04 2.56 2.46 1x9qA1 MET 169 HE3 -0.09 0.03 -0.33 -0.04 2.10 1.66 1x9qA1 LYS 170 H -0.14 0.22 0.16 -0.55 8.42 8.11 1x9qA1 LYS 170 HA -0.22 0.28 1.16 -0.75 4.32 4.79 1x9qA1 LYS 170 HB2 -0.11 -0.04 0.01 -0.04 1.87 1.69 1x9qA1 LYS 170 HB3 -0.09 -0.02 0.12 -0.04 1.79 1.76 1x9qA1 LYS 170 HG2 -0.02 0.03 -0.38 -0.04 1.46 1.05 1x9qA1 LYS 170 HG3 -0.07 -0.00 -0.13 -0.04 1.46 1.22 1x9qA1 LYS 170 HD2 -0.10 -0.01 -0.08 -0.04 1.69 1.46 1x9qA1 LYS 170 HD3 -0.08 -0.01 -0.08 -0.04 1.68 1.46 1x9qA1 LYS 170 HE2 -0.07 0.01 -0.15 -0.04 2.99 2.74 1x9qA1 LYS 170 HE3 -0.17 -0.02 -0.12 -0.04 2.99 2.63 1x9qA1 LEU 171 H -0.35 0.64 0.30 -0.55 8.37 8.42 1x9qA1 LEU 171 HA -0.13 0.27 1.04 -0.75 4.35 4.77 1x9qA1 LEU 171 HB2 -1.05 -0.10 0.06 -0.04 1.64 0.50 1x9qA1 LEU 171 HB3 -0.37 0.04 0.03 -0.04 1.64 1.30 1x9qA1 LEU 171 HG -0.63 0.04 -0.12 -0.04 1.64 0.89 1x9qA1 LEU 171 HD13 -0.73 -0.01 -0.13 -0.04 0.93 0.02 1x9qA1 LEU 171 HD23 -0.28 0.01 -0.39 -0.04 0.89 0.19 1x9qA1 SER 172 H 0.12 0.63 0.38 -0.55 8.46 9.04 1x9qA1 SER 172 HA 0.25 0.20 1.05 -0.75 4.49 5.24 1x9qA1 SER 172 HB2 0.13 -0.05 0.04 -0.04 3.95 4.03 1x9qA1 SER 172 HB3 0.19 0.01 0.00 -0.04 3.93 4.08 1x9qA1 CYS 173 H -0.10 0.55 0.30 -0.55 8.50 8.69 1x9qA1 CYS 173 HA 0.05 0.32 0.94 -0.75 4.58 5.13 1x9qA1 CYS 173 HB2 -0.16 -0.03 -0.14 -0.04 2.97 2.60 1x9qA1 CYS 173 HB3 -0.10 0.04 0.14 -0.04 2.97 3.01 1x9qA1 VAL 174 H -0.02 0.44 0.27 -0.55 8.24 8.38 1x9qA1 VAL 174 HA -0.13 0.20 0.96 -0.75 4.13 4.40 1x9qA1 VAL 174 HB -0.03 -0.04 0.14 -0.04 2.12 2.16 1x9qA1 VAL 174 HG13 -0.08 0.04 -0.06 -0.04 0.97 0.83 1x9qA1 VAL 174 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.80 1x9qA1 THR 175 H -0.18 0.58 0.37 -0.55 8.28 8.50 1x9qA1 THR 175 HA -0.04 0.27 1.11 -0.75 4.39 4.97 1x9qA1 THR 175 HB 0.01 0.04 0.18 -0.04 4.32 4.51 1x9qA1 THR 175 HG23 0.17 -0.03 -0.20 -0.04 1.22 1.12 1x9qA1 SER 176 H -0.15 0.61 0.44 -0.55 8.46 8.82 1x9qA1 SER 176 HA -0.31 0.05 0.53 -0.75 4.49 4.01 1x9qA1 SER 176 HB2 -0.12 -0.06 0.17 -0.04 3.95 3.90 1x9qA1 SER 176 HB3 -0.13 0.12 -0.05 -0.04 3.93 3.83 1x9qA1 GLY 177 H -0.17 0.13 0.15 -0.55 8.43 8.00 1x9qA1 GLY 177 HA2 -0.06 0.03 0.28 -0.51 4.01 3.76 1x9qA1 GLY 177 HA3 -0.05 0.26 0.36 -0.51 4.01 4.07 1x9qA1 PHE 178 H -0.48 0.17 -0.22 -0.55 8.34 7.26 1x9qA1 PHE 178 HA -0.09 0.18 0.59 -0.75 4.62 4.54 1x9qA1 PHE 178 HB2 -0.46 -0.03 -0.08 -0.04 3.15 2.53 1x9qA1 PHE 178 HB3 -0.36 0.14 -0.15 -0.04 3.06 2.66 1x9qA1 PHE 178 HD2 -0.84 0.03 -0.39 -0.04 7.28 6.04 1x9qA1 PHE 178 HE2 -0.21 0.05 -0.16 -0.04 7.38 7.02 1x9qA1 PHE 178 HZ 0.00 0.02 -0.15 -0.04 7.32 7.15 1x9qA1 THR 179 H 0.23 0.22 0.00 -0.55 8.28 8.18 1x9qA1 THR 179 HA 0.09 0.10 0.57 -0.75 4.39 4.40 1x9qA1 THR 179 HB 0.42 0.02 0.17 -0.04 4.32 4.89 1x9qA1 THR 179 HG23 0.26 -0.02 -0.02 -0.04 1.22 1.40 1x9qA1 PHE 180 H 0.06 0.38 0.21 -0.55 8.34 8.44 1x9qA1 PHE 180 HA 0.12 0.06 0.11 -0.75 4.62 4.16 1x9qA1 PHE 180 HB2 -0.28 0.12 0.13 -0.04 3.15 3.08 1x9qA1 PHE 180 HB3 -0.05 -0.02 0.12 -0.04 3.06 3.06 1x9qA1 PHE 180 HD2 -0.09 -0.01 -0.11 -0.04 7.28 7.03 1x9qA1 PHE 180 HE2 0.01 -0.02 -0.26 -0.04 7.38 7.07 1x9qA1 PHE 180 HZ -0.03 0.09 -0.32 -0.04 7.32 7.02 1x9qA1 GLY 181 H 0.19 0.07 -0.32 -0.55 8.43 7.83 1x9qA1 GLY 181 HA2 0.14 0.04 0.41 -0.51 4.01 4.10 1x9qA1 GLY 181 HA3 0.02 0.00 0.30 -0.51 4.01 3.82 1x9qA1 HIS 182 H 0.36 0.67 -0.29 -0.55 8.41 8.60 1x9qA1 HIS 182 HA 0.17 0.12 0.87 -0.75 4.63 5.04 1x9qA1 HIS 182 HB2 0.36 0.11 0.06 -0.04 3.26 3.75 1x9qA1 HIS 182 HB3 0.20 -0.05 0.16 -0.04 3.20 3.46 1x9qA1 HIS 182 HD2 0.17 0.00 0.03 -0.04 6.97 7.12 1x9qA1 HIS 182 HE1 0.10 -0.00 -0.03 -0.04 7.75 7.77 1x9qA1 TYR 183 H 0.29 0.48 -0.22 -0.55 8.29 8.29 1x9qA1 TYR 183 HA 0.01 0.25 0.92 -0.75 4.56 4.99 1x9qA1 TYR 183 HB2 0.02 0.07 -0.05 -0.04 3.06 3.07 1x9qA1 TYR 183 HB3 0.01 -0.01 -0.21 -0.04 2.98 2.74 1x9qA1 TYR 183 HD2 0.04 -0.09 -0.55 -0.04 7.15 6.52 1x9qA1 TYR 183 HE2 0.11 -0.00 -0.25 -0.04 6.85 6.67 1x9qA1 TRP 184 H 0.11 0.65 0.34 -0.55 7.97 8.52 1x9qA1 TRP 184 HA 0.03 0.16 0.83 -0.75 4.62 4.89 1x9qA1 TRP 184 HB2 0.02 -0.03 0.11 -0.04 3.23 3.29 1x9qA1 TRP 184 HB3 -0.04 0.04 -0.10 -0.04 3.23 3.09 1x9qA1 TRP 184 HD1 0.00 0.05 -0.31 -0.04 7.22 6.92 1x9qA1 TRP 184 HE1 -0.16 -0.03 -0.04 -0.04 10.20 9.93 1x9qA1 TRP 184 HE3 0.02 0.01 -0.11 -0.04 7.59 7.47 1x9qA1 TRP 184 HZ2 -1.57 0.00 -0.03 -0.04 7.44 5.80 1x9qA1 TRP 184 HZ3 -0.01 0.05 -0.10 -0.04 7.13 7.04 1x9qA1 TRP 184 HH2 -0.35 0.02 -0.04 -0.04 7.19 6.78 1x9qA1 MET 185 H 0.18 0.58 0.24 -0.55 8.47 8.92 1x9qA1 MET 185 HA 0.10 0.31 1.01 -0.75 4.52 5.18 1x9qA1 MET 185 HB2 0.09 -0.01 0.09 -0.04 2.15 2.29 1x9qA1 MET 185 HB3 0.01 0.01 0.03 -0.04 2.03 2.03 1x9qA1 MET 185 HG2 -0.16 0.06 -0.15 -0.04 2.63 2.34 1x9qA1 MET 185 HG3 0.06 -0.02 -0.15 -0.04 2.56 2.41 1x9qA1 MET 185 HE3 0.18 0.03 -0.21 -0.04 2.10 2.06 1x9qA1 ASN 186 H -0.03 0.62 0.40 -0.55 8.53 8.98 1x9qA1 ASN 186 HA 0.05 0.24 1.10 -0.75 4.76 5.40 1x9qA1 ASN 186 HB2 0.17 -0.08 -0.10 -0.04 2.88 2.83 1x9qA1 ASN 186 HB3 0.21 0.07 0.04 -0.04 2.79 3.06 1x9qA1 ASN 186 HD21 0.16 -0.02 -0.31 -0.04 7.03 6.82 1x9qA1 ASN 186 HD22 0.22 0.03 -0.29 -0.04 7.74 7.65 1x9qA1 TRP 187 H 0.09 0.51 0.34 -0.55 7.97 8.36 1x9qA1 TRP 187 HA 0.09 0.34 0.88 -0.75 4.62 5.18 1x9qA1 TRP 187 HB2 -0.01 -0.09 0.07 -0.04 3.23 3.16 1x9qA1 TRP 187 HB3 0.11 0.05 -0.06 -0.04 3.23 3.29 1x9qA1 TRP 187 HD1 0.04 -0.03 -0.28 -0.04 7.22 6.91 1x9qA1 TRP 187 HE1 0.04 0.01 -0.52 -0.04 10.20 9.69 1x9qA1 TRP 187 HE3 0.15 0.07 -0.36 -0.04 7.59 7.41 1x9qA1 TRP 187 HZ2 -0.02 0.08 -0.44 -0.04 7.44 7.02 1x9qA1 TRP 187 HZ3 0.06 0.03 -0.29 -0.04 7.13 6.89 1x9qA1 TRP 187 HH2 0.01 0.09 -0.30 -0.04 7.19 6.94 1x9qA1 VAL 188 H 0.30 0.76 0.30 -0.55 8.24 9.05 1x9qA1 VAL 188 HA 0.14 0.11 0.93 -0.75 4.13 4.55 1x9qA1 VAL 188 HB 0.35 0.00 -0.17 -0.04 2.12 2.26 1x9qA1 VAL 188 HG13 0.25 0.03 -0.17 -0.04 0.97 1.04 1x9qA1 VAL 188 HG23 0.09 -0.01 -0.31 -0.04 0.95 0.68 1x9qA1 ARG 189 H -0.05 0.74 0.33 -0.55 8.46 8.92 1x9qA1 ARG 189 HA -0.24 0.34 1.19 -0.75 4.34 4.88 1x9qA1 ARG 189 HB2 -0.80 0.03 -0.08 -0.04 1.90 1.01 1x9qA1 ARG 189 HB3 -1.09 -0.09 -0.18 -0.04 1.80 0.40 1x9qA1 ARG 189 HG2 -0.17 0.04 -0.01 -0.04 1.67 1.49 1x9qA1 ARG 189 HG3 -0.20 0.02 -0.27 -0.04 1.67 1.18 1x9qA1 ARG 189 HD2 -0.24 0.14 -0.20 -0.04 3.22 2.88 1x9qA1 ARG 189 HD3 -0.23 -0.08 -0.16 -0.04 3.22 2.71 1x9qA1 GLN 190 H -0.18 0.46 0.31 -0.55 8.47 8.51 1x9qA1 GLN 190 HA -0.11 0.45 0.96 -0.75 4.36 4.91 1x9qA1 GLN 190 HB2 0.06 -0.01 -0.21 -0.04 2.15 1.95 1x9qA1 GLN 190 HB3 0.05 -0.08 0.06 -0.04 2.02 2.01 1x9qA1 GLN 190 HG2 0.01 -0.06 -0.37 -0.04 2.40 1.94 1x9qA1 GLN 190 HG3 -0.08 0.03 -0.25 -0.04 2.39 2.05 1x9qA1 GLN 190 HE21 0.03 0.01 -0.13 -0.04 6.97 6.84 1x9qA1 GLN 190 HE22 0.02 0.01 -0.15 -0.04 7.69 7.52 1x9qA1 SER 191 H -0.04 0.57 0.22 -0.55 8.46 8.66 1x9qA1 SER 191 HA 0.00 0.17 0.76 -0.75 4.49 4.67 1x9qA1 SER 191 HB2 0.01 0.00 0.15 -0.04 3.95 4.07 1x9qA1 SER 191 HB3 -0.01 0.00 -0.06 -0.04 3.93 3.81 1x9qA1 PRO 192 HA 0.04 0.12 0.52 -0.51 4.44 4.62 1x9qA1 PRO 192 HB2 0.03 0.02 0.08 -0.04 2.28 2.36 1x9qA1 PRO 192 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1x9qA1 PRO 192 HG2 0.03 0.05 0.08 -0.04 2.03 2.14 1x9qA1 PRO 192 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 1x9qA1 PRO 192 HD2 0.02 0.11 0.22 -0.04 3.68 3.99 1x9qA1 PRO 192 HD3 0.02 0.17 0.17 -0.04 3.65 3.97 1x9qA1 GLU 193 H 0.02 0.09 -0.17 -0.55 8.60 8.00 1x9qA1 GLU 193 HA 0.03 0.10 0.27 -0.75 4.29 3.93 1x9qA1 GLU 193 HB2 0.02 0.02 0.04 -0.04 2.09 2.12 1x9qA1 GLU 193 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 1x9qA1 GLU 193 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 1x9qA1 GLU 193 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.31 1x9qA1 LYS 194 H 0.02 0.01 -0.21 -0.55 8.42 7.68 1x9qA1 LYS 194 HA 0.03 0.23 0.99 -0.75 4.32 4.83 1x9qA1 LYS 194 HB2 0.00 0.02 -0.03 -0.04 1.87 1.82 1x9qA1 LYS 194 HB3 0.02 0.01 0.00 -0.04 1.79 1.79 1x9qA1 LYS 194 HG2 0.02 -0.13 -0.33 -0.04 1.46 0.98 1x9qA1 LYS 194 HG3 0.01 0.03 -0.07 -0.04 1.46 1.40 1x9qA1 LYS 194 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1x9qA1 LYS 194 HD3 0.03 0.09 0.00 -0.04 1.68 1.76 1x9qA1 LYS 194 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 1x9qA1 LYS 194 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1x9qA1 GLY 195 H 0.02 0.38 -0.00 -0.55 8.43 8.28 1x9qA1 GLY 195 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 1x9qA1 GLY 195 HA3 0.04 0.12 0.60 -0.51 4.01 4.26 1x9qA1 LEU 196 H -0.26 0.16 0.15 -0.55 8.37 7.87 1x9qA1 LEU 196 HA -0.37 0.25 0.76 -0.75 4.35 4.23 1x9qA1 LEU 196 HB2 -1.13 0.02 0.08 -0.04 1.64 0.57 1x9qA1 LEU 196 HB3 -1.90 -0.05 -0.13 -0.04 1.64 -0.48 1x9qA1 LEU 196 HG -0.88 -0.03 -0.10 -0.04 1.64 0.58 1x9qA1 LEU 196 HD13 -1.56 -0.00 -0.15 -0.04 0.93 -0.82 1x9qA1 LEU 196 HD23 -0.54 0.02 -0.19 -0.04 0.89 0.14 1x9qA1 GLU 197 H -0.16 0.66 0.30 -0.55 8.60 8.86 1x9qA1 GLU 197 HA 0.21 0.15 0.93 -0.75 4.29 4.82 1x9qA1 GLU 197 HB2 -0.02 0.00 0.02 -0.04 2.09 2.05 1x9qA1 GLU 197 HB3 0.08 0.00 -0.12 -0.04 1.99 1.91 1x9qA1 GLU 197 HG2 0.08 0.05 -0.09 -0.04 2.34 2.33 1x9qA1 GLU 197 HG3 0.00 0.10 -0.52 -0.04 2.34 1.88 1x9qA1 TRP 198 H 0.60 0.23 0.12 -0.55 7.97 8.38 1x9qA1 TRP 198 HA 0.23 0.05 0.71 -0.75 4.62 4.85 1x9qA1 TRP 198 HB2 0.37 -0.03 -0.01 -0.04 3.23 3.52 1x9qA1 TRP 198 HB3 0.22 0.29 0.15 -0.04 3.23 3.86 1x9qA1 TRP 198 HD1 0.09 0.01 -0.09 -0.04 7.22 7.19 1x9qA1 TRP 198 HE1 -0.55 0.04 -0.22 -0.04 10.20 9.42 1x9qA1 TRP 198 HE3 0.08 0.10 -0.15 -0.04 7.59 7.58 1x9qA1 TRP 198 HZ2 -0.30 0.02 -0.30 -0.04 7.44 6.82 1x9qA1 TRP 198 HZ3 0.03 0.05 -0.38 -0.04 7.13 6.79 1x9qA1 TRP 198 HH2 -0.04 -0.02 -0.52 -0.04 7.19 6.57 1x9qA1 VAL 199 H -0.51 0.57 0.42 -0.55 8.24 8.17 1x9qA1 VAL 199 HA -0.41 0.16 1.12 -0.75 4.13 4.24 1x9qA1 VAL 199 HB -0.09 0.00 0.04 -0.04 2.12 2.03 1x9qA1 VAL 199 HG13 -0.03 0.01 -0.28 -0.04 0.97 0.63 1x9qA1 VAL 199 HG23 0.16 -0.01 -0.21 -0.04 0.95 0.84 1x9qA1 ALA 200 H -0.92 0.36 0.37 -0.55 8.40 7.66 1x9qA1 ALA 200 HA -0.77 0.27 0.79 -0.75 4.34 3.88 1x9qA1 ALA 200 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.29 1x9qA1 GLN 201 H -0.25 0.61 0.41 -0.55 8.47 8.69 1x9qA1 GLN 201 HA 0.06 0.31 1.01 -0.75 4.36 4.99 1x9qA1 GLN 201 HB2 0.33 -0.03 -0.20 -0.04 2.15 2.21 1x9qA1 GLN 201 HB3 0.18 -0.08 0.04 -0.04 2.02 2.11 1x9qA1 GLN 201 HG2 -0.20 0.00 -0.32 -0.04 2.40 1.84 1x9qA1 GLN 201 HG3 -0.08 0.08 -0.14 -0.04 2.39 2.21 1x9qA1 GLN 201 HE21 -1.51 0.00 -0.15 -0.04 6.97 5.26 1x9qA1 GLN 201 HE22 -1.18 0.03 -0.18 -0.04 7.69 6.32 1x9qA1 PHE 202 H 0.14 0.73 0.27 -0.55 8.34 8.92 1x9qA1 PHE 202 HA -0.07 0.22 0.88 -0.75 4.62 4.89 1x9qA1 PHE 202 HB2 0.04 -0.07 -0.18 -0.04 3.15 2.90 1x9qA1 PHE 202 HB3 0.07 -0.07 0.10 -0.04 3.06 3.12 1x9qA1 PHE 202 HD2 0.10 0.16 -0.37 -0.04 7.28 7.12 1x9qA1 PHE 202 HE2 0.07 -0.02 0.05 -0.04 7.38 7.44 1x9qA1 PHE 202 HZ -0.06 -0.04 0.05 -0.04 7.32 7.23 1x9qA1 ARG 203 H -0.19 0.78 0.09 -0.55 8.46 8.58 1x9qA1 ARG 203 HA -0.38 -0.01 0.49 -0.75 4.34 3.69 1x9qA1 ARG 203 HB2 -0.28 -0.00 0.06 -0.04 1.90 1.63 1x9qA1 ARG 203 HB3 -0.65 -0.13 0.14 -0.04 1.80 1.12 1x9qA1 ARG 203 HG2 -1.91 -0.07 -0.06 -0.04 1.67 -0.41 1x9qA1 ARG 203 HG3 -0.56 0.16 -0.05 -0.04 1.67 1.17 1x9qA1 ARG 203 HD2 -0.38 0.06 -0.02 -0.04 3.22 2.84 1x9qA1 ARG 203 HD3 -1.36 -0.05 0.00 -0.04 3.22 1.78 1x9qA1 ASN 204 H 0.22 0.05 0.08 -0.55 8.53 8.33 1x9qA1 ASN 204 HA 0.24 0.22 0.74 -0.75 4.76 5.20 1x9qA1 ASN 204 HB2 0.13 -0.00 0.22 -0.04 2.88 3.19 1x9qA1 ASN 204 HB3 0.25 0.33 0.01 -0.04 2.79 3.34 1x9qA1 ASN 204 HD21 0.29 -0.06 -0.05 -0.04 7.03 7.16 1x9qA1 ASN 204 HD22 0.18 0.47 0.16 -0.04 7.74 8.50 1x9qA1 LYS 205 H -0.18 0.22 0.18 -0.55 8.42 8.09 1x9qA1 LYS 205 HA -1.04 0.05 0.29 -0.75 4.32 2.86 1x9qA1 LYS 205 HB2 -0.27 -0.01 0.16 -0.04 1.87 1.72 1x9qA1 LYS 205 HB3 -0.13 0.06 0.14 -0.04 1.79 1.83 1x9qA1 LYS 205 HG2 -0.11 0.01 -0.12 -0.04 1.46 1.20 1x9qA1 LYS 205 HG3 -0.18 0.00 0.03 -0.04 1.46 1.28 1x9qA1 LYS 205 HD2 0.08 -0.02 0.02 -0.04 1.69 1.74 1x9qA1 LYS 205 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1x9qA1 LYS 205 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1x9qA1 LYS 205 HE3 0.07 0.00 -0.00 -0.04 2.99 3.02 1x9qA1 PRO 206 HA -0.11 0.09 0.48 -0.51 4.44 4.39 1x9qA1 PRO 206 HB2 -0.02 0.03 -0.05 -0.04 2.28 2.19 1x9qA1 PRO 206 HB3 -0.08 0.04 0.10 -0.04 2.02 2.03 1x9qA1 PRO 206 HG2 0.12 0.09 0.06 -0.04 2.03 2.25 1x9qA1 PRO 206 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1x9qA1 PRO 206 HD2 0.08 0.05 -0.06 -0.04 3.68 3.71 1x9qA1 PRO 206 HD3 -0.04 0.08 0.18 -0.04 3.65 3.83 1x9qA1 TYR 207 H 0.13 0.25 -0.57 -0.55 8.29 7.55 1x9qA1 TYR 207 HA 0.04 0.21 0.79 -0.75 4.56 4.86 1x9qA1 TYR 207 HB2 0.10 -0.09 0.06 -0.04 3.06 3.10 1x9qA1 TYR 207 HB3 -0.06 0.00 0.17 -0.04 2.98 3.05 1x9qA1 TYR 207 HD2 0.28 -0.01 -0.05 -0.04 7.15 7.33 1x9qA1 TYR 207 HE2 0.11 -0.00 -0.04 -0.04 6.85 6.88 1x9qA1 ASN 208 H -0.07 0.47 -0.38 -0.55 8.53 7.99 1x9qA1 ASN 208 HA -0.04 0.07 0.28 -0.75 4.76 4.32 1x9qA1 ASN 208 HB2 0.01 0.11 -0.21 -0.04 2.88 2.76 1x9qA1 ASN 208 HB3 0.01 -0.02 0.15 -0.04 2.79 2.89 1x9qA1 ASN 208 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 1x9qA1 ASN 208 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1x9qA1 TYR 209 H -0.11 0.42 -0.44 -0.55 8.29 7.61 1x9qA1 TYR 209 HA 0.14 0.20 -0.06 -0.75 4.56 4.09 1x9qA1 TYR 209 HB2 0.08 0.09 -0.29 -0.04 3.06 2.90 1x9qA1 TYR 209 HB3 0.26 -0.02 0.16 -0.04 2.98 3.35 1x9qA1 TYR 209 HD2 0.24 0.21 -0.07 -0.04 7.15 7.49 1x9qA1 TYR 209 HE2 0.11 -0.01 0.01 -0.04 6.85 6.92 1x9qA1 GLU 210 H -0.08 0.24 -0.37 -0.55 8.60 7.85 1x9qA1 GLU 210 HA -0.26 0.09 0.46 -0.75 4.29 3.82 1x9qA1 GLU 210 HB2 -0.12 -0.04 0.06 -0.04 2.09 1.96 1x9qA1 GLU 210 HB3 -0.39 0.02 -0.02 -0.04 1.99 1.56 1x9qA1 GLU 210 HG2 -0.11 -0.02 0.03 -0.04 2.34 2.19 1x9qA1 GLU 210 HG3 -0.05 0.08 -0.02 -0.04 2.34 2.31 1x9qA1 THR 211 H -0.48 0.16 0.27 -0.55 8.28 7.67 1x9qA1 THR 211 HA -0.46 0.31 1.16 -0.75 4.39 4.65 1x9qA1 THR 211 HB -0.47 -0.00 0.14 -0.04 4.32 3.95 1x9qA1 THR 211 HG23 -0.86 0.04 0.04 -0.04 1.22 0.40 1x9qA1 TYR 212 H -0.26 0.53 0.39 -0.55 8.29 8.39 1x9qA1 TYR 212 HA -0.03 0.16 0.80 -0.75 4.56 4.73 1x9qA1 TYR 212 HB2 0.05 -0.06 -0.02 -0.04 3.06 2.99 1x9qA1 TYR 212 HB3 0.18 0.01 -0.01 -0.04 2.98 3.12 1x9qA1 TYR 212 HD2 -0.13 -0.01 -0.15 -0.04 7.15 6.82 1x9qA1 TYR 212 HE2 -0.16 -0.01 -0.09 -0.04 6.85 6.55 1x9qA1 TYR 213 H 0.34 0.25 0.18 -0.55 8.29 8.51 1x9qA1 TYR 213 HA -0.23 0.25 0.99 -0.75 4.56 4.82 1x9qA1 TYR 213 HB2 0.01 -0.05 0.01 -0.04 3.06 2.99 1x9qA1 TYR 213 HB3 -0.07 0.08 0.04 -0.04 2.98 2.98 1x9qA1 TYR 213 HD2 -0.03 0.02 -0.06 -0.04 7.15 7.04 1x9qA1 TYR 213 HE2 -0.01 -0.06 -0.12 -0.04 6.85 6.62 1x9qA1 SER 214 H -0.19 0.57 0.24 -0.55 8.46 8.54 1x9qA1 SER 214 HA 0.35 0.11 0.64 -0.75 4.49 4.84 1x9qA1 SER 214 HB2 0.15 -0.05 0.19 -0.04 3.95 4.19 1x9qA1 SER 214 HB3 0.09 0.25 0.20 -0.04 3.93 4.43 1x9qA1 ASP 215 H 0.13 0.20 0.20 -0.55 8.40 8.39 1x9qA1 ASP 215 HA 0.04 0.09 0.41 -0.75 4.63 4.42 1x9qA1 ASP 215 HB2 0.05 -0.00 0.14 -0.04 2.71 2.86 1x9qA1 ASP 215 HB3 0.03 0.05 0.05 -0.04 2.70 2.78 1x9qA1 SER 216 H 0.01 0.04 -0.28 -0.55 8.46 7.68 1x9qA1 SER 216 HA -0.05 0.11 0.38 -0.75 4.49 4.17 1x9qA1 SER 216 HB2 -0.06 0.05 0.02 -0.04 3.95 3.91 1x9qA1 SER 216 HB3 -0.01 -0.00 0.05 -0.04 3.93 3.93 1x9qA1 VAL 217 H -0.13 0.31 -0.38 -0.55 8.24 7.49 1x9qA1 VAL 217 HA -0.46 0.28 0.93 -0.75 4.13 4.12 1x9qA1 VAL 217 HB -1.41 -0.07 0.10 -0.04 2.12 0.69 1x9qA1 VAL 217 HG13 -0.58 -0.01 -0.22 -0.04 0.97 0.12 1x9qA1 VAL 217 HG23 -0.10 -0.01 -0.03 -0.04 0.95 0.76 1x9qA1 LYS 218 H -0.10 0.22 -0.08 -0.55 8.42 7.91 1x9qA1 LYS 218 HA -0.22 -0.02 0.38 -0.75 4.32 3.71 1x9qA1 LYS 218 HB2 -0.01 0.05 0.07 -0.04 1.87 1.95 1x9qA1 LYS 218 HB3 -0.05 0.07 0.11 -0.04 1.79 1.88 1x9qA1 LYS 218 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.40 1x9qA1 LYS 218 HG3 -0.07 0.01 -0.12 -0.04 1.46 1.25 1x9qA1 LYS 218 HD2 -0.21 -0.09 0.10 -0.04 1.69 1.45 1x9qA1 LYS 218 HD3 -0.06 -0.00 0.03 -0.04 1.68 1.61 1x9qA1 LYS 218 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1x9qA1 LYS 218 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1x9qA1 GLY 219 H -0.25 0.14 0.20 -0.55 8.43 7.98 1x9qA1 GLY 219 HA2 -0.11 -0.02 0.35 -0.51 4.01 3.71 1x9qA1 GLY 219 HA3 -0.08 0.11 0.47 -0.51 4.01 4.00 1x9qA1 ARG 220 H -0.13 0.39 -0.31 -0.55 8.46 7.86 1x9qA1 ARG 220 HA 0.01 0.13 0.92 -0.75 4.34 4.64 1x9qA1 ARG 220 HB2 -0.12 0.04 0.02 -0.04 1.90 1.81 1x9qA1 ARG 220 HB3 0.13 0.16 -0.01 -0.04 1.80 2.05 1x9qA1 ARG 220 HG2 -0.02 -0.03 -0.18 -0.04 1.67 1.39 1x9qA1 ARG 220 HG3 -0.07 0.07 -0.28 -0.04 1.67 1.34 1x9qA1 ARG 220 HD2 0.01 0.20 -0.00 -0.04 3.22 3.38 1x9qA1 ARG 220 HD3 -0.04 -0.09 -0.05 -0.04 3.22 3.01 1x9qA1 PHE 221 H 0.00 0.40 0.24 -0.55 8.34 8.43 1x9qA1 PHE 221 HA -0.09 0.36 1.06 -0.75 4.62 5.20 1x9qA1 PHE 221 HB2 -0.04 -0.02 0.06 -0.04 3.15 3.11 1x9qA1 PHE 221 HB3 -0.01 -0.04 -0.10 -0.04 3.06 2.86 1x9qA1 PHE 221 HD2 -0.04 -0.07 -0.37 -0.04 7.28 6.76 1x9qA1 PHE 221 HE2 0.06 0.05 -0.14 -0.04 7.38 7.31 1x9qA1 PHE 221 HZ 0.02 0.00 -0.10 -0.04 7.32 7.20 1x9qA1 THR 222 H 0.02 0.58 0.29 -0.55 8.28 8.61 1x9qA1 THR 222 HA 0.15 0.14 0.90 -0.75 4.39 4.83 1x9qA1 THR 222 HB 0.03 -0.08 0.09 -0.04 4.32 4.32 1x9qA1 THR 222 HG23 0.11 0.01 -0.13 -0.04 1.22 1.17 1x9qA1 ILE 223 H 0.49 0.18 0.12 -0.55 8.25 8.48 1x9qA1 ILE 223 HA 0.24 0.33 1.02 -0.75 4.18 5.01 1x9qA1 ILE 223 HB 0.23 -0.06 -0.02 -0.04 1.89 1.99 1x9qA1 ILE 223 HG12 0.42 0.01 -0.20 -0.04 1.49 1.68 1x9qA1 ILE 223 HG13 0.48 0.17 0.03 -0.04 1.21 1.85 1x9qA1 ILE 223 HG23 0.05 -0.00 -0.04 -0.04 0.93 0.90 1x9qA1 ILE 223 HD13 0.29 -0.05 -0.38 -0.04 0.88 0.70 1x9qA1 SER 224 H 0.29 0.50 0.32 -0.55 8.46 9.02 1x9qA1 SER 224 HA 0.29 0.21 0.84 -0.75 4.49 5.07 1x9qA1 SER 224 HB2 0.09 -0.00 0.04 -0.04 3.95 4.03 1x9qA1 SER 224 HB3 0.14 0.05 -0.12 -0.04 3.93 3.96 1x9qA1 ARG 225 H -0.30 0.28 0.19 -0.55 8.46 8.07 1x9qA1 ARG 225 HA -0.09 0.25 1.02 -0.75 4.34 4.77 1x9qA1 ARG 225 HB2 -1.07 0.05 -0.18 -0.04 1.90 0.66 1x9qA1 ARG 225 HB3 -1.62 0.00 0.05 -0.04 1.80 0.19 1x9qA1 ARG 225 HG2 -0.08 -0.17 -0.25 -0.04 1.67 1.13 1x9qA1 ARG 225 HG3 0.11 0.07 -0.02 -0.04 1.67 1.78 1x9qA1 ARG 225 HD2 -0.01 0.11 -0.11 -0.04 3.22 3.18 1x9qA1 ARG 225 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 1x9qA1 ASP 226 H 0.01 0.73 0.20 -0.55 8.40 8.79 1x9qA1 ASP 226 HA -0.04 0.13 0.82 -0.75 4.63 4.79 1x9qA1 ASP 226 HB2 0.11 0.09 -0.14 -0.04 2.71 2.73 1x9qA1 ASP 226 HB3 0.07 -0.00 0.12 -0.04 2.70 2.85 1x9qA1 ASP 227 H 0.02 0.24 0.08 -0.55 8.40 8.20 1x9qA1 ASP 227 HA 0.12 0.10 0.37 -0.75 4.63 4.46 1x9qA1 ASP 227 HB2 0.11 -0.01 0.14 -0.04 2.71 2.91 1x9qA1 ASP 227 HB3 0.15 0.03 -0.00 -0.04 2.70 2.83 1x9qA1 SER 228 H -0.02 0.09 -0.09 -0.55 8.46 7.89 1x9qA1 SER 228 HA -0.04 0.09 0.37 -0.75 4.49 4.15 1x9qA1 SER 228 HB2 -0.03 0.05 0.09 -0.04 3.95 4.02 1x9qA1 SER 228 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.95 1x9qA1 LYS 229 H -0.14 0.14 -0.49 -0.55 8.42 7.38 1x9qA1 LYS 229 HA -0.13 0.23 0.88 -0.75 4.32 4.54 1x9qA1 LYS 229 HB2 -0.07 -0.02 0.03 -0.04 1.87 1.78 1x9qA1 LYS 229 HB3 -0.08 0.02 0.10 -0.04 1.79 1.80 1x9qA1 LYS 229 HG2 -0.05 0.07 -0.07 -0.04 1.46 1.38 1x9qA1 LYS 229 HG3 -0.04 -0.10 -0.17 -0.04 1.46 1.11 1x9qA1 LYS 229 HD2 0.02 0.02 -0.03 -0.04 1.69 1.67 1x9qA1 LYS 229 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.59 1x9qA1 LYS 229 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 1x9qA1 LYS 229 HE3 0.08 -0.01 -0.04 -0.04 2.99 2.97 1x9qA1 SER 230 H -0.47 0.32 -0.13 -0.55 8.46 7.63 1x9qA1 SER 230 HA -2.19 -0.06 0.35 -0.75 4.49 1.84 1x9qA1 SER 230 HB2 -0.41 0.00 0.13 -0.04 3.95 3.63 1x9qA1 SER 230 HB3 -0.62 0.00 0.18 -0.04 3.93 3.44 1x9qA1 SER 231 H -0.51 0.29 -0.04 -0.55 8.46 7.65 1x9qA1 SER 231 HA -0.24 0.34 1.18 -0.75 4.49 5.01 1x9qA1 SER 231 HB2 -0.16 -0.14 -0.04 -0.04 3.95 3.57 1x9qA1 SER 231 HB3 -0.55 0.02 0.00 -0.04 3.93 3.36 1x9qA1 VAL 232 H -0.26 0.65 0.41 -0.55 8.24 8.49 1x9qA1 VAL 232 HA -0.06 0.22 0.91 -0.75 4.13 4.45 1x9qA1 VAL 232 HB 0.12 -0.02 -0.06 -0.04 2.12 2.11 1x9qA1 VAL 232 HG13 -0.12 -0.00 -0.09 -0.04 0.97 0.72 1x9qA1 VAL 232 HG23 0.23 0.03 -0.02 -0.04 0.95 1.16 1x9qA1 TYR 233 H 0.30 0.59 0.36 -0.55 8.29 8.99 1x9qA1 TYR 233 HA 0.29 0.25 1.01 -0.75 4.56 5.36 1x9qA1 TYR 233 HB2 0.05 -0.09 -0.04 -0.04 3.06 2.95 1x9qA1 TYR 233 HB3 0.01 0.10 0.05 -0.04 2.98 3.10 1x9qA1 TYR 233 HD2 0.03 0.03 -0.21 -0.04 7.15 6.96 1x9qA1 TYR 233 HE2 -0.01 -0.02 -0.21 -0.04 6.85 6.57 1x9qA1 LEU 234 H -0.14 0.65 0.25 -0.55 8.37 8.58 1x9qA1 LEU 234 HA -0.15 0.26 0.90 -0.75 4.35 4.60 1x9qA1 LEU 234 HB2 -1.81 -0.01 -0.20 -0.04 1.64 -0.43 1x9qA1 LEU 234 HB3 -1.19 -0.06 0.08 -0.04 1.64 0.42 1x9qA1 LEU 234 HG -0.59 0.05 -0.35 -0.04 1.64 0.71 1x9qA1 LEU 234 HD13 -0.02 0.01 -0.22 -0.04 0.93 0.66 1x9qA1 LEU 234 HD23 -0.50 -0.01 -0.16 -0.04 0.89 0.17 1x9qA1 GLN 235 H -0.09 0.70 0.27 -0.55 8.47 8.80 1x9qA1 GLN 235 HA -0.20 0.10 0.89 -0.75 4.36 4.40 1x9qA1 GLN 235 HB2 -0.07 -0.03 0.07 -0.04 2.15 2.07 1x9qA1 GLN 235 HB3 -0.06 -0.02 0.23 -0.04 2.02 2.13 1x9qA1 GLN 235 HG2 -0.07 -0.02 -0.07 -0.04 2.40 2.21 1x9qA1 GLN 235 HG3 -0.10 0.04 -0.29 -0.04 2.39 2.01 1x9qA1 GLN 235 HE21 -0.11 -0.07 -0.20 -0.04 6.97 6.55 1x9qA1 GLN 235 HE22 -0.11 0.04 -0.29 -0.04 7.69 7.29 1x9qA1 MET 236 H -0.34 0.80 0.37 -0.55 8.47 8.75 1x9qA1 MET 236 HA -0.62 0.14 0.93 -0.75 4.52 4.21 1x9qA1 MET 236 HB2 -0.50 -0.02 0.16 -0.04 2.15 1.75 1x9qA1 MET 236 HB3 -0.80 0.03 -0.07 -0.04 2.03 1.15 1x9qA1 MET 236 HG2 -2.30 0.00 -0.18 -0.04 2.63 0.11 1x9qA1 MET 236 HG3 -0.88 0.00 -0.41 -0.04 2.56 1.23 1x9qA1 MET 236 HE3 -0.56 0.00 -0.14 -0.04 2.10 1.36 1x9qA1 ASN 237 H 0.06 0.58 0.15 -0.55 8.53 8.77 1x9qA1 ASN 237 HA -0.04 0.08 0.94 -0.75 4.76 4.99 1x9qA1 ASN 237 HB2 0.01 0.19 0.14 -0.04 2.88 3.18 1x9qA1 ASN 237 HB3 -0.01 -0.06 0.09 -0.04 2.79 2.77 1x9qA1 ASN 237 HD21 -0.04 -0.08 -0.08 -0.04 7.03 6.79 1x9qA1 ASN 237 HD22 -0.02 0.07 -0.03 -0.04 7.74 7.71 1x9qA1 ASN 238 H -0.01 0.16 0.06 -0.55 8.53 8.19 1x9qA1 ASN 238 HA 0.00 0.08 0.31 -0.75 4.76 4.40 1x9qA1 ASN 238 HB2 -0.00 -0.03 -0.01 -0.04 2.88 2.80 1x9qA1 ASN 238 HB3 0.01 0.09 -0.01 -0.04 2.79 2.85 1x9qA1 ASN 238 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.94 1x9qA1 ASN 238 HD22 -0.01 0.03 0.00 -0.04 7.74 7.72 1x9qA1 LEU 239 H 0.01 0.63 -0.23 -0.55 8.37 8.22 1x9qA1 LEU 239 HA 0.10 0.10 0.26 -0.75 4.35 4.05 1x9qA1 LEU 239 HB2 -0.01 -0.01 -0.15 -0.04 1.64 1.42 1x9qA1 LEU 239 HB3 0.02 -0.03 -0.23 -0.04 1.64 1.36 1x9qA1 LEU 239 HG -0.02 0.09 -0.38 -0.04 1.64 1.29 1x9qA1 LEU 239 HD13 -0.12 -0.02 -0.36 -0.04 0.93 0.38 1x9qA1 LEU 239 HD23 0.06 -0.00 -0.17 -0.04 0.89 0.73 1x9qA1 ARG 240 H 0.06 0.20 0.14 -0.55 8.46 8.31 1x9qA1 ARG 240 HA 0.01 0.16 0.89 -0.75 4.34 4.65 1x9qA1 ARG 240 HB2 0.02 -0.05 -0.01 -0.04 1.90 1.81 1x9qA1 ARG 240 HB3 0.01 -0.06 0.12 -0.04 1.80 1.83 1x9qA1 ARG 240 HG2 0.01 0.09 -0.20 -0.04 1.67 1.53 1x9qA1 ARG 240 HG3 0.01 0.12 -0.01 -0.04 1.67 1.75 1x9qA1 ARG 240 HD2 -0.00 -0.08 0.01 -0.04 3.22 3.10 1x9qA1 ARG 240 HD3 -0.01 0.05 -0.02 -0.04 3.22 3.20 1x9qA1 VAL 241 H 0.01 0.18 0.13 -0.55 8.24 8.01 1x9qA1 VAL 241 HA 0.02 0.27 0.38 -0.75 4.13 4.05 1x9qA1 VAL 241 HB 0.01 -0.04 0.16 -0.04 2.12 2.20 1x9qA1 VAL 241 HG13 0.02 0.04 -0.01 -0.04 0.97 0.97 1x9qA1 VAL 241 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 1x9qA1 GLU 242 H 0.02 0.05 -0.24 -0.55 8.60 7.88 1x9qA1 GLU 242 HA 0.03 0.09 0.32 -0.75 4.29 3.97 1x9qA1 GLU 242 HB2 0.01 0.05 -0.07 -0.04 2.09 2.03 1x9qA1 GLU 242 HB3 0.01 0.05 0.09 -0.04 1.99 2.10 1x9qA1 GLU 242 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1x9qA1 GLU 242 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1x9qA1 ASP 243 H 0.06 0.47 -0.55 -0.55 8.40 7.83 1x9qA1 ASP 243 HA 0.13 0.13 0.61 -0.75 4.63 4.75 1x9qA1 ASP 243 HB2 0.12 0.10 0.00 -0.04 2.71 2.89 1x9qA1 ASP 243 HB3 0.28 -0.02 -0.01 -0.04 2.70 2.91 1x9qA1 THR 244 H 0.07 0.42 -0.15 -0.55 8.28 8.07 1x9qA1 THR 244 HA 0.09 0.05 0.40 -0.75 4.39 4.18 1x9qA1 THR 244 HB 0.04 0.02 0.21 -0.04 4.32 4.54 1x9qA1 THR 244 HG23 0.04 -0.01 0.03 -0.04 1.22 1.24 1x9qA1 GLY 245 H 0.14 0.60 0.45 -0.55 8.43 9.08 1x9qA1 GLY 245 HA2 0.03 -0.01 0.39 -0.51 4.01 3.91 1x9qA1 GLY 245 HA3 -0.00 0.12 0.51 -0.51 4.01 4.13 1x9qA1 ILE 246 H -0.06 0.56 0.35 -0.55 8.25 8.56 1x9qA1 ILE 246 HA -0.02 0.10 0.81 -0.75 4.18 4.31 1x9qA1 ILE 246 HB -0.19 -0.01 0.10 -0.04 1.89 1.75 1x9qA1 ILE 246 HG12 -0.01 0.00 0.03 -0.04 1.49 1.47 1x9qA1 ILE 246 HG13 0.01 0.00 -0.06 -0.04 1.21 1.12 1x9qA1 ILE 246 HG23 -0.42 0.00 -0.22 -0.04 0.93 0.25 1x9qA1 ILE 246 HD13 0.00 -0.01 -0.17 -0.04 0.88 0.66 1x9qA1 TYR 247 H 0.09 0.66 0.31 -0.55 8.29 8.80 1x9qA1 TYR 247 HA -0.02 0.25 0.99 -0.75 4.56 5.03 1x9qA1 TYR 247 HB2 -0.01 0.04 0.14 -0.04 3.06 3.19 1x9qA1 TYR 247 HB3 0.20 -0.04 -0.08 -0.04 2.98 3.03 1x9qA1 TYR 247 HD2 -0.04 0.01 -0.22 -0.04 7.15 6.86 1x9qA1 TYR 247 HE2 0.07 0.07 -0.13 -0.04 6.85 6.81 1x9qA1 TYR 248 H 0.20 0.96 0.38 -0.55 8.29 9.28 1x9qA1 TYR 248 HA 0.14 0.01 0.92 -0.75 4.56 4.87 1x9qA1 TYR 248 HB2 0.05 -0.05 -0.04 -0.04 3.06 2.97 1x9qA1 TYR 248 HB3 0.04 0.05 -0.08 -0.04 2.98 2.95 1x9qA1 TYR 248 HD2 -0.00 0.03 -0.34 -0.04 7.15 6.80 1x9qA1 TYR 248 HE2 -0.05 0.08 -0.22 -0.04 6.85 6.61 1x9qA1 CYS 249 H -0.07 0.04 0.15 -0.55 8.50 8.08 1x9qA1 CYS 249 HA -0.81 0.35 1.01 -0.75 4.58 4.38 1x9qA1 CYS 249 HB2 -1.96 0.00 -0.01 -0.04 2.97 0.96 1x9qA1 CYS 249 HB3 -0.44 0.00 0.08 -0.04 2.97 2.57 1x9qA1 THR 250 H -0.20 0.62 0.33 -0.55 8.28 8.48 1x9qA1 THR 250 HA 0.04 0.32 1.03 -0.75 4.39 5.02 1x9qA1 THR 250 HB 0.15 0.15 -0.02 -0.04 4.32 4.56 1x9qA1 THR 250 HG23 0.16 0.01 -0.41 -0.04 1.22 0.94 1x9qA1 GLY 251 H 0.08 0.60 0.26 -0.55 8.43 8.82 1x9qA1 GLY 251 HA2 0.15 0.25 0.89 -0.51 4.01 4.80 1x9qA1 GLY 251 HA3 0.00 -0.02 0.23 -0.51 4.01 3.72 1x9qA1 ALA 252 H 0.20 0.73 0.27 -0.55 8.40 9.05 1x9qA1 ALA 252 HA -0.05 0.34 1.07 -0.75 4.34 4.95 1x9qA1 ALA 252 HB3 0.20 -0.02 -0.07 -0.04 1.41 1.47 1x9qA1 SER 253 H -0.34 0.67 0.15 -0.55 8.46 8.39 1x9qA1 SER 253 HA -0.62 0.07 0.76 -0.75 4.49 3.94 1x9qA1 SER 253 HB2 -1.97 0.02 -0.35 -0.04 3.95 1.60 1x9qA1 SER 253 HB3 -0.93 -0.04 -0.08 -0.04 3.93 2.84 1x9qA1 TYR 254 H -0.69 0.19 0.13 -0.55 8.29 7.38 1x9qA1 TYR 254 HA -0.15 0.04 0.33 -0.75 4.56 4.02 1x9qA1 TYR 254 HB2 -0.17 0.09 -0.20 -0.04 3.06 2.75 1x9qA1 TYR 254 HB3 -0.09 0.03 0.18 -0.04 2.98 3.06 1x9qA1 TYR 254 HD2 -0.14 -0.00 -0.05 -0.04 7.15 6.91 1x9qA1 TYR 254 HE2 -0.07 0.02 0.02 -0.04 6.85 6.78 1x9qA1 GLY 255 H -0.23 0.05 -0.32 -0.55 8.43 7.38 1x9qA1 GLY 255 HA2 0.03 -0.03 0.20 -0.51 4.01 3.70 1x9qA1 GLY 255 HA3 0.11 0.09 0.34 -0.51 4.01 4.04 1x9qA1 MET 256 H -0.24 0.50 -0.50 -0.55 8.47 7.68 1x9qA1 MET 256 HA -0.58 0.09 0.68 -0.75 4.52 3.96 1x9qA1 MET 256 HB2 -0.95 0.01 0.00 -0.04 2.15 1.17 1x9qA1 MET 256 HB3 -0.39 0.13 0.05 -0.04 2.03 1.79 1x9qA1 MET 256 HG2 -0.52 -0.01 -0.08 -0.04 2.63 1.99 1x9qA1 MET 256 HG3 -0.76 0.02 -0.22 -0.04 2.56 1.55 1x9qA1 MET 256 HE3 -0.45 -0.17 0.12 -0.04 2.10 1.56 1x9qA1 GLU 257 H -0.46 0.26 0.12 -0.55 8.60 7.97 1x9qA1 GLU 257 HA -0.15 0.31 0.83 -0.75 4.29 4.53 1x9qA1 GLU 257 HB2 -0.09 -0.02 -0.34 -0.04 2.09 1.61 1x9qA1 GLU 257 HB3 -0.11 -0.04 -0.13 -0.04 1.99 1.67 1x9qA1 GLU 257 HG2 0.08 0.11 -0.34 -0.04 2.34 2.14 1x9qA1 GLU 257 HG3 0.14 -0.03 -0.28 -0.04 2.34 2.13 1x9qA1 TYR 258 H 0.04 0.62 0.30 -0.55 8.29 8.70 1x9qA1 TYR 258 HA -0.04 0.17 0.87 -0.75 4.56 4.81 1x9qA1 TYR 258 HB2 -0.21 -0.07 0.02 -0.04 3.06 2.76 1x9qA1 TYR 258 HB3 -0.06 0.07 -0.01 -0.04 2.98 2.94 1x9qA1 TYR 258 HD2 -0.14 0.05 -0.05 -0.04 7.15 6.97 1x9qA1 TYR 258 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.73 1x9qA1 LEU 259 H 0.12 0.28 0.18 -0.55 8.37 8.40 1x9qA1 LEU 259 HA 0.08 0.24 1.05 -0.75 4.35 4.97 1x9qA1 LEU 259 HB2 0.03 0.11 0.01 -0.04 1.64 1.75 1x9qA1 LEU 259 HB3 0.01 0.06 -0.01 -0.04 1.64 1.66 1x9qA1 LEU 259 HG 0.12 -0.02 -0.33 -0.04 1.64 1.37 1x9qA1 LEU 259 HD13 0.16 -0.04 -0.32 -0.04 0.93 0.69 1x9qA1 LEU 259 HD23 -0.08 0.02 -0.21 -0.04 0.89 0.58 1x9qA1 GLY 260 H 0.09 0.35 0.23 -0.55 8.43 8.56 1x9qA1 GLY 260 HA2 0.09 0.21 0.71 -0.51 4.01 4.51 1x9qA1 GLY 260 HA3 0.09 -0.12 0.39 -0.51 4.01 3.87 1x9qA1 GLN 261 H 0.11 0.15 0.28 -0.55 8.47 8.46 1x9qA1 GLN 261 HA 0.17 0.16 0.56 -0.75 4.36 4.49 1x9qA1 GLN 261 HB2 0.09 0.01 0.15 -0.04 2.15 2.36 1x9qA1 GLN 261 HB3 0.09 -0.03 0.22 -0.04 2.02 2.26 1x9qA1 GLN 261 HG2 0.07 -0.02 0.05 -0.04 2.40 2.46 1x9qA1 GLN 261 HG3 0.10 0.08 -0.03 -0.04 2.39 2.49 1x9qA1 GLN 261 HE21 0.08 -0.01 0.08 -0.04 6.97 7.08 1x9qA1 GLN 261 HE22 0.10 0.02 0.05 -0.04 7.69 7.81 1x9qA1 GLY 262 H 0.17 -0.14 -0.11 -0.55 8.43 7.80 1x9qA1 GLY 262 HA2 0.00 0.17 0.36 -0.51 4.01 4.04 1x9qA1 GLY 262 HA3 -0.17 0.15 0.47 -0.51 4.01 3.95 1x9qA1 THR 263 H 0.02 0.56 0.30 -0.55 8.28 8.61 1x9qA1 THR 263 HA 0.02 0.15 0.74 -0.75 4.39 4.55 1x9qA1 THR 263 HB 0.08 0.10 -0.22 -0.04 4.32 4.25 1x9qA1 THR 263 HG23 0.09 0.04 -0.11 -0.04 1.22 1.20 1x9qA1 SER 264 H 0.00 0.16 0.12 -0.55 8.46 8.20 1x9qA1 SER 264 HA 0.03 0.17 0.76 -0.75 4.49 4.69 1x9qA1 SER 264 HB2 0.01 0.00 0.02 -0.04 3.95 3.93 1x9qA1 SER 264 HB3 0.00 0.00 0.08 -0.04 3.93 3.97 1x9qA1 VAL 265 H 0.07 0.75 0.42 -0.55 8.24 8.93 1x9qA1 VAL 265 HA -0.08 0.08 0.99 -0.75 4.13 4.38 1x9qA1 VAL 265 HB 0.01 0.12 0.19 -0.04 2.12 2.40 1x9qA1 VAL 265 HG13 -0.18 -0.02 -0.25 -0.04 0.97 0.48 1x9qA1 VAL 265 HG23 -0.48 -0.00 -0.17 -0.04 0.95 0.25 1x9qA1 THR 266 H -0.03 0.77 0.33 -0.55 8.28 8.80 1x9qA1 THR 266 HA 0.02 0.12 0.98 -0.75 4.39 4.75 1x9qA1 THR 266 HB -0.01 -0.04 0.07 -0.04 4.32 4.30 1x9qA1 THR 266 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.03 1x9qA1 VAL 267 H 0.02 0.25 0.08 -0.55 8.24 8.04 1x9qA1 VAL 267 HA -0.01 0.34 0.80 -0.75 4.13 4.51 1x9qA1 VAL 267 HB 0.02 0.04 -0.10 -0.04 2.12 2.05 1x9qA1 VAL 267 HG13 0.00 -0.04 -0.66 -0.04 0.97 0.23 1x9qA1 VAL 267 HG23 0.01 0.00 -0.38 -0.04 0.95 0.54 1x9qA1 SER 268 H -0.00 0.68 0.16 -0.55 8.46 8.75 1x9qA1 SER 268 HA 0.00 0.21 0.73 -0.75 4.49 4.68 1x9qA1 SER 268 HB2 0.00 -0.00 -0.26 -0.04 3.95 3.65 1x9qA1 SER 268 HB3 -0.00 0.05 -0.04 -0.04 3.93 3.90