============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 3 1.000 11.626 26.670 39.322 -99.200 -91.000 PHE 4 1.000 13.747 25.243 33.255 -99.200 -91.000 TRP 12 1.040 30.772 18.379 34.025 -99.200 -91.000 TRP6 12 1.020 32.099 20.359 34.042 -99.200 -91.000 PHE 14 1.000 21.693 24.506 38.574 -99.200 -91.000 TRP 15 1.040 27.194 17.702 40.860 -99.200 -91.000 TRP6 15 1.020 25.816 17.475 42.775 -99.200 -91.000 PHE 22 1.000 28.347 21.058 51.263 -99.200 -91.000 PHE 28 1.000 31.792 33.660 55.659 -99.200 -91.000 TYR 30 0.840 37.786 24.790 60.547 -99.200 -91.000 HIS 39 0.900 38.191 37.589 71.207 -99.200 -91.000 TRP 56 1.040 41.896 42.596 59.428 -99.200 -91.000 TRP6 56 1.020 41.890 43.243 57.146 -99.200 -91.000 PHE 58 1.000 32.541 36.235 60.791 -99.200 -91.000 PHE 63 1.000 41.034 39.094 48.357 -99.200 -91.000 TYR 67 0.840 41.693 34.928 43.113 -99.200 -91.000 HIS 76 0.900 25.618 34.453 43.716 -99.200 -91.000 PHE 83 1.000 15.275 38.242 48.165 -99.200 -91.000 PHE 86 1.000 14.306 35.613 42.305 -99.200 -91.000 TYR 99 0.840 24.434 29.480 42.786 -99.200 -91.000 PHE 117 1.000 38.564 20.005 63.477 -99.200 -91.000 TYR 122 0.840 29.853 25.569 68.579 -99.200 -91.000 PHE 125 1.000 34.563 30.670 76.402 -99.200 -91.000 TYR 136 0.840 23.376 47.309 70.979 -99.200 -91.000 PHE 150 1.000 21.740 50.267 50.421 -99.200 -91.000 TYR 154 0.840 26.122 51.388 46.599 -99.200 -91.000 PHE 157 1.000 22.547 44.419 42.605 -99.200 -91.000 HIS 170 0.900 23.847 34.402 29.496 -99.200 -91.000 PHE 181 1.000 39.649 46.365 52.759 -99.200 -91.000 PHE 184 1.000 38.651 44.938 58.234 -99.200 -91.000 HIS 187 0.900 31.472 40.582 60.040 -99.200 -91.000 PHE 204 1.000 19.013 26.853 58.918 -99.200 -91.000 PHE 210 1.000 25.197 28.320 71.574 -99.200 -91.000 TRP 216 1.040 16.978 27.168 67.206 -99.200 -91.000 TRP6 216 1.020 17.341 27.222 64.867 -99.200 -91.000 TRP 220 1.040 12.372 37.627 64.450 -99.200 -91.000 TRP6 220 1.020 12.096 39.846 63.652 -99.200 -91.000 PHE 222 1.000 20.746 37.907 63.713 -99.200 -91.000 TRP 223 1.040 16.929 33.042 57.969 -99.200 -91.000 TRP6 223 1.020 17.370 31.956 55.915 -99.200 -91.000 PHE 227 1.000 16.434 36.299 51.858 -99.200 -91.000 TYR 236 0.840 21.582 53.718 45.725 -99.200 -91.000 HIS 237 0.900 22.600 47.512 39.838 -99.200 -91.000 TYR 239 0.840 16.189 56.838 41.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z98M1 ALA 24 HA -0.01 -0.03 0.22 -0.75 4.34 3.77 1z98M1 ALA 24 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.36 1z98M1 PRO 25 HA 0.09 0.10 0.64 -0.51 4.44 4.76 1z98M1 PRO 25 HB2 -0.06 0.02 0.12 -0.04 2.28 2.32 1z98M1 PRO 25 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 1z98M1 PRO 25 HG2 -0.05 -0.02 -0.02 -0.04 2.03 1.89 1z98M1 PRO 25 HG3 -0.06 0.02 0.08 -0.04 2.03 2.03 1z98M1 PRO 25 HD2 -0.01 0.11 0.15 -0.04 3.68 3.89 1z98M1 PRO 25 HD3 -0.01 0.14 0.14 -0.04 3.65 3.87 1z98M1 PHE 26 H 0.29 0.13 0.20 -0.55 8.34 8.40 1z98M1 PHE 26 HA 0.16 0.07 0.41 -0.75 4.62 4.50 1z98M1 PHE 26 HB2 0.16 0.08 0.15 -0.04 3.15 3.49 1z98M1 PHE 26 HB3 0.33 -0.01 0.12 -0.04 3.06 3.46 1z98M1 PHE 26 HD2 0.17 0.04 -0.04 -0.04 7.28 7.41 1z98M1 PHE 26 HE2 0.03 0.03 -0.05 -0.04 7.38 7.35 1z98M1 PHE 26 HZ 0.05 0.03 -0.04 -0.04 7.32 7.32 1z98M1 PHE 27 H 0.14 0.28 -0.01 -0.55 8.34 8.19 1z98M1 PHE 27 HA -0.12 -0.00 0.58 -0.75 4.62 4.32 1z98M1 PHE 27 HB2 -0.06 -0.03 0.15 -0.04 3.15 3.17 1z98M1 PHE 27 HB3 -0.08 0.02 -0.13 -0.04 3.06 2.82 1z98M1 PHE 27 HD2 0.20 -0.02 -0.08 -0.04 7.28 7.33 1z98M1 PHE 27 HE2 0.10 0.01 -0.09 -0.04 7.38 7.36 1z98M1 PHE 27 HZ 0.08 0.03 -0.07 -0.04 7.32 7.32 1z98M1 ASP 28 H 0.03 0.13 0.21 -0.55 8.40 8.22 1z98M1 ASP 28 HA -0.32 0.27 0.75 -0.75 4.63 4.58 1z98M1 ASP 28 HB2 -0.06 -0.01 0.17 -0.04 2.71 2.77 1z98M1 ASP 28 HB3 -0.09 0.18 -0.12 -0.04 2.70 2.64 1z98M1 LEU 29 H -0.04 0.26 0.16 -0.55 8.37 8.20 1z98M1 LEU 29 HA 0.07 0.10 0.30 -0.75 4.35 4.06 1z98M1 LEU 29 HB2 0.02 0.05 0.09 -0.04 1.64 1.75 1z98M1 LEU 29 HB3 0.03 0.05 0.06 -0.04 1.64 1.74 1z98M1 LEU 29 HG -0.03 -0.02 0.08 -0.04 1.64 1.62 1z98M1 LEU 29 HD13 0.01 0.03 0.02 -0.04 0.93 0.95 1z98M1 LEU 29 HD23 0.04 0.01 0.00 -0.04 0.89 0.90 1z98M1 GLY 30 H -0.00 0.07 -0.22 -0.55 8.43 7.73 1z98M1 GLY 30 HA2 -0.01 0.18 0.57 -0.51 4.01 4.24 1z98M1 GLY 30 HA3 -0.06 0.08 0.33 -0.51 4.01 3.86 1z98M1 GLU 31 H -0.01 0.27 -0.23 -0.55 8.60 8.08 1z98M1 GLU 31 HA -0.48 0.16 0.51 -0.75 4.29 3.72 1z98M1 GLU 31 HB2 0.14 0.06 0.16 -0.04 2.09 2.41 1z98M1 GLU 31 HB3 -0.00 0.03 0.06 -0.04 1.99 2.04 1z98M1 GLU 31 HG2 -0.31 -0.07 0.04 -0.04 2.34 1.95 1z98M1 GLU 31 HG3 -1.36 0.10 0.02 -0.04 2.34 1.06 1z98M1 LEU 32 H 0.12 0.21 -0.41 -0.55 8.37 7.74 1z98M1 LEU 32 HA 0.16 0.11 0.71 -0.75 4.35 4.57 1z98M1 LEU 32 HB2 0.12 0.20 0.09 -0.04 1.64 2.01 1z98M1 LEU 32 HB3 0.12 -0.04 0.13 -0.04 1.64 1.81 1z98M1 LEU 32 HG 0.28 -0.03 -0.03 -0.04 1.64 1.81 1z98M1 LEU 32 HD13 0.16 0.00 0.00 -0.04 0.93 1.05 1z98M1 LEU 32 HD23 0.21 -0.01 -0.15 -0.04 0.89 0.90 1z98M1 LYS 33 H 0.10 0.35 -0.35 -0.55 8.42 7.96 1z98M1 LYS 33 HA 0.14 0.06 0.79 -0.75 4.32 4.56 1z98M1 LYS 33 HB2 0.10 0.32 0.31 -0.04 1.87 2.57 1z98M1 LYS 33 HB3 0.17 -0.14 0.21 -0.04 1.79 1.99 1z98M1 LYS 33 HG2 0.07 -0.04 0.09 -0.04 1.46 1.54 1z98M1 LYS 33 HG3 0.07 -0.00 0.01 -0.04 1.46 1.50 1z98M1 LYS 33 HD2 0.03 0.03 0.15 -0.04 1.69 1.86 1z98M1 LYS 33 HD3 0.04 0.01 0.15 -0.04 1.68 1.84 1z98M1 LYS 33 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 1z98M1 LYS 33 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1z98M1 LEU 34 H 0.19 0.46 -0.15 -0.55 8.37 8.31 1z98M1 LEU 34 HA 0.31 0.11 0.15 -0.75 4.35 4.17 1z98M1 LEU 34 HB2 0.14 -0.03 0.09 -0.04 1.64 1.80 1z98M1 LEU 34 HB3 0.10 -0.01 0.02 -0.04 1.64 1.72 1z98M1 LEU 34 HG 0.13 0.18 0.08 -0.04 1.64 2.00 1z98M1 LEU 34 HD13 0.05 -0.01 0.04 -0.04 0.93 0.97 1z98M1 LEU 34 HD23 0.16 0.04 0.04 -0.04 0.89 1.09 1z98M1 TRP 35 H 0.39 0.13 -0.12 -0.55 7.97 7.82 1z98M1 TRP 35 HA 0.15 0.07 0.42 -0.75 4.62 4.51 1z98M1 TRP 35 HB2 0.07 0.02 0.11 -0.04 3.23 3.39 1z98M1 TRP 35 HB3 0.08 -0.01 0.08 -0.04 3.23 3.33 1z98M1 TRP 35 HD1 0.06 -0.00 0.03 -0.04 7.22 7.27 1z98M1 TRP 35 HE1 0.06 0.02 -0.00 -0.04 10.20 10.24 1z98M1 TRP 35 HE3 0.07 -0.03 -0.17 -0.04 7.59 7.42 1z98M1 TRP 35 HZ2 0.04 0.01 -0.01 -0.04 7.44 7.44 1z98M1 TRP 35 HZ3 0.04 0.04 -0.04 -0.04 7.13 7.12 1z98M1 TRP 35 HH2 0.03 0.03 -0.02 -0.04 7.19 7.18 1z98M1 SER 36 H 0.49 0.20 -0.20 -0.55 8.46 8.40 1z98M1 SER 36 HA -0.01 0.05 0.41 -0.75 4.49 4.19 1z98M1 SER 36 HB2 0.29 0.13 0.10 -0.04 3.95 4.44 1z98M1 SER 36 HB3 0.23 0.16 -0.02 -0.04 3.93 4.26 1z98M1 PHE 37 H 0.37 0.44 -0.11 -0.55 8.34 8.48 1z98M1 PHE 37 HA 0.10 0.07 0.44 -0.75 4.62 4.47 1z98M1 PHE 37 HB2 0.12 0.15 0.05 -0.04 3.15 3.42 1z98M1 PHE 37 HB3 0.15 0.01 0.08 -0.04 3.06 3.25 1z98M1 PHE 37 HD2 0.11 0.12 0.09 -0.04 7.28 7.57 1z98M1 PHE 37 HE2 0.05 -0.01 -0.00 -0.04 7.38 7.38 1z98M1 PHE 37 HZ 0.01 -0.01 -0.16 -0.04 7.32 7.12 1z98M1 TRP 38 H 0.30 0.67 -0.08 -0.55 7.97 8.31 1z98M1 TRP 38 HA -0.23 -0.01 0.43 -0.75 4.62 4.05 1z98M1 TRP 38 HB2 -0.12 0.00 0.13 -0.04 3.23 3.20 1z98M1 TRP 38 HB3 -0.17 0.16 0.20 -0.04 3.23 3.38 1z98M1 TRP 38 HD1 -0.25 0.04 -0.02 -0.04 7.22 6.94 1z98M1 TRP 38 HE1 -0.12 0.00 -0.04 -0.04 10.20 10.01 1z98M1 TRP 38 HE3 -0.20 0.00 0.05 -0.04 7.59 7.40 1z98M1 TRP 38 HZ2 -0.11 0.01 -0.02 -0.04 7.44 7.29 1z98M1 TRP 38 HZ3 -0.14 0.00 -0.01 -0.04 7.13 6.94 1z98M1 TRP 38 HH2 -0.13 0.01 -0.02 -0.04 7.19 7.01 1z98M1 ARG 39 H -0.16 0.47 -0.12 -0.55 8.46 8.11 1z98M1 ARG 39 HA -0.52 -0.03 0.53 -0.75 4.34 3.57 1z98M1 ARG 39 HB2 -0.42 0.12 0.17 -0.04 1.90 1.73 1z98M1 ARG 39 HB3 -0.35 -0.03 0.03 -0.04 1.80 1.40 1z98M1 ARG 39 HG2 -0.44 -0.05 0.06 -0.04 1.67 1.19 1z98M1 ARG 39 HG3 -0.47 0.01 0.10 -0.04 1.67 1.27 1z98M1 ARG 39 HD2 -2.37 0.07 -0.06 -0.04 3.22 0.82 1z98M1 ARG 39 HD3 -1.06 -0.02 0.00 -0.04 3.22 2.10 1z98M1 ALA 40 H -0.03 0.65 -0.14 -0.55 8.40 8.33 1z98M1 ALA 40 HA -0.10 -0.03 0.46 -0.75 4.34 3.91 1z98M1 ALA 40 HB3 0.22 0.07 0.15 -0.04 1.41 1.81 1z98M1 ALA 41 H -0.09 0.60 -0.11 -0.55 8.40 8.25 1z98M1 ALA 41 HA -0.14 -0.03 0.50 -0.75 4.34 3.92 1z98M1 ALA 41 HB3 -0.25 0.05 0.12 -0.04 1.41 1.29 1z98M1 ILE 42 H -0.59 0.60 -0.01 -0.55 8.25 7.70 1z98M1 ILE 42 HA -0.32 0.00 0.47 -0.75 4.18 3.58 1z98M1 ILE 42 HB -0.53 0.09 0.19 -0.04 1.89 1.60 1z98M1 ILE 42 HG12 -0.75 -0.04 0.04 -0.04 1.49 0.69 1z98M1 ILE 42 HG13 -1.54 0.08 0.06 -0.04 1.21 -0.23 1z98M1 ILE 42 HG23 -0.20 -0.01 -0.10 -0.04 0.93 0.57 1z98M1 ILE 42 HD13 -0.98 -0.01 -0.05 -0.04 0.88 -0.21 1z98M1 ALA 43 H -0.24 0.61 -0.22 -0.55 8.40 8.00 1z98M1 ALA 43 HA -0.13 0.01 0.39 -0.75 4.34 3.85 1z98M1 ALA 43 HB3 -0.16 0.04 0.12 -0.04 1.41 1.37 1z98M1 GLU 44 H -0.24 0.61 -0.12 -0.55 8.60 8.31 1z98M1 GLU 44 HA -0.18 -0.05 0.54 -0.75 4.29 3.85 1z98M1 GLU 44 HB2 -0.28 0.19 0.17 -0.04 2.09 2.13 1z98M1 GLU 44 HB3 -0.20 -0.10 0.01 -0.04 1.99 1.66 1z98M1 GLU 44 HG2 -0.59 0.14 0.09 -0.04 2.34 1.93 1z98M1 GLU 44 HG3 -1.36 0.04 0.03 -0.04 2.34 1.00 1z98M1 PHE 45 H 0.00 0.55 -0.20 -0.55 8.34 8.14 1z98M1 PHE 45 HA -0.05 0.10 0.40 -0.75 4.62 4.32 1z98M1 PHE 45 HB2 -0.11 -0.03 0.14 -0.04 3.15 3.11 1z98M1 PHE 45 HB3 -0.18 0.11 0.24 -0.04 3.06 3.18 1z98M1 PHE 45 HD2 -0.06 0.06 0.02 -0.04 7.28 7.25 1z98M1 PHE 45 HE2 -0.02 0.01 -0.22 -0.04 7.38 7.11 1z98M1 PHE 45 HZ -0.02 0.02 -0.05 -0.04 7.32 7.23 1z98M1 ILE 46 H -0.00 0.73 0.03 -0.55 8.25 8.46 1z98M1 ILE 46 HA -0.32 0.03 0.45 -0.75 4.18 3.58 1z98M1 ILE 46 HB -0.07 0.08 0.14 -0.04 1.89 2.00 1z98M1 ILE 46 HG12 0.16 0.09 0.10 -0.04 1.49 1.81 1z98M1 ILE 46 HG13 -0.01 -0.02 0.00 -0.04 1.21 1.15 1z98M1 ILE 46 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.72 1z98M1 ILE 46 HD13 0.04 -0.01 -0.00 -0.04 0.88 0.86 1z98M1 ALA 47 H -0.10 0.57 -0.17 -0.55 8.40 8.16 1z98M1 ALA 47 HA -0.06 0.03 0.43 -0.75 4.34 3.98 1z98M1 ALA 47 HB3 -0.09 0.00 0.07 -0.04 1.41 1.36 1z98M1 THR 48 H -0.08 0.62 -0.14 -0.55 8.28 8.12 1z98M1 THR 48 HA 0.11 0.04 0.42 -0.75 4.39 4.20 1z98M1 THR 48 HB -0.03 0.05 0.14 -0.04 4.32 4.44 1z98M1 THR 48 HG23 0.13 0.00 0.01 -0.04 1.22 1.31 1z98M1 LEU 49 H -0.23 0.49 -0.28 -0.55 8.37 7.80 1z98M1 LEU 49 HA -0.14 0.17 0.35 -0.75 4.35 3.98 1z98M1 LEU 49 HB2 -0.58 0.02 0.20 -0.04 1.64 1.23 1z98M1 LEU 49 HB3 -0.31 0.10 0.22 -0.04 1.64 1.61 1z98M1 LEU 49 HG -0.18 -0.06 -0.10 -0.04 1.64 1.26 1z98M1 LEU 49 HD13 -0.29 -0.01 -0.02 -0.04 0.93 0.56 1z98M1 LEU 49 HD23 -0.14 -0.02 -0.24 -0.04 0.89 0.45 1z98M1 LEU 50 H -0.08 0.72 -0.01 -0.55 8.37 8.44 1z98M1 LEU 50 HA 0.01 -0.02 0.44 -0.75 4.35 4.03 1z98M1 LEU 50 HB2 0.00 0.10 0.12 -0.04 1.64 1.82 1z98M1 LEU 50 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 1z98M1 LEU 50 HG -0.07 0.29 0.12 -0.04 1.64 1.94 1z98M1 LEU 50 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.79 1z98M1 LEU 50 HD23 -0.06 -0.02 0.00 -0.04 0.89 0.76 1z98M1 PHE 51 H 0.13 0.59 -0.28 -0.55 8.34 8.23 1z98M1 PHE 51 HA -0.08 -0.02 0.39 -0.75 4.62 4.16 1z98M1 PHE 51 HB2 -0.04 0.02 0.06 -0.04 3.15 3.16 1z98M1 PHE 51 HB3 -0.04 0.08 0.19 -0.04 3.06 3.25 1z98M1 PHE 51 HD2 -0.03 -0.04 0.02 -0.04 7.28 7.20 1z98M1 PHE 51 HE2 0.07 0.04 0.07 -0.04 7.38 7.52 1z98M1 PHE 51 HZ 0.37 0.01 -0.00 -0.04 7.32 7.65 1z98M1 LEU 52 H -0.01 0.63 -0.05 -0.55 8.37 8.39 1z98M1 LEU 52 HA -0.38 0.02 0.47 -0.75 4.35 3.71 1z98M1 LEU 52 HB2 -0.06 0.12 0.24 -0.04 1.64 1.90 1z98M1 LEU 52 HB3 -0.09 -0.05 -0.01 -0.04 1.64 1.45 1z98M1 LEU 52 HG -0.02 -0.01 0.13 -0.04 1.64 1.70 1z98M1 LEU 52 HD13 -0.11 0.01 0.10 -0.04 0.93 0.88 1z98M1 LEU 52 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1z98M1 TYR 53 H 0.01 0.63 -0.11 -0.55 8.29 8.28 1z98M1 TYR 53 HA -0.15 0.10 0.25 -0.75 4.56 4.01 1z98M1 TYR 53 HB2 -0.15 0.01 0.13 -0.04 3.06 3.01 1z98M1 TYR 53 HB3 -0.11 0.03 0.17 -0.04 2.98 3.03 1z98M1 TYR 53 HD2 -0.17 0.03 -0.07 -0.04 7.15 6.90 1z98M1 TYR 53 HE2 -0.18 0.02 -0.12 -0.04 6.85 6.53 1z98M1 ILE 54 H -0.05 0.61 -0.12 -0.55 8.25 8.14 1z98M1 ILE 54 HA -0.30 -0.01 0.16 -0.75 4.18 3.28 1z98M1 ILE 54 HB -0.08 0.12 0.14 -0.04 1.89 2.03 1z98M1 ILE 54 HG12 0.15 0.08 0.10 -0.04 1.49 1.77 1z98M1 ILE 54 HG13 0.04 -0.04 0.02 -0.04 1.21 1.19 1z98M1 ILE 54 HG23 -0.11 -0.02 -0.11 -0.04 0.93 0.64 1z98M1 ILE 54 HD13 0.11 -0.02 -0.02 -0.04 0.88 0.92 1z98M1 THR 55 H -0.42 0.57 -0.12 -0.55 8.28 7.75 1z98M1 THR 55 HA -0.51 0.01 0.48 -0.75 4.39 3.61 1z98M1 THR 55 HB -2.09 -0.04 -0.01 -0.04 4.32 2.14 1z98M1 THR 55 HG23 -0.92 -0.02 -0.14 -0.04 1.22 0.10 1z98M1 VAL 56 H -0.33 0.69 -0.01 -0.55 8.24 8.05 1z98M1 VAL 56 HA -0.12 0.00 0.50 -0.75 4.13 3.76 1z98M1 VAL 56 HB -0.12 0.16 0.13 -0.04 2.12 2.25 1z98M1 VAL 56 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.84 1z98M1 VAL 56 HG23 -0.09 -0.01 0.08 -0.04 0.95 0.90 1z98M1 ALA 57 H -0.35 0.65 -0.12 -0.55 8.40 8.03 1z98M1 ALA 57 HA -0.14 -0.01 0.44 -0.75 4.34 3.88 1z98M1 ALA 57 HB3 -0.47 0.02 0.08 -0.04 1.41 1.00 1z98M1 THR 58 H -0.22 0.48 -0.29 -0.55 8.28 7.69 1z98M1 THR 58 HA -0.08 -0.03 0.45 -0.75 4.39 3.98 1z98M1 THR 58 HB -0.17 0.13 0.17 -0.04 4.32 4.41 1z98M1 THR 58 HG23 -0.05 -0.03 -0.13 -0.04 1.22 0.97 1z98M1 VAL 59 H -0.10 0.54 -0.14 -0.55 8.24 7.99 1z98M1 VAL 59 HA 0.02 -0.04 0.44 -0.75 4.13 3.79 1z98M1 VAL 59 HB -0.05 0.11 0.20 -0.04 2.12 2.34 1z98M1 VAL 59 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.78 1z98M1 VAL 59 HG23 0.08 0.06 0.05 -0.04 0.95 1.10 1z98M1 ILE 60 H -0.05 0.70 -0.06 -0.55 8.25 8.30 1z98M1 ILE 60 HA -0.03 0.04 0.33 -0.75 4.18 3.76 1z98M1 ILE 60 HB 0.01 0.08 0.05 -0.04 1.89 1.99 1z98M1 ILE 60 HG12 -0.03 0.20 -0.04 -0.04 1.49 1.59 1z98M1 ILE 60 HG13 0.09 -0.03 -0.12 -0.04 1.21 1.11 1z98M1 ILE 60 HG23 0.11 0.02 -0.27 -0.04 0.93 0.75 1z98M1 ILE 60 HD13 -0.16 -0.01 -0.13 -0.04 0.88 0.54 1z98M1 GLY 61 H -0.04 0.59 -0.18 -0.55 8.43 8.26 1z98M1 GLY 61 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.78 1z98M1 GLY 61 HA3 -0.03 0.05 0.29 -0.51 4.01 3.82 1z98M1 HIS 62 H 0.04 0.58 -0.19 -0.55 8.41 8.29 1z98M1 HIS 62 HA -0.08 -0.11 0.54 -0.75 4.63 4.22 1z98M1 HIS 62 HB2 -0.05 -0.12 0.09 -0.04 3.26 3.14 1z98M1 HIS 62 HB3 -0.07 0.25 0.18 -0.04 3.20 3.52 1z98M1 HIS 62 HD2 -0.07 0.14 -0.09 -0.04 6.97 6.90 1z98M1 HIS 62 HE1 -0.03 -0.06 -0.02 -0.04 7.75 7.59 1z98M1 SER 63 H -0.14 0.57 -0.07 -0.55 8.46 8.28 1z98M1 SER 63 HA -0.53 -0.03 0.34 -0.75 4.49 3.52 1z98M1 SER 63 HB2 -0.25 0.03 0.18 -0.04 3.95 3.87 1z98M1 SER 63 HB3 -0.36 -0.04 0.06 -0.04 3.93 3.56 1z98M1 LYS 64 H -0.44 0.61 -0.10 -0.55 8.42 7.93 1z98M1 LYS 64 HA -1.15 0.05 0.42 -0.75 4.32 2.89 1z98M1 LYS 64 HB2 -0.00 -0.10 0.09 -0.04 1.87 1.81 1z98M1 LYS 64 HB3 -0.11 -0.03 0.07 -0.04 1.79 1.68 1z98M1 LYS 64 HG2 -0.14 0.24 0.05 -0.04 1.46 1.56 1z98M1 LYS 64 HG3 -0.09 -0.07 -0.26 -0.04 1.46 1.00 1z98M1 LYS 64 HD2 0.05 -0.07 -0.06 -0.04 1.69 1.57 1z98M1 LYS 64 HD3 -0.00 -0.03 -0.11 -0.04 1.68 1.50 1z98M1 LYS 64 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1z98M1 LYS 64 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.93 1z98M1 GLU 65 H -0.33 0.31 -0.55 -0.55 8.60 7.48 1z98M1 GLU 65 HA -0.11 -0.10 0.36 -0.75 4.29 3.68 1z98M1 GLU 65 HB2 -0.14 0.09 0.12 -0.04 2.09 2.12 1z98M1 GLU 65 HB3 -0.22 0.09 0.09 -0.04 1.99 1.91 1z98M1 GLU 65 HG2 -0.06 -0.16 -0.42 -0.04 2.34 1.65 1z98M1 GLU 65 HG3 -0.08 0.15 -0.28 -0.04 2.34 2.09 1z98M1 THR 66 H -0.06 0.01 0.21 -0.55 8.28 7.89 1z98M1 THR 66 HA -0.05 0.20 0.57 -0.75 4.39 4.36 1z98M1 THR 66 HB -0.01 -0.04 0.06 -0.04 4.32 4.29 1z98M1 THR 66 HG23 -0.00 0.04 0.04 -0.04 1.22 1.25 1z98M1 VAL 67 H -0.04 0.02 0.05 -0.55 8.24 7.73 1z98M1 VAL 67 HA -0.02 0.04 0.58 -0.75 4.13 3.98 1z98M1 VAL 67 HB -0.02 -0.07 0.01 -0.04 2.12 2.00 1z98M1 VAL 67 HG13 -0.01 0.07 -0.02 -0.04 0.97 0.97 1z98M1 VAL 67 HG23 -0.02 -0.01 0.08 -0.04 0.95 0.96 1z98M1 VAL 68 H -0.02 0.12 0.17 -0.55 8.24 7.96 1z98M1 VAL 68 HA -0.02 0.09 0.56 -0.75 4.13 4.00 1z98M1 VAL 68 HB -0.01 -0.01 0.08 -0.04 2.12 2.15 1z98M1 VAL 68 HG13 -0.00 0.00 -0.01 -0.04 0.97 0.93 1z98M1 VAL 68 HG23 -0.01 0.02 0.09 -0.04 0.95 1.01 1z98M1 CYS 69 H -0.00 0.13 0.15 -0.55 8.50 8.23 1z98M1 CYS 69 HA 0.02 -0.04 0.34 -0.75 4.58 4.15 1z98M1 CYS 69 HB2 0.01 0.11 0.14 -0.04 2.97 3.19 1z98M1 CYS 69 HB3 0.01 -0.01 0.17 -0.04 2.97 3.11 1z98M1 GLY 70 H -0.02 0.39 -0.52 -0.55 8.43 7.74 1z98M1 GLY 70 HA2 -0.01 0.17 0.73 -0.51 4.01 4.39 1z98M1 GLY 70 HA3 -0.02 -0.04 0.23 -0.51 4.01 3.67 1z98M1 SER 71 H 0.02 -0.01 -0.35 -0.55 8.46 7.58 1z98M1 SER 71 HA 0.01 0.30 0.94 -0.75 4.49 4.97 1z98M1 SER 71 HB2 0.05 -0.01 0.18 -0.04 3.95 4.14 1z98M1 SER 71 HB3 -0.05 0.14 -0.02 -0.04 3.93 3.96 1z98M1 VAL 72 H 0.05 0.20 0.12 -0.55 8.24 8.06 1z98M1 VAL 72 HA 0.03 0.17 0.65 -0.75 4.13 4.22 1z98M1 VAL 72 HB 0.02 -0.05 0.14 -0.04 2.12 2.18 1z98M1 VAL 72 HG13 -0.01 0.02 0.02 -0.04 0.97 0.96 1z98M1 VAL 72 HG23 0.01 0.03 -0.08 -0.04 0.95 0.88 1z98M1 GLY 73 H 0.17 0.05 -0.19 -0.55 8.43 7.92 1z98M1 GLY 73 HA2 0.03 0.09 0.27 -0.51 4.01 3.89 1z98M1 GLY 73 HA3 0.01 0.12 0.33 -0.51 4.01 3.96 1z98M1 LEU 74 H -0.15 0.20 0.14 -0.55 8.37 8.01 1z98M1 LEU 74 HA -0.22 0.11 0.55 -0.75 4.35 4.04 1z98M1 LEU 74 HB2 -0.07 -0.02 0.15 -0.04 1.64 1.66 1z98M1 LEU 74 HB3 -0.05 0.07 -0.06 -0.04 1.64 1.56 1z98M1 LEU 74 HG -0.09 0.04 0.04 -0.04 1.64 1.59 1z98M1 LEU 74 HD13 -0.20 0.01 -0.00 -0.04 0.93 0.69 1z98M1 LEU 74 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.82 1z98M1 LEU 75 H 0.00 0.09 -0.15 -0.55 8.37 7.76 1z98M1 LEU 75 HA 0.07 0.10 0.47 -0.75 4.35 4.23 1z98M1 LEU 75 HB2 0.07 0.00 0.09 -0.04 1.64 1.77 1z98M1 LEU 75 HB3 0.12 0.08 0.08 -0.04 1.64 1.88 1z98M1 LEU 75 HG 0.39 0.01 -0.18 -0.04 1.64 1.82 1z98M1 LEU 75 HD13 0.14 -0.00 0.04 -0.04 0.93 1.06 1z98M1 LEU 75 HD23 0.18 0.01 -0.01 -0.04 0.89 1.03 1z98M1 GLY 76 H 0.07 0.37 -0.19 -0.55 8.43 8.13 1z98M1 GLY 76 HA2 0.19 0.00 0.43 -0.51 4.01 4.12 1z98M1 GLY 76 HA3 0.06 0.08 0.19 -0.51 4.01 3.83 1z98M1 ILE 77 H -0.03 0.45 -0.22 -0.55 8.25 7.91 1z98M1 ILE 77 HA 0.02 0.02 0.41 -0.75 4.18 3.88 1z98M1 ILE 77 HB -0.03 0.06 0.12 -0.04 1.89 1.99 1z98M1 ILE 77 HG12 -0.01 -0.00 -0.16 -0.04 1.49 1.27 1z98M1 ILE 77 HG13 -0.11 0.01 -0.07 -0.04 1.21 1.00 1z98M1 ILE 77 HG23 0.21 0.01 -0.11 -0.04 0.93 1.00 1z98M1 ILE 77 HD13 -0.18 -0.01 -0.03 -0.04 0.88 0.62 1z98M1 ALA 78 H 0.07 0.51 -0.26 -0.55 8.40 8.18 1z98M1 ALA 78 HA 0.04 0.03 0.40 -0.75 4.34 4.06 1z98M1 ALA 78 HB3 0.11 0.04 0.08 -0.04 1.41 1.60 1z98M1 TRP 79 H 0.15 0.57 -0.11 -0.55 7.97 8.04 1z98M1 TRP 79 HA -0.55 -0.03 0.53 -0.75 4.62 3.81 1z98M1 TRP 79 HB2 -0.16 0.14 0.18 -0.04 3.23 3.35 1z98M1 TRP 79 HB3 -0.24 -0.04 -0.05 -0.04 3.23 2.85 1z98M1 TRP 79 HD1 -0.07 0.02 -0.14 -0.04 7.22 6.98 1z98M1 TRP 79 HE1 -0.00 -0.02 -0.04 -0.04 10.20 10.10 1z98M1 TRP 79 HE3 -0.63 -0.09 0.07 -0.04 7.59 6.90 1z98M1 TRP 79 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 1z98M1 TRP 79 HZ3 -0.61 -0.01 -0.05 -0.04 7.13 6.42 1z98M1 TRP 79 HH2 -0.10 0.00 -0.03 -0.04 7.19 7.02 1z98M1 ALA 80 H 0.08 0.56 -0.21 -0.55 8.40 8.28 1z98M1 ALA 80 HA -0.03 -0.02 0.38 -0.75 4.34 3.91 1z98M1 ALA 80 HB3 -0.18 0.03 0.08 -0.04 1.41 1.31 1z98M1 PHE 81 H 0.07 0.47 -0.16 -0.55 8.34 8.17 1z98M1 PHE 81 HA 0.11 0.04 0.50 -0.75 4.62 4.52 1z98M1 PHE 81 HB2 -0.77 0.11 0.14 -0.04 3.15 2.58 1z98M1 PHE 81 HB3 -0.33 -0.04 -0.05 -0.04 3.06 2.60 1z98M1 PHE 81 HD2 -0.10 0.12 0.02 -0.04 7.28 7.27 1z98M1 PHE 81 HE2 -0.21 -0.03 -0.03 -0.04 7.38 7.07 1z98M1 PHE 81 HZ -0.17 0.03 -0.07 -0.04 7.32 7.07 1z98M1 GLY 82 H 0.06 0.60 -0.03 -0.55 8.43 8.51 1z98M1 GLY 82 HA2 0.12 0.03 0.45 -0.51 4.01 4.09 1z98M1 GLY 82 HA3 0.01 0.03 0.35 -0.51 4.01 3.88 1z98M1 GLY 83 H 0.11 0.79 -0.01 -0.55 8.43 8.78 1z98M1 GLY 83 HA2 0.23 -0.03 0.43 -0.51 4.01 4.13 1z98M1 GLY 83 HA3 0.14 0.11 0.30 -0.51 4.01 4.05 1z98M1 MET 84 H 0.10 0.55 -0.21 -0.55 8.47 8.36 1z98M1 MET 84 HA 0.05 -0.00 0.61 -0.75 4.52 4.43 1z98M1 MET 84 HB2 0.24 0.24 0.19 -0.04 2.15 2.78 1z98M1 MET 84 HB3 0.26 -0.09 0.03 -0.04 2.03 2.19 1z98M1 MET 84 HG2 -0.00 0.05 0.08 -0.04 2.63 2.72 1z98M1 MET 84 HG3 -0.02 -0.01 0.05 -0.04 2.56 2.54 1z98M1 MET 84 HE3 0.05 -0.00 -0.08 -0.04 2.10 2.03 1z98M1 ILE 85 H 0.09 0.46 -0.21 -0.55 8.25 8.04 1z98M1 ILE 85 HA -0.19 -0.01 0.40 -0.75 4.18 3.62 1z98M1 ILE 85 HB 0.04 0.13 0.21 -0.04 1.89 2.23 1z98M1 ILE 85 HG12 -0.26 0.18 0.09 -0.04 1.49 1.47 1z98M1 ILE 85 HG13 -0.15 -0.02 0.02 -0.04 1.21 1.02 1z98M1 ILE 85 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.67 1z98M1 ILE 85 HD13 -0.84 -0.01 -0.05 -0.04 0.88 -0.06 1z98M1 PHE 86 H 0.22 0.54 -0.08 -0.55 8.34 8.47 1z98M1 PHE 86 HA 0.06 0.08 0.42 -0.75 4.62 4.43 1z98M1 PHE 86 HB2 0.11 -0.04 0.12 -0.04 3.15 3.30 1z98M1 PHE 86 HB3 0.06 0.12 0.21 -0.04 3.06 3.41 1z98M1 PHE 86 HD2 0.06 -0.00 -0.24 -0.04 7.28 7.05 1z98M1 PHE 86 HE2 0.00 -0.03 -0.03 -0.04 7.38 7.28 1z98M1 PHE 86 HZ -0.10 0.00 -0.03 -0.04 7.32 7.15 1z98M1 VAL 87 H -0.01 0.63 -0.11 -0.55 8.24 8.20 1z98M1 VAL 87 HA -0.52 -0.00 0.38 -0.75 4.13 3.23 1z98M1 VAL 87 HB -0.05 0.08 0.18 -0.04 2.12 2.29 1z98M1 VAL 87 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.70 1z98M1 VAL 87 HG23 -0.08 0.05 0.06 -0.04 0.95 0.94 1z98M1 LEU 88 H -0.06 0.77 -0.05 -0.55 8.37 8.48 1z98M1 LEU 88 HA -0.06 -0.01 0.38 -0.75 4.35 3.91 1z98M1 LEU 88 HB2 -0.11 0.10 0.07 -0.04 1.64 1.65 1z98M1 LEU 88 HB3 -0.08 -0.13 -0.03 -0.04 1.64 1.35 1z98M1 LEU 88 HG -0.02 0.13 0.09 -0.04 1.64 1.79 1z98M1 LEU 88 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.79 1z98M1 LEU 88 HD23 -0.03 -0.04 -0.01 -0.04 0.89 0.77 1z98M1 VAL 89 H -0.05 0.78 -0.08 -0.55 8.24 8.34 1z98M1 VAL 89 HA -0.04 -0.09 0.50 -0.75 4.13 3.74 1z98M1 VAL 89 HB 0.04 0.05 0.13 -0.04 2.12 2.31 1z98M1 VAL 89 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1z98M1 VAL 89 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 1z98M1 TYR 90 H -0.03 0.64 -0.15 -0.55 8.29 8.20 1z98M1 TYR 90 HA -0.08 -0.00 0.45 -0.75 4.56 4.18 1z98M1 TYR 90 HB2 -0.39 -0.03 0.15 -0.04 3.06 2.75 1z98M1 TYR 90 HB3 -0.36 0.20 0.22 -0.04 2.98 3.00 1z98M1 TYR 90 HD2 -0.08 0.02 -0.06 -0.04 7.15 6.99 1z98M1 TYR 90 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.75 1z98M1 CYS 91 H -0.02 0.39 -0.20 -0.55 8.50 8.11 1z98M1 CYS 91 HA -0.12 0.05 0.35 -0.75 4.58 4.10 1z98M1 CYS 91 HB2 -0.04 0.04 0.14 -0.04 2.97 3.07 1z98M1 CYS 91 HB3 -0.04 -0.08 0.05 -0.04 2.97 2.86 1z98M1 THR 92 H -0.09 0.49 -0.14 -0.55 8.28 7.99 1z98M1 THR 92 HA -0.10 0.22 0.85 -0.75 4.39 4.61 1z98M1 THR 92 HB -0.13 -0.24 0.10 -0.04 4.32 4.01 1z98M1 THR 92 HG23 -0.10 0.03 -0.06 -0.04 1.22 1.04 1z98M1 ALA 93 H -0.10 0.76 -0.00 -0.55 8.40 8.50 1z98M1 ALA 93 HA -0.05 -0.10 0.03 -0.75 4.34 3.48 1z98M1 ALA 93 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 1z98M1 GLY 94 H -0.10 0.23 -0.22 -0.55 8.43 7.79 1z98M1 GLY 94 HA2 -0.03 0.15 0.43 -0.51 4.01 4.04 1z98M1 GLY 94 HA3 -0.06 0.05 0.26 -0.51 4.01 3.75 1z98M1 ILE 95 H -0.06 0.28 -0.42 -0.55 8.25 7.49 1z98M1 ILE 95 HA -0.01 0.11 0.74 -0.75 4.18 4.26 1z98M1 ILE 95 HB -0.09 -0.01 0.22 -0.04 1.89 1.97 1z98M1 ILE 95 HG12 -0.06 -0.05 -0.04 -0.04 1.49 1.29 1z98M1 ILE 95 HG13 -0.07 0.05 0.05 -0.04 1.21 1.20 1z98M1 ILE 95 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1z98M1 ILE 95 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.75 1z98M1 SER 96 H -0.09 0.49 0.28 -0.55 8.46 8.59 1z98M1 SER 96 HA 0.04 0.24 0.93 -0.75 4.49 4.94 1z98M1 SER 96 HB2 -0.50 -0.02 0.10 -0.04 3.95 3.49 1z98M1 SER 96 HB3 -0.22 0.06 0.10 -0.04 3.93 3.83 1z98M1 GLY 97 H -0.06 0.22 0.08 -0.55 8.43 8.12 1z98M1 GLY 97 HA2 0.01 0.30 0.38 -0.51 4.01 4.19 1z98M1 GLY 97 HA3 -0.03 0.16 0.73 -0.51 4.01 4.36 1z98M1 GLY 98 H -0.17 -0.03 -0.22 -0.55 8.43 7.46 1z98M1 GLY 98 HA2 -0.09 -0.06 0.12 -0.51 4.01 3.47 1z98M1 GLY 98 HA3 -0.03 0.14 0.25 -0.51 4.01 3.87 1z98M1 HIS 99 H -0.13 -0.04 -0.08 -0.55 8.41 7.62 1z98M1 HIS 99 HA -0.02 0.32 0.59 -0.75 4.63 4.77 1z98M1 HIS 99 HB2 0.05 -0.13 0.04 -0.04 3.26 3.18 1z98M1 HIS 99 HB3 0.06 -0.05 -0.05 -0.04 3.20 3.11 1z98M1 HIS 99 HD2 0.01 0.22 -0.75 -0.04 6.97 6.41 1z98M1 HIS 99 HE1 0.10 0.00 -0.09 -0.04 7.75 7.71 1z98M1 ILE 100 H -0.01 0.04 0.04 -0.55 8.25 7.77 1z98M1 ILE 100 HA -0.04 0.02 0.28 -0.75 4.18 3.70 1z98M1 ILE 100 HB -0.20 0.16 -0.02 -0.04 1.89 1.79 1z98M1 ILE 100 HG12 -0.07 0.12 -1.11 -0.04 1.49 0.39 1z98M1 ILE 100 HG13 -0.16 0.05 -0.30 -0.04 1.21 0.76 1z98M1 ILE 100 HG23 -0.17 -0.01 -0.08 -0.04 0.93 0.63 1z98M1 ILE 100 HD13 -0.10 -0.03 -0.24 -0.04 0.88 0.46 1z98M1 ASN 101 H 0.09 0.02 -0.54 -0.55 8.53 7.55 1z98M1 ASN 101 HA 0.06 0.06 0.70 -0.75 4.76 4.83 1z98M1 ASN 101 HB2 -0.01 0.27 -0.28 -0.04 2.88 2.82 1z98M1 ASN 101 HB3 0.02 0.05 0.01 -0.04 2.79 2.82 1z98M1 ASN 101 HD21 0.04 0.63 0.31 -0.04 7.03 7.97 1z98M1 ASN 101 HD22 0.02 0.07 0.05 -0.04 7.74 7.83 1z98M1 PRO 102 HA 0.19 0.09 0.44 -0.51 4.44 4.65 1z98M1 PRO 102 HB2 0.25 0.06 0.03 -0.04 2.28 2.58 1z98M1 PRO 102 HB3 0.32 0.10 0.10 -0.04 2.02 2.50 1z98M1 PRO 102 HG2 -0.06 0.05 0.05 -0.04 2.03 2.03 1z98M1 PRO 102 HG3 0.14 0.12 0.08 -0.04 2.03 2.33 1z98M1 PRO 102 HD2 -0.01 -0.03 0.23 -0.04 3.68 3.82 1z98M1 PRO 102 HD3 0.06 0.22 0.14 -0.04 3.65 4.03 1z98M1 ALA 103 H 0.12 0.11 -0.22 -0.55 8.40 7.86 1z98M1 ALA 103 HA 0.04 0.10 0.40 -0.75 4.34 4.12 1z98M1 ALA 103 HB3 0.14 0.06 -0.05 -0.04 1.41 1.52 1z98M1 VAL 104 H 0.03 0.14 -0.27 -0.55 8.24 7.59 1z98M1 VAL 104 HA -0.11 0.11 0.45 -0.75 4.13 3.83 1z98M1 VAL 104 HB -0.04 0.04 0.11 -0.04 2.12 2.19 1z98M1 VAL 104 HG13 -0.30 0.04 -0.16 -0.04 0.97 0.51 1z98M1 VAL 104 HG23 -0.04 0.02 -0.00 -0.04 0.95 0.88 1z98M1 THR 105 H 0.02 0.38 -0.03 -0.55 8.28 8.10 1z98M1 THR 105 HA -0.13 0.10 0.43 -0.75 4.39 4.03 1z98M1 THR 105 HB 0.19 0.04 0.09 -0.04 4.32 4.60 1z98M1 THR 105 HG23 0.24 0.02 -0.03 -0.04 1.22 1.41 1z98M1 PHE 106 H 0.09 0.47 -0.33 -0.55 8.34 8.02 1z98M1 PHE 106 HA -0.03 0.01 0.32 -0.75 4.62 4.16 1z98M1 PHE 106 HB2 -0.68 0.04 0.11 -0.04 3.15 2.58 1z98M1 PHE 106 HB3 -0.46 0.07 0.16 -0.04 3.06 2.79 1z98M1 PHE 106 HD2 -0.23 0.01 -0.00 -0.04 7.28 7.01 1z98M1 PHE 106 HE2 0.10 0.06 -0.02 -0.04 7.38 7.48 1z98M1 PHE 106 HZ 0.15 0.00 -0.04 -0.04 7.32 7.39 1z98M1 GLY 107 H -0.02 0.57 -0.10 -0.55 8.43 8.34 1z98M1 GLY 107 HA2 -0.11 0.02 0.37 -0.51 4.01 3.77 1z98M1 GLY 107 HA3 -0.04 0.09 0.32 -0.51 4.01 3.87 1z98M1 LEU 108 H -0.17 0.52 -0.24 -0.55 8.37 7.93 1z98M1 LEU 108 HA -0.09 0.09 0.42 -0.75 4.35 4.02 1z98M1 LEU 108 HB2 -0.20 0.01 0.06 -0.04 1.64 1.48 1z98M1 LEU 108 HB3 -0.09 -0.05 -0.07 -0.04 1.64 1.39 1z98M1 LEU 108 HG -0.49 0.02 -0.02 -0.04 1.64 1.12 1z98M1 LEU 108 HD13 -0.45 -0.01 -0.15 -0.04 0.93 0.28 1z98M1 LEU 108 HD23 -0.43 0.02 -0.07 -0.04 0.89 0.37 1z98M1 PHE 109 H 0.08 0.59 -0.14 -0.55 8.34 8.31 1z98M1 PHE 109 HA -0.05 0.01 0.55 -0.75 4.62 4.37 1z98M1 PHE 109 HB2 -0.02 -0.08 0.03 -0.04 3.15 3.04 1z98M1 PHE 109 HB3 -0.10 0.09 0.18 -0.04 3.06 3.18 1z98M1 PHE 109 HD2 -0.12 0.09 -0.17 -0.04 7.28 7.04 1z98M1 PHE 109 HE2 0.06 -0.06 -0.06 -0.04 7.38 7.28 1z98M1 PHE 109 HZ 0.08 -0.01 -0.04 -0.04 7.32 7.32 1z98M1 LEU 110 H -0.23 0.60 -0.07 -0.55 8.37 8.12 1z98M1 LEU 110 HA -0.51 0.01 0.50 -0.75 4.35 3.61 1z98M1 LEU 110 HB2 -0.20 0.15 0.16 -0.04 1.64 1.70 1z98M1 LEU 110 HB3 -0.18 -0.04 0.03 -0.04 1.64 1.41 1z98M1 LEU 110 HG -0.87 0.13 0.05 -0.04 1.64 0.91 1z98M1 LEU 110 HD13 -0.32 -0.02 -0.02 -0.04 0.93 0.53 1z98M1 LEU 110 HD23 -0.17 -0.02 0.01 -0.04 0.89 0.67 1z98M1 ALA 111 H -0.02 0.41 -0.24 -0.55 8.40 8.00 1z98M1 ALA 111 HA -0.03 0.05 0.49 -0.75 4.34 4.10 1z98M1 ALA 111 HB3 0.21 -0.00 0.12 -0.04 1.41 1.69 1z98M1 ARG 112 H -0.20 0.33 -0.85 -0.55 8.46 7.19 1z98M1 ARG 112 HA -0.16 0.10 0.30 -0.75 4.34 3.82 1z98M1 ARG 112 HB2 -0.07 0.14 -0.23 -0.04 1.90 1.71 1z98M1 ARG 112 HB3 -0.07 -0.10 0.22 -0.04 1.80 1.81 1z98M1 ARG 112 HG2 -0.12 -0.08 0.05 -0.04 1.67 1.48 1z98M1 ARG 112 HG3 -0.22 0.14 0.01 -0.04 1.67 1.56 1z98M1 ARG 112 HD2 -0.10 0.05 -0.03 -0.04 3.22 3.10 1z98M1 ARG 112 HD3 -0.07 -0.02 -0.03 -0.04 3.22 3.06 1z98M1 LYS 113 H -0.02 0.56 -0.05 -0.55 8.42 8.37 1z98M1 LYS 113 HA 0.02 0.17 0.69 -0.75 4.32 4.45 1z98M1 LYS 113 HB2 0.01 -0.06 -0.05 -0.04 1.87 1.73 1z98M1 LYS 113 HB3 0.03 -0.00 0.09 -0.04 1.79 1.87 1z98M1 LYS 113 HG2 0.07 0.05 -0.23 -0.04 1.46 1.31 1z98M1 LYS 113 HG3 0.08 -0.03 -0.02 -0.04 1.46 1.45 1z98M1 LYS 113 HD2 0.05 0.00 0.03 -0.04 1.69 1.73 1z98M1 LYS 113 HD3 0.04 0.05 -0.15 -0.04 1.68 1.58 1z98M1 LYS 113 HE2 0.14 -0.00 -0.01 -0.04 2.99 3.07 1z98M1 LYS 113 HE3 0.14 -0.02 0.00 -0.04 2.99 3.08 1z98M1 VAL 114 H 0.02 0.25 -0.11 -0.55 8.24 7.85 1z98M1 VAL 114 HA 0.00 0.07 0.66 -0.75 4.13 4.11 1z98M1 VAL 114 HB 0.11 -0.00 -0.10 -0.04 2.12 2.09 1z98M1 VAL 114 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.77 1z98M1 VAL 114 HG23 0.12 0.01 -0.24 -0.04 0.95 0.79 1z98M1 SER 115 H -0.04 0.02 0.04 -0.55 8.46 7.94 1z98M1 SER 115 HA 0.09 0.29 0.52 -0.75 4.49 4.64 1z98M1 SER 115 HB2 -0.02 0.18 -0.09 -0.04 3.95 3.98 1z98M1 SER 115 HB3 -0.03 0.03 -0.00 -0.04 3.93 3.88 1z98M1 LEU 116 H 0.12 0.35 0.14 -0.55 8.37 8.44 1z98M1 LEU 116 HA -0.21 0.07 0.45 -0.75 4.35 3.90 1z98M1 LEU 116 HB2 0.27 0.12 0.11 -0.04 1.64 2.10 1z98M1 LEU 116 HB3 -0.02 0.03 0.20 -0.04 1.64 1.81 1z98M1 LEU 116 HG 0.05 -0.05 -0.12 -0.04 1.64 1.47 1z98M1 LEU 116 HD13 -0.33 -0.01 0.03 -0.04 0.93 0.58 1z98M1 LEU 116 HD23 0.32 0.01 -0.00 -0.04 0.89 1.18 1z98M1 LEU 117 H -0.48 0.65 0.10 -0.55 8.37 8.09 1z98M1 LEU 117 HA -0.39 0.06 0.38 -0.75 4.35 3.64 1z98M1 LEU 117 HB2 -1.03 0.05 0.04 -0.04 1.64 0.66 1z98M1 LEU 117 HB3 -0.22 -0.09 0.18 -0.04 1.64 1.47 1z98M1 LEU 117 HG 0.21 -0.00 -0.25 -0.04 1.64 1.55 1z98M1 LEU 117 HD13 0.15 -0.00 0.01 -0.04 0.93 1.04 1z98M1 LEU 117 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.88 1z98M1 ARG 118 H -0.15 0.06 -0.12 -0.55 8.46 7.69 1z98M1 ARG 118 HA 0.14 0.05 0.50 -0.75 4.34 4.28 1z98M1 ARG 118 HB2 -0.36 -0.05 0.10 -0.04 1.90 1.56 1z98M1 ARG 118 HB3 -0.21 0.02 0.08 -0.04 1.80 1.65 1z98M1 ARG 118 HG2 -0.87 0.03 -0.19 -0.04 1.67 0.60 1z98M1 ARG 118 HG3 -0.50 -0.03 0.05 -0.04 1.67 1.16 1z98M1 ARG 118 HD2 -0.23 0.02 0.02 -0.04 3.22 2.99 1z98M1 ARG 118 HD3 -0.29 0.12 0.01 -0.04 3.22 3.03 1z98M1 ALA 119 H -0.10 0.68 -0.24 -0.55 8.40 8.20 1z98M1 ALA 119 HA -0.02 -0.02 0.37 -0.75 4.34 3.91 1z98M1 ALA 119 HB3 -0.10 0.03 -0.00 -0.04 1.41 1.31 1z98M1 LEU 120 H -0.03 0.52 -0.21 -0.55 8.37 8.11 1z98M1 LEU 120 HA 0.08 0.00 0.31 -0.75 4.35 3.99 1z98M1 LEU 120 HB2 0.04 0.10 0.17 -0.04 1.64 1.92 1z98M1 LEU 120 HB3 0.09 -0.05 -0.01 -0.04 1.64 1.63 1z98M1 LEU 120 HG -0.03 0.13 0.04 -0.04 1.64 1.74 1z98M1 LEU 120 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99 1z98M1 LEU 120 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 1z98M1 VAL 121 H 0.12 0.56 -0.01 -0.55 8.24 8.36 1z98M1 VAL 121 HA 0.11 0.01 0.47 -0.75 4.13 3.96 1z98M1 VAL 121 HB 0.27 0.10 0.19 -0.04 2.12 2.63 1z98M1 VAL 121 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 1z98M1 VAL 121 HG23 0.06 0.01 0.04 -0.04 0.95 1.02 1z98M1 TYR 122 H 0.30 0.65 -0.14 -0.55 8.29 8.55 1z98M1 TYR 122 HA 0.07 0.01 0.50 -0.75 4.56 4.38 1z98M1 TYR 122 HB2 0.13 0.17 0.14 -0.04 3.06 3.46 1z98M1 TYR 122 HB3 0.12 -0.15 -0.08 -0.04 2.98 2.84 1z98M1 TYR 122 HD2 0.12 -0.09 -0.06 -0.04 7.15 7.08 1z98M1 TYR 122 HE2 -0.16 0.08 -0.05 -0.04 6.85 6.68 1z98M1 MET 123 H 0.23 0.69 -0.06 -0.55 8.47 8.79 1z98M1 MET 123 HA 0.21 -0.10 0.40 -0.75 4.52 4.28 1z98M1 MET 123 HB2 0.19 0.13 0.12 -0.04 2.15 2.55 1z98M1 MET 123 HB3 0.27 -0.09 0.06 -0.04 2.03 2.23 1z98M1 MET 123 HG2 0.24 -0.18 0.08 -0.04 2.63 2.72 1z98M1 MET 123 HG3 0.19 0.52 0.14 -0.04 2.56 3.38 1z98M1 MET 123 HE3 0.15 0.02 -0.04 -0.04 2.10 2.19 1z98M1 ILE 124 H 0.15 0.56 -0.20 -0.55 8.25 8.22 1z98M1 ILE 124 HA 0.14 0.01 0.48 -0.75 4.18 4.05 1z98M1 ILE 124 HB 0.10 0.11 0.15 -0.04 1.89 2.22 1z98M1 ILE 124 HG12 0.08 -0.05 0.02 -0.04 1.49 1.50 1z98M1 ILE 124 HG13 0.11 0.12 0.09 -0.04 1.21 1.48 1z98M1 ILE 124 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.85 1z98M1 ILE 124 HD13 0.08 -0.02 -0.06 -0.04 0.88 0.84 1z98M1 ALA 125 H 0.13 0.61 -0.06 -0.55 8.40 8.53 1z98M1 ALA 125 HA 0.15 0.01 0.44 -0.75 4.34 4.18 1z98M1 ALA 125 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 1z98M1 GLN 126 H 0.13 0.62 -0.20 -0.55 8.47 8.48 1z98M1 GLN 126 HA 0.07 0.07 0.29 -0.75 4.36 4.04 1z98M1 GLN 126 HB2 0.14 0.09 0.10 -0.04 2.15 2.44 1z98M1 GLN 126 HB3 0.11 -0.09 -0.11 -0.04 2.02 1.89 1z98M1 GLN 126 HG2 0.04 -0.10 -0.13 -0.04 2.40 2.17 1z98M1 GLN 126 HG3 0.03 0.08 -0.06 -0.04 2.39 2.40 1z98M1 GLN 126 HE21 0.29 0.07 -0.21 -0.04 6.97 7.08 1z98M1 GLN 126 HE22 0.04 -0.09 -0.07 -0.04 7.69 7.53 1z98M1 CYS 127 H 0.19 0.62 -0.11 -0.55 8.50 8.66 1z98M1 CYS 127 HA 0.28 -0.03 0.49 -0.75 4.58 4.56 1z98M1 CYS 127 HB2 0.21 0.13 0.21 -0.04 2.97 3.48 1z98M1 CYS 127 HB3 0.37 -0.02 0.03 -0.04 2.97 3.31 1z98M1 LEU 128 H 0.23 0.66 -0.05 -0.55 8.37 8.67 1z98M1 LEU 128 HA 0.25 0.02 0.50 -0.75 4.35 4.36 1z98M1 LEU 128 HB2 0.33 0.09 0.15 -0.04 1.64 2.17 1z98M1 LEU 128 HB3 0.33 -0.04 -0.01 -0.04 1.64 1.88 1z98M1 LEU 128 HG 0.17 0.13 0.09 -0.04 1.64 1.99 1z98M1 LEU 128 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.86 1z98M1 LEU 128 HD23 0.16 -0.02 0.00 -0.04 0.89 1.00 1z98M1 GLY 129 H 0.24 0.65 -0.04 -0.55 8.43 8.74 1z98M1 GLY 129 HA2 -0.68 -0.01 0.53 -0.51 4.01 3.35 1z98M1 GLY 129 HA3 -0.32 0.17 0.39 -0.51 4.01 3.73 1z98M1 ALA 130 H 0.07 0.58 -0.21 -0.55 8.40 8.30 1z98M1 ALA 130 HA 0.01 0.05 0.32 -0.75 4.34 3.97 1z98M1 ALA 130 HB3 0.12 0.02 0.07 -0.04 1.41 1.57 1z98M1 ILE 131 H 0.11 0.47 -0.13 -0.55 8.25 8.15 1z98M1 ILE 131 HA 0.01 0.07 0.49 -0.75 4.18 3.99 1z98M1 ILE 131 HB 0.12 0.11 0.20 -0.04 1.89 2.28 1z98M1 ILE 131 HG12 -0.05 -0.01 0.07 -0.04 1.49 1.46 1z98M1 ILE 131 HG13 0.12 0.01 0.10 -0.04 1.21 1.40 1z98M1 ILE 131 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 1z98M1 ILE 131 HD13 0.27 -0.03 -0.07 -0.04 0.88 1.01 1z98M1 CYS 132 H 0.04 0.55 -0.08 -0.55 8.50 8.46 1z98M1 CYS 132 HA -0.01 0.00 0.44 -0.75 4.58 4.26 1z98M1 CYS 132 HB2 -0.13 0.10 0.17 -0.04 2.97 3.07 1z98M1 CYS 132 HB3 -0.04 -0.06 0.04 -0.04 2.97 2.88 1z98M1 GLY 133 H -0.07 0.52 -0.19 -0.55 8.43 8.14 1z98M1 GLY 133 HA2 -0.06 -0.01 0.34 -0.51 4.01 3.77 1z98M1 GLY 133 HA3 -0.05 0.13 0.39 -0.51 4.01 3.97 1z98M1 VAL 134 H -0.05 0.59 -0.02 -0.55 8.24 8.22 1z98M1 VAL 134 HA -0.05 0.03 0.51 -0.75 4.13 3.86 1z98M1 VAL 134 HB -0.03 0.11 0.04 -0.04 2.12 2.20 1z98M1 VAL 134 HG13 0.07 -0.01 -0.06 -0.04 0.97 0.92 1z98M1 VAL 134 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.84 1z98M1 GLY 135 H -0.07 0.65 -0.13 -0.55 8.43 8.32 1z98M1 GLY 135 HA2 -0.17 0.00 0.40 -0.51 4.01 3.73 1z98M1 GLY 135 HA3 -0.09 0.07 0.30 -0.51 4.01 3.79 1z98M1 LEU 136 H -0.12 0.44 -0.34 -0.55 8.37 7.80 1z98M1 LEU 136 HA -0.28 -0.01 0.45 -0.75 4.35 3.76 1z98M1 LEU 136 HB2 -0.19 0.13 0.14 -0.04 1.64 1.68 1z98M1 LEU 136 HB3 -0.13 0.12 0.09 -0.04 1.64 1.68 1z98M1 LEU 136 HG -1.12 -0.03 -0.02 -0.04 1.64 0.43 1z98M1 LEU 136 HD13 -0.19 -0.01 0.00 -0.04 0.93 0.69 1z98M1 LEU 136 HD23 -0.58 -0.01 -0.03 -0.04 0.89 0.23 1z98M1 VAL 137 H -0.09 0.42 -0.11 -0.55 8.24 7.91 1z98M1 VAL 137 HA -0.07 0.01 0.48 -0.75 4.13 3.79 1z98M1 VAL 137 HB -0.03 0.13 0.08 -0.04 2.12 2.27 1z98M1 VAL 137 HG13 0.06 -0.02 -0.22 -0.04 0.97 0.75 1z98M1 VAL 137 HG23 -0.23 0.05 0.10 -0.04 0.95 0.83 1z98M1 LYS 138 H -0.32 0.60 -0.18 -0.55 8.42 7.96 1z98M1 LYS 138 HA -0.23 -0.00 0.26 -0.75 4.32 3.60 1z98M1 LYS 138 HB2 -1.25 0.02 0.02 -0.04 1.87 0.62 1z98M1 LYS 138 HB3 -0.37 0.10 0.12 -0.04 1.79 1.60 1z98M1 LYS 138 HG2 -0.13 -0.05 -0.18 -0.04 1.46 1.07 1z98M1 LYS 138 HG3 -0.20 -0.04 0.01 -0.04 1.46 1.20 1z98M1 LYS 138 HD2 -0.25 0.10 -0.04 -0.04 1.69 1.46 1z98M1 LYS 138 HD3 -0.17 -0.01 -0.01 -0.04 1.68 1.45 1z98M1 LYS 138 HE2 -0.03 -0.07 -0.03 -0.04 2.99 2.82 1z98M1 LYS 138 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93 1z98M1 ALA 139 H -0.13 0.67 -0.06 -0.55 8.40 8.33 1z98M1 ALA 139 HA 0.03 -0.04 0.37 -0.75 4.34 3.94 1z98M1 ALA 139 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 1z98M1 PHE 140 H 0.12 0.41 -0.53 -0.55 8.34 7.77 1z98M1 PHE 140 HA 0.03 0.04 0.43 -0.75 4.62 4.37 1z98M1 PHE 140 HB2 0.09 0.13 0.11 -0.04 3.15 3.44 1z98M1 PHE 140 HB3 0.07 -0.09 0.02 -0.04 3.06 3.02 1z98M1 PHE 140 HD2 0.13 -0.04 -0.17 -0.04 7.28 7.16 1z98M1 PHE 140 HE2 -0.03 -0.05 -0.04 -0.04 7.38 7.22 1z98M1 PHE 140 HZ -0.10 -0.05 -0.03 -0.04 7.32 7.10 1z98M1 MET 141 H 0.15 0.45 -0.23 -0.55 8.47 8.28 1z98M1 MET 141 HA 0.11 0.05 0.66 -0.75 4.52 4.59 1z98M1 MET 141 HB2 0.12 -0.10 0.11 -0.04 2.15 2.24 1z98M1 MET 141 HB3 0.13 0.08 -0.16 -0.04 2.03 2.04 1z98M1 MET 141 HG2 0.15 0.39 0.01 -0.04 2.63 3.14 1z98M1 MET 141 HG3 0.17 -0.15 0.02 -0.04 2.56 2.56 1z98M1 MET 141 HE3 0.12 -0.01 -0.05 -0.04 2.10 2.13 1z98M1 LYS 142 H 0.09 0.19 0.01 -0.55 8.42 8.16 1z98M1 LYS 142 HA 0.11 0.09 0.31 -0.75 4.32 4.08 1z98M1 LYS 142 HB2 0.05 0.17 0.10 -0.04 1.87 2.14 1z98M1 LYS 142 HB3 0.06 -0.08 0.12 -0.04 1.79 1.85 1z98M1 LYS 142 HG2 0.07 -0.04 -0.20 -0.04 1.46 1.24 1z98M1 LYS 142 HG3 0.04 0.02 0.01 -0.04 1.46 1.49 1z98M1 LYS 142 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1z98M1 LYS 142 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1z98M1 LYS 142 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1z98M1 LYS 142 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1z98M1 GLY 143 H 0.08 0.09 -0.06 -0.55 8.43 8.00 1z98M1 GLY 143 HA2 0.05 0.04 0.34 -0.51 4.01 3.94 1z98M1 GLY 143 HA3 0.05 0.05 0.29 -0.51 4.01 3.89 1z98M1 PRO 144 HA 0.21 0.05 0.50 -0.51 4.44 4.69 1z98M1 PRO 144 HB2 0.17 0.10 -0.03 -0.04 2.28 2.48 1z98M1 PRO 144 HB3 0.26 0.05 0.04 -0.04 2.02 2.34 1z98M1 PRO 144 HG2 0.11 0.06 0.02 -0.04 2.03 2.18 1z98M1 PRO 144 HG3 0.14 0.04 0.03 -0.04 2.03 2.20 1z98M1 PRO 144 HD2 0.12 0.08 -0.30 -0.04 3.68 3.54 1z98M1 PRO 144 HD3 0.09 0.04 0.07 -0.04 3.65 3.81 1z98M1 TYR 145 H 0.23 0.66 -0.22 -0.55 8.29 8.41 1z98M1 TYR 145 HA 0.06 -0.05 0.25 -0.75 4.56 4.07 1z98M1 TYR 145 HB2 0.04 0.06 -0.08 -0.04 3.06 3.04 1z98M1 TYR 145 HB3 0.06 0.12 0.12 -0.04 2.98 3.24 1z98M1 TYR 145 HD2 0.05 0.02 -0.23 -0.04 7.15 6.95 1z98M1 TYR 145 HE2 0.11 0.06 -0.14 -0.04 6.85 6.84 1z98M1 ASN 146 H 0.24 0.56 -0.03 -0.55 8.53 8.76 1z98M1 ASN 146 HA 0.32 0.03 0.45 -0.75 4.76 4.82 1z98M1 ASN 146 HB2 0.09 0.04 0.13 -0.04 2.88 3.10 1z98M1 ASN 146 HB3 0.07 -0.04 0.00 -0.04 2.79 2.78 1z98M1 ASN 146 HD21 0.11 -0.03 0.01 -0.04 7.03 7.07 1z98M1 ASN 146 HD22 0.10 -0.03 0.00 -0.04 7.74 7.77 1z98M1 GLN 147 H -0.06 0.60 -0.05 -0.55 8.47 8.42 1z98M1 GLN 147 HA -0.20 -0.01 0.41 -0.75 4.36 3.81 1z98M1 GLN 147 HB2 -0.27 -0.01 0.11 -0.04 2.15 1.94 1z98M1 GLN 147 HB3 -0.67 0.01 0.12 -0.04 2.02 1.45 1z98M1 GLN 147 HG2 -1.52 0.03 -0.20 -0.04 2.40 0.67 1z98M1 GLN 147 HG3 -0.44 -0.05 0.07 -0.04 2.39 1.93 1z98M1 GLN 147 HE21 -0.07 -0.02 -0.02 -0.04 6.97 6.81 1z98M1 GLN 147 HE22 -0.26 -0.01 -0.02 -0.04 7.69 7.36 1z98M1 PHE 148 H -0.10 0.60 -0.27 -0.55 8.34 8.03 1z98M1 PHE 148 HA -0.07 0.20 0.81 -0.75 4.62 4.81 1z98M1 PHE 148 HB2 -0.10 0.08 0.08 -0.04 3.15 3.17 1z98M1 PHE 148 HB3 -0.09 -0.06 0.13 -0.04 3.06 3.00 1z98M1 PHE 148 HD2 -0.04 0.02 -0.01 -0.04 7.28 7.21 1z98M1 PHE 148 HE2 -0.02 -0.05 -0.04 -0.04 7.38 7.23 1z98M1 PHE 148 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.20 1z98M1 GLY 149 H -0.15 0.38 -0.36 -0.55 8.43 7.76 1z98M1 GLY 149 HA2 -0.53 0.02 0.24 -0.51 4.01 3.22 1z98M1 GLY 149 HA3 -0.34 0.10 0.31 -0.51 4.01 3.57 1z98M1 GLY 150 H -0.63 0.36 -0.16 -0.55 8.43 7.45 1z98M1 GLY 150 HA2 -1.92 0.09 0.24 -0.51 4.01 1.91 1z98M1 GLY 150 HA3 -1.11 0.03 0.07 -0.51 4.01 2.48 1z98M1 GLY 151 H -0.40 0.15 -0.40 -0.55 8.43 7.23 1z98M1 GLY 151 HA2 -0.16 0.01 0.23 -0.51 4.01 3.58 1z98M1 GLY 151 HA3 -0.13 0.01 0.48 -0.51 4.01 3.85 1z98M1 ALA 152 H -0.45 0.37 -0.20 -0.55 8.40 7.57 1z98M1 ALA 152 HA -0.25 -0.01 0.32 -0.75 4.34 3.65 1z98M1 ALA 152 HB3 -0.31 0.02 -0.08 -0.04 1.41 1.00 1z98M1 ASN 153 H -0.39 0.05 0.16 -0.55 8.53 7.80 1z98M1 ASN 153 HA -0.40 0.31 0.87 -0.75 4.76 4.78 1z98M1 ASN 153 HB2 -1.34 -0.13 0.08 -0.04 2.88 1.45 1z98M1 ASN 153 HB3 -1.85 -0.04 -0.04 -0.04 2.79 0.83 1z98M1 ASN 153 HD21 -0.36 0.40 -0.47 -0.04 7.03 6.57 1z98M1 ASN 153 HD22 -0.40 0.28 -0.11 -0.04 7.74 7.47 1z98M1 SER 154 H -0.15 0.50 0.17 -0.55 8.46 8.43 1z98M1 SER 154 HA 0.25 -0.01 0.16 -0.75 4.49 4.14 1z98M1 SER 154 HB2 0.07 -0.09 0.06 -0.04 3.95 3.94 1z98M1 SER 154 HB3 0.01 0.08 -0.01 -0.04 3.93 3.97 1z98M1 VAL 155 H 0.08 0.08 0.09 -0.55 8.24 7.94 1z98M1 VAL 155 HA 0.02 0.11 0.54 -0.75 4.13 4.05 1z98M1 VAL 155 HB 0.05 -0.01 0.08 -0.04 2.12 2.21 1z98M1 VAL 155 HG13 0.05 0.02 -0.19 -0.04 0.97 0.81 1z98M1 VAL 155 HG23 -0.04 -0.04 0.02 -0.04 0.95 0.84 1z98M1 ALA 156 H -0.03 0.57 0.34 -0.55 8.40 8.75 1z98M1 ALA 156 HA 0.06 0.03 0.46 -0.75 4.34 4.13 1z98M1 ALA 156 HB3 0.07 -0.01 0.09 -0.04 1.41 1.53 1z98M1 LEU 157 H 0.08 0.11 0.16 -0.55 8.37 8.17 1z98M1 LEU 157 HA 0.07 0.00 0.60 -0.75 4.35 4.26 1z98M1 LEU 157 HB2 0.05 0.01 0.19 -0.04 1.64 1.85 1z98M1 LEU 157 HB3 0.02 0.02 0.00 -0.04 1.64 1.64 1z98M1 LEU 157 HG 0.03 -0.03 0.10 -0.04 1.64 1.70 1z98M1 LEU 157 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 1z98M1 LEU 157 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1z98M1 GLY 158 H 0.01 0.14 0.22 -0.55 8.43 8.26 1z98M1 GLY 158 HA2 -0.11 -0.04 0.31 -0.51 4.01 3.66 1z98M1 GLY 158 HA3 -0.25 0.19 0.67 -0.51 4.01 4.11 1z98M1 TYR 159 H 0.14 0.46 0.01 -0.55 8.29 8.35 1z98M1 TYR 159 HA -0.00 0.10 0.88 -0.75 4.56 4.79 1z98M1 TYR 159 HB2 -0.01 0.09 0.03 -0.04 3.06 3.13 1z98M1 TYR 159 HB3 -0.01 -0.13 0.08 -0.04 2.98 2.87 1z98M1 TYR 159 HD2 -0.01 0.04 -0.15 -0.04 7.15 6.98 1z98M1 TYR 159 HE2 -0.02 0.06 -0.06 -0.04 6.85 6.79 1z98M1 ASN 160 H 0.10 0.07 0.16 -0.55 8.53 8.31 1z98M1 ASN 160 HA 0.07 0.31 0.92 -0.75 4.76 5.30 1z98M1 ASN 160 HB2 0.06 -0.07 0.20 -0.04 2.88 3.03 1z98M1 ASN 160 HB3 0.04 0.14 0.07 -0.04 2.79 3.00 1z98M1 ASN 160 HD21 0.03 0.05 0.04 -0.04 7.03 7.11 1z98M1 ASN 160 HD22 0.03 0.10 0.03 -0.04 7.74 7.86 1z98M1 LYS 161 H 0.08 0.22 0.18 -0.55 8.42 8.34 1z98M1 LYS 161 HA -0.02 0.11 0.34 -0.75 4.32 4.00 1z98M1 LYS 161 HB2 0.20 0.02 0.11 -0.04 1.87 2.15 1z98M1 LYS 161 HB3 0.16 0.03 0.12 -0.04 1.79 2.06 1z98M1 LYS 161 HG2 0.09 -0.01 0.08 -0.04 1.46 1.58 1z98M1 LYS 161 HG3 0.14 0.03 0.11 -0.04 1.46 1.71 1z98M1 LYS 161 HD2 0.36 0.03 0.05 -0.04 1.69 2.09 1z98M1 LYS 161 HD3 0.12 -0.02 0.06 -0.04 1.68 1.80 1z98M1 LYS 161 HE2 0.15 0.01 0.03 -0.04 2.99 3.13 1z98M1 LYS 161 HE3 0.19 0.07 -0.01 -0.04 2.99 3.19 1z98M1 GLY 162 H 0.07 0.08 -0.15 -0.55 8.43 7.88 1z98M1 GLY 162 HA2 0.07 0.11 0.44 -0.51 4.01 4.12 1z98M1 GLY 162 HA3 0.05 0.10 0.28 -0.51 4.01 3.93 1z98M1 THR 163 H 0.04 0.08 -0.13 -0.55 8.28 7.71 1z98M1 THR 163 HA 0.02 0.09 0.48 -0.75 4.39 4.22 1z98M1 THR 163 HB 0.10 0.08 0.17 -0.04 4.32 4.63 1z98M1 THR 163 HG23 0.14 0.03 -0.07 -0.04 1.22 1.28 1z98M1 ALA 164 H -0.02 0.46 -0.11 -0.55 8.40 8.18 1z98M1 ALA 164 HA -0.13 0.04 0.33 -0.75 4.34 3.83 1z98M1 ALA 164 HB3 -0.17 0.05 0.04 -0.04 1.41 1.28 1z98M1 LEU 165 H -0.14 0.51 -0.20 -0.55 8.37 7.99 1z98M1 LEU 165 HA -0.26 -0.02 0.42 -0.75 4.35 3.74 1z98M1 LEU 165 HB2 -0.24 0.01 0.15 -0.04 1.64 1.52 1z98M1 LEU 165 HB3 -0.03 0.11 0.21 -0.04 1.64 1.89 1z98M1 LEU 165 HG 0.00 0.01 -0.19 -0.04 1.64 1.42 1z98M1 LEU 165 HD13 -0.10 -0.02 0.05 -0.04 0.93 0.81 1z98M1 LEU 165 HD23 0.21 0.00 -0.02 -0.04 0.89 1.04 1z98M1 GLY 166 H -0.04 0.64 -0.03 -0.55 8.43 8.46 1z98M1 GLY 166 HA2 -0.02 0.00 0.50 -0.51 4.01 3.98 1z98M1 GLY 166 HA3 -0.02 0.08 0.34 -0.51 4.01 3.90 1z98M1 ALA 167 H -0.06 0.63 -0.14 -0.55 8.40 8.28 1z98M1 ALA 167 HA -0.05 0.03 0.45 -0.75 4.34 4.02 1z98M1 ALA 167 HB3 -0.09 0.03 0.09 -0.04 1.41 1.39 1z98M1 GLU 168 H -0.09 0.55 -0.13 -0.55 8.60 8.38 1z98M1 GLU 168 HA -0.03 -0.02 0.50 -0.75 4.29 3.98 1z98M1 GLU 168 HB2 -0.15 0.16 0.15 -0.04 2.09 2.21 1z98M1 GLU 168 HB3 -0.06 -0.10 -0.05 -0.04 1.99 1.74 1z98M1 GLU 168 HG2 -0.10 0.15 0.01 -0.04 2.34 2.37 1z98M1 GLU 168 HG3 -0.32 0.01 -0.12 -0.04 2.34 1.87 1z98M1 ILE 169 H -0.02 0.57 -0.07 -0.55 8.25 8.18 1z98M1 ILE 169 HA 0.07 0.10 0.55 -0.75 4.18 4.15 1z98M1 ILE 169 HB 0.00 0.11 0.23 -0.04 1.89 2.19 1z98M1 ILE 169 HG12 0.07 -0.01 0.15 -0.04 1.49 1.66 1z98M1 ILE 169 HG13 0.01 0.12 0.18 -0.04 1.21 1.48 1z98M1 ILE 169 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.74 1z98M1 ILE 169 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.80 1z98M1 ILE 170 H -0.00 0.63 -0.04 -0.55 8.25 8.30 1z98M1 ILE 170 HA 0.05 0.05 0.42 -0.75 4.18 3.95 1z98M1 ILE 170 HB -0.05 -0.00 0.10 -0.04 1.89 1.90 1z98M1 ILE 170 HG12 -0.03 -0.04 0.07 -0.04 1.49 1.46 1z98M1 ILE 170 HG13 -0.06 0.01 0.01 -0.04 1.21 1.12 1z98M1 ILE 170 HG23 -0.02 0.11 0.11 -0.04 0.93 1.09 1z98M1 ILE 170 HD13 0.02 0.01 -0.23 -0.04 0.88 0.63 1z98M1 GLY 171 H 0.01 0.51 -0.16 -0.55 8.43 8.23 1z98M1 GLY 171 HA2 0.02 0.04 0.39 -0.51 4.01 3.95 1z98M1 GLY 171 HA3 -0.02 0.07 0.32 -0.51 4.01 3.87 1z98M1 THR 172 H 0.06 0.51 -0.26 -0.55 8.28 8.04 1z98M1 THR 172 HA 0.06 0.05 0.50 -0.75 4.39 4.23 1z98M1 THR 172 HB 0.11 0.06 0.15 -0.04 4.32 4.60 1z98M1 THR 172 HG23 0.10 0.01 0.02 -0.04 1.22 1.30 1z98M1 PHE 173 H 0.22 0.60 -0.14 -0.55 8.34 8.46 1z98M1 PHE 173 HA 0.09 0.07 0.48 -0.75 4.62 4.50 1z98M1 PHE 173 HB2 0.02 0.01 0.18 -0.04 3.15 3.32 1z98M1 PHE 173 HB3 0.00 0.14 0.21 -0.04 3.06 3.37 1z98M1 PHE 173 HD2 -0.01 0.03 -0.10 -0.04 7.28 7.16 1z98M1 PHE 173 HE2 -0.25 0.05 -0.25 -0.04 7.38 6.88 1z98M1 PHE 173 HZ -1.01 0.02 -0.04 -0.04 7.32 6.25 1z98M1 VAL 174 H 0.22 0.60 -0.13 -0.55 8.24 8.38 1z98M1 VAL 174 HA 0.18 -0.00 0.36 -0.75 4.13 3.92 1z98M1 VAL 174 HB 0.08 0.16 0.18 -0.04 2.12 2.49 1z98M1 VAL 174 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.89 1z98M1 VAL 174 HG23 0.14 0.04 0.03 -0.04 0.95 1.12 1z98M1 LEU 175 H 0.05 0.39 -0.19 -0.55 8.37 8.07 1z98M1 LEU 175 HA 0.02 0.01 0.37 -0.75 4.35 3.99 1z98M1 LEU 175 HB2 0.04 -0.01 0.06 -0.04 1.64 1.69 1z98M1 LEU 175 HB3 0.03 0.07 0.20 -0.04 1.64 1.90 1z98M1 LEU 175 HG -0.01 -0.02 -0.24 -0.04 1.64 1.33 1z98M1 LEU 175 HD13 0.01 -0.01 0.02 -0.04 0.93 0.92 1z98M1 LEU 175 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 1z98M1 VAL 176 H -0.01 0.66 -0.09 -0.55 8.24 8.26 1z98M1 VAL 176 HA -0.08 0.01 0.29 -0.75 4.13 3.59 1z98M1 VAL 176 HB 0.02 0.08 0.11 -0.04 2.12 2.29 1z98M1 VAL 176 HG13 0.04 -0.01 0.02 -0.04 0.97 0.98 1z98M1 VAL 176 HG23 0.01 0.00 -0.06 -0.04 0.95 0.86 1z98M1 TYR 177 H -0.11 0.77 -0.04 -0.55 8.29 8.36 1z98M1 TYR 177 HA -0.01 0.02 0.47 -0.75 4.56 4.28 1z98M1 TYR 177 HB2 -0.88 -0.05 0.09 -0.04 3.06 2.19 1z98M1 TYR 177 HB3 -0.25 0.12 0.12 -0.04 2.98 2.93 1z98M1 TYR 177 HD2 0.09 -0.00 0.02 -0.04 7.15 7.22 1z98M1 TYR 177 HE2 0.18 -0.00 -0.04 -0.04 6.85 6.95 1z98M1 THR 178 H -0.04 0.51 -0.25 -0.55 8.28 7.95 1z98M1 THR 178 HA -0.25 0.00 0.41 -0.75 4.39 3.80 1z98M1 THR 178 HB -0.03 0.11 0.11 -0.04 4.32 4.46 1z98M1 THR 178 HG23 -0.02 0.01 -0.25 -0.04 1.22 0.92 1z98M1 VAL 179 H -0.07 0.51 -0.09 -0.55 8.24 8.04 1z98M1 VAL 179 HA -0.08 -0.00 0.38 -0.75 4.13 3.67 1z98M1 VAL 179 HB -0.24 0.05 0.15 -0.04 2.12 2.04 1z98M1 VAL 179 HG13 -0.32 -0.00 -0.18 -0.04 0.97 0.42 1z98M1 VAL 179 HG23 -0.09 0.02 0.01 -0.04 0.95 0.85 1z98M1 PHE 180 H -0.05 0.54 -0.12 -0.55 8.34 8.16 1z98M1 PHE 180 HA -0.18 0.04 0.42 -0.75 4.62 4.14 1z98M1 PHE 180 HB2 -0.06 0.08 0.15 -0.04 3.15 3.28 1z98M1 PHE 180 HB3 -0.26 -0.01 -0.04 -0.04 3.06 2.71 1z98M1 PHE 180 HD2 -0.43 0.07 -0.07 -0.04 7.28 6.81 1z98M1 PHE 180 HE2 -0.16 -0.02 -0.08 -0.04 7.38 7.08 1z98M1 PHE 180 HZ -0.13 0.13 -0.10 -0.04 7.32 7.17 1z98M1 SER 181 H -0.00 0.37 -0.23 -0.55 8.46 8.05 1z98M1 SER 181 HA 0.08 0.14 0.65 -0.75 4.49 4.60 1z98M1 SER 181 HB2 -0.11 0.01 0.05 -0.04 3.95 3.86 1z98M1 SER 181 HB3 -0.04 -0.10 0.11 -0.04 3.93 3.86 1z98M1 ALA 182 H -0.03 0.39 -0.29 -0.55 8.40 7.93 1z98M1 ALA 182 HA 0.01 0.04 0.63 -0.75 4.34 4.26 1z98M1 ALA 182 HB3 -0.00 -0.06 0.17 -0.04 1.41 1.47 1z98M1 THR 183 H 0.02 0.31 -0.36 -0.55 8.28 7.70 1z98M1 THR 183 HA 0.01 0.15 0.61 -0.75 4.39 4.40 1z98M1 THR 183 HB 0.03 -0.02 -0.05 -0.04 4.32 4.25 1z98M1 THR 183 HG23 -0.06 0.02 -0.00 -0.04 1.22 1.13 1z98M1 ASP 184 H 0.03 0.63 0.32 -0.55 8.40 8.84 1z98M1 ASP 184 HA 0.03 0.16 0.84 -0.75 4.63 4.91 1z98M1 ASP 184 HB2 0.02 0.03 0.03 -0.04 2.71 2.75 1z98M1 ASP 184 HB3 0.03 0.08 0.28 -0.04 2.70 3.04 1z98M1 PRO 185 HA 0.04 0.17 0.25 -0.51 4.44 4.39 1z98M1 PRO 185 HB2 0.03 -0.14 0.00 -0.04 2.28 2.13 1z98M1 PRO 185 HB3 0.04 0.53 0.24 -0.04 2.02 2.79 1z98M1 PRO 185 HG2 0.02 -0.09 0.05 -0.04 2.03 1.98 1z98M1 PRO 185 HG3 0.03 -0.03 -0.02 -0.04 2.03 1.97 1z98M1 PRO 185 HD2 0.03 -0.06 0.24 -0.04 3.68 3.85 1z98M1 PRO 185 HD3 0.03 0.43 0.28 -0.04 3.65 4.36 1z98M1 LYS 186 H 0.03 -0.01 -0.29 -0.55 8.42 7.59 1z98M1 LYS 186 HA 0.03 0.23 0.87 -0.75 4.32 4.70 1z98M1 LYS 186 HB2 0.02 -0.02 -0.02 -0.04 1.87 1.81 1z98M1 LYS 186 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 1z98M1 LYS 186 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.39 1z98M1 LYS 186 HG3 0.02 -0.00 -0.23 -0.04 1.46 1.20 1z98M1 LYS 186 HD2 0.02 0.03 -0.01 -0.04 1.69 1.68 1z98M1 LYS 186 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1z98M1 LYS 186 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1z98M1 LYS 186 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1z98M1 ARG 187 H 0.03 0.15 -0.08 -0.55 8.46 8.01 1z98M1 ARG 187 HA 0.03 0.18 0.99 -0.75 4.34 4.78 1z98M1 ARG 187 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 1z98M1 ARG 187 HB3 0.01 0.04 0.01 -0.04 1.80 1.82 1z98M1 ARG 187 HG2 0.02 0.09 -0.17 -0.04 1.67 1.56 1z98M1 ARG 187 HG3 0.02 -0.10 -0.19 -0.04 1.67 1.36 1z98M1 ARG 187 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1z98M1 ARG 187 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 1z98M1 SER 188 H 0.02 0.17 0.14 -0.55 8.46 8.25 1z98M1 SER 188 HA 0.03 0.16 0.72 -0.75 4.49 4.65 1z98M1 SER 188 HB2 0.02 -0.05 -0.05 -0.04 3.95 3.82 1z98M1 SER 188 HB3 0.02 0.02 -0.26 -0.04 3.93 3.66 1z98M1 ALA 189 H 0.02 0.60 0.03 -0.55 8.40 8.52 1z98M1 ALA 189 HA 0.00 0.06 0.41 -0.75 4.34 4.05 1z98M1 ALA 189 HB3 0.02 0.02 -0.35 -0.04 1.41 1.06 1z98M1 ARG 190 H 0.02 0.61 0.26 -0.55 8.46 8.80 1z98M1 ARG 190 HA 0.03 -0.06 0.42 -0.75 4.34 3.98 1z98M1 ARG 190 HB2 0.06 0.07 0.24 -0.04 1.90 2.24 1z98M1 ARG 190 HB3 0.08 0.05 0.24 -0.04 1.80 2.13 1z98M1 ARG 190 HG2 0.15 -0.02 -0.14 -0.04 1.67 1.63 1z98M1 ARG 190 HG3 0.14 -0.03 0.06 -0.04 1.67 1.80 1z98M1 ARG 190 HD2 0.16 0.08 0.05 -0.04 3.22 3.46 1z98M1 ARG 190 HD3 0.47 -0.10 -0.03 -0.04 3.22 3.53 1z98M1 ASP 191 H 0.02 0.10 0.21 -0.55 8.40 8.18 1z98M1 ASP 191 HA -0.01 -0.02 0.38 -0.75 4.63 4.22 1z98M1 ASP 191 HB2 0.13 0.13 -0.16 -0.04 2.71 2.77 1z98M1 ASP 191 HB3 0.07 -0.05 0.25 -0.04 2.70 2.92 1z98M1 SER 192 H -0.06 0.48 -0.16 -0.55 8.46 8.17 1z98M1 SER 192 HA -0.13 0.01 0.73 -0.75 4.49 4.36 1z98M1 SER 192 HB2 -0.03 -0.18 0.12 -0.04 3.95 3.82 1z98M1 SER 192 HB3 -0.01 0.16 -0.23 -0.04 3.93 3.81 1z98M1 HIS 193 H -0.01 0.08 0.07 -0.55 8.41 8.01 1z98M1 HIS 193 HA 0.01 0.25 0.83 -0.75 4.63 4.97 1z98M1 HIS 193 HB2 -0.01 -0.05 0.04 -0.04 3.26 3.20 1z98M1 HIS 193 HB3 0.00 0.11 0.17 -0.04 3.20 3.43 1z98M1 HIS 193 HD2 -0.02 -0.11 -0.06 -0.04 6.97 6.74 1z98M1 HIS 193 HE1 0.00 0.00 -0.05 -0.04 7.75 7.66 1z98M1 VAL 194 H 0.03 -0.02 -0.14 -0.55 8.24 7.56 1z98M1 VAL 194 HA 0.07 0.32 0.72 -0.75 4.13 4.49 1z98M1 VAL 194 HB 0.06 -0.07 0.04 -0.04 2.12 2.10 1z98M1 VAL 194 HG13 0.15 0.07 -0.06 -0.04 0.97 1.09 1z98M1 VAL 194 HG23 0.00 -0.03 0.05 -0.04 0.95 0.93 1z98M1 PRO 195 HA 0.05 0.13 0.32 -0.51 4.44 4.42 1z98M1 PRO 195 HB2 0.03 0.07 0.03 -0.04 2.28 2.37 1z98M1 PRO 195 HB3 0.04 0.13 0.08 -0.04 2.02 2.24 1z98M1 PRO 195 HG2 0.01 -0.03 0.02 -0.04 2.03 1.99 1z98M1 PRO 195 HG3 0.03 0.06 0.05 -0.04 2.03 2.12 1z98M1 PRO 195 HD2 0.07 -0.04 0.17 -0.04 3.68 3.84 1z98M1 PRO 195 HD3 0.06 0.25 0.27 -0.04 3.65 4.19 1z98M1 ILE 196 H 0.03 0.60 0.32 -0.55 8.25 8.65 1z98M1 ILE 196 HA 0.01 0.07 0.59 -0.75 4.18 4.10 1z98M1 ILE 196 HB 0.02 0.00 0.03 -0.04 1.89 1.90 1z98M1 ILE 196 HG12 0.01 -0.01 -0.65 -0.04 1.49 0.80 1z98M1 ILE 196 HG13 0.00 -0.08 -0.23 -0.04 1.21 0.86 1z98M1 ILE 196 HG23 -0.00 -0.03 -0.22 -0.04 0.93 0.65 1z98M1 ILE 196 HD13 -0.01 0.04 -0.36 -0.04 0.88 0.51 1z98M1 LEU 197 H 0.01 0.11 0.11 -0.55 8.37 8.06 1z98M1 LEU 197 HA 0.01 0.41 0.85 -0.75 4.35 4.87 1z98M1 LEU 197 HB2 0.03 -0.09 -0.01 -0.04 1.64 1.52 1z98M1 LEU 197 HB3 0.01 0.01 -0.10 -0.04 1.64 1.52 1z98M1 LEU 197 HG 0.05 0.14 -0.13 -0.04 1.64 1.66 1z98M1 LEU 197 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1z98M1 LEU 197 HD23 -0.04 0.03 -0.24 -0.04 0.89 0.60 1z98M1 ALA 198 H 0.03 0.70 0.25 -0.55 8.40 8.83 1z98M1 ALA 198 HA 0.08 0.05 0.59 -0.75 4.34 4.30 1z98M1 ALA 198 HB3 0.05 -0.00 0.11 -0.04 1.41 1.53 1z98M1 PRO 199 HA 0.16 0.12 0.37 -0.51 4.44 4.58 1z98M1 PRO 199 HB2 0.31 0.11 0.10 -0.04 2.28 2.75 1z98M1 PRO 199 HB3 0.12 0.00 -0.06 -0.04 2.02 2.05 1z98M1 PRO 199 HG2 0.47 -0.05 0.12 -0.04 2.03 2.53 1z98M1 PRO 199 HG3 0.29 0.05 0.11 -0.04 2.03 2.44 1z98M1 PRO 199 HD2 0.19 0.03 0.25 -0.04 3.68 4.11 1z98M1 PRO 199 HD3 0.11 0.37 0.33 -0.04 3.65 4.42 1z98M1 LEU 200 H 0.25 0.17 -0.03 -0.55 8.37 8.21 1z98M1 LEU 200 HA -0.01 0.02 0.39 -0.75 4.35 3.99 1z98M1 LEU 200 HB2 -0.08 -0.00 0.10 -0.04 1.64 1.61 1z98M1 LEU 200 HB3 -0.00 0.15 0.09 -0.04 1.64 1.83 1z98M1 LEU 200 HG -0.09 -0.01 -0.18 -0.04 1.64 1.32 1z98M1 LEU 200 HD13 -0.45 -0.01 0.02 -0.04 0.93 0.45 1z98M1 LEU 200 HD23 -0.15 -0.00 -0.02 -0.04 0.89 0.68 1z98M1 PRO 201 HA 0.07 0.01 0.43 -0.51 4.44 4.44 1z98M1 PRO 201 HB2 0.02 0.13 -0.11 -0.04 2.28 2.28 1z98M1 PRO 201 HB3 -0.00 0.02 0.02 -0.04 2.02 2.02 1z98M1 PRO 201 HG2 0.02 0.14 -0.03 -0.04 2.03 2.13 1z98M1 PRO 201 HG3 0.00 0.06 -0.01 -0.04 2.03 2.04 1z98M1 PRO 201 HD2 0.09 0.11 -0.36 -0.04 3.68 3.48 1z98M1 PRO 201 HD3 0.04 0.14 0.05 -0.04 3.65 3.84 1z98M1 ILE 202 H 0.10 0.30 -0.36 -0.55 8.25 7.73 1z98M1 ILE 202 HA 0.06 0.04 0.44 -0.75 4.18 3.96 1z98M1 ILE 202 HB 0.08 0.09 0.06 -0.04 1.89 2.08 1z98M1 ILE 202 HG12 -0.01 -0.05 -0.13 -0.04 1.49 1.26 1z98M1 ILE 202 HG13 0.03 0.02 -0.05 -0.04 1.21 1.16 1z98M1 ILE 202 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1z98M1 ILE 202 HD13 0.01 0.02 -0.09 -0.04 0.88 0.78 1z98M1 GLY 203 H 0.19 0.68 -0.00 -0.55 8.43 8.75 1z98M1 GLY 203 HA2 0.13 0.01 0.58 -0.51 4.01 4.23 1z98M1 GLY 203 HA3 0.22 0.04 0.35 -0.51 4.01 4.11 1z98M1 PHE 204 H 0.32 0.65 -0.12 -0.55 8.34 8.64 1z98M1 PHE 204 HA 0.15 -0.04 0.50 -0.75 4.62 4.48 1z98M1 PHE 204 HB2 0.03 0.15 0.15 -0.04 3.15 3.43 1z98M1 PHE 204 HB3 0.03 -0.00 -0.04 -0.04 3.06 3.01 1z98M1 PHE 204 HD2 0.03 0.05 -0.00 -0.04 7.28 7.31 1z98M1 PHE 204 HE2 0.14 -0.01 -0.03 -0.04 7.38 7.44 1z98M1 PHE 204 HZ 0.34 -0.01 -0.02 -0.04 7.32 7.59 1z98M1 ALA 205 H 0.15 0.55 -0.19 -0.55 8.40 8.37 1z98M1 ALA 205 HA 0.07 -0.02 0.36 -0.75 4.34 3.99 1z98M1 ALA 205 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 1z98M1 VAL 206 H 0.10 0.52 -0.18 -0.55 8.24 8.13 1z98M1 VAL 206 HA 0.13 -0.02 0.37 -0.75 4.13 3.85 1z98M1 VAL 206 HB 0.12 0.14 0.21 -0.04 2.12 2.55 1z98M1 VAL 206 HG13 0.28 -0.00 -0.25 -0.04 0.97 0.95 1z98M1 VAL 206 HG23 0.08 0.03 0.03 -0.04 0.95 1.05 1z98M1 PHE 207 H 0.11 0.65 -0.01 -0.55 8.34 8.53 1z98M1 PHE 207 HA -0.20 0.08 0.45 -0.75 4.62 4.19 1z98M1 PHE 207 HB2 -0.48 -0.04 0.12 -0.04 3.15 2.71 1z98M1 PHE 207 HB3 -0.54 0.16 0.21 -0.04 3.06 2.85 1z98M1 PHE 207 HD2 -1.01 0.02 -0.12 -0.04 7.28 6.13 1z98M1 PHE 207 HE2 -0.82 -0.00 -0.05 -0.04 7.38 6.47 1z98M1 PHE 207 HZ -0.94 -0.02 -0.04 -0.04 7.32 6.29 1z98M1 MET 208 H -0.09 0.74 -0.07 -0.55 8.47 8.50 1z98M1 MET 208 HA -0.42 -0.05 0.32 -0.75 4.52 3.61 1z98M1 MET 208 HB2 -0.03 0.15 0.18 -0.04 2.15 2.41 1z98M1 MET 208 HB3 -0.09 -0.07 -0.01 -0.04 2.03 1.81 1z98M1 MET 208 HG2 0.01 0.24 0.04 -0.04 2.63 2.88 1z98M1 MET 208 HG3 0.02 -0.04 -0.03 -0.04 2.56 2.47 1z98M1 MET 208 HE3 -0.80 -0.03 -0.09 -0.04 2.10 1.14 1z98M1 VAL 209 H -0.02 0.70 -0.12 -0.55 8.24 8.25 1z98M1 VAL 209 HA -0.07 -0.03 0.42 -0.75 4.13 3.69 1z98M1 VAL 209 HB -0.01 0.12 0.12 -0.04 2.12 2.30 1z98M1 VAL 209 HG13 -0.11 -0.05 -0.06 -0.04 0.97 0.71 1z98M1 VAL 209 HG23 0.01 0.07 0.08 -0.04 0.95 1.07 1z98M1 HIS 210 H 0.10 0.69 -0.12 -0.55 8.41 8.54 1z98M1 HIS 210 HA -0.14 -0.07 0.49 -0.75 4.63 4.15 1z98M1 HIS 210 HB2 -0.03 0.20 0.25 -0.04 3.26 3.64 1z98M1 HIS 210 HB3 -0.09 -0.08 0.04 -0.04 3.20 3.02 1z98M1 HIS 210 HD2 -0.49 0.06 0.05 -0.04 6.97 6.54 1z98M1 HIS 210 HE1 -0.05 -0.02 -0.11 -0.04 7.75 7.53 1z98M1 LEU 211 H -0.16 0.50 -0.16 -0.55 8.37 8.01 1z98M1 LEU 211 HA -0.11 -0.01 0.31 -0.75 4.35 3.79 1z98M1 LEU 211 HB2 -0.26 0.16 0.14 -0.04 1.64 1.64 1z98M1 LEU 211 HB3 -0.20 -0.06 0.05 -0.04 1.64 1.39 1z98M1 LEU 211 HG -0.63 0.18 0.01 -0.04 1.64 1.16 1z98M1 LEU 211 HD13 -0.77 -0.02 -0.03 -0.04 0.93 0.06 1z98M1 LEU 211 HD23 -0.19 -0.02 -0.00 -0.04 0.89 0.64 1z98M1 ALA 212 H -0.12 0.33 -0.37 -0.55 8.40 7.69 1z98M1 ALA 212 HA -0.07 0.09 0.53 -0.75 4.34 4.13 1z98M1 ALA 212 HB3 -0.08 0.01 0.06 -0.04 1.41 1.36 1z98M1 THR 213 H -0.14 0.33 -0.05 -0.55 8.28 7.87 1z98M1 THR 213 HA -0.14 0.10 0.54 -0.75 4.39 4.13 1z98M1 THR 213 HB -0.24 0.10 -0.01 -0.04 4.32 4.13 1z98M1 THR 213 HG23 -0.15 -0.08 -0.02 -0.04 1.22 0.93 1z98M1 ILE 214 H -0.13 0.57 0.02 -0.55 8.25 8.16 1z98M1 ILE 214 HA -0.16 -0.02 0.13 -0.75 4.18 3.38 1z98M1 ILE 214 HB -0.07 0.12 0.07 -0.04 1.89 1.97 1z98M1 ILE 214 HG12 -0.06 0.14 0.05 -0.04 1.49 1.58 1z98M1 ILE 214 HG13 -0.04 -0.00 0.10 -0.04 1.21 1.23 1z98M1 ILE 214 HG23 -0.06 -0.02 -0.15 -0.04 0.93 0.66 1z98M1 ILE 214 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 1z98M1 PRO 215 HA -0.04 0.10 0.44 -0.51 4.44 4.42 1z98M1 PRO 215 HB2 0.01 0.03 -0.10 -0.04 2.28 2.18 1z98M1 PRO 215 HB3 0.04 0.00 0.05 -0.04 2.02 2.07 1z98M1 PRO 215 HG2 -0.02 0.09 -0.02 -0.04 2.03 2.04 1z98M1 PRO 215 HG3 -0.02 -0.00 -0.01 -0.04 2.03 1.95 1z98M1 PRO 215 HD2 -0.09 0.19 -0.46 -0.04 3.68 3.28 1z98M1 PRO 215 HD3 -0.07 0.14 -0.10 -0.04 3.65 3.59 1z98M1 ILE 216 H -0.22 0.30 -0.42 -0.55 8.25 7.36 1z98M1 ILE 216 HA -1.12 0.11 0.59 -0.75 4.18 3.00 1z98M1 ILE 216 HB -0.28 -0.01 0.13 -0.04 1.89 1.69 1z98M1 ILE 216 HG12 -0.44 0.00 -0.07 -0.04 1.49 0.94 1z98M1 ILE 216 HG13 -0.22 0.10 0.06 -0.04 1.21 1.11 1z98M1 ILE 216 HG23 -0.55 -0.03 -0.08 -0.04 0.93 0.23 1z98M1 ILE 216 HD13 -0.12 -0.02 0.00 -0.04 0.88 0.70 1z98M1 THR 217 H -0.18 0.38 0.14 -0.55 8.28 8.08 1z98M1 THR 217 HA -0.05 0.43 1.08 -0.75 4.39 5.10 1z98M1 THR 217 HB 0.30 -0.01 0.03 -0.04 4.32 4.60 1z98M1 THR 217 HG23 -0.04 -0.01 -0.21 -0.04 1.22 0.92 1z98M1 GLY 218 H -0.15 0.45 0.07 -0.55 8.43 8.25 1z98M1 GLY 218 HA2 -0.15 0.07 0.41 -0.51 4.01 3.83 1z98M1 GLY 218 HA3 -0.21 0.22 0.77 -0.51 4.01 4.28 1z98M1 THR 219 H -0.19 -0.12 -0.52 -0.55 8.28 6.90 1z98M1 THR 219 HA -0.24 -0.13 0.17 -0.75 4.39 3.44 1z98M1 THR 219 HB -0.95 0.19 0.23 -0.04 4.32 3.75 1z98M1 THR 219 HG23 -0.68 -0.01 -0.31 -0.04 1.22 0.18 1z98M1 GLY 220 H -0.06 -0.01 -0.02 -0.55 8.43 7.79 1z98M1 GLY 220 HA2 -0.21 0.32 0.82 -0.51 4.01 4.43 1z98M1 GLY 220 HA3 -0.01 -0.06 0.31 -0.51 4.01 3.74 1z98M1 ILE 221 H 0.02 0.05 0.08 -0.55 8.25 7.85 1z98M1 ILE 221 HA 0.02 0.01 0.29 -0.75 4.18 3.75 1z98M1 ILE 221 HB 0.02 0.01 0.07 -0.04 1.89 1.95 1z98M1 ILE 221 HG12 -0.06 0.07 -0.56 -0.04 1.49 0.90 1z98M1 ILE 221 HG13 0.05 0.04 -0.09 -0.04 1.21 1.18 1z98M1 ILE 221 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1z98M1 ILE 221 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.77 1z98M1 ASN 222 H -0.02 0.01 -0.70 -0.55 8.53 7.27 1z98M1 ASN 222 HA 0.01 -0.02 0.69 -0.75 4.76 4.68 1z98M1 ASN 222 HB2 0.10 0.23 -0.21 -0.04 2.88 2.97 1z98M1 ASN 222 HB3 0.10 0.14 0.09 -0.04 2.79 3.08 1z98M1 ASN 222 HD21 0.13 0.42 0.28 -0.04 7.03 7.82 1z98M1 ASN 222 HD22 0.18 0.09 0.07 -0.04 7.74 8.05 1z98M1 PRO 223 HA -0.66 0.17 0.41 -0.51 4.44 3.85 1z98M1 PRO 223 HB2 -1.36 -0.02 0.08 -0.04 2.28 0.93 1z98M1 PRO 223 HB3 -2.84 0.07 0.14 -0.04 2.02 -0.64 1z98M1 PRO 223 HG2 -0.09 0.04 0.04 -0.04 2.03 1.98 1z98M1 PRO 223 HG3 -0.36 0.23 0.18 -0.04 2.03 2.04 1z98M1 PRO 223 HD2 -0.06 -0.11 0.21 -0.04 3.68 3.69 1z98M1 PRO 223 HD3 -0.03 0.16 0.07 -0.04 3.65 3.80 1z98M1 ALA 224 H -0.13 0.06 -0.13 -0.55 8.40 7.66 1z98M1 ALA 224 HA 0.14 0.09 0.54 -0.75 4.34 4.35 1z98M1 ALA 224 HB3 0.11 0.06 -0.12 -0.04 1.41 1.43 1z98M1 ARG 225 H 0.06 0.10 -0.12 -0.55 8.46 7.95 1z98M1 ARG 225 HA 0.05 0.06 0.51 -0.75 4.34 4.21 1z98M1 ARG 225 HB2 0.26 -0.02 0.13 -0.04 1.90 2.23 1z98M1 ARG 225 HB3 0.08 0.15 0.18 -0.04 1.80 2.17 1z98M1 ARG 225 HG2 0.01 -0.03 0.02 -0.04 1.67 1.62 1z98M1 ARG 225 HG3 0.15 0.02 0.01 -0.04 1.67 1.80 1z98M1 ARG 225 HD2 -0.02 0.13 0.04 -0.04 3.22 3.33 1z98M1 ARG 225 HD3 -0.09 -0.09 -0.36 -0.04 3.22 2.64 1z98M1 SER 226 H -0.09 0.39 -0.06 -0.55 8.46 8.16 1z98M1 SER 226 HA -0.19 0.10 0.60 -0.75 4.49 4.25 1z98M1 SER 226 HB2 -0.11 0.04 0.09 -0.04 3.95 3.93 1z98M1 SER 226 HB3 -0.17 -0.01 0.04 -0.04 3.93 3.74 1z98M1 PHE 227 H 0.15 0.64 -0.06 -0.55 8.34 8.52 1z98M1 PHE 227 HA 0.20 -0.01 0.46 -0.75 4.62 4.51 1z98M1 PHE 227 HB2 0.55 0.03 0.14 -0.04 3.15 3.84 1z98M1 PHE 227 HB3 0.24 0.00 0.22 -0.04 3.06 3.49 1z98M1 PHE 227 HD2 0.44 0.01 -0.02 -0.04 7.28 7.67 1z98M1 PHE 227 HE2 0.28 0.00 -0.06 -0.04 7.38 7.57 1z98M1 PHE 227 HZ 0.18 0.01 -0.04 -0.04 7.32 7.43 1z98M1 GLY 228 H 0.18 0.75 0.01 -0.55 8.43 8.83 1z98M1 GLY 228 HA2 -0.03 -0.03 0.37 -0.51 4.01 3.80 1z98M1 GLY 228 HA3 0.03 0.07 0.09 -0.51 4.01 3.69 1z98M1 ALA 229 H -0.06 0.39 -0.26 -0.55 8.40 7.92 1z98M1 ALA 229 HA -0.00 0.07 0.44 -0.75 4.34 4.10 1z98M1 ALA 229 HB3 -0.12 0.03 -0.04 -0.04 1.41 1.24 1z98M1 ALA 230 H -0.23 0.51 -0.07 -0.55 8.40 8.06 1z98M1 ALA 230 HA -0.47 -0.04 0.47 -0.75 4.34 3.55 1z98M1 ALA 230 HB3 -0.98 0.02 0.08 -0.04 1.41 0.48 1z98M1 VAL 231 H -0.33 0.58 -0.15 -0.55 8.24 7.79 1z98M1 VAL 231 HA 0.26 -0.02 0.37 -0.75 4.13 3.98 1z98M1 VAL 231 HB -0.19 0.12 0.17 -0.04 2.12 2.19 1z98M1 VAL 231 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.82 1z98M1 VAL 231 HG23 -0.51 0.01 0.01 -0.04 0.95 0.41 1z98M1 ILE 232 H -0.03 0.38 -0.16 -0.55 8.25 7.89 1z98M1 ILE 232 HA 0.02 0.06 0.41 -0.75 4.18 3.92 1z98M1 ILE 232 HB 0.05 0.08 0.03 -0.04 1.89 2.01 1z98M1 ILE 232 HG12 -0.03 0.06 0.10 -0.04 1.49 1.58 1z98M1 ILE 232 HG13 -0.06 -0.09 -0.04 -0.04 1.21 0.98 1z98M1 ILE 232 HG23 -0.22 -0.01 -0.14 -0.04 0.93 0.51 1z98M1 ILE 232 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.76 1z98M1 PHE 233 H 0.17 0.56 -0.06 -0.55 8.34 8.46 1z98M1 PHE 233 HA 0.21 0.06 0.49 -0.75 4.62 4.62 1z98M1 PHE 233 HB2 -0.01 0.12 0.07 -0.04 3.15 3.28 1z98M1 PHE 233 HB3 -0.14 -0.10 0.02 -0.04 3.06 2.80 1z98M1 PHE 233 HD2 -0.08 -0.05 -0.12 -0.04 7.28 6.99 1z98M1 PHE 233 HE2 -0.11 0.01 0.01 -0.04 7.38 7.25 1z98M1 PHE 233 HZ -0.09 0.03 -0.01 -0.04 7.32 7.22 1z98M1 ASN 234 H -0.05 0.48 -0.13 -0.55 8.53 8.29 1z98M1 ASN 234 HA 0.14 0.02 0.35 -0.75 4.76 4.51 1z98M1 ASN 234 HB2 0.14 0.26 -0.14 -0.04 2.88 3.09 1z98M1 ASN 234 HB3 0.03 0.06 -0.10 -0.04 2.79 2.74 1z98M1 ASN 234 HD21 0.10 -0.09 -0.01 -0.04 7.03 6.99 1z98M1 ASN 234 HD22 0.08 0.03 0.00 -0.04 7.74 7.81 1z98M1 SER 235 H -0.17 0.14 0.11 -0.55 8.46 8.00 1z98M1 SER 235 HA -0.04 0.25 0.94 -0.75 4.49 4.87 1z98M1 SER 235 HB2 -0.29 0.14 0.02 -0.04 3.95 3.77 1z98M1 SER 235 HB3 -0.29 0.10 -0.19 -0.04 3.93 3.51 1z98M1 ASN 236 H 0.06 0.23 0.17 -0.55 8.53 8.44 1z98M1 ASN 236 HA 0.23 0.13 0.39 -0.75 4.76 4.75 1z98M1 ASN 236 HB2 0.07 -0.01 0.18 -0.04 2.88 3.09 1z98M1 ASN 236 HB3 0.10 0.03 -0.04 -0.04 2.79 2.84 1z98M1 ASN 236 HD21 0.04 0.04 0.02 -0.04 7.03 7.09 1z98M1 ASN 236 HD22 0.05 0.00 0.04 -0.04 7.74 7.79 1z98M1 LYS 237 H 0.09 0.17 0.04 -0.55 8.42 8.16 1z98M1 LYS 237 HA 0.12 0.09 0.47 -0.75 4.32 4.24 1z98M1 LYS 237 HB2 0.08 0.03 0.09 -0.04 1.87 2.03 1z98M1 LYS 237 HB3 0.09 0.03 0.03 -0.04 1.79 1.90 1z98M1 LYS 237 HG2 0.08 0.02 -0.29 -0.04 1.46 1.23 1z98M1 LYS 237 HG3 0.09 -0.04 0.06 -0.04 1.46 1.52 1z98M1 LYS 237 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 1z98M1 LYS 237 HD3 0.06 0.04 -0.06 -0.04 1.68 1.68 1z98M1 LYS 237 HE2 0.05 0.08 -0.03 -0.04 2.99 3.05 1z98M1 LYS 237 HE3 0.05 -0.04 -0.09 -0.04 2.99 2.87 1z98M1 VAL 238 H 0.08 0.06 -0.50 -0.55 8.24 7.34 1z98M1 VAL 238 HA 0.03 0.15 0.43 -0.75 4.13 3.99 1z98M1 VAL 238 HB -0.06 -0.03 0.06 -0.04 2.12 2.04 1z98M1 VAL 238 HG13 -0.27 0.05 -0.10 -0.04 0.97 0.61 1z98M1 VAL 238 HG23 0.08 0.03 -0.13 -0.04 0.95 0.89 1z98M1 TRP 239 H 0.13 0.56 0.02 -0.55 7.97 8.14 1z98M1 TRP 239 HA 0.15 0.03 0.43 -0.75 4.62 4.47 1z98M1 TRP 239 HB2 0.08 0.09 0.14 -0.04 3.23 3.51 1z98M1 TRP 239 HB3 0.10 -0.05 0.02 -0.04 3.23 3.26 1z98M1 TRP 239 HD1 0.04 0.01 -0.15 -0.04 7.22 7.08 1z98M1 TRP 239 HE1 0.01 0.05 -0.02 -0.04 10.20 10.20 1z98M1 TRP 239 HE3 0.18 -0.07 0.06 -0.04 7.59 7.71 1z98M1 TRP 239 HZ2 -0.05 0.09 -0.13 -0.04 7.44 7.31 1z98M1 TRP 239 HZ3 0.33 -0.04 -0.03 -0.04 7.13 7.35 1z98M1 TRP 239 HH2 -0.20 0.01 -0.07 -0.04 7.19 6.88 1z98M1 ASP 240 H 0.26 0.33 -0.48 -0.55 8.40 7.96 1z98M1 ASP 240 HA 0.27 0.03 0.36 -0.75 4.63 4.54 1z98M1 ASP 240 HB2 0.18 0.14 0.21 -0.04 2.71 3.20 1z98M1 ASP 240 HB3 0.18 0.01 -0.05 -0.04 2.70 2.80 1z98M1 ASP 241 H 0.20 0.47 -0.25 -0.55 8.40 8.27 1z98M1 ASP 241 HA 0.04 0.05 0.71 -0.75 4.63 4.68 1z98M1 ASP 241 HB2 0.16 0.27 0.19 -0.04 2.71 3.29 1z98M1 ASP 241 HB3 0.13 -0.12 0.10 -0.04 2.70 2.77 1z98M1 GLN 242 H 0.32 0.38 -0.40 -0.55 8.47 8.22 1z98M1 GLN 242 HA 0.42 0.05 0.17 -0.75 4.36 4.24 1z98M1 GLN 242 HB2 0.30 0.13 0.09 -0.04 2.15 2.63 1z98M1 GLN 242 HB3 0.55 0.16 0.13 -0.04 2.02 2.82 1z98M1 GLN 242 HG2 0.77 0.03 -0.05 -0.04 2.40 3.11 1z98M1 GLN 242 HG3 0.69 -0.10 -0.22 -0.04 2.39 2.71 1z98M1 GLN 242 HE21 0.03 0.06 -0.19 -0.04 6.97 6.83 1z98M1 GLN 242 HE22 0.16 0.10 -0.03 -0.04 7.69 7.88 1z98M1 TRP 243 H 0.42 0.24 -0.32 -0.55 7.97 7.76 1z98M1 TRP 243 HA 0.19 0.06 0.34 -0.75 4.62 4.46 1z98M1 TRP 243 HB2 0.04 -0.02 0.04 -0.04 3.23 3.25 1z98M1 TRP 243 HB3 0.07 0.08 0.07 -0.04 3.23 3.41 1z98M1 TRP 243 HD1 0.08 0.19 0.00 -0.04 7.22 7.45 1z98M1 TRP 243 HE1 0.03 0.06 0.08 -0.04 10.20 10.32 1z98M1 TRP 243 HE3 0.01 -0.07 -0.22 -0.04 7.59 7.26 1z98M1 TRP 243 HZ2 -0.01 -0.03 0.00 -0.04 7.44 7.36 1z98M1 TRP 243 HZ3 -0.01 -0.00 -0.05 -0.04 7.13 7.03 1z98M1 TRP 243 HH2 -0.02 -0.02 -0.04 -0.04 7.19 7.07 1z98M1 ILE 244 H -1.13 0.45 -0.25 -0.55 8.25 6.77 1z98M1 ILE 244 HA -0.97 -0.01 0.45 -0.75 4.18 2.89 1z98M1 ILE 244 HB -1.43 0.20 0.08 -0.04 1.89 0.70 1z98M1 ILE 244 HG12 -2.19 -0.04 0.06 -0.04 1.49 -0.72 1z98M1 ILE 244 HG13 -2.16 0.02 0.10 -0.04 1.21 -0.87 1z98M1 ILE 244 HG23 -0.87 -0.03 -0.16 -0.04 0.93 -0.17 1z98M1 ILE 244 HD13 -0.52 -0.00 0.07 -0.04 0.88 0.39 1z98M1 PHE 245 H -0.28 0.45 -0.28 -0.55 8.34 7.68 1z98M1 PHE 245 HA -0.15 -0.01 0.40 -0.75 4.62 4.11 1z98M1 PHE 245 HB2 -0.06 0.20 0.06 -0.04 3.15 3.30 1z98M1 PHE 245 HB3 -0.17 -0.10 0.08 -0.04 3.06 2.82 1z98M1 PHE 245 HD2 -0.12 -0.05 -0.09 -0.04 7.28 6.99 1z98M1 PHE 245 HE2 -0.15 -0.04 -0.21 -0.04 7.38 6.95 1z98M1 PHE 245 HZ -0.15 0.05 -0.25 -0.04 7.32 6.92 1z98M1 TRP 246 H 0.21 0.27 -0.44 -0.55 7.97 7.46 1z98M1 TRP 246 HA -0.17 0.08 0.85 -0.75 4.62 4.62 1z98M1 TRP 246 HB2 -0.04 0.07 0.14 -0.04 3.23 3.37 1z98M1 TRP 246 HB3 -0.32 -0.01 -0.02 -0.04 3.23 2.83 1z98M1 TRP 246 HD1 0.13 0.22 -0.14 -0.04 7.22 7.39 1z98M1 TRP 246 HE1 0.25 0.02 -0.06 -0.04 10.20 10.37 1z98M1 TRP 246 HE3 -0.78 -0.00 -0.00 -0.04 7.59 6.76 1z98M1 TRP 246 HZ2 -0.39 0.03 -0.05 -0.04 7.44 6.99 1z98M1 TRP 246 HZ3 -0.13 -0.00 -0.04 -0.04 7.13 6.92 1z98M1 TRP 246 HH2 -0.16 0.01 -0.07 -0.04 7.19 6.92 1z98M1 VAL 247 H 0.20 0.69 0.21 -0.55 8.24 8.79 1z98M1 VAL 247 HA 0.14 0.05 0.38 -0.75 4.13 3.94 1z98M1 VAL 247 HB 0.32 0.02 0.12 -0.04 2.12 2.53 1z98M1 VAL 247 HG13 0.23 -0.00 -0.10 -0.04 0.97 1.06 1z98M1 VAL 247 HG23 0.30 0.01 0.04 -0.04 0.95 1.26 1z98M1 GLY 248 H -0.07 0.59 0.08 -0.55 8.43 8.49 1z98M1 GLY 248 HA2 0.03 0.01 0.42 -0.51 4.01 3.96 1z98M1 GLY 248 HA3 -0.08 0.07 0.31 -0.51 4.01 3.80 1z98M1 PRO 249 HA 0.12 0.09 0.45 -0.51 4.44 4.59 1z98M1 PRO 249 HB2 0.16 0.06 -0.08 -0.04 2.28 2.38 1z98M1 PRO 249 HB3 0.10 0.02 -0.10 -0.04 2.02 2.00 1z98M1 PRO 249 HG2 -0.03 0.19 -0.07 -0.04 2.03 2.07 1z98M1 PRO 249 HG3 0.03 -0.11 -0.01 -0.04 2.03 1.89 1z98M1 PRO 249 HD2 -0.01 0.06 -0.72 -0.04 3.68 2.98 1z98M1 PRO 249 HD3 -0.05 0.16 0.02 -0.04 3.65 3.75 1z98M1 PHE 250 H 0.35 0.54 -0.24 -0.55 8.34 8.44 1z98M1 PHE 250 HA 0.18 0.01 0.46 -0.75 4.62 4.51 1z98M1 PHE 250 HB2 0.02 0.16 0.14 -0.04 3.15 3.42 1z98M1 PHE 250 HB3 -0.14 -0.01 -0.02 -0.04 3.06 2.85 1z98M1 PHE 250 HD2 -0.33 -0.06 -0.09 -0.04 7.28 6.77 1z98M1 PHE 250 HE2 -0.14 -0.09 -0.16 -0.04 7.38 6.95 1z98M1 PHE 250 HZ 0.13 -0.03 -0.07 -0.04 7.32 7.31 1z98M1 ILE 251 H 0.25 0.53 -0.14 -0.55 8.25 8.34 1z98M1 ILE 251 HA 0.24 0.03 0.51 -0.75 4.18 4.20 1z98M1 ILE 251 HB 0.14 0.13 0.22 -0.04 1.89 2.34 1z98M1 ILE 251 HG12 0.16 -0.03 0.04 -0.04 1.49 1.62 1z98M1 ILE 251 HG13 0.19 0.06 0.09 -0.04 1.21 1.50 1z98M1 ILE 251 HG23 0.11 -0.02 -0.11 -0.04 0.93 0.88 1z98M1 ILE 251 HD13 0.13 -0.02 -0.03 -0.04 0.88 0.91 1z98M1 GLY 252 H 0.17 0.57 0.05 -0.55 8.43 8.67 1z98M1 GLY 252 HA2 0.22 -0.01 0.45 -0.51 4.01 4.16 1z98M1 GLY 252 HA3 0.19 0.10 0.37 -0.51 4.01 4.16 1z98M1 ALA 253 H 0.22 0.63 -0.23 -0.55 8.40 8.47 1z98M1 ALA 253 HA 0.13 0.01 0.41 -0.75 4.34 4.14 1z98M1 ALA 253 HB3 0.19 0.00 0.12 -0.04 1.41 1.69 1z98M1 ALA 254 H 0.25 0.46 -0.22 -0.55 8.40 8.35 1z98M1 ALA 254 HA 0.07 0.05 0.48 -0.75 4.34 4.17 1z98M1 ALA 254 HB3 0.22 0.02 0.13 -0.04 1.41 1.73 1z98M1 VAL 255 H 0.21 0.56 -0.04 -0.55 8.24 8.42 1z98M1 VAL 255 HA 0.15 0.02 0.46 -0.75 4.13 4.00 1z98M1 VAL 255 HB 0.28 0.09 0.16 -0.04 2.12 2.60 1z98M1 VAL 255 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.90 1z98M1 VAL 255 HG23 0.08 0.02 0.02 -0.04 0.95 1.02 1z98M1 ALA 256 H 0.27 0.57 -0.12 -0.55 8.40 8.58 1z98M1 ALA 256 HA -0.01 -0.01 0.44 -0.75 4.34 4.01 1z98M1 ALA 256 HB3 -0.12 0.03 0.05 -0.04 1.41 1.34 1z98M1 ALA 257 H 0.14 0.49 -0.23 -0.55 8.40 8.26 1z98M1 ALA 257 HA -0.44 0.04 0.46 -0.75 4.34 3.64 1z98M1 ALA 257 HB3 0.06 0.03 0.11 -0.04 1.41 1.57 1z98M1 ALA 258 H 0.08 0.51 -0.12 -0.55 8.40 8.32 1z98M1 ALA 258 HA 0.02 0.03 0.43 -0.75 4.34 4.06 1z98M1 ALA 258 HB3 0.08 0.02 0.12 -0.04 1.41 1.59 1z98M1 TYR 259 H 0.25 0.65 -0.14 -0.55 8.29 8.50 1z98M1 TYR 259 HA 0.07 -0.03 0.43 -0.75 4.56 4.27 1z98M1 TYR 259 HB2 0.22 0.05 0.13 -0.04 3.06 3.41 1z98M1 TYR 259 HB3 0.06 0.13 0.21 -0.04 2.98 3.34 1z98M1 TYR 259 HD2 -0.13 0.02 -0.02 -0.04 7.15 6.99 1z98M1 TYR 259 HE2 -0.29 0.00 -0.03 -0.04 6.85 6.50 1z98M1 HIS 260 H 0.05 0.64 -0.05 -0.55 8.41 8.51 1z98M1 HIS 260 HA -0.19 -0.02 0.39 -0.75 4.63 4.06 1z98M1 HIS 260 HB2 -0.09 -0.01 0.07 -0.04 3.26 3.19 1z98M1 HIS 260 HB3 -0.67 0.15 0.17 -0.04 3.20 2.82 1z98M1 HIS 260 HD2 -0.69 0.06 -0.05 -0.04 6.97 6.24 1z98M1 HIS 260 HE1 0.05 0.18 -0.05 -0.04 7.75 7.88 1z98M1 GLN 261 H -0.13 0.60 -0.12 -0.55 8.47 8.27 1z98M1 GLN 261 HA -0.29 -0.03 0.61 -0.75 4.36 3.90 1z98M1 GLN 261 HB2 -0.08 0.09 0.16 -0.04 2.15 2.28 1z98M1 GLN 261 HB3 -0.04 0.11 0.17 -0.04 2.02 2.22 1z98M1 GLN 261 HG2 -0.09 -0.05 0.11 -0.04 2.40 2.33 1z98M1 GLN 261 HG3 -0.05 0.00 0.04 -0.04 2.39 2.34 1z98M1 GLN 261 HE21 0.00 -0.06 -0.02 -0.04 6.97 6.86 1z98M1 GLN 261 HE22 -0.03 0.01 -0.00 -0.04 7.69 7.63 1z98M1 TYR 262 H -0.01 0.53 -0.16 -0.55 8.29 8.11 1z98M1 TYR 262 HA -0.12 0.09 0.74 -0.75 4.56 4.51 1z98M1 TYR 262 HB2 -0.07 0.02 0.10 -0.04 3.06 3.07 1z98M1 TYR 262 HB3 -0.17 0.04 0.17 -0.04 2.98 2.98 1z98M1 TYR 262 HD2 -0.09 0.01 -0.10 -0.04 7.15 6.93 1z98M1 TYR 262 HE2 -0.03 -0.03 -0.02 -0.04 6.85 6.73 1z98M1 VAL 263 H -0.29 0.75 0.21 -0.55 8.24 8.36 1z98M1 VAL 263 HA -0.24 0.03 0.60 -0.75 4.13 3.77 1z98M1 VAL 263 HB -0.39 0.05 0.08 -0.04 2.12 1.83 1z98M1 VAL 263 HG13 -0.08 -0.02 0.05 -0.04 0.97 0.89 1z98M1 VAL 263 HG23 -0.44 -0.02 0.04 -0.04 0.95 0.49 1z98M1 LEU 264 H -0.28 -0.03 -1.10 -0.55 8.37 6.41 1z98M1 LEU 264 HA -0.27 0.10 0.25 -0.75 4.35 3.67 1z98M1 LEU 264 HB2 -0.23 0.03 -0.18 -0.04 1.64 1.23 1z98M1 LEU 264 HB3 -0.17 -0.12 0.22 -0.04 1.64 1.53 1z98M1 LEU 264 HG -0.22 0.35 0.22 -0.04 1.64 1.96 1z98M1 LEU 264 HD13 -0.19 -0.04 0.06 -0.04 0.93 0.73 1z98M1 LEU 264 HD23 -0.13 -0.06 0.11 -0.04 0.89 0.77 1z98M1 ARG 265 H -0.38 0.43 -0.13 -0.55 8.46 7.83 1z98M1 ARG 265 HA -0.10 0.13 0.77 -0.75 4.34 4.38 1z98M1 ARG 265 HB2 0.02 0.06 0.06 -0.04 1.90 2.00 1z98M1 ARG 265 HB3 -0.03 -0.02 0.01 -0.04 1.80 1.71 1z98M1 ARG 265 HG2 -0.10 0.17 -0.24 -0.04 1.67 1.46 1z98M1 ARG 265 HG3 -0.22 0.06 -0.23 -0.04 1.67 1.23 1z98M1 ARG 265 HD2 0.10 -0.01 -0.04 -0.04 3.22 3.22 1z98M1 ARG 265 HD3 0.02 -0.07 -0.05 -0.04 3.22 3.08 1z98M1 ALA 266 H -0.32 0.11 -0.21 -0.55 8.40 7.43 1z98M1 ALA 266 HA 0.43 0.11 0.38 -0.75 4.34 4.50 1z98M1 ALA 266 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 1z98M1 ALA 267 H -0.04 0.00 -0.38 -0.55 8.40 7.44 1z98M1 ALA 267 HA 0.00 0.06 0.01 -0.75 4.34 3.66 1z98M1 ALA 267 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.41 1z98M1 ALA 268 H -0.00 0.08 0.05 -0.55 8.40 7.99 1z98M1 ALA 268 HA 0.02 0.22 0.69 -0.75 4.34 4.52 1z98M1 ALA 268 HB3 0.01 -0.01 0.13 -0.04 1.41 1.50 1z98M1 ILE 269 H 0.02 0.13 -0.88 -0.55 8.25 6.97 1z98M1 ILE 269 HA 0.01 0.02 0.66 -0.75 4.18 4.11 1z98M1 ILE 269 HB 0.04 0.43 0.12 -0.04 1.89 2.44 1z98M1 ILE 269 HG12 -0.01 -0.17 -0.10 -0.04 1.49 1.16 1z98M1 ILE 269 HG13 -0.02 -0.03 0.06 -0.04 1.21 1.17 1z98M1 ILE 269 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.81 1z98M1 ILE 269 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 1z98M1 LYS 270 H 0.02 0.29 -0.18 -0.55 8.42 7.99 1z98M1 LYS 270 HA 0.03 0.32 0.84 -0.75 4.32 4.76 1z98M1 LYS 270 HB2 0.02 -0.04 0.08 -0.04 1.87 1.90 1z98M1 LYS 270 HB3 0.02 -0.06 0.14 -0.04 1.79 1.85 1z98M1 LYS 270 HG2 0.02 -0.13 -0.02 -0.04 1.46 1.28 1z98M1 LYS 270 HG3 0.02 0.09 -0.38 -0.04 1.46 1.14 1z98M1 LYS 270 HD2 0.02 0.22 0.02 -0.04 1.69 1.92 1z98M1 LYS 270 HD3 0.02 -0.11 0.09 -0.04 1.68 1.65 1z98M1 LYS 270 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1z98M1 LYS 270 HE3 0.02 0.00 -0.04 -0.04 2.99 2.94 1z98M1 ALA 271 H 0.03 0.44 0.09 -0.55 8.40 8.41 1z98M1 ALA 271 HA 0.01 -0.05 0.50 -0.75 4.34 4.05 1z98M1 ALA 271 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1z98M1 LEU 272 H 0.01 0.07 0.16 -0.55 8.37 8.06 1z98M1 LEU 272 HA 0.01 0.14 0.56 -0.75 4.35 4.30 1z98M1 LEU 272 HB2 0.01 -0.02 0.12 -0.04 1.64 1.70 1z98M1 LEU 272 HB3 0.01 0.01 -0.04 -0.04 1.64 1.58 1z98M1 LEU 272 HG 0.01 0.19 -0.09 -0.04 1.64 1.71 1z98M1 LEU 272 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 1z98M1 LEU 272 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 1z98M1 GLY 273 H 0.01 0.09 0.13 -0.55 8.43 8.11 1z98M1 GLY 273 HA2 0.01 0.06 0.27 -0.51 4.01 3.84 1z98M1 GLY 273 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 1z98M1 SER 274 H -0.01 0.31 0.06 -0.55 8.46 8.27 1z98M1 SER 274 HA -0.02 0.09 -0.29 -0.75 4.49 3.52 1z98M1 SER 274 HB2 -0.04 0.06 0.14 -0.04 3.95 4.07 1z98M1 SER 274 HB3 -0.06 -0.03 0.08 -0.04 3.93 3.87