============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 1 0.900 43.485 60.991 43.408 -99.200 -91.000 PHE 3 1.000 41.752 56.696 44.260 -99.200 -91.000 PHE 6 1.000 32.102 56.732 54.037 -99.200 -91.000 TRP 20 1.040 44.474 56.716 33.976 -99.200 -91.000 TRP6 20 1.020 45.022 55.418 35.871 -99.200 -91.000 PHE 24 1.000 45.167 58.522 40.000 -99.200 -91.000 TYR 37 0.840 49.541 39.742 32.858 -99.200 -91.000 TYR 50 0.840 48.193 26.596 48.004 -99.200 -91.000 PHE 61 1.000 40.882 24.619 54.680 -99.200 -91.000 HIS 68 0.900 39.679 36.517 47.322 -99.200 -91.000 HIS 77 0.900 53.787 44.628 43.656 -99.200 -91.000 PHE 83 1.000 59.132 50.815 57.276 -99.200 -91.000 TRP 85 1.040 55.083 44.527 61.513 -99.200 -91.000 TRP6 85 1.020 54.891 42.823 63.145 -99.200 -91.000 PHE 87 1.000 49.020 42.463 62.436 -99.200 -91.000 TYR 89 0.840 40.665 36.395 54.353 -99.200 -91.000 TYR 90 0.840 39.859 31.551 55.734 -99.200 -91.000 HIS 93 0.900 46.285 30.601 48.529 -99.200 -91.000 HIS 126 0.900 45.326 28.198 59.435 -99.200 -91.000 PHE 134 1.000 51.264 36.745 55.183 -99.200 -91.000 PHE 135 1.000 50.153 38.535 64.673 -99.200 -91.000 HIS 144 0.900 42.575 38.614 60.932 -99.200 -91.000 PHE 168 1.000 38.527 43.151 57.294 -99.200 -91.000 TRP 178 1.040 35.806 43.972 60.858 -99.200 -91.000 TRP6 178 1.020 34.269 45.755 60.622 -99.200 -91.000 TYR 179 0.840 31.990 48.743 66.963 -99.200 -91.000 PHE 184 1.000 43.131 50.807 71.693 -99.200 -91.000 PHE 194 1.000 41.785 48.215 60.863 -99.200 -91.000 PHE 200 1.000 28.172 42.841 45.801 -99.200 -91.000 HIS 208 0.900 29.492 57.060 56.806 -99.200 -91.000 PHE 210 1.000 34.659 51.057 62.986 -99.200 -91.000 TYR 215 0.840 38.868 55.700 50.740 -99.200 -91.000 TYR 226 0.840 50.024 50.718 43.560 -99.200 -91.000 TYR 227 0.840 47.677 54.407 41.157 -99.200 -91.000 TYR 250 0.840 32.141 39.887 41.300 -99.200 -91.000 TYR 252 0.840 36.517 28.708 38.475 -99.200 -91.000 HIS 255 0.900 34.346 29.657 52.971 -99.200 -91.000 PHE 264 1.000 47.715 45.423 35.043 -99.200 -91.000 PHE 267 1.000 46.148 50.294 32.192 -99.200 -91.000 TRP 274 1.040 50.429 40.074 27.601 -99.200 -91.000 TRP6 274 1.020 49.284 39.344 25.664 -99.200 -91.000 TRP 278 1.040 56.860 39.569 29.675 -99.200 -91.000 TRP6 278 1.020 54.982 40.446 30.816 -99.200 -91.000 TRP 307 1.040 60.811 20.226 66.239 -99.200 -91.000 TRP6 307 1.020 60.954 21.253 64.113 -99.200 -91.000 PHE 309 1.000 55.052 17.276 74.554 -99.200 -91.000 PHE 313 1.000 54.135 28.511 79.037 -99.200 -91.000 TRP 318 1.040 55.992 21.888 86.861 -99.200 -91.000 TRP6 318 1.020 54.385 20.158 87.069 -99.200 -91.000 HIS 319 0.900 53.330 22.537 82.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1um9A1 HIS 6 HA -0.11 -0.07 0.18 -0.75 4.63 3.88 1um9A1 HIS 6 HB2 -0.15 -0.00 0.01 -0.04 3.26 3.08 1um9A1 HIS 6 HB3 -0.25 -0.01 -0.03 -0.04 3.20 2.87 1um9A1 HIS 6 HD2 -0.12 0.13 -0.12 -0.04 6.97 6.81 1um9A1 HIS 6 HE1 -2.74 -0.08 -0.26 -0.04 7.75 4.63 1um9A1 ARG 7 H -0.81 0.19 0.05 -0.55 8.46 7.33 1um9A1 ARG 7 HA -0.12 0.11 0.68 -0.75 4.34 4.25 1um9A1 ARG 7 HB2 -0.13 -0.07 0.01 -0.04 1.90 1.66 1um9A1 ARG 7 HB3 -0.02 0.07 -0.02 -0.04 1.80 1.78 1um9A1 ARG 7 HG2 -0.06 0.03 -0.45 -0.04 1.67 1.15 1um9A1 ARG 7 HG3 -0.02 -0.04 -0.08 -0.04 1.67 1.50 1um9A1 ARG 7 HD2 0.04 -0.08 0.06 -0.04 3.22 3.19 1um9A1 ARG 7 HD3 0.01 0.30 0.18 -0.04 3.22 3.66 1um9A1 PHE 8 H 0.16 0.13 0.04 -0.55 8.34 8.12 1um9A1 PHE 8 HA -0.06 0.04 0.50 -0.75 4.62 4.35 1um9A1 PHE 8 HB2 -0.12 0.03 -0.01 -0.04 3.15 3.01 1um9A1 PHE 8 HB3 0.04 0.01 0.03 -0.04 3.06 3.10 1um9A1 PHE 8 HD2 -0.01 0.02 -0.02 -0.04 7.28 7.24 1um9A1 PHE 8 HE2 0.03 0.05 -0.19 -0.04 7.38 7.24 1um9A1 PHE 8 HZ 0.08 -0.04 -0.16 -0.04 7.32 7.16 1um9A1 GLU 9 H 0.20 0.04 0.16 -0.55 8.60 8.46 1um9A1 GLU 9 HA 0.08 0.13 0.56 -0.75 4.29 4.30 1um9A1 GLU 9 HB2 0.11 -0.09 0.16 -0.04 2.09 2.23 1um9A1 GLU 9 HB3 0.08 0.09 -0.02 -0.04 1.99 2.10 1um9A1 GLU 9 HG2 0.04 0.05 0.04 -0.04 2.34 2.44 1um9A1 GLU 9 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 1um9A1 THR 10 H 0.03 0.15 0.17 -0.55 8.28 8.09 1um9A1 THR 10 HA -0.38 0.13 0.73 -0.75 4.39 4.12 1um9A1 THR 10 HB -1.01 -0.03 0.18 -0.04 4.32 3.41 1um9A1 THR 10 HG23 -0.42 0.03 -0.02 -0.04 1.22 0.77 1um9A1 PHE 11 H -0.69 0.64 0.31 -0.55 8.34 8.05 1um9A1 PHE 11 HA -0.04 -0.08 0.23 -0.75 4.62 3.97 1um9A1 PHE 11 HB2 0.02 0.14 -0.09 -0.04 3.15 3.17 1um9A1 PHE 11 HB3 0.05 -0.04 0.10 -0.04 3.06 3.12 1um9A1 PHE 11 HD2 -0.09 -0.04 -0.22 -0.04 7.28 6.89 1um9A1 PHE 11 HE2 -0.29 0.09 0.01 -0.04 7.38 7.16 1um9A1 PHE 11 HZ -0.41 0.28 -0.04 -0.04 7.32 7.11 1um9A1 THR 12 H 0.04 0.00 -0.20 -0.55 8.28 7.57 1um9A1 THR 12 HA 0.08 0.11 0.45 -0.75 4.39 4.27 1um9A1 THR 12 HB 0.05 -0.08 0.09 -0.04 4.32 4.34 1um9A1 THR 12 HG23 0.08 0.03 -0.09 -0.04 1.22 1.20 1um9A1 GLU 13 H 0.05 0.11 0.18 -0.55 8.60 8.39 1um9A1 GLU 13 HA 0.04 0.09 0.48 -0.75 4.29 4.14 1um9A1 GLU 13 HB2 0.04 0.04 0.12 -0.04 2.09 2.25 1um9A1 GLU 13 HB3 0.03 -0.04 0.12 -0.04 1.99 2.06 1um9A1 GLU 13 HG2 0.03 -0.01 -0.16 -0.04 2.34 2.16 1um9A1 GLU 13 HG3 0.03 -0.00 0.06 -0.04 2.34 2.39 1um9A1 GLU 14 H 0.03 0.04 -0.04 -0.55 8.60 8.08 1um9A1 GLU 14 HA 0.00 0.21 0.81 -0.75 4.29 4.56 1um9A1 GLU 14 HB2 0.02 -0.04 0.01 -0.04 2.09 2.04 1um9A1 GLU 14 HB3 0.02 0.08 -0.01 -0.04 1.99 2.03 1um9A1 GLU 14 HG2 0.02 -0.08 -0.09 -0.04 2.34 2.15 1um9A1 GLU 14 HG3 0.02 0.01 -0.03 -0.04 2.34 2.30 1um9A1 PRO 15 HA -0.01 0.21 0.28 -0.51 4.44 4.40 1um9A1 PRO 15 HB2 -0.02 -0.06 -0.38 -0.04 2.28 1.78 1um9A1 PRO 15 HB3 -0.07 0.02 -0.19 -0.04 2.02 1.74 1um9A1 PRO 15 HG2 0.00 0.00 0.03 -0.04 2.03 2.02 1um9A1 PRO 15 HG3 -0.03 0.04 0.01 -0.04 2.03 2.01 1um9A1 PRO 15 HD2 -0.01 0.08 0.19 -0.04 3.68 3.90 1um9A1 PRO 15 HD3 -0.06 0.18 0.08 -0.04 3.65 3.81 1um9A1 ILE 16 H -0.00 0.65 0.45 -0.55 8.25 8.80 1um9A1 ILE 16 HA 0.04 0.08 0.47 -0.75 4.18 4.01 1um9A1 ILE 16 HB -0.06 -0.09 0.21 -0.04 1.89 1.91 1um9A1 ILE 16 HG12 0.13 -0.01 0.12 -0.04 1.49 1.69 1um9A1 ILE 16 HG13 0.06 0.12 0.23 -0.04 1.21 1.58 1um9A1 ILE 16 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 1um9A1 ILE 16 HD13 0.09 0.04 0.04 -0.04 0.88 1.01 1um9A1 ARG 17 H 0.01 0.29 0.24 -0.55 8.46 8.45 1um9A1 ARG 17 HA -0.01 0.05 0.97 -0.75 4.34 4.60 1um9A1 ARG 17 HB2 -0.02 0.05 0.03 -0.04 1.90 1.92 1um9A1 ARG 17 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.74 1um9A1 ARG 17 HG2 0.00 -0.05 -0.11 -0.04 1.67 1.47 1um9A1 ARG 17 HG3 0.00 0.25 -0.14 -0.04 1.67 1.74 1um9A1 ARG 17 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 1um9A1 ARG 17 HD3 0.01 0.01 -0.03 -0.04 3.22 3.18 1um9A1 LEU 18 H -0.04 -0.07 0.22 -0.55 8.37 7.92 1um9A1 LEU 18 HA -0.37 0.24 0.85 -0.75 4.35 4.31 1um9A1 LEU 18 HB2 -0.02 -0.15 -0.07 -0.04 1.64 1.36 1um9A1 LEU 18 HB3 -0.58 0.02 0.02 -0.04 1.64 1.06 1um9A1 LEU 18 HG 0.05 -0.05 -0.39 -0.04 1.64 1.21 1um9A1 LEU 18 HD13 0.39 0.02 -0.31 -0.04 0.93 0.99 1um9A1 LEU 18 HD23 -0.32 0.07 -0.04 -0.04 0.89 0.56 1um9A1 ILE 19 H -0.02 -0.10 0.19 -0.55 8.25 7.78 1um9A1 ILE 19 HA 0.17 0.36 1.01 -0.75 4.18 4.97 1um9A1 ILE 19 HB 0.04 -0.10 0.16 -0.04 1.89 1.95 1um9A1 ILE 19 HG12 -0.31 0.17 -0.04 -0.04 1.49 1.27 1um9A1 ILE 19 HG13 -0.06 -0.23 -0.08 -0.04 1.21 0.80 1um9A1 ILE 19 HG23 0.21 0.10 -0.11 -0.04 0.93 1.08 1um9A1 ILE 19 HD13 0.05 -0.00 0.02 -0.04 0.88 0.90 1um9A1 GLY 20 H 0.18 0.67 0.23 -0.55 8.43 8.96 1um9A1 GLY 20 HA2 0.04 0.16 0.52 -0.51 4.01 4.22 1um9A1 GLY 20 HA3 0.07 -0.02 0.34 -0.51 4.01 3.88 1um9A1 GLU 21 H 0.03 0.19 0.15 -0.55 8.60 8.43 1um9A1 GLU 21 HA 0.04 0.16 0.48 -0.75 4.29 4.21 1um9A1 GLU 21 HB2 0.02 -0.02 0.08 -0.04 2.09 2.14 1um9A1 GLU 21 HB3 0.01 0.05 0.15 -0.04 1.99 2.16 1um9A1 GLU 21 HG2 0.02 -0.05 0.08 -0.04 2.34 2.35 1um9A1 GLU 21 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1um9A1 GLU 22 H 0.05 -0.11 -0.53 -0.55 8.60 7.46 1um9A1 GLU 22 HA 0.02 0.28 0.87 -0.75 4.29 4.70 1um9A1 GLU 22 HB2 0.02 -0.07 0.00 -0.04 2.09 2.00 1um9A1 GLU 22 HB3 0.01 0.06 0.14 -0.04 1.99 2.17 1um9A1 GLU 22 HG2 0.01 0.08 -0.03 -0.04 2.34 2.35 1um9A1 GLU 22 HG3 0.01 -0.07 -0.31 -0.04 2.34 1.93 1um9A1 GLY 23 H 0.11 0.38 -0.24 -0.55 8.43 8.14 1um9A1 GLY 23 HA2 0.26 -0.00 0.18 -0.51 4.01 3.94 1um9A1 GLY 23 HA3 0.02 0.25 0.34 -0.51 4.01 4.11 1um9A1 GLU 24 H 0.11 -0.15 -0.21 -0.55 8.60 7.81 1um9A1 GLU 24 HA 0.08 0.23 0.61 -0.75 4.29 4.45 1um9A1 GLU 24 HB2 0.08 0.13 -0.02 -0.04 2.09 2.25 1um9A1 GLU 24 HB3 0.05 0.08 -0.00 -0.04 1.99 2.08 1um9A1 GLU 24 HG2 0.08 -0.16 0.00 -0.04 2.34 2.23 1um9A1 GLU 24 HG3 0.04 0.11 -0.07 -0.04 2.34 2.38 1um9A1 TRP 25 H 0.30 0.20 0.20 -0.55 7.97 8.12 1um9A1 TRP 25 HA 0.23 0.23 0.93 -0.75 4.62 5.25 1um9A1 TRP 25 HB2 0.24 0.03 0.13 -0.04 3.23 3.58 1um9A1 TRP 25 HB3 0.03 0.03 0.23 -0.04 3.23 3.48 1um9A1 TRP 25 HD1 -0.08 0.05 -0.03 -0.04 7.22 7.12 1um9A1 TRP 25 HE1 -0.37 0.42 0.05 -0.04 10.20 10.25 1um9A1 TRP 25 HE3 0.14 0.05 0.04 -0.04 7.59 7.79 1um9A1 TRP 25 HZ2 -1.83 0.18 -0.19 -0.04 7.44 5.56 1um9A1 TRP 25 HZ3 0.00 -0.09 -0.05 -0.04 7.13 6.95 1um9A1 TRP 25 HH2 -0.57 0.03 -0.08 -0.04 7.19 6.53 1um9A1 LEU 26 H -0.44 0.58 0.26 -0.55 8.37 8.23 1um9A1 LEU 26 HA -0.21 0.19 0.71 -0.75 4.35 4.29 1um9A1 LEU 26 HB2 -0.26 0.03 -0.12 -0.04 1.64 1.25 1um9A1 LEU 26 HB3 -0.14 0.02 0.03 -0.04 1.64 1.50 1um9A1 LEU 26 HG -0.06 0.07 -0.42 -0.04 1.64 1.19 1um9A1 LEU 26 HD13 -0.04 -0.04 -0.39 -0.04 0.93 0.41 1um9A1 LEU 26 HD23 -0.02 -0.00 -0.25 -0.04 0.89 0.58 1um9A1 GLY 27 H -2.33 -0.02 -0.01 -0.55 8.43 5.53 1um9A1 GLY 27 HA2 -0.54 0.01 0.36 -0.51 4.01 3.33 1um9A1 GLY 27 HA3 -1.44 0.05 0.33 -0.51 4.01 2.44 1um9A1 ASP 28 H 0.08 0.11 0.09 -0.55 8.40 8.13 1um9A1 ASP 28 HA 0.03 0.20 0.75 -0.75 4.63 4.85 1um9A1 ASP 28 HB2 0.06 0.01 0.18 -0.04 2.71 2.93 1um9A1 ASP 28 HB3 0.03 0.02 0.07 -0.04 2.70 2.78 1um9A1 PHE 29 H -0.08 0.27 -0.47 -0.55 8.34 7.50 1um9A1 PHE 29 HA 0.06 0.15 0.43 -0.75 4.62 4.51 1um9A1 PHE 29 HB2 -0.10 0.10 0.03 -0.04 3.15 3.14 1um9A1 PHE 29 HB3 -0.11 0.08 -0.12 -0.04 3.06 2.88 1um9A1 PHE 29 HD2 -0.21 0.04 -0.24 -0.04 7.28 6.83 1um9A1 PHE 29 HE2 -0.56 -0.04 -0.11 -0.04 7.38 6.63 1um9A1 PHE 29 HZ -0.51 -0.06 -0.11 -0.04 7.32 6.61 1um9A1 PRO 30 HA -0.10 0.02 0.58 -0.51 4.44 4.43 1um9A1 PRO 30 HB2 -0.06 0.12 -0.05 -0.04 2.28 2.25 1um9A1 PRO 30 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 1um9A1 PRO 30 HG2 0.08 0.04 0.04 -0.04 2.03 2.14 1um9A1 PRO 30 HG3 0.05 0.05 0.03 -0.04 2.03 2.12 1um9A1 PRO 30 HD2 0.19 0.13 0.17 -0.04 3.68 4.13 1um9A1 PRO 30 HD3 0.11 0.13 0.07 -0.04 3.65 3.92 1um9A1 LEU 31 H -0.81 0.10 0.16 -0.55 8.37 7.27 1um9A1 LEU 31 HA -0.72 -0.00 0.42 -0.75 4.35 3.29 1um9A1 LEU 31 HB2 -1.97 -0.01 0.14 -0.04 1.64 -0.24 1um9A1 LEU 31 HB3 -0.69 0.03 0.16 -0.04 1.64 1.10 1um9A1 LEU 31 HG -0.21 0.01 -0.16 -0.04 1.64 1.24 1um9A1 LEU 31 HD13 -0.19 -0.02 0.05 -0.04 0.93 0.72 1um9A1 LEU 31 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 1um9A1 ASP 32 H 0.13 0.08 0.14 -0.55 8.40 8.21 1um9A1 ASP 32 HA -0.01 0.24 0.87 -0.75 4.63 4.97 1um9A1 ASP 32 HB2 0.09 -0.02 0.15 -0.04 2.71 2.88 1um9A1 ASP 32 HB3 0.09 0.11 -0.10 -0.04 2.70 2.76 1um9A1 LEU 33 H 0.04 0.04 -0.04 -0.55 8.37 7.86 1um9A1 LEU 33 HA 0.02 0.16 0.78 -0.75 4.35 4.56 1um9A1 LEU 33 HB2 0.03 -0.06 0.09 -0.04 1.64 1.66 1um9A1 LEU 33 HB3 -0.05 0.01 -0.06 -0.04 1.64 1.50 1um9A1 LEU 33 HG 0.08 -0.06 -0.05 -0.04 1.64 1.57 1um9A1 LEU 33 HD13 -0.47 -0.00 -0.08 -0.04 0.93 0.34 1um9A1 LEU 33 HD23 -0.14 0.05 -0.06 -0.04 0.89 0.69 1um9A1 GLU 34 H -0.00 0.18 0.13 -0.55 8.60 8.36 1um9A1 GLU 34 HA -0.03 0.14 0.36 -0.75 4.29 4.02 1um9A1 GLU 34 HB2 -0.01 -0.16 0.06 -0.04 2.09 1.93 1um9A1 GLU 34 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 1um9A1 GLU 34 HG2 -0.01 0.07 0.05 -0.04 2.34 2.41 1um9A1 GLU 34 HG3 0.00 0.08 0.12 -0.04 2.34 2.50 1um9A1 GLY 35 H -0.04 0.21 0.16 -0.55 8.43 8.21 1um9A1 GLY 35 HA2 -0.05 0.11 0.36 -0.51 4.01 3.93 1um9A1 GLY 35 HA3 -0.07 0.12 0.35 -0.51 4.01 3.90 1um9A1 GLU 36 H -0.04 0.09 -0.19 -0.55 8.60 7.92 1um9A1 GLU 36 HA -0.03 0.09 0.40 -0.75 4.29 3.99 1um9A1 GLU 36 HB2 -0.02 0.04 0.07 -0.04 2.09 2.14 1um9A1 GLU 36 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.97 1um9A1 GLU 36 HG2 0.02 0.03 -0.36 -0.04 2.34 1.99 1um9A1 GLU 36 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.29 1um9A1 LYS 37 H -0.01 0.11 -0.21 -0.55 8.42 7.75 1um9A1 LYS 37 HA -0.01 0.10 0.40 -0.75 4.32 4.06 1um9A1 LYS 37 HB2 -0.02 0.02 0.08 -0.04 1.87 1.91 1um9A1 LYS 37 HB3 -0.04 0.02 0.04 -0.04 1.79 1.76 1um9A1 LYS 37 HG2 -0.20 -0.04 -0.19 -0.04 1.46 0.98 1um9A1 LYS 37 HG3 -0.12 0.01 0.05 -0.04 1.46 1.36 1um9A1 LYS 37 HD2 -0.01 0.03 0.01 -0.04 1.69 1.69 1um9A1 LYS 37 HD3 -0.09 -0.05 -0.00 -0.04 1.68 1.50 1um9A1 LYS 37 HE2 -0.42 -0.08 -0.06 -0.04 2.99 2.40 1um9A1 LYS 37 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.98 1um9A1 LEU 38 H 0.01 0.50 -0.30 -0.55 8.37 8.04 1um9A1 LEU 38 HA 0.14 0.00 0.37 -0.75 4.35 4.10 1um9A1 LEU 38 HB2 0.05 0.14 0.12 -0.04 1.64 1.91 1um9A1 LEU 38 HB3 0.18 -0.07 -0.05 -0.04 1.64 1.67 1um9A1 LEU 38 HG 0.05 0.13 -0.18 -0.04 1.64 1.60 1um9A1 LEU 38 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.91 1um9A1 LEU 38 HD23 0.23 -0.03 -0.04 -0.04 0.89 1.00 1um9A1 ARG 39 H 0.04 0.65 -0.05 -0.55 8.46 8.54 1um9A1 ARG 39 HA 0.31 -0.04 0.40 -0.75 4.34 4.25 1um9A1 ARG 39 HB2 0.02 0.14 0.16 -0.04 1.90 2.17 1um9A1 ARG 39 HB3 0.17 -0.07 0.04 -0.04 1.80 1.89 1um9A1 ARG 39 HG2 -0.70 0.08 0.12 -0.04 1.67 1.12 1um9A1 ARG 39 HG3 -0.19 -0.01 0.12 -0.04 1.67 1.55 1um9A1 ARG 39 HD2 -0.38 -0.01 0.02 -0.04 3.22 2.81 1um9A1 ARG 39 HD3 -0.21 -0.03 -0.10 -0.04 3.22 2.84 1um9A1 ARG 40 H 0.11 0.43 -0.42 -0.55 8.46 8.02 1um9A1 ARG 40 HA 0.18 -0.02 0.43 -0.75 4.34 4.18 1um9A1 ARG 40 HB2 0.07 0.06 0.10 -0.04 1.90 2.10 1um9A1 ARG 40 HB3 -0.03 0.19 0.17 -0.04 1.80 2.09 1um9A1 ARG 40 HG2 0.10 0.05 -0.09 -0.04 1.67 1.70 1um9A1 ARG 40 HG3 0.12 -0.09 0.04 -0.04 1.67 1.70 1um9A1 ARG 40 HD2 0.13 0.06 -0.02 -0.04 3.22 3.36 1um9A1 ARG 40 HD3 0.09 -0.05 -0.02 -0.04 3.22 3.21 1um9A1 LEU 41 H 0.02 0.55 -0.12 -0.55 8.37 8.28 1um9A1 LEU 41 HA -0.19 0.06 0.36 -0.75 4.35 3.83 1um9A1 LEU 41 HB2 0.11 0.17 0.17 -0.04 1.64 2.06 1um9A1 LEU 41 HB3 -0.21 -0.13 -0.05 -0.04 1.64 1.21 1um9A1 LEU 41 HG -0.33 0.22 0.05 -0.04 1.64 1.54 1um9A1 LEU 41 HD13 -0.35 -0.04 -0.07 -0.04 0.93 0.43 1um9A1 LEU 41 HD23 -0.56 -0.00 -0.07 -0.04 0.89 0.21 1um9A1 TYR 42 H 0.53 0.50 -0.16 -0.55 8.29 8.60 1um9A1 TYR 42 HA 0.31 -0.06 0.35 -0.75 4.56 4.40 1um9A1 TYR 42 HB2 0.43 0.02 0.05 -0.04 3.06 3.52 1um9A1 TYR 42 HB3 0.46 0.18 0.11 -0.04 2.98 3.70 1um9A1 TYR 42 HD2 0.29 0.03 -0.09 -0.04 7.15 7.33 1um9A1 TYR 42 HE2 0.08 0.06 -0.02 -0.04 6.85 6.94 1um9A1 ARG 43 H 0.34 0.67 -0.18 -0.55 8.46 8.74 1um9A1 ARG 43 HA -0.05 -0.06 0.38 -0.75 4.34 3.86 1um9A1 ARG 43 HB2 0.27 0.24 0.21 -0.04 1.90 2.58 1um9A1 ARG 43 HB3 0.12 0.11 0.12 -0.04 1.80 2.10 1um9A1 ARG 43 HG2 -0.06 -0.09 0.05 -0.04 1.67 1.53 1um9A1 ARG 43 HG3 0.13 0.02 0.00 -0.04 1.67 1.78 1um9A1 ARG 43 HD2 0.04 0.07 -0.10 -0.04 3.22 3.18 1um9A1 ARG 43 HD3 -0.03 -0.11 -0.09 -0.04 3.22 2.96 1um9A1 ASP 44 H 0.08 0.70 -0.10 -0.55 8.40 8.53 1um9A1 ASP 44 HA 0.01 0.01 0.42 -0.75 4.63 4.32 1um9A1 ASP 44 HB2 0.11 0.12 0.14 -0.04 2.71 3.04 1um9A1 ASP 44 HB3 0.07 -0.09 0.02 -0.04 2.70 2.67 1um9A1 MET 45 H -0.02 0.59 -0.19 -0.55 8.47 8.30 1um9A1 MET 45 HA -0.04 -0.03 0.42 -0.75 4.52 4.11 1um9A1 MET 45 HB2 -0.10 0.20 0.14 -0.04 2.15 2.36 1um9A1 MET 45 HB3 -0.07 -0.17 -0.06 -0.04 2.03 1.69 1um9A1 MET 45 HG2 -0.03 -0.06 -0.23 -0.04 2.63 2.26 1um9A1 MET 45 HG3 -0.03 0.26 -0.05 -0.04 2.56 2.70 1um9A1 MET 45 HE3 -0.05 0.02 -0.19 -0.04 2.10 1.84 1um9A1 LEU 46 H -0.22 0.63 -0.16 -0.55 8.37 8.07 1um9A1 LEU 46 HA -0.16 -0.05 0.46 -0.75 4.35 3.85 1um9A1 LEU 46 HB2 -0.21 0.26 0.18 -0.04 1.64 1.82 1um9A1 LEU 46 HB3 -0.16 -0.05 -0.03 -0.04 1.64 1.37 1um9A1 LEU 46 HG -0.77 0.09 0.03 -0.04 1.64 0.95 1um9A1 LEU 46 HD13 -0.17 -0.01 -0.02 -0.04 0.93 0.69 1um9A1 LEU 46 HD23 -0.16 -0.03 0.01 -0.04 0.89 0.66 1um9A1 ALA 47 H -0.08 0.58 -0.08 -0.55 8.40 8.26 1um9A1 ALA 47 HA -0.06 -0.01 0.39 -0.75 4.34 3.91 1um9A1 ALA 47 HB3 -0.04 0.05 0.09 -0.04 1.41 1.47 1um9A1 ALA 48 H -0.05 0.71 -0.13 -0.55 8.40 8.38 1um9A1 ALA 48 HA -0.05 0.04 0.42 -0.75 4.34 4.00 1um9A1 ALA 48 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 1um9A1 ARG 49 H -0.06 0.60 -0.14 -0.55 8.46 8.31 1um9A1 ARG 49 HA -0.03 -0.09 0.47 -0.75 4.34 3.93 1um9A1 ARG 49 HB2 -0.05 -0.06 0.19 -0.04 1.90 1.94 1um9A1 ARG 49 HB3 -0.07 0.19 0.26 -0.04 1.80 2.14 1um9A1 ARG 49 HG2 -0.05 -0.01 0.03 -0.04 1.67 1.60 1um9A1 ARG 49 HG3 -0.04 0.05 -0.20 -0.04 1.67 1.44 1um9A1 ARG 49 HD2 -0.03 0.05 0.04 -0.04 3.22 3.24 1um9A1 ARG 49 HD3 -0.01 -0.06 0.16 -0.04 3.22 3.27 1um9A1 MET 50 H -0.06 0.78 -0.03 -0.55 8.47 8.61 1um9A1 MET 50 HA -0.04 -0.01 0.46 -0.75 4.52 4.18 1um9A1 MET 50 HB2 -0.05 0.11 0.11 -0.04 2.15 2.28 1um9A1 MET 50 HB3 -0.04 -0.03 0.02 -0.04 2.03 1.94 1um9A1 MET 50 HG2 -0.04 -0.05 0.03 -0.04 2.63 2.53 1um9A1 MET 50 HG3 -0.06 0.12 0.09 -0.04 2.56 2.67 1um9A1 MET 50 HE3 -0.03 0.03 0.01 -0.04 2.10 2.07 1um9A1 LEU 51 H -0.07 0.59 -0.22 -0.55 8.37 8.12 1um9A1 LEU 51 HA -0.08 0.04 0.43 -0.75 4.35 3.98 1um9A1 LEU 51 HB2 -0.09 0.06 0.09 -0.04 1.64 1.65 1um9A1 LEU 51 HB3 -0.13 0.09 0.17 -0.04 1.64 1.73 1um9A1 LEU 51 HG -0.70 -0.05 -0.30 -0.04 1.64 0.55 1um9A1 LEU 51 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.86 1um9A1 LEU 51 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.63 1um9A1 ASP 52 H -0.11 0.53 -0.18 -0.55 8.40 8.10 1um9A1 ASP 52 HA -0.35 0.03 0.42 -0.75 4.63 3.97 1um9A1 ASP 52 HB2 -0.00 0.11 0.16 -0.04 2.71 2.94 1um9A1 ASP 52 HB3 -0.01 0.15 0.17 -0.04 2.70 2.97 1um9A1 GLU 53 H -0.03 0.49 -0.11 -0.55 8.60 8.40 1um9A1 GLU 53 HA 0.03 0.01 0.50 -0.75 4.29 4.07 1um9A1 GLU 53 HB2 -0.01 0.11 0.15 -0.04 2.09 2.30 1um9A1 GLU 53 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 1um9A1 GLU 53 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 1um9A1 GLU 53 HG3 0.00 0.03 0.09 -0.04 2.34 2.42 1um9A1 ARG 54 H -0.01 0.44 -0.35 -0.55 8.46 7.97 1um9A1 ARG 54 HA 0.03 0.01 0.42 -0.75 4.34 4.05 1um9A1 ARG 54 HB2 0.01 0.19 0.22 -0.04 1.90 2.27 1um9A1 ARG 54 HB3 0.10 0.08 0.06 -0.04 1.80 2.00 1um9A1 ARG 54 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 1um9A1 ARG 54 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.62 1um9A1 ARG 54 HD2 0.03 0.03 -0.05 -0.04 3.22 3.18 1um9A1 ARG 54 HD3 0.05 -0.05 -0.01 -0.04 3.22 3.16 1um9A1 TYR 55 H 0.13 0.42 -0.20 -0.55 8.29 8.08 1um9A1 TYR 55 HA -0.08 0.04 0.38 -0.75 4.56 4.14 1um9A1 TYR 55 HB2 -0.12 0.18 0.20 -0.04 3.06 3.28 1um9A1 TYR 55 HB3 -0.12 -0.05 -0.06 -0.04 2.98 2.71 1um9A1 TYR 55 HD2 -0.22 -0.06 -0.03 -0.04 7.15 6.80 1um9A1 TYR 55 HE2 -0.26 -0.01 -0.04 -0.04 6.85 6.50 1um9A1 THR 56 H 0.08 0.34 -0.28 -0.55 8.28 7.87 1um9A1 THR 56 HA 0.02 0.02 0.36 -0.75 4.39 4.04 1um9A1 THR 56 HB 0.04 0.20 0.14 -0.04 4.32 4.65 1um9A1 THR 56 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.17 1um9A1 ILE 57 H 0.03 0.36 -0.30 -0.55 8.25 7.79 1um9A1 ILE 57 HA 0.01 0.03 0.47 -0.75 4.18 3.94 1um9A1 ILE 57 HB 0.02 0.18 0.18 -0.04 1.89 2.23 1um9A1 ILE 57 HG12 0.01 -0.03 0.02 -0.04 1.49 1.45 1um9A1 ILE 57 HG13 0.02 0.07 0.07 -0.04 1.21 1.33 1um9A1 ILE 57 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 1um9A1 ILE 57 HD13 0.01 -0.02 0.00 -0.04 0.88 0.83 1um9A1 LEU 58 H 0.00 0.52 -0.03 -0.55 8.37 8.32 1um9A1 LEU 58 HA -0.03 0.01 0.33 -0.75 4.35 3.91 1um9A1 LEU 58 HB2 -0.10 0.08 0.12 -0.04 1.64 1.70 1um9A1 LEU 58 HB3 -0.10 -0.01 -0.12 -0.04 1.64 1.37 1um9A1 LEU 58 HG -0.01 0.13 -0.01 -0.04 1.64 1.71 1um9A1 LEU 58 HD13 -0.13 -0.02 -0.10 -0.04 0.93 0.64 1um9A1 LEU 58 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 1um9A1 ILE 59 H -0.03 0.55 -0.27 -0.55 8.25 7.94 1um9A1 ILE 59 HA -0.04 0.26 0.45 -0.75 4.18 4.09 1um9A1 ILE 59 HB -0.05 0.06 -0.00 -0.04 1.89 1.86 1um9A1 ILE 59 HG12 -0.05 -0.02 -0.33 -0.04 1.49 1.05 1um9A1 ILE 59 HG13 -0.07 -0.13 -0.17 -0.04 1.21 0.80 1um9A1 ILE 59 HG23 -0.02 0.03 -0.10 -0.04 0.93 0.80 1um9A1 ILE 59 HD13 -0.01 0.03 -0.06 -0.04 0.88 0.80 1um9A1 ARG 60 H -0.01 0.43 -0.13 -0.55 8.46 8.20 1um9A1 ARG 60 HA -0.00 0.00 0.41 -0.75 4.34 4.00 1um9A1 ARG 60 HB2 0.00 0.05 0.19 -0.04 1.90 2.09 1um9A1 ARG 60 HB3 -0.00 0.04 0.22 -0.04 1.80 2.03 1um9A1 ARG 60 HG2 0.00 0.01 -0.12 -0.04 1.67 1.52 1um9A1 ARG 60 HG3 0.00 -0.04 0.08 -0.04 1.67 1.68 1um9A1 ARG 60 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 1um9A1 ARG 60 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 1um9A1 THR 61 H -0.01 0.62 -0.20 -0.55 8.28 8.14 1um9A1 THR 61 HA -0.01 0.13 0.73 -0.75 4.39 4.49 1um9A1 THR 61 HB -0.01 -0.04 0.18 -0.04 4.32 4.41 1um9A1 THR 61 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.18 1um9A1 GLY 62 H -0.01 0.44 -0.64 -0.55 8.43 7.67 1um9A1 GLY 62 HA2 -0.01 0.09 0.31 -0.51 4.01 3.88 1um9A1 GLY 62 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.80 1um9A1 LYS 63 H -0.03 0.13 -0.48 -0.55 8.42 7.49 1um9A1 LYS 63 HA -0.03 0.03 0.38 -0.75 4.32 3.94 1um9A1 LYS 63 HB2 -0.04 -0.04 0.11 -0.04 1.87 1.86 1um9A1 LYS 63 HB3 -0.04 -0.05 -0.01 -0.04 1.79 1.64 1um9A1 LYS 63 HG2 -0.02 0.11 -0.01 -0.04 1.46 1.50 1um9A1 LYS 63 HG3 -0.02 -0.11 -0.00 -0.04 1.46 1.29 1um9A1 LYS 63 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.61 1um9A1 LYS 63 HD3 -0.02 0.07 0.02 -0.04 1.68 1.70 1um9A1 LYS 63 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.91 1um9A1 LYS 63 HE3 -0.02 0.03 0.00 -0.04 2.99 2.97 1um9A1 THR 64 H -0.05 0.34 -0.32 -0.55 8.28 7.70 1um9A1 THR 64 HA -0.04 0.29 0.84 -0.75 4.39 4.73 1um9A1 THR 64 HB -0.13 -0.03 -0.27 -0.04 4.32 3.85 1um9A1 THR 64 HG23 -0.13 -0.06 -0.39 -0.04 1.22 0.59 1um9A1 SER 65 H 0.01 0.23 0.16 -0.55 8.46 8.31 1um9A1 SER 65 HA 0.02 0.20 0.71 -0.75 4.49 4.67 1um9A1 SER 65 HB2 0.03 -0.04 0.14 -0.04 3.95 4.04 1um9A1 SER 65 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 1um9A1 PHE 66 H 0.08 0.18 -0.09 -0.55 8.34 7.95 1um9A1 PHE 66 HA -0.01 0.08 0.60 -0.75 4.62 4.55 1um9A1 PHE 66 HB2 -0.01 0.12 -0.22 -0.04 3.15 3.00 1um9A1 PHE 66 HB3 -0.00 -0.02 -0.08 -0.04 3.06 2.92 1um9A1 PHE 66 HD2 0.03 0.03 -0.19 -0.04 7.28 7.11 1um9A1 PHE 66 HE2 0.00 -0.04 -0.11 -0.04 7.38 7.19 1um9A1 PHE 66 HZ -0.13 -0.08 -0.09 -0.04 7.32 6.99 1um9A1 ILE 67 H -0.67 0.29 0.14 -0.55 8.25 7.46 1um9A1 ILE 67 HA -0.19 0.17 0.70 -0.75 4.18 4.10 1um9A1 ILE 67 HB 0.04 -0.09 -0.05 -0.04 1.89 1.75 1um9A1 ILE 67 HG12 -0.15 0.02 -0.06 -0.04 1.49 1.26 1um9A1 ILE 67 HG13 -0.16 0.03 -0.28 -0.04 1.21 0.77 1um9A1 ILE 67 HG23 -0.14 0.03 -0.30 -0.04 0.93 0.48 1um9A1 ILE 67 HD13 -0.00 0.00 -0.18 -0.04 0.88 0.66 1um9A1 ALA 68 H 0.05 0.15 -0.03 -0.55 8.40 8.02 1um9A1 ALA 68 HA -0.14 0.29 0.81 -0.75 4.34 4.53 1um9A1 ALA 68 HB3 0.18 0.02 0.00 -0.04 1.41 1.57 1um9A1 PRO 69 HA 0.06 -0.13 0.45 -0.51 4.44 4.31 1um9A1 PRO 69 HB2 -0.00 0.22 0.04 -0.04 2.28 2.50 1um9A1 PRO 69 HB3 0.03 -0.14 0.10 -0.04 2.02 1.96 1um9A1 PRO 69 HG2 -0.02 0.06 0.05 -0.04 2.03 2.07 1um9A1 PRO 69 HG3 -0.01 -0.03 0.01 -0.04 2.03 1.96 1um9A1 PRO 69 HD2 -0.05 0.40 0.14 -0.04 3.68 4.12 1um9A1 PRO 69 HD3 -0.11 0.21 -0.27 -0.04 3.65 3.44 1um9A1 ALA 70 H 0.03 0.04 0.24 -0.55 8.40 8.17 1um9A1 ALA 70 HA -0.36 0.30 0.92 -0.75 4.34 4.45 1um9A1 ALA 70 HB3 -0.42 0.03 0.15 -0.04 1.41 1.13 1um9A1 ALA 71 H 0.06 0.11 0.06 -0.55 8.40 8.08 1um9A1 ALA 71 HA 0.06 -0.01 0.55 -0.75 4.34 4.17 1um9A1 ALA 71 HB3 0.13 0.02 0.16 -0.04 1.41 1.68 1um9A1 GLY 72 H 0.08 0.01 0.34 -0.55 8.43 8.31 1um9A1 GLY 72 HA2 0.10 -0.00 0.48 -0.51 4.01 4.07 1um9A1 GLY 72 HA3 0.17 0.44 0.97 -0.51 4.01 5.07 1um9A1 HIS 73 H 0.21 0.70 0.08 -0.55 8.41 8.86 1um9A1 HIS 73 HA 0.01 0.18 0.74 -0.75 4.63 4.80 1um9A1 HIS 73 HB2 -0.07 0.19 0.13 -0.04 3.26 3.47 1um9A1 HIS 73 HB3 -0.04 -0.10 0.12 -0.04 3.20 3.13 1um9A1 HIS 73 HD2 0.02 0.01 -0.43 -0.04 6.97 6.52 1um9A1 HIS 73 HE1 0.09 0.03 -0.04 -0.04 7.75 7.78 1um9A1 GLU 74 H 0.06 -0.01 -0.04 -0.55 8.60 8.07 1um9A1 GLU 74 HA 0.01 0.07 0.32 -0.75 4.29 3.94 1um9A1 GLU 74 HB2 0.00 -0.07 0.12 -0.04 2.09 2.10 1um9A1 GLU 74 HB3 -0.02 0.07 0.02 -0.04 1.99 2.02 1um9A1 GLU 74 HG2 -0.03 0.24 0.13 -0.04 2.34 2.64 1um9A1 GLU 74 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1um9A1 ALA 75 H 0.00 0.14 -0.18 -0.55 8.40 7.82 1um9A1 ALA 75 HA -0.06 0.04 0.31 -0.75 4.34 3.89 1um9A1 ALA 75 HB3 -0.03 0.08 -0.18 -0.04 1.41 1.24 1um9A1 ALA 76 H -0.01 0.16 -0.22 -0.55 8.40 7.79 1um9A1 ALA 76 HA -0.02 0.03 0.32 -0.75 4.34 3.91 1um9A1 ALA 76 HB3 -0.02 0.03 0.06 -0.04 1.41 1.43 1um9A1 GLN 77 H 0.03 0.74 -0.02 -0.55 8.47 8.67 1um9A1 GLN 77 HA 0.03 0.05 0.34 -0.75 4.36 4.03 1um9A1 GLN 77 HB2 0.01 0.03 -0.05 -0.04 2.15 2.10 1um9A1 GLN 77 HB3 -0.01 -0.08 -0.17 -0.04 2.02 1.72 1um9A1 GLN 77 HG2 0.02 0.02 -0.02 -0.04 2.40 2.38 1um9A1 GLN 77 HG3 0.08 0.06 0.02 -0.04 2.39 2.51 1um9A1 GLN 77 HE21 -0.38 0.47 0.13 -0.04 6.97 7.15 1um9A1 GLN 77 HE22 -0.03 -0.02 -0.06 -0.04 7.69 7.54 1um9A1 VAL 78 H 0.01 0.68 -0.13 -0.55 8.24 8.26 1um9A1 VAL 78 HA 0.06 0.07 0.39 -0.75 4.13 3.90 1um9A1 VAL 78 HB 0.01 0.08 0.07 -0.04 2.12 2.23 1um9A1 VAL 78 HG13 0.12 0.04 -0.11 -0.04 0.97 0.97 1um9A1 VAL 78 HG23 0.02 -0.04 -0.15 -0.04 0.95 0.74 1um9A1 ALA 79 H 0.03 0.46 -0.28 -0.55 8.40 8.06 1um9A1 ALA 79 HA 0.14 0.00 0.37 -0.75 4.34 4.09 1um9A1 ALA 79 HB3 0.03 0.02 -0.03 -0.04 1.41 1.39 1um9A1 ILE 80 H 0.03 0.46 -0.19 -0.55 8.25 8.00 1um9A1 ILE 80 HA 0.00 0.03 0.29 -0.75 4.18 3.75 1um9A1 ILE 80 HB 0.03 0.07 0.04 -0.04 1.89 1.98 1um9A1 ILE 80 HG12 -0.02 -0.03 -0.08 -0.04 1.49 1.32 1um9A1 ILE 80 HG13 0.00 0.23 0.03 -0.04 1.21 1.43 1um9A1 ILE 80 HG23 0.02 -0.00 -0.21 -0.04 0.93 0.71 1um9A1 ILE 80 HD13 0.01 -0.05 -0.16 -0.04 0.88 0.63 1um9A1 ALA 81 H 0.03 0.34 -0.30 -0.55 8.40 7.92 1um9A1 ALA 81 HA -0.03 0.02 0.28 -0.75 4.34 3.86 1um9A1 ALA 81 HB3 -0.10 0.04 -0.07 -0.04 1.41 1.24 1um9A1 HIS 82 H 0.15 0.30 -0.38 -0.55 8.41 7.93 1um9A1 HIS 82 HA 0.07 0.22 0.75 -0.75 4.63 4.91 1um9A1 HIS 82 HB2 0.10 0.03 0.09 -0.04 3.26 3.44 1um9A1 HIS 82 HB3 0.07 -0.08 0.04 -0.04 3.20 3.19 1um9A1 HIS 82 HD2 -0.00 0.21 0.00 -0.04 6.97 7.13 1um9A1 HIS 82 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.63 1um9A1 ALA 83 H 0.11 0.31 -0.18 -0.55 8.40 8.10 1um9A1 ALA 83 HA -0.06 0.02 0.52 -0.75 4.34 4.07 1um9A1 ALA 83 HB3 -0.15 -0.03 -0.01 -0.04 1.41 1.18 1um9A1 ILE 84 H 0.04 0.22 -0.44 -0.55 8.25 7.52 1um9A1 ILE 84 HA 0.04 0.18 0.80 -0.75 4.18 4.45 1um9A1 ILE 84 HB 0.06 -0.11 -0.02 -0.04 1.89 1.78 1um9A1 ILE 84 HG12 0.02 0.20 -0.07 -0.04 1.49 1.60 1um9A1 ILE 84 HG13 0.02 0.06 -0.44 -0.04 1.21 0.81 1um9A1 ILE 84 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.70 1um9A1 ILE 84 HD13 0.04 -0.03 -0.24 -0.04 0.88 0.61 1um9A1 ARG 85 H 0.13 0.09 0.06 -0.55 8.46 8.19 1um9A1 ARG 85 HA 0.07 0.26 0.83 -0.75 4.34 4.74 1um9A1 ARG 85 HB2 0.35 -0.12 0.21 -0.04 1.90 2.30 1um9A1 ARG 85 HB3 0.13 0.06 0.03 -0.04 1.80 1.98 1um9A1 ARG 85 HG2 0.06 0.05 -0.07 -0.04 1.67 1.67 1um9A1 ARG 85 HG3 0.12 -0.01 -0.09 -0.04 1.67 1.65 1um9A1 ARG 85 HD2 0.02 0.01 -0.01 -0.04 3.22 3.21 1um9A1 ARG 85 HD3 -0.09 -0.01 -0.02 -0.04 3.22 3.06 1um9A1 PRO 86 HA 0.01 0.02 0.43 -0.51 4.44 4.39 1um9A1 PRO 86 HB2 -0.04 0.10 0.09 -0.04 2.28 2.39 1um9A1 PRO 86 HB3 -0.05 0.01 0.18 -0.04 2.02 2.12 1um9A1 PRO 86 HG2 -0.01 -0.06 0.15 -0.04 2.03 2.06 1um9A1 PRO 86 HG3 -0.07 0.07 0.12 -0.04 2.03 2.11 1um9A1 PRO 86 HD2 0.02 0.04 0.32 -0.04 3.68 4.02 1um9A1 PRO 86 HD3 -0.02 0.39 0.10 -0.04 3.65 4.08 1um9A1 GLY 87 H -0.02 0.26 0.13 -0.55 8.43 8.25 1um9A1 GLY 87 HA2 -0.04 0.05 0.42 -0.51 4.01 3.93 1um9A1 GLY 87 HA3 0.02 0.11 0.74 -0.51 4.01 4.37 1um9A1 PHE 88 H 0.17 0.47 -0.24 -0.55 8.34 8.19 1um9A1 PHE 88 HA 0.06 0.14 0.89 -0.75 4.62 4.96 1um9A1 PHE 88 HB2 0.03 -0.03 -0.05 -0.04 3.15 3.06 1um9A1 PHE 88 HB3 0.04 -0.00 0.15 -0.04 3.06 3.21 1um9A1 PHE 88 HD2 0.05 -0.04 0.01 -0.04 7.28 7.26 1um9A1 PHE 88 HE2 0.04 0.09 -0.08 -0.04 7.38 7.39 1um9A1 PHE 88 HZ 0.03 0.24 -0.19 -0.04 7.32 7.36 1um9A1 ASP 89 H 0.16 0.38 0.24 -0.55 8.40 8.64 1um9A1 ASP 89 HA -0.08 0.03 0.69 -0.75 4.63 4.52 1um9A1 ASP 89 HB2 0.08 -0.07 0.02 -0.04 2.71 2.70 1um9A1 ASP 89 HB3 0.06 0.17 0.15 -0.04 2.70 3.04 1um9A1 TRP 90 H 0.28 0.55 0.41 -0.55 7.97 8.66 1um9A1 TRP 90 HA -0.04 0.30 0.99 -0.75 4.62 5.12 1um9A1 TRP 90 HB2 0.06 -0.03 0.12 -0.04 3.23 3.34 1um9A1 TRP 90 HB3 -0.06 -0.03 0.01 -0.04 3.23 3.11 1um9A1 TRP 90 HD1 -0.12 0.08 -0.23 -0.04 7.22 6.90 1um9A1 TRP 90 HE1 -0.05 0.03 -0.06 -0.04 10.20 10.09 1um9A1 TRP 90 HE3 -0.46 0.00 -0.06 -0.04 7.59 7.03 1um9A1 TRP 90 HZ2 0.02 0.00 -0.03 -0.04 7.44 7.39 1um9A1 TRP 90 HZ3 0.15 -0.05 -0.07 -0.04 7.13 7.12 1um9A1 TRP 90 HH2 0.09 -0.04 -0.04 -0.04 7.19 7.16 1um9A1 VAL 91 H -0.05 0.79 0.43 -0.55 8.24 8.87 1um9A1 VAL 91 HA 0.15 0.18 0.98 -0.75 4.13 4.69 1um9A1 VAL 91 HB 0.18 -0.01 0.12 -0.04 2.12 2.37 1um9A1 VAL 91 HG13 0.13 -0.04 -0.19 -0.04 0.97 0.84 1um9A1 VAL 91 HG23 0.12 0.02 -0.26 -0.04 0.95 0.79 1um9A1 PHE 92 H 0.29 0.64 0.25 -0.55 8.34 8.96 1um9A1 PHE 92 HA 0.12 0.19 0.86 -0.75 4.62 5.03 1um9A1 PHE 92 HB2 0.12 -0.03 0.24 -0.04 3.15 3.44 1um9A1 PHE 92 HB3 0.26 0.03 0.12 -0.04 3.06 3.42 1um9A1 PHE 92 HD2 -0.06 0.07 -0.14 -0.04 7.28 7.10 1um9A1 PHE 92 HE2 -0.82 -0.01 -0.15 -0.04 7.38 6.36 1um9A1 PHE 92 HZ -0.37 -0.00 -0.12 -0.04 7.32 6.79 1um9A1 PRO 93 HA 0.13 -0.02 0.62 -0.51 4.44 4.65 1um9A1 PRO 93 HB2 -0.13 0.01 0.04 -0.04 2.28 2.16 1um9A1 PRO 93 HB3 -0.15 -0.04 -0.03 -0.04 2.02 1.77 1um9A1 PRO 93 HG2 -0.54 0.08 -0.18 -0.04 2.03 1.35 1um9A1 PRO 93 HG3 -2.38 -0.01 -0.17 -0.04 2.03 -0.58 1um9A1 PRO 93 HD2 -0.34 0.35 0.10 -0.04 3.68 3.74 1um9A1 PRO 93 HD3 -0.60 0.10 -0.45 -0.04 3.65 2.66 1um9A1 TYR 94 H 0.10 -0.00 0.16 -0.55 8.29 8.00 1um9A1 TYR 94 HA -0.29 0.32 0.84 -0.75 4.56 4.67 1um9A1 TYR 94 HB2 -0.19 0.07 0.25 -0.04 3.06 3.15 1um9A1 TYR 94 HB3 -0.02 0.24 0.06 -0.04 2.98 3.22 1um9A1 TYR 94 HD2 -0.51 0.09 -0.06 -0.04 7.15 6.63 1um9A1 TYR 94 HE2 -0.22 0.04 -0.06 -0.04 6.85 6.57 1um9A1 TYR 95 H -0.05 0.25 0.16 -0.55 8.29 8.11 1um9A1 TYR 95 HA -0.18 0.23 0.34 -0.75 4.56 4.20 1um9A1 TYR 95 HB2 -0.01 0.07 0.14 -0.04 3.06 3.22 1um9A1 TYR 95 HB3 -0.21 0.11 0.14 -0.04 2.98 2.97 1um9A1 TYR 95 HD2 0.06 0.10 -0.10 -0.04 7.15 7.17 1um9A1 TYR 95 HE2 0.11 0.03 0.02 -0.04 6.85 6.97 1um9A1 ARG 96 H -1.56 0.01 -0.44 -0.55 8.46 5.92 1um9A1 ARG 96 HA -0.28 0.29 0.78 -0.75 4.34 4.38 1um9A1 ARG 96 HB2 -0.77 -0.01 0.03 -0.04 1.90 1.11 1um9A1 ARG 96 HB3 -0.97 -0.07 -0.00 -0.04 1.80 0.71 1um9A1 ARG 96 HG2 -0.61 -0.16 0.10 -0.04 1.67 0.96 1um9A1 ARG 96 HG3 -0.26 0.21 -0.08 -0.04 1.67 1.51 1um9A1 ARG 96 HD2 -0.32 -0.13 0.00 -0.04 3.22 2.74 1um9A1 ARG 96 HD3 -0.39 0.15 0.04 -0.04 3.22 2.98 1um9A1 ASP 97 H -0.41 0.59 -0.20 -0.55 8.40 7.84 1um9A1 ASP 97 HA -0.27 0.09 0.70 -0.75 4.63 4.40 1um9A1 ASP 97 HB2 -0.01 0.25 0.11 -0.04 2.71 3.02 1um9A1 ASP 97 HB3 0.10 -0.08 0.18 -0.04 2.70 2.86 1um9A1 HIS 98 H -0.46 0.33 -0.34 -0.55 8.41 7.40 1um9A1 HIS 98 HA -0.01 0.12 0.34 -0.75 4.63 4.33 1um9A1 HIS 98 HB2 -0.08 0.01 0.01 -0.04 3.26 3.16 1um9A1 HIS 98 HB3 0.07 0.09 0.04 -0.04 3.20 3.36 1um9A1 HIS 98 HD2 -0.31 -0.02 -0.21 -0.04 6.97 6.39 1um9A1 HIS 98 HE1 -0.06 0.24 -0.01 -0.04 7.75 7.87 1um9A1 GLY 99 H -0.33 0.16 -0.25 -0.55 8.43 7.45 1um9A1 GLY 99 HA2 -0.03 0.11 0.45 -0.51 4.01 4.03 1um9A1 GLY 99 HA3 -0.09 0.01 0.22 -0.51 4.01 3.64 1um9A1 LEU 100 H -0.07 0.09 -0.26 -0.55 8.37 7.58 1um9A1 LEU 100 HA -0.02 0.13 0.29 -0.75 4.35 3.99 1um9A1 LEU 100 HB2 0.03 -0.09 0.07 -0.04 1.64 1.60 1um9A1 LEU 100 HB3 0.06 0.11 0.12 -0.04 1.64 1.88 1um9A1 LEU 100 HG 0.22 0.06 -0.29 -0.04 1.64 1.59 1um9A1 LEU 100 HD13 0.04 0.04 -0.07 -0.04 0.93 0.90 1um9A1 LEU 100 HD23 0.12 -0.01 -0.09 -0.04 0.89 0.87 1um9A1 ALA 101 H -0.07 0.44 -0.23 -0.55 8.40 7.99 1um9A1 ALA 101 HA -0.67 0.08 0.29 -0.75 4.34 3.28 1um9A1 ALA 101 HB3 -0.38 0.03 -0.02 -0.04 1.41 1.00 1um9A1 LEU 102 H -0.10 0.38 -0.32 -0.55 8.37 7.79 1um9A1 LEU 102 HA -0.09 0.14 0.38 -0.75 4.35 4.02 1um9A1 LEU 102 HB2 -0.05 0.04 0.09 -0.04 1.64 1.68 1um9A1 LEU 102 HB3 -0.05 0.04 0.12 -0.04 1.64 1.71 1um9A1 LEU 102 HG -0.04 0.02 -0.22 -0.04 1.64 1.36 1um9A1 LEU 102 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.84 1um9A1 LEU 102 HD23 -0.05 -0.04 -0.19 -0.04 0.89 0.58 1um9A1 ALA 103 H -0.07 0.50 -0.11 -0.55 8.40 8.17 1um9A1 ALA 103 HA -0.03 -0.01 0.34 -0.75 4.34 3.88 1um9A1 ALA 103 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.39 1um9A1 LEU 104 H -0.14 0.26 -0.63 -0.55 8.37 7.32 1um9A1 LEU 104 HA -0.13 0.12 0.45 -0.75 4.35 4.04 1um9A1 LEU 104 HB2 -0.15 0.12 0.06 -0.04 1.64 1.64 1um9A1 LEU 104 HB3 -0.24 -0.01 0.03 -0.04 1.64 1.37 1um9A1 LEU 104 HG -0.10 -0.03 0.02 -0.04 1.64 1.49 1um9A1 LEU 104 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 1um9A1 LEU 104 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.68 1um9A1 GLY 105 H -0.12 0.39 -0.32 -0.55 8.43 7.84 1um9A1 GLY 105 HA2 -0.06 -0.02 0.20 -0.51 4.01 3.62 1um9A1 GLY 105 HA3 -0.07 0.20 0.84 -0.51 4.01 4.46 1um9A1 ILE 106 H -0.17 0.33 0.01 -0.55 8.25 7.86 1um9A1 ILE 106 HA -0.11 0.05 0.39 -0.75 4.18 3.76 1um9A1 ILE 106 HB -0.22 0.01 -0.08 -0.04 1.89 1.56 1um9A1 ILE 106 HG12 -0.20 -0.05 -0.07 -0.04 1.49 1.12 1um9A1 ILE 106 HG13 -0.32 0.09 -0.04 -0.04 1.21 0.90 1um9A1 ILE 106 HG23 -0.10 -0.00 -0.19 -0.04 0.93 0.59 1um9A1 ILE 106 HD13 -0.69 -0.04 -0.12 -0.04 0.88 -0.01 1um9A1 PRO 107 HA -0.03 0.08 0.44 -0.51 4.44 4.42 1um9A1 PRO 107 HB2 -0.02 -0.16 0.13 -0.04 2.28 2.19 1um9A1 PRO 107 HB3 -0.02 0.04 0.14 -0.04 2.02 2.14 1um9A1 PRO 107 HG2 -0.03 0.05 0.12 -0.04 2.03 2.13 1um9A1 PRO 107 HG3 -0.03 0.15 0.14 -0.04 2.03 2.24 1um9A1 PRO 107 HD2 -0.05 0.01 0.21 -0.04 3.68 3.81 1um9A1 PRO 107 HD3 -0.06 0.27 0.28 -0.04 3.65 4.10 1um9A1 LEU 108 H -0.02 0.22 0.19 -0.55 8.37 8.22 1um9A1 LEU 108 HA -0.01 0.08 0.40 -0.75 4.35 4.07 1um9A1 LEU 108 HB2 -0.01 0.02 0.14 -0.04 1.64 1.76 1um9A1 LEU 108 HB3 0.00 -0.00 -0.02 -0.04 1.64 1.59 1um9A1 LEU 108 HG -0.02 0.06 0.04 -0.04 1.64 1.68 1um9A1 LEU 108 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.76 1um9A1 LEU 108 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1um9A1 LYS 109 H -0.01 0.07 -0.29 -0.55 8.42 7.64 1um9A1 LYS 109 HA 0.00 0.20 0.39 -0.75 4.32 4.16 1um9A1 LYS 109 HB2 -0.00 0.01 0.08 -0.04 1.87 1.92 1um9A1 LYS 109 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.74 1um9A1 LYS 109 HG2 0.01 0.09 -0.30 -0.04 1.46 1.22 1um9A1 LYS 109 HG3 0.00 0.00 -0.15 -0.04 1.46 1.27 1um9A1 LYS 109 HD2 0.01 0.08 -0.08 -0.04 1.69 1.66 1um9A1 LYS 109 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1um9A1 LYS 109 HE2 -0.00 -0.09 -0.00 -0.04 2.99 2.85 1um9A1 LYS 109 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 1um9A1 GLU 110 H -0.01 0.23 -0.29 -0.55 8.60 7.98 1um9A1 GLU 110 HA 0.01 0.30 0.51 -0.75 4.29 4.35 1um9A1 GLU 110 HB2 -0.02 0.10 0.09 -0.04 2.09 2.21 1um9A1 GLU 110 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 1um9A1 GLU 110 HG2 0.00 0.22 0.11 -0.04 2.34 2.63 1um9A1 GLU 110 HG3 -0.01 -0.11 0.05 -0.04 2.34 2.23 1um9A1 LEU 111 H 0.00 0.42 -0.13 -0.55 8.37 8.11 1um9A1 LEU 111 HA 0.05 0.03 0.43 -0.75 4.35 4.10 1um9A1 LEU 111 HB2 0.04 0.05 0.08 -0.04 1.64 1.76 1um9A1 LEU 111 HB3 0.10 -0.05 -0.03 -0.04 1.64 1.61 1um9A1 LEU 111 HG -0.04 0.13 -0.19 -0.04 1.64 1.50 1um9A1 LEU 111 HD13 -0.04 -0.01 -0.16 -0.04 0.93 0.69 1um9A1 LEU 111 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.71 1um9A1 LEU 112 H 0.02 0.67 -0.16 -0.55 8.37 8.36 1um9A1 LEU 112 HA -0.02 0.03 0.51 -0.75 4.35 4.11 1um9A1 LEU 112 HB2 0.01 0.15 0.01 -0.04 1.64 1.76 1um9A1 LEU 112 HB3 -0.01 -0.00 -0.05 -0.04 1.64 1.53 1um9A1 LEU 112 HG 0.06 -0.01 -0.00 -0.04 1.64 1.65 1um9A1 LEU 112 HD13 0.02 -0.03 -0.21 -0.04 0.93 0.67 1um9A1 LEU 112 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.84 1um9A1 GLY 113 H 0.01 0.46 -0.33 -0.55 8.43 8.02 1um9A1 GLY 113 HA2 -0.00 0.06 0.34 -0.51 4.01 3.90 1um9A1 GLY 113 HA3 0.01 0.10 0.11 -0.51 4.01 3.72 1um9A1 GLN 114 H 0.02 0.38 -0.49 -0.55 8.47 7.83 1um9A1 GLN 114 HA 0.03 0.03 0.47 -0.75 4.36 4.13 1um9A1 GLN 114 HB2 0.04 0.11 0.13 -0.04 2.15 2.39 1um9A1 GLN 114 HB3 0.05 0.05 0.03 -0.04 2.02 2.12 1um9A1 GLN 114 HG2 0.05 -0.06 -0.04 -0.04 2.40 2.31 1um9A1 GLN 114 HG3 0.08 0.00 -0.21 -0.04 2.39 2.22 1um9A1 GLN 114 HE21 0.09 0.44 -0.38 -0.04 6.97 7.08 1um9A1 GLN 114 HE22 0.05 -0.06 -0.16 -0.04 7.69 7.48 1um9A1 MET 115 H -0.02 0.29 -0.20 -0.55 8.47 7.99 1um9A1 MET 115 HA -0.04 -0.09 0.46 -0.75 4.52 4.10 1um9A1 MET 115 HB2 -0.16 0.10 0.14 -0.04 2.15 2.20 1um9A1 MET 115 HB3 -0.27 -0.03 0.03 -0.04 2.03 1.72 1um9A1 MET 115 HG2 -0.08 0.37 0.16 -0.04 2.63 3.04 1um9A1 MET 115 HG3 -0.66 -0.08 0.01 -0.04 2.56 1.79 1um9A1 MET 115 HE3 -0.63 0.00 0.07 -0.04 2.10 1.50 1um9A1 LEU 116 H -0.04 0.36 -0.36 -0.55 8.37 7.79 1um9A1 LEU 116 HA -0.04 0.23 0.81 -0.75 4.35 4.60 1um9A1 LEU 116 HB2 -0.03 0.02 -0.00 -0.04 1.64 1.58 1um9A1 LEU 116 HB3 -0.03 0.00 0.03 -0.04 1.64 1.60 1um9A1 LEU 116 HG -0.04 0.15 0.02 -0.04 1.64 1.72 1um9A1 LEU 116 HD13 -0.08 0.01 -0.31 -0.04 0.93 0.50 1um9A1 LEU 116 HD23 -0.03 -0.04 -0.10 -0.04 0.89 0.68 1um9A1 ALA 117 H -0.01 0.10 -0.37 -0.55 8.40 7.57 1um9A1 ALA 117 HA 0.01 -0.08 0.40 -0.75 4.34 3.92 1um9A1 ALA 117 HB3 -0.01 0.06 0.04 -0.04 1.41 1.45 1um9A1 THR 118 H 0.00 0.34 0.08 -0.55 8.28 8.15 1um9A1 THR 118 HA -0.03 0.23 0.84 -0.75 4.39 4.67 1um9A1 THR 118 HB -0.02 0.05 0.15 -0.04 4.32 4.46 1um9A1 THR 118 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.03 1um9A1 LYS 119 H -0.03 0.83 0.06 -0.55 8.42 8.72 1um9A1 LYS 119 HA 0.13 0.05 0.29 -0.75 4.32 4.05 1um9A1 LYS 119 HB2 0.00 0.10 -0.07 -0.04 1.87 1.85 1um9A1 LYS 119 HB3 0.10 -0.09 0.06 -0.04 1.79 1.82 1um9A1 LYS 119 HG2 -0.25 -0.10 -0.35 -0.04 1.46 0.72 1um9A1 LYS 119 HG3 -0.14 0.15 -0.28 -0.04 1.46 1.15 1um9A1 LYS 119 HD2 -0.56 -0.11 0.02 -0.04 1.69 1.00 1um9A1 LYS 119 HD3 -0.45 0.05 0.03 -0.04 1.68 1.28 1um9A1 LYS 119 HE2 -0.07 0.11 0.04 -0.04 2.99 3.03 1um9A1 LYS 119 HE3 0.03 -0.04 0.01 -0.04 2.99 2.96 1um9A1 ALA 120 H 0.03 0.07 -0.60 -0.55 8.40 7.36 1um9A1 ALA 120 HA 0.04 0.08 0.37 -0.75 4.34 4.07 1um9A1 ALA 120 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 1um9A1 ASP 121 H 0.06 0.58 -0.40 -0.55 8.40 8.10 1um9A1 ASP 121 HA 0.03 0.13 0.59 -0.75 4.63 4.63 1um9A1 ASP 121 HB2 0.04 0.02 -0.75 -0.04 2.71 1.98 1um9A1 ASP 121 HB3 0.07 0.21 0.03 -0.04 2.70 2.97 1um9A1 PRO 122 HA 0.01 0.16 0.45 -0.51 4.44 4.54 1um9A1 PRO 122 HB2 -0.02 -0.02 0.10 -0.04 2.28 2.30 1um9A1 PRO 122 HB3 -0.01 0.02 0.15 -0.04 2.02 2.15 1um9A1 PRO 122 HG2 0.01 0.12 0.14 -0.04 2.03 2.25 1um9A1 PRO 122 HG3 -0.00 -0.04 0.16 -0.04 2.03 2.10 1um9A1 PRO 122 HD2 0.02 0.07 0.35 -0.04 3.68 4.07 1um9A1 PRO 122 HD3 0.01 0.29 0.31 -0.04 3.65 4.23 1um9A1 ASN 123 H 0.03 0.01 -0.51 -0.55 8.53 7.52 1um9A1 ASN 123 HA -0.02 0.18 0.61 -0.75 4.76 4.78 1um9A1 ASN 123 HB2 0.03 -0.06 -0.02 -0.04 2.88 2.78 1um9A1 ASN 123 HB3 0.00 0.04 0.09 -0.04 2.79 2.87 1um9A1 ASN 123 HD21 0.04 -0.08 0.11 -0.04 7.03 7.07 1um9A1 ASN 123 HD22 0.04 -0.05 0.03 -0.04 7.74 7.72 1um9A1 LYS 124 H 0.06 0.54 -0.47 -0.55 8.42 8.00 1um9A1 LYS 124 HA 0.25 0.17 0.22 -0.75 4.32 4.21 1um9A1 LYS 124 HB2 0.03 0.13 -0.22 -0.04 1.87 1.77 1um9A1 LYS 124 HB3 0.36 -0.01 0.08 -0.04 1.79 2.18 1um9A1 LYS 124 HG2 -0.13 0.04 -0.06 -0.04 1.46 1.28 1um9A1 LYS 124 HG3 -0.10 0.03 -0.36 -0.04 1.46 0.99 1um9A1 LYS 124 HD2 -0.29 0.04 -0.14 -0.04 1.69 1.26 1um9A1 LYS 124 HD3 -0.90 -0.04 -0.06 -0.04 1.68 0.65 1um9A1 LYS 124 HE2 -0.71 -0.02 -0.03 -0.04 2.99 2.19 1um9A1 LYS 124 HE3 -0.29 0.05 -0.05 -0.04 2.99 2.66 1um9A1 GLY 125 H 0.06 -0.05 -0.29 -0.55 8.43 7.60 1um9A1 GLY 125 HA2 0.02 0.03 0.27 -0.51 4.01 3.82 1um9A1 GLY 125 HA3 0.04 0.10 0.31 -0.51 4.01 3.96 1um9A1 ARG 126 H 0.02 0.24 -0.39 -0.55 8.46 7.78 1um9A1 ARG 126 HA -0.01 0.10 0.42 -0.75 4.34 4.09 1um9A1 ARG 126 HB2 -0.03 -0.03 0.05 -0.04 1.90 1.85 1um9A1 ARG 126 HB3 -0.04 -0.09 0.00 -0.04 1.80 1.63 1um9A1 ARG 126 HG2 0.02 0.08 -0.09 -0.04 1.67 1.64 1um9A1 ARG 126 HG3 -0.03 -0.04 -0.02 -0.04 1.67 1.54 1um9A1 ARG 126 HD2 -0.05 -0.06 -0.03 -0.04 3.22 3.04 1um9A1 ARG 126 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1um9A1 GLN 127 H -0.03 0.03 -0.17 -0.55 8.47 7.75 1um9A1 GLN 127 HA -0.13 0.20 0.97 -0.75 4.36 4.63 1um9A1 GLN 127 HB2 -0.11 0.06 -0.06 -0.04 2.15 2.00 1um9A1 GLN 127 HB3 -0.43 -0.11 0.06 -0.04 2.02 1.50 1um9A1 GLN 127 HG2 -0.10 0.04 -0.18 -0.04 2.40 2.12 1um9A1 GLN 127 HG3 -0.05 -0.05 -0.21 -0.04 2.39 2.04 1um9A1 GLN 127 HE21 0.11 0.52 0.01 -0.04 6.97 7.56 1um9A1 GLN 127 HE22 0.03 -0.05 -0.05 -0.04 7.69 7.58 1um9A1 MET 128 H -0.32 0.01 0.06 -0.55 8.47 7.68 1um9A1 MET 128 HA -0.08 0.13 0.36 -0.75 4.52 4.18 1um9A1 MET 128 HB2 -0.13 0.02 0.08 -0.04 2.15 2.08 1um9A1 MET 128 HB3 -0.18 -0.04 0.08 -0.04 2.03 1.85 1um9A1 MET 128 HG2 -0.51 -0.10 0.01 -0.04 2.63 1.99 1um9A1 MET 128 HG3 -0.22 0.22 -0.24 -0.04 2.56 2.27 1um9A1 MET 128 HE3 -0.83 0.02 -0.07 -0.04 2.10 1.18 1um9A1 PRO 129 HA 0.11 0.06 0.35 -0.51 4.44 4.45 1um9A1 PRO 129 HB2 0.26 0.09 0.06 -0.04 2.28 2.64 1um9A1 PRO 129 HB3 0.03 -0.03 0.22 -0.04 2.02 2.20 1um9A1 PRO 129 HG2 0.06 -0.27 0.20 -0.04 2.03 1.98 1um9A1 PRO 129 HG3 0.02 0.34 0.20 -0.04 2.03 2.55 1um9A1 PRO 129 HD2 0.07 0.03 0.13 -0.04 3.68 3.86 1um9A1 PRO 129 HD3 0.00 0.17 0.19 -0.04 3.65 3.98 1um9A1 GLU 130 H 0.15 0.08 0.08 -0.55 8.60 8.37 1um9A1 GLU 130 HA 0.22 -0.07 0.31 -0.75 4.29 4.00 1um9A1 GLU 130 HB2 0.45 0.28 0.10 -0.04 2.09 2.88 1um9A1 GLU 130 HB3 0.28 0.13 0.26 -0.04 1.99 2.62 1um9A1 GLU 130 HG2 0.21 0.07 -0.31 -0.04 2.34 2.27 1um9A1 GLU 130 HG3 0.18 -0.07 -0.26 -0.04 2.34 2.15 1um9A1 HIS 131 H 0.24 0.06 -0.25 -0.55 8.41 7.91 1um9A1 HIS 131 HA 0.09 0.11 0.64 -0.75 4.63 4.72 1um9A1 HIS 131 HB2 0.03 0.14 -0.10 -0.04 3.26 3.29 1um9A1 HIS 131 HB3 0.02 0.05 0.04 -0.04 3.20 3.27 1um9A1 HIS 131 HD2 0.02 0.08 -0.39 -0.04 6.97 6.64 1um9A1 HIS 131 HE1 -0.09 -0.06 -0.17 -0.04 7.75 7.39 1um9A1 PRO 132 HA 0.11 0.09 0.43 -0.51 4.44 4.56 1um9A1 PRO 132 HB2 0.17 0.02 -0.09 -0.04 2.28 2.34 1um9A1 PRO 132 HB3 0.13 0.00 0.03 -0.04 2.02 2.14 1um9A1 PRO 132 HG2 0.44 0.06 -0.20 -0.04 2.03 2.29 1um9A1 PRO 132 HG3 0.23 -0.05 -0.13 -0.04 2.03 2.04 1um9A1 PRO 132 HD2 0.11 0.24 -0.42 -0.04 3.68 3.57 1um9A1 PRO 132 HD3 0.17 -0.04 -0.14 -0.04 3.65 3.59 1um9A1 GLY 133 H 0.11 0.22 0.09 -0.55 8.43 8.31 1um9A1 GLY 133 HA2 0.23 0.24 0.32 -0.51 4.01 4.29 1um9A1 GLY 133 HA3 0.02 0.04 0.28 -0.51 4.01 3.85 1um9A1 SER 134 H 0.11 0.65 0.14 -0.55 8.46 8.80 1um9A1 SER 134 HA -0.03 0.16 0.83 -0.75 4.49 4.70 1um9A1 SER 134 HB2 -0.04 0.10 -0.11 -0.04 3.95 3.86 1um9A1 SER 134 HB3 -0.03 0.04 -0.03 -0.04 3.93 3.87 1um9A1 LYS 135 H -0.06 0.22 0.11 -0.55 8.42 8.14 1um9A1 LYS 135 HA -0.17 0.13 0.46 -0.75 4.32 3.98 1um9A1 LYS 135 HB2 -0.06 0.05 0.09 -0.04 1.87 1.91 1um9A1 LYS 135 HB3 -0.05 -0.04 0.13 -0.04 1.79 1.79 1um9A1 LYS 135 HG2 -0.05 0.04 -0.19 -0.04 1.46 1.22 1um9A1 LYS 135 HG3 -0.04 0.02 0.02 -0.04 1.46 1.42 1um9A1 LYS 135 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 1um9A1 LYS 135 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1um9A1 LYS 135 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 1um9A1 LYS 135 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1um9A1 ALA 136 H -0.07 0.03 -0.02 -0.55 8.40 7.80 1um9A1 ALA 136 HA -0.06 0.13 0.35 -0.75 4.34 4.01 1um9A1 ALA 136 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 1um9A1 LEU 137 H -0.11 -0.05 -0.49 -0.55 8.37 7.18 1um9A1 LEU 137 HA -0.11 0.28 0.86 -0.75 4.35 4.63 1um9A1 LEU 137 HB2 -0.12 -0.11 -0.06 -0.04 1.64 1.31 1um9A1 LEU 137 HB3 -0.10 0.04 0.06 -0.04 1.64 1.60 1um9A1 LEU 137 HG -0.08 -0.13 -0.37 -0.04 1.64 1.02 1um9A1 LEU 137 HD13 -0.12 0.01 -0.42 -0.04 0.93 0.37 1um9A1 LEU 137 HD23 -0.06 0.07 -0.14 -0.04 0.89 0.72 1um9A1 ASN 138 H -0.32 0.41 -0.39 -0.55 8.53 7.68 1um9A1 ASN 138 HA -0.99 0.01 0.29 -0.75 4.76 3.33 1um9A1 ASN 138 HB2 -0.48 0.26 -0.01 -0.04 2.88 2.61 1um9A1 ASN 138 HB3 -1.96 -0.14 0.15 -0.04 2.79 0.80 1um9A1 ASN 138 HD21 -0.06 0.22 -0.40 -0.04 7.03 6.74 1um9A1 ASN 138 HD22 -0.16 0.22 -0.72 -0.04 7.74 7.04 1um9A1 PHE 139 H -0.11 0.49 -0.22 -0.55 8.34 7.95 1um9A1 PHE 139 HA -0.17 0.21 0.80 -0.75 4.62 4.71 1um9A1 PHE 139 HB2 -0.13 0.08 -0.11 -0.04 3.15 2.95 1um9A1 PHE 139 HB3 -0.12 -0.33 0.13 -0.04 3.06 2.70 1um9A1 PHE 139 HD2 -0.06 -0.03 -0.22 -0.04 7.28 6.93 1um9A1 PHE 139 HE2 -0.02 -0.04 -0.24 -0.04 7.38 7.03 1um9A1 PHE 139 HZ -0.04 -0.05 -0.15 -0.04 7.32 7.03 1um9A1 PHE 140 H -0.28 0.59 0.13 -0.55 8.34 8.22 1um9A1 PHE 140 HA -0.20 -0.09 0.29 -0.75 4.62 3.87 1um9A1 PHE 140 HB2 -0.94 0.08 0.13 -0.04 3.15 2.38 1um9A1 PHE 140 HB3 -0.37 -0.03 0.14 -0.04 3.06 2.76 1um9A1 PHE 140 HD2 0.20 -0.01 -0.10 -0.04 7.28 7.33 1um9A1 PHE 140 HE2 0.26 -0.03 -0.07 -0.04 7.38 7.50 1um9A1 PHE 140 HZ 0.20 -0.03 -0.06 -0.04 7.32 7.39 1um9A1 THR 141 H -0.37 0.01 0.12 -0.55 8.28 7.50 1um9A1 THR 141 HA -0.10 0.14 0.42 -0.75 4.39 4.09 1um9A1 THR 141 HB -0.27 -0.05 0.05 -0.04 4.32 4.01 1um9A1 THR 141 HG23 -0.03 0.08 -0.20 -0.04 1.22 1.03 1um9A1 VAL 142 H -0.07 0.36 0.08 -0.55 8.24 8.06 1um9A1 VAL 142 HA -0.07 0.07 0.30 -0.75 4.13 3.68 1um9A1 VAL 142 HB -0.07 -0.08 0.00 -0.04 2.12 1.93 1um9A1 VAL 142 HG13 -0.18 -0.01 -0.18 -0.04 0.97 0.56 1um9A1 VAL 142 HG23 -0.11 0.04 -0.28 -0.04 0.95 0.55 1um9A1 ALA 143 H 0.03 0.16 0.19 -0.55 8.40 8.24 1um9A1 ALA 143 HA 0.14 0.17 0.79 -0.75 4.34 4.69 1um9A1 ALA 143 HB3 0.13 -0.01 0.00 -0.04 1.41 1.49 1um9A1 SER 144 H 0.16 0.13 0.10 -0.55 8.46 8.29 1um9A1 SER 144 HA 0.29 0.09 0.40 -0.75 4.49 4.51 1um9A1 SER 144 HB2 0.07 -0.01 0.13 -0.04 3.95 4.10 1um9A1 SER 144 HB3 0.07 -0.06 -0.02 -0.04 3.93 3.88 1um9A1 PRO 145 HA 0.11 0.01 0.40 -0.51 4.44 4.45 1um9A1 PRO 145 HB2 0.13 -0.18 -0.00 -0.04 2.28 2.19 1um9A1 PRO 145 HB3 0.09 0.07 0.11 -0.04 2.02 2.25 1um9A1 PRO 145 HG2 0.15 0.01 -0.09 -0.04 2.03 2.06 1um9A1 PRO 145 HG3 0.10 0.10 0.02 -0.04 2.03 2.22 1um9A1 PRO 145 HD2 0.12 -0.01 0.03 -0.04 3.68 3.77 1um9A1 PRO 145 HD3 0.08 0.15 0.12 -0.04 3.65 3.95 1um9A1 ILE 146 H 0.14 0.07 0.19 -0.55 8.25 8.10 1um9A1 ILE 146 HA 0.26 0.19 0.49 -0.75 4.18 4.37 1um9A1 ILE 146 HB 0.11 -0.09 0.14 -0.04 1.89 2.01 1um9A1 ILE 146 HG12 0.10 -0.04 0.16 -0.04 1.49 1.68 1um9A1 ILE 146 HG13 0.09 0.03 0.03 -0.04 1.21 1.32 1um9A1 ILE 146 HG23 0.12 0.00 -0.11 -0.04 0.93 0.91 1um9A1 ILE 146 HD13 0.18 0.04 0.03 -0.04 0.88 1.09 1um9A1 ALA 147 H 0.15 0.04 -0.01 -0.55 8.40 8.03 1um9A1 ALA 147 HA 0.21 0.34 0.94 -0.75 4.34 5.08 1um9A1 ALA 147 HB3 0.08 -0.01 0.03 -0.04 1.41 1.47 1um9A1 SER 148 H 0.24 0.19 -0.26 -0.55 8.46 8.09 1um9A1 SER 148 HA 0.11 0.04 0.35 -0.75 4.49 4.24 1um9A1 SER 148 HB2 0.13 0.06 0.06 -0.04 3.95 4.17 1um9A1 SER 148 HB3 0.14 -0.10 0.04 -0.04 3.93 3.96 1um9A1 HIS 149 H 0.60 0.10 -0.49 -0.55 8.41 8.07 1um9A1 HIS 149 HA 0.20 0.16 0.55 -0.75 4.63 4.79 1um9A1 HIS 149 HB2 0.39 0.02 0.05 -0.04 3.26 3.68 1um9A1 HIS 149 HB3 0.30 0.02 -0.02 -0.04 3.20 3.45 1um9A1 HIS 149 HD2 0.30 0.11 -0.19 -0.04 6.97 7.15 1um9A1 HIS 149 HE1 0.19 0.10 0.16 -0.04 7.75 8.16 1um9A1 VAL 150 H -0.13 0.34 -0.42 -0.55 8.24 7.48 1um9A1 VAL 150 HA -0.16 0.09 0.41 -0.75 4.13 3.71 1um9A1 VAL 150 HB -0.20 0.12 0.00 -0.04 2.12 2.00 1um9A1 VAL 150 HG13 -0.56 -0.01 -0.10 -0.04 0.97 0.26 1um9A1 VAL 150 HG23 -0.26 -0.03 -0.06 -0.04 0.95 0.57 1um9A1 PRO 151 HA -0.12 0.04 0.47 -0.51 4.44 4.32 1um9A1 PRO 151 HB2 -0.02 0.09 0.03 -0.04 2.28 2.34 1um9A1 PRO 151 HB3 -0.03 0.02 0.04 -0.04 2.02 2.01 1um9A1 PRO 151 HG2 -0.02 -0.03 0.06 -0.04 2.03 2.00 1um9A1 PRO 151 HG3 -0.08 0.04 0.09 -0.04 2.03 2.04 1um9A1 PRO 151 HD2 -0.02 0.27 -0.03 -0.04 3.68 3.86 1um9A1 PRO 151 HD3 -0.09 0.12 0.03 -0.04 3.65 3.66 1um9A1 PRO 152 HA -0.15 0.02 0.36 -0.51 4.44 4.16 1um9A1 PRO 152 HB2 -0.16 0.13 -0.02 -0.04 2.28 2.19 1um9A1 PRO 152 HB3 -0.08 0.02 0.00 -0.04 2.02 1.92 1um9A1 PRO 152 HG2 0.20 0.08 0.04 -0.04 2.03 2.31 1um9A1 PRO 152 HG3 0.07 -0.01 0.01 -0.04 2.03 2.05 1um9A1 PRO 152 HD2 -0.01 -0.06 -0.55 -0.04 3.68 3.02 1um9A1 PRO 152 HD3 0.01 0.08 0.05 -0.04 3.65 3.75 1um9A1 ALA 153 H -0.52 0.44 -0.34 -0.55 8.40 7.43 1um9A1 ALA 153 HA -2.13 -0.00 0.29 -0.75 4.34 1.74 1um9A1 ALA 153 HB3 -0.51 0.05 -0.01 -0.04 1.41 0.91 1um9A1 ALA 154 H -0.25 0.43 -0.28 -0.55 8.40 7.76 1um9A1 ALA 154 HA -0.19 0.01 0.33 -0.75 4.34 3.74 1um9A1 ALA 154 HB3 -0.17 0.03 0.08 -0.04 1.41 1.31 1um9A1 GLY 155 H -0.24 0.53 -0.12 -0.55 8.43 8.06 1um9A1 GLY 155 HA2 -0.22 -0.00 0.36 -0.51 4.01 3.63 1um9A1 GLY 155 HA3 -0.17 0.02 0.28 -0.51 4.01 3.64 1um9A1 ALA 156 H -0.39 0.69 -0.12 -0.55 8.40 8.04 1um9A1 ALA 156 HA -0.36 -0.02 0.37 -0.75 4.34 3.57 1um9A1 ALA 156 HB3 -0.42 0.02 0.03 -0.04 1.41 1.00 1um9A1 ALA 157 H -0.33 0.55 -0.27 -0.55 8.40 7.81 1um9A1 ALA 157 HA -0.23 0.03 0.32 -0.75 4.34 3.70 1um9A1 ALA 157 HB3 -0.24 0.02 -0.16 -0.04 1.41 1.00 1um9A1 ILE 158 H -0.27 0.56 -0.15 -0.55 8.25 7.84 1um9A1 ILE 158 HA -0.20 0.06 0.41 -0.75 4.18 3.69 1um9A1 ILE 158 HB -0.25 0.12 0.14 -0.04 1.89 1.86 1um9A1 ILE 158 HG12 -0.40 0.00 0.00 -0.04 1.49 1.06 1um9A1 ILE 158 HG13 -0.40 0.28 0.04 -0.04 1.21 1.09 1um9A1 ILE 158 HG23 -0.18 -0.02 -0.07 -0.04 0.93 0.62 1um9A1 ILE 158 HD13 -0.96 -0.04 -0.12 -0.04 0.88 -0.27 1um9A1 SER 159 H -0.21 0.52 -0.25 -0.55 8.46 7.97 1um9A1 SER 159 HA -0.12 -0.03 0.43 -0.75 4.49 4.02 1um9A1 SER 159 HB2 -0.17 0.01 0.10 -0.04 3.95 3.84 1um9A1 SER 159 HB3 -0.25 0.21 0.14 -0.04 3.93 3.98 1um9A1 MET 160 H -0.21 0.50 -0.19 -0.55 8.47 8.02 1um9A1 MET 160 HA -0.14 -0.06 0.40 -0.75 4.52 3.97 1um9A1 MET 160 HB2 -0.17 0.25 0.13 -0.04 2.15 2.32 1um9A1 MET 160 HB3 -0.14 -0.09 -0.01 -0.04 2.03 1.75 1um9A1 MET 160 HG2 -0.26 -0.09 -0.06 -0.04 2.63 2.17 1um9A1 MET 160 HG3 -0.33 0.24 -0.00 -0.04 2.56 2.43 1um9A1 MET 160 HE3 -0.35 -0.01 -0.17 -0.04 2.10 1.53 1um9A1 LYS 161 H -0.13 0.46 -0.21 -0.55 8.42 7.99 1um9A1 LYS 161 HA -0.06 0.05 0.51 -0.75 4.32 4.06 1um9A1 LYS 161 HB2 -0.10 0.04 0.16 -0.04 1.87 1.93 1um9A1 LYS 161 HB3 -0.11 0.08 0.24 -0.04 1.79 1.97 1um9A1 LYS 161 HG2 -0.06 -0.06 -0.15 -0.04 1.46 1.14 1um9A1 LYS 161 HG3 -0.05 -0.02 0.06 -0.04 1.46 1.40 1um9A1 LYS 161 HD2 -0.08 0.12 -0.03 -0.04 1.69 1.67 1um9A1 LYS 161 HD3 -0.10 -0.08 -0.03 -0.04 1.68 1.43 1um9A1 LYS 161 HE2 -0.04 -0.06 0.04 -0.04 2.99 2.88 1um9A1 LYS 161 HE3 -0.06 0.27 0.06 -0.04 2.99 3.23 1um9A1 LEU 162 H -0.09 0.58 0.03 -0.55 8.37 8.35 1um9A1 LEU 162 HA -0.04 0.04 0.43 -0.75 4.35 4.02 1um9A1 LEU 162 HB2 -0.06 0.03 0.15 -0.04 1.64 1.72 1um9A1 LEU 162 HB3 -0.04 -0.08 0.05 -0.04 1.64 1.53 1um9A1 LEU 162 HG -0.09 0.39 0.14 -0.04 1.64 2.05 1um9A1 LEU 162 HD13 -0.05 -0.04 -0.02 -0.04 0.93 0.77 1um9A1 LEU 162 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.80 1um9A1 LEU 163 H -0.06 0.59 -0.13 -0.55 8.37 8.22 1um9A1 LEU 163 HA -0.02 0.06 0.55 -0.75 4.35 4.18 1um9A1 LEU 163 HB2 -0.05 0.09 0.08 -0.04 1.64 1.72 1um9A1 LEU 163 HB3 -0.02 -0.06 0.11 -0.04 1.64 1.63 1um9A1 LEU 163 HG -0.05 0.01 0.05 -0.04 1.64 1.61 1um9A1 LEU 163 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.80 1um9A1 LEU 163 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 1um9A1 ARG 164 H -0.03 0.33 -0.64 -0.55 8.46 7.56 1um9A1 ARG 164 HA -0.01 0.09 0.37 -0.75 4.34 4.04 1um9A1 ARG 164 HB2 0.01 0.07 -0.06 -0.04 1.90 1.88 1um9A1 ARG 164 HB3 0.01 -0.07 0.21 -0.04 1.80 1.90 1um9A1 ARG 164 HG2 -0.01 0.16 0.07 -0.04 1.67 1.85 1um9A1 ARG 164 HG3 -0.01 0.07 -0.13 -0.04 1.67 1.57 1um9A1 ARG 164 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 1um9A1 ARG 164 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.18 1um9A1 THR 165 H -0.02 0.33 -0.03 -0.55 8.28 8.02 1um9A1 THR 165 HA 0.08 0.15 0.56 -0.75 4.39 4.42 1um9A1 THR 165 HB 0.05 0.00 0.08 -0.04 4.32 4.41 1um9A1 THR 165 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.12 1um9A1 GLY 166 H 0.02 0.17 -0.06 -0.55 8.43 8.01 1um9A1 GLY 166 HA2 0.07 0.10 0.31 -0.51 4.01 3.98 1um9A1 GLY 166 HA3 0.20 0.10 0.59 -0.51 4.01 4.39 1um9A1 GLN 167 H -0.10 -0.08 -0.28 -0.55 8.47 7.47 1um9A1 GLN 167 HA -0.41 0.10 0.50 -0.75 4.36 3.80 1um9A1 GLN 167 HB2 -0.26 -0.08 -0.03 -0.04 2.15 1.74 1um9A1 GLN 167 HB3 -0.32 -0.02 0.10 -0.04 2.02 1.73 1um9A1 GLN 167 HG2 -1.81 0.08 -0.14 -0.04 2.40 0.49 1um9A1 GLN 167 HG3 -0.66 -0.02 -0.17 -0.04 2.39 1.50 1um9A1 GLN 167 HE21 0.24 -0.14 0.01 -0.04 6.97 7.05 1um9A1 GLN 167 HE22 -0.18 0.44 0.15 -0.04 7.69 8.05 1um9A1 VAL 168 H -0.12 0.15 0.26 -0.55 8.24 7.98 1um9A1 VAL 168 HA -0.09 0.34 0.81 -0.75 4.13 4.44 1um9A1 VAL 168 HB -0.01 -0.12 0.02 -0.04 2.12 1.97 1um9A1 VAL 168 HG13 -0.07 -0.00 -0.24 -0.04 0.97 0.62 1um9A1 VAL 168 HG23 -0.02 0.06 -0.21 -0.04 0.95 0.74 1um9A1 ALA 169 H -0.12 0.63 0.31 -0.55 8.40 8.67 1um9A1 ALA 169 HA 0.15 0.22 1.03 -0.75 4.34 4.99 1um9A1 ALA 169 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.29 1um9A1 VAL 170 H 0.12 0.67 0.29 -0.55 8.24 8.78 1um9A1 VAL 170 HA -0.12 0.21 1.01 -0.75 4.13 4.48 1um9A1 VAL 170 HB -0.00 -0.06 -0.01 -0.04 2.12 2.00 1um9A1 VAL 170 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 1um9A1 VAL 170 HG23 0.08 0.04 0.02 -0.04 0.95 1.06 1um9A1 CYS 171 H -0.07 0.70 0.37 -0.55 8.50 8.94 1um9A1 CYS 171 HA 0.27 0.22 0.99 -0.75 4.58 5.29 1um9A1 CYS 171 HB2 0.00 0.02 -0.16 -0.04 2.97 2.79 1um9A1 CYS 171 HB3 0.12 -0.05 0.08 -0.04 2.97 3.08 1um9A1 THR 172 H 0.27 0.47 0.22 -0.55 8.28 8.69 1um9A1 THR 172 HA -0.26 0.46 1.15 -0.75 4.39 4.98 1um9A1 THR 172 HB 0.09 -0.08 0.06 -0.04 4.32 4.35 1um9A1 THR 172 HG23 0.03 -0.00 -0.17 -0.04 1.22 1.04 1um9A1 PHE 173 H -0.62 0.41 0.42 -0.55 8.34 8.00 1um9A1 PHE 173 HA -0.85 0.03 0.56 -0.75 4.62 3.62 1um9A1 PHE 173 HB2 -0.08 -0.08 0.09 -0.04 3.15 3.04 1um9A1 PHE 173 HB3 0.11 0.21 -0.03 -0.04 3.06 3.30 1um9A1 PHE 173 HD2 0.07 0.15 -0.45 -0.04 7.28 7.00 1um9A1 PHE 173 HE2 0.30 -0.01 -0.18 -0.04 7.38 7.44 1um9A1 PHE 173 HZ 0.45 0.02 -0.33 -0.04 7.32 7.41 1um9A1 GLY 174 H -0.49 0.14 0.20 -0.55 8.43 7.74 1um9A1 GLY 174 HA2 -0.08 0.33 0.70 -0.51 4.01 4.45 1um9A1 GLY 174 HA3 -0.08 0.02 0.43 -0.51 4.01 3.87 1um9A1 ASP 175 H 0.04 0.18 0.19 -0.55 8.40 8.25 1um9A1 ASP 175 HA 0.00 0.16 0.43 -0.75 4.63 4.48 1um9A1 ASP 175 HB2 -0.00 0.08 0.05 -0.04 2.71 2.79 1um9A1 ASP 175 HB3 0.03 -0.06 0.07 -0.04 2.70 2.70 1um9A1 GLY 176 H 0.04 0.06 -0.10 -0.55 8.43 7.88 1um9A1 GLY 176 HA2 -0.03 0.14 0.35 -0.51 4.01 3.97 1um9A1 GLY 176 HA3 0.04 0.07 0.28 -0.51 4.01 3.88 1um9A1 ALA 177 H -0.03 0.11 -0.49 -0.55 8.40 7.45 1um9A1 ALA 177 HA -0.05 -0.02 0.30 -0.75 4.34 3.81 1um9A1 ALA 177 HB3 -0.02 0.07 -0.02 -0.04 1.41 1.40 1um9A1 THR 178 H -0.43 0.33 -0.43 -0.55 8.28 7.20 1um9A1 THR 178 HA -2.38 0.05 0.31 -0.75 4.39 1.61 1um9A1 THR 178 HB -1.45 0.01 0.09 -0.04 4.32 2.94 1um9A1 THR 178 HG23 -0.51 -0.02 -0.03 -0.04 1.22 0.62 1um9A1 SER 179 H -0.26 0.26 -0.72 -0.55 8.46 7.19 1um9A1 SER 179 HA -0.15 0.18 0.75 -0.75 4.49 4.51 1um9A1 SER 179 HB2 -0.08 0.11 0.07 -0.04 3.95 4.01 1um9A1 SER 179 HB3 -0.06 -0.05 0.06 -0.04 3.93 3.83 1um9A1 GLU 180 H -0.09 0.39 -0.02 -0.55 8.60 8.33 1um9A1 GLU 180 HA 0.03 0.10 0.56 -0.75 4.29 4.22 1um9A1 GLU 180 HB2 0.07 0.17 0.17 -0.04 2.09 2.46 1um9A1 GLU 180 HB3 0.08 -0.17 0.07 -0.04 1.99 1.92 1um9A1 GLU 180 HG2 0.00 0.08 0.05 -0.04 2.34 2.44 1um9A1 GLU 180 HG3 0.05 -0.13 0.07 -0.04 2.34 2.29 1um9A1 GLY 181 H 0.06 0.16 0.20 -0.55 8.43 8.31 1um9A1 GLY 181 HA2 0.14 0.17 0.44 -0.51 4.01 4.25 1um9A1 GLY 181 HA3 0.08 0.09 0.35 -0.51 4.01 4.03 1um9A1 ASP 182 H 0.09 0.06 -0.10 -0.55 8.40 7.90 1um9A1 ASP 182 HA 0.03 0.10 0.37 -0.75 4.63 4.38 1um9A1 ASP 182 HB2 0.07 -0.09 -0.05 -0.04 2.71 2.59 1um9A1 ASP 182 HB3 0.02 0.13 -0.03 -0.04 2.70 2.78 1um9A1 TRP 183 H 0.23 0.10 -0.55 -0.55 7.97 7.19 1um9A1 TRP 183 HA -0.27 0.05 0.37 -0.75 4.62 4.02 1um9A1 TRP 183 HB2 -0.20 -0.03 0.05 -0.04 3.23 3.01 1um9A1 TRP 183 HB3 -0.09 0.25 0.06 -0.04 3.23 3.41 1um9A1 TRP 183 HD1 -0.92 -0.03 -0.16 -0.04 7.22 6.07 1um9A1 TRP 183 HE1 -1.87 -0.01 -0.20 -0.04 10.20 8.08 1um9A1 TRP 183 HE3 0.10 0.03 -0.17 -0.04 7.59 7.50 1um9A1 TRP 183 HZ2 0.08 -0.04 -0.14 -0.04 7.44 7.30 1um9A1 TRP 183 HZ3 0.25 0.03 -0.07 -0.04 7.13 7.30 1um9A1 TRP 183 HH2 0.21 -0.01 -0.11 -0.04 7.19 7.24 1um9A1 TYR 184 H 0.48 0.33 -0.16 -0.55 8.29 8.38 1um9A1 TYR 184 HA -0.06 0.05 0.32 -0.75 4.56 4.12 1um9A1 TYR 184 HB2 0.39 0.04 0.05 -0.04 3.06 3.50 1um9A1 TYR 184 HB3 0.15 0.07 0.16 -0.04 2.98 3.33 1um9A1 TYR 184 HD2 0.14 -0.01 -0.08 -0.04 7.15 7.15 1um9A1 TYR 184 HE2 -0.10 0.02 -0.06 -0.04 6.85 6.67 1um9A1 ALA 185 H 0.11 0.67 -0.03 -0.55 8.40 8.61 1um9A1 ALA 185 HA -0.17 0.06 0.36 -0.75 4.34 3.83 1um9A1 ALA 185 HB3 0.00 -0.02 0.03 -0.04 1.41 1.39 1um9A1 GLY 186 H -0.22 0.53 -0.30 -0.55 8.43 7.90 1um9A1 GLY 186 HA2 -0.14 0.01 0.39 -0.51 4.01 3.77 1um9A1 GLY 186 HA3 -0.28 0.04 0.11 -0.51 4.01 3.38 1um9A1 ILE 187 H -0.86 0.52 -0.12 -0.55 8.25 7.24 1um9A1 ILE 187 HA -1.10 0.04 0.39 -0.75 4.18 2.75 1um9A1 ILE 187 HB -1.78 0.08 0.03 -0.04 1.89 0.18 1um9A1 ILE 187 HG12 -3.15 -0.02 -0.06 -0.04 1.49 -1.78 1um9A1 ILE 187 HG13 -1.64 0.07 0.02 -0.04 1.21 -0.38 1um9A1 ILE 187 HG23 -1.54 -0.00 -0.18 -0.04 0.93 -0.84 1um9A1 ILE 187 HD13 -1.96 -0.03 -0.13 -0.04 0.88 -1.27 1um9A1 ASN 188 H -0.68 0.52 -0.28 -0.55 8.53 7.55 1um9A1 ASN 188 HA -0.27 0.06 0.40 -0.75 4.76 4.20 1um9A1 ASN 188 HB2 -0.52 0.06 0.08 -0.04 2.88 2.46 1um9A1 ASN 188 HB3 -0.31 0.07 0.12 -0.04 2.79 2.63 1um9A1 ASN 188 HD21 -0.04 -0.03 -0.06 -0.04 7.03 6.86 1um9A1 ASN 188 HD22 -0.11 -0.00 -0.09 -0.04 7.74 7.50 1um9A1 PHE 189 H -0.10 0.42 -0.22 -0.55 8.34 7.88 1um9A1 PHE 189 HA -0.13 0.02 0.42 -0.75 4.62 4.17 1um9A1 PHE 189 HB2 -0.15 0.04 0.13 -0.04 3.15 3.12 1um9A1 PHE 189 HB3 -0.18 0.09 0.12 -0.04 3.06 3.05 1um9A1 PHE 189 HD2 -0.10 -0.01 0.04 -0.04 7.28 7.17 1um9A1 PHE 189 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.23 1um9A1 PHE 189 HZ -0.06 -0.01 -0.04 -0.04 7.32 7.18 1um9A1 ALA 190 H -0.18 0.40 -0.17 -0.55 8.40 7.90 1um9A1 ALA 190 HA -0.28 0.00 0.39 -0.75 4.34 3.69 1um9A1 ALA 190 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 1um9A1 ALA 191 H -0.19 0.53 -0.19 -0.55 8.40 7.99 1um9A1 ALA 191 HA -0.05 0.05 0.45 -0.75 4.34 4.04 1um9A1 ALA 191 HB3 -0.06 0.04 0.10 -0.04 1.41 1.45 1um9A1 VAL 192 H -0.01 0.54 -0.05 -0.55 8.24 8.17 1um9A1 VAL 192 HA 0.02 0.04 0.42 -0.75 4.13 3.85 1um9A1 VAL 192 HB 0.14 0.06 0.16 -0.04 2.12 2.44 1um9A1 VAL 192 HG13 0.06 -0.03 -0.07 -0.04 0.97 0.89 1um9A1 VAL 192 HG23 0.03 0.03 0.07 -0.04 0.95 1.04 1um9A1 GLN 193 H -0.07 0.38 -0.31 -0.55 8.47 7.93 1um9A1 GLN 193 HA -0.04 0.08 0.66 -0.75 4.36 4.32 1um9A1 GLN 193 HB2 -0.30 0.05 0.10 -0.04 2.15 1.96 1um9A1 GLN 193 HB3 -0.19 -0.04 0.06 -0.04 2.02 1.81 1um9A1 GLN 193 HG2 0.01 0.00 -0.03 -0.04 2.40 2.34 1um9A1 GLN 193 HG3 -0.57 -0.09 -0.02 -0.04 2.39 1.67 1um9A1 GLN 193 HE21 0.06 -0.04 -0.02 -0.04 6.97 6.93 1um9A1 GLN 193 HE22 0.17 -0.02 -0.08 -0.04 7.69 7.72 1um9A1 GLY 194 H -0.06 0.38 -0.33 -0.55 8.43 7.87 1um9A1 GLY 194 HA2 -0.04 0.03 0.35 -0.51 4.01 3.84 1um9A1 GLY 194 HA3 -0.04 0.03 0.40 -0.51 4.01 3.89 1um9A1 ALA 195 H -0.13 0.43 -0.06 -0.55 8.40 8.09 1um9A1 ALA 195 HA -0.13 0.17 0.34 -0.75 4.34 3.96 1um9A1 ALA 195 HB3 -0.21 -0.06 -0.05 -0.04 1.41 1.04 1um9A1 PRO 196 HA -0.09 0.12 0.41 -0.51 4.44 4.37 1um9A1 PRO 196 HB2 -0.09 -0.03 0.14 -0.04 2.28 2.26 1um9A1 PRO 196 HB3 -0.07 0.27 0.04 -0.04 2.02 2.22 1um9A1 PRO 196 HG2 -0.14 -0.14 0.14 -0.04 2.03 1.85 1um9A1 PRO 196 HG3 -0.10 0.05 0.05 -0.04 2.03 1.99 1um9A1 PRO 196 HD2 -0.15 0.07 -0.02 -0.04 3.68 3.54 1um9A1 PRO 196 HD3 -0.10 0.22 0.18 -0.04 3.65 3.91 1um9A1 ALA 197 H -0.16 0.62 0.07 -0.55 8.40 8.38 1um9A1 ALA 197 HA -0.30 0.26 1.00 -0.75 4.34 4.55 1um9A1 ALA 197 HB3 -0.47 -0.02 -0.13 -0.04 1.41 0.74 1um9A1 VAL 198 H -0.38 0.63 0.32 -0.55 8.24 8.26 1um9A1 VAL 198 HA -0.21 0.14 1.01 -0.75 4.13 4.31 1um9A1 VAL 198 HB -0.13 -0.07 0.08 -0.04 2.12 1.95 1um9A1 VAL 198 HG13 -0.06 -0.02 -0.22 -0.04 0.97 0.62 1um9A1 VAL 198 HG23 -0.10 0.03 -0.35 -0.04 0.95 0.49 1um9A1 PHE 199 H 0.00 0.70 0.32 -0.55 8.34 8.80 1um9A1 PHE 199 HA 0.12 0.21 0.96 -0.75 4.62 5.15 1um9A1 PHE 199 HB2 0.05 0.01 0.21 -0.04 3.15 3.38 1um9A1 PHE 199 HB3 0.36 -0.05 -0.01 -0.04 3.06 3.32 1um9A1 PHE 199 HD2 -0.09 0.06 -0.06 -0.04 7.28 7.15 1um9A1 PHE 199 HE2 -0.28 0.06 -0.11 -0.04 7.38 7.01 1um9A1 PHE 199 HZ -0.31 0.01 -0.15 -0.04 7.32 6.83 1um9A1 ILE 200 H -0.04 0.91 0.40 -0.55 8.25 8.97 1um9A1 ILE 200 HA -0.04 0.25 1.15 -0.75 4.18 4.79 1um9A1 ILE 200 HB -0.11 -0.05 0.01 -0.04 1.89 1.70 1um9A1 ILE 200 HG12 -0.04 0.00 -0.26 -0.04 1.49 1.15 1um9A1 ILE 200 HG13 -0.04 0.02 -0.48 -0.04 1.21 0.66 1um9A1 ILE 200 HG23 -0.08 -0.02 -0.21 -0.04 0.93 0.58 1um9A1 ILE 200 HD13 -0.04 -0.00 -0.15 -0.04 0.88 0.64 1um9A1 ALA 201 H -0.10 0.65 0.38 -0.55 8.40 8.77 1um9A1 ALA 201 HA -0.68 0.30 0.89 -0.75 4.34 4.10 1um9A1 ALA 201 HB3 0.14 -0.04 -0.02 -0.04 1.41 1.46 1um9A1 GLU 202 H -0.17 0.70 0.25 -0.55 8.60 8.83 1um9A1 GLU 202 HA -0.06 0.18 0.77 -0.75 4.29 4.43 1um9A1 GLU 202 HB2 0.22 -0.01 0.15 -0.04 2.09 2.40 1um9A1 GLU 202 HB3 0.14 -0.03 0.07 -0.04 1.99 2.12 1um9A1 GLU 202 HG2 0.04 0.00 -0.07 -0.04 2.34 2.28 1um9A1 GLU 202 HG3 0.02 0.04 -0.13 -0.04 2.34 2.23 1um9A1 ASN 203 H -0.06 0.54 -0.08 -0.55 8.53 8.38 1um9A1 ASN 203 HA 0.01 -0.04 0.71 -0.75 4.76 4.69 1um9A1 ASN 203 HB2 0.01 -0.01 -0.09 -0.04 2.88 2.75 1um9A1 ASN 203 HB3 -0.03 0.01 0.02 -0.04 2.79 2.75 1um9A1 ASN 203 HD21 0.22 0.07 -0.10 -0.04 7.03 7.19 1um9A1 ASN 203 HD22 -0.02 -0.04 -0.06 -0.04 7.74 7.57 1um9A1 ASN 204 H 0.04 0.13 0.18 -0.55 8.53 8.33 1um9A1 ASN 204 HA -0.10 0.11 0.37 -0.75 4.76 4.38 1um9A1 ASN 204 HB2 0.10 0.04 0.08 -0.04 2.88 3.06 1um9A1 ASN 204 HB3 0.07 -0.03 0.25 -0.04 2.79 3.04 1um9A1 ASN 204 HD21 0.07 0.13 0.02 -0.04 7.03 7.21 1um9A1 ASN 204 HD22 0.10 -0.02 0.06 -0.04 7.74 7.83 1um9A1 PHE 205 H -0.16 0.57 0.30 -0.55 8.34 8.51 1um9A1 PHE 205 HA -0.12 0.11 0.39 -0.75 4.62 4.24 1um9A1 PHE 205 HB2 -0.19 -0.05 0.04 -0.04 3.15 2.92 1um9A1 PHE 205 HB3 -0.46 0.05 0.10 -0.04 3.06 2.71 1um9A1 PHE 205 HD2 -0.04 -0.02 0.02 -0.04 7.28 7.20 1um9A1 PHE 205 HE2 0.03 0.01 0.54 -0.04 7.38 7.92 1um9A1 PHE 205 HZ 0.02 0.02 0.08 -0.04 7.32 7.41 1um9A1 PRO 219 HA 0.04 -0.12 0.22 -0.51 4.44 4.07 1um9A1 PRO 219 HB2 0.03 0.06 -0.10 -0.04 2.28 2.23 1um9A1 PRO 219 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 1um9A1 PRO 219 HG2 0.01 -0.02 0.05 -0.04 2.03 2.04 1um9A1 PRO 219 HG3 0.00 0.01 0.00 -0.04 2.03 2.01 1um9A1 PRO 219 HD2 0.02 -0.02 0.03 -0.04 3.68 3.67 1um9A1 PRO 219 HD3 0.01 0.00 0.03 -0.04 3.65 3.65 1um9A1 THR 220 H 0.06 0.07 0.06 -0.55 8.28 7.92 1um9A1 THR 220 HA 0.04 0.18 0.45 -0.75 4.39 4.31 1um9A1 THR 220 HB 0.00 -0.11 0.12 -0.04 4.32 4.29 1um9A1 THR 220 HG23 0.01 0.06 0.01 -0.04 1.22 1.26 1um9A1 ILE 221 H 0.04 0.13 0.11 -0.55 8.25 7.98 1um9A1 ILE 221 HA 0.07 0.22 0.46 -0.75 4.18 4.17 1um9A1 ILE 221 HB 0.08 -0.07 0.06 -0.04 1.89 1.93 1um9A1 ILE 221 HG12 -0.02 0.12 -0.02 -0.04 1.49 1.53 1um9A1 ILE 221 HG13 0.03 -0.03 0.02 -0.04 1.21 1.19 1um9A1 ILE 221 HG23 0.22 0.02 -0.15 -0.04 0.93 0.98 1um9A1 ILE 221 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 1um9A1 ALA 222 H 0.08 0.04 -0.09 -0.55 8.40 7.88 1um9A1 ALA 222 HA 0.11 0.14 0.30 -0.75 4.34 4.14 1um9A1 ALA 222 HB3 0.01 0.03 -0.22 -0.04 1.41 1.19 1um9A1 ASP 223 H 0.14 0.02 -0.57 -0.55 8.40 7.45 1um9A1 ASP 223 HA 0.24 0.09 0.32 -0.75 4.63 4.52 1um9A1 ASP 223 HB2 0.11 0.20 -0.05 -0.04 2.71 2.92 1um9A1 ASP 223 HB3 0.13 0.05 -0.01 -0.04 2.70 2.83 1um9A1 LYS 224 H 0.18 0.34 -0.53 -0.55 8.42 7.86 1um9A1 LYS 224 HA 0.10 0.04 0.37 -0.75 4.32 4.09 1um9A1 LYS 224 HB2 0.43 0.18 0.04 -0.04 1.87 2.48 1um9A1 LYS 224 HB3 0.43 -0.02 0.03 -0.04 1.79 2.19 1um9A1 LYS 224 HG2 0.09 -0.02 -0.02 -0.04 1.46 1.47 1um9A1 LYS 224 HG3 0.11 0.08 0.05 -0.04 1.46 1.67 1um9A1 LYS 224 HD2 -0.04 -0.08 0.03 -0.04 1.69 1.56 1um9A1 LYS 224 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 1um9A1 LYS 224 HE2 -0.04 0.02 -0.12 -0.04 2.99 2.81 1um9A1 LYS 224 HE3 -0.21 -0.01 -0.06 -0.04 2.99 2.66 1um9A1 ALA 225 H 0.23 0.42 -0.43 -0.55 8.40 8.08 1um9A1 ALA 225 HA 0.40 0.03 0.28 -0.75 4.34 4.30 1um9A1 ALA 225 HB3 0.19 0.05 -0.07 -0.04 1.41 1.54 1um9A1 HIS 226 H 0.02 0.40 -0.38 -0.55 8.41 7.89 1um9A1 HIS 226 HA -0.01 0.05 0.37 -0.75 4.63 4.30 1um9A1 HIS 226 HB2 -0.11 0.12 0.09 -0.04 3.26 3.32 1um9A1 HIS 226 HB3 -0.13 -0.03 0.00 -0.04 3.20 3.00 1um9A1 HIS 226 HD2 -0.28 0.03 0.11 -0.04 6.97 6.78 1um9A1 HIS 226 HE1 -0.95 0.00 -0.02 -0.04 7.75 6.73 1um9A1 ALA 227 H -0.13 0.46 -0.36 -0.55 8.40 7.82 1um9A1 ALA 227 HA -0.11 0.04 0.43 -0.75 4.34 3.95 1um9A1 ALA 227 HB3 -0.38 0.01 0.08 -0.04 1.41 1.08 1um9A1 PHE 228 H -0.10 0.44 -0.39 -0.55 8.34 7.74 1um9A1 PHE 228 HA -0.04 0.17 0.87 -0.75 4.62 4.87 1um9A1 PHE 228 HB2 -0.05 0.03 -0.05 -0.04 3.15 3.03 1um9A1 PHE 228 HB3 -0.11 0.01 0.02 -0.04 3.06 2.94 1um9A1 PHE 228 HD2 -0.18 0.03 -0.10 -0.04 7.28 6.98 1um9A1 PHE 228 HE2 -0.59 -0.02 -0.14 -0.04 7.38 6.60 1um9A1 PHE 228 HZ -0.34 -0.09 -0.09 -0.04 7.32 6.76 1um9A1 GLY 229 H 0.10 0.16 -0.05 -0.55 8.43 8.09 1um9A1 GLY 229 HA2 0.10 -0.04 0.30 -0.51 4.01 3.86 1um9A1 GLY 229 HA3 0.08 0.07 0.47 -0.51 4.01 4.12 1um9A1 ILE 230 H 0.17 0.22 -0.09 -0.55 8.25 8.01 1um9A1 ILE 230 HA 0.07 0.31 0.91 -0.75 4.18 4.71 1um9A1 ILE 230 HB 0.05 0.33 0.00 -0.04 1.89 2.23 1um9A1 ILE 230 HG12 0.25 -0.04 -0.05 -0.04 1.49 1.61 1um9A1 ILE 230 HG13 0.11 -0.03 -0.40 -0.04 1.21 0.85 1um9A1 ILE 230 HG23 0.06 0.01 -0.26 -0.04 0.93 0.70 1um9A1 ILE 230 HD13 0.01 -0.03 -0.28 -0.04 0.88 0.53 1um9A1 PRO 231 HA -0.25 -0.01 0.53 -0.51 4.44 4.20 1um9A1 PRO 231 HB2 -0.45 -0.05 -0.04 -0.04 2.28 1.70 1um9A1 PRO 231 HB3 -0.13 0.03 0.07 -0.04 2.02 1.96 1um9A1 PRO 231 HG2 0.05 -0.06 0.16 -0.04 2.03 2.14 1um9A1 PRO 231 HG3 0.06 0.09 0.05 -0.04 2.03 2.19 1um9A1 PRO 231 HD2 0.03 0.40 0.29 -0.04 3.68 4.37 1um9A1 PRO 231 HD3 0.03 0.15 0.14 -0.04 3.65 3.93 1um9A1 GLY 232 H -1.50 0.13 0.25 -0.55 8.43 6.76 1um9A1 GLY 232 HA2 -0.29 0.33 1.11 -0.51 4.01 4.65 1um9A1 GLY 232 HA3 -0.53 0.12 0.43 -0.51 4.01 3.52 1um9A1 TYR 233 H -0.07 0.62 0.42 -0.55 8.29 8.71 1um9A1 TYR 233 HA -0.19 0.10 1.10 -0.75 4.56 4.82 1um9A1 TYR 233 HB2 -0.11 -0.06 0.09 -0.04 3.06 2.94 1um9A1 TYR 233 HB3 -0.13 -0.00 -0.07 -0.04 2.98 2.74 1um9A1 TYR 233 HD2 -0.08 0.08 -0.19 -0.04 7.15 6.92 1um9A1 TYR 233 HE2 -0.02 0.12 -0.28 -0.04 6.85 6.62 1um9A1 LEU 234 H 0.03 0.25 0.19 -0.55 8.37 8.30 1um9A1 LEU 234 HA -0.01 0.12 0.98 -0.75 4.35 4.69 1um9A1 LEU 234 HB2 -0.00 -0.07 -0.00 -0.04 1.64 1.53 1um9A1 LEU 234 HB3 0.00 0.09 0.08 -0.04 1.64 1.77 1um9A1 LEU 234 HG -0.06 -0.08 -0.27 -0.04 1.64 1.20 1um9A1 LEU 234 HD13 -0.11 -0.02 0.05 -0.04 0.93 0.81 1um9A1 LEU 234 HD23 -0.05 0.02 -0.26 -0.04 0.89 0.55 1um9A1 VAL 235 H -0.04 0.82 0.39 -0.55 8.24 8.86 1um9A1 VAL 235 HA -0.04 0.08 1.05 -0.75 4.13 4.46 1um9A1 VAL 235 HB -0.07 -0.03 -0.14 -0.04 2.12 1.85 1um9A1 VAL 235 HG13 -0.10 0.04 -0.27 -0.04 0.97 0.61 1um9A1 VAL 235 HG23 -0.11 0.02 -0.30 -0.04 0.95 0.51 1um9A1 ASP 236 H -0.03 0.67 0.15 -0.55 8.40 8.64 1um9A1 ASP 236 HA 0.00 0.13 0.68 -0.75 4.63 4.68 1um9A1 ASP 236 HB2 0.01 0.15 -0.01 -0.04 2.71 2.81 1um9A1 ASP 236 HB3 -0.00 -0.07 0.29 -0.04 2.70 2.88 1um9A1 GLY 237 H -0.01 0.44 0.32 -0.55 8.43 8.63 1um9A1 GLY 237 HA2 -0.03 0.03 0.24 -0.51 4.01 3.74 1um9A1 GLY 237 HA3 -0.04 0.04 -0.10 -0.51 4.01 3.40 1um9A1 MET 238 H 0.04 0.11 -0.48 -0.55 8.47 7.60 1um9A1 MET 238 HA 0.03 0.07 0.77 -0.75 4.52 4.64 1um9A1 MET 238 HB2 0.06 -0.00 0.02 -0.04 2.15 2.19 1um9A1 MET 238 HB3 0.04 0.17 0.18 -0.04 2.03 2.38 1um9A1 MET 238 HG2 0.22 0.05 0.03 -0.04 2.63 2.89 1um9A1 MET 238 HG3 0.14 0.05 0.02 -0.04 2.56 2.73 1um9A1 MET 238 HE3 0.13 0.07 0.00 -0.04 2.10 2.25 1um9A1 ASP 239 H -0.00 0.51 -0.30 -0.55 8.40 8.05 1um9A1 ASP 239 HA -0.01 0.17 0.79 -0.75 4.63 4.83 1um9A1 ASP 239 HB2 0.00 0.11 0.11 -0.04 2.71 2.89 1um9A1 ASP 239 HB3 -0.01 0.21 0.32 -0.04 2.70 3.18 1um9A1 VAL 240 H -0.14 0.28 0.06 -0.55 8.24 7.89 1um9A1 VAL 240 HA -0.10 0.15 0.23 -0.75 4.13 3.67 1um9A1 VAL 240 HB -0.27 -0.02 0.06 -0.04 2.12 1.86 1um9A1 VAL 240 HG13 -1.03 0.01 -0.07 -0.04 0.97 -0.16 1um9A1 VAL 240 HG23 -0.22 0.07 -0.03 -0.04 0.95 0.72 1um9A1 LEU 241 H -0.14 0.06 -0.20 -0.55 8.37 7.55 1um9A1 LEU 241 HA 0.09 0.19 0.52 -0.75 4.35 4.40 1um9A1 LEU 241 HB2 0.08 -0.09 0.00 -0.04 1.64 1.59 1um9A1 LEU 241 HB3 0.49 0.07 -0.04 -0.04 1.64 2.12 1um9A1 LEU 241 HG -0.26 -0.06 -0.02 -0.04 1.64 1.26 1um9A1 LEU 241 HD13 -0.21 0.03 -0.05 -0.04 0.93 0.66 1um9A1 LEU 241 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.78 1um9A1 ALA 242 H 0.03 0.03 -0.18 -0.55 8.40 7.73 1um9A1 ALA 242 HA 0.10 0.09 0.32 -0.75 4.34 4.10 1um9A1 ALA 242 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 1um9A1 SER 243 H -0.01 0.50 -0.23 -0.55 8.46 8.17 1um9A1 SER 243 HA -0.09 0.01 0.30 -0.75 4.49 3.96 1um9A1 SER 243 HB2 -0.02 0.09 -0.04 -0.04 3.95 3.94 1um9A1 SER 243 HB3 -0.03 0.00 -0.09 -0.04 3.93 3.76 1um9A1 TYR 244 H 0.09 0.44 -0.24 -0.55 8.29 8.03 1um9A1 TYR 244 HA -0.09 0.09 0.31 -0.75 4.56 4.12 1um9A1 TYR 244 HB2 -0.13 0.02 0.13 -0.04 3.06 3.03 1um9A1 TYR 244 HB3 -0.16 -0.06 0.21 -0.04 2.98 2.93 1um9A1 TYR 244 HD2 -0.61 0.02 -0.09 -0.04 7.15 6.42 1um9A1 TYR 244 HE2 -0.36 0.14 -0.27 -0.04 6.85 6.32 1um9A1 TYR 245 H 0.23 0.59 -0.11 -0.55 8.29 8.45 1um9A1 TYR 245 HA -0.16 0.10 0.39 -0.75 4.56 4.14 1um9A1 TYR 245 HB2 0.30 0.06 0.08 -0.04 3.06 3.45 1um9A1 TYR 245 HB3 0.45 -0.00 -0.09 -0.04 2.98 3.30 1um9A1 TYR 245 HD2 0.33 0.08 -0.02 -0.04 7.15 7.50 1um9A1 TYR 245 HE2 0.35 -0.01 -0.04 -0.04 6.85 7.11 1um9A1 VAL 246 H -0.26 0.46 -0.25 -0.55 8.24 7.65 1um9A1 VAL 246 HA -0.68 0.06 0.41 -0.75 4.13 3.16 1um9A1 VAL 246 HB -0.36 0.05 0.03 -0.04 2.12 1.79 1um9A1 VAL 246 HG13 -0.62 -0.02 -0.19 -0.04 0.97 0.11 1um9A1 VAL 246 HG23 -1.03 0.01 -0.02 -0.04 0.95 -0.13 1um9A1 VAL 247 H -0.21 0.50 -0.20 -0.55 8.24 7.78 1um9A1 VAL 247 HA -0.16 -0.00 0.31 -0.75 4.13 3.54 1um9A1 VAL 247 HB -0.15 0.14 0.03 -0.04 2.12 2.10 1um9A1 VAL 247 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 1um9A1 VAL 247 HG23 -0.10 -0.01 -0.06 -0.04 0.95 0.74 1um9A1 LYS 248 H -0.31 0.59 -0.17 -0.55 8.42 7.97 1um9A1 LYS 248 HA -0.19 0.14 0.41 -0.75 4.32 3.92 1um9A1 LYS 248 HB2 -0.76 0.04 0.11 -0.04 1.87 1.21 1um9A1 LYS 248 HB3 -0.39 -0.01 0.13 -0.04 1.79 1.49 1um9A1 LYS 248 HG2 -0.16 -0.07 -0.08 -0.04 1.46 1.10 1um9A1 LYS 248 HG3 -0.11 -0.03 -0.16 -0.04 1.46 1.12 1um9A1 LYS 248 HD2 -0.13 0.21 0.08 -0.04 1.69 1.81 1um9A1 LYS 248 HD3 -0.34 -0.04 -0.00 -0.04 1.68 1.26 1um9A1 LYS 248 HE2 0.03 -0.07 -0.05 -0.04 2.99 2.86 1um9A1 LYS 248 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1um9A1 GLU 249 H -0.10 0.46 -0.31 -0.55 8.60 8.10 1um9A1 GLU 249 HA -0.00 0.05 0.41 -0.75 4.29 3.99 1um9A1 GLU 249 HB2 0.14 0.01 0.10 -0.04 2.09 2.30 1um9A1 GLU 249 HB3 -0.06 0.07 0.13 -0.04 1.99 2.09 1um9A1 GLU 249 HG2 0.02 0.01 -0.21 -0.04 2.34 2.12 1um9A1 GLU 249 HG3 0.05 0.07 0.05 -0.04 2.34 2.48 1um9A1 ALA 250 H -0.14 0.43 -0.25 -0.55 8.40 7.90 1um9A1 ALA 250 HA -0.01 0.05 0.35 -0.75 4.34 3.98 1um9A1 ALA 250 HB3 -0.07 0.01 0.01 -0.04 1.41 1.32 1um9A1 VAL 251 H -0.08 0.57 -0.22 -0.55 8.24 7.96 1um9A1 VAL 251 HA -0.05 -0.01 0.33 -0.75 4.13 3.65 1um9A1 VAL 251 HB -0.06 0.15 0.15 -0.04 2.12 2.32 1um9A1 VAL 251 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.80 1um9A1 VAL 251 HG23 -0.06 0.03 -0.14 -0.04 0.95 0.74 1um9A1 GLU 252 H -0.03 0.54 -0.17 -0.55 8.60 8.39 1um9A1 GLU 252 HA 0.01 0.03 0.42 -0.75 4.29 3.99 1um9A1 GLU 252 HB2 0.00 0.09 0.14 -0.04 2.09 2.28 1um9A1 GLU 252 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 1um9A1 GLU 252 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 1um9A1 GLU 252 HG3 -0.02 0.47 0.12 -0.04 2.34 2.87 1um9A1 ARG 253 H -0.01 0.53 -0.19 -0.55 8.46 8.24 1um9A1 ARG 253 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 1um9A1 ARG 253 HB2 0.03 -0.06 0.06 -0.04 1.90 1.89 1um9A1 ARG 253 HB3 0.01 0.10 0.12 -0.04 1.80 1.99 1um9A1 ARG 253 HG2 0.01 0.19 -0.47 -0.04 1.67 1.36 1um9A1 ARG 253 HG3 0.02 -0.10 -0.06 -0.04 1.67 1.49 1um9A1 ARG 253 HD2 0.06 -0.01 -0.14 -0.04 3.22 3.09 1um9A1 ARG 253 HD3 0.04 0.11 -0.12 -0.04 3.22 3.21 1um9A1 ALA 254 H -0.02 0.50 -0.24 -0.55 8.40 8.09 1um9A1 ALA 254 HA -0.03 0.09 0.32 -0.75 4.34 3.96 1um9A1 ALA 254 HB3 -0.06 -0.02 -0.05 -0.04 1.41 1.24 1um9A1 ARG 255 H -0.01 0.61 -0.17 -0.55 8.46 8.33 1um9A1 ARG 255 HA 0.00 0.06 0.32 -0.75 4.34 3.97 1um9A1 ARG 255 HB2 0.02 0.19 0.14 -0.04 1.90 2.21 1um9A1 ARG 255 HB3 0.02 -0.01 0.04 -0.04 1.80 1.80 1um9A1 ARG 255 HG2 0.06 -0.05 0.09 -0.04 1.67 1.73 1um9A1 ARG 255 HG3 0.07 0.08 -0.01 -0.04 1.67 1.77 1um9A1 ARG 255 HD2 0.05 -0.06 -0.02 -0.04 3.22 3.15 1um9A1 ARG 255 HD3 0.12 -0.01 0.03 -0.04 3.22 3.32 1um9A1 ARG 256 H 0.00 0.45 -0.39 -0.55 8.46 7.97 1um9A1 ARG 256 HA 0.01 0.10 0.74 -0.75 4.34 4.43 1um9A1 ARG 256 HB2 0.01 -0.10 0.16 -0.04 1.90 1.92 1um9A1 ARG 256 HB3 0.01 0.01 0.07 -0.04 1.80 1.85 1um9A1 ARG 256 HG2 0.01 0.16 0.09 -0.04 1.67 1.89 1um9A1 ARG 256 HG3 0.00 -0.03 -0.14 -0.04 1.67 1.47 1um9A1 ARG 256 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.13 1um9A1 ARG 256 HD3 0.01 -0.07 0.02 -0.04 3.22 3.14 1um9A1 GLY 257 H -0.01 0.52 -0.47 -0.55 8.43 7.92 1um9A1 GLY 257 HA2 -0.03 0.07 0.35 -0.51 4.01 3.90 1um9A1 GLY 257 HA3 -0.01 0.01 0.52 -0.51 4.01 4.01 1um9A1 GLU 258 H -0.01 0.52 -0.02 -0.55 8.60 8.55 1um9A1 GLU 258 HA -0.00 0.13 0.74 -0.75 4.29 4.40 1um9A1 GLU 258 HB2 0.01 0.06 0.00 -0.04 2.09 2.12 1um9A1 GLU 258 HB3 0.01 -0.09 0.14 -0.04 1.99 2.00 1um9A1 GLU 258 HG2 0.01 -0.02 -0.08 -0.04 2.34 2.20 1um9A1 GLU 258 HG3 0.00 0.08 -0.20 -0.04 2.34 2.18 1um9A1 GLY 259 H -0.03 0.08 -0.35 -0.55 8.43 7.59 1um9A1 GLY 259 HA2 -0.04 0.07 -0.02 -0.51 4.01 3.50 1um9A1 GLY 259 HA3 -0.01 0.13 0.57 -0.51 4.01 4.19 1um9A1 PRO 260 HA -0.05 0.21 0.67 -0.51 4.44 4.76 1um9A1 PRO 260 HB2 0.15 -0.12 0.05 -0.04 2.28 2.32 1um9A1 PRO 260 HB3 0.00 -0.02 0.16 -0.04 2.02 2.11 1um9A1 PRO 260 HG2 -0.00 -0.02 -0.04 -0.04 2.03 1.93 1um9A1 PRO 260 HG3 -0.02 -0.10 -0.29 -0.04 2.03 1.58 1um9A1 PRO 260 HD2 -0.02 0.13 0.22 -0.04 3.68 3.96 1um9A1 PRO 260 HD3 -0.05 0.26 0.06 -0.04 3.65 3.88 1um9A1 SER 261 H 0.03 0.27 0.39 -0.55 8.46 8.60 1um9A1 SER 261 HA 0.07 0.25 0.74 -0.75 4.49 4.79 1um9A1 SER 261 HB2 0.07 -0.12 -0.03 -0.04 3.95 3.83 1um9A1 SER 261 HB3 0.22 -0.05 -0.02 -0.04 3.93 4.04 1um9A1 LEU 262 H 0.07 0.66 0.29 -0.55 8.37 8.84 1um9A1 LEU 262 HA 0.24 0.30 1.03 -0.75 4.35 5.17 1um9A1 LEU 262 HB2 0.18 0.05 -0.05 -0.04 1.64 1.79 1um9A1 LEU 262 HB3 0.14 -0.02 0.20 -0.04 1.64 1.92 1um9A1 LEU 262 HG 0.26 -0.16 -0.30 -0.04 1.64 1.39 1um9A1 LEU 262 HD13 0.52 0.05 -0.11 -0.04 0.93 1.34 1um9A1 LEU 262 HD23 0.44 -0.01 -0.12 -0.04 0.89 1.16 1um9A1 VAL 263 H 0.14 0.84 0.34 -0.55 8.24 9.01 1um9A1 VAL 263 HA 0.13 0.11 1.08 -0.75 4.13 4.69 1um9A1 VAL 263 HB -0.00 -0.02 0.04 -0.04 2.12 2.10 1um9A1 VAL 263 HG13 -0.05 -0.03 -0.27 -0.04 0.97 0.57 1um9A1 VAL 263 HG23 0.03 0.03 -0.27 -0.04 0.95 0.70 1um9A1 GLU 264 H 0.05 0.91 0.36 -0.55 8.60 9.38 1um9A1 GLU 264 HA 0.02 0.13 1.07 -0.75 4.29 4.75 1um9A1 GLU 264 HB2 0.06 -0.05 0.03 -0.04 2.09 2.10 1um9A1 GLU 264 HB3 0.01 0.02 0.37 -0.04 1.99 2.35 1um9A1 GLU 264 HG2 -0.05 0.02 -0.28 -0.04 2.34 1.99 1um9A1 GLU 264 HG3 0.01 0.03 -0.01 -0.04 2.34 2.32 1um9A1 LEU 265 H -0.05 0.76 0.30 -0.55 8.37 8.83 1um9A1 LEU 265 HA -0.05 0.12 0.77 -0.75 4.35 4.43 1um9A1 LEU 265 HB2 -0.06 0.04 0.24 -0.04 1.64 1.82 1um9A1 LEU 265 HB3 -0.05 -0.07 0.01 -0.04 1.64 1.48 1um9A1 LEU 265 HG -0.06 0.05 -0.19 -0.04 1.64 1.40 1um9A1 LEU 265 HD13 -0.04 -0.00 -0.09 -0.04 0.93 0.75 1um9A1 LEU 265 HD23 -0.07 0.01 -0.22 -0.04 0.89 0.57 1um9A1 ARG 266 H -0.07 0.60 0.31 -0.55 8.46 8.76 1um9A1 ARG 266 HA -0.10 0.17 0.78 -0.75 4.34 4.44 1um9A1 ARG 266 HB2 -0.09 -0.05 0.30 -0.04 1.90 2.02 1um9A1 ARG 266 HB3 -0.17 0.09 0.10 -0.04 1.80 1.78 1um9A1 ARG 266 HG2 -0.15 -0.10 -0.05 -0.04 1.67 1.32 1um9A1 ARG 266 HG3 -0.19 0.05 0.07 -0.04 1.67 1.56 1um9A1 ARG 266 HD2 -0.55 0.04 0.04 -0.04 3.22 2.71 1um9A1 ARG 266 HD3 -0.45 -0.08 -0.02 -0.04 3.22 2.63 1um9A1 VAL 267 H -0.16 0.65 0.34 -0.55 8.24 8.52 1um9A1 VAL 267 HA 0.05 0.14 0.80 -0.75 4.13 4.36 1um9A1 VAL 267 HB -0.16 0.12 -0.03 -0.04 2.12 2.01 1um9A1 VAL 267 HG13 -0.16 0.03 -0.27 -0.04 0.97 0.53 1um9A1 VAL 267 HG23 -0.54 -0.01 -0.43 -0.04 0.95 -0.07 1um9A1 TYR 268 H 0.16 0.28 0.02 -0.55 8.29 8.20 1um9A1 TYR 268 HA 0.05 0.10 0.73 -0.75 4.56 4.69 1um9A1 TYR 268 HB2 0.05 -0.06 0.04 -0.04 3.06 3.06 1um9A1 TYR 268 HB3 0.07 0.09 -0.11 -0.04 2.98 2.98 1um9A1 TYR 268 HD2 0.05 -0.07 -0.18 -0.04 7.15 6.91 1um9A1 TYR 268 HE2 0.08 -0.03 -0.09 -0.04 6.85 6.78 1um9A1 ARG 269 H 0.11 0.12 -0.07 -0.55 8.46 8.06 1um9A1 ARG 269 HA 0.21 0.15 0.63 -0.75 4.34 4.58 1um9A1 ARG 269 HB2 0.15 -0.12 0.06 -0.04 1.90 1.94 1um9A1 ARG 269 HB3 0.11 0.26 -0.09 -0.04 1.80 2.04 1um9A1 ARG 269 HG2 0.20 -0.00 -0.08 -0.04 1.67 1.75 1um9A1 ARG 269 HG3 0.48 -0.14 -0.09 -0.04 1.67 1.88 1um9A1 ARG 269 HD2 0.04 0.08 -0.19 -0.04 3.22 3.11 1um9A1 ARG 269 HD3 -0.03 0.26 0.02 -0.04 3.22 3.43 1um9A1 TYR 270 H 0.25 0.29 1.79 -0.55 8.29 10.06 1um9A1 TYR 270 HA 0.07 0.08 1.41 -0.75 4.56 5.36 1um9A1 TYR 270 HB2 0.05 -0.01 0.03 -0.04 3.06 3.09 1um9A1 TYR 270 HB3 0.05 -0.12 -0.22 -0.04 2.98 2.65 1um9A1 TYR 270 HD2 0.03 -0.04 -0.04 -0.04 7.15 7.07 1um9A1 TYR 270 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.79 1um9A1 GLY 271 H 0.10 -0.07 -0.07 -0.55 8.43 7.85 1um9A1 GLY 271 HA2 -0.35 0.08 0.38 -0.51 4.01 3.62 1um9A1 GLY 271 HA3 -0.06 -0.04 0.31 -0.51 4.01 3.71 1um9A1 PRO 272 HA 0.01 0.09 0.47 -0.51 4.44 4.51 1um9A1 PRO 272 HB2 0.03 -0.01 0.06 -0.04 2.28 2.31 1um9A1 PRO 272 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 1um9A1 PRO 272 HG2 -0.02 0.05 0.03 -0.04 2.03 2.05 1um9A1 PRO 272 HG3 -0.03 0.06 0.07 -0.04 2.03 2.10 1um9A1 PRO 272 HD2 -0.06 0.02 0.22 -0.04 3.68 3.82 1um9A1 PRO 272 HD3 -0.10 0.14 0.19 -0.04 3.65 3.84 1um9A1 HIS 273 H 0.15 0.10 0.08 -0.55 8.41 8.21 1um9A1 HIS 273 HA 0.08 0.08 0.20 -0.75 4.63 4.24 1um9A1 HIS 273 HB2 0.06 0.00 0.12 -0.04 3.26 3.41 1um9A1 HIS 273 HB3 0.06 0.02 0.10 -0.04 3.20 3.34 1um9A1 HIS 273 HD2 0.12 -0.03 0.06 -0.04 6.97 7.07 1um9A1 HIS 273 HE1 0.12 0.03 0.02 -0.04 7.75 7.88 1um9A1 ARG 292 HA -0.04 0.01 0.26 -0.75 4.34 3.81 1um9A1 LYS 293 H -0.03 0.20 0.12 -0.55 8.42 8.15 1um9A1 LYS 293 HA -0.02 0.13 0.60 -0.75 4.32 4.28 1um9A1 LYS 294 H -0.06 0.14 -0.29 -0.55 8.42 7.67 1um9A1 LYS 294 HA -0.06 0.23 0.83 -0.75 4.32 4.57 1um9A1 LYS 294 HB2 -0.15 0.05 -0.01 -0.04 1.87 1.73 1um9A1 LYS 294 HB3 -0.18 -0.04 0.03 -0.04 1.79 1.56 1um9A1 LYS 294 HG2 -0.21 0.04 -0.10 -0.04 1.46 1.15 1um9A1 LYS 294 HG3 -0.19 -0.07 -0.13 -0.04 1.46 1.03 1um9A1 LYS 294 HD2 -0.75 0.03 -0.05 -0.04 1.69 0.88 1um9A1 LYS 294 HD3 -1.29 -0.02 -0.06 -0.04 1.68 0.27 1um9A1 LYS 294 HE2 -0.25 -0.01 -0.04 -0.04 2.99 2.64 1um9A1 LYS 294 HE3 -0.58 0.04 -0.04 -0.04 2.99 2.37 1um9A1 ASP 295 H -0.02 0.17 -0.22 -0.55 8.40 7.78 1um9A1 ASP 295 HA 0.01 0.03 0.42 -0.75 4.63 4.33 1um9A1 ASP 295 HB2 -0.03 0.12 0.16 -0.04 2.71 2.91 1um9A1 ASP 295 HB3 -0.01 0.02 0.12 -0.04 2.70 2.79 1um9A1 PRO 296 HA 0.05 0.24 0.61 -0.51 4.44 4.82 1um9A1 PRO 296 HB2 0.02 -0.08 0.05 -0.04 2.28 2.22 1um9A1 PRO 296 HB3 0.02 0.16 0.27 -0.04 2.02 2.43 1um9A1 PRO 296 HG2 0.02 -0.05 0.14 -0.04 2.03 2.10 1um9A1 PRO 296 HG3 0.03 -0.08 0.10 -0.04 2.03 2.04 1um9A1 PRO 296 HD2 0.03 0.01 0.32 -0.04 3.68 4.00 1um9A1 PRO 296 HD3 0.04 0.29 0.29 -0.04 3.65 4.23 1um9A1 ILE 297 H 0.03 0.09 -0.14 -0.55 8.25 7.68 1um9A1 ILE 297 HA 0.14 0.06 0.43 -0.75 4.18 4.06 1um9A1 ILE 297 HB 0.00 0.04 0.10 -0.04 1.89 1.99 1um9A1 ILE 297 HG12 -0.12 0.03 -0.09 -0.04 1.49 1.28 1um9A1 ILE 297 HG13 -0.02 -0.12 0.00 -0.04 1.21 1.03 1um9A1 ILE 297 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.74 1um9A1 ILE 297 HD13 -0.07 0.04 -0.01 -0.04 0.88 0.80 1um9A1 PRO 298 HA -0.04 0.02 0.43 -0.51 4.44 4.34 1um9A1 PRO 298 HB2 -0.01 0.16 -0.00 -0.04 2.28 2.39 1um9A1 PRO 298 HB3 -0.04 0.04 0.06 -0.04 2.02 2.04 1um9A1 PRO 298 HG2 -0.02 0.13 0.06 -0.04 2.03 2.16 1um9A1 PRO 298 HG3 -0.01 0.01 0.03 -0.04 2.03 2.03 1um9A1 PRO 298 HD2 0.01 0.25 -0.14 -0.04 3.68 3.76 1um9A1 PRO 298 HD3 0.01 -0.00 0.08 -0.04 3.65 3.70 1um9A1 ARG 299 H 0.05 0.35 -0.40 -0.55 8.46 7.92 1um9A1 ARG 299 HA 0.04 0.09 0.37 -0.75 4.34 4.09 1um9A1 ARG 299 HB2 0.04 0.13 0.02 -0.04 1.90 2.05 1um9A1 ARG 299 HB3 0.08 0.07 0.11 -0.04 1.80 2.03 1um9A1 ARG 299 HG2 0.11 -0.12 -0.19 -0.04 1.67 1.43 1um9A1 ARG 299 HG3 0.07 0.02 0.01 -0.04 1.67 1.73 1um9A1 ARG 299 HD2 0.03 0.06 -0.05 -0.04 3.22 3.22 1um9A1 ARG 299 HD3 0.04 0.09 -0.05 -0.04 3.22 3.26 1um9A1 PHE 300 H 0.25 0.46 -0.18 -0.55 8.34 8.32 1um9A1 PHE 300 HA 0.08 0.06 0.64 -0.75 4.62 4.64 1um9A1 PHE 300 HB2 0.07 -0.00 0.14 -0.04 3.15 3.31 1um9A1 PHE 300 HB3 0.21 0.08 0.11 -0.04 3.06 3.42 1um9A1 PHE 300 HD2 0.15 0.00 -0.00 -0.04 7.28 7.39 1um9A1 PHE 300 HE2 -0.08 0.06 -0.02 -0.04 7.38 7.30 1um9A1 PHE 300 HZ 0.03 0.03 -0.02 -0.04 7.32 7.31 1um9A1 ARG 301 H 0.06 0.55 -0.10 -0.55 8.46 8.42 1um9A1 ARG 301 HA -0.76 -0.01 0.38 -0.75 4.34 3.20 1um9A1 ARG 301 HB2 -0.27 0.02 0.07 -0.04 1.90 1.68 1um9A1 ARG 301 HB3 -0.32 0.17 0.18 -0.04 1.80 1.79 1um9A1 ARG 301 HG2 -1.19 0.01 -0.30 -0.04 1.67 0.15 1um9A1 ARG 301 HG3 -2.31 -0.07 -0.04 -0.04 1.67 -0.79 1um9A1 ARG 301 HD2 -1.91 -0.05 -0.09 -0.04 3.22 1.14 1um9A1 ARG 301 HD3 -0.58 -0.02 -0.05 -0.04 3.22 2.52 1um9A1 ARG 302 H -0.14 0.52 -0.25 -0.55 8.46 8.04 1um9A1 ARG 302 HA -0.18 -0.00 0.31 -0.75 4.34 3.72 1um9A1 ARG 302 HB2 -0.01 0.15 -0.03 -0.04 1.90 1.97 1um9A1 ARG 302 HB3 -0.03 -0.00 -0.21 -0.04 1.80 1.52 1um9A1 ARG 302 HG2 -0.11 -0.07 -0.01 -0.04 1.67 1.44 1um9A1 ARG 302 HG3 -0.11 0.15 0.05 -0.04 1.67 1.71 1um9A1 ARG 302 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.13 1um9A1 ARG 302 HD3 -0.04 -0.06 0.00 -0.04 3.22 3.09 1um9A1 PHE 303 H 0.06 0.22 -0.50 -0.55 8.34 7.57 1um9A1 PHE 303 HA -0.03 0.12 0.50 -0.75 4.62 4.45 1um9A1 PHE 303 HB2 0.10 -0.01 0.15 -0.04 3.15 3.35 1um9A1 PHE 303 HB3 -0.21 0.12 0.16 -0.04 3.06 3.08 1um9A1 PHE 303 HD2 0.02 -0.04 -0.21 -0.04 7.28 7.00 1um9A1 PHE 303 HE2 0.23 -0.01 -0.14 -0.04 7.38 7.42 1um9A1 PHE 303 HZ 0.05 -0.03 -0.01 -0.04 7.32 7.29 1um9A1 LEU 304 H -0.29 0.49 -0.11 -0.55 8.37 7.91 1um9A1 LEU 304 HA -0.17 0.07 0.38 -0.75 4.35 3.87 1um9A1 LEU 304 HB2 -0.26 0.09 0.06 -0.04 1.64 1.48 1um9A1 LEU 304 HB3 -0.13 -0.06 -0.27 -0.04 1.64 1.14 1um9A1 LEU 304 HG -0.98 0.14 -0.03 -0.04 1.64 0.73 1um9A1 LEU 304 HD13 -0.29 -0.00 -0.08 -0.04 0.93 0.52 1um9A1 LEU 304 HD23 -0.21 0.01 -0.16 -0.04 0.89 0.49 1um9A1 GLU 305 H -0.15 0.75 -0.07 -0.55 8.60 8.59 1um9A1 GLU 305 HA 0.14 -0.07 0.44 -0.75 4.29 4.04 1um9A1 GLU 305 HB2 0.00 -0.04 0.02 -0.04 2.09 2.03 1um9A1 GLU 305 HB3 -0.08 0.13 0.14 -0.04 1.99 2.14 1um9A1 GLU 305 HG2 0.04 0.06 -0.16 -0.04 2.34 2.23 1um9A1 GLU 305 HG3 0.19 -0.02 0.05 -0.04 2.34 2.52 1um9A1 ALA 306 H -0.13 0.57 -0.26 -0.55 8.40 8.04 1um9A1 ALA 306 HA -0.07 -0.00 0.42 -0.75 4.34 3.93 1um9A1 ALA 306 HB3 -0.16 0.04 0.15 -0.04 1.41 1.40 1um9A1 ARG 307 H -0.15 0.37 -0.74 -0.55 8.46 7.39 1um9A1 ARG 307 HA -0.13 0.19 0.92 -0.75 4.34 4.56 1um9A1 ARG 307 HB2 -0.20 0.02 0.11 -0.04 1.90 1.78 1um9A1 ARG 307 HB3 -0.16 -0.07 0.19 -0.04 1.80 1.71 1um9A1 ARG 307 HG2 -0.23 0.02 -0.04 -0.04 1.67 1.37 1um9A1 ARG 307 HG3 -0.39 0.05 -0.33 -0.04 1.67 0.97 1um9A1 ARG 307 HD2 -0.47 -0.00 -0.02 -0.04 3.22 2.68 1um9A1 ARG 307 HD3 -0.23 -0.06 0.01 -0.04 3.22 2.90 1um9A1 GLY 308 H -0.07 0.46 0.01 -0.55 8.43 8.28 1um9A1 GLY 308 HA2 -0.06 0.02 0.38 -0.51 4.01 3.84 1um9A1 GLY 308 HA3 -0.08 0.04 0.44 -0.51 4.01 3.90 1um9A1 LEU 309 H -0.09 0.50 -0.14 -0.55 8.37 8.09 1um9A1 LEU 309 HA -0.24 0.18 0.81 -0.75 4.35 4.35 1um9A1 LEU 309 HB2 -0.14 0.14 0.05 -0.04 1.64 1.65 1um9A1 LEU 309 HB3 -0.20 -0.10 0.07 -0.04 1.64 1.37 1um9A1 LEU 309 HG -0.17 -0.06 0.06 -0.04 1.64 1.43 1um9A1 LEU 309 HD13 -0.14 0.11 -0.17 -0.04 0.93 0.68 1um9A1 LEU 309 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.76 1um9A1 TRP 310 H 0.03 0.22 -0.13 -0.55 7.97 7.54 1um9A1 TRP 310 HA -0.10 0.14 0.68 -0.75 4.62 4.59 1um9A1 TRP 310 HB2 -0.17 0.07 -0.25 -0.04 3.23 2.83 1um9A1 TRP 310 HB3 -0.13 -0.01 -0.12 -0.04 3.23 2.93 1um9A1 TRP 310 HD1 0.28 0.06 0.00 -0.04 7.22 7.52 1um9A1 TRP 310 HE1 0.15 -0.01 -0.04 -0.04 10.20 10.26 1um9A1 TRP 310 HE3 -0.03 0.04 -0.34 -0.04 7.59 7.22 1um9A1 TRP 310 HZ2 0.07 0.02 -0.11 -0.04 7.44 7.38 1um9A1 TRP 310 HZ3 0.00 0.05 -0.08 -0.04 7.13 7.06 1um9A1 TRP 310 HH2 0.03 0.03 -0.07 -0.04 7.19 7.14 1um9A1 ASN 311 H -1.19 0.29 0.17 -0.55 8.53 7.26 1um9A1 ASN 311 HA -0.94 0.16 0.50 -0.75 4.76 3.72 1um9A1 ASN 311 HB2 -0.30 -0.02 0.12 -0.04 2.88 2.64 1um9A1 ASN 311 HB3 -0.25 0.25 -0.09 -0.04 2.79 2.65 1um9A1 ASN 311 HD21 -0.14 0.04 -0.09 -0.04 7.03 6.80 1um9A1 ASN 311 HD22 -0.20 0.15 -0.24 -0.04 7.74 7.42 1um9A1 GLU 312 H -0.61 0.25 0.14 -0.55 8.60 7.84 1um9A1 GLU 312 HA -0.33 0.08 0.39 -0.75 4.29 3.67 1um9A1 GLU 312 HB2 -0.13 0.01 0.17 -0.04 2.09 2.09 1um9A1 GLU 312 HB3 -0.07 0.06 -0.04 -0.04 1.99 1.90 1um9A1 GLU 312 HG2 0.17 0.01 0.06 -0.04 2.34 2.54 1um9A1 GLU 312 HG3 0.07 0.07 0.03 -0.04 2.34 2.47 1um9A1 GLU 313 H -0.20 0.11 -0.17 -0.55 8.60 7.79 1um9A1 GLU 313 HA -0.06 0.10 0.39 -0.75 4.29 3.97 1um9A1 GLU 313 HB2 -0.07 0.03 0.08 -0.04 2.09 2.10 1um9A1 GLU 313 HB3 -0.06 -0.04 0.05 -0.04 1.99 1.90 1um9A1 GLU 313 HG2 0.00 0.01 -0.21 -0.04 2.34 2.10 1um9A1 GLU 313 HG3 -0.02 0.02 0.01 -0.04 2.34 2.30 1um9A1 TRP 314 H -0.01 0.11 -0.15 -0.55 7.97 7.37 1um9A1 TRP 314 HA -0.09 0.07 0.39 -0.75 4.62 4.23 1um9A1 TRP 314 HB2 -0.17 0.02 0.07 -0.04 3.23 3.11 1um9A1 TRP 314 HB3 -0.34 -0.00 0.12 -0.04 3.23 2.97 1um9A1 TRP 314 HD1 -0.03 -0.00 0.02 -0.04 7.22 7.16 1um9A1 TRP 314 HE1 0.03 0.03 -0.02 -0.04 10.20 10.19 1um9A1 TRP 314 HE3 -0.14 -0.14 0.03 -0.04 7.59 7.29 1um9A1 TRP 314 HZ2 0.11 0.03 -0.03 -0.04 7.44 7.51 1um9A1 TRP 314 HZ3 0.23 -0.05 0.01 -0.04 7.13 7.28 1um9A1 TRP 314 HH2 0.29 0.05 0.08 -0.04 7.19 7.56 1um9A1 GLU 315 H -0.18 0.41 -0.19 -0.55 8.60 8.10 1um9A1 GLU 315 HA -0.16 0.01 0.38 -0.75 4.29 3.76 1um9A1 GLU 315 HB2 0.41 -0.04 0.06 -0.04 2.09 2.48 1um9A1 GLU 315 HB3 0.00 0.24 0.22 -0.04 1.99 2.41 1um9A1 GLU 315 HG2 0.33 -0.01 -0.02 -0.04 2.34 2.60 1um9A1 GLU 315 HG3 0.12 0.01 -0.29 -0.04 2.34 2.14 1um9A1 GLU 316 H -0.07 0.55 -0.09 -0.55 8.60 8.45 1um9A1 GLU 316 HA -0.04 -0.01 0.43 -0.75 4.29 3.91 1um9A1 GLU 316 HB2 -0.04 0.10 0.11 -0.04 2.09 2.22 1um9A1 GLU 316 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.94 1um9A1 GLU 316 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 1um9A1 GLU 316 HG3 -0.03 0.44 0.16 -0.04 2.34 2.88 1um9A1 ASP 317 H -0.09 0.52 -0.07 -0.55 8.40 8.20 1um9A1 ASP 317 HA -0.05 0.02 0.42 -0.75 4.63 4.26 1um9A1 ASP 317 HB2 -0.08 0.08 0.18 -0.04 2.71 2.85 1um9A1 ASP 317 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.65 1um9A1 VAL 318 H -0.36 0.64 -0.10 -0.55 8.24 7.88 1um9A1 VAL 318 HA -0.18 0.03 0.42 -0.75 4.13 3.64 1um9A1 VAL 318 HB -0.49 0.13 0.19 -0.04 2.12 1.91 1um9A1 VAL 318 HG13 -0.23 -0.02 -0.10 -0.04 0.97 0.57 1um9A1 VAL 318 HG23 -1.02 0.03 0.03 -0.04 0.95 -0.04 1um9A1 ARG 319 H -0.15 0.59 0.01 -0.55 8.46 8.35 1um9A1 ARG 319 HA -0.09 -0.02 0.40 -0.75 4.34 3.88 1um9A1 ARG 319 HB2 -0.05 0.09 0.18 -0.04 1.90 2.08 1um9A1 ARG 319 HB3 -0.04 -0.03 0.00 -0.04 1.80 1.69 1um9A1 ARG 319 HG2 -0.06 -0.05 0.04 -0.04 1.67 1.55 1um9A1 ARG 319 HG3 -0.07 0.09 0.08 -0.04 1.67 1.72 1um9A1 ARG 319 HD2 0.00 0.01 -0.06 -0.04 3.22 3.13 1um9A1 ARG 319 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1um9A1 GLU 320 H -0.07 0.65 -0.20 -0.55 8.60 8.45 1um9A1 GLU 320 HA -0.03 -0.02 0.42 -0.75 4.29 3.91 1um9A1 GLU 320 HB2 -0.03 0.03 0.13 -0.04 2.09 2.17 1um9A1 GLU 320 HB3 -0.04 0.14 0.17 -0.04 1.99 2.22 1um9A1 GLU 320 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.26 1um9A1 GLU 320 HG3 -0.02 -0.00 -0.16 -0.04 2.34 2.12 1um9A1 GLU 321 H -0.06 0.56 -0.10 -0.55 8.60 8.46 1um9A1 GLU 321 HA -0.02 0.01 0.43 -0.75 4.29 3.95 1um9A1 GLU 321 HB2 -0.05 0.12 0.18 -0.04 2.09 2.30 1um9A1 GLU 321 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.93 1um9A1 GLU 321 HG2 -0.02 -0.07 0.06 -0.04 2.34 2.26 1um9A1 GLU 321 HG3 -0.04 0.56 0.18 -0.04 2.34 2.99 1um9A1 ILE 322 H -0.06 0.58 -0.14 -0.55 8.25 8.08 1um9A1 ILE 322 HA -0.03 0.03 0.46 -0.75 4.18 3.88 1um9A1 ILE 322 HB -0.06 0.11 0.17 -0.04 1.89 2.07 1um9A1 ILE 322 HG12 -0.05 -0.03 0.02 -0.04 1.49 1.38 1um9A1 ILE 322 HG13 -0.07 0.19 0.05 -0.04 1.21 1.34 1um9A1 ILE 322 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.69 1um9A1 ILE 322 HD13 -0.09 -0.02 -0.13 -0.04 0.88 0.59 1um9A1 ARG 323 H -0.03 0.68 0.01 -0.55 8.46 8.56 1um9A1 ARG 323 HA -0.02 -0.00 0.45 -0.75 4.34 4.01 1um9A1 ARG 323 HB2 -0.02 -0.04 0.08 -0.04 1.90 1.88 1um9A1 ARG 323 HB3 -0.02 0.00 0.12 -0.04 1.80 1.86 1um9A1 ARG 323 HG2 -0.03 0.13 0.25 -0.04 1.67 1.98 1um9A1 ARG 323 HG3 -0.02 0.04 -0.02 -0.04 1.67 1.63 1um9A1 ARG 323 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.16 1um9A1 ARG 323 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1um9A1 ALA 324 H -0.02 0.46 -0.34 -0.55 8.40 7.96 1um9A1 ALA 324 HA -0.01 0.02 0.48 -0.75 4.34 4.07 1um9A1 ALA 324 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 1um9A1 GLU 325 H -0.02 0.45 -0.14 -0.55 8.60 8.35 1um9A1 GLU 325 HA -0.01 0.02 0.45 -0.75 4.29 3.99 1um9A1 GLU 325 HB2 -0.02 0.15 0.23 -0.04 2.09 2.42 1um9A1 GLU 325 HB3 -0.01 -0.09 0.06 -0.04 1.99 1.91 1um9A1 GLU 325 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.28 1um9A1 GLU 325 HG3 -0.01 0.41 0.16 -0.04 2.34 2.85 1um9A1 LEU 326 H -0.01 0.55 -0.16 -0.55 8.37 8.20 1um9A1 LEU 326 HA -0.00 -0.01 0.44 -0.75 4.35 4.02 1um9A1 LEU 326 HB2 -0.01 0.11 0.19 -0.04 1.64 1.88 1um9A1 LEU 326 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.55 1um9A1 LEU 326 HG -0.02 0.12 0.01 -0.04 1.64 1.71 1um9A1 LEU 326 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.69 1um9A1 LEU 326 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1um9A1 GLU 327 H -0.01 0.63 -0.04 -0.55 8.60 8.63 1um9A1 GLU 327 HA -0.00 0.01 0.41 -0.75 4.29 3.95 1um9A1 GLU 327 HB2 -0.01 0.08 0.17 -0.04 2.09 2.29 1um9A1 GLU 327 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1um9A1 GLU 327 HG2 -0.01 0.23 0.15 -0.04 2.34 2.67 1um9A1 GLU 327 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 1um9A1 ARG 328 H -0.01 0.55 -0.25 -0.55 8.46 8.21 1um9A1 ARG 328 HA -0.00 0.02 0.45 -0.75 4.34 4.05 1um9A1 ARG 328 HB2 -0.01 0.02 0.12 -0.04 1.90 2.00 1um9A1 ARG 328 HB3 -0.01 0.12 0.17 -0.04 1.80 2.04 1um9A1 ARG 328 HG2 -0.00 -0.01 -0.00 -0.04 1.67 1.61 1um9A1 ARG 328 HG3 -0.00 -0.03 -0.20 -0.04 1.67 1.40 1um9A1 ARG 328 HD2 -0.00 -0.06 0.14 -0.04 3.22 3.25 1um9A1 ARG 328 HD3 -0.00 0.01 0.04 -0.04 3.22 3.22 1um9A1 GLY 329 H -0.00 0.51 -0.22 -0.55 8.43 8.17 1um9A1 GLY 329 HA2 -0.00 -0.04 0.36 -0.51 4.01 3.82 1um9A1 GLY 329 HA3 -0.00 0.01 0.24 -0.51 4.01 3.75 1um9A1 LEU 330 H -0.00 0.67 -0.07 -0.55 8.37 8.42 1um9A1 LEU 330 HA -0.00 0.01 0.37 -0.75 4.35 3.97 1um9A1 LEU 330 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 1um9A1 LEU 330 HB3 -0.00 0.09 0.13 -0.04 1.64 1.81 1um9A1 LEU 330 HG -0.01 0.01 -0.20 -0.04 1.64 1.41 1um9A1 LEU 330 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 1um9A1 LEU 330 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 1um9A1 LYS 331 H -0.00 0.52 -0.22 -0.55 8.42 8.16 1um9A1 LYS 331 HA -0.01 0.01 0.38 -0.75 4.32 3.95 1um9A1 LYS 331 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 1um9A1 LYS 331 HB3 -0.00 0.10 0.20 -0.04 1.79 2.04 1um9A1 LYS 331 HG2 -0.01 0.02 -0.28 -0.04 1.46 1.15 1um9A1 LYS 331 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 1um9A1 LYS 331 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1um9A1 LYS 331 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 1um9A1 LYS 331 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 1um9A1 LYS 331 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1um9A1 GLU 332 H -0.00 0.55 -0.08 -0.55 8.60 8.51 1um9A1 GLU 332 HA -0.00 0.02 0.31 -0.75 4.29 3.86 1um9A1 GLU 332 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 1um9A1 GLU 332 HB3 0.00 -0.03 0.01 -0.04 1.99 1.93 1um9A1 GLU 332 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.29 1um9A1 GLU 332 HG3 -0.00 0.37 0.17 -0.04 2.34 2.84 1um9A1 ALA 333 H -0.00 0.45 -0.31 -0.55 8.40 8.00 1um9A1 ALA 333 HA 0.00 -0.02 0.38 -0.75 4.34 3.95 1um9A1 ALA 333 HB3 -0.01 0.00 -0.02 -0.04 1.41 1.35 1um9A1 GLU 334 H -0.01 0.62 -0.08 -0.55 8.60 8.59 1um9A1 GLU 334 HA -0.02 0.06 0.46 -0.75 4.29 4.03 1um9A1 GLU 334 HB2 -0.01 0.02 0.19 -0.04 2.09 2.25 1um9A1 GLU 334 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 1um9A1 GLU 334 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 1um9A1 GLU 334 HG3 -0.01 0.40 0.11 -0.04 2.34 2.80 1um9A1 GLU 335 H -0.01 0.60 0.02 -0.55 8.60 8.65 1um9A1 GLU 335 HA -0.02 0.05 0.42 -0.75 4.29 3.99 1um9A1 GLU 335 HB2 -0.01 -0.04 0.16 -0.04 2.09 2.15 1um9A1 GLU 335 HB3 -0.01 -0.07 0.09 -0.04 1.99 1.96 1um9A1 GLU 335 HG2 -0.01 0.50 0.04 -0.04 2.34 2.82 1um9A1 GLU 335 HG3 -0.01 0.02 -0.12 -0.04 2.34 2.20 1um9A1 ALA 336 H -0.01 0.25 -1.10 -0.55 8.40 6.99 1um9A1 ALA 336 HA -0.00 0.02 0.48 -0.75 4.34 4.08 1um9A1 ALA 336 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1um9A1 GLY 337 H -0.03 0.33 -0.04 -0.55 8.43 8.14 1um9A1 GLY 337 HA2 -0.05 0.01 0.35 -0.51 4.01 3.82 1um9A1 GLY 337 HA3 -0.06 0.18 0.73 -0.51 4.01 4.34 1um9A1 PRO 338 HA -0.09 0.15 0.54 -0.51 4.44 4.53 1um9A1 PRO 338 HB2 -0.12 0.01 -0.04 -0.04 2.28 2.10 1um9A1 PRO 338 HB3 -0.08 0.07 0.13 -0.04 2.02 2.10 1um9A1 PRO 338 HG2 -0.06 -0.00 0.08 -0.04 2.03 2.00 1um9A1 PRO 338 HG3 -0.06 0.06 0.10 -0.04 2.03 2.09 1um9A1 PRO 338 HD2 -0.09 0.09 0.18 -0.04 3.68 3.82 1um9A1 PRO 338 HD3 -0.06 0.07 0.23 -0.04 3.65 3.85 1um9A1 VAL 339 H -0.13 0.24 0.17 -0.55 8.24 7.98 1um9A1 VAL 339 HA -0.59 0.08 0.51 -0.75 4.13 3.38 1um9A1 VAL 339 HB -0.15 0.01 -0.03 -0.04 2.12 1.91 1um9A1 VAL 339 HG13 0.02 0.04 -0.37 -0.04 0.97 0.61 1um9A1 VAL 339 HG23 -0.05 0.03 -0.08 -0.04 0.95 0.81 1um9A1 PRO 340 HA -0.28 0.14 0.45 -0.51 4.44 4.24 1um9A1 PRO 340 HB2 -0.68 -0.16 0.04 -0.04 2.28 1.43 1um9A1 PRO 340 HB3 -0.29 0.01 0.11 -0.04 2.02 1.80 1um9A1 PRO 340 HG2 -0.88 0.00 0.08 -0.04 2.03 1.20 1um9A1 PRO 340 HG3 -0.51 0.10 0.07 -0.04 2.03 1.66 1um9A1 PRO 340 HD2 -3.10 0.06 0.18 -0.04 3.68 0.78 1um9A1 PRO 340 HD3 -1.22 0.25 0.25 -0.04 3.65 2.90 1um9A1 PRO 341 HA -0.04 0.18 0.44 -0.51 4.44 4.51 1um9A1 PRO 341 HB2 0.02 -0.04 0.05 -0.04 2.28 2.27 1um9A1 PRO 341 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 1um9A1 PRO 341 HG2 -0.03 0.04 0.09 -0.04 2.03 2.08 1um9A1 PRO 341 HG3 -0.05 0.12 0.09 -0.04 2.03 2.14 1um9A1 PRO 341 HD2 -0.07 0.02 0.22 -0.04 3.68 3.81 1um9A1 PRO 341 HD3 -0.12 0.21 0.23 -0.04 3.65 3.92 1um9A1 GLU 342 H 0.04 0.13 -0.13 -0.55 8.60 8.11 1um9A1 GLU 342 HA 0.29 0.08 0.36 -0.75 4.29 4.26 1um9A1 GLU 342 HB2 0.25 0.04 -0.08 -0.04 2.09 2.26 1um9A1 GLU 342 HB3 0.21 -0.00 0.05 -0.04 1.99 2.20 1um9A1 GLU 342 HG2 0.09 0.02 0.02 -0.04 2.34 2.43 1um9A1 GLU 342 HG3 0.10 0.01 0.04 -0.04 2.34 2.44 1um9A1 TRP 343 H 0.26 0.27 -0.52 -0.55 7.97 7.43 1um9A1 TRP 343 HA 0.02 -0.05 0.34 -0.75 4.62 4.16 1um9A1 TRP 343 HB2 -0.02 0.35 0.00 -0.04 3.23 3.52 1um9A1 TRP 343 HB3 -0.03 0.07 0.00 -0.04 3.23 3.23 1um9A1 TRP 343 HD1 0.02 -0.14 -0.11 -0.04 7.22 6.94 1um9A1 TRP 343 HE1 0.01 -0.04 -0.00 -0.04 10.20 10.12 1um9A1 TRP 343 HE3 -0.02 0.15 -0.01 -0.04 7.59 7.67 1um9A1 TRP 343 HZ2 -0.00 -0.04 0.01 -0.04 7.44 7.37 1um9A1 TRP 343 HZ3 -0.01 0.03 -0.01 -0.04 7.13 7.10 1um9A1 TRP 343 HH2 -0.01 0.04 0.02 -0.04 7.19 7.20 1um9A1 MET 344 H 0.06 0.40 -0.67 -0.55 8.47 7.71 1um9A1 MET 344 HA -0.10 0.11 0.39 -0.75 4.52 4.17 1um9A1 MET 344 HB2 -0.17 0.03 0.10 -0.04 2.15 2.07 1um9A1 MET 344 HB3 -0.35 0.11 0.12 -0.04 2.03 1.87 1um9A1 MET 344 HG2 -1.09 -0.06 -0.24 -0.04 2.63 1.19 1um9A1 MET 344 HG3 -0.35 0.00 0.06 -0.04 2.56 2.23 1um9A1 MET 344 HE3 -0.15 0.01 0.01 -0.04 2.10 1.92 1um9A1 PHE 345 H 0.11 0.58 -0.21 -0.55 8.34 8.27 1um9A1 PHE 345 HA -0.02 0.15 0.79 -0.75 4.62 4.79 1um9A1 PHE 345 HB2 0.02 0.07 0.05 -0.04 3.15 3.25 1um9A1 PHE 345 HB3 -0.02 -0.13 0.10 -0.04 3.06 2.96 1um9A1 PHE 345 HD2 -0.00 0.02 0.04 -0.04 7.28 7.29 1um9A1 PHE 345 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.26 1um9A1 PHE 345 HZ 0.00 0.02 -0.14 -0.04 7.32 7.16 1um9A1 GLU 346 H 0.06 0.36 -0.27 -0.55 8.60 8.21 1um9A1 GLU 346 HA 0.02 -0.01 0.62 -0.75 4.29 4.17 1um9A1 GLU 346 HB2 -0.14 0.21 0.10 -0.04 2.09 2.21 1um9A1 GLU 346 HB3 -0.17 -0.02 0.02 -0.04 1.99 1.78 1um9A1 GLU 346 HG2 0.10 0.02 -0.07 -0.04 2.34 2.34 1um9A1 GLU 346 HG3 -0.18 -0.00 -0.03 -0.04 2.34 2.09 1um9A1 ASP 347 H -0.04 0.13 0.10 -0.55 8.40 8.05 1um9A1 ASP 347 HA -0.04 0.09 0.22 -0.75 4.63 4.15 1um9A1 ASP 347 HB2 -0.09 0.28 -0.02 -0.04 2.71 2.83 1um9A1 ASP 347 HB3 -0.08 -0.04 0.09 -0.04 2.70 2.62 1um9A1 VAL 348 H -0.04 0.12 -0.40 -0.55 8.24 7.37 1um9A1 VAL 348 HA -0.21 0.11 0.47 -0.75 4.13 3.74 1um9A1 VAL 348 HB -0.08 -0.09 0.03 -0.04 2.12 1.94 1um9A1 VAL 348 HG13 -0.56 -0.03 -0.06 -0.04 0.97 0.28 1um9A1 VAL 348 HG23 -0.06 0.03 -0.11 -0.04 0.95 0.77 1um9A1 PHE 349 H 0.06 0.12 -0.07 -0.55 8.34 7.90 1um9A1 PHE 349 HA 0.00 0.19 0.63 -0.75 4.62 4.69 1um9A1 PHE 349 HB2 -0.01 0.24 0.01 -0.04 3.15 3.34 1um9A1 PHE 349 HB3 0.01 -0.14 0.14 -0.04 3.06 3.02 1um9A1 PHE 349 HD2 -0.01 -0.01 0.01 -0.04 7.28 7.24 1um9A1 PHE 349 HE2 0.05 -0.03 -0.01 -0.04 7.38 7.34 1um9A1 PHE 349 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.28 1um9A1 ALA 350 H 0.17 0.14 0.10 -0.55 8.40 8.26 1um9A1 ALA 350 HA 0.04 0.10 0.39 -0.75 4.34 4.12 1um9A1 ALA 350 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 1um9A1 GLU 351 H 0.10 0.08 -0.16 -0.55 8.60 8.07 1um9A1 GLU 351 HA 0.03 0.21 0.84 -0.75 4.29 4.62 1um9A1 GLU 351 HB2 0.01 -0.06 -0.05 -0.04 2.09 1.96 1um9A1 GLU 351 HB3 0.02 0.05 -0.06 -0.04 1.99 1.95 1um9A1 GLU 351 HG2 0.02 -0.07 -0.29 -0.04 2.34 1.97 1um9A1 GLU 351 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.24 1um9A1 LYS 352 H 0.02 0.16 0.09 -0.55 8.42 8.13 1um9A1 LYS 352 HA 0.05 0.13 0.59 -0.75 4.32 4.33 1um9A1 LYS 352 HB2 -0.00 -0.04 0.14 -0.04 1.87 1.93 1um9A1 LYS 352 HB3 -0.04 -0.02 -0.03 -0.04 1.79 1.66 1um9A1 LYS 352 HG2 0.06 0.23 0.04 -0.04 1.46 1.75 1um9A1 LYS 352 HG3 0.04 -0.07 0.01 -0.04 1.46 1.40 1um9A1 LYS 352 HD2 0.02 -0.03 -0.11 -0.04 1.69 1.53 1um9A1 LYS 352 HD3 0.09 0.04 -0.23 -0.04 1.68 1.54 1um9A1 LYS 352 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.97 1um9A1 LYS 352 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.90 1um9A1 PRO 353 HA -0.01 0.15 0.47 -0.51 4.44 4.53 1um9A1 PRO 353 HB2 -0.30 -0.13 0.05 -0.04 2.28 1.85 1um9A1 PRO 353 HB3 -0.06 0.04 0.15 -0.04 2.02 2.11 1um9A1 PRO 353 HG2 -0.34 0.06 0.08 -0.04 2.03 1.78 1um9A1 PRO 353 HG3 -0.30 0.11 0.06 -0.04 2.03 1.86 1um9A1 PRO 353 HD2 -0.15 0.01 0.21 -0.04 3.68 3.70 1um9A1 PRO 353 HD3 0.10 0.38 0.41 -0.04 3.65 4.49 1um9A1 TRP 354 H 0.27 0.18 0.16 -0.55 7.97 8.03 1um9A1 TRP 354 HA -0.01 0.13 0.36 -0.75 4.62 4.34 1um9A1 TRP 354 HB2 0.02 0.05 0.05 -0.04 3.23 3.32 1um9A1 TRP 354 HB3 0.02 0.05 0.16 -0.04 3.23 3.42 1um9A1 TRP 354 HD1 0.05 0.03 0.10 -0.04 7.22 7.36 1um9A1 TRP 354 HE1 0.01 0.06 0.04 -0.04 10.20 10.26 1um9A1 TRP 354 HE3 0.05 -0.01 -0.30 -0.04 7.59 7.30 1um9A1 TRP 354 HZ2 -0.05 0.04 0.01 -0.04 7.44 7.40 1um9A1 TRP 354 HZ3 0.05 0.03 -0.03 -0.04 7.13 7.14 1um9A1 TRP 354 HH2 0.00 0.04 -0.00 -0.04 7.19 7.19 1um9A1 HIS 355 H -1.29 0.12 -0.08 -0.55 8.41 6.61 1um9A1 HIS 355 HA -0.40 0.09 0.39 -0.75 4.63 3.95 1um9A1 HIS 355 HB2 -0.62 0.06 0.05 -0.04 3.26 2.71 1um9A1 HIS 355 HB3 -2.37 0.02 0.09 -0.04 3.20 0.89 1um9A1 HIS 355 HD2 -0.20 0.05 -0.10 -0.04 6.97 6.68 1um9A1 HIS 355 HE1 -0.26 0.03 0.02 -0.04 7.75 7.50 1um9A1 LEU 356 H -0.77 0.18 -0.34 -0.55 8.37 6.90 1um9A1 LEU 356 HA -0.24 0.11 0.56 -0.75 4.35 4.02 1um9A1 LEU 356 HB2 -0.24 0.06 0.07 -0.04 1.64 1.48 1um9A1 LEU 356 HB3 -0.06 0.09 0.05 -0.04 1.64 1.67 1um9A1 LEU 356 HG -0.70 -0.11 0.01 -0.04 1.64 0.80 1um9A1 LEU 356 HD13 0.08 0.04 0.05 -0.04 0.93 1.06 1um9A1 LEU 356 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 1um9A1 LEU 357 H -0.17 0.46 -0.16 -0.55 8.37 7.95 1um9A1 LEU 357 HA -0.14 0.05 0.42 -0.75 4.35 3.93 1um9A1 LEU 357 HB2 0.02 0.12 0.15 -0.04 1.64 1.90 1um9A1 LEU 357 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 1um9A1 LEU 357 HG -0.04 0.20 -0.16 -0.04 1.64 1.61 1um9A1 LEU 357 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.84 1um9A1 LEU 357 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1um9A1 ARG 358 H -0.04 0.45 -0.17 -0.55 8.46 8.15 1um9A1 ARG 358 HA -0.00 0.06 0.47 -0.75 4.34 4.11 1um9A1 ARG 358 HB2 0.17 -0.01 0.07 -0.04 1.90 2.09 1um9A1 ARG 358 HB3 0.08 0.08 0.12 -0.04 1.80 2.04 1um9A1 ARG 358 HG2 0.04 0.00 -0.22 -0.04 1.67 1.46 1um9A1 ARG 358 HG3 0.07 -0.02 0.03 -0.04 1.67 1.71 1um9A1 ARG 358 HD2 0.18 0.01 -0.03 -0.04 3.22 3.33 1um9A1 ARG 358 HD3 0.11 -0.00 -0.03 -0.04 3.22 3.26 1um9A1 GLN 359 H -0.19 0.40 -0.22 -0.55 8.47 7.92 1um9A1 GLN 359 HA -0.07 0.03 0.52 -0.75 4.36 4.07 1um9A1 GLN 359 HB2 -0.21 0.06 0.24 -0.04 2.15 2.19 1um9A1 GLN 359 HB3 0.05 -0.00 0.04 -0.04 2.02 2.06 1um9A1 GLN 359 HG2 0.05 -0.04 0.05 -0.04 2.40 2.42 1um9A1 GLN 359 HG3 -0.01 0.02 0.08 -0.04 2.39 2.43 1um9A1 GLN 359 HE21 0.10 -0.04 -0.05 -0.04 6.97 6.93 1um9A1 GLN 359 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1um9A1 GLU 360 H -0.64 0.61 -0.15 -0.55 8.60 7.86 1um9A1 GLU 360 HA -0.88 0.05 0.47 -0.75 4.29 3.18 1um9A1 GLU 360 HB2 -0.86 0.03 0.11 -0.04 2.09 1.32 1um9A1 GLU 360 HB3 -0.37 0.09 0.16 -0.04 1.99 1.83 1um9A1 GLU 360 HG2 -0.09 -0.00 -0.30 -0.04 2.34 1.91 1um9A1 GLU 360 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.28 1um9A1 ALA 361 H -0.17 0.41 -0.26 -0.55 8.40 7.83 1um9A1 ALA 361 HA -0.04 0.02 0.44 -0.75 4.34 4.00 1um9A1 ALA 361 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 1um9A1 LEU 362 H -0.07 0.38 -0.31 -0.55 8.37 7.82 1um9A1 LEU 362 HA 0.00 0.01 0.43 -0.75 4.35 4.04 1um9A1 LEU 362 HB2 -0.00 0.06 0.14 -0.04 1.64 1.80 1um9A1 LEU 362 HB3 0.00 0.16 0.20 -0.04 1.64 1.96 1um9A1 LEU 362 HG 0.03 0.01 -0.16 -0.04 1.64 1.48 1um9A1 LEU 362 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 1um9A1 LEU 362 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 1um9A1 LEU 363 H 0.01 0.54 -0.08 -0.55 8.37 8.29 1um9A1 LEU 363 HA 0.07 0.01 0.34 -0.75 4.35 4.02 1um9A1 LEU 363 HB2 0.26 0.04 0.12 -0.04 1.64 2.02 1um9A1 LEU 363 HB3 0.18 0.09 0.12 -0.04 1.64 1.98 1um9A1 LEU 363 HG 0.10 -0.04 -0.25 -0.04 1.64 1.41 1um9A1 LEU 363 HD13 0.08 -0.01 0.01 -0.04 0.93 0.97 1um9A1 LEU 363 HD23 0.20 -0.01 -0.09 -0.04 0.89 0.96 1um9A1 LYS 364 H 0.02 0.46 -0.31 -0.55 8.42 8.04 1um9A1 LYS 364 HA 0.03 -0.03 0.37 -0.75 4.32 3.93 1um9A1 LYS 364 HB2 0.00 0.19 0.12 -0.04 1.87 2.15 1um9A1 LYS 364 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 1um9A1 LYS 364 HG2 0.03 -0.09 0.05 -0.04 1.46 1.41 1um9A1 LYS 364 HG3 0.02 0.40 0.13 -0.04 1.46 1.97 1um9A1 LYS 364 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1um9A1 LYS 364 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 1um9A1 LYS 364 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.93 1um9A1 LYS 364 HE3 0.01 0.02 -0.10 -0.04 2.99 2.88 1um9A1 GLU 365 H 0.01 0.43 -0.28 -0.55 8.60 8.22 1um9A1 GLU 365 HA 0.01 -0.04 0.35 -0.75 4.29 3.86 1um9A1 GLU 365 HB2 0.02 0.14 0.08 -0.04 2.09 2.28 1um9A1 GLU 365 HB3 0.01 -0.09 0.07 -0.04 1.99 1.94 1um9A1 GLU 365 HG2 0.01 -0.09 0.07 -0.04 2.34 2.29 1um9A1 GLU 365 HG3 0.01 0.27 0.22 -0.04 2.34 2.79 1um9A1 GLU 366 H 0.02 0.44 -0.48 -0.55 8.60 8.04 1um9A1 GLU 366 HA 0.01 0.06 0.65 -0.75 4.29 4.26 1um9A1 GLU 366 HB2 0.02 -0.09 0.05 -0.04 2.09 2.03 1um9A1 GLU 366 HB3 0.03 0.24 0.14 -0.04 1.99 2.36 1um9A1 GLU 366 HG2 0.01 0.03 -0.12 -0.04 2.34 2.22 1um9A1 GLU 366 HG3 0.01 -0.06 0.10 -0.04 2.34 2.35 1um9A1 LEU 367 H 0.02 0.43 -0.19 -0.55 8.37 8.07 1um9A1 LEU 367 HA 0.01 0.12 0.51 -0.75 4.35 4.23 1um9A1 LEU 367 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 1um9A1 LEU 367 HB3 0.01 -0.05 0.08 -0.04 1.64 1.63 1um9A1 LEU 367 HG 0.03 0.22 -0.15 -0.04 1.64 1.70 1um9A1 LEU 367 HD13 0.04 -0.04 -0.07 -0.04 0.93 0.82 1um9A1 LEU 367 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79