============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TRP 7 1.040 15.965 29.730 61.656 -99.200 -91.000 TRP6 7 1.020 17.423 28.469 63.030 -99.200 -91.000 PHE 19 1.000 5.311 32.905 60.909 -99.200 -91.000 TRP 21 1.040 11.297 24.344 64.286 -99.200 -91.000 TRP6 21 1.020 13.304 25.511 63.818 -99.200 -91.000 PHE 62 1.000 25.386 34.316 50.272 -99.200 -91.000 TYR 64 0.840 34.841 35.589 53.203 -99.200 -91.000 TYR 71 0.840 26.806 42.374 57.880 -99.200 -91.000 TYR 81 0.840 25.004 18.353 54.495 -99.200 -91.000 HIS 90 0.900 33.003 15.589 54.483 -99.200 -91.000 TYR 91 0.840 28.015 21.016 50.603 -99.200 -91.000 TYR 92 0.840 32.594 14.402 49.087 -99.200 -91.000 PHE 103 1.000 31.095 19.246 27.990 -99.200 -91.000 HIS 115 0.900 28.056 29.014 37.354 -99.200 -91.000 TRP 124 1.040 31.046 32.890 41.981 -99.200 -91.000 TRP6 124 1.020 30.595 33.363 39.702 -99.200 -91.000 PHE 134 1.000 41.282 25.262 32.404 -99.200 -91.000 TRP 137 1.040 39.770 38.588 37.687 -99.200 -91.000 TRP6 137 1.020 40.380 37.801 39.834 -99.200 -91.000 PHE 151 1.000 36.211 29.136 30.647 -99.200 -91.000 PHE 152 1.000 31.602 28.603 32.343 -99.200 -91.000 PHE 165 1.000 29.522 41.636 36.248 -99.200 -91.000 PHE 182 1.000 21.667 34.007 46.333 -99.200 -91.000 TYR 188 0.840 16.783 27.034 34.388 -99.200 -91.000 PHE 189 1.000 18.326 30.620 45.069 -99.200 -91.000 TYR 191 0.840 23.142 22.906 46.978 -99.200 -91.000 PHE 195 1.000 20.355 17.196 37.794 -99.200 -91.000 PHE 207 1.000 30.597 24.601 37.085 -99.200 -91.000 PHE 214 1.000 23.277 9.927 43.855 -99.200 -91.000 TYR 226 0.840 21.357 14.132 33.837 -99.200 -91.000 PHE 241 1.000 29.280 11.067 46.391 -99.200 -91.000 HIS 245 0.900 35.896 15.137 45.762 -99.200 -91.000 HIS 252 0.900 24.231 24.963 52.595 -99.200 -91.000 TRP 267 1.040 23.438 21.895 71.150 -99.200 -91.000 TRP6 267 1.020 23.847 20.968 69.014 -99.200 -91.000 PHE 277 1.000 8.337 18.350 65.807 -99.200 -91.000 PHE 285 1.000 8.145 21.274 61.174 -99.200 -91.000 PHE 288 1.000 17.180 18.056 59.583 -99.200 -91.000 PHE 299 1.000 17.182 24.065 59.956 -99.200 -91.000 PHE 306 1.000 20.233 21.162 62.884 -99.200 -91.000 TYR 318 0.840 31.577 25.463 59.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h45A1 ARG 2 HA -0.00 -0.06 0.18 -0.75 4.34 3.71 1h45A1 ARG 2 HB2 -0.01 -0.11 -0.01 -0.04 1.90 1.73 1h45A1 ARG 2 HB3 -0.01 0.03 0.03 -0.04 1.80 1.81 1h45A1 ARG 2 HG2 -0.01 0.04 -0.03 -0.04 1.67 1.62 1h45A1 ARG 2 HG3 -0.01 -0.12 -0.17 -0.04 1.67 1.33 1h45A1 ARG 2 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.15 1h45A1 ARG 2 HD3 -0.02 0.04 -0.08 -0.04 3.22 3.12 1h45A1 ARG 3 H -0.00 0.07 0.08 -0.55 8.46 8.05 1h45A1 ARG 3 HA -0.01 0.17 0.39 -0.75 4.34 4.14 1h45A1 ARG 3 HB2 -0.00 -0.06 0.07 -0.04 1.90 1.87 1h45A1 ARG 3 HB3 -0.00 0.03 0.03 -0.04 1.80 1.82 1h45A1 ARG 3 HG2 -0.00 0.07 0.04 -0.04 1.67 1.73 1h45A1 ARG 3 HG3 -0.00 -0.05 0.10 -0.04 1.67 1.67 1h45A1 ARG 3 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 1h45A1 ARG 3 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.18 1h45A1 ARG 4 H -0.01 0.02 -0.14 -0.55 8.46 7.78 1h45A1 ARG 4 HA -0.00 0.09 0.43 -0.75 4.34 4.11 1h45A1 ARG 4 HB2 -0.01 0.00 -0.01 -0.04 1.90 1.84 1h45A1 ARG 4 HB3 -0.00 0.02 0.08 -0.04 1.80 1.85 1h45A1 ARG 4 HG2 -0.00 -0.08 -0.01 -0.04 1.67 1.54 1h45A1 ARG 4 HG3 -0.00 0.01 -0.00 -0.04 1.67 1.64 1h45A1 ARG 4 HD2 0.00 0.06 -0.07 -0.04 3.22 3.16 1h45A1 ARG 4 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 1h45A1 SER 5 H -0.01 0.26 -0.60 -0.55 8.46 7.56 1h45A1 SER 5 HA -0.03 0.16 0.58 -0.75 4.49 4.44 1h45A1 SER 5 HB2 -0.02 0.18 -0.11 -0.04 3.95 3.96 1h45A1 SER 5 HB3 -0.05 -0.05 -0.30 -0.04 3.93 3.49 1h45A1 VAL 6 H -0.05 0.47 0.17 -0.55 8.24 8.29 1h45A1 VAL 6 HA -0.00 0.09 0.54 -0.75 4.13 4.01 1h45A1 VAL 6 HB -0.01 0.04 0.17 -0.04 2.12 2.28 1h45A1 VAL 6 HG13 0.15 -0.02 -0.23 -0.04 0.97 0.82 1h45A1 VAL 6 HG23 0.03 0.03 -0.17 -0.04 0.95 0.80 1h45A1 GLN 7 H -0.02 0.21 0.09 -0.55 8.47 8.21 1h45A1 GLN 7 HA 0.00 0.11 0.60 -0.75 4.36 4.32 1h45A1 GLN 7 HB2 -0.02 0.17 -0.07 -0.04 2.15 2.19 1h45A1 GLN 7 HB3 -0.04 -0.18 0.10 -0.04 2.02 1.87 1h45A1 GLN 7 HG2 -0.02 0.10 -0.01 -0.04 2.40 2.43 1h45A1 GLN 7 HG3 -0.01 0.02 -0.28 -0.04 2.39 2.07 1h45A1 GLN 7 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.82 1h45A1 GLN 7 HE22 -0.00 0.34 -0.04 -0.04 7.69 7.94 1h45A1 TRP 8 H 0.15 0.79 0.34 -0.55 7.97 8.70 1h45A1 TRP 8 HA -0.01 0.11 0.78 -0.75 4.62 4.74 1h45A1 TRP 8 HB2 -0.10 0.06 0.07 -0.04 3.23 3.22 1h45A1 TRP 8 HB3 -0.01 -0.06 0.05 -0.04 3.23 3.16 1h45A1 TRP 8 HD1 0.01 -0.01 -0.21 -0.04 7.22 6.97 1h45A1 TRP 8 HE1 -0.11 -0.08 0.06 -0.04 10.20 10.03 1h45A1 TRP 8 HE3 0.02 0.04 -0.14 -0.04 7.59 7.46 1h45A1 TRP 8 HZ2 0.19 -0.04 -0.13 -0.04 7.44 7.41 1h45A1 TRP 8 HZ3 0.19 0.03 -0.11 -0.04 7.13 7.21 1h45A1 TRP 8 HH2 0.28 -0.02 -0.13 -0.04 7.19 7.29 1h45A1 CYS 9 H -0.48 0.54 0.39 -0.55 8.50 8.40 1h45A1 CYS 9 HA 0.00 0.31 1.10 -0.75 4.58 5.24 1h45A1 CYS 9 HB2 -0.14 0.03 -0.03 -0.04 2.97 2.79 1h45A1 CYS 9 HB3 -0.15 -0.06 0.11 -0.04 2.97 2.83 1h45A1 ALA 10 H 0.03 0.80 0.44 -0.55 8.40 9.12 1h45A1 ALA 10 HA 0.10 0.10 0.78 -0.75 4.34 4.56 1h45A1 ALA 10 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.37 1h45A1 VAL 11 H 0.04 0.11 0.14 -0.55 8.24 7.98 1h45A1 VAL 11 HA 0.00 0.16 0.59 -0.75 4.13 4.12 1h45A1 VAL 11 HB 0.01 0.00 -0.14 -0.04 2.12 1.94 1h45A1 VAL 11 HG13 -0.01 0.03 -0.30 -0.04 0.97 0.65 1h45A1 VAL 11 HG23 0.06 -0.01 -0.07 -0.04 0.95 0.89 1h45A1 SER 12 H 0.02 0.12 0.01 -0.55 8.46 8.07 1h45A1 SER 12 HA 0.01 0.24 0.59 -0.75 4.49 4.58 1h45A1 SER 12 HB2 0.01 0.01 0.20 -0.04 3.95 4.13 1h45A1 SER 12 HB3 0.02 0.13 -0.15 -0.04 3.93 3.89 1h45A1 GLN 13 H 0.02 0.21 0.17 -0.55 8.47 8.33 1h45A1 GLN 13 HA 0.05 0.12 0.50 -0.75 4.36 4.28 1h45A1 GLN 13 HB2 0.03 0.05 0.11 -0.04 2.15 2.30 1h45A1 GLN 13 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 1h45A1 GLN 13 HG2 0.04 0.06 -0.01 -0.04 2.40 2.45 1h45A1 GLN 13 HG3 0.06 -0.02 -0.15 -0.04 2.39 2.24 1h45A1 GLN 13 HE21 0.12 0.04 -0.02 -0.04 6.97 7.07 1h45A1 GLN 13 HE22 0.08 0.03 -0.02 -0.04 7.69 7.74 1h45A1 PRO 14 HA 0.05 0.15 0.43 -0.51 4.44 4.55 1h45A1 PRO 14 HB2 0.04 -0.03 -0.01 -0.04 2.28 2.23 1h45A1 PRO 14 HB3 0.03 0.13 0.03 -0.04 2.02 2.18 1h45A1 PRO 14 HG2 0.03 0.09 0.04 -0.04 2.03 2.15 1h45A1 PRO 14 HG3 0.03 0.13 0.03 -0.04 2.03 2.18 1h45A1 PRO 14 HD2 0.03 -0.01 0.09 -0.04 3.68 3.75 1h45A1 PRO 14 HD3 0.03 0.10 0.18 -0.04 3.65 3.92 1h45A1 GLU 15 H 0.03 0.07 -0.41 -0.55 8.60 7.74 1h45A1 GLU 15 HA 0.02 0.13 0.43 -0.75 4.29 4.12 1h45A1 GLU 15 HB2 0.03 -0.05 0.15 -0.04 2.09 2.17 1h45A1 GLU 15 HB3 0.03 0.08 0.04 -0.04 1.99 2.10 1h45A1 GLU 15 HG2 0.02 0.02 0.06 -0.04 2.34 2.40 1h45A1 GLU 15 HG3 0.04 0.01 0.02 -0.04 2.34 2.38 1h45A1 ALA 16 H 0.02 0.37 -0.16 -0.55 8.40 8.09 1h45A1 ALA 16 HA -0.18 0.03 0.36 -0.75 4.34 3.80 1h45A1 ALA 16 HB3 0.03 0.05 0.10 -0.04 1.41 1.55 1h45A1 THR 17 H 0.08 0.56 -0.17 -0.55 8.28 8.20 1h45A1 THR 17 HA 0.28 0.03 0.37 -0.75 4.39 4.32 1h45A1 THR 17 HB 0.08 0.10 0.13 -0.04 4.32 4.59 1h45A1 THR 17 HG23 0.09 -0.00 -0.09 -0.04 1.22 1.18 1h45A1 LYS 18 H 0.05 0.36 -0.27 -0.55 8.42 8.00 1h45A1 LYS 18 HA 0.14 0.06 0.46 -0.75 4.32 4.22 1h45A1 LYS 18 HB2 0.05 -0.01 0.11 -0.04 1.87 1.99 1h45A1 LYS 18 HB3 0.03 0.01 0.12 -0.04 1.79 1.91 1h45A1 LYS 18 HG2 0.14 -0.03 -0.19 -0.04 1.46 1.34 1h45A1 LYS 18 HG3 0.17 -0.01 0.04 -0.04 1.46 1.63 1h45A1 LYS 18 HD2 -0.03 -0.05 0.07 -0.04 1.69 1.63 1h45A1 LYS 18 HD3 -0.05 -0.10 -0.10 -0.04 1.68 1.40 1h45A1 LYS 18 HE2 -0.17 -0.11 0.02 -0.04 2.99 2.69 1h45A1 LYS 18 HE3 -0.29 0.08 0.08 -0.04 2.99 2.82 1h45A1 CYS 19 H -0.01 0.60 -0.13 -0.55 8.50 8.41 1h45A1 CYS 19 HA 0.22 0.03 0.33 -0.75 4.58 4.41 1h45A1 CYS 19 HB2 -0.00 -0.02 0.02 -0.04 2.97 2.93 1h45A1 CYS 19 HB3 -0.31 0.09 0.13 -0.04 2.97 2.85 1h45A1 PHE 20 H -0.13 0.63 -0.11 -0.55 8.34 8.18 1h45A1 PHE 20 HA -0.03 0.01 0.39 -0.75 4.62 4.24 1h45A1 PHE 20 HB2 0.00 0.10 0.11 -0.04 3.15 3.33 1h45A1 PHE 20 HB3 -0.02 -0.03 0.02 -0.04 3.06 2.99 1h45A1 PHE 20 HD2 -0.00 -0.02 -0.07 -0.04 7.28 7.15 1h45A1 PHE 20 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 1h45A1 PHE 20 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 1h45A1 GLN 21 H 0.09 0.43 -0.35 -0.55 8.47 8.09 1h45A1 GLN 21 HA -0.06 -0.01 0.44 -0.75 4.36 3.98 1h45A1 GLN 21 HB2 0.06 0.16 0.14 -0.04 2.15 2.47 1h45A1 GLN 21 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.92 1h45A1 GLN 21 HG2 0.05 -0.08 0.03 -0.04 2.40 2.36 1h45A1 GLN 21 HG3 0.10 0.36 0.14 -0.04 2.39 2.95 1h45A1 GLN 21 HE21 0.07 -0.05 -0.03 -0.04 6.97 6.92 1h45A1 GLN 21 HE22 0.06 -0.03 -0.02 -0.04 7.69 7.67 1h45A1 TRP 22 H -0.03 0.46 -0.24 -0.55 7.97 7.62 1h45A1 TRP 22 HA -1.36 -0.01 0.37 -0.75 4.62 2.87 1h45A1 TRP 22 HB2 -0.17 0.04 0.06 -0.04 3.23 3.12 1h45A1 TRP 22 HB3 -0.23 0.17 0.18 -0.04 3.23 3.32 1h45A1 TRP 22 HD1 -0.34 -0.05 0.01 -0.04 7.22 6.81 1h45A1 TRP 22 HE1 0.01 0.00 -0.08 -0.04 10.20 10.09 1h45A1 TRP 22 HE3 -0.34 -0.03 -0.06 -0.04 7.59 7.11 1h45A1 TRP 22 HZ2 -0.17 0.01 -0.19 -0.04 7.44 7.05 1h45A1 TRP 22 HZ3 -1.87 -0.07 -0.09 -0.04 7.13 5.06 1h45A1 TRP 22 HH2 -0.96 -0.04 -0.13 -0.04 7.19 6.01 1h45A1 GLN 23 H -0.07 0.62 -0.09 -0.55 8.47 8.38 1h45A1 GLN 23 HA -0.28 0.00 0.41 -0.75 4.36 3.74 1h45A1 GLN 23 HB2 -0.10 0.02 0.09 -0.04 2.15 2.12 1h45A1 GLN 23 HB3 0.03 0.08 0.22 -0.04 2.02 2.31 1h45A1 GLN 23 HG2 -0.02 -0.05 -0.22 -0.04 2.40 2.06 1h45A1 GLN 23 HG3 -0.08 0.01 0.11 -0.04 2.39 2.38 1h45A1 GLN 23 HE21 0.03 -0.09 0.06 -0.04 6.97 6.93 1h45A1 GLN 23 HE22 -0.03 0.05 0.03 -0.04 7.69 7.69 1h45A1 ARG 24 H -0.08 0.52 -0.09 -0.55 8.46 8.26 1h45A1 ARG 24 HA -0.05 0.03 0.47 -0.75 4.34 4.04 1h45A1 ARG 24 HB2 -0.04 -0.05 0.07 -0.04 1.90 1.84 1h45A1 ARG 24 HB3 -0.03 -0.01 0.11 -0.04 1.80 1.82 1h45A1 ARG 24 HG2 -0.08 0.12 0.19 -0.04 1.67 1.86 1h45A1 ARG 24 HG3 -0.11 0.06 -0.05 -0.04 1.67 1.53 1h45A1 ARG 24 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1h45A1 ARG 24 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.09 1h45A1 ASN 25 H -0.26 0.50 -0.28 -0.55 8.53 7.94 1h45A1 ASN 25 HA -0.05 0.01 0.52 -0.75 4.76 4.49 1h45A1 ASN 25 HB2 -0.77 0.16 0.14 -0.04 2.88 2.37 1h45A1 ASN 25 HB3 -0.80 -0.04 -0.08 -0.04 2.79 1.83 1h45A1 ASN 25 HD21 -0.16 -0.06 -0.03 -0.04 7.03 6.73 1h45A1 ASN 25 HD22 -0.53 0.78 0.12 -0.04 7.74 8.06 1h45A1 MET 26 H -0.10 0.65 -0.06 -0.55 8.47 8.41 1h45A1 MET 26 HA 0.25 -0.00 0.34 -0.75 4.52 4.36 1h45A1 MET 26 HB2 -0.13 0.05 0.11 -0.04 2.15 2.15 1h45A1 MET 26 HB3 -0.03 0.14 -0.15 -0.04 2.03 1.95 1h45A1 MET 26 HG2 -0.09 0.20 0.01 -0.04 2.63 2.71 1h45A1 MET 26 HG3 -0.33 -0.01 -0.05 -0.04 2.56 2.12 1h45A1 MET 26 HE3 0.10 0.01 -0.07 -0.04 2.10 2.11 1h45A1 ARG 27 H -0.04 0.43 -0.28 -0.55 8.46 8.02 1h45A1 ARG 27 HA -0.01 0.05 0.38 -0.75 4.34 4.01 1h45A1 ARG 27 HB2 -0.03 0.09 0.18 -0.04 1.90 2.10 1h45A1 ARG 27 HB3 -0.01 -0.06 -0.02 -0.04 1.80 1.66 1h45A1 ARG 27 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.58 1h45A1 ARG 27 HG3 -0.05 0.09 0.06 -0.04 1.67 1.72 1h45A1 ARG 27 HD2 -0.03 -0.00 -0.07 -0.04 3.22 3.07 1h45A1 ARG 27 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1h45A1 ARG 28 H 0.02 0.46 -0.18 -0.55 8.46 8.21 1h45A1 ARG 28 HA 0.02 -0.01 0.44 -0.75 4.34 4.03 1h45A1 ARG 28 HB2 0.02 0.00 0.14 -0.04 1.90 2.03 1h45A1 ARG 28 HB3 0.08 0.11 0.17 -0.04 1.80 2.12 1h45A1 ARG 28 HG2 0.07 0.02 -0.23 -0.04 1.67 1.48 1h45A1 ARG 28 HG3 0.03 -0.05 0.05 -0.04 1.67 1.66 1h45A1 ARG 28 HD2 0.05 -0.05 -0.02 -0.04 3.22 3.16 1h45A1 ARG 28 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 1h45A1 VAL 29 H 0.12 0.47 -0.24 -0.55 8.24 8.04 1h45A1 VAL 29 HA 0.04 0.10 0.67 -0.75 4.13 4.19 1h45A1 VAL 29 HB -0.01 -0.04 0.12 -0.04 2.12 2.16 1h45A1 VAL 29 HG13 0.11 0.00 -0.02 -0.04 0.97 1.01 1h45A1 VAL 29 HG23 0.12 0.05 -0.05 -0.04 0.95 1.02 1h45A1 ARG 30 H 0.03 0.33 -0.65 -0.55 8.46 7.62 1h45A1 ARG 30 HA 0.01 0.05 0.31 -0.75 4.34 3.95 1h45A1 ARG 30 HB2 0.01 0.09 -0.26 -0.04 1.90 1.69 1h45A1 ARG 30 HB3 0.00 -0.09 0.23 -0.04 1.80 1.90 1h45A1 ARG 30 HG2 0.00 -0.10 -0.01 -0.04 1.67 1.52 1h45A1 ARG 30 HG3 0.00 -0.04 0.04 -0.04 1.67 1.64 1h45A1 ARG 30 HD2 0.01 0.30 -0.03 -0.04 3.22 3.46 1h45A1 ARG 30 HD3 0.01 0.01 -0.14 -0.04 3.22 3.06 1h45A1 GLY 31 H 0.03 0.58 -0.10 -0.55 8.43 8.40 1h45A1 GLY 31 HA2 0.01 0.14 0.77 -0.51 4.01 4.42 1h45A1 GLY 31 HA3 0.03 -0.03 0.23 -0.51 4.01 3.73 1h45A1 PRO 32 HA -0.02 0.07 0.37 -0.51 4.44 4.35 1h45A1 PRO 32 HB2 -0.03 -0.04 -0.00 -0.04 2.28 2.15 1h45A1 PRO 32 HB3 -0.02 0.03 -0.01 -0.04 2.02 1.98 1h45A1 PRO 32 HG2 -0.02 0.12 -0.12 -0.04 2.03 1.96 1h45A1 PRO 32 HG3 -0.01 0.02 0.00 -0.04 2.03 2.00 1h45A1 PRO 32 HD2 0.01 0.07 0.14 -0.04 3.68 3.86 1h45A1 PRO 32 HD3 -0.00 0.15 0.17 -0.04 3.65 3.92 1h45A1 PRO 33 HA -0.12 0.11 0.57 -0.51 4.44 4.49 1h45A1 PRO 33 HB2 -0.06 -0.01 -0.08 -0.04 2.28 2.08 1h45A1 PRO 33 HB3 -0.05 0.06 0.03 -0.04 2.02 2.02 1h45A1 PRO 33 HG2 -0.04 -0.01 0.07 -0.04 2.03 2.00 1h45A1 PRO 33 HG3 -0.03 -0.00 -0.04 -0.04 2.03 1.91 1h45A1 PRO 33 HD2 -0.03 0.04 0.19 -0.04 3.68 3.84 1h45A1 PRO 33 HD3 -0.03 0.18 0.13 -0.04 3.65 3.89 1h45A1 VAL 34 H -0.23 0.27 0.21 -0.55 8.24 7.94 1h45A1 VAL 34 HA -0.20 0.20 0.93 -0.75 4.13 4.31 1h45A1 VAL 34 HB -0.75 0.02 -0.12 -0.04 2.12 1.23 1h45A1 VAL 34 HG13 -1.04 -0.01 -0.10 -0.04 0.97 -0.22 1h45A1 VAL 34 HG23 -0.63 0.02 -0.01 -0.04 0.95 0.29 1h45A1 SER 35 H -0.08 0.71 0.29 -0.55 8.46 8.83 1h45A1 SER 35 HA -0.03 0.15 0.84 -0.75 4.49 4.71 1h45A1 SER 35 HB2 0.02 -0.02 0.06 -0.04 3.95 3.97 1h45A1 SER 35 HB3 -0.02 0.04 -0.11 -0.04 3.93 3.80 1h45A1 CYS 36 H 0.05 0.20 0.16 -0.55 8.50 8.35 1h45A1 CYS 36 HA -0.03 0.30 1.19 -0.75 4.58 5.29 1h45A1 CYS 36 HB2 -0.77 -0.01 0.01 -0.04 2.97 2.16 1h45A1 CYS 36 HB3 -0.50 -0.03 -0.04 -0.04 2.97 2.36 1h45A1 ILE 37 H -0.01 0.74 0.40 -0.55 8.25 8.83 1h45A1 ILE 37 HA 0.02 0.14 0.87 -0.75 4.18 4.45 1h45A1 ILE 37 HB -0.02 0.01 0.01 -0.04 1.89 1.85 1h45A1 ILE 37 HG12 -0.00 -0.12 -0.30 -0.04 1.49 1.02 1h45A1 ILE 37 HG13 -0.01 0.37 0.05 -0.04 1.21 1.57 1h45A1 ILE 37 HG23 -0.01 -0.03 -0.23 -0.04 0.93 0.62 1h45A1 ILE 37 HD13 0.02 0.03 0.05 -0.04 0.88 0.94 1h45A1 LYS 38 H 0.03 0.23 0.15 -0.55 8.42 8.27 1h45A1 LYS 38 HA 0.00 0.11 1.12 -0.75 4.32 4.79 1h45A1 LYS 38 HB2 0.04 -0.02 -0.04 -0.04 1.87 1.82 1h45A1 LYS 38 HB3 0.05 0.02 0.09 -0.04 1.79 1.90 1h45A1 LYS 38 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 1h45A1 LYS 38 HG3 0.05 -0.06 -0.10 -0.04 1.46 1.32 1h45A1 LYS 38 HD2 0.03 -0.02 -0.21 -0.04 1.69 1.45 1h45A1 LYS 38 HD3 0.02 0.13 -0.58 -0.04 1.68 1.21 1h45A1 LYS 38 HE2 0.02 -0.04 -0.36 -0.04 2.99 2.57 1h45A1 LYS 38 HE3 0.03 -0.09 -0.23 -0.04 2.99 2.66 1h45A1 ARG 39 H 0.00 0.69 0.28 -0.55 8.46 8.88 1h45A1 ARG 39 HA -0.01 0.18 0.71 -0.75 4.34 4.47 1h45A1 ARG 39 HB2 -0.02 0.10 -0.05 -0.04 1.90 1.88 1h45A1 ARG 39 HB3 -0.03 -0.29 0.10 -0.04 1.80 1.55 1h45A1 ARG 39 HG2 -0.02 0.01 -0.54 -0.04 1.67 1.08 1h45A1 ARG 39 HG3 -0.03 0.05 -0.38 -0.04 1.67 1.26 1h45A1 ARG 39 HD2 -0.02 -0.14 -0.00 -0.04 3.22 3.02 1h45A1 ARG 39 HD3 -0.01 0.14 0.09 -0.04 3.22 3.40 1h45A1 ASP 40 H -0.02 0.06 0.16 -0.55 8.40 8.05 1h45A1 ASP 40 HA -0.01 0.39 1.03 -0.75 4.63 5.28 1h45A1 ASP 40 HB2 -0.02 -0.02 0.05 -0.04 2.71 2.67 1h45A1 ASP 40 HB3 -0.02 0.01 0.17 -0.04 2.70 2.81 1h45A1 SER 41 H -0.04 0.12 0.16 -0.55 8.46 8.15 1h45A1 SER 41 HA -0.03 0.26 0.63 -0.75 4.49 4.60 1h45A1 SER 41 HB2 -0.15 0.04 0.19 -0.04 3.95 3.99 1h45A1 SER 41 HB3 -0.06 0.22 -0.13 -0.04 3.93 3.92 1h45A1 PRO 42 HA -0.12 0.12 0.42 -0.51 4.44 4.36 1h45A1 PRO 42 HB2 -0.35 0.07 0.00 -0.04 2.28 1.97 1h45A1 PRO 42 HB3 -0.34 0.05 0.12 -0.04 2.02 1.82 1h45A1 PRO 42 HG2 -0.69 -0.01 0.13 -0.04 2.03 1.43 1h45A1 PRO 42 HG3 -1.34 0.07 0.10 -0.04 2.03 0.82 1h45A1 PRO 42 HD2 -0.23 0.18 0.31 -0.04 3.68 3.90 1h45A1 PRO 42 HD3 -0.08 0.17 0.19 -0.04 3.65 3.90 1h45A1 ILE 43 H -0.15 0.15 -0.17 -0.55 8.25 7.53 1h45A1 ILE 43 HA -0.12 0.13 0.35 -0.75 4.18 3.78 1h45A1 ILE 43 HB -0.06 -0.04 0.03 -0.04 1.89 1.78 1h45A1 ILE 43 HG12 0.03 -0.08 0.04 -0.04 1.49 1.44 1h45A1 ILE 43 HG13 0.02 0.07 0.01 -0.04 1.21 1.26 1h45A1 ILE 43 HG23 -0.03 0.03 -0.14 -0.04 0.93 0.75 1h45A1 ILE 43 HD13 0.05 0.02 -0.05 -0.04 0.88 0.87 1h45A1 GLN 44 H -0.08 0.08 -0.25 -0.55 8.47 7.67 1h45A1 GLN 44 HA -0.05 0.13 0.43 -0.75 4.36 4.12 1h45A1 GLN 44 HB2 -0.05 -0.08 0.12 -0.04 2.15 2.10 1h45A1 GLN 44 HB3 -0.03 0.09 0.07 -0.04 2.02 2.11 1h45A1 GLN 44 HG2 -0.03 0.08 -0.00 -0.04 2.40 2.40 1h45A1 GLN 44 HG3 -0.05 -0.06 0.04 -0.04 2.39 2.28 1h45A1 GLN 44 HE21 -0.01 0.06 -0.00 -0.04 6.97 6.97 1h45A1 GLN 44 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.65 1h45A1 CYS 45 H -0.09 0.33 -0.29 -0.55 8.50 7.90 1h45A1 CYS 45 HA -0.07 0.09 0.40 -0.75 4.58 4.24 1h45A1 CYS 45 HB2 -0.08 0.03 0.07 -0.04 2.97 2.95 1h45A1 CYS 45 HB3 -0.10 0.04 -0.15 -0.04 2.97 2.71 1h45A1 ILE 46 H -0.15 0.63 -0.05 -0.55 8.25 8.13 1h45A1 ILE 46 HA -0.16 0.04 0.29 -0.75 4.18 3.59 1h45A1 ILE 46 HB -0.38 0.03 0.11 -0.04 1.89 1.62 1h45A1 ILE 46 HG12 -0.10 -0.01 -0.05 -0.04 1.49 1.28 1h45A1 ILE 46 HG13 -0.11 0.25 0.00 -0.04 1.21 1.31 1h45A1 ILE 46 HG23 -0.56 0.01 -0.16 -0.04 0.93 0.17 1h45A1 ILE 46 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.65 1h45A1 GLN 47 H -0.20 0.53 -0.22 -0.55 8.47 8.03 1h45A1 GLN 47 HA 0.04 0.08 0.36 -0.75 4.36 4.08 1h45A1 GLN 47 HB2 -0.02 0.00 0.12 -0.04 2.15 2.21 1h45A1 GLN 47 HB3 0.08 -0.00 -0.03 -0.04 2.02 2.02 1h45A1 GLN 47 HG2 0.28 -0.00 -0.02 -0.04 2.40 2.62 1h45A1 GLN 47 HG3 -0.17 0.29 0.09 -0.04 2.39 2.57 1h45A1 GLN 47 HE21 0.09 -0.03 -0.05 -0.04 6.97 6.94 1h45A1 GLN 47 HE22 0.24 0.04 -0.04 -0.04 7.69 7.89 1h45A1 ALA 48 H -0.05 0.56 -0.19 -0.55 8.40 8.17 1h45A1 ALA 48 HA -0.01 0.02 0.28 -0.75 4.34 3.87 1h45A1 ALA 48 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.34 1h45A1 ILE 49 H -0.07 0.46 -0.53 -0.55 8.25 7.56 1h45A1 ILE 49 HA -0.06 0.13 0.43 -0.75 4.18 3.93 1h45A1 ILE 49 HB -0.09 0.10 0.02 -0.04 1.89 1.89 1h45A1 ILE 49 HG12 -0.14 -0.13 -0.52 -0.04 1.49 0.65 1h45A1 ILE 49 HG13 -0.12 0.21 -0.15 -0.04 1.21 1.11 1h45A1 ILE 49 HG23 -0.08 0.02 -0.18 -0.04 0.93 0.65 1h45A1 ILE 49 HD13 -0.20 0.00 -0.42 -0.04 0.88 0.23 1h45A1 ALA 50 H -0.00 0.50 0.01 -0.55 8.40 8.36 1h45A1 ALA 50 HA 0.03 0.01 0.47 -0.75 4.34 4.10 1h45A1 ALA 50 HB3 0.15 0.01 0.21 -0.04 1.41 1.74 1h45A1 GLU 51 H 0.02 0.39 -0.49 -0.55 8.60 7.97 1h45A1 GLU 51 HA 0.01 0.11 0.68 -0.75 4.29 4.34 1h45A1 GLU 51 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 1h45A1 GLU 51 HB3 0.01 -0.06 0.15 -0.04 1.99 2.05 1h45A1 GLU 51 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 1h45A1 GLU 51 HG3 0.05 0.03 -0.10 -0.04 2.34 2.28 1h45A1 ASN 52 H -0.01 0.54 -0.43 -0.55 8.53 8.09 1h45A1 ASN 52 HA -0.02 0.14 0.43 -0.75 4.76 4.56 1h45A1 ASN 52 HB2 -0.00 -0.01 -0.38 -0.04 2.88 2.45 1h45A1 ASN 52 HB3 -0.01 -0.06 0.26 -0.04 2.79 2.94 1h45A1 ASN 52 HD21 -0.01 -0.01 0.07 -0.04 7.03 7.04 1h45A1 ASN 52 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.67 1h45A1 ARG 53 H -0.02 0.69 -0.07 -0.55 8.46 8.50 1h45A1 ARG 53 HA -0.01 0.13 0.81 -0.75 4.34 4.51 1h45A1 ARG 53 HB2 -0.01 0.05 0.07 -0.04 1.90 1.96 1h45A1 ARG 53 HB3 -0.01 -0.12 0.06 -0.04 1.80 1.69 1h45A1 ARG 53 HG2 -0.00 -0.07 0.02 -0.04 1.67 1.58 1h45A1 ARG 53 HG3 -0.00 0.25 -0.15 -0.04 1.67 1.73 1h45A1 ARG 53 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 1h45A1 ARG 53 HD3 -0.00 -0.10 -0.01 -0.04 3.22 3.07 1h45A1 ALA 54 H -0.04 0.35 0.04 -0.55 8.40 8.20 1h45A1 ALA 54 HA -0.05 0.09 0.44 -0.75 4.34 4.07 1h45A1 ALA 54 HB3 -0.08 -0.01 -0.25 -0.04 1.41 1.02 1h45A1 ASP 55 H -0.13 0.80 0.35 -0.55 8.40 8.88 1h45A1 ASP 55 HA -0.09 0.24 1.16 -0.75 4.63 5.19 1h45A1 ASP 55 HB2 -0.09 -0.08 0.10 -0.04 2.71 2.60 1h45A1 ASP 55 HB3 -0.07 0.06 0.06 -0.04 2.70 2.71 1h45A1 ALA 56 H -0.39 0.31 0.31 -0.55 8.40 8.08 1h45A1 ALA 56 HA -0.39 0.40 0.90 -0.75 4.34 4.49 1h45A1 ALA 56 HB3 -0.84 -0.01 -0.08 -0.04 1.41 0.44 1h45A1 VAL 57 H -0.44 0.39 0.30 -0.55 8.24 7.94 1h45A1 VAL 57 HA -0.49 0.09 0.62 -0.75 4.13 3.60 1h45A1 VAL 57 HB -0.26 0.09 -0.15 -0.04 2.12 1.76 1h45A1 VAL 57 HG13 -0.12 -0.01 -0.22 -0.04 0.97 0.58 1h45A1 VAL 57 HG23 -0.02 0.06 -0.01 -0.04 0.95 0.94 1h45A1 THR 58 H 0.25 0.22 0.20 -0.55 8.28 8.39 1h45A1 THR 58 HA 0.25 0.20 0.68 -0.75 4.39 4.77 1h45A1 THR 58 HB 0.26 0.06 0.11 -0.04 4.32 4.71 1h45A1 THR 58 HG23 0.48 -0.05 -0.25 -0.04 1.22 1.36 1h45A1 LEU 59 H 0.17 0.78 0.33 -0.55 8.37 9.10 1h45A1 LEU 59 HA 0.07 0.14 1.05 -0.75 4.35 4.86 1h45A1 LEU 59 HB2 0.11 0.07 -0.08 -0.04 1.64 1.69 1h45A1 LEU 59 HB3 0.16 -0.13 -0.06 -0.04 1.64 1.57 1h45A1 LEU 59 HG 0.03 0.04 -0.59 -0.04 1.64 1.08 1h45A1 LEU 59 HD13 0.04 0.02 -0.21 -0.04 0.93 0.74 1h45A1 LEU 59 HD23 -0.01 0.03 -0.11 -0.04 0.89 0.76 1h45A1 ASP 60 H 0.00 0.11 0.17 -0.55 8.40 8.14 1h45A1 ASP 60 HA -0.88 0.13 0.58 -0.75 4.63 3.70 1h45A1 ASP 60 HB2 -0.32 0.08 0.16 -0.04 2.71 2.59 1h45A1 ASP 60 HB3 0.18 0.03 0.16 -0.04 2.70 3.04 1h45A1 GLY 61 H 0.25 0.17 0.17 -0.55 8.43 8.47 1h45A1 GLY 61 HA2 0.25 0.21 0.33 -0.51 4.01 4.29 1h45A1 GLY 61 HA3 0.21 0.15 0.35 -0.51 4.01 4.21 1h45A1 GLY 62 H 0.15 -0.13 -0.15 -0.55 8.43 7.75 1h45A1 GLY 62 HA2 0.01 0.12 0.40 -0.51 4.01 4.03 1h45A1 GLY 62 HA3 -0.05 0.36 0.40 -0.51 4.01 4.22 1h45A1 PHE 63 H 0.27 0.22 -0.24 -0.55 8.34 8.04 1h45A1 PHE 63 HA 0.07 0.12 0.73 -0.75 4.62 4.78 1h45A1 PHE 63 HB2 0.04 -0.03 0.07 -0.04 3.15 3.19 1h45A1 PHE 63 HB3 0.00 0.03 0.02 -0.04 3.06 3.07 1h45A1 PHE 63 HD2 0.02 -0.07 -0.03 -0.04 7.28 7.16 1h45A1 PHE 63 HE2 0.04 -0.01 -0.10 -0.04 7.38 7.27 1h45A1 PHE 63 HZ -0.45 0.13 -0.03 -0.04 7.32 6.93 1h45A1 ILE 64 H 0.18 0.36 -0.22 -0.55 8.25 8.03 1h45A1 ILE 64 HA 0.09 0.06 0.35 -0.75 4.18 3.93 1h45A1 ILE 64 HB 0.20 0.13 0.11 -0.04 1.89 2.28 1h45A1 ILE 64 HG12 0.07 0.01 -0.08 -0.04 1.49 1.45 1h45A1 ILE 64 HG13 0.15 -0.00 -0.31 -0.04 1.21 1.01 1h45A1 ILE 64 HG23 0.12 0.01 -0.16 -0.04 0.93 0.86 1h45A1 ILE 64 HD13 0.17 -0.04 -0.06 -0.04 0.88 0.91 1h45A1 TYR 65 H 0.22 0.40 -0.24 -0.55 8.29 8.12 1h45A1 TYR 65 HA 0.05 0.03 0.30 -0.75 4.56 4.19 1h45A1 TYR 65 HB2 0.03 0.03 0.07 -0.04 3.06 3.16 1h45A1 TYR 65 HB3 -0.02 0.22 0.15 -0.04 2.98 3.28 1h45A1 TYR 65 HD2 -0.00 0.01 -0.07 -0.04 7.15 7.05 1h45A1 TYR 65 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.78 1h45A1 GLU 66 H 0.10 0.26 -0.15 -0.55 8.60 8.26 1h45A1 GLU 66 HA -0.07 0.03 0.36 -0.75 4.29 3.87 1h45A1 GLU 66 HB2 -0.04 -0.02 0.23 -0.04 2.09 2.22 1h45A1 GLU 66 HB3 0.05 0.03 -0.05 -0.04 1.99 1.98 1h45A1 GLU 66 HG2 -0.02 -0.07 0.00 -0.04 2.34 2.20 1h45A1 GLU 66 HG3 0.05 0.02 0.02 -0.04 2.34 2.38 1h45A1 ALA 67 H 0.03 0.62 -0.27 -0.55 8.40 8.24 1h45A1 ALA 67 HA -0.05 0.01 0.34 -0.75 4.34 3.89 1h45A1 ALA 67 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 1h45A1 GLY 68 H -0.06 0.39 -0.44 -0.55 8.43 7.77 1h45A1 GLY 68 HA2 -0.00 0.18 0.70 -0.51 4.01 4.37 1h45A1 GLY 68 HA3 -0.05 -0.09 0.40 -0.51 4.01 3.76 1h45A1 LEU 69 H -0.06 0.41 -0.21 -0.55 8.37 7.96 1h45A1 LEU 69 HA -0.08 0.07 0.64 -0.75 4.35 4.24 1h45A1 LEU 69 HB2 -0.01 0.13 0.08 -0.04 1.64 1.79 1h45A1 LEU 69 HB3 -0.07 -0.09 0.20 -0.04 1.64 1.63 1h45A1 LEU 69 HG -0.40 0.21 0.10 -0.04 1.64 1.50 1h45A1 LEU 69 HD13 -0.11 -0.02 0.02 -0.04 0.93 0.78 1h45A1 LEU 69 HD23 -0.33 -0.03 -0.04 -0.04 0.89 0.45 1h45A1 ALA 70 H -0.07 0.12 0.20 -0.55 8.40 8.10 1h45A1 ALA 70 HA -0.12 -0.03 0.68 -0.75 4.34 4.12 1h45A1 ALA 70 HB3 -0.08 0.03 0.11 -0.04 1.41 1.42 1h45A1 PRO 71 HA -0.17 0.02 0.33 -0.51 4.44 4.11 1h45A1 PRO 71 HB2 -0.16 0.08 0.19 -0.04 2.28 2.35 1h45A1 PRO 71 HB3 -0.16 -0.01 0.09 -0.04 2.02 1.90 1h45A1 PRO 71 HG2 -0.50 0.06 0.01 -0.04 2.03 1.55 1h45A1 PRO 71 HG3 -0.24 0.01 0.06 -0.04 2.03 1.82 1h45A1 PRO 71 HD2 -0.94 0.09 0.25 -0.04 3.68 3.04 1h45A1 PRO 71 HD3 -0.31 0.07 0.04 -0.04 3.65 3.41 1h45A1 TYR 72 H -0.14 0.32 0.33 -0.55 8.29 8.24 1h45A1 TYR 72 HA -0.02 0.19 0.98 -0.75 4.56 4.95 1h45A1 TYR 72 HB2 -0.03 0.25 0.11 -0.04 3.06 3.34 1h45A1 TYR 72 HB3 -0.02 -0.05 -0.01 -0.04 2.98 2.85 1h45A1 TYR 72 HD2 -0.03 0.14 -0.16 -0.04 7.15 7.07 1h45A1 TYR 72 HE2 -0.01 -0.03 -0.11 -0.04 6.85 6.66 1h45A1 LYS 73 H 0.07 0.61 0.02 -0.55 8.42 8.56 1h45A1 LYS 73 HA 0.02 0.18 0.34 -0.75 4.32 4.10 1h45A1 LYS 73 HB2 0.01 0.01 -0.28 -0.04 1.87 1.56 1h45A1 LYS 73 HB3 0.01 -0.08 0.22 -0.04 1.79 1.90 1h45A1 LYS 73 HG2 -0.01 0.12 0.06 -0.04 1.46 1.59 1h45A1 LYS 73 HG3 -0.02 -0.10 -0.12 -0.04 1.46 1.18 1h45A1 LYS 73 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 1h45A1 LYS 73 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 1h45A1 LYS 73 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 1h45A1 LYS 73 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1h45A1 LEU 74 H 0.04 0.66 0.11 -0.55 8.37 8.64 1h45A1 LEU 74 HA 0.00 0.13 0.76 -0.75 4.35 4.49 1h45A1 LEU 74 HB2 -0.01 -0.10 -0.15 -0.04 1.64 1.34 1h45A1 LEU 74 HB3 -0.03 -0.06 -0.15 -0.04 1.64 1.36 1h45A1 LEU 74 HG 0.03 0.06 -0.15 -0.04 1.64 1.54 1h45A1 LEU 74 HD13 -0.08 0.00 -0.10 -0.04 0.93 0.71 1h45A1 LEU 74 HD23 0.01 0.02 -0.26 -0.04 0.89 0.62 1h45A1 ARG 75 H -0.01 0.66 0.27 -0.55 8.46 8.82 1h45A1 ARG 75 HA -0.00 0.07 0.93 -0.75 4.34 4.58 1h45A1 ARG 75 HB2 0.01 0.02 0.16 -0.04 1.90 2.05 1h45A1 ARG 75 HB3 0.00 -0.05 -0.10 -0.04 1.80 1.61 1h45A1 ARG 75 HG2 -0.01 -0.01 -0.09 -0.04 1.67 1.52 1h45A1 ARG 75 HG3 -0.01 0.19 -0.55 -0.04 1.67 1.25 1h45A1 ARG 75 HD2 0.01 0.10 -0.09 -0.04 3.22 3.19 1h45A1 ARG 75 HD3 0.00 -0.07 -0.03 -0.04 3.22 3.08 1h45A1 PRO 76 HA -0.09 0.17 0.61 -0.51 4.44 4.63 1h45A1 PRO 76 HB2 -0.53 0.03 -0.11 -0.04 2.28 1.64 1h45A1 PRO 76 HB3 -0.40 -0.04 -0.03 -0.04 2.02 1.51 1h45A1 PRO 76 HG2 -0.09 0.16 0.00 -0.04 2.03 2.06 1h45A1 PRO 76 HG3 -0.19 0.00 -0.09 -0.04 2.03 1.71 1h45A1 PRO 76 HD2 -0.00 0.07 0.11 -0.04 3.68 3.81 1h45A1 PRO 76 HD3 -0.03 0.06 0.07 -0.04 3.65 3.70 1h45A1 VAL 77 H -0.00 0.62 0.40 -0.55 8.24 8.71 1h45A1 VAL 77 HA -0.00 0.28 0.97 -0.75 4.13 4.62 1h45A1 VAL 77 HB 0.08 -0.05 0.03 -0.04 2.12 2.14 1h45A1 VAL 77 HG13 0.01 0.03 -0.14 -0.04 0.97 0.83 1h45A1 VAL 77 HG23 0.09 0.03 -0.16 -0.04 0.95 0.87 1h45A1 ALA 78 H 0.09 0.26 0.24 -0.55 8.40 8.44 1h45A1 ALA 78 HA 0.18 0.23 0.75 -0.75 4.34 4.75 1h45A1 ALA 78 HB3 0.40 -0.00 -0.11 -0.04 1.41 1.66 1h45A1 ALA 79 H 0.24 0.67 0.26 -0.55 8.40 9.03 1h45A1 ALA 79 HA 0.24 0.12 0.96 -0.75 4.34 4.91 1h45A1 ALA 79 HB3 0.29 0.02 0.05 -0.04 1.41 1.73 1h45A1 GLU 80 H 0.18 0.59 0.26 -0.55 8.60 9.08 1h45A1 GLU 80 HA -0.10 0.18 0.66 -0.75 4.29 4.28 1h45A1 GLU 80 HB2 -0.25 -0.11 0.07 -0.04 2.09 1.75 1h45A1 GLU 80 HB3 -0.32 -0.02 0.07 -0.04 1.99 1.68 1h45A1 GLU 80 HG2 0.33 0.07 -0.04 -0.04 2.34 2.66 1h45A1 GLU 80 HG3 0.34 0.18 -0.11 -0.04 2.34 2.70 1h45A1 VAL 81 H -0.48 0.52 0.32 -0.55 8.24 8.05 1h45A1 VAL 81 HA -0.35 0.24 0.88 -0.75 4.13 4.15 1h45A1 VAL 81 HB -0.26 -0.14 -0.15 -0.04 2.12 1.54 1h45A1 VAL 81 HG13 -0.12 0.04 -0.19 -0.04 0.97 0.66 1h45A1 VAL 81 HG23 -0.05 0.04 -0.48 -0.04 0.95 0.41 1h45A1 TYR 82 H -0.27 0.80 0.35 -0.55 8.29 8.62 1h45A1 TYR 82 HA -0.21 0.28 0.93 -0.75 4.56 4.80 1h45A1 TYR 82 HB2 -0.14 0.12 0.07 -0.04 3.06 3.07 1h45A1 TYR 82 HB3 -0.17 -0.13 0.17 -0.04 2.98 2.81 1h45A1 TYR 82 HD2 -0.15 0.21 -0.33 -0.04 7.15 6.85 1h45A1 TYR 82 HE2 -0.06 -0.07 -0.13 -0.04 6.85 6.54 1h45A1 GLY 83 H 0.01 0.05 0.18 -0.55 8.43 8.13 1h45A1 GLY 83 HA2 -0.02 -0.04 0.37 -0.51 4.01 3.80 1h45A1 GLY 83 HA3 -0.02 0.27 0.73 -0.51 4.01 4.48 1h45A1 THR 84 H -0.03 0.52 0.05 -0.55 8.28 8.26 1h45A1 THR 84 HA -0.06 0.26 0.84 -0.75 4.39 4.67 1h45A1 THR 84 HB -0.04 -0.03 0.11 -0.04 4.32 4.32 1h45A1 THR 84 HG23 -0.05 0.03 -0.13 -0.04 1.22 1.03 1h45A1 GLU 85 H -0.05 0.19 0.10 -0.55 8.60 8.29 1h45A1 GLU 85 HA -0.04 0.14 0.34 -0.75 4.29 3.98 1h45A1 GLU 85 HB2 -0.03 -0.05 0.07 -0.04 2.09 2.04 1h45A1 GLU 85 HB3 -0.02 0.06 0.05 -0.04 1.99 2.03 1h45A1 GLU 85 HG2 -0.05 0.07 0.02 -0.04 2.34 2.34 1h45A1 GLU 85 HG3 -0.05 -0.06 0.07 -0.04 2.34 2.26 1h45A1 ARG 86 H -0.03 -0.04 -0.27 -0.55 8.46 7.57 1h45A1 ARG 86 HA -0.01 0.15 0.53 -0.75 4.34 4.26 1h45A1 ARG 86 HB2 -0.02 -0.04 -0.01 -0.04 1.90 1.78 1h45A1 ARG 86 HB3 -0.01 0.03 0.04 -0.04 1.80 1.82 1h45A1 ARG 86 HG2 -0.01 0.06 -0.02 -0.04 1.67 1.65 1h45A1 ARG 86 HG3 -0.02 -0.09 -0.00 -0.04 1.67 1.51 1h45A1 ARG 86 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.17 1h45A1 ARG 86 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1h45A1 GLN 87 H -0.02 -0.05 -0.51 -0.55 8.47 7.35 1h45A1 GLN 87 HA 0.00 0.22 0.71 -0.75 4.36 4.54 1h45A1 GLN 87 HB2 -0.01 -0.07 -0.17 -0.04 2.15 1.86 1h45A1 GLN 87 HB3 -0.00 -0.13 0.21 -0.04 2.02 2.06 1h45A1 GLN 87 HG2 0.01 -0.07 0.01 -0.04 2.40 2.31 1h45A1 GLN 87 HG3 0.02 0.06 -0.00 -0.04 2.39 2.43 1h45A1 GLN 87 HE21 0.01 -0.02 0.04 -0.04 6.97 6.97 1h45A1 GLN 87 HE22 0.02 0.02 0.02 -0.04 7.69 7.72 1h45A1 PRO 88 HA -0.04 0.25 0.74 -0.51 4.44 4.88 1h45A1 PRO 88 HB2 -0.04 -0.06 -0.08 -0.04 2.28 2.06 1h45A1 PRO 88 HB3 -0.05 0.04 -0.03 -0.04 2.02 1.94 1h45A1 PRO 88 HG2 -0.00 -0.04 -0.02 -0.04 2.03 1.93 1h45A1 PRO 88 HG3 -0.01 0.04 -0.01 -0.04 2.03 2.01 1h45A1 PRO 88 HD2 -0.00 0.09 -0.08 -0.04 3.68 3.65 1h45A1 PRO 88 HD3 -0.01 0.22 -0.38 -0.04 3.65 3.43 1h45A1 ARG 89 H -0.07 0.46 0.25 -0.55 8.46 8.55 1h45A1 ARG 89 HA -0.02 0.15 0.63 -0.75 4.34 4.34 1h45A1 ARG 89 HB2 -0.51 -0.03 0.03 -0.04 1.90 1.35 1h45A1 ARG 89 HB3 -0.07 0.14 -0.13 -0.04 1.80 1.70 1h45A1 ARG 89 HG2 -0.05 0.05 -0.22 -0.04 1.67 1.41 1h45A1 ARG 89 HG3 -0.11 -0.07 -0.05 -0.04 1.67 1.39 1h45A1 ARG 89 HD2 -0.44 0.09 -0.05 -0.04 3.22 2.78 1h45A1 ARG 89 HD3 -0.04 0.05 -0.09 -0.04 3.22 3.10 1h45A1 THR 90 H 0.04 0.24 0.06 -0.55 8.28 8.07 1h45A1 THR 90 HA -0.10 0.25 1.00 -0.75 4.39 4.79 1h45A1 THR 90 HB 0.09 -0.00 0.24 -0.04 4.32 4.60 1h45A1 THR 90 HG23 0.02 0.02 -0.14 -0.04 1.22 1.09 1h45A1 HIS 91 H -0.14 0.30 -0.31 -0.55 8.41 7.71 1h45A1 HIS 91 HA 0.16 0.07 0.61 -0.75 4.63 4.71 1h45A1 HIS 91 HB2 -0.16 0.11 -0.12 -0.04 3.26 3.05 1h45A1 HIS 91 HB3 -0.06 0.13 -0.24 -0.04 3.20 2.99 1h45A1 HIS 91 HD2 -0.71 -0.00 -0.35 -0.04 6.97 5.86 1h45A1 HIS 91 HE1 0.03 0.04 -0.06 -0.04 7.75 7.72 1h45A1 TYR 92 H -0.10 0.62 0.25 -0.55 8.29 8.51 1h45A1 TYR 92 HA -0.13 0.21 0.76 -0.75 4.56 4.64 1h45A1 TYR 92 HB2 -0.21 -0.20 0.22 -0.04 3.06 2.83 1h45A1 TYR 92 HB3 -0.33 0.07 -0.04 -0.04 2.98 2.64 1h45A1 TYR 92 HD2 0.08 -0.01 -0.13 -0.04 7.15 7.04 1h45A1 TYR 92 HE2 0.29 0.01 -0.07 -0.04 6.85 7.04 1h45A1 TYR 93 H 0.24 0.01 0.23 -0.55 8.29 8.22 1h45A1 TYR 93 HA -0.11 0.36 1.31 -0.75 4.56 5.37 1h45A1 TYR 93 HB2 -0.04 -0.14 0.06 -0.04 3.06 2.90 1h45A1 TYR 93 HB3 -0.07 0.16 -0.02 -0.04 2.98 3.01 1h45A1 TYR 93 HD2 -0.69 -0.05 -0.10 -0.04 7.15 6.27 1h45A1 TYR 93 HE2 -0.02 0.06 -0.10 -0.04 6.85 6.75 1h45A1 ALA 94 H 0.07 0.68 0.31 -0.55 8.40 8.92 1h45A1 ALA 94 HA 0.17 0.10 0.78 -0.75 4.34 4.63 1h45A1 ALA 94 HB3 0.09 0.00 0.09 -0.04 1.41 1.55 1h45A1 VAL 95 H 0.15 0.66 0.40 -0.55 8.24 8.90 1h45A1 VAL 95 HA 0.18 0.15 1.10 -0.75 4.13 4.81 1h45A1 VAL 95 HB 0.09 0.03 0.04 -0.04 2.12 2.24 1h45A1 VAL 95 HG13 0.18 0.02 -0.16 -0.04 0.97 0.96 1h45A1 VAL 95 HG23 0.02 -0.02 -0.27 -0.04 0.95 0.63 1h45A1 ALA 96 H 0.10 0.27 0.15 -0.55 8.40 8.38 1h45A1 ALA 96 HA -0.04 0.26 0.95 -0.75 4.34 4.75 1h45A1 ALA 96 HB3 0.13 0.02 0.08 -0.04 1.41 1.60 1h45A1 VAL 97 H -0.09 0.57 0.27 -0.55 8.24 8.43 1h45A1 VAL 97 HA -0.00 0.29 0.95 -0.75 4.13 4.61 1h45A1 VAL 97 HB -0.04 -0.05 0.11 -0.04 2.12 2.10 1h45A1 VAL 97 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.89 1h45A1 VAL 97 HG23 -0.14 -0.03 -0.11 -0.04 0.95 0.62 1h45A1 VAL 98 H 0.06 0.63 0.40 -0.55 8.24 8.77 1h45A1 VAL 98 HA 0.08 0.22 0.85 -0.75 4.13 4.54 1h45A1 VAL 98 HB -0.03 0.06 0.12 -0.04 2.12 2.24 1h45A1 VAL 98 HG13 0.06 0.02 -0.21 -0.04 0.97 0.79 1h45A1 VAL 98 HG23 -0.12 0.00 -0.29 -0.04 0.95 0.50 1h45A1 LYS 99 H 0.07 0.23 0.17 -0.55 8.42 8.33 1h45A1 LYS 99 HA -0.12 0.16 0.87 -0.75 4.32 4.47 1h45A1 LYS 99 HB2 -0.00 -0.04 0.15 -0.04 1.87 1.93 1h45A1 LYS 99 HB3 -0.13 0.13 0.08 -0.04 1.79 1.83 1h45A1 LYS 99 HG2 -0.08 0.00 -0.00 -0.04 1.46 1.33 1h45A1 LYS 99 HG3 0.12 -0.04 -0.03 -0.04 1.46 1.47 1h45A1 LYS 99 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1h45A1 LYS 99 HD3 -0.08 -0.02 0.04 -0.04 1.68 1.57 1h45A1 LYS 99 HE2 0.04 -0.09 -0.00 -0.04 2.99 2.89 1h45A1 LYS 99 HE3 0.08 0.12 -0.08 -0.04 2.99 3.07 1h45A1 LYS 100 H -0.21 0.69 0.19 -0.55 8.42 8.53 1h45A1 LYS 100 HA -0.10 -0.01 0.34 -0.75 4.32 3.81 1h45A1 LYS 100 HB2 -0.09 0.01 -0.25 -0.04 1.87 1.50 1h45A1 LYS 100 HB3 -0.12 0.03 0.03 -0.04 1.79 1.68 1h45A1 LYS 100 HG2 -0.07 -0.01 -0.12 -0.04 1.46 1.22 1h45A1 LYS 100 HG3 -0.06 -0.06 -0.01 -0.04 1.46 1.29 1h45A1 LYS 100 HD2 -0.06 0.04 0.03 -0.04 1.69 1.65 1h45A1 LYS 100 HD3 -0.04 -0.08 -0.01 -0.04 1.68 1.50 1h45A1 LYS 100 HE2 -0.04 -0.12 -0.07 -0.04 2.99 2.72 1h45A1 LYS 100 HE3 -0.05 0.08 -0.11 -0.04 2.99 2.87 1h45A1 GLY 101 H -0.08 0.16 0.11 -0.55 8.43 8.08 1h45A1 GLY 101 HA2 -0.05 -0.04 0.33 -0.51 4.01 3.74 1h45A1 GLY 101 HA3 -0.05 0.21 0.84 -0.51 4.01 4.49 1h45A1 GLY 102 H -0.11 0.28 -0.13 -0.55 8.43 7.92 1h45A1 GLY 102 HA2 -0.00 0.10 0.63 -0.51 4.01 4.22 1h45A1 GLY 102 HA3 -0.10 0.06 0.30 -0.51 4.01 3.75 1h45A1 SER 103 H 0.03 0.05 0.18 -0.55 8.46 8.17 1h45A1 SER 103 HA -0.08 0.25 0.94 -0.75 4.49 4.85 1h45A1 SER 103 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 1h45A1 SER 103 HB3 -0.01 0.03 -0.04 -0.04 3.93 3.87 1h45A1 PHE 104 H 0.07 -0.04 0.06 -0.55 8.34 7.88 1h45A1 PHE 104 HA -0.01 0.03 0.42 -0.75 4.62 4.31 1h45A1 PHE 104 HB2 -0.01 0.19 0.07 -0.04 3.15 3.36 1h45A1 PHE 104 HB3 -0.01 -0.04 0.12 -0.04 3.06 3.09 1h45A1 PHE 104 HD2 -0.00 0.01 -0.19 -0.04 7.28 7.05 1h45A1 PHE 104 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.22 1h45A1 PHE 104 HZ -0.03 0.22 0.00 -0.04 7.32 7.48 1h45A1 GLN 105 H 0.13 0.07 0.12 -0.55 8.47 8.25 1h45A1 GLN 105 HA -0.01 0.23 0.65 -0.75 4.36 4.47 1h45A1 GLN 105 HB2 0.05 -0.07 0.01 -0.04 2.15 2.10 1h45A1 GLN 105 HB3 0.03 -0.16 0.04 -0.04 2.02 1.89 1h45A1 GLN 105 HG2 0.01 0.08 -0.13 -0.04 2.40 2.32 1h45A1 GLN 105 HG3 0.01 0.15 -0.02 -0.04 2.39 2.49 1h45A1 GLN 105 HE21 -0.05 -0.15 -0.10 -0.04 6.97 6.64 1h45A1 GLN 105 HE22 -0.03 0.06 -0.06 -0.04 7.69 7.62 1h45A1 LEU 106 H 0.06 0.19 0.04 -0.55 8.37 8.11 1h45A1 LEU 106 HA 0.13 0.10 0.24 -0.75 4.35 4.07 1h45A1 LEU 106 HB2 0.09 0.02 -0.08 -0.04 1.64 1.63 1h45A1 LEU 106 HB3 0.08 0.01 -0.01 -0.04 1.64 1.68 1h45A1 LEU 106 HG 0.09 0.03 -0.17 -0.04 1.64 1.54 1h45A1 LEU 106 HD13 0.20 -0.00 -0.07 -0.04 0.93 1.02 1h45A1 LEU 106 HD23 0.11 0.02 -0.15 -0.04 0.89 0.82 1h45A1 ASN 107 H 0.02 0.06 -0.30 -0.55 8.53 7.76 1h45A1 ASN 107 HA -0.71 0.20 0.64 -0.75 4.76 4.13 1h45A1 ASN 107 HB2 0.21 0.04 0.14 -0.04 2.88 3.23 1h45A1 ASN 107 HB3 0.18 0.02 0.03 -0.04 2.79 2.98 1h45A1 ASN 107 HD21 0.07 0.01 -0.05 -0.04 7.03 7.02 1h45A1 ASN 107 HD22 0.13 0.02 -0.02 -0.04 7.74 7.84 1h45A1 GLU 108 H 0.00 0.50 -0.59 -0.55 8.60 7.96 1h45A1 GLU 108 HA -0.05 0.21 0.88 -0.75 4.29 4.58 1h45A1 GLU 108 HB2 0.13 -0.09 0.17 -0.04 2.09 2.26 1h45A1 GLU 108 HB3 0.04 0.04 0.16 -0.04 1.99 2.19 1h45A1 GLU 108 HG2 0.04 0.12 -0.16 -0.04 2.34 2.29 1h45A1 GLU 108 HG3 0.04 -0.16 -0.36 -0.04 2.34 1.82 1h45A1 LEU 109 H -0.07 0.19 -0.23 -0.55 8.37 7.71 1h45A1 LEU 109 HA -0.13 0.21 0.76 -0.75 4.35 4.44 1h45A1 LEU 109 HB2 0.28 0.04 -0.07 -0.04 1.64 1.85 1h45A1 LEU 109 HB3 0.39 -0.06 -0.02 -0.04 1.64 1.91 1h45A1 LEU 109 HG 0.15 0.09 -0.13 -0.04 1.64 1.71 1h45A1 LEU 109 HD13 0.46 -0.02 -0.10 -0.04 0.93 1.23 1h45A1 LEU 109 HD23 0.19 0.00 -0.24 -0.04 0.89 0.79 1h45A1 GLN 110 H -0.24 0.05 -0.16 -0.55 8.47 7.57 1h45A1 GLN 110 HA -1.64 0.11 0.36 -0.75 4.36 2.44 1h45A1 GLN 110 HB2 -0.17 -0.01 0.09 -0.04 2.15 2.02 1h45A1 GLN 110 HB3 -0.19 -0.03 0.05 -0.04 2.02 1.81 1h45A1 GLN 110 HG2 -0.46 0.10 0.12 -0.04 2.40 2.12 1h45A1 GLN 110 HG3 -0.03 -0.00 0.03 -0.04 2.39 2.35 1h45A1 GLN 110 HE21 -0.05 -0.04 -0.06 -0.04 6.97 6.78 1h45A1 GLN 110 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.56 1h45A1 GLY 111 H -0.49 0.79 0.38 -0.55 8.43 8.56 1h45A1 GLY 111 HA2 -0.12 0.04 0.40 -0.51 4.01 3.82 1h45A1 GLY 111 HA3 -0.14 0.05 0.53 -0.51 4.01 3.95 1h45A1 LEU 112 H -0.16 0.49 -0.39 -0.55 8.37 7.76 1h45A1 LEU 112 HA -0.10 0.13 0.65 -0.75 4.35 4.28 1h45A1 LEU 112 HB2 -0.06 0.08 0.02 -0.04 1.64 1.65 1h45A1 LEU 112 HB3 -0.23 -0.12 0.14 -0.04 1.64 1.39 1h45A1 LEU 112 HG -0.26 0.13 -0.23 -0.04 1.64 1.24 1h45A1 LEU 112 HD13 -0.94 -0.02 0.00 -0.04 0.93 -0.07 1h45A1 LEU 112 HD23 -0.23 -0.01 -0.11 -0.04 0.89 0.49 1h45A1 LYS 113 H -0.08 0.13 0.22 -0.55 8.42 8.14 1h45A1 LYS 113 HA 0.01 0.34 1.01 -0.75 4.32 4.93 1h45A1 LYS 113 HB2 -0.05 -0.11 0.20 -0.04 1.87 1.87 1h45A1 LYS 113 HB3 -0.03 0.09 0.06 -0.04 1.79 1.87 1h45A1 LYS 113 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.38 1h45A1 LYS 113 HG3 -0.02 -0.07 -0.06 -0.04 1.46 1.27 1h45A1 LYS 113 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 1h45A1 LYS 113 HD3 0.00 0.16 0.04 -0.04 1.68 1.84 1h45A1 LYS 113 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 1h45A1 LYS 113 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1h45A1 SER 114 H -0.14 0.48 0.40 -0.55 8.46 8.66 1h45A1 SER 114 HA -0.29 0.20 1.16 -0.75 4.49 4.81 1h45A1 SER 114 HB2 -0.41 0.00 -0.03 -0.04 3.95 3.47 1h45A1 SER 114 HB3 -1.27 0.04 -0.16 -0.04 3.93 2.51 1h45A1 CYS 115 H -0.32 0.61 0.37 -0.55 8.50 8.62 1h45A1 CYS 115 HA 0.04 0.11 0.99 -0.75 4.58 4.96 1h45A1 CYS 115 HB2 -0.17 -0.06 0.20 -0.04 2.97 2.91 1h45A1 CYS 115 HB3 -0.12 0.02 0.10 -0.04 2.97 2.93 1h45A1 HIS 116 H 0.27 0.68 0.38 -0.55 8.41 9.20 1h45A1 HIS 116 HA 0.22 0.16 1.14 -0.75 4.63 5.39 1h45A1 HIS 116 HB2 0.22 -0.04 0.15 -0.04 3.26 3.55 1h45A1 HIS 116 HB3 0.31 0.08 0.16 -0.04 3.20 3.71 1h45A1 HIS 116 HD2 0.13 0.07 -0.34 -0.04 6.97 6.78 1h45A1 HIS 116 HE1 0.01 -0.00 -0.11 -0.04 7.75 7.61 1h45A1 THR 117 H 0.15 0.18 0.27 -0.55 8.28 8.34 1h45A1 THR 117 HA -0.09 0.30 0.38 -0.75 4.39 4.23 1h45A1 THR 117 HB -0.42 -0.20 0.01 -0.04 4.32 3.68 1h45A1 THR 117 HG23 -0.14 0.10 -0.03 -0.04 1.22 1.10 1h45A1 GLY 118 H 0.20 0.12 -0.17 -0.55 8.43 8.03 1h45A1 GLY 118 HA2 0.16 0.18 0.32 -0.51 4.01 4.16 1h45A1 GLY 118 HA3 0.12 0.05 0.43 -0.51 4.01 4.10 1h45A1 LEU 119 H 0.19 0.86 0.13 -0.55 8.37 9.00 1h45A1 LEU 119 HA -0.77 -0.01 0.36 -0.75 4.35 3.18 1h45A1 LEU 119 HB2 -0.34 0.07 -0.07 -0.04 1.64 1.26 1h45A1 LEU 119 HB3 -0.11 0.03 0.04 -0.04 1.64 1.57 1h45A1 LEU 119 HG -0.46 -0.00 -0.23 -0.04 1.64 0.91 1h45A1 LEU 119 HD13 -1.51 -0.03 -0.01 -0.04 0.93 -0.67 1h45A1 LEU 119 HD23 -0.23 0.00 -0.11 -0.04 0.89 0.51 1h45A1 ARG 120 H -0.89 0.14 0.15 -0.55 8.46 7.31 1h45A1 ARG 120 HA 0.09 0.03 0.32 -0.75 4.34 4.03 1h45A1 ARG 120 HB2 -0.24 0.24 -0.29 -0.04 1.90 1.57 1h45A1 ARG 120 HB3 -0.40 -0.04 0.13 -0.04 1.80 1.46 1h45A1 ARG 120 HG2 -0.09 0.03 0.03 -0.04 1.67 1.60 1h45A1 ARG 120 HG3 -0.23 -0.05 -0.09 -0.04 1.67 1.25 1h45A1 ARG 120 HD2 -0.24 0.00 -0.03 -0.04 3.22 2.91 1h45A1 ARG 120 HD3 -0.09 0.03 -0.03 -0.04 3.22 3.09 1h45A1 ARG 121 H 0.24 0.43 -0.38 -0.55 8.46 8.19 1h45A1 ARG 121 HA 0.25 0.03 0.59 -0.75 4.34 4.47 1h45A1 ARG 121 HB2 0.21 0.08 -0.01 -0.04 1.90 2.14 1h45A1 ARG 121 HB3 0.15 -0.17 0.02 -0.04 1.80 1.76 1h45A1 ARG 121 HG2 0.58 0.19 -0.33 -0.04 1.67 2.07 1h45A1 ARG 121 HG3 0.15 0.02 -0.25 -0.04 1.67 1.55 1h45A1 ARG 121 HD2 0.43 -0.09 -0.00 -0.04 3.22 3.52 1h45A1 ARG 121 HD3 0.40 0.10 -0.06 -0.04 3.22 3.62 1h45A1 THR 122 H 0.20 0.03 0.15 -0.55 8.28 8.12 1h45A1 THR 122 HA 0.12 0.17 0.39 -0.75 4.39 4.32 1h45A1 THR 122 HB 0.29 -0.14 0.21 -0.04 4.32 4.63 1h45A1 THR 122 HG23 0.05 0.09 -0.15 -0.04 1.22 1.17 1h45A1 ALA 123 H 0.27 0.06 0.04 -0.55 8.40 8.23 1h45A1 ALA 123 HA 0.14 0.17 0.41 -0.75 4.34 4.31 1h45A1 ALA 123 HB3 0.32 0.04 -0.08 -0.04 1.41 1.65 1h45A1 GLY 124 H 0.17 -0.12 -0.35 -0.55 8.43 7.59 1h45A1 GLY 124 HA2 0.26 0.42 0.62 -0.51 4.01 4.80 1h45A1 GLY 124 HA3 0.21 -0.25 0.39 -0.51 4.01 3.85 1h45A1 TRP 125 H 0.25 0.20 -0.43 -0.55 7.97 7.45 1h45A1 TRP 125 HA 0.05 0.20 0.80 -0.75 4.62 4.91 1h45A1 TRP 125 HB2 0.06 0.14 -0.21 -0.04 3.23 3.18 1h45A1 TRP 125 HB3 0.03 -0.04 0.17 -0.04 3.23 3.35 1h45A1 TRP 125 HD1 -0.09 0.04 -0.08 -0.04 7.22 7.06 1h45A1 TRP 125 HE1 -0.17 0.04 -0.07 -0.04 10.20 9.96 1h45A1 TRP 125 HE3 -0.22 0.12 -0.02 -0.04 7.59 7.43 1h45A1 TRP 125 HZ2 -0.25 -0.07 -0.13 -0.04 7.44 6.94 1h45A1 TRP 125 HZ3 -0.40 0.07 -0.08 -0.04 7.13 6.68 1h45A1 TRP 125 HH2 -0.21 0.02 -0.07 -0.04 7.19 6.89 1h45A1 ASN 126 H 0.26 0.50 0.16 -0.55 8.53 8.91 1h45A1 ASN 126 HA -0.09 0.02 0.34 -0.75 4.76 4.28 1h45A1 ASN 126 HB2 0.04 -0.06 0.09 -0.04 2.88 2.91 1h45A1 ASN 126 HB3 -0.03 0.08 -0.01 -0.04 2.79 2.79 1h45A1 ASN 126 HD21 -0.01 0.15 -0.06 -0.04 7.03 7.08 1h45A1 ASN 126 HD22 0.03 -0.10 -0.16 -0.04 7.74 7.47 1h45A1 VAL 127 H -0.00 0.50 -0.07 -0.55 8.24 8.13 1h45A1 VAL 127 HA -0.06 0.11 0.47 -0.75 4.13 3.90 1h45A1 VAL 127 HB 0.02 0.05 0.06 -0.04 2.12 2.20 1h45A1 VAL 127 HG13 0.02 0.01 -0.28 -0.04 0.97 0.68 1h45A1 VAL 127 HG23 0.00 -0.03 -0.13 -0.04 0.95 0.75 1h45A1 PRO 128 HA -0.23 0.09 0.40 -0.51 4.44 4.19 1h45A1 PRO 128 HB2 -1.29 0.04 -0.10 -0.04 2.28 0.89 1h45A1 PRO 128 HB3 -0.84 0.04 0.01 -0.04 2.02 1.18 1h45A1 PRO 128 HG2 -0.36 0.05 -0.10 -0.04 2.03 1.58 1h45A1 PRO 128 HG3 -0.22 0.11 -0.31 -0.04 2.03 1.56 1h45A1 PRO 128 HD2 -0.06 -0.17 -0.37 -0.04 3.68 3.04 1h45A1 PRO 128 HD3 -0.03 0.24 0.00 -0.04 3.65 3.82 1h45A1 ILE 129 H -0.51 0.64 -0.18 -0.55 8.25 7.65 1h45A1 ILE 129 HA -0.45 0.05 0.34 -0.75 4.18 3.36 1h45A1 ILE 129 HB -0.87 0.06 -0.02 -0.04 1.89 1.02 1h45A1 ILE 129 HG12 -1.26 0.15 0.07 -0.04 1.49 0.40 1h45A1 ILE 129 HG13 -2.92 -0.12 -0.05 -0.04 1.21 -1.93 1h45A1 ILE 129 HG23 -0.65 -0.02 -0.13 -0.04 0.93 0.09 1h45A1 ILE 129 HD13 -0.55 -0.00 -0.13 -0.04 0.88 0.15 1h45A1 GLY 130 H -0.27 0.38 -0.27 -0.55 8.43 7.72 1h45A1 GLY 130 HA2 -0.16 -0.02 0.44 -0.51 4.01 3.76 1h45A1 GLY 130 HA3 -0.13 0.09 0.34 -0.51 4.01 3.81 1h45A1 THR 131 H -0.13 0.50 -0.20 -0.55 8.28 7.89 1h45A1 THR 131 HA -0.04 0.03 0.41 -0.75 4.39 4.05 1h45A1 THR 131 HB -0.05 0.07 0.12 -0.04 4.32 4.42 1h45A1 THR 131 HG23 0.06 -0.02 -0.05 -0.04 1.22 1.16 1h45A1 LEU 132 H -0.14 0.44 -0.20 -0.55 8.37 7.92 1h45A1 LEU 132 HA 0.21 0.11 0.60 -0.75 4.35 4.52 1h45A1 LEU 132 HB2 -0.26 0.02 0.02 -0.04 1.64 1.39 1h45A1 LEU 132 HB3 -0.33 -0.09 0.04 -0.04 1.64 1.22 1h45A1 LEU 132 HG -0.04 0.08 -0.02 -0.04 1.64 1.62 1h45A1 LEU 132 HD13 0.07 -0.04 -0.14 -0.04 0.93 0.78 1h45A1 LEU 132 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1h45A1 ARG 133 H -0.13 0.35 -0.45 -0.55 8.46 7.67 1h45A1 ARG 133 HA -0.13 -0.10 0.34 -0.75 4.34 3.69 1h45A1 ARG 133 HB2 -0.07 0.23 0.13 -0.04 1.90 2.15 1h45A1 ARG 133 HB3 -0.01 -0.06 -0.03 -0.04 1.80 1.65 1h45A1 ARG 133 HG2 -0.16 0.21 0.13 -0.04 1.67 1.81 1h45A1 ARG 133 HG3 -0.04 -0.03 0.10 -0.04 1.67 1.66 1h45A1 ARG 133 HD2 -0.00 -0.08 0.03 -0.04 3.22 3.13 1h45A1 ARG 133 HD3 -0.02 -0.10 -0.01 -0.04 3.22 3.05 1h45A1 PRO 134 HA -0.18 0.03 0.41 -0.51 4.44 4.19 1h45A1 PRO 134 HB2 -0.81 0.03 -0.01 -0.04 2.28 1.44 1h45A1 PRO 134 HB3 -0.34 -0.03 0.08 -0.04 2.02 1.70 1h45A1 PRO 134 HG2 -0.21 0.06 0.06 -0.04 2.03 1.90 1h45A1 PRO 134 HG3 -0.15 -0.03 0.05 -0.04 2.03 1.86 1h45A1 PRO 134 HD2 -0.15 0.21 -0.27 -0.04 3.68 3.42 1h45A1 PRO 134 HD3 -0.11 0.12 -0.01 -0.04 3.65 3.61 1h45A1 PHE 135 H -0.20 0.53 -0.28 -0.55 8.34 7.83 1h45A1 PHE 135 HA -0.04 0.10 0.68 -0.75 4.62 4.61 1h45A1 PHE 135 HB2 -0.54 0.05 0.03 -0.04 3.15 2.66 1h45A1 PHE 135 HB3 0.04 -0.08 0.09 -0.04 3.06 3.06 1h45A1 PHE 135 HD2 -0.05 0.03 0.07 -0.04 7.28 7.28 1h45A1 PHE 135 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 1h45A1 PHE 135 HZ 0.03 -0.06 -0.01 -0.04 7.32 7.24 1h45A1 LEU 136 H -0.15 0.39 -0.12 -0.55 8.37 7.94 1h45A1 LEU 136 HA -0.08 0.08 0.54 -0.75 4.35 4.14 1h45A1 LEU 136 HB2 -0.04 0.09 0.07 -0.04 1.64 1.72 1h45A1 LEU 136 HB3 -0.04 -0.18 0.03 -0.04 1.64 1.40 1h45A1 LEU 136 HG -0.36 0.20 -0.20 -0.04 1.64 1.24 1h45A1 LEU 136 HD13 -0.27 -0.04 -0.10 -0.04 0.93 0.48 1h45A1 LEU 136 HD23 -0.61 0.00 -0.19 -0.04 0.89 0.05 1h45A1 ASP 137 H 0.08 0.11 0.02 -0.55 8.40 8.07 1h45A1 ASP 137 HA 0.06 0.28 0.77 -0.75 4.63 4.98 1h45A1 ASP 137 HB2 0.06 -0.03 0.15 -0.04 2.71 2.85 1h45A1 ASP 137 HB3 0.07 0.08 -0.01 -0.04 2.70 2.80 1h45A1 TRP 138 H 0.23 0.18 -0.33 -0.55 7.97 7.50 1h45A1 TRP 138 HA -0.00 0.00 0.48 -0.75 4.62 4.35 1h45A1 TRP 138 HB2 -0.05 -0.03 0.07 -0.04 3.23 3.18 1h45A1 TRP 138 HB3 -0.05 0.11 0.07 -0.04 3.23 3.32 1h45A1 TRP 138 HD1 0.01 -0.00 -0.07 -0.04 7.22 7.12 1h45A1 TRP 138 HE1 0.02 0.80 -0.25 -0.04 10.20 10.73 1h45A1 TRP 138 HE3 -0.06 0.09 -0.03 -0.04 7.59 7.55 1h45A1 TRP 138 HZ2 0.01 0.02 -0.06 -0.04 7.44 7.37 1h45A1 TRP 138 HZ3 -0.04 0.05 -0.01 -0.04 7.13 7.08 1h45A1 TRP 138 HH2 -0.01 0.01 -0.00 -0.04 7.19 7.15 1h45A1 THR 139 H 0.05 0.12 0.13 -0.55 8.28 8.03 1h45A1 THR 139 HA -0.20 0.19 0.70 -0.75 4.39 4.33 1h45A1 THR 139 HB -0.10 0.01 0.19 -0.04 4.32 4.37 1h45A1 THR 139 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 1h45A1 GLY 140 H -1.98 -0.08 -0.49 -0.55 8.43 5.34 1h45A1 GLY 140 HA2 -2.50 -0.04 0.25 -0.51 4.01 1.21 1h45A1 GLY 140 HA3 -0.85 0.11 0.33 -0.51 4.01 3.09 1h45A1 PRO 141 HA 0.11 -0.05 0.24 -0.51 4.44 4.23 1h45A1 PRO 141 HB2 -0.02 0.05 0.01 -0.04 2.28 2.28 1h45A1 PRO 141 HB3 0.06 0.01 0.06 -0.04 2.02 2.10 1h45A1 PRO 141 HG2 0.04 0.04 0.05 -0.04 2.03 2.12 1h45A1 PRO 141 HG3 0.20 0.00 0.03 -0.04 2.03 2.22 1h45A1 PRO 141 HD2 -0.24 0.14 0.17 -0.04 3.68 3.71 1h45A1 PRO 141 HD3 -0.37 0.06 0.16 -0.04 3.65 3.45 1h45A1 PRO 142 HA 0.08 0.00 0.28 -0.51 4.44 4.30 1h45A1 PRO 142 HB2 0.06 -0.00 0.09 -0.04 2.28 2.38 1h45A1 PRO 142 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 1h45A1 PRO 142 HG2 0.05 0.03 -0.04 -0.04 2.03 2.02 1h45A1 PRO 142 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 1h45A1 PRO 142 HD2 -0.00 0.17 0.34 -0.04 3.68 4.15 1h45A1 PRO 142 HD3 -0.00 0.06 0.16 -0.04 3.65 3.83 1h45A1 GLU 143 H 0.09 0.49 -0.08 -0.55 8.60 8.55 1h45A1 GLU 143 HA 0.19 0.09 0.47 -0.75 4.29 4.29 1h45A1 GLU 143 HB2 0.14 0.03 0.03 -0.04 2.09 2.25 1h45A1 GLU 143 HB3 0.23 0.07 -0.04 -0.04 1.99 2.22 1h45A1 GLU 143 HG2 0.38 0.04 -0.36 -0.04 2.34 2.36 1h45A1 GLU 143 HG3 0.22 0.01 -0.02 -0.04 2.34 2.52 1h45A1 PRO 144 HA 0.17 0.07 0.46 -0.51 4.44 4.63 1h45A1 PRO 144 HB2 0.05 -0.15 0.05 -0.04 2.28 2.19 1h45A1 PRO 144 HB3 0.19 0.11 0.13 -0.04 2.02 2.40 1h45A1 PRO 144 HG2 0.32 -0.13 0.11 -0.04 2.03 2.30 1h45A1 PRO 144 HG3 0.43 0.09 0.09 -0.04 2.03 2.60 1h45A1 PRO 144 HD2 0.22 0.08 0.24 -0.04 3.68 4.19 1h45A1 PRO 144 HD3 0.19 0.29 0.27 -0.04 3.65 4.37 1h45A1 ILE 145 H -0.16 0.19 0.15 -0.55 8.25 7.89 1h45A1 ILE 145 HA -1.16 0.11 0.32 -0.75 4.18 2.70 1h45A1 ILE 145 HB -1.11 0.09 0.11 -0.04 1.89 0.93 1h45A1 ILE 145 HG12 -0.62 0.05 -0.06 -0.04 1.49 0.81 1h45A1 ILE 145 HG13 -0.49 -0.07 -0.15 -0.04 1.21 0.47 1h45A1 ILE 145 HG23 -0.05 -0.00 -0.03 -0.04 0.93 0.81 1h45A1 ILE 145 HD13 -1.32 0.02 0.02 -0.04 0.88 -0.44 1h45A1 GLU 146 H -0.25 0.07 -0.34 -0.55 8.60 7.54 1h45A1 GLU 146 HA -0.02 0.06 0.30 -0.75 4.29 3.87 1h45A1 GLU 146 HB2 -1.67 0.03 -0.03 -0.04 2.09 0.38 1h45A1 GLU 146 HB3 -1.21 0.05 -0.04 -0.04 1.99 0.74 1h45A1 GLU 146 HG2 -0.55 0.00 -0.00 -0.04 2.34 1.76 1h45A1 GLU 146 HG3 -0.20 -0.00 -0.01 -0.04 2.34 2.09 1h45A1 ALA 147 H -0.14 0.41 -0.35 -0.55 8.40 7.78 1h45A1 ALA 147 HA 0.20 0.07 0.37 -0.75 4.34 4.23 1h45A1 ALA 147 HB3 0.23 0.03 0.03 -0.04 1.41 1.67 1h45A1 ALA 148 H -0.02 0.25 -0.22 -0.55 8.40 7.86 1h45A1 ALA 148 HA 0.10 0.12 0.37 -0.75 4.34 4.18 1h45A1 ALA 148 HB3 0.04 -0.00 0.02 -0.04 1.41 1.43 1h45A1 VAL 149 H -0.07 0.42 -0.13 -0.55 8.24 7.91 1h45A1 VAL 149 HA -0.01 0.06 0.39 -0.75 4.13 3.81 1h45A1 VAL 149 HB 0.14 0.05 0.06 -0.04 2.12 2.33 1h45A1 VAL 149 HG13 0.26 -0.00 -0.14 -0.04 0.97 1.05 1h45A1 VAL 149 HG23 -0.32 0.05 -0.06 -0.04 0.95 0.58 1h45A1 ALA 150 H 0.09 0.52 -0.27 -0.55 8.40 8.19 1h45A1 ALA 150 HA 0.19 0.02 0.29 -0.75 4.34 4.09 1h45A1 ALA 150 HB3 0.17 -0.02 0.06 -0.04 1.41 1.58 1h45A1 ARG 151 H 0.12 0.19 -0.53 -0.55 8.46 7.68 1h45A1 ARG 151 HA 0.09 0.12 0.65 -0.75 4.34 4.44 1h45A1 ARG 151 HB2 0.11 0.04 0.09 -0.04 1.90 2.10 1h45A1 ARG 151 HB3 0.09 -0.04 0.04 -0.04 1.80 1.84 1h45A1 ARG 151 HG2 0.09 -0.02 -0.02 -0.04 1.67 1.68 1h45A1 ARG 151 HG3 0.11 0.23 0.02 -0.04 1.67 1.99 1h45A1 ARG 151 HD2 0.08 -0.01 -0.00 -0.04 3.22 3.25 1h45A1 ARG 151 HD3 0.09 -0.06 -0.03 -0.04 3.22 3.18 1h45A1 PHE 152 H 0.17 0.19 -0.25 -0.55 8.34 7.89 1h45A1 PHE 152 HA -0.09 0.05 0.53 -0.75 4.62 4.37 1h45A1 PHE 152 HB2 -0.15 -0.01 0.06 -0.04 3.15 3.01 1h45A1 PHE 152 HB3 -0.35 0.00 0.16 -0.04 3.06 2.83 1h45A1 PHE 152 HD2 -0.98 0.03 -0.12 -0.04 7.28 6.18 1h45A1 PHE 152 HE2 -0.31 0.03 -0.14 -0.04 7.38 6.92 1h45A1 PHE 152 HZ -0.31 -0.10 -0.15 -0.04 7.32 6.72 1h45A1 PHE 153 H 0.16 0.41 0.05 -0.55 8.34 8.40 1h45A1 PHE 153 HA -0.15 0.08 0.65 -0.75 4.62 4.44 1h45A1 PHE 153 HB2 0.15 -0.04 -0.06 -0.04 3.15 3.15 1h45A1 PHE 153 HB3 0.08 0.10 0.02 -0.04 3.06 3.23 1h45A1 PHE 153 HD2 0.12 0.09 -0.13 -0.04 7.28 7.32 1h45A1 PHE 153 HE2 0.22 -0.03 -0.15 -0.04 7.38 7.38 1h45A1 PHE 153 HZ 0.41 -0.02 -0.15 -0.04 7.32 7.52 1h45A1 SER 154 H 0.07 0.36 -0.10 -0.55 8.46 8.25 1h45A1 SER 154 HA 0.05 0.07 0.37 -0.75 4.49 4.21 1h45A1 SER 154 HB2 0.02 -0.09 0.04 -0.04 3.95 3.88 1h45A1 SER 154 HB3 -0.00 0.12 0.14 -0.04 3.93 4.14 1h45A1 ALA 155 H 0.11 0.27 -0.07 -0.55 8.40 8.17 1h45A1 ALA 155 HA 0.11 0.14 0.52 -0.75 4.34 4.36 1h45A1 ALA 155 HB3 0.06 0.01 -0.04 -0.04 1.41 1.40 1h45A1 SER 156 H 0.11 0.63 0.31 -0.55 8.46 8.96 1h45A1 SER 156 HA 0.06 0.25 0.79 -0.75 4.49 4.84 1h45A1 SER 156 HB2 0.15 -0.07 -0.14 -0.04 3.95 3.84 1h45A1 SER 156 HB3 0.20 -0.01 -0.00 -0.04 3.93 4.09 1h45A1 CYS 157 H 0.19 0.46 0.19 -0.55 8.50 8.79 1h45A1 CYS 157 HA 0.14 0.12 0.69 -0.75 4.58 4.77 1h45A1 CYS 157 HB2 0.19 0.02 -0.32 -0.04 2.97 2.82 1h45A1 CYS 157 HB3 0.14 -0.00 0.15 -0.04 2.97 3.21 1h45A1 VAL 158 H 0.10 0.66 0.10 -0.55 8.24 8.55 1h45A1 VAL 158 HA 0.14 0.13 0.78 -0.75 4.13 4.43 1h45A1 VAL 158 HB -0.06 -0.01 0.12 -0.04 2.12 2.13 1h45A1 VAL 158 HG13 -0.40 -0.02 -0.15 -0.04 0.97 0.36 1h45A1 VAL 158 HG23 -0.06 0.02 -0.17 -0.04 0.95 0.69 1h45A1 PRO 159 HA 0.12 0.11 0.31 -0.51 4.44 4.46 1h45A1 PRO 159 HB2 0.20 -0.10 0.17 -0.04 2.28 2.51 1h45A1 PRO 159 HB3 0.15 0.24 0.06 -0.04 2.02 2.42 1h45A1 PRO 159 HG2 0.22 0.09 0.06 -0.04 2.03 2.37 1h45A1 PRO 159 HG3 0.18 -0.04 -0.12 -0.04 2.03 2.02 1h45A1 PRO 159 HD2 0.16 -0.02 -0.24 -0.04 3.68 3.54 1h45A1 PRO 159 HD3 0.17 0.27 -0.30 -0.04 3.65 3.76 1h45A1 GLY 160 H 0.11 0.79 0.22 -0.55 8.43 9.01 1h45A1 GLY 160 HA2 0.11 -0.02 0.42 -0.51 4.01 4.00 1h45A1 GLY 160 HA3 0.23 0.02 0.66 -0.51 4.01 4.41 1h45A1 ALA 161 H 0.02 0.52 -0.16 -0.55 8.40 8.23 1h45A1 ALA 161 HA -0.04 -0.01 0.49 -0.75 4.34 4.02 1h45A1 ALA 161 HB3 -0.03 0.00 -0.04 -0.04 1.41 1.31 1h45A1 ASP 162 H 0.23 0.09 0.11 -0.55 8.40 8.28 1h45A1 ASP 162 HA 0.04 0.13 0.49 -0.75 4.63 4.53 1h45A1 ASP 162 HB2 0.07 0.10 0.14 -0.04 2.71 2.98 1h45A1 ASP 162 HB3 0.00 -0.03 0.20 -0.04 2.70 2.83 1h45A1 LYS 163 H 0.03 0.30 0.18 -0.55 8.42 8.37 1h45A1 LYS 163 HA 0.05 0.09 0.09 -0.75 4.32 3.80 1h45A1 LYS 163 HB2 0.03 0.10 0.05 -0.04 1.87 2.01 1h45A1 LYS 163 HB3 0.01 -0.04 0.01 -0.04 1.79 1.74 1h45A1 LYS 163 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.31 1h45A1 LYS 163 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 1h45A1 LYS 163 HD2 0.02 0.08 -0.08 -0.04 1.69 1.67 1h45A1 LYS 163 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 1h45A1 LYS 163 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 1h45A1 LYS 163 HE3 0.02 0.04 -0.07 -0.04 2.99 2.94 1h45A1 GLY 164 H -0.04 -0.04 -0.43 -0.55 8.43 7.37 1h45A1 GLY 164 HA2 -0.04 0.15 0.42 -0.51 4.01 4.03 1h45A1 GLY 164 HA3 -0.07 -0.01 0.22 -0.51 4.01 3.65 1h45A1 GLN 165 H -0.28 -0.00 -0.12 -0.55 8.47 7.52 1h45A1 GLN 165 HA -0.29 0.19 0.66 -0.75 4.36 4.16 1h45A1 GLN 165 HB2 -1.34 -0.06 0.07 -0.04 2.15 0.78 1h45A1 GLN 165 HB3 -1.14 0.02 0.01 -0.04 2.02 0.87 1h45A1 GLN 165 HG2 -0.24 0.07 -0.01 -0.04 2.40 2.17 1h45A1 GLN 165 HG3 -0.26 -0.09 -0.01 -0.04 2.39 2.00 1h45A1 GLN 165 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 1h45A1 GLN 165 HE22 -0.10 -0.04 0.02 -0.04 7.69 7.53 1h45A1 PHE 166 H -0.21 0.58 -0.15 -0.55 8.34 8.01 1h45A1 PHE 166 HA 0.05 0.25 0.83 -0.75 4.62 4.99 1h45A1 PHE 166 HB2 0.02 -0.05 0.05 -0.04 3.15 3.14 1h45A1 PHE 166 HB3 0.06 0.02 0.01 -0.04 3.06 3.10 1h45A1 PHE 166 HD2 0.02 0.04 -0.11 -0.04 7.28 7.20 1h45A1 PHE 166 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 1h45A1 PHE 166 HZ 0.03 0.03 -0.01 -0.04 7.32 7.33 1h45A1 PRO 167 HA 0.07 0.04 0.40 -0.51 4.44 4.43 1h45A1 PRO 167 HB2 0.05 0.02 -0.02 -0.04 2.28 2.29 1h45A1 PRO 167 HB3 0.03 0.13 0.10 -0.04 2.02 2.25 1h45A1 PRO 167 HG2 0.07 -0.03 0.03 -0.04 2.03 2.06 1h45A1 PRO 167 HG3 0.03 0.07 0.01 -0.04 2.03 2.10 1h45A1 PRO 167 HD2 0.05 0.23 -0.23 -0.04 3.68 3.69 1h45A1 PRO 167 HD3 -0.01 0.28 -0.37 -0.04 3.65 3.51 1h45A1 ASN 168 H 0.13 0.16 -0.28 -0.55 8.53 7.99 1h45A1 ASN 168 HA 0.09 0.10 0.46 -0.75 4.76 4.66 1h45A1 ASN 168 HB2 0.15 -0.10 0.06 -0.04 2.88 2.95 1h45A1 ASN 168 HB3 0.14 0.09 -0.06 -0.04 2.79 2.92 1h45A1 ASN 168 HD21 0.08 -0.09 0.07 -0.04 7.03 7.05 1h45A1 ASN 168 HD22 0.11 0.53 0.13 -0.04 7.74 8.46 1h45A1 LEU 169 H 0.17 0.33 -0.32 -0.55 8.37 8.00 1h45A1 LEU 169 HA 0.13 0.04 0.28 -0.75 4.35 4.05 1h45A1 LEU 169 HB2 0.13 0.14 -0.06 -0.04 1.64 1.81 1h45A1 LEU 169 HB3 0.05 -0.11 0.00 -0.04 1.64 1.55 1h45A1 LEU 169 HG 0.16 0.02 -0.04 -0.04 1.64 1.75 1h45A1 LEU 169 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 1h45A1 LEU 169 HD23 0.20 0.00 -0.25 -0.04 0.89 0.80 1h45A1 CYS 170 H 0.10 0.44 -0.39 -0.55 8.50 8.09 1h45A1 CYS 170 HA 0.09 -0.01 0.96 -0.75 4.58 4.86 1h45A1 CYS 170 HB2 0.07 0.12 -0.01 -0.04 2.97 3.11 1h45A1 CYS 170 HB3 0.06 -0.02 -0.01 -0.04 2.97 2.96 1h45A1 ARG 171 H 0.09 0.25 0.02 -0.55 8.46 8.26 1h45A1 ARG 171 HA 0.06 0.01 0.37 -0.75 4.34 4.02 1h45A1 ARG 171 HB2 0.07 0.05 0.22 -0.04 1.90 2.20 1h45A1 ARG 171 HB3 0.07 -0.01 0.17 -0.04 1.80 1.98 1h45A1 ARG 171 HG2 0.05 0.02 -0.06 -0.04 1.67 1.63 1h45A1 ARG 171 HG3 0.05 -0.05 0.07 -0.04 1.67 1.70 1h45A1 ARG 171 HD2 0.05 0.04 0.01 -0.04 3.22 3.28 1h45A1 ARG 171 HD3 0.04 -0.04 0.00 -0.04 3.22 3.18 1h45A1 LEU 172 H 0.10 0.54 -0.17 -0.55 8.37 8.29 1h45A1 LEU 172 HA 0.10 0.16 0.54 -0.75 4.35 4.40 1h45A1 LEU 172 HB2 0.10 -0.08 -0.54 -0.04 1.64 1.09 1h45A1 LEU 172 HB3 0.10 -0.04 -0.14 -0.04 1.64 1.52 1h45A1 LEU 172 HG 0.07 -0.07 -0.28 -0.04 1.64 1.31 1h45A1 LEU 172 HD13 0.01 0.03 -0.32 -0.04 0.93 0.60 1h45A1 LEU 172 HD23 0.05 0.03 -0.14 -0.04 0.89 0.78 1h45A1 CYS 173 H 0.12 0.30 -0.28 -0.55 8.50 8.09 1h45A1 CYS 173 HA 0.27 -0.05 0.42 -0.75 4.58 4.47 1h45A1 CYS 173 HB2 0.07 0.31 0.15 -0.04 2.97 3.45 1h45A1 CYS 173 HB3 0.06 -0.36 0.15 -0.04 2.97 2.78 1h45A1 ALA 174 H -0.27 -0.07 0.18 -0.55 8.40 7.69 1h45A1 ALA 174 HA -0.13 0.36 0.85 -0.75 4.34 4.66 1h45A1 ALA 174 HB3 -0.65 -0.00 0.08 -0.04 1.41 0.79 1h45A1 GLY 175 H -0.07 -0.12 -0.03 -0.55 8.43 7.66 1h45A1 GLY 175 HA2 -0.07 0.13 0.49 -0.51 4.01 4.05 1h45A1 GLY 175 HA3 -0.04 0.06 0.04 -0.51 4.01 3.56 1h45A1 THR 176 H -0.04 0.15 0.15 -0.55 8.28 8.00 1h45A1 THR 176 HA -0.03 0.17 0.60 -0.75 4.39 4.38 1h45A1 THR 176 HB -0.02 -0.03 0.16 -0.04 4.32 4.38 1h45A1 THR 176 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.02 1h45A1 GLY 177 H -0.01 0.20 0.16 -0.55 8.43 8.23 1h45A1 GLY 177 HA2 -0.01 0.10 0.35 -0.51 4.01 3.94 1h45A1 GLY 177 HA3 -0.01 -0.03 0.41 -0.51 4.01 3.87 1h45A1 GLU 178 H -0.01 0.12 0.20 -0.55 8.60 8.36 1h45A1 GLU 178 HA -0.01 0.12 0.43 -0.75 4.29 4.09 1h45A1 GLU 178 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 1h45A1 GLU 178 HB3 -0.01 0.01 0.03 -0.04 1.99 1.98 1h45A1 GLU 178 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1h45A1 GLU 178 HG3 -0.01 0.00 0.04 -0.04 2.34 2.34 1h45A1 ASN 179 H -0.02 0.54 -0.30 -0.55 8.53 8.21 1h45A1 ASN 179 HA -0.02 0.11 0.63 -0.75 4.76 4.72 1h45A1 ASN 179 HB2 -0.02 0.18 0.07 -0.04 2.88 3.07 1h45A1 ASN 179 HB3 -0.03 -0.05 -0.02 -0.04 2.79 2.65 1h45A1 ASN 179 HD21 -0.02 -0.03 -0.00 -0.04 7.03 6.94 1h45A1 ASN 179 HD22 -0.02 0.06 0.04 -0.04 7.74 7.78 1h45A1 LYS 180 H -0.01 0.47 -0.68 -0.55 8.42 7.65 1h45A1 LYS 180 HA -0.02 -0.21 0.38 -0.75 4.32 3.72 1h45A1 LYS 180 HB2 -0.01 0.21 -0.08 -0.04 1.87 1.95 1h45A1 LYS 180 HB3 0.00 -0.00 -0.00 -0.04 1.79 1.74 1h45A1 LYS 180 HG2 0.02 -0.06 -0.22 -0.04 1.46 1.17 1h45A1 LYS 180 HG3 0.00 0.01 -0.13 -0.04 1.46 1.30 1h45A1 LYS 180 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 1h45A1 LYS 180 HD3 0.01 -0.10 -0.07 -0.04 1.68 1.49 1h45A1 LYS 180 HE2 0.03 -0.09 -0.03 -0.04 2.99 2.86 1h45A1 LYS 180 HE3 0.04 0.02 -0.12 -0.04 2.99 2.89 1h45A1 CYS 181 H 0.02 -0.03 0.21 -0.55 8.50 8.15 1h45A1 CYS 181 HA 0.06 -0.04 0.32 -0.75 4.58 4.16 1h45A1 CYS 181 HB2 0.04 0.06 -0.37 -0.04 2.97 2.67 1h45A1 CYS 181 HB3 0.04 0.08 0.19 -0.04 2.97 3.24 1h45A1 ALA 182 H -0.01 0.45 -0.21 -0.55 8.40 8.08 1h45A1 ALA 182 HA -0.01 0.09 0.47 -0.75 4.34 4.14 1h45A1 ALA 182 HB3 -0.06 0.00 0.02 -0.04 1.41 1.33 1h45A1 PHE 183 H 0.04 0.21 0.14 -0.55 8.34 8.17 1h45A1 PHE 183 HA -0.29 0.09 0.58 -0.75 4.62 4.25 1h45A1 PHE 183 HB2 -0.07 0.01 0.10 -0.04 3.15 3.16 1h45A1 PHE 183 HB3 -0.16 0.01 0.28 -0.04 3.06 3.15 1h45A1 PHE 183 HD2 -0.05 0.09 0.00 -0.04 7.28 7.28 1h45A1 PHE 183 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.34 1h45A1 PHE 183 HZ 0.17 -0.09 -0.06 -0.04 7.32 7.30 1h45A1 SER 184 H -0.75 0.60 -0.29 -0.55 8.46 7.47 1h45A1 SER 184 HA -0.92 0.12 0.52 -0.75 4.49 3.45 1h45A1 SER 184 HB2 -0.17 -0.02 0.20 -0.04 3.95 3.91 1h45A1 SER 184 HB3 -0.21 0.21 -0.21 -0.04 3.93 3.68 1h45A1 SER 185 H -0.07 0.17 0.15 -0.55 8.46 8.16 1h45A1 SER 185 HA 0.17 0.19 0.40 -0.75 4.49 4.50 1h45A1 SER 185 HB2 0.07 0.12 0.14 -0.04 3.95 4.24 1h45A1 SER 185 HB3 0.12 -0.02 0.12 -0.04 3.93 4.11 1h45A1 GLN 186 H -0.08 -0.01 -0.51 -0.55 8.47 7.33 1h45A1 GLN 186 HA -0.02 0.13 0.49 -0.75 4.36 4.20 1h45A1 GLN 186 HB2 -0.06 -0.00 -0.03 -0.04 2.15 2.02 1h45A1 GLN 186 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 1h45A1 GLN 186 HG2 -0.04 -0.12 0.01 -0.04 2.40 2.21 1h45A1 GLN 186 HG3 -0.03 0.03 0.01 -0.04 2.39 2.36 1h45A1 GLN 186 HE21 -0.00 0.04 0.00 -0.04 6.97 6.96 1h45A1 GLN 186 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.60 1h45A1 GLU 187 H -0.04 0.41 -0.33 -0.55 8.60 8.09 1h45A1 GLU 187 HA -0.04 0.12 0.83 -0.75 4.29 4.45 1h45A1 GLU 187 HB2 -0.02 0.00 0.21 -0.04 2.09 2.24 1h45A1 GLU 187 HB3 -0.02 0.23 0.30 -0.04 1.99 2.46 1h45A1 GLU 187 HG2 0.08 0.07 0.02 -0.04 2.34 2.47 1h45A1 GLU 187 HG3 0.13 -0.13 -0.18 -0.04 2.34 2.11 1h45A1 PRO 188 HA 0.02 0.12 0.38 -0.51 4.44 4.45 1h45A1 PRO 188 HB2 -0.42 -0.00 -0.02 -0.04 2.28 1.80 1h45A1 PRO 188 HB3 -0.09 0.06 0.06 -0.04 2.02 2.01 1h45A1 PRO 188 HG2 -0.16 0.17 -0.03 -0.04 2.03 1.96 1h45A1 PRO 188 HG3 -0.07 0.07 0.00 -0.04 2.03 2.00 1h45A1 PRO 188 HD2 -0.17 -0.09 -0.15 -0.04 3.68 3.24 1h45A1 PRO 188 HD3 -0.07 0.36 0.11 -0.04 3.65 4.01 1h45A1 TYR 189 H 0.02 -0.04 -0.38 -0.55 8.29 7.34 1h45A1 TYR 189 HA 0.03 0.25 0.78 -0.75 4.56 4.87 1h45A1 TYR 189 HB2 0.05 -0.14 0.04 -0.04 3.06 2.96 1h45A1 TYR 189 HB3 0.04 0.05 0.03 -0.04 2.98 3.06 1h45A1 TYR 189 HD2 0.02 0.08 -0.19 -0.04 7.15 7.01 1h45A1 TYR 189 HE2 -0.01 0.15 -0.13 -0.04 6.85 6.83 1h45A1 PHE 190 H 0.23 0.48 -0.29 -0.55 8.34 8.21 1h45A1 PHE 190 HA -0.04 0.16 0.67 -0.75 4.62 4.66 1h45A1 PHE 190 HB2 -0.06 0.06 0.21 -0.04 3.15 3.32 1h45A1 PHE 190 HB3 -0.05 0.09 0.08 -0.04 3.06 3.14 1h45A1 PHE 190 HD2 -0.21 0.05 -0.09 -0.04 7.28 6.99 1h45A1 PHE 190 HE2 -1.01 -0.02 -0.05 -0.04 7.38 6.26 1h45A1 PHE 190 HZ -0.49 -0.02 -0.07 -0.04 7.32 6.70 1h45A1 SER 191 H -0.74 0.66 0.38 -0.55 8.46 8.22 1h45A1 SER 191 HA -0.71 0.00 0.43 -0.75 4.49 3.46 1h45A1 SER 191 HB2 -1.52 0.05 -0.17 -0.04 3.95 2.28 1h45A1 SER 191 HB3 -0.42 0.13 0.03 -0.04 3.93 3.63 1h45A1 TYR 192 H -0.28 0.11 0.18 -0.55 8.29 7.74 1h45A1 TYR 192 HA -0.05 0.08 0.40 -0.75 4.56 4.24 1h45A1 TYR 192 HB2 -0.10 -0.00 0.17 -0.04 3.06 3.09 1h45A1 TYR 192 HB3 -0.10 0.02 0.04 -0.04 2.98 2.89 1h45A1 TYR 192 HD2 -0.06 -0.02 0.12 -0.04 7.15 7.15 1h45A1 TYR 192 HE2 0.05 0.03 0.01 -0.04 6.85 6.90 1h45A1 SER 193 H 0.08 0.10 -0.01 -0.55 8.46 8.08 1h45A1 SER 193 HA 0.11 0.08 0.44 -0.75 4.49 4.37 1h45A1 SER 193 HB2 0.04 0.05 0.00 -0.04 3.95 4.00 1h45A1 SER 193 HB3 0.06 0.11 -0.02 -0.04 3.93 4.04 1h45A1 GLY 194 H 0.01 0.19 -0.37 -0.55 8.43 7.72 1h45A1 GLY 194 HA2 0.15 0.21 0.54 -0.51 4.01 4.40 1h45A1 GLY 194 HA3 0.11 0.12 -0.02 -0.51 4.01 3.71 1h45A1 ALA 195 H 0.01 0.54 -0.37 -0.55 8.40 8.03 1h45A1 ALA 195 HA -0.04 0.09 0.29 -0.75 4.34 3.92 1h45A1 ALA 195 HB3 0.02 0.01 -0.28 -0.04 1.41 1.12 1h45A1 PHE 196 H 0.13 0.41 -0.32 -0.55 8.34 8.00 1h45A1 PHE 196 HA -0.16 0.05 0.35 -0.75 4.62 4.11 1h45A1 PHE 196 HB2 -0.11 -0.05 0.01 -0.04 3.15 2.97 1h45A1 PHE 196 HB3 -0.10 0.10 0.03 -0.04 3.06 3.05 1h45A1 PHE 196 HD2 -0.20 0.01 -0.09 -0.04 7.28 6.96 1h45A1 PHE 196 HE2 -0.53 0.06 -0.12 -0.04 7.38 6.75 1h45A1 PHE 196 HZ -1.09 0.06 -0.08 -0.04 7.32 6.17 1h45A1 LYS 197 H -0.02 0.47 -0.32 -0.55 8.42 7.99 1h45A1 LYS 197 HA -0.25 0.01 0.43 -0.75 4.32 3.75 1h45A1 LYS 197 HB2 0.02 0.03 0.12 -0.04 1.87 2.00 1h45A1 LYS 197 HB3 0.12 0.17 0.16 -0.04 1.79 2.20 1h45A1 LYS 197 HG2 0.25 -0.02 -0.21 -0.04 1.46 1.44 1h45A1 LYS 197 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 1h45A1 LYS 197 HD2 0.08 -0.03 -0.01 -0.04 1.69 1.69 1h45A1 LYS 197 HD3 0.20 0.09 -0.04 -0.04 1.68 1.89 1h45A1 LYS 197 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 1h45A1 LYS 197 HE3 0.14 -0.00 -0.06 -0.04 2.99 3.03 1h45A1 CYS 198 H -0.40 0.54 -0.26 -0.55 8.50 7.83 1h45A1 CYS 198 HA -1.28 0.01 0.33 -0.75 4.58 2.88 1h45A1 CYS 198 HB2 -1.32 -0.02 0.08 -0.04 2.97 1.68 1h45A1 CYS 198 HB3 -0.41 0.29 0.14 -0.04 2.97 2.94 1h45A1 LEU 199 H -0.27 0.26 -0.60 -0.55 8.37 7.21 1h45A1 LEU 199 HA -0.13 0.13 0.42 -0.75 4.35 4.01 1h45A1 LEU 199 HB2 -0.10 -0.06 -0.18 -0.04 1.64 1.26 1h45A1 LEU 199 HB3 -0.21 0.11 0.05 -0.04 1.64 1.55 1h45A1 LEU 199 HG 0.06 0.03 -0.38 -0.04 1.64 1.31 1h45A1 LEU 199 HD13 0.01 0.02 -0.31 -0.04 0.93 0.61 1h45A1 LEU 199 HD23 0.13 -0.02 -0.29 -0.04 0.89 0.67 1h45A1 ARG 200 H -0.44 0.57 0.04 -0.55 8.46 8.08 1h45A1 ARG 200 HA -0.09 0.03 0.35 -0.75 4.34 3.88 1h45A1 ARG 200 HB2 -0.32 -0.01 0.18 -0.04 1.90 1.71 1h45A1 ARG 200 HB3 -0.19 -0.04 -0.01 -0.04 1.80 1.53 1h45A1 ARG 200 HG2 -0.71 -0.02 -0.02 -0.04 1.67 0.88 1h45A1 ARG 200 HG3 -1.54 0.18 -0.03 -0.04 1.67 0.24 1h45A1 ARG 200 HD2 -0.23 -0.01 -0.05 -0.04 3.22 2.89 1h45A1 ARG 200 HD3 -0.61 -0.05 -0.10 -0.04 3.22 2.42 1h45A1 ASP 201 H -0.13 0.84 -0.13 -0.55 8.40 8.43 1h45A1 ASP 201 HA -0.02 0.02 0.43 -0.75 4.63 4.31 1h45A1 ASP 201 HB2 0.02 0.00 0.00 -0.04 2.71 2.69 1h45A1 ASP 201 HB3 0.07 -0.03 0.05 -0.04 2.70 2.75 1h45A1 GLY 202 H -0.07 0.36 -0.72 -0.55 8.43 7.45 1h45A1 GLY 202 HA2 -0.03 0.12 0.28 -0.51 4.01 3.88 1h45A1 GLY 202 HA3 -0.01 0.05 0.52 -0.51 4.01 4.06 1h45A1 ALA 203 H -0.06 0.14 -0.19 -0.55 8.40 7.74 1h45A1 ALA 203 HA 0.01 0.04 0.40 -0.75 4.34 4.04 1h45A1 ALA 203 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 1h45A1 GLY 204 H -0.11 0.39 -0.09 -0.55 8.43 8.07 1h45A1 GLY 204 HA2 -0.06 0.16 0.70 -0.51 4.01 4.30 1h45A1 GLY 204 HA3 -0.11 -0.08 -0.04 -0.51 4.01 3.28 1h45A1 ASP 205 H -0.10 0.63 0.25 -0.55 8.40 8.63 1h45A1 ASP 205 HA 0.02 0.20 0.85 -0.75 4.63 4.95 1h45A1 ASP 205 HB2 -0.15 0.05 0.15 -0.04 2.71 2.72 1h45A1 ASP 205 HB3 -0.05 -0.04 0.12 -0.04 2.70 2.69 1h45A1 VAL 206 H -0.15 0.21 0.20 -0.55 8.24 7.95 1h45A1 VAL 206 HA -0.08 0.34 0.80 -0.75 4.13 4.43 1h45A1 VAL 206 HB 0.03 0.08 -0.21 -0.04 2.12 1.98 1h45A1 VAL 206 HG13 -0.28 -0.00 -0.06 -0.04 0.97 0.59 1h45A1 VAL 206 HG23 -0.52 -0.01 -0.22 -0.04 0.95 0.17 1h45A1 ALA 207 H -0.23 0.66 0.28 -0.55 8.40 8.57 1h45A1 ALA 207 HA -0.30 0.27 1.04 -0.75 4.34 4.60 1h45A1 ALA 207 HB3 -0.04 -0.02 -0.12 -0.04 1.41 1.19 1h45A1 PHE 208 H -0.15 0.64 0.31 -0.55 8.34 8.59 1h45A1 PHE 208 HA 0.00 0.31 0.99 -0.75 4.62 5.17 1h45A1 PHE 208 HB2 -0.11 -0.06 0.37 -0.04 3.15 3.31 1h45A1 PHE 208 HB3 0.03 0.22 0.21 -0.04 3.06 3.48 1h45A1 PHE 208 HD2 -0.45 0.05 -0.04 -0.04 7.28 6.80 1h45A1 PHE 208 HE2 -0.12 0.01 -0.12 -0.04 7.38 7.11 1h45A1 PHE 208 HZ 0.22 0.05 -0.13 -0.04 7.32 7.42 1h45A1 ILE 209 H 0.12 0.49 0.21 -0.55 8.25 8.52 1h45A1 ILE 209 HA 0.24 -0.00 0.71 -0.75 4.18 4.37 1h45A1 ILE 209 HB 0.16 -0.28 0.19 -0.04 1.89 1.92 1h45A1 ILE 209 HG12 -0.02 0.10 -0.17 -0.04 1.49 1.36 1h45A1 ILE 209 HG13 -0.06 0.14 -0.24 -0.04 1.21 1.01 1h45A1 ILE 209 HG23 0.07 0.01 -0.36 -0.04 0.93 0.61 1h45A1 ILE 209 HD13 -0.24 -0.02 -0.10 -0.04 0.88 0.48 1h45A1 GLY 210 H 0.19 0.04 0.20 -0.55 8.43 8.31 1h45A1 GLY 210 HA2 0.17 0.41 0.87 -0.51 4.01 4.95 1h45A1 GLY 210 HA3 -0.12 -0.08 0.41 -0.51 4.01 3.70 1h45A1 GLU 211 H -0.03 0.29 0.34 -0.55 8.60 8.65 1h45A1 GLU 211 HA -0.15 0.15 0.41 -0.75 4.29 3.95 1h45A1 GLU 211 HB2 -0.62 0.10 0.12 -0.04 2.09 1.65 1h45A1 GLU 211 HB3 -0.21 0.05 0.18 -0.04 1.99 1.96 1h45A1 GLU 211 HG2 -0.82 0.05 -0.35 -0.04 2.34 1.18 1h45A1 GLU 211 HG3 -2.09 0.07 -0.02 -0.04 2.34 0.26 1h45A1 SER 212 H -0.28 -0.02 -0.20 -0.55 8.46 7.41 1h45A1 SER 212 HA 0.05 0.26 0.63 -0.75 4.49 4.68 1h45A1 SER 212 HB2 -0.17 0.10 0.09 -0.04 3.95 3.92 1h45A1 SER 212 HB3 -0.28 0.03 0.08 -0.04 3.93 3.72 1h45A1 THR 213 H -0.28 0.20 -0.26 -0.55 8.28 7.40 1h45A1 THR 213 HA -0.22 0.01 0.27 -0.75 4.39 3.69 1h45A1 THR 213 HB -0.38 0.13 0.03 -0.04 4.32 4.06 1h45A1 THR 213 HG23 -0.14 0.04 -0.23 -0.04 1.22 0.86 1h45A1 VAL 214 H -0.54 0.21 -0.20 -0.55 8.24 7.16 1h45A1 VAL 214 HA -0.83 0.07 0.32 -0.75 4.13 2.94 1h45A1 VAL 214 HB -0.80 0.00 0.04 -0.04 2.12 1.32 1h45A1 VAL 214 HG13 -1.05 0.03 -0.06 -0.04 0.97 -0.15 1h45A1 VAL 214 HG23 -0.39 0.03 -0.07 -0.04 0.95 0.48 1h45A1 PHE 215 H -0.31 0.15 -0.33 -0.55 8.34 7.31 1h45A1 PHE 215 HA -0.06 0.18 0.45 -0.75 4.62 4.43 1h45A1 PHE 215 HB2 -0.13 0.06 0.11 -0.04 3.15 3.15 1h45A1 PHE 215 HB3 -0.07 0.01 0.01 -0.04 3.06 2.97 1h45A1 PHE 215 HD2 -0.10 0.02 0.06 -0.04 7.28 7.21 1h45A1 PHE 215 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.35 1h45A1 PHE 215 HZ 0.11 -0.07 -0.30 -0.04 7.32 7.01 1h45A1 GLU 216 H -0.04 0.36 -0.11 -0.55 8.60 8.27 1h45A1 GLU 216 HA -0.00 0.10 0.43 -0.75 4.29 4.05 1h45A1 GLU 216 HB2 -0.07 -0.00 -0.01 -0.04 2.09 1.97 1h45A1 GLU 216 HB3 -0.05 -0.02 0.02 -0.04 1.99 1.90 1h45A1 GLU 216 HG2 -0.08 0.03 -0.04 -0.04 2.34 2.20 1h45A1 GLU 216 HG3 -0.10 0.45 -0.08 -0.04 2.34 2.56 1h45A1 ASP 217 H -0.06 0.43 -0.21 -0.55 8.40 8.01 1h45A1 ASP 217 HA 0.03 0.13 0.70 -0.75 4.63 4.73 1h45A1 ASP 217 HB2 0.12 0.07 0.01 -0.04 2.71 2.87 1h45A1 ASP 217 HB3 0.14 -0.02 0.02 -0.04 2.70 2.80 1h45A1 LEU 218 H -0.00 0.43 -0.27 -0.55 8.37 7.98 1h45A1 LEU 218 HA 0.05 0.08 0.91 -0.75 4.35 4.63 1h45A1 LEU 218 HB2 0.01 0.18 0.14 -0.04 1.64 1.93 1h45A1 LEU 218 HB3 0.07 -0.11 -0.03 -0.04 1.64 1.54 1h45A1 LEU 218 HG 0.22 -0.06 -0.30 -0.04 1.64 1.47 1h45A1 LEU 218 HD13 0.19 -0.02 -0.17 -0.04 0.93 0.89 1h45A1 LEU 218 HD23 0.07 0.05 -0.01 -0.04 0.89 0.97 1h45A1 SER 219 H 0.03 0.15 0.01 -0.55 8.46 8.11 1h45A1 SER 219 HA 0.05 0.20 0.43 -0.75 4.49 4.41 1h45A1 SER 219 HB2 0.02 -0.00 0.05 -0.04 3.95 3.97 1h45A1 SER 219 HB3 0.02 0.07 0.06 -0.04 3.93 4.05 1h45A1 ASP 220 H 0.04 0.07 -0.09 -0.55 8.40 7.87 1h45A1 ASP 220 HA 0.03 0.10 0.58 -0.75 4.63 4.59 1h45A1 ASP 220 HB2 0.03 0.08 0.11 -0.04 2.71 2.89 1h45A1 ASP 220 HB3 0.04 -0.05 0.14 -0.04 2.70 2.79 1h45A1 GLU 221 H 0.04 0.23 0.25 -0.55 8.60 8.56 1h45A1 GLU 221 HA 0.06 0.12 0.36 -0.75 4.29 4.08 1h45A1 GLU 221 HB2 0.04 0.09 0.17 -0.04 2.09 2.35 1h45A1 GLU 221 HB3 0.03 -0.05 0.12 -0.04 1.99 2.05 1h45A1 GLU 221 HG2 0.04 0.00 -0.12 -0.04 2.34 2.22 1h45A1 GLU 221 HG3 0.06 0.02 0.05 -0.04 2.34 2.42 1h45A1 ALA 222 H 0.03 0.05 -0.23 -0.55 8.40 7.69 1h45A1 ALA 222 HA 0.02 0.12 0.41 -0.75 4.34 4.13 1h45A1 ALA 222 HB3 0.01 0.01 0.02 -0.04 1.41 1.42 1h45A1 GLU 223 H 0.04 0.13 -0.28 -0.55 8.60 7.94 1h45A1 GLU 223 HA 0.03 0.11 0.46 -0.75 4.29 4.14 1h45A1 GLU 223 HB2 0.07 0.11 0.09 -0.04 2.09 2.32 1h45A1 GLU 223 HB3 0.10 0.04 0.02 -0.04 1.99 2.11 1h45A1 GLU 223 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 1h45A1 GLU 223 HG3 0.03 -0.14 0.04 -0.04 2.34 2.24 1h45A1 ARG 224 H 0.07 0.46 -0.11 -0.55 8.46 8.33 1h45A1 ARG 224 HA 0.18 0.03 0.35 -0.75 4.34 4.15 1h45A1 ARG 224 HB2 0.04 0.09 0.04 -0.04 1.90 2.03 1h45A1 ARG 224 HB3 -0.06 -0.10 0.00 -0.04 1.80 1.60 1h45A1 ARG 224 HG2 -0.04 -0.03 -0.02 -0.04 1.67 1.53 1h45A1 ARG 224 HG3 0.04 0.12 -0.13 -0.04 1.67 1.65 1h45A1 ARG 224 HD2 -0.38 -0.17 -0.17 -0.04 3.22 2.45 1h45A1 ARG 224 HD3 0.01 0.25 -0.03 -0.04 3.22 3.41 1h45A1 ASP 225 H 0.04 0.23 -0.68 -0.55 8.40 7.43 1h45A1 ASP 225 HA 0.02 0.02 0.51 -0.75 4.63 4.43 1h45A1 ASP 225 HB2 0.02 0.04 0.13 -0.04 2.71 2.86 1h45A1 ASP 225 HB3 -0.00 0.17 0.08 -0.04 2.70 2.91 1h45A1 GLU 226 H -0.02 0.55 -0.50 -0.55 8.60 8.10 1h45A1 GLU 226 HA -0.15 0.10 0.74 -0.75 4.29 4.22 1h45A1 GLU 226 HB2 -0.38 0.10 0.12 -0.04 2.09 1.89 1h45A1 GLU 226 HB3 -0.32 -0.05 0.21 -0.04 1.99 1.79 1h45A1 GLU 226 HG2 -0.09 -0.04 -0.01 -0.04 2.34 2.16 1h45A1 GLU 226 HG3 -0.06 0.15 0.13 -0.04 2.34 2.52 1h45A1 TYR 227 H 0.03 0.38 -0.29 -0.55 8.29 7.86 1h45A1 TYR 227 HA -0.01 0.19 1.05 -0.75 4.56 5.03 1h45A1 TYR 227 HB2 -0.01 0.03 0.10 -0.04 3.06 3.14 1h45A1 TYR 227 HB3 0.02 -0.02 0.11 -0.04 2.98 3.05 1h45A1 TYR 227 HD2 0.07 0.07 -0.16 -0.04 7.15 7.09 1h45A1 TYR 227 HE2 -0.02 -0.00 -0.16 -0.04 6.85 6.63 1h45A1 GLU 228 H 0.10 0.63 0.32 -0.55 8.60 9.11 1h45A1 GLU 228 HA 0.03 -0.02 0.63 -0.75 4.29 4.18 1h45A1 GLU 228 HB2 -0.02 0.01 0.02 -0.04 2.09 2.06 1h45A1 GLU 228 HB3 -0.01 0.02 -0.11 -0.04 1.99 1.85 1h45A1 GLU 228 HG2 -0.04 -0.07 -0.47 -0.04 2.34 1.72 1h45A1 GLU 228 HG3 -0.06 0.03 -0.33 -0.04 2.34 1.95 1h45A1 LEU 229 H 0.01 0.73 0.31 -0.55 8.37 8.87 1h45A1 LEU 229 HA 0.01 0.32 1.12 -0.75 4.35 5.05 1h45A1 LEU 229 HB2 0.04 -0.02 -0.06 -0.04 1.64 1.56 1h45A1 LEU 229 HB3 0.06 0.03 -0.00 -0.04 1.64 1.68 1h45A1 LEU 229 HG 0.04 -0.06 -0.32 -0.04 1.64 1.26 1h45A1 LEU 229 HD13 0.14 0.04 -0.11 -0.04 0.93 0.95 1h45A1 LEU 229 HD23 0.00 -0.00 -0.21 -0.04 0.89 0.64 1h45A1 LEU 230 H 0.03 0.58 0.31 -0.55 8.37 8.75 1h45A1 LEU 230 HA -0.00 0.14 0.75 -0.75 4.35 4.48 1h45A1 LEU 230 HB2 0.08 -0.05 0.15 -0.04 1.64 1.78 1h45A1 LEU 230 HB3 0.07 -0.08 -0.04 -0.04 1.64 1.54 1h45A1 LEU 230 HG 0.00 0.05 -0.15 -0.04 1.64 1.50 1h45A1 LEU 230 HD13 0.19 -0.02 -0.26 -0.04 0.93 0.79 1h45A1 LEU 230 HD23 -0.12 -0.02 -0.18 -0.04 0.89 0.53 1h45A1 CYS 231 H 0.01 0.80 0.36 -0.55 8.50 9.13 1h45A1 CYS 231 HA 0.03 0.18 0.61 -0.75 4.58 4.64 1h45A1 CYS 231 HB2 0.00 -0.19 0.02 -0.04 2.97 2.76 1h45A1 CYS 231 HB3 -0.01 0.07 0.10 -0.04 2.97 3.09 1h45A1 PRO 232 HA 0.05 0.08 0.38 -0.51 4.44 4.44 1h45A1 PRO 232 HB2 -0.01 0.02 0.01 -0.04 2.28 2.25 1h45A1 PRO 232 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 1h45A1 PRO 232 HG2 -0.06 0.25 0.15 -0.04 2.03 2.32 1h45A1 PRO 232 HG3 0.02 -0.02 -0.03 -0.04 2.03 1.96 1h45A1 PRO 232 HD2 -0.04 0.10 0.15 -0.04 3.68 3.85 1h45A1 PRO 232 HD3 0.00 0.10 0.08 -0.04 3.65 3.79 1h45A1 ASP 233 H 0.01 0.07 -0.48 -0.55 8.40 7.45 1h45A1 ASP 233 HA 0.02 0.21 0.71 -0.75 4.63 4.81 1h45A1 ASP 233 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 1h45A1 ASP 233 HB3 -0.00 0.01 0.00 -0.04 2.70 2.67 1h45A1 ASN 234 H 0.04 0.31 -0.45 -0.55 8.53 7.88 1h45A1 ASN 234 HA 0.04 -0.10 0.34 -0.75 4.76 4.28 1h45A1 ASN 234 HB2 0.04 0.23 -0.00 -0.04 2.88 3.10 1h45A1 ASN 234 HB3 0.04 -0.06 0.18 -0.04 2.79 2.91 1h45A1 ASN 234 HD21 0.11 0.04 -0.07 -0.04 7.03 7.07 1h45A1 ASN 234 HD22 0.06 0.05 -0.15 -0.04 7.74 7.66 1h45A1 THR 235 H 0.01 0.17 0.05 -0.55 8.28 7.96 1h45A1 THR 235 HA -0.01 0.20 0.75 -0.75 4.39 4.58 1h45A1 THR 235 HB -0.01 0.04 0.08 -0.04 4.32 4.39 1h45A1 THR 235 HG23 0.00 0.05 -0.23 -0.04 1.22 0.99 1h45A1 ARG 236 H -0.03 0.19 0.17 -0.55 8.46 8.25 1h45A1 ARG 236 HA -0.02 0.39 1.09 -0.75 4.34 5.04 1h45A1 ARG 236 HB2 -0.05 -0.03 0.06 -0.04 1.90 1.83 1h45A1 ARG 236 HB3 -0.06 -0.01 -0.03 -0.04 1.80 1.65 1h45A1 ARG 236 HG2 -0.10 0.03 -0.17 -0.04 1.67 1.38 1h45A1 ARG 236 HG3 -0.08 -0.10 -0.26 -0.04 1.67 1.19 1h45A1 ARG 236 HD2 -0.13 0.00 -0.11 -0.04 3.22 2.94 1h45A1 ARG 236 HD3 -0.14 -0.07 -0.14 -0.04 3.22 2.83 1h45A1 LYS 237 H -0.01 0.45 0.32 -0.55 8.42 8.63 1h45A1 LYS 237 HA -0.01 0.17 0.70 -0.75 4.32 4.42 1h45A1 LYS 237 HB2 0.00 -0.01 -0.11 -0.04 1.87 1.71 1h45A1 LYS 237 HB3 -0.01 -0.00 0.05 -0.04 1.79 1.79 1h45A1 LYS 237 HG2 -0.01 0.05 0.02 -0.04 1.46 1.47 1h45A1 LYS 237 HG3 -0.01 -0.07 -0.65 -0.04 1.46 0.69 1h45A1 LYS 237 HD2 -0.01 0.06 -0.17 -0.04 1.69 1.52 1h45A1 LYS 237 HD3 -0.02 -0.04 -0.07 -0.04 1.68 1.51 1h45A1 LYS 237 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.92 1h45A1 LYS 237 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1h45A1 PRO 238 HA 0.02 0.19 0.56 -0.51 4.44 4.70 1h45A1 PRO 238 HB2 0.02 -0.09 0.06 -0.04 2.28 2.23 1h45A1 PRO 238 HB3 0.03 0.08 0.13 -0.04 2.02 2.21 1h45A1 PRO 238 HG2 -0.00 0.06 0.09 -0.04 2.03 2.13 1h45A1 PRO 238 HG3 0.00 0.12 0.10 -0.04 2.03 2.21 1h45A1 PRO 238 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 1h45A1 PRO 238 HD3 -0.01 0.20 0.22 -0.04 3.65 4.02 1h45A1 VAL 239 H 0.03 0.36 0.18 -0.55 8.24 8.26 1h45A1 VAL 239 HA 0.06 0.09 0.28 -0.75 4.13 3.80 1h45A1 VAL 239 HB -0.23 -0.04 0.06 -0.04 2.12 1.86 1h45A1 VAL 239 HG13 -0.04 0.07 -0.14 -0.04 0.97 0.82 1h45A1 VAL 239 HG23 -0.14 0.02 -0.08 -0.04 0.95 0.70 1h45A1 ASP 240 H 0.14 0.06 -0.52 -0.55 8.40 7.53 1h45A1 ASP 240 HA 0.54 0.15 0.63 -0.75 4.63 5.19 1h45A1 ASP 240 HB2 0.07 0.02 0.09 -0.04 2.71 2.85 1h45A1 ASP 240 HB3 0.30 0.02 0.02 -0.04 2.70 3.00 1h45A1 LYS 241 H 0.05 0.71 -0.34 -0.55 8.42 8.28 1h45A1 LYS 241 HA -0.23 0.16 0.76 -0.75 4.32 4.26 1h45A1 LYS 241 HB2 -0.02 0.16 -0.01 -0.04 1.87 1.96 1h45A1 LYS 241 HB3 -0.07 -0.04 0.10 -0.04 1.79 1.74 1h45A1 LYS 241 HG2 -0.02 -0.11 -0.11 -0.04 1.46 1.18 1h45A1 LYS 241 HG3 -0.03 0.03 0.01 -0.04 1.46 1.43 1h45A1 LYS 241 HD2 -0.07 0.00 -0.02 -0.04 1.69 1.56 1h45A1 LYS 241 HD3 -0.11 0.07 -0.16 -0.04 1.68 1.44 1h45A1 LYS 241 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.81 1h45A1 LYS 241 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.91 1h45A1 PHE 242 H -0.05 0.24 -0.52 -0.55 8.34 7.45 1h45A1 PHE 242 HA 0.02 0.23 0.20 -0.75 4.62 4.32 1h45A1 PHE 242 HB2 -0.09 -0.06 -0.05 -0.04 3.15 2.91 1h45A1 PHE 242 HB3 0.00 0.11 0.06 -0.04 3.06 3.19 1h45A1 PHE 242 HD2 -0.42 0.18 -0.12 -0.04 7.28 6.88 1h45A1 PHE 242 HE2 -0.20 0.02 -0.03 -0.04 7.38 7.14 1h45A1 PHE 242 HZ -0.13 0.01 -0.02 -0.04 7.32 7.15 1h45A1 LYS 243 H -0.86 0.12 -0.48 -0.55 8.42 6.65 1h45A1 LYS 243 HA -0.36 0.06 0.31 -0.75 4.32 3.58 1h45A1 LYS 243 HB2 -0.32 0.01 -0.03 -0.04 1.87 1.49 1h45A1 LYS 243 HB3 -0.13 0.04 -0.02 -0.04 1.79 1.65 1h45A1 LYS 243 HG2 -0.35 0.00 -0.05 -0.04 1.46 1.02 1h45A1 LYS 243 HG3 -1.05 -0.06 -0.04 -0.04 1.46 0.27 1h45A1 LYS 243 HD2 -0.26 0.02 -0.02 -0.04 1.69 1.39 1h45A1 LYS 243 HD3 -0.08 0.03 -0.03 -0.04 1.68 1.55 1h45A1 LYS 243 HE2 0.10 -0.00 -0.04 -0.04 2.99 3.00 1h45A1 LYS 243 HE3 -0.12 -0.02 -0.02 -0.04 2.99 2.79 1h45A1 ASP 244 H -0.10 0.44 -0.32 -0.55 8.40 7.88 1h45A1 ASP 244 HA 0.00 0.18 0.77 -0.75 4.63 4.83 1h45A1 ASP 244 HB2 -0.05 0.05 0.03 -0.04 2.71 2.70 1h45A1 ASP 244 HB3 -0.03 -0.02 0.14 -0.04 2.70 2.75 1h45A1 CYS 245 H 0.13 0.35 -0.60 -0.55 8.50 7.83 1h45A1 CYS 245 HA -0.03 0.05 0.57 -0.75 4.58 4.43 1h45A1 CYS 245 HB2 0.00 0.10 -0.40 -0.04 2.97 2.63 1h45A1 CYS 245 HB3 0.05 -0.01 -0.21 -0.04 2.97 2.75 1h45A1 HIS 246 H -0.30 0.26 0.07 -0.55 8.41 7.90 1h45A1 HIS 246 HA 0.12 0.11 0.84 -0.75 4.63 4.94 1h45A1 HIS 246 HB2 0.22 -0.01 0.10 -0.04 3.26 3.53 1h45A1 HIS 246 HB3 0.20 0.06 -0.12 -0.04 3.20 3.29 1h45A1 HIS 246 HD2 0.17 -0.18 -0.46 -0.04 6.97 6.45 1h45A1 HIS 246 HE1 0.15 0.25 0.02 -0.04 7.75 8.13 1h45A1 LEU 247 H 0.22 0.60 0.38 -0.55 8.37 9.02 1h45A1 LEU 247 HA 0.07 0.13 0.65 -0.75 4.35 4.45 1h45A1 LEU 247 HB2 0.11 -0.04 -0.03 -0.04 1.64 1.64 1h45A1 LEU 247 HB3 0.07 0.02 0.00 -0.04 1.64 1.69 1h45A1 LEU 247 HG 0.18 -0.04 -0.07 -0.04 1.64 1.66 1h45A1 LEU 247 HD13 0.18 -0.00 -0.15 -0.04 0.93 0.91 1h45A1 LEU 247 HD23 0.12 0.01 -0.15 -0.04 0.89 0.83 1h45A1 ALA 248 H 0.30 0.21 0.13 -0.55 8.40 8.50 1h45A1 ALA 248 HA 0.20 0.14 0.36 -0.75 4.34 4.28 1h45A1 ALA 248 HB3 0.03 0.06 -0.06 -0.04 1.41 1.40 1h45A1 ARG 249 H 0.03 0.31 0.16 -0.55 8.46 8.40 1h45A1 ARG 249 HA -0.43 0.12 0.86 -0.75 4.34 4.14 1h45A1 ARG 249 HB2 -0.11 -0.02 0.03 -0.04 1.90 1.76 1h45A1 ARG 249 HB3 -0.17 0.06 0.13 -0.04 1.80 1.77 1h45A1 ARG 249 HG2 -0.59 0.04 -0.15 -0.04 1.67 0.93 1h45A1 ARG 249 HG3 -0.95 -0.04 -0.07 -0.04 1.67 0.58 1h45A1 ARG 249 HD2 -0.80 -0.02 -0.09 -0.04 3.22 2.27 1h45A1 ARG 249 HD3 -0.12 -0.01 -0.05 -0.04 3.22 3.00 1h45A1 VAL 250 H -0.37 0.59 0.30 -0.55 8.24 8.21 1h45A1 VAL 250 HA -0.14 0.40 1.09 -0.75 4.13 4.73 1h45A1 VAL 250 HB -0.13 0.07 0.02 -0.04 2.12 2.04 1h45A1 VAL 250 HG13 -0.10 -0.02 -0.35 -0.04 0.97 0.46 1h45A1 VAL 250 HG23 -0.79 -0.05 -0.16 -0.04 0.95 -0.10 1h45A1 PRO 251 HA 0.04 0.19 0.64 -0.51 4.44 4.81 1h45A1 PRO 251 HB2 -0.32 0.04 0.04 -0.04 2.28 2.00 1h45A1 PRO 251 HB3 -0.28 0.26 0.19 -0.04 2.02 2.15 1h45A1 PRO 251 HG2 0.10 -0.20 0.12 -0.04 2.03 2.00 1h45A1 PRO 251 HG3 -0.08 0.12 0.17 -0.04 2.03 2.21 1h45A1 PRO 251 HD2 -0.04 -0.09 0.27 -0.04 3.68 3.77 1h45A1 PRO 251 HD3 -0.09 0.39 0.27 -0.04 3.65 4.18 1h45A1 SER 252 H 0.26 0.53 0.13 -0.55 8.46 8.82 1h45A1 SER 252 HA 0.84 -0.13 0.35 -0.75 4.49 4.79 1h45A1 SER 252 HB2 0.01 -0.13 0.08 -0.04 3.95 3.87 1h45A1 SER 252 HB3 0.18 -0.09 -0.16 -0.04 3.93 3.82 1h45A1 HIS 253 H 0.54 -0.04 0.16 -0.55 8.41 8.52 1h45A1 HIS 253 HA 0.34 0.09 0.55 -0.75 4.63 4.84 1h45A1 HIS 253 HB2 0.31 -0.07 0.03 -0.04 3.26 3.49 1h45A1 HIS 253 HB3 0.28 0.08 -0.14 -0.04 3.20 3.37 1h45A1 HIS 253 HD2 0.42 0.08 0.07 -0.04 6.97 7.50 1h45A1 HIS 253 HE1 0.24 -0.01 -0.00 -0.04 7.75 7.93 1h45A1 ALA 254 H 0.26 0.44 0.35 -0.55 8.40 8.90 1h45A1 ALA 254 HA 0.28 0.13 0.96 -0.75 4.34 4.95 1h45A1 ALA 254 HB3 -0.06 0.04 -0.10 -0.04 1.41 1.24 1h45A1 VAL 255 H 0.25 0.69 0.37 -0.55 8.24 9.00 1h45A1 VAL 255 HA 0.18 0.17 0.67 -0.75 4.13 4.40 1h45A1 VAL 255 HB 0.21 -0.09 0.14 -0.04 2.12 2.35 1h45A1 VAL 255 HG13 -0.00 0.02 -0.12 -0.04 0.97 0.82 1h45A1 VAL 255 HG23 0.61 0.01 -0.06 -0.04 0.95 1.47 1h45A1 VAL 256 H -0.05 0.55 0.42 -0.55 8.24 8.62 1h45A1 VAL 256 HA -0.03 0.24 0.99 -0.75 4.13 4.57 1h45A1 VAL 256 HB -0.04 0.02 -0.14 -0.04 2.12 1.92 1h45A1 VAL 256 HG13 -0.01 -0.00 -0.27 -0.04 0.97 0.65 1h45A1 VAL 256 HG23 -0.06 0.03 -0.07 -0.04 0.95 0.81 1h45A1 ALA 257 H -0.04 0.53 0.31 -0.55 8.40 8.66 1h45A1 ALA 257 HA -0.09 0.22 0.72 -0.75 4.34 4.44 1h45A1 ALA 257 HB3 -0.04 0.02 -0.00 -0.04 1.41 1.34 1h45A1 ARG 258 H -0.04 0.25 0.20 -0.55 8.46 8.31 1h45A1 ARG 258 HA -0.01 0.13 0.46 -0.75 4.34 4.17 1h45A1 ARG 258 HB2 -0.02 -0.08 0.00 -0.04 1.90 1.77 1h45A1 ARG 258 HB3 -0.01 0.01 0.05 -0.04 1.80 1.82 1h45A1 ARG 258 HG2 -0.01 0.01 0.01 -0.04 1.67 1.64 1h45A1 ARG 258 HG3 -0.03 -0.04 0.08 -0.04 1.67 1.64 1h45A1 ARG 258 HD2 -0.01 -0.01 0.11 -0.04 3.22 3.27 1h45A1 ARG 258 HD3 -0.01 0.18 0.19 -0.04 3.22 3.53 1h45A1 SER 259 H 0.00 0.45 0.36 -0.55 8.46 8.73 1h45A1 SER 259 HA -0.00 0.04 0.50 -0.75 4.49 4.28 1h45A1 SER 259 HB2 0.00 0.03 0.16 -0.04 3.95 4.10 1h45A1 SER 259 HB3 0.00 -0.10 0.10 -0.04 3.93 3.89 1h45A1 VAL 260 H -0.00 0.21 -0.21 -0.55 8.24 7.68 1h45A1 VAL 260 HA 0.00 0.11 0.92 -0.75 4.13 4.41 1h45A1 VAL 260 HB -0.00 0.06 0.07 -0.04 2.12 2.21 1h45A1 VAL 260 HG13 -0.00 -0.00 -0.06 -0.04 0.97 0.87 1h45A1 VAL 260 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 1h45A1 ASN 261 H 0.00 0.12 0.11 -0.55 8.53 8.22 1h45A1 ASN 261 HA 0.00 -0.06 0.37 -0.75 4.76 4.31 1h45A1 ASN 261 HB2 -0.00 0.27 0.10 -0.04 2.88 3.21 1h45A1 ASN 261 HB3 -0.00 0.01 0.23 -0.04 2.79 2.99 1h45A1 ASN 261 HD21 0.00 0.01 0.02 -0.04 7.03 7.03 1h45A1 ASN 261 HD22 0.00 -0.04 0.09 -0.04 7.74 7.75 1h45A1 GLY 262 H 0.00 0.04 -0.19 -0.55 8.43 7.74 1h45A1 GLY 262 HA2 -0.02 0.27 0.70 -0.51 4.01 4.46 1h45A1 GLY 262 HA3 -0.01 0.23 0.26 -0.51 4.01 3.99 1h45A1 LYS 263 H 0.01 0.04 -0.23 -0.55 8.42 7.68 1h45A1 LYS 263 HA 0.02 -0.02 0.28 -0.75 4.32 3.84 1h45A1 LYS 263 HB2 -0.00 0.29 0.05 -0.04 1.87 2.17 1h45A1 LYS 263 HB3 0.02 -0.10 0.16 -0.04 1.79 1.82 1h45A1 LYS 263 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.34 1h45A1 LYS 263 HG3 -0.01 0.07 -0.29 -0.04 1.46 1.19 1h45A1 LYS 263 HD2 -0.01 -0.06 -0.06 -0.04 1.69 1.52 1h45A1 LYS 263 HD3 -0.00 -0.01 -0.12 -0.04 1.68 1.51 1h45A1 LYS 263 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1h45A1 LYS 263 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1h45A1 GLU 264 H 0.02 0.05 -0.22 -0.55 8.60 7.91 1h45A1 GLU 264 HA 0.06 0.16 0.26 -0.75 4.29 4.02 1h45A1 GLU 264 HB2 0.03 -0.07 0.05 -0.04 2.09 2.06 1h45A1 GLU 264 HB3 0.04 0.08 -0.02 -0.04 1.99 2.05 1h45A1 GLU 264 HG2 0.02 0.09 -0.07 -0.04 2.34 2.34 1h45A1 GLU 264 HG3 0.01 -0.13 -0.06 -0.04 2.34 2.12 1h45A1 ASP 265 H 0.06 0.06 -0.19 -0.55 8.40 7.79 1h45A1 ASP 265 HA 0.16 0.13 0.49 -0.75 4.63 4.66 1h45A1 ASP 265 HB2 0.06 -0.04 0.06 -0.04 2.71 2.75 1h45A1 ASP 265 HB3 0.09 0.07 -0.03 -0.04 2.70 2.78 1h45A1 ALA 266 H 0.07 0.12 -0.22 -0.55 8.40 7.81 1h45A1 ALA 266 HA 0.06 0.08 0.46 -0.75 4.34 4.18 1h45A1 ALA 266 HB3 0.03 0.06 0.05 -0.04 1.41 1.51 1h45A1 ILE 267 H 0.10 0.48 -0.20 -0.55 8.25 8.08 1h45A1 ILE 267 HA 0.14 0.05 0.38 -0.75 4.18 4.00 1h45A1 ILE 267 HB 0.13 0.10 0.08 -0.04 1.89 2.16 1h45A1 ILE 267 HG12 0.06 -0.10 -0.08 -0.04 1.49 1.33 1h45A1 ILE 267 HG13 0.05 0.14 0.01 -0.04 1.21 1.36 1h45A1 ILE 267 HG23 0.21 -0.02 -0.20 -0.04 0.93 0.88 1h45A1 ILE 267 HD13 -0.03 -0.00 -0.15 -0.04 0.88 0.66 1h45A1 TRP 268 H 0.29 0.50 -0.16 -0.55 7.97 8.05 1h45A1 TRP 268 HA 0.03 0.00 0.39 -0.75 4.62 4.29 1h45A1 TRP 268 HB2 0.03 0.06 0.08 -0.04 3.23 3.37 1h45A1 TRP 268 HB3 0.03 0.07 0.13 -0.04 3.23 3.42 1h45A1 TRP 268 HD1 0.04 0.03 -0.12 -0.04 7.22 7.12 1h45A1 TRP 268 HE1 0.04 0.02 -0.04 -0.04 10.20 10.18 1h45A1 TRP 268 HE3 0.03 0.03 -0.06 -0.04 7.59 7.55 1h45A1 TRP 268 HZ2 0.07 0.06 -0.01 -0.04 7.44 7.52 1h45A1 TRP 268 HZ3 0.14 -0.05 -0.30 -0.04 7.13 6.87 1h45A1 TRP 268 HH2 0.13 0.13 -0.26 -0.04 7.19 7.15 1h45A1 ASN 269 H 0.11 0.49 -0.21 -0.55 8.53 8.37 1h45A1 ASN 269 HA -0.14 0.00 0.42 -0.75 4.76 4.28 1h45A1 ASN 269 HB2 0.03 0.10 0.18 -0.04 2.88 3.15 1h45A1 ASN 269 HB3 -0.01 -0.01 -0.02 -0.04 2.79 2.72 1h45A1 ASN 269 HD21 0.07 -0.06 -0.03 -0.04 7.03 6.98 1h45A1 ASN 269 HD22 0.04 -0.00 -0.02 -0.04 7.74 7.72 1h45A1 LEU 270 H -0.01 0.48 -0.30 -0.55 8.37 7.99 1h45A1 LEU 270 HA -0.02 0.06 0.43 -0.75 4.35 4.06 1h45A1 LEU 270 HB2 -0.02 0.07 0.04 -0.04 1.64 1.70 1h45A1 LEU 270 HB3 0.07 0.12 0.16 -0.04 1.64 1.95 1h45A1 LEU 270 HG 0.18 -0.06 -0.35 -0.04 1.64 1.36 1h45A1 LEU 270 HD13 -0.25 -0.00 -0.17 -0.04 0.93 0.47 1h45A1 LEU 270 HD23 -0.14 -0.01 -0.08 -0.04 0.89 0.63 1h45A1 LEU 271 H -0.13 0.58 -0.10 -0.55 8.37 8.17 1h45A1 LEU 271 HA -0.12 0.01 0.33 -0.75 4.35 3.82 1h45A1 LEU 271 HB2 -0.58 0.07 0.08 -0.04 1.64 1.17 1h45A1 LEU 271 HB3 -1.03 -0.08 -0.07 -0.04 1.64 0.42 1h45A1 LEU 271 HG 0.04 0.33 0.04 -0.04 1.64 2.01 1h45A1 LEU 271 HD13 -0.11 -0.03 -0.15 -0.04 0.93 0.60 1h45A1 LEU 271 HD23 -0.27 -0.02 -0.12 -0.04 0.89 0.44 1h45A1 ARG 272 H -0.71 0.68 -0.14 -0.55 8.46 7.74 1h45A1 ARG 272 HA -0.36 -0.01 0.40 -0.75 4.34 3.61 1h45A1 ARG 272 HB2 -1.20 0.01 0.10 -0.04 1.90 0.76 1h45A1 ARG 272 HB3 -0.45 0.09 0.14 -0.04 1.80 1.54 1h45A1 ARG 272 HG2 -0.10 0.01 -0.18 -0.04 1.67 1.36 1h45A1 ARG 272 HG3 -0.10 -0.04 0.03 -0.04 1.67 1.53 1h45A1 ARG 272 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.23 1h45A1 ARG 272 HD3 0.24 -0.03 -0.01 -0.04 3.22 3.38 1h45A1 GLN 273 H -0.15 0.55 -0.15 -0.55 8.47 8.17 1h45A1 GLN 273 HA -0.05 0.04 0.53 -0.75 4.36 4.12 1h45A1 GLN 273 HB2 -0.02 0.14 0.20 -0.04 2.15 2.42 1h45A1 GLN 273 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.00 1h45A1 GLN 273 HG2 -0.06 0.01 0.10 -0.04 2.40 2.40 1h45A1 GLN 273 HG3 -0.03 -0.01 0.07 -0.04 2.39 2.39 1h45A1 GLN 273 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 1h45A1 GLN 273 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 1h45A1 ALA 274 H 0.05 0.69 -0.11 -0.55 8.40 8.48 1h45A1 ALA 274 HA 0.29 0.03 0.37 -0.75 4.34 4.28 1h45A1 ALA 274 HB3 0.35 0.00 0.01 -0.04 1.41 1.73 1h45A1 GLN 275 H 0.02 0.62 -0.27 -0.55 8.47 8.29 1h45A1 GLN 275 HA -0.05 -0.05 0.35 -0.75 4.36 3.85 1h45A1 GLN 275 HB2 0.20 -0.01 0.08 -0.04 2.15 2.38 1h45A1 GLN 275 HB3 0.03 0.16 0.16 -0.04 2.02 2.32 1h45A1 GLN 275 HG2 0.04 0.06 -0.16 -0.04 2.40 2.29 1h45A1 GLN 275 HG3 0.12 -0.06 0.02 -0.04 2.39 2.44 1h45A1 GLN 275 HE21 0.04 0.01 0.08 -0.04 6.97 7.06 1h45A1 GLN 275 HE22 0.02 0.07 0.04 -0.04 7.69 7.77 1h45A1 GLU 276 H -0.03 0.42 -0.20 -0.55 8.60 8.25 1h45A1 GLU 276 HA -0.04 0.01 0.41 -0.75 4.29 3.92 1h45A1 GLU 276 HB2 -0.03 -0.01 0.15 -0.04 2.09 2.15 1h45A1 GLU 276 HB3 -0.06 0.09 0.21 -0.04 1.99 2.20 1h45A1 GLU 276 HG2 -0.07 0.05 -0.24 -0.04 2.34 2.03 1h45A1 GLU 276 HG3 -0.04 -0.05 0.05 -0.04 2.34 2.26 1h45A1 LYS 277 H -0.12 0.52 -0.14 -0.55 8.42 8.12 1h45A1 LYS 277 HA -0.29 0.14 0.68 -0.75 4.32 4.10 1h45A1 LYS 277 HB2 -0.51 -0.01 0.07 -0.04 1.87 1.38 1h45A1 LYS 277 HB3 -1.01 -0.05 -0.01 -0.04 1.79 0.68 1h45A1 LYS 277 HG2 -0.14 0.05 0.03 -0.04 1.46 1.35 1h45A1 LYS 277 HG3 -0.16 -0.03 -0.03 -0.04 1.46 1.20 1h45A1 LYS 277 HD2 -0.23 -0.02 0.01 -0.04 1.69 1.42 1h45A1 LYS 277 HD3 -0.18 0.02 -0.05 -0.04 1.68 1.43 1h45A1 LYS 277 HE2 -0.07 -0.03 -0.00 -0.04 2.99 2.84 1h45A1 LYS 277 HE3 -0.07 -0.05 -0.02 -0.04 2.99 2.80 1h45A1 PHE 278 H -0.06 0.62 -0.04 -0.55 8.34 8.31 1h45A1 PHE 278 HA -0.02 0.20 0.90 -0.75 4.62 4.95 1h45A1 PHE 278 HB2 -0.00 0.04 0.03 -0.04 3.15 3.17 1h45A1 PHE 278 HB3 -0.01 -0.10 0.02 -0.04 3.06 2.93 1h45A1 PHE 278 HD2 0.17 0.05 -0.03 -0.04 7.28 7.42 1h45A1 PHE 278 HE2 0.11 -0.04 -0.17 -0.04 7.38 7.24 1h45A1 PHE 278 HZ 0.06 0.11 -0.16 -0.04 7.32 7.29 1h45A1 GLY 279 H -0.03 0.38 -0.18 -0.55 8.43 8.06 1h45A1 GLY 279 HA2 -0.09 -0.09 0.43 -0.51 4.01 3.76 1h45A1 GLY 279 HA3 0.04 0.22 0.41 -0.51 4.01 4.17 1h45A1 LYS 280 H 0.14 0.17 0.13 -0.55 8.42 8.30 1h45A1 LYS 280 HA 0.03 -0.03 0.42 -0.75 4.32 3.98 1h45A1 LYS 280 HB2 -0.01 0.03 0.19 -0.04 1.87 2.04 1h45A1 LYS 280 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 1h45A1 LYS 280 HG2 0.08 -0.02 0.13 -0.04 1.46 1.61 1h45A1 LYS 280 HG3 -0.11 0.02 0.10 -0.04 1.46 1.42 1h45A1 LYS 280 HD2 -0.04 -0.05 0.03 -0.04 1.69 1.59 1h45A1 LYS 280 HD3 0.00 -0.08 0.05 -0.04 1.68 1.61 1h45A1 LYS 280 HE2 -0.02 -0.06 0.06 -0.04 2.99 2.93 1h45A1 LYS 280 HE3 0.06 -0.03 0.05 -0.04 2.99 3.03 1h45A1 ASP 281 H -0.01 0.10 0.20 -0.55 8.40 8.14 1h45A1 ASP 281 HA -0.01 -0.02 0.29 -0.75 4.63 4.13 1h45A1 ASP 281 HB2 -0.01 0.20 -0.01 -0.04 2.71 2.85 1h45A1 ASP 281 HB3 -0.01 -0.02 0.17 -0.04 2.70 2.80 1h45A1 LYS 282 H -0.00 0.43 -0.31 -0.55 8.42 7.98 1h45A1 LYS 282 HA -0.02 0.14 0.74 -0.75 4.32 4.43 1h45A1 LYS 282 HB2 -0.02 -0.04 -0.32 -0.04 1.87 1.45 1h45A1 LYS 282 HB3 -0.08 0.16 -0.19 -0.04 1.79 1.64 1h45A1 LYS 282 HG2 -0.01 0.06 -0.62 -0.04 1.46 0.85 1h45A1 LYS 282 HG3 -0.03 0.01 -0.18 -0.04 1.46 1.22 1h45A1 LYS 282 HD2 -0.04 0.11 0.03 -0.04 1.69 1.75 1h45A1 LYS 282 HD3 -0.02 -0.01 -0.15 -0.04 1.68 1.45 1h45A1 LYS 282 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.87 1h45A1 LYS 282 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1h45A1 SER 283 H 0.03 0.11 0.01 -0.55 8.46 8.06 1h45A1 SER 283 HA 0.04 0.18 0.76 -0.75 4.49 4.72 1h45A1 SER 283 HB2 0.05 0.33 -0.01 -0.04 3.95 4.28 1h45A1 SER 283 HB3 0.33 0.15 0.16 -0.04 3.93 4.52 1h45A1 PRO 284 HA 0.03 0.10 0.49 -0.51 4.44 4.55 1h45A1 PRO 284 HB2 0.04 0.02 -0.01 -0.04 2.28 2.29 1h45A1 PRO 284 HB3 0.03 0.01 0.07 -0.04 2.02 2.08 1h45A1 PRO 284 HG2 0.03 0.04 0.04 -0.04 2.03 2.09 1h45A1 PRO 284 HG3 0.02 0.05 -0.04 -0.04 2.03 2.02 1h45A1 PRO 284 HD2 0.06 0.09 0.21 -0.04 3.68 4.00 1h45A1 PRO 284 HD3 0.03 0.26 0.13 -0.04 3.65 4.04 1h45A1 LYS 285 H 0.14 0.10 -0.14 -0.55 8.42 7.97 1h45A1 LYS 285 HA 0.08 0.15 0.68 -0.75 4.32 4.48 1h45A1 LYS 285 HB2 0.20 0.04 0.03 -0.04 1.87 2.10 1h45A1 LYS 285 HB3 0.11 0.00 0.02 -0.04 1.79 1.87 1h45A1 LYS 285 HG2 0.07 0.00 -0.07 -0.04 1.46 1.42 1h45A1 LYS 285 HG3 0.09 -0.03 -0.01 -0.04 1.46 1.47 1h45A1 LYS 285 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 1h45A1 LYS 285 HD3 0.10 0.05 -0.01 -0.04 1.68 1.78 1h45A1 LYS 285 HE2 0.07 0.02 -0.02 -0.04 2.99 3.01 1h45A1 LYS 285 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 1h45A1 PHE 286 H 0.23 0.20 -0.19 -0.55 8.34 8.03 1h45A1 PHE 286 HA -0.08 0.09 0.54 -0.75 4.62 4.42 1h45A1 PHE 286 HB2 -0.27 0.08 -0.26 -0.04 3.15 2.66 1h45A1 PHE 286 HB3 -0.69 -0.01 -0.10 -0.04 3.06 2.22 1h45A1 PHE 286 HD2 -0.56 0.02 -0.12 -0.04 7.28 6.57 1h45A1 PHE 286 HE2 -0.42 -0.03 -0.11 -0.04 7.38 6.78 1h45A1 PHE 286 HZ -0.32 -0.01 -0.12 -0.04 7.32 6.83 1h45A1 GLN 287 H -0.87 0.19 0.00 -0.55 8.47 7.25 1h45A1 GLN 287 HA -0.31 0.39 0.98 -0.75 4.36 4.67 1h45A1 GLN 287 HB2 -0.30 -0.04 0.08 -0.04 2.15 1.85 1h45A1 GLN 287 HB3 -0.21 -0.06 -0.07 -0.04 2.02 1.64 1h45A1 GLN 287 HG2 -0.09 -0.05 -0.08 -0.04 2.40 2.15 1h45A1 GLN 287 HG3 -0.09 0.14 -0.10 -0.04 2.39 2.30 1h45A1 GLN 287 HE21 0.00 0.09 -0.48 -0.04 6.97 6.54 1h45A1 GLN 287 HE22 -0.01 0.49 -0.13 -0.04 7.69 8.00 1h45A1 LEU 288 H -0.47 0.75 0.15 -0.55 8.37 8.25 1h45A1 LEU 288 HA -0.76 0.04 0.34 -0.75 4.35 3.22 1h45A1 LEU 288 HB2 -0.45 0.08 -0.09 -0.04 1.64 1.14 1h45A1 LEU 288 HB3 -1.11 -0.01 -0.14 -0.04 1.64 0.34 1h45A1 LEU 288 HG -1.14 -0.04 -0.20 -0.04 1.64 0.21 1h45A1 LEU 288 HD13 -1.30 -0.00 -0.08 -0.04 0.93 -0.49 1h45A1 LEU 288 HD23 -0.60 -0.01 -0.30 -0.04 0.89 -0.07 1h45A1 PHE 289 H -0.35 0.12 -0.29 -0.55 8.34 7.27 1h45A1 PHE 289 HA -0.11 0.20 0.72 -0.75 4.62 4.68 1h45A1 PHE 289 HB2 -0.16 -0.05 0.04 -0.04 3.15 2.93 1h45A1 PHE 289 HB3 -0.13 0.12 0.17 -0.04 3.06 3.18 1h45A1 PHE 289 HD2 -0.17 -0.01 -0.12 -0.04 7.28 6.94 1h45A1 PHE 289 HE2 -0.58 -0.00 -0.24 -0.04 7.38 6.52 1h45A1 PHE 289 HZ -1.20 -0.05 -0.25 -0.04 7.32 5.78 1h45A1 GLY 290 H -0.21 0.51 -0.43 -0.55 8.43 7.75 1h45A1 GLY 290 HA2 -0.04 0.14 0.94 -0.51 4.01 4.54 1h45A1 GLY 290 HA3 -0.10 0.00 0.22 -0.51 4.01 3.63 1h45A1 SER 291 H -0.03 0.24 0.17 -0.55 8.46 8.29 1h45A1 SER 291 HA -0.03 0.21 0.79 -0.75 4.49 4.70 1h45A1 SER 291 HB2 -0.00 0.09 -0.06 -0.04 3.95 3.94 1h45A1 SER 291 HB3 0.01 0.00 -0.25 -0.04 3.93 3.64 1h45A1 PRO 292 HA -0.00 0.09 0.51 -0.51 4.44 4.53 1h45A1 PRO 292 HB2 0.01 0.08 0.04 -0.04 2.28 2.37 1h45A1 PRO 292 HB3 0.01 0.05 0.08 -0.04 2.02 2.13 1h45A1 PRO 292 HG2 0.02 0.00 -0.04 -0.04 2.03 1.97 1h45A1 PRO 292 HG3 0.02 0.04 0.02 -0.04 2.03 2.08 1h45A1 PRO 292 HD2 0.01 0.00 0.15 -0.04 3.68 3.79 1h45A1 PRO 292 HD3 0.00 0.20 0.10 -0.04 3.65 3.90 1h45A1 SER 293 H 0.01 0.10 0.16 -0.55 8.46 8.18 1h45A1 SER 293 HA 0.01 0.04 0.42 -0.75 4.49 4.21 1h45A1 SER 293 HB2 0.01 0.03 0.17 -0.04 3.95 4.11 1h45A1 SER 293 HB3 0.01 -0.00 0.12 -0.04 3.93 4.01 1h45A1 GLY 294 H 0.01 0.14 0.18 -0.55 8.43 8.22 1h45A1 GLY 294 HA2 0.02 -0.01 0.34 -0.51 4.01 3.86 1h45A1 GLY 294 HA3 0.02 0.11 0.55 -0.51 4.01 4.17 1h45A1 GLN 295 H 0.02 0.60 -0.25 -0.55 8.47 8.29 1h45A1 GLN 295 HA 0.03 0.12 0.91 -0.75 4.36 4.67 1h45A1 GLN 295 HB2 0.02 0.20 -0.05 -0.04 2.15 2.27 1h45A1 GLN 295 HB3 0.03 -0.12 -0.07 -0.04 2.02 1.81 1h45A1 GLN 295 HG2 0.02 0.13 -0.32 -0.04 2.40 2.18 1h45A1 GLN 295 HG3 0.03 -0.06 -0.09 -0.04 2.39 2.23 1h45A1 GLN 295 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.86 1h45A1 GLN 295 HE22 0.02 0.06 -0.16 -0.04 7.69 7.57 1h45A1 LYS 296 H 0.04 0.20 0.09 -0.55 8.42 8.20 1h45A1 LYS 296 HA 0.02 0.21 0.88 -0.75 4.32 4.68 1h45A1 LYS 296 HB2 0.03 0.00 -0.01 -0.04 1.87 1.86 1h45A1 LYS 296 HB3 0.03 -0.10 -0.04 -0.04 1.79 1.63 1h45A1 LYS 296 HG2 0.02 0.08 -0.50 -0.04 1.46 1.02 1h45A1 LYS 296 HG3 0.03 -0.05 -0.11 -0.04 1.46 1.28 1h45A1 LYS 296 HD2 -0.01 -0.14 0.02 -0.04 1.69 1.52 1h45A1 LYS 296 HD3 0.00 0.13 0.14 -0.04 1.68 1.91 1h45A1 LYS 296 HE2 0.01 0.05 -0.06 -0.04 2.99 2.95 1h45A1 LYS 296 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.84 1h45A1 ASP 297 H 0.02 0.16 0.09 -0.55 8.40 8.13 1h45A1 ASP 297 HA 0.05 0.20 0.32 -0.75 4.63 4.46 1h45A1 ASP 297 HB2 0.08 0.09 -0.10 -0.04 2.71 2.74 1h45A1 ASP 297 HB3 0.10 0.00 -0.07 -0.04 2.70 2.70 1h45A1 LEU 298 H 0.02 0.10 -0.26 -0.55 8.37 7.69 1h45A1 LEU 298 HA 0.03 -0.02 0.49 -0.75 4.35 4.08 1h45A1 LEU 298 HB2 -0.01 0.17 0.07 -0.04 1.64 1.83 1h45A1 LEU 298 HB3 -0.00 -0.05 -0.05 -0.04 1.64 1.51 1h45A1 LEU 298 HG 0.02 -0.05 -0.22 -0.04 1.64 1.34 1h45A1 LEU 298 HD13 0.02 0.05 -0.12 -0.04 0.93 0.84 1h45A1 LEU 298 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.70 1h45A1 LEU 299 H -0.02 0.05 0.15 -0.55 8.37 8.01 1h45A1 LEU 299 HA -0.13 -0.06 0.40 -0.75 4.35 3.81 1h45A1 LEU 299 HB2 -0.42 0.39 0.25 -0.04 1.64 1.82 1h45A1 LEU 299 HB3 -1.04 -0.02 -0.00 -0.04 1.64 0.53 1h45A1 LEU 299 HG -0.10 -0.12 -0.34 -0.04 1.64 1.04 1h45A1 LEU 299 HD13 -0.16 0.03 -0.14 -0.04 0.93 0.62 1h45A1 LEU 299 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1h45A1 PHE 300 H 0.01 0.71 -0.63 -0.55 8.34 7.87 1h45A1 PHE 300 HA 0.22 0.04 0.60 -0.75 4.62 4.72 1h45A1 PHE 300 HB2 0.18 0.19 -0.14 -0.04 3.15 3.34 1h45A1 PHE 300 HB3 0.29 -0.09 -0.01 -0.04 3.06 3.21 1h45A1 PHE 300 HD2 0.05 0.12 -0.07 -0.04 7.28 7.34 1h45A1 PHE 300 HE2 -0.46 -0.01 -0.13 -0.04 7.38 6.74 1h45A1 PHE 300 HZ -0.95 -0.00 -0.14 -0.04 7.32 6.18 1h45A1 LYS 301 H 0.27 0.09 0.04 -0.55 8.42 8.27 1h45A1 LYS 301 HA 0.06 0.01 0.45 -0.75 4.32 4.09 1h45A1 LYS 301 HB2 0.07 0.08 0.09 -0.04 1.87 2.06 1h45A1 LYS 301 HB3 -0.15 -0.17 0.04 -0.04 1.79 1.46 1h45A1 LYS 301 HG2 -0.09 0.01 0.03 -0.04 1.46 1.37 1h45A1 LYS 301 HG3 -0.18 0.03 0.02 -0.04 1.46 1.30 1h45A1 LYS 301 HD2 -0.72 0.08 -0.03 -0.04 1.69 0.97 1h45A1 LYS 301 HD3 -0.65 -0.04 0.01 -0.04 1.68 0.97 1h45A1 LYS 301 HE2 -0.45 -0.04 0.02 -0.04 2.99 2.48 1h45A1 LYS 301 HE3 -1.55 -0.00 0.02 -0.04 2.99 1.42 1h45A1 ASP 302 H -0.02 0.01 0.21 -0.55 8.40 8.05 1h45A1 ASP 302 HA 0.04 0.39 0.41 -0.75 4.63 4.72 1h45A1 ASP 302 HB2 -0.05 -0.11 0.11 -0.04 2.71 2.62 1h45A1 ASP 302 HB3 -0.03 0.15 0.15 -0.04 2.70 2.93 1h45A1 SER 303 H -0.14 -0.18 -0.27 -0.55 8.46 7.33 1h45A1 SER 303 HA -0.13 0.25 0.61 -0.75 4.49 4.46 1h45A1 SER 303 HB2 -0.24 0.03 0.10 -0.04 3.95 3.81 1h45A1 SER 303 HB3 -0.23 -0.03 0.03 -0.04 3.93 3.66 1h45A1 ALA 304 H -0.14 0.21 -0.48 -0.55 8.40 7.44 1h45A1 ALA 304 HA -0.20 0.17 0.52 -0.75 4.34 4.08 1h45A1 ALA 304 HB3 -0.48 -0.02 0.07 -0.04 1.41 0.95 1h45A1 ILE 305 H -0.56 0.65 0.38 -0.55 8.25 8.16 1h45A1 ILE 305 HA -0.60 0.17 0.94 -0.75 4.18 3.94 1h45A1 ILE 305 HB -0.19 -0.07 0.08 -0.04 1.89 1.67 1h45A1 ILE 305 HG12 -0.24 0.17 -0.29 -0.04 1.49 1.09 1h45A1 ILE 305 HG13 -0.23 -0.04 -0.42 -0.04 1.21 0.49 1h45A1 ILE 305 HG23 -0.18 0.04 -0.17 -0.04 0.93 0.58 1h45A1 ILE 305 HD13 -0.11 0.04 -0.58 -0.04 0.88 0.19 1h45A1 GLY 306 H -0.85 0.13 0.23 -0.55 8.43 7.40 1h45A1 GLY 306 HA2 -0.23 0.07 0.30 -0.51 4.01 3.64 1h45A1 GLY 306 HA3 -0.19 0.17 0.48 -0.51 4.01 3.96 1h45A1 PHE 307 H 0.08 0.25 0.16 -0.55 8.34 8.29 1h45A1 PHE 307 HA 0.08 0.36 0.98 -0.75 4.62 5.29 1h45A1 PHE 307 HB2 0.09 -0.00 -0.09 -0.04 3.15 3.10 1h45A1 PHE 307 HB3 0.38 -0.02 -0.10 -0.04 3.06 3.28 1h45A1 PHE 307 HD2 0.03 0.08 -0.24 -0.04 7.28 7.10 1h45A1 PHE 307 HE2 -0.19 -0.00 -0.16 -0.04 7.38 6.99 1h45A1 PHE 307 HZ -1.74 0.03 -0.18 -0.04 7.32 5.39 1h45A1 SER 308 H 0.39 0.49 0.17 -0.55 8.46 8.96 1h45A1 SER 308 HA 0.25 0.12 0.77 -0.75 4.49 4.89 1h45A1 SER 308 HB2 0.10 -0.00 -0.19 -0.04 3.95 3.81 1h45A1 SER 308 HB3 0.13 -0.05 0.05 -0.04 3.93 4.02 1h45A1 ARG 309 H -0.33 0.13 0.07 -0.55 8.46 7.78 1h45A1 ARG 309 HA -0.31 0.08 0.60 -0.75 4.34 3.95 1h45A1 ARG 309 HB2 -2.93 -0.06 0.10 -0.04 1.90 -1.03 1h45A1 ARG 309 HB3 -0.81 -0.02 0.05 -0.04 1.80 0.97 1h45A1 ARG 309 HG2 -0.44 0.18 -0.20 -0.04 1.67 1.16 1h45A1 ARG 309 HG3 -0.59 0.09 0.12 -0.04 1.67 1.25 1h45A1 ARG 309 HD2 -2.07 -0.06 -0.01 -0.04 3.22 1.04 1h45A1 ARG 309 HD3 -0.72 -0.03 -0.05 -0.04 3.22 2.37 1h45A1 VAL 310 H -0.08 0.62 0.16 -0.55 8.24 8.39 1h45A1 VAL 310 HA 0.02 0.11 0.58 -0.75 4.13 4.08 1h45A1 VAL 310 HB -0.01 0.05 -0.04 -0.04 2.12 2.07 1h45A1 VAL 310 HG13 0.09 0.06 -0.10 -0.04 0.97 0.98 1h45A1 VAL 310 HG23 0.05 -0.06 -0.34 -0.04 0.95 0.55 1h45A1 PRO 311 HA -0.06 0.02 0.37 -0.51 4.44 4.25 1h45A1 PRO 311 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 1h45A1 PRO 311 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 1h45A1 PRO 311 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1h45A1 PRO 311 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 1h45A1 PRO 311 HD2 0.04 0.07 0.15 -0.04 3.68 3.91 1h45A1 PRO 311 HD3 0.00 0.22 0.27 -0.04 3.65 4.10 1h45A1 PRO 312 HA -0.01 0.08 0.50 -0.51 4.44 4.49 1h45A1 PRO 312 HB2 -0.01 -0.00 0.04 -0.04 2.28 2.26 1h45A1 PRO 312 HB3 -0.02 0.01 0.13 -0.04 2.02 2.09 1h45A1 PRO 312 HG2 -0.01 0.03 0.03 -0.04 2.03 2.04 1h45A1 PRO 312 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 1h45A1 PRO 312 HD2 -0.04 0.07 0.20 -0.04 3.68 3.88 1h45A1 PRO 312 HD3 -0.06 0.12 0.17 -0.04 3.65 3.84 1h45A1 ARG 313 H 0.00 0.12 0.14 -0.55 8.46 8.17 1h45A1 ARG 313 HA 0.01 -0.01 0.28 -0.75 4.34 3.87 1h45A1 ARG 313 HB2 0.00 0.21 -0.18 -0.04 1.90 1.89 1h45A1 ARG 313 HB3 0.01 -0.03 0.20 -0.04 1.80 1.93 1h45A1 ARG 313 HG2 0.00 0.00 0.05 -0.04 1.67 1.68 1h45A1 ARG 313 HG3 0.00 -0.06 -0.10 -0.04 1.67 1.47 1h45A1 ARG 313 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1h45A1 ARG 313 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1h45A1 ILE 314 H 0.02 0.25 -0.36 -0.55 8.25 7.60 1h45A1 ILE 314 HA 0.04 0.07 0.76 -0.75 4.18 4.30 1h45A1 ILE 314 HB 0.05 0.17 0.05 -0.04 1.89 2.13 1h45A1 ILE 314 HG12 0.03 0.17 -0.38 -0.04 1.49 1.26 1h45A1 ILE 314 HG13 0.05 -0.03 -0.09 -0.04 1.21 1.10 1h45A1 ILE 314 HG23 0.14 -0.03 -0.19 -0.04 0.93 0.81 1h45A1 ILE 314 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.78 1h45A1 ASP 315 H 0.05 0.12 0.07 -0.55 8.40 8.09 1h45A1 ASP 315 HA 0.03 0.25 0.76 -0.75 4.63 4.92 1h45A1 ASP 315 HB2 0.03 0.01 0.16 -0.04 2.71 2.86 1h45A1 ASP 315 HB3 0.02 0.09 0.02 -0.04 2.70 2.79 1h45A1 SER 316 H 0.04 0.28 0.21 -0.55 8.46 8.45 1h45A1 SER 316 HA 0.12 0.07 0.34 -0.75 4.49 4.26 1h45A1 SER 316 HB2 0.08 -0.01 -0.10 -0.04 3.95 3.88 1h45A1 SER 316 HB3 0.03 0.16 0.16 -0.04 3.93 4.24 1h45A1 GLY 317 H 0.07 0.09 -0.18 -0.55 8.43 7.86 1h45A1 GLY 317 HA2 0.14 0.05 0.32 -0.51 4.01 4.00 1h45A1 GLY 317 HA3 0.08 0.04 0.26 -0.51 4.01 3.88 1h45A1 LEU 318 H 0.08 0.06 -0.21 -0.55 8.37 7.75 1h45A1 LEU 318 HA 0.05 0.08 0.43 -0.75 4.35 4.16 1h45A1 LEU 318 HB2 0.08 0.01 0.09 -0.04 1.64 1.78 1h45A1 LEU 318 HB3 0.05 0.07 0.01 -0.04 1.64 1.73 1h45A1 LEU 318 HG 0.05 -0.13 0.05 -0.04 1.64 1.56 1h45A1 LEU 318 HD13 0.03 -0.04 0.11 -0.04 0.93 0.99 1h45A1 LEU 318 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 1h45A1 TYR 319 H 0.21 0.52 -0.17 -0.55 8.29 8.29 1h45A1 TYR 319 HA 0.05 0.07 0.33 -0.75 4.56 4.25 1h45A1 TYR 319 HB2 0.06 0.03 -0.06 -0.04 3.06 3.05 1h45A1 TYR 319 HB3 0.07 0.01 0.08 -0.04 2.98 3.09 1h45A1 TYR 319 HD2 0.08 -0.01 -0.12 -0.04 7.15 7.06 1h45A1 TYR 319 HE2 0.13 -0.00 -0.10 -0.04 6.85 6.83 1h45A1 LEU 320 H 0.19 0.50 -0.14 -0.55 8.37 8.37 1h45A1 LEU 320 HA -0.03 0.05 0.49 -0.75 4.35 4.11 1h45A1 LEU 320 HB2 0.13 0.09 0.04 -0.04 1.64 1.87 1h45A1 LEU 320 HB3 0.09 -0.10 0.04 -0.04 1.64 1.64 1h45A1 LEU 320 HG 0.29 0.18 0.04 -0.04 1.64 2.11 1h45A1 LEU 320 HD13 0.25 -0.05 -0.09 -0.04 0.93 0.99 1h45A1 LEU 320 HD23 0.28 -0.04 -0.01 -0.04 0.89 1.09 1h45A1 GLY 321 H 0.04 0.32 -0.27 -0.55 8.43 7.97 1h45A1 GLY 321 HA2 0.00 -0.02 0.40 -0.51 4.01 3.88 1h45A1 GLY 321 HA3 0.01 -0.03 0.36 -0.51 4.01 3.84 1h45A1 SER 322 H -0.08 0.23 -0.71 -0.55 8.46 7.35 1h45A1 SER 322 HA -0.05 -0.07 0.24 -0.75 4.49 3.85 1h45A1 SER 322 HB2 -0.04 -0.11 0.06 -0.04 3.95 3.81 1h45A1 SER 322 HB3 -0.03 0.11 -0.05 -0.04 3.93 3.92