============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 17 0.900 16.328 -13.852 42.102 -99.200 -91.000 HIS 18 0.900 17.180 -9.824 37.023 -99.200 -91.000 TYR 20 0.840 10.711 -16.903 42.304 -99.200 -91.000 TYR 22 0.840 7.391 -11.285 33.399 -99.200 -91.000 HIS 23 0.900 7.174 -16.341 35.089 -99.200 -91.000 TYR 35 0.840 15.798 -11.289 31.077 -99.200 -91.000 HIS 49 0.900 33.841 -21.283 26.382 -99.200 -91.000 PHE 70 1.000 14.048 -1.000 24.249 -99.200 -91.000 HIS 75 0.900 28.024 1.088 19.055 -99.200 -91.000 PHE 86 1.000 24.220 19.203 0.871 -99.200 -91.000 PHE 91 1.000 33.118 12.736 -5.996 -99.200 -91.000 PHE 94 1.000 35.687 12.636 -0.460 -99.200 -91.000 TRP 110 1.040 36.525 7.864 -6.246 -99.200 -91.000 TRP6 110 1.020 37.009 8.707 -4.097 -99.200 -91.000 TYR 125 0.840 25.949 -11.979 12.281 -99.200 -91.000 HIS 160 0.900 25.389 -19.332 4.251 -99.200 -91.000 PHE 175 1.000 15.777 -0.991 3.628 -99.200 -91.000 PHE 181 1.000 4.810 4.754 5.620 -99.200 -91.000 PHE 196 1.000 3.943 3.410 12.802 -99.200 -91.000 PHE 222 1.000 21.379 -5.094 8.380 -99.200 -91.000 PHE 223 1.000 19.574 -4.018 0.570 -99.200 -91.000 TYR 225 0.840 26.161 1.212 6.921 -99.200 -91.000 HIS 239 0.900 32.899 -0.779 1.652 -99.200 -91.000 PHE 246 1.000 30.422 -8.036 5.626 -99.200 -91.000 TRP 249 1.040 30.583 -13.552 5.857 -99.200 -91.000 TRP6 249 1.020 32.182 -15.211 5.426 -99.200 -91.000 PHE 269 1.000 26.239 4.443 -7.968 -99.200 -91.000 TYR 270 0.840 24.028 13.086 -7.307 -99.200 -91.000 HIS 271 0.900 24.099 13.738 -12.645 -99.200 -91.000 PHE 282 1.000 15.703 0.301 -1.405 -99.200 -91.000 PHE 302 1.000 37.555 6.556 10.745 -99.200 -91.000 TRP 309 1.040 37.923 6.354 5.411 -99.200 -91.000 TRP6 309 1.020 36.041 4.923 5.290 -99.200 -91.000 PHE 313 1.000 27.199 14.051 -5.377 -99.200 -91.000 PHE 315 1.000 20.143 11.191 -5.102 -99.200 -91.000 PHE 323 1.000 0.509 31.841 6.810 -99.200 -91.000 PHE 329 1.000 14.058 37.873 17.594 -99.200 -91.000 HIS 347 0.900 1.390 16.992 6.757 -99.200 -91.000 HIS 359 0.900 21.004 29.310 9.933 -99.200 -91.000 PHE 404 1.000 18.739 39.453 16.347 -99.200 -91.000 HIS 407 0.900 17.310 46.934 25.868 -99.200 -91.000 HIS 442 0.900 27.127 22.098 26.628 -99.200 -91.000 PHE 443 1.000 27.546 19.464 34.914 -99.200 -91.000 TYR 467 0.840 13.313 23.512 44.782 -99.200 -91.000 HIS 469 0.900 20.796 29.105 43.450 -99.200 -91.000 PHE 475 1.000 26.226 15.721 40.207 -99.200 -91.000 PHE 508 1.000 41.083 16.636 32.309 -99.200 -91.000 PHE 511 1.000 34.576 18.311 35.757 -99.200 -91.000 TYR 513 0.840 30.528 18.916 25.074 -99.200 -91.000 TYR 531 0.840 49.770 19.419 25.236 -99.200 -91.000 PHE 532 1.000 47.357 21.360 28.923 -99.200 -91.000 HIS 559 0.900 37.078 32.739 24.425 -99.200 -91.000 HIS 561 0.900 45.932 31.940 31.576 -99.200 -91.000 PHE 563 1.000 35.639 27.641 33.023 -99.200 -91.000 PHE 564 1.000 40.368 25.447 33.682 -99.200 -91.000 HIS 582 0.900 34.482 8.903 40.485 -99.200 -91.000 TRP 583 1.040 38.981 13.081 35.554 -99.200 -91.000 TRP6 583 1.020 37.908 15.036 36.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2owoA1 MET 1 HA 0.00 -0.03 0.12 -0.75 4.52 3.87 2owoA1 MET 1 HB2 -0.00 -0.03 0.03 -0.04 2.15 2.11 2owoA1 MET 1 HB3 0.00 0.01 0.04 -0.04 2.03 2.03 2owoA1 MET 1 HG2 -0.00 0.00 -0.03 -0.04 2.63 2.56 2owoA1 MET 1 HG3 0.00 -0.02 -0.01 -0.04 2.56 2.49 2owoA1 MET 1 HE3 -0.00 -0.03 -0.05 -0.04 2.10 1.98 2owoA1 GLU 2 H -0.00 0.20 0.07 -0.55 8.60 8.32 2owoA1 GLU 2 HA -0.01 0.01 0.56 -0.75 4.29 4.09 2owoA1 GLU 2 HB2 -0.01 -0.06 0.02 -0.04 2.09 2.00 2owoA1 GLU 2 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 2owoA1 GLU 2 HG2 -0.00 0.05 0.07 -0.04 2.34 2.41 2owoA1 GLU 2 HG3 -0.00 0.02 -0.10 -0.04 2.34 2.22 2owoA1 SER 3 H -0.01 0.07 0.17 -0.55 8.46 8.13 2owoA1 SER 3 HA -0.02 0.15 0.34 -0.75 4.49 4.20 2owoA1 SER 3 HB2 -0.04 -0.05 0.14 -0.04 3.95 3.96 2owoA1 SER 3 HB3 -0.02 0.11 0.16 -0.04 3.93 4.14 2owoA1 ILE 4 H -0.07 0.18 0.17 -0.55 8.25 7.98 2owoA1 ILE 4 HA -0.05 0.15 0.41 -0.75 4.18 3.93 2owoA1 ILE 4 HB -0.21 -0.07 0.16 -0.04 1.89 1.73 2owoA1 ILE 4 HG12 -0.12 0.09 0.08 -0.04 1.49 1.49 2owoA1 ILE 4 HG13 -0.10 -0.08 0.17 -0.04 1.21 1.16 2owoA1 ILE 4 HG23 -0.41 0.03 -0.05 -0.04 0.93 0.45 2owoA1 ILE 4 HD13 -0.43 0.02 0.04 -0.04 0.88 0.48 2owoA1 GLU 5 H -0.07 0.12 -0.04 -0.55 8.60 8.06 2owoA1 GLU 5 HA -0.04 0.13 0.43 -0.75 4.29 4.06 2owoA1 GLU 5 HB2 -0.03 -0.03 0.03 -0.04 2.09 2.02 2owoA1 GLU 5 HB3 -0.03 0.05 0.04 -0.04 1.99 2.02 2owoA1 GLU 5 HG2 -0.03 0.06 0.04 -0.04 2.34 2.36 2owoA1 GLU 5 HG3 -0.05 0.07 0.06 -0.04 2.34 2.38 2owoA1 GLN 6 H -0.03 0.12 -0.37 -0.55 8.47 7.65 2owoA1 GLN 6 HA -0.01 0.05 0.42 -0.75 4.36 4.06 2owoA1 GLN 6 HB2 -0.02 -0.07 0.04 -0.04 2.15 2.06 2owoA1 GLN 6 HB3 -0.01 0.20 -0.04 -0.04 2.02 2.12 2owoA1 GLN 6 HG2 -0.01 0.03 -0.08 -0.04 2.40 2.30 2owoA1 GLN 6 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.36 2owoA1 GLN 6 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 2owoA1 GLN 6 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 2owoA1 GLN 7 H -0.02 0.35 -0.29 -0.55 8.47 7.97 2owoA1 GLN 7 HA -0.00 0.06 0.53 -0.75 4.36 4.20 2owoA1 GLN 7 HB2 -0.00 0.10 0.16 -0.04 2.15 2.37 2owoA1 GLN 7 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 2owoA1 GLN 7 HG2 0.00 -0.08 -0.05 -0.04 2.40 2.23 2owoA1 GLN 7 HG3 -0.01 0.26 -0.19 -0.04 2.39 2.40 2owoA1 GLN 7 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2owoA1 GLN 7 HE22 0.01 -0.06 -0.02 -0.04 7.69 7.58 2owoA1 LEU 8 H -0.01 0.60 0.06 -0.55 8.37 8.48 2owoA1 LEU 8 HA 0.01 0.05 0.44 -0.75 4.35 4.09 2owoA1 LEU 8 HB2 -0.01 0.06 0.23 -0.04 1.64 1.89 2owoA1 LEU 8 HB3 0.00 -0.03 0.04 -0.04 1.64 1.62 2owoA1 LEU 8 HG 0.01 0.05 0.04 -0.04 1.64 1.69 2owoA1 LEU 8 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 2owoA1 LEU 8 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2owoA1 THR 9 H -0.00 0.51 -0.11 -0.55 8.28 8.13 2owoA1 THR 9 HA 0.00 0.01 0.42 -0.75 4.39 4.06 2owoA1 THR 9 HB -0.01 0.03 0.12 -0.04 4.32 4.42 2owoA1 THR 9 HG23 -0.01 0.05 0.05 -0.04 1.22 1.27 2owoA1 GLU 10 H 0.00 0.35 -0.44 -0.55 8.60 7.97 2owoA1 GLU 10 HA -0.00 0.05 0.61 -0.75 4.29 4.19 2owoA1 GLU 10 HB2 0.00 0.18 0.21 -0.04 2.09 2.43 2owoA1 GLU 10 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 2owoA1 GLU 10 HG2 -0.01 0.04 0.05 -0.04 2.34 2.39 2owoA1 GLU 10 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.32 2owoA1 LEU 11 H 0.01 0.43 -0.22 -0.55 8.37 8.04 2owoA1 LEU 11 HA 0.03 0.06 0.62 -0.75 4.35 4.31 2owoA1 LEU 11 HB2 0.01 0.17 0.24 -0.04 1.64 2.02 2owoA1 LEU 11 HB3 0.01 -0.04 0.03 -0.04 1.64 1.59 2owoA1 LEU 11 HG 0.01 0.12 0.03 -0.04 1.64 1.76 2owoA1 LEU 11 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 2owoA1 LEU 11 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 2owoA1 ARG 12 H 0.02 0.56 0.08 -0.55 8.46 8.57 2owoA1 ARG 12 HA 0.04 0.02 0.45 -0.75 4.34 4.09 2owoA1 ARG 12 HB2 0.02 0.07 0.15 -0.04 1.90 2.09 2owoA1 ARG 12 HB3 0.03 -0.01 0.02 -0.04 1.80 1.80 2owoA1 ARG 12 HG2 0.02 -0.07 0.10 -0.04 1.67 1.68 2owoA1 ARG 12 HG3 0.01 0.08 0.11 -0.04 1.67 1.84 2owoA1 ARG 12 HD2 0.01 0.01 -0.14 -0.04 3.22 3.06 2owoA1 ARG 12 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 2owoA1 THR 13 H 0.02 0.42 -0.33 -0.55 8.28 7.85 2owoA1 THR 13 HA 0.03 0.04 0.41 -0.75 4.39 4.11 2owoA1 THR 13 HB -0.00 0.08 0.11 -0.04 4.32 4.47 2owoA1 THR 13 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 2owoA1 THR 14 H 0.05 0.36 -0.26 -0.55 8.28 7.88 2owoA1 THR 14 HA 0.05 0.02 0.45 -0.75 4.39 4.16 2owoA1 THR 14 HB 0.11 0.09 0.16 -0.04 4.32 4.64 2owoA1 THR 14 HG23 0.14 -0.03 0.02 -0.04 1.22 1.31 2owoA1 LEU 15 H 0.12 0.59 -0.11 -0.55 8.37 8.42 2owoA1 LEU 15 HA 0.37 0.01 0.48 -0.75 4.35 4.46 2owoA1 LEU 15 HB2 0.10 0.06 0.20 -0.04 1.64 1.96 2owoA1 LEU 15 HB3 0.18 -0.01 0.04 -0.04 1.64 1.80 2owoA1 LEU 15 HG 0.06 0.20 0.06 -0.04 1.64 1.92 2owoA1 LEU 15 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.71 2owoA1 LEU 15 HD23 -0.11 -0.05 -0.00 -0.04 0.89 0.68 2owoA1 ARG 16 H 0.11 0.78 -0.00 -0.55 8.46 8.80 2owoA1 ARG 16 HA 0.12 0.02 0.44 -0.75 4.34 4.16 2owoA1 ARG 16 HB2 0.07 0.09 0.14 -0.04 1.90 2.16 2owoA1 ARG 16 HB3 0.07 -0.06 0.07 -0.04 1.80 1.84 2owoA1 ARG 16 HG2 0.07 -0.01 0.06 -0.04 1.67 1.75 2owoA1 ARG 16 HG3 0.07 0.04 0.14 -0.04 1.67 1.88 2owoA1 ARG 16 HD2 0.04 -0.02 -0.11 -0.04 3.22 3.09 2owoA1 ARG 16 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.16 2owoA1 HIS 17 H 0.17 0.37 -0.50 -0.55 8.41 7.91 2owoA1 HIS 17 HA 0.07 0.02 0.54 -0.75 4.63 4.50 2owoA1 HIS 17 HB2 -0.02 0.12 0.15 -0.04 3.26 3.47 2owoA1 HIS 17 HB3 -0.10 0.16 0.21 -0.04 3.20 3.43 2owoA1 HIS 17 HD2 -0.19 0.01 -0.03 -0.04 6.97 6.71 2owoA1 HIS 17 HE1 0.10 -0.01 0.01 -0.04 7.75 7.81 2owoA1 HIS 18 H 0.11 0.56 -0.00 -0.55 8.41 8.53 2owoA1 HIS 18 HA -0.12 -0.02 0.46 -0.75 4.63 4.19 2owoA1 HIS 18 HB2 0.08 0.20 0.25 -0.04 3.26 3.75 2owoA1 HIS 18 HB3 -0.18 -0.06 0.02 -0.04 3.20 2.95 2owoA1 HIS 18 HD2 0.17 0.05 -0.12 -0.04 6.97 7.02 2owoA1 HIS 18 HE1 0.05 -0.04 -0.02 -0.04 7.75 7.70 2owoA1 GLU 19 H 0.06 0.49 -0.18 -0.55 8.60 8.42 2owoA1 GLU 19 HA -0.22 0.04 0.43 -0.75 4.29 3.78 2owoA1 GLU 19 HB2 0.05 0.11 0.09 -0.04 2.09 2.30 2owoA1 GLU 19 HB3 -0.08 -0.01 0.07 -0.04 1.99 1.93 2owoA1 GLU 19 HG2 -0.12 -0.06 0.04 -0.04 2.34 2.16 2owoA1 GLU 19 HG3 0.11 0.48 0.13 -0.04 2.34 3.02 2owoA1 TYR 20 H 0.12 0.38 -0.34 -0.55 8.29 7.91 2owoA1 TYR 20 HA 0.05 0.01 0.44 -0.75 4.56 4.30 2owoA1 TYR 20 HB2 0.05 0.08 0.19 -0.04 3.06 3.33 2owoA1 TYR 20 HB3 -0.06 0.18 0.30 -0.04 2.98 3.36 2owoA1 TYR 20 HD2 0.03 0.02 0.03 -0.04 7.15 7.19 2owoA1 TYR 20 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.83 2owoA1 LEU 21 H -0.14 0.63 0.03 -0.55 8.37 8.34 2owoA1 LEU 21 HA -0.34 -0.04 0.43 -0.75 4.35 3.64 2owoA1 LEU 21 HB2 -0.13 0.10 0.14 -0.04 1.64 1.71 2owoA1 LEU 21 HB3 -0.13 -0.06 0.06 -0.04 1.64 1.47 2owoA1 LEU 21 HG -0.52 0.19 0.11 -0.04 1.64 1.37 2owoA1 LEU 21 HD13 -0.25 -0.02 -0.01 -0.04 0.93 0.61 2owoA1 LEU 21 HD23 -0.11 -0.02 0.03 -0.04 0.89 0.74 2owoA1 TYR 22 H -0.05 0.47 -0.41 -0.55 8.29 7.75 2owoA1 TYR 22 HA -0.15 -0.03 0.37 -0.75 4.56 3.99 2owoA1 TYR 22 HB2 -0.25 -0.02 0.07 -0.04 3.06 2.81 2owoA1 TYR 22 HB3 -0.39 0.26 0.21 -0.04 2.98 3.02 2owoA1 TYR 22 HD2 -0.43 0.07 -0.14 -0.04 7.15 6.61 2owoA1 TYR 22 HE2 -0.01 -0.03 -0.37 -0.04 6.85 6.40 2owoA1 HIS 23 H -0.21 0.48 -0.07 -0.55 8.41 8.06 2owoA1 HIS 23 HA -0.36 0.05 0.47 -0.75 4.63 4.03 2owoA1 HIS 23 HB2 -0.08 0.07 0.21 -0.04 3.26 3.43 2owoA1 HIS 23 HB3 -0.09 -0.05 0.03 -0.04 3.20 3.05 2owoA1 HIS 23 HD2 -0.11 0.00 -0.03 -0.04 6.97 6.78 2owoA1 HIS 23 HE1 0.10 -0.03 -0.02 -0.04 7.75 7.75 2owoA1 VAL 24 H -0.25 0.65 0.04 -0.55 8.24 8.13 2owoA1 VAL 24 HA -0.16 -0.00 0.39 -0.75 4.13 3.61 2owoA1 VAL 24 HB -0.39 -0.00 0.20 -0.04 2.12 1.89 2owoA1 VAL 24 HG13 -0.17 -0.02 -0.14 -0.04 0.97 0.61 2owoA1 VAL 24 HG23 -0.88 0.03 0.04 -0.04 0.95 0.11 2owoA1 MET 25 H -0.18 0.49 0.03 -0.55 8.47 8.26 2owoA1 MET 25 HA -0.09 0.01 0.43 -0.75 4.52 4.11 2owoA1 MET 25 HB2 -0.10 0.13 0.06 -0.04 2.15 2.20 2owoA1 MET 25 HB3 -0.07 -0.05 0.09 -0.04 2.03 1.96 2owoA1 MET 25 HG2 -0.07 -0.03 0.04 -0.04 2.63 2.53 2owoA1 MET 25 HG3 -0.11 -0.02 0.09 -0.04 2.56 2.48 2owoA1 MET 25 HE3 -0.07 -0.01 0.03 -0.04 2.10 2.01 2owoA1 ASP 26 H -0.17 0.22 -1.05 -0.55 8.40 6.85 2owoA1 ASP 26 HA -0.21 0.07 0.35 -0.75 4.63 4.09 2owoA1 ASP 26 HB2 -0.09 0.04 -0.07 -0.04 2.71 2.55 2owoA1 ASP 26 HB3 -0.08 0.09 0.11 -0.04 2.70 2.77 2owoA1 ALA 27 H -0.30 0.55 0.04 -0.55 8.40 8.13 2owoA1 ALA 27 HA -0.07 0.10 0.53 -0.75 4.34 4.15 2owoA1 ALA 27 HB3 -0.00 -0.03 0.13 -0.04 1.41 1.47 2owoA1 PRO 28 HA 0.05 0.13 0.56 -0.51 4.44 4.67 2owoA1 PRO 28 HB2 0.03 -0.04 -0.03 -0.04 2.28 2.20 2owoA1 PRO 28 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2owoA1 PRO 28 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 2owoA1 PRO 28 HG3 -0.01 0.11 0.06 -0.04 2.03 2.15 2owoA1 PRO 28 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 2owoA1 PRO 28 HD3 -0.02 0.19 0.27 -0.04 3.65 4.05 2owoA1 GLU 29 H 0.12 0.26 -0.00 -0.55 8.60 8.43 2owoA1 GLU 29 HA -0.00 0.15 0.37 -0.75 4.29 4.06 2owoA1 GLU 29 HB2 -0.08 -0.11 -0.31 -0.04 2.09 1.55 2owoA1 GLU 29 HB3 -0.02 0.10 -0.21 -0.04 1.99 1.82 2owoA1 GLU 29 HG2 0.00 0.01 -0.29 -0.04 2.34 2.02 2owoA1 GLU 29 HG3 0.01 -0.02 -0.24 -0.04 2.34 2.05 2owoA1 ILE 30 H -0.17 0.46 0.13 -0.55 8.25 8.12 2owoA1 ILE 30 HA -0.06 0.20 0.87 -0.75 4.18 4.43 2owoA1 ILE 30 HB -0.30 -0.03 0.31 -0.04 1.89 1.82 2owoA1 ILE 30 HG12 -0.33 0.04 -0.09 -0.04 1.49 1.08 2owoA1 ILE 30 HG13 -0.61 0.14 -0.17 -0.04 1.21 0.54 2owoA1 ILE 30 HG23 -0.27 -0.04 0.05 -0.04 0.93 0.63 2owoA1 ILE 30 HD13 -1.08 -0.01 -0.12 -0.04 0.88 -0.37 2owoA1 PRO 31 HA -0.02 0.03 0.30 -0.51 4.44 4.24 2owoA1 PRO 31 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 2owoA1 PRO 31 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 2owoA1 PRO 31 HG2 0.01 0.07 0.04 -0.04 2.03 2.11 2owoA1 PRO 31 HG3 0.00 0.01 -0.03 -0.04 2.03 1.98 2owoA1 PRO 31 HD2 0.00 0.09 0.18 -0.04 3.68 3.90 2owoA1 PRO 31 HD3 0.01 0.69 -0.01 -0.04 3.65 4.30 2owoA1 ASP 32 H -0.06 0.07 -0.78 -0.55 8.40 7.09 2owoA1 ASP 32 HA -0.00 0.14 0.70 -0.75 4.63 4.72 2owoA1 ASP 32 HB2 -0.05 0.06 0.06 -0.04 2.71 2.74 2owoA1 ASP 32 HB3 -0.24 -0.10 0.05 -0.04 2.70 2.37 2owoA1 ALA 33 H 0.00 0.28 0.21 -0.55 8.40 8.35 2owoA1 ALA 33 HA -0.00 0.21 0.27 -0.75 4.34 4.06 2owoA1 ALA 33 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2owoA1 GLU 34 H -0.03 -0.01 -0.69 -0.55 8.60 7.32 2owoA1 GLU 34 HA -0.01 0.13 0.67 -0.75 4.29 4.32 2owoA1 GLU 34 HB2 0.02 0.02 0.00 -0.04 2.09 2.09 2owoA1 GLU 34 HB3 0.05 0.04 0.13 -0.04 1.99 2.16 2owoA1 GLU 34 HG2 0.03 0.06 -0.03 -0.04 2.34 2.36 2owoA1 GLU 34 HG3 0.03 -0.09 -0.06 -0.04 2.34 2.18 2owoA1 TYR 35 H -0.04 0.48 -0.28 -0.55 8.29 7.91 2owoA1 TYR 35 HA -0.21 0.13 0.69 -0.75 4.56 4.42 2owoA1 TYR 35 HB2 -0.41 -0.04 0.10 -0.04 3.06 2.67 2owoA1 TYR 35 HB3 -0.20 0.12 0.16 -0.04 2.98 3.01 2owoA1 TYR 35 HD2 -0.11 -0.01 -0.01 -0.04 7.15 6.97 2owoA1 TYR 35 HE2 -0.07 0.06 -0.02 -0.04 6.85 6.79 2owoA1 ASP 36 H -0.05 0.23 -0.03 -0.55 8.40 8.01 2owoA1 ASP 36 HA -0.27 0.13 0.49 -0.75 4.63 4.22 2owoA1 ASP 36 HB2 -0.04 0.09 0.16 -0.04 2.71 2.88 2owoA1 ASP 36 HB3 -0.06 -0.05 0.02 -0.04 2.70 2.58 2owoA1 ARG 37 H -0.07 0.18 -0.26 -0.55 8.46 7.76 2owoA1 ARG 37 HA -0.05 0.09 0.44 -0.75 4.34 4.06 2owoA1 ARG 37 HB2 -0.02 0.10 0.18 -0.04 1.90 2.12 2owoA1 ARG 37 HB3 -0.03 -0.01 0.10 -0.04 1.80 1.83 2owoA1 ARG 37 HG2 -0.02 -0.01 -0.14 -0.04 1.67 1.46 2owoA1 ARG 37 HG3 -0.02 0.03 0.07 -0.04 1.67 1.71 2owoA1 ARG 37 HD2 -0.00 0.02 0.01 -0.04 3.22 3.21 2owoA1 ARG 37 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.21 2owoA1 LEU 38 H -0.08 0.33 -0.25 -0.55 8.37 7.83 2owoA1 LEU 38 HA -0.03 0.02 0.39 -0.75 4.35 3.98 2owoA1 LEU 38 HB2 -0.07 0.11 0.17 -0.04 1.64 1.80 2owoA1 LEU 38 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.61 2owoA1 LEU 38 HG 0.03 0.13 0.18 -0.04 1.64 1.94 2owoA1 LEU 38 HD13 0.17 -0.02 0.02 -0.04 0.93 1.06 2owoA1 LEU 38 HD23 0.03 -0.02 0.05 -0.04 0.89 0.91 2owoA1 MET 39 H -0.24 0.41 -0.39 -0.55 8.47 7.70 2owoA1 MET 39 HA -0.15 -0.02 0.39 -0.75 4.52 3.99 2owoA1 MET 39 HB2 -0.34 0.10 0.20 -0.04 2.15 2.07 2owoA1 MET 39 HB3 -0.20 0.02 -0.02 -0.04 2.03 1.80 2owoA1 MET 39 HG2 -0.46 -0.07 0.03 -0.04 2.63 2.10 2owoA1 MET 39 HG3 -0.67 0.02 0.00 -0.04 2.56 1.88 2owoA1 MET 39 HE3 -0.08 -0.06 -0.08 -0.04 2.10 1.84 2owoA1 ARG 40 H -0.11 0.49 -0.09 -0.55 8.46 8.20 2owoA1 ARG 40 HA -0.07 0.12 0.51 -0.75 4.34 4.14 2owoA1 ARG 40 HB2 -0.06 -0.01 0.09 -0.04 1.90 1.87 2owoA1 ARG 40 HB3 -0.07 0.01 0.17 -0.04 1.80 1.87 2owoA1 ARG 40 HG2 -0.06 0.05 0.20 -0.04 1.67 1.82 2owoA1 ARG 40 HG3 -0.05 0.03 -0.11 -0.04 1.67 1.50 2owoA1 ARG 40 HD2 -0.04 -0.04 -0.06 -0.04 3.22 3.04 2owoA1 ARG 40 HD3 -0.04 -0.06 -0.00 -0.04 3.22 3.08 2owoA1 GLU 41 H -0.05 0.47 -0.27 -0.55 8.60 8.21 2owoA1 GLU 41 HA -0.03 0.02 0.46 -0.75 4.29 3.99 2owoA1 GLU 41 HB2 -0.02 0.14 0.16 -0.04 2.09 2.33 2owoA1 GLU 41 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.92 2owoA1 GLU 41 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 2owoA1 GLU 41 HG3 -0.03 0.28 0.03 -0.04 2.34 2.57 2owoA1 LEU 42 H -0.04 0.53 -0.14 -0.55 8.37 8.16 2owoA1 LEU 42 HA -0.01 -0.00 0.48 -0.75 4.35 4.07 2owoA1 LEU 42 HB2 -0.02 -0.03 0.09 -0.04 1.64 1.64 2owoA1 LEU 42 HB3 -0.05 0.20 0.20 -0.04 1.64 1.95 2owoA1 LEU 42 HG -0.02 0.03 -0.22 -0.04 1.64 1.39 2owoA1 LEU 42 HD13 0.00 -0.02 0.08 -0.04 0.93 0.95 2owoA1 LEU 42 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 2owoA1 ARG 43 H -0.05 0.54 -0.07 -0.55 8.46 8.33 2owoA1 ARG 43 HA -0.03 0.00 0.44 -0.75 4.34 4.00 2owoA1 ARG 43 HB2 -0.06 0.07 0.25 -0.04 1.90 2.12 2owoA1 ARG 43 HB3 -0.05 0.02 0.04 -0.04 1.80 1.77 2owoA1 ARG 43 HG2 -0.05 0.01 0.08 -0.04 1.67 1.67 2owoA1 ARG 43 HG3 -0.05 -0.06 0.07 -0.04 1.67 1.59 2owoA1 ARG 43 HD2 -0.08 -0.06 -0.03 -0.04 3.22 3.01 2owoA1 ARG 43 HD3 -0.07 0.14 0.11 -0.04 3.22 3.36 2owoA1 GLU 44 H -0.04 0.53 -0.21 -0.55 8.60 8.34 2owoA1 GLU 44 HA -0.04 0.04 0.40 -0.75 4.29 3.94 2owoA1 GLU 44 HB2 -0.02 0.09 0.15 -0.04 2.09 2.26 2owoA1 GLU 44 HB3 -0.03 -0.06 -0.01 -0.04 1.99 1.85 2owoA1 GLU 44 HG2 -0.04 -0.06 -0.00 -0.04 2.34 2.20 2owoA1 GLU 44 HG3 -0.04 0.34 0.08 -0.04 2.34 2.68 2owoA1 LEU 45 H -0.01 0.43 -0.23 -0.55 8.37 8.01 2owoA1 LEU 45 HA 0.01 0.03 0.44 -0.75 4.35 4.08 2owoA1 LEU 45 HB2 0.03 0.07 0.12 -0.04 1.64 1.81 2owoA1 LEU 45 HB3 0.03 0.08 0.11 -0.04 1.64 1.82 2owoA1 LEU 45 HG 0.18 -0.02 -0.06 -0.04 1.64 1.69 2owoA1 LEU 45 HD13 0.12 -0.01 0.03 -0.04 0.93 1.03 2owoA1 LEU 45 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2owoA1 GLU 46 H -0.00 0.55 -0.19 -0.55 8.60 8.42 2owoA1 GLU 46 HA 0.05 0.04 0.39 -0.75 4.29 4.01 2owoA1 GLU 46 HB2 -0.01 0.09 0.15 -0.04 2.09 2.28 2owoA1 GLU 46 HB3 0.00 -0.02 -0.10 -0.04 1.99 1.83 2owoA1 GLU 46 HG2 0.02 -0.05 -0.03 -0.04 2.34 2.24 2owoA1 GLU 46 HG3 0.00 0.23 0.03 -0.04 2.34 2.56 2owoA1 THR 47 H -0.03 0.65 -0.05 -0.55 8.28 8.30 2owoA1 THR 47 HA -0.03 0.03 0.32 -0.75 4.39 3.95 2owoA1 THR 47 HB -0.05 0.07 0.06 -0.04 4.32 4.36 2owoA1 THR 47 HG23 -0.04 0.09 0.04 -0.04 1.22 1.28 2owoA1 LYS 48 H -0.11 0.17 -0.77 -0.55 8.42 7.16 2owoA1 LYS 48 HA -0.19 0.03 0.51 -0.75 4.32 3.92 2owoA1 LYS 48 HB2 -0.24 0.15 0.13 -0.04 1.87 1.87 2owoA1 LYS 48 HB3 -0.72 -0.11 -0.02 -0.04 1.79 0.90 2owoA1 LYS 48 HG2 -0.15 -0.06 0.04 -0.04 1.46 1.24 2owoA1 LYS 48 HG3 -0.11 0.14 0.02 -0.04 1.46 1.47 2owoA1 LYS 48 HD2 -0.07 -0.00 -0.03 -0.04 1.69 1.54 2owoA1 LYS 48 HD3 -0.14 -0.06 0.00 -0.04 1.68 1.44 2owoA1 LYS 48 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.84 2owoA1 LYS 48 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 2owoA1 HIS 49 H -0.08 0.34 -0.34 -0.55 8.41 7.80 2owoA1 HIS 49 HA -0.01 0.12 0.85 -0.75 4.63 4.83 2owoA1 HIS 49 HB2 -0.01 0.05 0.21 -0.04 3.26 3.47 2owoA1 HIS 49 HB3 -0.01 -0.16 0.14 -0.04 3.20 3.14 2owoA1 HIS 49 HD2 -0.01 0.00 0.02 -0.04 6.97 6.94 2owoA1 HIS 49 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 2owoA1 PRO 50 HA 0.01 0.11 0.38 -0.51 4.44 4.43 2owoA1 PRO 50 HB2 0.00 -0.05 -0.01 -0.04 2.28 2.18 2owoA1 PRO 50 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 2owoA1 PRO 50 HG2 -0.02 0.01 0.04 -0.04 2.03 2.01 2owoA1 PRO 50 HG3 -0.03 0.15 0.04 -0.04 2.03 2.15 2owoA1 PRO 50 HD2 0.00 -0.01 0.03 -0.04 3.68 3.67 2owoA1 PRO 50 HD3 -0.05 0.23 -0.85 -0.04 3.65 2.94 2owoA1 GLU 51 H 0.05 0.05 -0.53 -0.55 8.60 7.63 2owoA1 GLU 51 HA 0.02 0.20 0.74 -0.75 4.29 4.49 2owoA1 GLU 51 HB2 0.02 -0.02 -0.01 -0.04 2.09 2.03 2owoA1 GLU 51 HB3 0.02 0.01 0.08 -0.04 1.99 2.05 2owoA1 GLU 51 HG2 0.03 -0.01 -0.00 -0.04 2.34 2.32 2owoA1 GLU 51 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 2owoA1 LEU 52 H 0.06 0.63 -0.12 -0.55 8.37 8.38 2owoA1 LEU 52 HA 0.01 0.15 0.78 -0.75 4.35 4.53 2owoA1 LEU 52 HB2 0.06 0.19 0.14 -0.04 1.64 1.98 2owoA1 LEU 52 HB3 -0.00 -0.09 0.18 -0.04 1.64 1.69 2owoA1 LEU 52 HG -0.01 -0.04 -0.12 -0.04 1.64 1.43 2owoA1 LEU 52 HD13 -0.19 -0.02 -0.01 -0.04 0.93 0.67 2owoA1 LEU 52 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 2owoA1 ILE 53 H 0.02 0.23 -0.45 -0.55 8.25 7.49 2owoA1 ILE 53 HA 0.01 0.05 0.74 -0.75 4.18 4.23 2owoA1 ILE 53 HB 0.01 0.09 0.03 -0.04 1.89 1.98 2owoA1 ILE 53 HG12 0.01 -0.07 -0.09 -0.04 1.49 1.30 2owoA1 ILE 53 HG13 0.02 0.04 -0.09 -0.04 1.21 1.15 2owoA1 ILE 53 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.71 2owoA1 ILE 53 HD13 0.00 0.03 -0.12 -0.04 0.88 0.74 2owoA1 THR 54 H 0.01 0.09 0.17 -0.55 8.28 8.00 2owoA1 THR 54 HA 0.01 0.29 0.84 -0.75 4.39 4.77 2owoA1 THR 54 HB 0.01 -0.04 0.09 -0.04 4.32 4.33 2owoA1 THR 54 HG23 0.00 0.04 -0.08 -0.04 1.22 1.14 2owoA1 PRO 55 HA 0.01 0.17 0.47 -0.51 4.44 4.58 2owoA1 PRO 55 HB2 0.01 0.05 0.05 -0.04 2.28 2.35 2owoA1 PRO 55 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 2owoA1 PRO 55 HG2 0.01 0.00 0.01 -0.04 2.03 2.02 2owoA1 PRO 55 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 2owoA1 PRO 55 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 2owoA1 PRO 55 HD3 0.01 0.23 0.18 -0.04 3.65 4.03 2owoA1 ASP 56 H 0.01 -0.02 -0.39 -0.55 8.40 7.45 2owoA1 ASP 56 HA 0.02 0.21 0.62 -0.75 4.63 4.73 2owoA1 ASP 56 HB2 0.01 -0.07 0.00 -0.04 2.71 2.61 2owoA1 ASP 56 HB3 0.02 0.00 -0.03 -0.04 2.70 2.65 2owoA1 SER 57 H 0.01 0.23 -0.34 -0.55 8.46 7.82 2owoA1 SER 57 HA 0.02 0.07 0.39 -0.75 4.49 4.21 2owoA1 SER 57 HB2 0.01 -0.09 0.17 -0.04 3.95 3.99 2owoA1 SER 57 HB3 0.01 0.13 0.09 -0.04 3.93 4.12 2owoA1 PRO 58 HA 0.04 0.14 0.34 -0.51 4.44 4.45 2owoA1 PRO 58 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 2owoA1 PRO 58 HB3 0.08 0.05 0.08 -0.04 2.02 2.19 2owoA1 PRO 58 HG2 0.06 -0.01 0.11 -0.04 2.03 2.14 2owoA1 PRO 58 HG3 0.06 0.10 0.09 -0.04 2.03 2.25 2owoA1 PRO 58 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 2owoA1 PRO 58 HD3 0.03 0.13 0.25 -0.04 3.65 4.01 2owoA1 THR 59 H 0.00 0.01 -0.54 -0.55 8.28 7.20 2owoA1 THR 59 HA -0.02 0.11 0.43 -0.75 4.39 4.15 2owoA1 THR 59 HB -0.02 -0.06 -0.00 -0.04 4.32 4.20 2owoA1 THR 59 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.99 2owoA1 GLN 60 H 0.01 0.54 -0.42 -0.55 8.47 8.04 2owoA1 GLN 60 HA 0.00 0.15 0.62 -0.75 4.36 4.38 2owoA1 GLN 60 HB2 0.01 0.16 -0.02 -0.04 2.15 2.26 2owoA1 GLN 60 HB3 0.01 -0.04 0.11 -0.04 2.02 2.05 2owoA1 GLN 60 HG2 0.00 -0.14 -0.11 -0.04 2.40 2.11 2owoA1 GLN 60 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.32 2owoA1 GLN 60 HE21 -0.00 0.00 -0.06 -0.04 6.97 6.87 2owoA1 GLN 60 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2owoA1 ARG 61 H 0.01 0.20 -0.76 -0.55 8.46 7.35 2owoA1 ARG 61 HA 0.03 -0.08 0.25 -0.75 4.34 3.79 2owoA1 ARG 61 HB2 0.02 0.24 0.13 -0.04 1.90 2.25 2owoA1 ARG 61 HB3 0.01 -0.04 0.07 -0.04 1.80 1.80 2owoA1 ARG 61 HG2 0.02 -0.12 -0.05 -0.04 1.67 1.48 2owoA1 ARG 61 HG3 0.02 0.21 -0.39 -0.04 1.67 1.47 2owoA1 ARG 61 HD2 0.04 -0.05 -0.07 -0.04 3.22 3.10 2owoA1 ARG 61 HD3 0.05 -0.04 0.00 -0.04 3.22 3.20 2owoA1 VAL 62 H 0.02 0.08 0.11 -0.55 8.24 7.90 2owoA1 VAL 62 HA 0.01 0.09 0.61 -0.75 4.13 4.09 2owoA1 VAL 62 HB 0.02 0.09 0.13 -0.04 2.12 2.31 2owoA1 VAL 62 HG13 0.03 -0.02 0.13 -0.04 0.97 1.07 2owoA1 VAL 62 HG23 0.01 -0.03 -0.01 -0.04 0.95 0.88 2owoA1 GLY 63 H 0.01 0.33 0.10 -0.55 8.43 8.32 2owoA1 GLY 63 HA2 0.01 -0.02 0.28 -0.51 4.01 3.76 2owoA1 GLY 63 HA3 0.02 0.16 0.80 -0.51 4.01 4.49 2owoA1 ALA 64 H 0.02 0.07 0.08 -0.55 8.40 8.02 2owoA1 ALA 64 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 2owoA1 ALA 64 HB3 0.02 0.00 0.07 -0.04 1.41 1.45 2owoA1 ALA 65 H -0.00 0.05 0.17 -0.55 8.40 8.07 2owoA1 ALA 65 HA 0.01 0.14 0.55 -0.75 4.34 4.27 2owoA1 ALA 65 HB3 0.02 0.00 0.06 -0.04 1.41 1.46 2owoA1 PRO 66 HA -0.30 0.03 0.43 -0.51 4.44 4.09 2owoA1 PRO 66 HB2 -1.26 0.06 -0.07 -0.04 2.28 0.98 2owoA1 PRO 66 HB3 -0.89 0.04 0.06 -0.04 2.02 1.18 2owoA1 PRO 66 HG2 -0.50 -0.01 0.03 -0.04 2.03 1.51 2owoA1 PRO 66 HG3 -0.44 0.00 0.05 -0.04 2.03 1.60 2owoA1 PRO 66 HD2 -0.03 0.06 0.18 -0.04 3.68 3.85 2owoA1 PRO 66 HD3 -0.09 0.16 0.16 -0.04 3.65 3.84 2owoA1 LEU 67 H -0.23 0.12 0.16 -0.55 8.37 7.87 2owoA1 LEU 67 HA -0.13 0.11 0.42 -0.75 4.35 4.00 2owoA1 LEU 67 HB2 -0.09 0.01 0.15 -0.04 1.64 1.67 2owoA1 LEU 67 HB3 -0.10 -0.02 0.00 -0.04 1.64 1.48 2owoA1 LEU 67 HG -0.04 0.02 0.13 -0.04 1.64 1.72 2owoA1 LEU 67 HD13 0.00 0.05 0.03 -0.04 0.93 0.97 2owoA1 LEU 67 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.79 2owoA1 ALA 68 H -0.16 0.32 0.22 -0.55 8.40 8.23 2owoA1 ALA 68 HA -0.15 -0.13 0.80 -0.75 4.34 4.11 2owoA1 ALA 68 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 2owoA1 ALA 69 H -0.09 0.51 0.06 -0.55 8.40 8.34 2owoA1 ALA 69 HA -0.13 -0.00 0.31 -0.75 4.34 3.76 2owoA1 ALA 69 HB3 -0.01 -0.02 -0.14 -0.04 1.41 1.19 2owoA1 PHE 70 H 0.08 0.06 0.18 -0.55 8.34 8.11 2owoA1 PHE 70 HA -0.01 0.11 0.65 -0.75 4.62 4.63 2owoA1 PHE 70 HB2 0.00 -0.07 0.19 -0.04 3.15 3.23 2owoA1 PHE 70 HB3 -0.00 0.05 0.08 -0.04 3.06 3.14 2owoA1 PHE 70 HD2 0.00 0.02 0.11 -0.04 7.28 7.37 2owoA1 PHE 70 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 2owoA1 PHE 70 HZ 0.01 0.17 -0.74 -0.04 7.32 6.71 2owoA1 SER 71 H 0.14 0.15 0.32 -0.55 8.46 8.53 2owoA1 SER 71 HA 0.05 0.16 0.86 -0.75 4.49 4.81 2owoA1 SER 71 HB2 0.00 0.14 0.19 -0.04 3.95 4.25 2owoA1 SER 71 HB3 0.02 -0.04 0.11 -0.04 3.93 3.97 2owoA1 GLN 72 H 0.01 0.19 0.22 -0.55 8.47 8.35 2owoA1 GLN 72 HA -0.00 0.16 1.16 -0.75 4.36 4.93 2owoA1 GLN 72 HB2 -0.01 -0.03 0.02 -0.04 2.15 2.10 2owoA1 GLN 72 HB3 -0.03 0.04 -0.02 -0.04 2.02 1.96 2owoA1 GLN 72 HG2 0.00 0.02 -0.22 -0.04 2.40 2.16 2owoA1 GLN 72 HG3 0.02 -0.03 -0.25 -0.04 2.39 2.08 2owoA1 GLN 72 HE21 0.00 0.04 -0.08 -0.04 6.97 6.90 2owoA1 GLN 72 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.58 2owoA1 ILE 73 H -0.08 0.80 0.27 -0.55 8.25 8.69 2owoA1 ILE 73 HA -0.06 0.13 0.85 -0.75 4.18 4.34 2owoA1 ILE 73 HB -0.06 -0.01 -0.15 -0.04 1.89 1.63 2owoA1 ILE 73 HG12 -0.04 0.06 -0.03 -0.04 1.49 1.45 2owoA1 ILE 73 HG13 -0.02 -0.09 -0.54 -0.04 1.21 0.52 2owoA1 ILE 73 HG23 -0.07 0.00 -0.30 -0.04 0.93 0.52 2owoA1 ILE 73 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 2owoA1 ARG 74 H -0.08 0.13 0.10 -0.55 8.46 8.05 2owoA1 ARG 74 HA -0.22 0.20 0.75 -0.75 4.34 4.32 2owoA1 ARG 74 HB2 -0.05 -0.04 0.02 -0.04 1.90 1.78 2owoA1 ARG 74 HB3 -0.04 -0.03 -0.03 -0.04 1.80 1.66 2owoA1 ARG 74 HG2 -0.02 0.05 -0.21 -0.04 1.67 1.45 2owoA1 ARG 74 HG3 -0.06 0.04 -0.12 -0.04 1.67 1.50 2owoA1 ARG 74 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.05 2owoA1 ARG 74 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 2owoA1 HIS 75 H -0.15 1.04 0.31 -0.55 8.41 9.06 2owoA1 HIS 75 HA 0.01 0.01 0.75 -0.75 4.63 4.65 2owoA1 HIS 75 HB2 0.00 0.06 0.07 -0.04 3.26 3.35 2owoA1 HIS 75 HB3 0.02 0.17 -0.09 -0.04 3.20 3.26 2owoA1 HIS 75 HD2 0.01 -0.04 -0.68 -0.04 6.97 6.21 2owoA1 HIS 75 HE1 0.01 -0.07 -0.24 -0.04 7.75 7.40 2owoA1 GLU 76 H 0.07 0.12 0.03 -0.55 8.60 8.28 2owoA1 GLU 76 HA 0.03 0.05 0.34 -0.75 4.29 3.96 2owoA1 GLU 76 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 2owoA1 GLU 76 HB3 0.04 -0.10 0.09 -0.04 1.99 1.98 2owoA1 GLU 76 HG2 0.03 0.04 -0.16 -0.04 2.34 2.21 2owoA1 GLU 76 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 2owoA1 VAL 77 H 0.06 -0.03 -0.14 -0.55 8.24 7.59 2owoA1 VAL 77 HA 0.00 0.17 0.62 -0.75 4.13 4.17 2owoA1 VAL 77 HB 0.05 -0.11 -0.02 -0.04 2.12 1.99 2owoA1 VAL 77 HG13 0.02 0.07 -0.11 -0.04 0.97 0.91 2owoA1 VAL 77 HG23 0.05 0.00 -0.19 -0.04 0.95 0.77 2owoA1 PRO 78 HA 0.03 0.31 0.36 -0.51 4.44 4.63 2owoA1 PRO 78 HB2 -0.12 -0.07 -0.08 -0.04 2.28 1.97 2owoA1 PRO 78 HB3 -0.04 0.02 -0.07 -0.04 2.02 1.90 2owoA1 PRO 78 HG2 -0.12 -0.01 0.03 -0.04 2.03 1.89 2owoA1 PRO 78 HG3 -0.03 0.09 0.02 -0.04 2.03 2.06 2owoA1 PRO 78 HD2 -0.14 0.03 0.13 -0.04 3.68 3.65 2owoA1 PRO 78 HD3 -0.05 0.24 0.29 -0.04 3.65 4.10 2owoA1 MET 79 H -0.01 0.57 0.21 -0.55 8.47 8.69 2owoA1 MET 79 HA -0.01 0.09 0.75 -0.75 4.52 4.59 2owoA1 MET 79 HB2 -0.12 0.01 0.21 -0.04 2.15 2.22 2owoA1 MET 79 HB3 -0.05 -0.05 0.04 -0.04 2.03 1.94 2owoA1 MET 79 HG2 -0.13 -0.00 -0.11 -0.04 2.63 2.35 2owoA1 MET 79 HG3 -0.56 0.10 -0.11 -0.04 2.56 1.95 2owoA1 MET 79 HE3 0.03 -0.02 -0.27 -0.04 2.10 1.79 2owoA1 LEU 80 H 0.02 0.17 -0.14 -0.55 8.37 7.87 2owoA1 LEU 80 HA -0.01 0.13 0.63 -0.75 4.35 4.35 2owoA1 LEU 80 HB2 0.04 0.02 -0.03 -0.04 1.64 1.63 2owoA1 LEU 80 HB3 0.00 0.05 -0.07 -0.04 1.64 1.58 2owoA1 LEU 80 HG -0.06 -0.04 -0.34 -0.04 1.64 1.16 2owoA1 LEU 80 HD13 -0.09 -0.01 -0.19 -0.04 0.93 0.61 2owoA1 LEU 80 HD23 -0.04 0.02 -0.10 -0.04 0.89 0.73 2owoA1 SER 81 H -0.03 0.63 0.26 -0.55 8.46 8.78 2owoA1 SER 81 HA -0.05 0.15 0.77 -0.75 4.49 4.60 2owoA1 SER 81 HB2 -0.05 0.14 0.05 -0.04 3.95 4.05 2owoA1 SER 81 HB3 -0.06 -0.15 0.16 -0.04 3.93 3.83 2owoA1 LEU 82 H -0.10 0.21 0.13 -0.55 8.37 8.06 2owoA1 LEU 82 HA -0.21 0.19 0.78 -0.75 4.35 4.36 2owoA1 LEU 82 HB2 -0.16 -0.04 -0.06 -0.04 1.64 1.34 2owoA1 LEU 82 HB3 -0.22 -0.01 -0.17 -0.04 1.64 1.20 2owoA1 LEU 82 HG -0.18 0.07 -0.44 -0.04 1.64 1.05 2owoA1 LEU 82 HD13 -0.20 -0.01 -0.22 -0.04 0.93 0.46 2owoA1 LEU 82 HD23 -0.30 0.01 -0.18 -0.04 0.89 0.38 2owoA1 ASP 83 H -0.25 0.30 0.14 -0.55 8.40 8.04 2owoA1 ASP 83 HA -0.16 0.04 0.61 -0.75 4.63 4.36 2owoA1 ASP 83 HB2 -0.29 0.14 0.19 -0.04 2.71 2.72 2owoA1 ASP 83 HB3 -0.22 0.02 0.01 -0.04 2.70 2.47 2owoA1 ASN 84 H -0.20 0.11 0.20 -0.55 8.53 8.09 2owoA1 ASN 84 HA -0.36 0.26 0.97 -0.75 4.76 4.87 2owoA1 ASN 84 HB2 -0.34 -0.06 0.08 -0.04 2.88 2.52 2owoA1 ASN 84 HB3 -0.79 0.01 0.03 -0.04 2.79 2.00 2owoA1 ASN 84 HD21 -0.04 0.05 0.00 -0.04 7.03 7.00 2owoA1 ASN 84 HD22 0.00 -0.06 0.02 -0.04 7.74 7.66 2owoA1 VAL 85 H -0.51 0.76 0.44 -0.55 8.24 8.39 2owoA1 VAL 85 HA -0.38 0.10 0.77 -0.75 4.13 3.87 2owoA1 VAL 85 HB -0.55 -0.15 -0.09 -0.04 2.12 1.29 2owoA1 VAL 85 HG13 -0.36 0.02 -0.26 -0.04 0.97 0.33 2owoA1 VAL 85 HG23 -0.66 0.02 -0.13 -0.04 0.95 0.13 2owoA1 PHE 86 H -0.05 0.04 0.16 -0.55 8.34 7.95 2owoA1 PHE 86 HA 0.13 0.40 1.00 -0.75 4.62 5.40 2owoA1 PHE 86 HB2 0.01 -0.05 0.02 -0.04 3.15 3.09 2owoA1 PHE 86 HB3 0.06 0.05 0.07 -0.04 3.06 3.20 2owoA1 PHE 86 HD2 0.01 0.05 -0.08 -0.04 7.28 7.22 2owoA1 PHE 86 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.29 2owoA1 PHE 86 HZ -0.02 0.02 -0.06 -0.04 7.32 7.22 2owoA1 ASP 87 H -0.07 0.03 0.15 -0.55 8.40 7.96 2owoA1 ASP 87 HA 0.21 0.31 0.69 -0.75 4.63 5.09 2owoA1 ASP 87 HB2 0.09 -0.07 0.14 -0.04 2.71 2.82 2owoA1 ASP 87 HB3 0.13 0.24 -0.07 -0.04 2.70 2.96 2owoA1 GLU 88 H 0.11 0.28 0.15 -0.55 8.60 8.59 2owoA1 GLU 88 HA 0.06 0.09 0.33 -0.75 4.29 4.02 2owoA1 GLU 88 HB2 0.12 0.09 0.13 -0.04 2.09 2.39 2owoA1 GLU 88 HB3 0.08 0.02 0.09 -0.04 1.99 2.14 2owoA1 GLU 88 HG2 0.08 -0.01 -0.14 -0.04 2.34 2.23 2owoA1 GLU 88 HG3 0.09 -0.01 0.05 -0.04 2.34 2.43 2owoA1 GLU 89 H 0.02 0.10 -0.22 -0.55 8.60 7.96 2owoA1 GLU 89 HA 0.01 0.13 0.49 -0.75 4.29 4.16 2owoA1 GLU 89 HB2 0.01 0.06 0.06 -0.04 2.09 2.19 2owoA1 GLU 89 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 2owoA1 GLU 89 HG2 -0.01 0.02 -0.21 -0.04 2.34 2.09 2owoA1 GLU 89 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.24 2owoA1 SER 90 H -0.05 0.07 -0.12 -0.55 8.46 7.81 2owoA1 SER 90 HA -0.07 0.11 0.41 -0.75 4.49 4.18 2owoA1 SER 90 HB2 -0.21 0.01 0.19 -0.04 3.95 3.90 2owoA1 SER 90 HB3 -0.15 0.12 0.14 -0.04 3.93 4.00 2owoA1 PHE 91 H -0.15 0.38 -0.31 -0.55 8.34 7.71 2owoA1 PHE 91 HA -0.30 0.09 0.41 -0.75 4.62 4.07 2owoA1 PHE 91 HB2 -0.88 0.02 -0.04 -0.04 3.15 2.21 2owoA1 PHE 91 HB3 -0.30 0.11 0.06 -0.04 3.06 2.88 2owoA1 PHE 91 HD2 -0.31 0.03 -0.14 -0.04 7.28 6.83 2owoA1 PHE 91 HE2 -0.38 -0.03 -0.07 -0.04 7.38 6.85 2owoA1 PHE 91 HZ -1.32 0.02 -0.12 -0.04 7.32 5.86 2owoA1 LEU 92 H -0.02 0.46 -0.09 -0.55 8.37 8.17 2owoA1 LEU 92 HA -0.17 -0.02 0.44 -0.75 4.35 3.85 2owoA1 LEU 92 HB2 -0.03 0.11 0.18 -0.04 1.64 1.86 2owoA1 LEU 92 HB3 -0.03 -0.02 0.06 -0.04 1.64 1.61 2owoA1 LEU 92 HG 0.09 0.35 0.16 -0.04 1.64 2.19 2owoA1 LEU 92 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 2owoA1 LEU 92 HD23 0.09 -0.03 0.00 -0.04 0.89 0.91 2owoA1 ALA 93 H -0.11 0.45 -0.33 -0.55 8.40 7.87 2owoA1 ALA 93 HA -0.08 0.04 0.45 -0.75 4.34 4.00 2owoA1 ALA 93 HB3 -0.06 0.05 0.10 -0.04 1.41 1.46 2owoA1 PHE 94 H -0.12 0.39 -0.14 -0.55 8.34 7.92 2owoA1 PHE 94 HA -0.19 0.05 0.37 -0.75 4.62 4.09 2owoA1 PHE 94 HB2 -0.31 0.01 0.07 -0.04 3.15 2.87 2owoA1 PHE 94 HB3 -0.66 0.12 0.17 -0.04 3.06 2.65 2owoA1 PHE 94 HD2 -0.52 -0.03 -0.08 -0.04 7.28 6.61 2owoA1 PHE 94 HE2 -0.19 0.12 -0.20 -0.04 7.38 7.07 2owoA1 PHE 94 HZ 0.14 -0.05 -0.57 -0.04 7.32 6.80 2owoA1 ASN 95 H -0.55 0.61 -0.16 -0.55 8.53 7.88 2owoA1 ASN 95 HA -0.42 0.02 0.35 -0.75 4.76 3.96 2owoA1 ASN 95 HB2 -0.70 -0.02 0.06 -0.04 2.88 2.17 2owoA1 ASN 95 HB3 -0.28 0.10 0.16 -0.04 2.79 2.74 2owoA1 ASN 95 HD21 0.07 -0.03 -0.03 -0.04 7.03 7.00 2owoA1 ASN 95 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 2owoA1 LYS 96 H -0.18 0.54 -0.24 -0.55 8.42 7.99 2owoA1 LYS 96 HA -0.07 -0.03 0.43 -0.75 4.32 3.89 2owoA1 LYS 96 HB2 -0.08 0.09 0.19 -0.04 1.87 2.04 2owoA1 LYS 96 HB3 -0.07 0.11 0.16 -0.04 1.79 1.95 2owoA1 LYS 96 HG2 -0.04 -0.00 -0.03 -0.04 1.46 1.34 2owoA1 LYS 96 HG3 -0.04 -0.05 0.07 -0.04 1.46 1.40 2owoA1 LYS 96 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 2owoA1 LYS 96 HD3 -0.04 0.01 0.00 -0.04 1.68 1.62 2owoA1 LYS 96 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 2owoA1 LYS 96 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2owoA1 ARG 97 H -0.13 0.58 -0.12 -0.55 8.46 8.23 2owoA1 ARG 97 HA -0.06 -0.01 0.38 -0.75 4.34 3.89 2owoA1 ARG 97 HB2 -0.09 0.14 0.19 -0.04 1.90 2.11 2owoA1 ARG 97 HB3 -0.03 0.00 -0.00 -0.04 1.80 1.73 2owoA1 ARG 97 HG2 -0.03 -0.06 0.03 -0.04 1.67 1.57 2owoA1 ARG 97 HG3 -0.04 0.12 0.02 -0.04 1.67 1.73 2owoA1 ARG 97 HD2 0.00 0.02 -0.00 -0.04 3.22 3.20 2owoA1 ARG 97 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.09 2owoA1 VAL 98 H -0.28 0.50 -0.13 -0.55 8.24 7.77 2owoA1 VAL 98 HA -0.09 0.06 0.43 -0.75 4.13 3.77 2owoA1 VAL 98 HB -0.12 0.04 0.10 -0.04 2.12 2.10 2owoA1 VAL 98 HG13 -0.11 -0.03 -0.08 -0.04 0.97 0.71 2owoA1 VAL 98 HG23 -0.53 0.10 0.03 -0.04 0.95 0.51 2owoA1 GLN 99 H -0.09 0.51 -0.14 -0.55 8.47 8.20 2owoA1 GLN 99 HA -0.07 -0.02 0.43 -0.75 4.36 3.94 2owoA1 GLN 99 HB2 -0.05 0.04 0.23 -0.04 2.15 2.33 2owoA1 GLN 99 HB3 -0.04 -0.06 0.01 -0.04 2.02 1.89 2owoA1 GLN 99 HG2 -0.02 0.08 0.09 -0.04 2.40 2.51 2owoA1 GLN 99 HG3 -0.01 -0.11 -0.01 -0.04 2.39 2.22 2owoA1 GLN 99 HE21 -0.01 0.02 0.05 -0.04 6.97 6.98 2owoA1 GLN 99 HE22 0.03 -0.08 0.02 -0.04 7.69 7.62 2owoA1 ASP 100 H -0.05 0.76 0.13 -0.55 8.40 8.68 2owoA1 ASP 100 HA -0.03 -0.07 0.32 -0.75 4.63 4.09 2owoA1 ASP 100 HB2 -0.04 0.06 0.08 -0.04 2.71 2.76 2owoA1 ASP 100 HB3 -0.03 -0.06 0.02 -0.04 2.70 2.59 2owoA1 ARG 101 H -0.05 0.32 -0.57 -0.55 8.46 7.60 2owoA1 ARG 101 HA -0.02 -0.04 0.44 -0.75 4.34 3.96 2owoA1 ARG 101 HB2 -0.03 0.18 0.16 -0.04 1.90 2.18 2owoA1 ARG 101 HB3 -0.03 -0.06 0.19 -0.04 1.80 1.86 2owoA1 ARG 101 HG2 -0.01 -0.03 -0.10 -0.04 1.67 1.49 2owoA1 ARG 101 HG3 -0.01 -0.07 0.03 -0.04 1.67 1.58 2owoA1 ARG 101 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 2owoA1 ARG 101 HD3 0.01 0.06 0.03 -0.04 3.22 3.28 2owoA1 LEU 102 H -0.05 0.39 0.08 -0.55 8.37 8.25 2owoA1 LEU 102 HA -0.04 -0.07 0.32 -0.75 4.35 3.82 2owoA1 LEU 102 HB2 -0.07 0.11 0.09 -0.04 1.64 1.73 2owoA1 LEU 102 HB3 -0.06 -0.24 -0.08 -0.04 1.64 1.21 2owoA1 LEU 102 HG -0.07 0.24 0.14 -0.04 1.64 1.91 2owoA1 LEU 102 HD13 -0.12 -0.04 -0.09 -0.04 0.93 0.64 2owoA1 LEU 102 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.79 2owoA1 LYS 103 H -0.03 0.10 0.12 -0.55 8.42 8.05 2owoA1 LYS 103 HA -0.03 0.25 0.85 -0.75 4.32 4.64 2owoA1 LYS 103 HB2 -0.02 0.11 0.11 -0.04 1.87 2.03 2owoA1 LYS 103 HB3 -0.02 -0.05 0.22 -0.04 1.79 1.89 2owoA1 LYS 103 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 2owoA1 LYS 103 HG3 -0.02 -0.04 -0.12 -0.04 1.46 1.24 2owoA1 LYS 103 HD2 -0.02 0.02 0.03 -0.04 1.69 1.67 2owoA1 LYS 103 HD3 -0.02 0.06 0.03 -0.04 1.68 1.71 2owoA1 LYS 103 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2owoA1 LYS 103 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.85 2owoA1 ASN 104 H -0.03 0.39 0.08 -0.55 8.53 8.42 2owoA1 ASN 104 HA -0.03 0.00 0.34 -0.75 4.76 4.32 2owoA1 ASN 104 HB2 -0.03 0.18 -0.08 -0.04 2.88 2.92 2owoA1 ASN 104 HB3 -0.03 -0.04 0.22 -0.04 2.79 2.90 2owoA1 ASN 104 HD21 -0.02 0.03 0.03 -0.04 7.03 7.03 2owoA1 ASN 104 HD22 -0.02 -0.04 0.08 -0.04 7.74 7.72 2owoA1 ASN 105 H -0.05 0.18 -0.64 -0.55 8.53 7.47 2owoA1 ASN 105 HA -0.06 0.14 0.55 -0.75 4.76 4.65 2owoA1 ASN 105 HB2 -0.07 -0.02 -0.10 -0.04 2.88 2.65 2owoA1 ASN 105 HB3 -0.08 -0.02 0.05 -0.04 2.79 2.69 2owoA1 ASN 105 HD21 -0.04 -0.00 -0.02 -0.04 7.03 6.93 2owoA1 ASN 105 HD22 -0.04 0.24 -0.20 -0.04 7.74 7.69 2owoA1 GLU 106 H -0.05 -0.12 -1.03 -0.55 8.60 6.85 2owoA1 GLU 106 HA -0.06 0.04 0.25 -0.75 4.29 3.76 2owoA1 GLU 106 HB2 -0.05 -0.04 -0.05 -0.04 2.09 1.91 2owoA1 GLU 106 HB3 -0.04 0.00 -0.05 -0.04 1.99 1.86 2owoA1 GLU 106 HG2 -0.04 0.06 -0.07 -0.04 2.34 2.25 2owoA1 GLU 106 HG3 -0.03 0.03 0.00 -0.04 2.34 2.30 2owoA1 LYS 107 H -0.07 0.07 -0.20 -0.55 8.42 7.67 2owoA1 LYS 107 HA -0.09 0.00 0.36 -0.75 4.32 3.84 2owoA1 LYS 107 HB2 -0.06 -0.02 0.11 -0.04 1.87 1.85 2owoA1 LYS 107 HB3 -0.08 0.02 0.19 -0.04 1.79 1.88 2owoA1 LYS 107 HG2 -0.06 -0.02 0.02 -0.04 1.46 1.36 2owoA1 LYS 107 HG3 -0.09 -0.03 -0.10 -0.04 1.46 1.19 2owoA1 LYS 107 HD2 -0.06 0.04 -0.02 -0.04 1.69 1.61 2owoA1 LYS 107 HD3 -0.04 -0.00 0.00 -0.04 1.68 1.59 2owoA1 LYS 107 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 2owoA1 LYS 107 HE3 -0.05 -0.03 -0.06 -0.04 2.99 2.81 2owoA1 VAL 108 H -0.16 0.33 0.46 -0.55 8.24 8.31 2owoA1 VAL 108 HA -0.32 0.07 0.94 -0.75 4.13 4.07 2owoA1 VAL 108 HB -0.32 0.00 0.19 -0.04 2.12 1.95 2owoA1 VAL 108 HG13 -1.12 -0.04 -0.21 -0.04 0.97 -0.44 2owoA1 VAL 108 HG23 -0.24 0.03 -0.15 -0.04 0.95 0.56 2owoA1 THR 109 H -0.33 0.11 0.20 -0.55 8.28 7.72 2owoA1 THR 109 HA -0.24 0.26 0.95 -0.75 4.39 4.61 2owoA1 THR 109 HB -0.15 -0.12 0.13 -0.04 4.32 4.14 2owoA1 THR 109 HG23 -0.04 0.01 -0.15 -0.04 1.22 0.99 2owoA1 TRP 110 H 0.03 0.73 0.33 -0.55 7.97 8.51 2owoA1 TRP 110 HA 0.04 0.27 1.01 -0.75 4.62 5.18 2owoA1 TRP 110 HB2 0.02 -0.08 0.11 -0.04 3.23 3.23 2owoA1 TRP 110 HB3 0.06 0.03 -0.08 -0.04 3.23 3.20 2owoA1 TRP 110 HD1 0.08 -0.03 -0.32 -0.04 7.22 6.91 2owoA1 TRP 110 HE1 0.06 -0.05 -0.18 -0.04 10.20 9.99 2owoA1 TRP 110 HE3 0.16 0.11 -0.46 -0.04 7.59 7.36 2owoA1 TRP 110 HZ2 -0.22 0.00 -0.08 -0.04 7.44 7.10 2owoA1 TRP 110 HZ3 0.21 0.08 -0.28 -0.04 7.13 7.10 2owoA1 TRP 110 HH2 -0.52 0.06 -0.14 -0.04 7.19 6.55 2owoA1 CYS 111 H 0.23 0.79 0.39 -0.55 8.50 9.36 2owoA1 CYS 111 HA 0.04 0.19 0.95 -0.75 4.58 5.01 2owoA1 CYS 111 HB2 0.09 -0.17 0.08 -0.04 2.97 2.94 2owoA1 CYS 111 HB3 0.10 0.07 0.11 -0.04 2.97 3.21 2owoA1 CYS 112 H -0.13 0.86 0.39 -0.55 8.50 9.07 2owoA1 CYS 112 HA -0.09 0.35 1.15 -0.75 4.58 5.22 2owoA1 CYS 112 HB2 -1.17 -0.03 0.04 -0.04 2.97 1.77 2owoA1 CYS 112 HB3 -0.80 0.02 -0.06 -0.04 2.97 2.09 2owoA1 GLU 113 H 0.00 0.54 0.32 -0.55 8.60 8.92 2owoA1 GLU 113 HA 0.09 0.15 0.90 -0.75 4.29 4.68 2owoA1 GLU 113 HB2 0.04 0.00 0.02 -0.04 2.09 2.12 2owoA1 GLU 113 HB3 0.04 0.08 0.10 -0.04 1.99 2.17 2owoA1 GLU 113 HG2 0.05 -0.01 -0.01 -0.04 2.34 2.32 2owoA1 GLU 113 HG3 0.08 -0.05 -0.35 -0.04 2.34 1.98 2owoA1 LEU 114 H 0.08 0.12 0.13 -0.55 8.37 8.15 2owoA1 LEU 114 HA 0.09 0.15 0.60 -0.75 4.35 4.43 2owoA1 LEU 114 HB2 0.05 -0.03 0.02 -0.04 1.64 1.64 2owoA1 LEU 114 HB3 0.10 0.06 -0.03 -0.04 1.64 1.73 2owoA1 LEU 114 HG 0.10 -0.07 -0.00 -0.04 1.64 1.63 2owoA1 LEU 114 HD13 0.17 0.01 -0.04 -0.04 0.93 1.03 2owoA1 LEU 114 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 2owoA1 LYS 115 H -0.00 0.81 0.24 -0.55 8.42 8.92 2owoA1 LYS 115 HA -0.07 0.17 0.75 -0.75 4.32 4.41 2owoA1 LYS 115 HB2 -0.09 -0.06 -0.42 -0.04 1.87 1.26 2owoA1 LYS 115 HB3 -0.07 -0.15 -0.13 -0.04 1.79 1.40 2owoA1 LYS 115 HG2 -0.07 0.10 -0.28 -0.04 1.46 1.17 2owoA1 LYS 115 HG3 -0.12 0.04 -0.15 -0.04 1.46 1.19 2owoA1 LYS 115 HD2 -0.12 -0.05 -0.26 -0.04 1.69 1.22 2owoA1 LYS 115 HD3 -0.08 -0.02 -0.25 -0.04 1.68 1.28 2owoA1 LYS 115 HE2 -0.13 0.02 -0.15 -0.04 2.99 2.68 2owoA1 LYS 115 HE3 -0.11 -0.02 -0.14 -0.04 2.99 2.68 2owoA1 LEU 116 H -0.06 0.22 -0.09 -0.55 8.37 7.89 2owoA1 LEU 116 HA -0.07 0.14 0.46 -0.75 4.35 4.11 2owoA1 LEU 116 HB2 -0.10 -0.01 -0.01 -0.04 1.64 1.47 2owoA1 LEU 116 HB3 -0.41 0.03 -0.15 -0.04 1.64 1.07 2owoA1 LEU 116 HG -0.11 -0.06 -0.16 -0.04 1.64 1.26 2owoA1 LEU 116 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.81 2owoA1 LEU 116 HD23 -1.28 0.03 -0.14 -0.04 0.89 -0.55 2owoA1 ASP 117 H -0.10 0.49 0.10 -0.55 8.40 8.34 2owoA1 ASP 117 HA -0.01 0.19 0.81 -0.75 4.63 4.86 2owoA1 ASP 117 HB2 0.01 -0.07 -0.27 -0.04 2.71 2.34 2owoA1 ASP 117 HB3 0.01 -0.06 0.01 -0.04 2.70 2.62 2owoA1 GLY 118 H 0.03 0.20 -0.24 -0.55 8.43 7.88 2owoA1 GLY 118 HA2 0.07 0.05 0.76 -0.51 4.01 4.38 2owoA1 GLY 118 HA3 0.14 0.27 0.44 -0.51 4.01 4.36 2owoA1 LEU 119 H 0.13 0.53 0.29 -0.55 8.37 8.77 2owoA1 LEU 119 HA 0.06 0.11 0.69 -0.75 4.35 4.46 2owoA1 LEU 119 HB2 0.06 -0.00 0.10 -0.04 1.64 1.76 2owoA1 LEU 119 HB3 0.05 0.05 -0.06 -0.04 1.64 1.64 2owoA1 LEU 119 HG 0.08 0.00 -0.16 -0.04 1.64 1.53 2owoA1 LEU 119 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 2owoA1 LEU 119 HD23 0.07 0.04 -0.20 -0.04 0.89 0.76 2owoA1 ALA 120 H 0.09 0.10 0.15 -0.55 8.40 8.19 2owoA1 ALA 120 HA 0.22 0.21 0.68 -0.75 4.34 4.70 2owoA1 ALA 120 HB3 0.14 -0.01 0.05 -0.04 1.41 1.55 2owoA1 VAL 121 H 0.19 0.71 0.42 -0.55 8.24 9.00 2owoA1 VAL 121 HA 0.08 0.24 0.86 -0.75 4.13 4.56 2owoA1 VAL 121 HB 0.27 -0.01 -0.05 -0.04 2.12 2.28 2owoA1 VAL 121 HG13 -0.01 -0.01 -0.29 -0.04 0.97 0.63 2owoA1 VAL 121 HG23 0.09 -0.01 -0.32 -0.04 0.95 0.67 2owoA1 SER 122 H 0.05 0.65 0.27 -0.55 8.46 8.89 2owoA1 SER 122 HA 0.04 0.26 0.95 -0.75 4.49 4.98 2owoA1 SER 122 HB2 -0.05 0.01 -0.10 -0.04 3.95 3.76 2owoA1 SER 122 HB3 0.05 -0.04 0.05 -0.04 3.93 3.95 2owoA1 ILE 123 H 0.01 0.92 0.32 -0.55 8.25 8.95 2owoA1 ILE 123 HA -0.14 0.23 1.16 -0.75 4.18 4.68 2owoA1 ILE 123 HB -0.10 -0.06 0.12 -0.04 1.89 1.81 2owoA1 ILE 123 HG12 -0.22 -0.03 -0.26 -0.04 1.49 0.95 2owoA1 ILE 123 HG13 -0.10 0.01 -0.24 -0.04 1.21 0.84 2owoA1 ILE 123 HG23 -0.48 0.03 -0.13 -0.04 0.93 0.30 2owoA1 ILE 123 HD13 -0.62 0.01 -0.17 -0.04 0.88 0.06 2owoA1 LEU 124 H -0.17 0.54 0.26 -0.55 8.37 8.46 2owoA1 LEU 124 HA -0.06 0.11 0.81 -0.75 4.35 4.46 2owoA1 LEU 124 HB2 -0.04 -0.02 -0.02 -0.04 1.64 1.52 2owoA1 LEU 124 HB3 -0.10 -0.10 0.17 -0.04 1.64 1.57 2owoA1 LEU 124 HG -0.06 0.03 -0.38 -0.04 1.64 1.19 2owoA1 LEU 124 HD13 -0.01 -0.00 -0.17 -0.04 0.93 0.71 2owoA1 LEU 124 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.73 2owoA1 TYR 125 H 0.04 0.75 0.32 -0.55 8.29 8.85 2owoA1 TYR 125 HA -0.10 0.33 0.78 -0.75 4.56 4.82 2owoA1 TYR 125 HB2 -0.16 0.07 0.15 -0.04 3.06 3.08 2owoA1 TYR 125 HB3 -0.18 -0.12 -0.22 -0.04 2.98 2.42 2owoA1 TYR 125 HD2 -0.14 -0.00 -0.46 -0.04 7.15 6.51 2owoA1 TYR 125 HE2 -0.11 0.04 -0.25 -0.04 6.85 6.48 2owoA1 GLU 126 H -0.01 0.72 0.20 -0.55 8.60 8.96 2owoA1 GLU 126 HA -0.03 0.30 1.06 -0.75 4.29 4.86 2owoA1 GLU 126 HB2 -0.04 0.04 0.14 -0.04 2.09 2.19 2owoA1 GLU 126 HB3 -0.05 0.06 0.00 -0.04 1.99 1.96 2owoA1 GLU 126 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 2owoA1 GLU 126 HG3 -0.04 -0.12 -0.16 -0.04 2.34 1.98 2owoA1 ASN 127 H -0.06 0.63 0.25 -0.55 8.53 8.80 2owoA1 ASN 127 HA -0.10 0.08 0.27 -0.75 4.76 4.26 2owoA1 ASN 127 HB2 -0.06 0.17 -0.05 -0.04 2.88 2.91 2owoA1 ASN 127 HB3 -0.07 -0.03 0.20 -0.04 2.79 2.85 2owoA1 ASN 127 HD21 -0.05 -0.09 0.08 -0.04 7.03 6.92 2owoA1 ASN 127 HD22 -0.06 0.03 0.05 -0.04 7.74 7.72 2owoA1 GLY 128 H -0.13 0.10 -0.49 -0.55 8.43 7.37 2owoA1 GLY 128 HA2 -0.29 -0.07 0.16 -0.51 4.01 3.30 2owoA1 GLY 128 HA3 -0.19 0.15 0.34 -0.51 4.01 3.81 2owoA1 VAL 129 H 0.00 0.61 -0.47 -0.55 8.24 7.83 2owoA1 VAL 129 HA 0.06 0.26 1.12 -0.75 4.13 4.82 2owoA1 VAL 129 HB -0.02 0.03 0.12 -0.04 2.12 2.20 2owoA1 VAL 129 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 2owoA1 VAL 129 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.88 2owoA1 LEU 130 H 0.06 0.71 0.22 -0.55 8.37 8.81 2owoA1 LEU 130 HA -0.61 0.03 0.47 -0.75 4.35 3.49 2owoA1 LEU 130 HB2 -0.09 0.12 0.06 -0.04 1.64 1.70 2owoA1 LEU 130 HB3 -0.13 -0.01 0.15 -0.04 1.64 1.61 2owoA1 LEU 130 HG -0.73 -0.06 -0.12 -0.04 1.64 0.69 2owoA1 LEU 130 HD13 -0.16 0.04 -0.20 -0.04 0.93 0.56 2owoA1 LEU 130 HD23 -0.23 -0.04 -0.38 -0.04 0.89 0.21 2owoA1 VAL 131 H -0.24 0.58 0.46 -0.55 8.24 8.49 2owoA1 VAL 131 HA -0.10 0.19 0.89 -0.75 4.13 4.37 2owoA1 VAL 131 HB -0.10 -0.08 0.07 -0.04 2.12 1.98 2owoA1 VAL 131 HG13 -0.06 -0.05 -0.10 -0.04 0.97 0.72 2owoA1 VAL 131 HG23 -0.07 0.06 -0.04 -0.04 0.95 0.86 2owoA1 SER 132 H -0.17 0.27 0.32 -0.55 8.46 8.34 2owoA1 SER 132 HA -0.09 0.14 0.68 -0.75 4.49 4.47 2owoA1 SER 132 HB2 -0.05 -0.06 0.08 -0.04 3.95 3.88 2owoA1 SER 132 HB3 -0.07 0.11 -0.14 -0.04 3.93 3.79 2owoA1 ALA 133 H -0.05 0.18 0.21 -0.55 8.40 8.19 2owoA1 ALA 133 HA -0.07 0.42 0.89 -0.75 4.34 4.83 2owoA1 ALA 133 HB3 -0.09 0.01 -0.17 -0.04 1.41 1.12 2owoA1 ALA 134 H 0.03 0.58 0.32 -0.55 8.40 8.79 2owoA1 ALA 134 HA 0.04 0.20 1.02 -0.75 4.34 4.84 2owoA1 ALA 134 HB3 0.12 -0.02 -0.16 -0.04 1.41 1.31 2owoA1 THR 135 H 0.05 0.31 0.23 -0.55 8.28 8.33 2owoA1 THR 135 HA 0.07 0.33 0.72 -0.75 4.39 4.75 2owoA1 THR 135 HB 0.04 -0.07 0.24 -0.04 4.32 4.48 2owoA1 THR 135 HG23 0.00 0.05 0.02 -0.04 1.22 1.25 2owoA1 ARG 136 H 0.06 0.15 0.16 -0.55 8.46 8.28 2owoA1 ARG 136 HA 0.08 0.18 0.44 -0.75 4.34 4.28 2owoA1 ARG 136 HB2 0.03 -0.00 0.04 -0.04 1.90 1.92 2owoA1 ARG 136 HB3 0.04 -0.06 0.13 -0.04 1.80 1.87 2owoA1 ARG 136 HG2 0.04 0.10 -0.36 -0.04 1.67 1.41 2owoA1 ARG 136 HG3 0.01 0.06 0.07 -0.04 1.67 1.77 2owoA1 ARG 136 HD2 0.01 0.08 -0.09 -0.04 3.22 3.18 2owoA1 ARG 136 HD3 0.02 0.00 -0.11 -0.04 3.22 3.09 2owoA1 GLY 137 H 0.06 -0.02 -0.02 -0.55 8.43 7.91 2owoA1 GLY 137 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 2owoA1 GLY 137 HA3 0.05 0.42 0.54 -0.51 4.01 4.51 2owoA1 ASP 138 H 0.03 0.31 0.25 -0.55 8.40 8.44 2owoA1 ASP 138 HA 0.01 0.11 0.58 -0.75 4.63 4.58 2owoA1 ASP 138 HB2 -0.01 0.01 0.17 -0.04 2.71 2.84 2owoA1 ASP 138 HB3 0.01 -0.00 0.08 -0.04 2.70 2.74 2owoA1 GLY 139 H 0.09 0.58 -0.62 -0.55 8.43 7.93 2owoA1 GLY 139 HA2 0.06 0.19 0.35 -0.51 4.01 4.09 2owoA1 GLY 139 HA3 0.03 0.13 0.65 -0.51 4.01 4.31 2owoA1 THR 140 H 0.06 -0.02 -0.45 -0.55 8.28 7.32 2owoA1 THR 140 HA 0.10 0.28 0.79 -0.75 4.39 4.81 2owoA1 THR 140 HB 0.00 -0.07 0.06 -0.04 4.32 4.27 2owoA1 THR 140 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 2owoA1 THR 141 H -0.00 0.01 0.09 -0.55 8.28 7.83 2owoA1 THR 141 HA -0.21 0.30 0.99 -0.75 4.39 4.71 2owoA1 THR 141 HB -0.03 -0.05 0.09 -0.04 4.32 4.28 2owoA1 THR 141 HG23 -0.05 0.00 -0.22 -0.04 1.22 0.91 2owoA1 GLY 142 H -0.27 0.76 0.23 -0.55 8.43 8.61 2owoA1 GLY 142 HA2 0.02 0.03 0.73 -0.51 4.01 4.27 2owoA1 GLY 142 HA3 0.08 0.32 0.03 -0.51 4.01 3.93 2owoA1 GLU 143 H 0.00 0.03 0.13 -0.55 8.60 8.22 2owoA1 GLU 143 HA -0.00 0.21 0.72 -0.75 4.29 4.46 2owoA1 GLU 143 HB2 -0.07 -0.05 0.10 -0.04 2.09 2.03 2owoA1 GLU 143 HB3 -0.08 -0.05 0.06 -0.04 1.99 1.88 2owoA1 GLU 143 HG2 -0.05 0.13 -0.05 -0.04 2.34 2.33 2owoA1 GLU 143 HG3 -0.03 0.07 0.06 -0.04 2.34 2.41 2owoA1 ASP 144 H 0.06 0.72 0.31 -0.55 8.40 8.94 2owoA1 ASP 144 HA 0.02 0.17 0.71 -0.75 4.63 4.77 2owoA1 ASP 144 HB2 0.01 0.03 -0.21 -0.04 2.71 2.50 2owoA1 ASP 144 HB3 0.07 -0.08 0.12 -0.04 2.70 2.76 2owoA1 ILE 145 H 0.03 0.66 0.30 -0.55 8.25 8.68 2owoA1 ILE 145 HA 0.17 0.25 0.98 -0.75 4.18 4.82 2owoA1 ILE 145 HB 0.05 -0.01 0.18 -0.04 1.89 2.07 2owoA1 ILE 145 HG12 0.02 0.05 -0.15 -0.04 1.49 1.37 2owoA1 ILE 145 HG13 -0.00 -0.03 -0.30 -0.04 1.21 0.83 2owoA1 ILE 145 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.73 2owoA1 ILE 145 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.68 2owoA1 THR 146 H 0.01 0.13 -0.09 -0.55 8.28 7.78 2owoA1 THR 146 HA -0.06 0.06 0.33 -0.75 4.39 3.97 2owoA1 THR 146 HB -0.05 -0.00 0.10 -0.04 4.32 4.33 2owoA1 THR 146 HG23 -0.08 0.07 -0.15 -0.04 1.22 1.01 2owoA1 SER 147 H -0.01 0.10 -0.16 -0.55 8.46 7.84 2owoA1 SER 147 HA -0.03 0.11 0.32 -0.75 4.49 4.14 2owoA1 SER 147 HB2 -0.01 0.04 0.04 -0.04 3.95 3.97 2owoA1 SER 147 HB3 -0.03 0.03 0.02 -0.04 3.93 3.91 2owoA1 ASN 148 H 0.04 0.11 -0.27 -0.55 8.53 7.86 2owoA1 ASN 148 HA 0.01 0.04 0.43 -0.75 4.76 4.48 2owoA1 ASN 148 HB2 0.04 0.06 0.10 -0.04 2.88 3.04 2owoA1 ASN 148 HB3 0.03 -0.01 -0.00 -0.04 2.79 2.77 2owoA1 ASN 148 HD21 0.15 0.35 -0.12 -0.04 7.03 7.38 2owoA1 ASN 148 HD22 0.07 0.08 0.06 -0.04 7.74 7.91 2owoA1 VAL 149 H -0.02 0.48 -0.12 -0.55 8.24 8.03 2owoA1 VAL 149 HA -0.07 0.01 0.32 -0.75 4.13 3.64 2owoA1 VAL 149 HB -0.09 0.05 0.00 -0.04 2.12 2.04 2owoA1 VAL 149 HG13 -0.19 0.00 -0.21 -0.04 0.97 0.53 2owoA1 VAL 149 HG23 -0.07 -0.01 -0.10 -0.04 0.95 0.73 2owoA1 ARG 150 H -0.05 0.44 -0.32 -0.55 8.46 7.97 2owoA1 ARG 150 HA -0.07 0.08 0.30 -0.75 4.34 3.90 2owoA1 ARG 150 HB2 -0.04 0.12 0.06 -0.04 1.90 1.99 2owoA1 ARG 150 HB3 -0.04 -0.04 -0.02 -0.04 1.80 1.67 2owoA1 ARG 150 HG2 -0.06 0.01 -0.03 -0.04 1.67 1.54 2owoA1 ARG 150 HG3 -0.07 0.09 -0.04 -0.04 1.67 1.61 2owoA1 ARG 150 HD2 -0.05 -0.10 -0.12 -0.04 3.22 2.91 2owoA1 ARG 150 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 2owoA1 THR 151 H -0.03 0.34 -0.51 -0.55 8.28 7.52 2owoA1 THR 151 HA -0.02 0.08 0.52 -0.75 4.39 4.21 2owoA1 THR 151 HB -0.02 -0.08 0.11 -0.04 4.32 4.29 2owoA1 THR 151 HG23 -0.01 0.03 0.00 -0.04 1.22 1.20 2owoA1 ILE 152 H -0.06 0.49 -0.44 -0.55 8.25 7.69 2owoA1 ILE 152 HA -0.05 0.09 0.58 -0.75 4.18 4.05 2owoA1 ILE 152 HB -0.10 0.17 0.12 -0.04 1.89 2.03 2owoA1 ILE 152 HG12 -0.06 0.00 -0.12 -0.04 1.49 1.28 2owoA1 ILE 152 HG13 -0.06 0.12 -0.07 -0.04 1.21 1.16 2owoA1 ILE 152 HG23 -0.07 -0.03 -0.28 -0.04 0.93 0.51 2owoA1 ILE 152 HD13 -0.06 -0.04 -0.12 -0.04 0.88 0.62 2owoA1 ARG 153 H -0.04 0.24 0.21 -0.55 8.46 8.32 2owoA1 ARG 153 HA -0.02 0.11 0.22 -0.75 4.34 3.90 2owoA1 ARG 153 HB2 -0.03 -0.06 0.04 -0.04 1.90 1.81 2owoA1 ARG 153 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 2owoA1 ARG 153 HG2 -0.03 0.05 0.18 -0.04 1.67 1.83 2owoA1 ARG 153 HG3 -0.02 -0.07 0.07 -0.04 1.67 1.61 2owoA1 ARG 153 HD2 -0.01 -0.08 0.04 -0.04 3.22 3.13 2owoA1 ARG 153 HD3 -0.02 0.13 0.04 -0.04 3.22 3.33 2owoA1 ALA 154 H -0.05 0.06 -0.21 -0.55 8.40 7.65 2owoA1 ALA 154 HA 0.01 0.07 0.40 -0.75 4.34 4.07 2owoA1 ALA 154 HB3 -0.03 -0.03 0.11 -0.04 1.41 1.42 2owoA1 ILE 155 H -0.05 0.48 -0.42 -0.55 8.25 7.72 2owoA1 ILE 155 HA 0.00 0.11 0.73 -0.75 4.18 4.26 2owoA1 ILE 155 HB -0.13 0.20 0.07 -0.04 1.89 1.98 2owoA1 ILE 155 HG12 -0.54 -0.03 -0.18 -0.04 1.49 0.69 2owoA1 ILE 155 HG13 -0.17 -0.15 -0.23 -0.04 1.21 0.63 2owoA1 ILE 155 HG23 -0.14 -0.02 -0.27 -0.04 0.93 0.46 2owoA1 ILE 155 HD13 -0.56 -0.01 -0.14 -0.04 0.88 0.13 2owoA1 PRO 156 HA 0.02 0.04 0.45 -0.51 4.44 4.44 2owoA1 PRO 156 HB2 -0.02 0.10 -0.03 -0.04 2.28 2.29 2owoA1 PRO 156 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2owoA1 PRO 156 HG2 -0.02 -0.09 -0.12 -0.04 2.03 1.76 2owoA1 PRO 156 HG3 -0.05 0.07 -0.22 -0.04 2.03 1.78 2owoA1 PRO 156 HD2 0.06 -0.07 0.18 -0.04 3.68 3.81 2owoA1 PRO 156 HD3 0.05 0.38 0.24 -0.04 3.65 4.27 2owoA1 LEU 157 H 0.02 0.13 0.19 -0.55 8.37 8.17 2owoA1 LEU 157 HA 0.02 0.10 0.52 -0.75 4.35 4.24 2owoA1 LEU 157 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 2owoA1 LEU 157 HB3 -0.00 -0.02 0.15 -0.04 1.64 1.72 2owoA1 LEU 157 HG -0.01 0.06 0.08 -0.04 1.64 1.73 2owoA1 LEU 157 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.89 2owoA1 LEU 157 HD23 -0.04 0.03 -0.00 -0.04 0.89 0.84 2owoA1 LYS 158 H 0.03 0.12 -0.23 -0.55 8.42 7.78 2owoA1 LYS 158 HA 0.04 0.30 0.78 -0.75 4.32 4.69 2owoA1 LYS 158 HB2 -0.02 0.13 0.05 -0.04 1.87 1.99 2owoA1 LYS 158 HB3 0.01 0.01 -0.02 -0.04 1.79 1.75 2owoA1 LYS 158 HG2 0.01 0.02 -0.00 -0.04 1.46 1.45 2owoA1 LYS 158 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.37 2owoA1 LYS 158 HD2 0.01 0.05 -0.12 -0.04 1.69 1.59 2owoA1 LYS 158 HD3 0.02 -0.35 -0.26 -0.04 1.68 1.05 2owoA1 LYS 158 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 2owoA1 LYS 158 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2owoA1 LEU 159 H -0.21 0.53 0.27 -0.55 8.37 8.41 2owoA1 LEU 159 HA -0.31 0.23 0.63 -0.75 4.35 4.14 2owoA1 LEU 159 HB2 -0.50 -0.06 0.04 -0.04 1.64 1.07 2owoA1 LEU 159 HB3 -0.52 -0.10 0.12 -0.04 1.64 1.10 2owoA1 LEU 159 HG -0.87 0.06 -0.08 -0.04 1.64 0.72 2owoA1 LEU 159 HD13 -0.99 -0.04 -0.08 -0.04 0.93 -0.22 2owoA1 LEU 159 HD23 -0.63 0.01 -0.19 -0.04 0.89 0.05 2owoA1 HIS 160 H -0.26 0.14 0.29 -0.55 8.41 8.03 2owoA1 HIS 160 HA -0.04 0.25 1.08 -0.75 4.63 5.17 2owoA1 HIS 160 HB2 0.03 -0.08 0.03 -0.04 3.26 3.21 2owoA1 HIS 160 HB3 0.01 0.07 -0.16 -0.04 3.20 3.08 2owoA1 HIS 160 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.93 2owoA1 HIS 160 HE1 0.09 0.11 -0.12 -0.04 7.75 7.79 2owoA1 GLY 161 H 0.50 0.03 0.18 -0.55 8.43 8.60 2owoA1 GLY 161 HA2 0.28 0.04 0.30 -0.51 4.01 4.12 2owoA1 GLY 161 HA3 0.55 0.00 0.37 -0.51 4.01 4.42 2owoA1 GLU 162 H 0.35 0.08 0.11 -0.55 8.60 8.60 2owoA1 GLU 162 HA 0.13 0.20 0.74 -0.75 4.29 4.60 2owoA1 GLU 162 HB2 0.17 -0.01 0.05 -0.04 2.09 2.25 2owoA1 GLU 162 HB3 0.12 -0.03 -0.00 -0.04 1.99 2.04 2owoA1 GLU 162 HG2 0.08 0.07 -0.01 -0.04 2.34 2.44 2owoA1 GLU 162 HG3 0.09 0.00 0.00 -0.04 2.34 2.40 2owoA1 ASN 163 H 0.09 0.14 0.10 -0.55 8.53 8.31 2owoA1 ASN 163 HA 0.06 0.04 0.25 -0.75 4.76 4.36 2owoA1 ASN 163 HB2 0.30 0.16 -0.18 -0.04 2.88 3.12 2owoA1 ASN 163 HB3 0.17 -0.14 0.13 -0.04 2.79 2.90 2owoA1 ASN 163 HD21 0.07 0.01 -0.07 -0.04 7.03 7.00 2owoA1 ASN 163 HD22 0.12 0.04 -0.16 -0.04 7.74 7.69 2owoA1 ILE 164 H -0.15 0.12 -0.37 -0.55 8.25 7.30 2owoA1 ILE 164 HA -0.89 0.08 0.32 -0.75 4.18 2.94 2owoA1 ILE 164 HB -0.29 -0.00 -0.09 -0.04 1.89 1.47 2owoA1 ILE 164 HG12 -1.44 -0.05 -0.24 -0.04 1.49 -0.28 2owoA1 ILE 164 HG13 -0.45 -0.02 -0.51 -0.04 1.21 0.19 2owoA1 ILE 164 HG23 -0.49 0.04 -0.27 -0.04 0.93 0.17 2owoA1 ILE 164 HD13 -0.26 -0.02 -0.38 -0.04 0.88 0.17 2owoA1 PRO 165 HA -0.03 -0.08 0.41 -0.51 4.44 4.23 2owoA1 PRO 165 HB2 -0.00 0.13 -0.20 -0.04 2.28 2.17 2owoA1 PRO 165 HB3 0.04 0.05 -0.48 -0.04 2.02 1.59 2owoA1 PRO 165 HG2 -0.09 -0.00 -0.15 -0.04 2.03 1.74 2owoA1 PRO 165 HG3 0.09 0.02 -0.05 -0.04 2.03 2.04 2owoA1 PRO 165 HD2 -0.44 0.06 0.14 -0.04 3.68 3.41 2owoA1 PRO 165 HD3 0.09 0.18 0.20 -0.04 3.65 4.08 2owoA1 ALA 166 H -0.02 0.14 0.28 -0.55 8.40 8.25 2owoA1 ALA 166 HA -0.05 0.06 0.50 -0.75 4.34 4.10 2owoA1 ALA 166 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 2owoA1 ARG 167 H -0.01 0.39 0.07 -0.55 8.46 8.36 2owoA1 ARG 167 HA -0.02 0.33 0.99 -0.75 4.34 4.89 2owoA1 ARG 167 HB2 0.00 -0.10 0.04 -0.04 1.90 1.80 2owoA1 ARG 167 HB3 0.01 -0.02 -0.11 -0.04 1.80 1.63 2owoA1 ARG 167 HG2 -0.02 0.07 -0.03 -0.04 1.67 1.65 2owoA1 ARG 167 HG3 -0.02 -0.03 -0.40 -0.04 1.67 1.18 2owoA1 ARG 167 HD2 -0.01 0.04 -0.08 -0.04 3.22 3.12 2owoA1 ARG 167 HD3 -0.00 -0.05 -0.09 -0.04 3.22 3.04 2owoA1 LEU 168 H 0.01 0.78 0.23 -0.55 8.37 8.85 2owoA1 LEU 168 HA 0.05 0.19 0.94 -0.75 4.35 4.78 2owoA1 LEU 168 HB2 -0.02 -0.00 -0.13 -0.04 1.64 1.44 2owoA1 LEU 168 HB3 -0.06 0.02 0.06 -0.04 1.64 1.62 2owoA1 LEU 168 HG -0.04 -0.02 -0.45 -0.04 1.64 1.10 2owoA1 LEU 168 HD13 0.15 0.00 -0.04 -0.04 0.93 1.01 2owoA1 LEU 168 HD23 -0.27 -0.00 -0.09 -0.04 0.89 0.48 2owoA1 GLU 169 H 0.07 0.61 0.21 -0.55 8.60 8.94 2owoA1 GLU 169 HA 0.04 0.25 0.85 -0.75 4.29 4.67 2owoA1 GLU 169 HB2 0.05 0.00 0.09 -0.04 2.09 2.19 2owoA1 GLU 169 HB3 0.07 -0.24 0.28 -0.04 1.99 2.06 2owoA1 GLU 169 HG2 0.05 0.06 -0.27 -0.04 2.34 2.13 2owoA1 GLU 169 HG3 0.03 0.04 -0.22 -0.04 2.34 2.15 2owoA1 VAL 170 H 0.07 0.96 0.37 -0.55 8.24 9.09 2owoA1 VAL 170 HA 0.10 0.16 0.93 -0.75 4.13 4.56 2owoA1 VAL 170 HB 0.16 0.01 0.16 -0.04 2.12 2.41 2owoA1 VAL 170 HG13 0.19 0.00 -0.15 -0.04 0.97 0.96 2owoA1 VAL 170 HG23 -0.16 0.02 -0.10 -0.04 0.95 0.68 2owoA1 ARG 171 H 0.11 0.72 0.29 -0.55 8.46 9.03 2owoA1 ARG 171 HA 0.01 0.35 1.15 -0.75 4.34 5.09 2owoA1 ARG 171 HB2 0.01 -0.07 -0.25 -0.04 1.90 1.55 2owoA1 ARG 171 HB3 -0.13 0.01 -0.11 -0.04 1.80 1.53 2owoA1 ARG 171 HG2 0.02 0.04 -0.19 -0.04 1.67 1.50 2owoA1 ARG 171 HG3 0.05 -0.11 -0.59 -0.04 1.67 0.98 2owoA1 ARG 171 HD2 0.12 0.06 -0.56 -0.04 3.22 2.80 2owoA1 ARG 171 HD3 0.11 0.02 -0.21 -0.04 3.22 3.10 2owoA1 GLY 172 H -0.05 0.69 0.39 -0.55 8.43 8.92 2owoA1 GLY 172 HA2 -1.07 -0.05 0.59 -0.51 4.01 2.97 2owoA1 GLY 172 HA3 -0.59 0.18 0.45 -0.51 4.01 3.54 2owoA1 GLU 173 H -0.13 0.51 0.29 -0.55 8.60 8.72 2owoA1 GLU 173 HA 0.22 0.30 1.14 -0.75 4.29 5.20 2owoA1 GLU 173 HB2 0.14 -0.03 0.05 -0.04 2.09 2.20 2owoA1 GLU 173 HB3 0.15 0.01 -0.21 -0.04 1.99 1.89 2owoA1 GLU 173 HG2 0.27 0.04 -0.30 -0.04 2.34 2.31 2owoA1 GLU 173 HG3 0.12 -0.03 -0.16 -0.04 2.34 2.23 2owoA1 VAL 174 H 0.24 0.54 0.32 -0.55 8.24 8.79 2owoA1 VAL 174 HA 0.28 0.30 0.88 -0.75 4.13 4.84 2owoA1 VAL 174 HB 0.15 -0.03 0.08 -0.04 2.12 2.28 2owoA1 VAL 174 HG13 0.04 0.00 -0.15 -0.04 0.97 0.82 2owoA1 VAL 174 HG23 0.20 0.01 -0.12 -0.04 0.95 1.00 2owoA1 PHE 175 H -0.19 0.62 0.30 -0.55 8.34 8.51 2owoA1 PHE 175 HA -0.00 0.05 0.44 -0.75 4.62 4.36 2owoA1 PHE 175 HB2 -0.01 -0.00 -0.05 -0.04 3.15 3.05 2owoA1 PHE 175 HB3 -0.01 0.07 -0.40 -0.04 3.06 2.67 2owoA1 PHE 175 HD2 -0.06 0.04 -0.57 -0.04 7.28 6.66 2owoA1 PHE 175 HE2 -0.35 -0.00 -0.28 -0.04 7.38 6.70 2owoA1 PHE 175 HZ -0.84 0.02 -0.19 -0.04 7.32 6.27 2owoA1 LEU 176 H 0.18 0.20 0.12 -0.55 8.37 8.31 2owoA1 LEU 176 HA -0.05 0.32 0.91 -0.75 4.35 4.79 2owoA1 LEU 176 HB2 0.06 0.00 0.18 -0.04 1.64 1.84 2owoA1 LEU 176 HB3 0.12 -0.01 -0.03 -0.04 1.64 1.68 2owoA1 LEU 176 HG -0.02 0.00 -0.20 -0.04 1.64 1.38 2owoA1 LEU 176 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.78 2owoA1 LEU 176 HD23 0.01 0.04 -0.30 -0.04 0.89 0.60 2owoA1 PRO 177 HA 0.37 0.05 0.66 -0.51 4.44 5.01 2owoA1 PRO 177 HB2 0.19 0.00 0.16 -0.04 2.28 2.59 2owoA1 PRO 177 HB3 0.31 0.07 0.08 -0.04 2.02 2.44 2owoA1 PRO 177 HG2 0.06 -0.20 0.13 -0.04 2.03 1.98 2owoA1 PRO 177 HG3 0.01 0.13 0.09 -0.04 2.03 2.22 2owoA1 PRO 177 HD2 -0.06 0.32 0.31 -0.04 3.68 4.21 2owoA1 PRO 177 HD3 -0.25 0.17 0.08 -0.04 3.65 3.61 2owoA1 GLN 178 H 0.18 0.54 0.32 -0.55 8.47 8.96 2owoA1 GLN 178 HA 0.18 0.03 0.40 -0.75 4.36 4.22 2owoA1 GLN 178 HB2 0.08 0.00 0.05 -0.04 2.15 2.25 2owoA1 GLN 178 HB3 0.09 0.03 0.09 -0.04 2.02 2.19 2owoA1 GLN 178 HG2 0.07 0.05 -0.02 -0.04 2.40 2.45 2owoA1 GLN 178 HG3 0.13 -0.01 -0.12 -0.04 2.39 2.34 2owoA1 GLN 178 HE21 0.27 0.02 -0.01 -0.04 6.97 7.21 2owoA1 GLN 178 HE22 0.22 0.01 -0.01 -0.04 7.69 7.86 2owoA1 ALA 179 H 0.11 0.20 -0.09 -0.55 8.40 8.07 2owoA1 ALA 179 HA 0.08 0.07 0.45 -0.75 4.34 4.18 2owoA1 ALA 179 HB3 0.06 0.03 0.08 -0.04 1.41 1.53 2owoA1 GLY 180 H 0.10 0.19 -0.26 -0.55 8.43 7.92 2owoA1 GLY 180 HA2 0.04 0.09 0.51 -0.51 4.01 4.13 2owoA1 GLY 180 HA3 0.05 0.16 0.31 -0.51 4.01 4.02 2owoA1 PHE 181 H 0.24 0.48 -0.16 -0.55 8.34 8.35 2owoA1 PHE 181 HA 0.02 0.03 0.40 -0.75 4.62 4.31 2owoA1 PHE 181 HB2 0.04 -0.01 -0.00 -0.04 3.15 3.14 2owoA1 PHE 181 HB3 0.05 0.12 0.12 -0.04 3.06 3.30 2owoA1 PHE 181 HD2 0.03 0.02 -0.12 -0.04 7.28 7.18 2owoA1 PHE 181 HE2 0.11 -0.03 -0.27 -0.04 7.38 7.14 2owoA1 PHE 181 HZ 0.08 0.21 -0.54 -0.04 7.32 7.04 2owoA1 GLU 182 H 0.13 0.56 -0.15 -0.55 8.60 8.60 2owoA1 GLU 182 HA -0.22 0.02 0.43 -0.75 4.29 3.77 2owoA1 GLU 182 HB2 0.04 0.08 0.14 -0.04 2.09 2.31 2owoA1 GLU 182 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.95 2owoA1 GLU 182 HG2 0.11 -0.05 -0.00 -0.04 2.34 2.36 2owoA1 GLU 182 HG3 0.19 0.25 0.07 -0.04 2.34 2.81 2owoA1 LYS 183 H 0.01 0.45 -0.22 -0.55 8.42 8.10 2owoA1 LYS 183 HA -0.01 0.00 0.45 -0.75 4.32 4.01 2owoA1 LYS 183 HB2 0.01 0.09 0.18 -0.04 1.87 2.11 2owoA1 LYS 183 HB3 0.01 0.12 0.19 -0.04 1.79 2.07 2owoA1 LYS 183 HG2 0.00 -0.07 0.08 -0.04 1.46 1.44 2owoA1 LYS 183 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 2owoA1 LYS 183 HD2 0.01 0.09 -0.07 -0.04 1.69 1.68 2owoA1 LYS 183 HD3 0.00 -0.06 -0.42 -0.04 1.68 1.16 2owoA1 LYS 183 HE2 0.00 -0.06 -0.00 -0.04 2.99 2.89 2owoA1 LYS 183 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2owoA1 ILE 184 H -0.03 0.48 -0.20 -0.55 8.25 7.95 2owoA1 ILE 184 HA 0.02 0.08 0.47 -0.75 4.18 4.00 2owoA1 ILE 184 HB -0.00 0.07 0.15 -0.04 1.89 2.07 2owoA1 ILE 184 HG12 0.03 0.05 0.07 -0.04 1.49 1.60 2owoA1 ILE 184 HG13 0.01 0.13 0.15 -0.04 1.21 1.45 2owoA1 ILE 184 HG23 0.20 -0.02 -0.09 -0.04 0.93 0.98 2owoA1 ILE 184 HD13 -0.03 -0.05 -0.02 -0.04 0.88 0.74 2owoA1 ASN 185 H -0.17 0.42 -0.19 -0.55 8.53 8.05 2owoA1 ASN 185 HA -0.06 0.02 0.52 -0.75 4.76 4.48 2owoA1 ASN 185 HB2 -0.29 0.10 0.15 -0.04 2.88 2.80 2owoA1 ASN 185 HB3 -0.15 -0.02 -0.01 -0.04 2.79 2.57 2owoA1 ASN 185 HD21 -0.42 0.20 -0.05 -0.04 7.03 6.73 2owoA1 ASN 185 HD22 -0.50 -0.03 -0.05 -0.04 7.74 7.12 2owoA1 GLU 186 H -0.06 0.55 -0.17 -0.55 8.60 8.37 2owoA1 GLU 186 HA -0.04 0.01 0.41 -0.75 4.29 3.92 2owoA1 GLU 186 HB2 -0.03 0.04 0.14 -0.04 2.09 2.19 2owoA1 GLU 186 HB3 -0.02 0.15 0.18 -0.04 1.99 2.25 2owoA1 GLU 186 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.26 2owoA1 GLU 186 HG3 -0.01 -0.00 -0.13 -0.04 2.34 2.15 2owoA1 ASP 187 H -0.02 0.39 -0.35 -0.55 8.40 7.88 2owoA1 ASP 187 HA -0.01 0.02 0.41 -0.75 4.63 4.30 2owoA1 ASP 187 HB2 0.01 0.16 0.11 -0.04 2.71 2.95 2owoA1 ASP 187 HB3 0.01 -0.08 0.01 -0.04 2.70 2.60 2owoA1 ALA 188 H -0.02 0.35 -0.25 -0.55 8.40 7.94 2owoA1 ALA 188 HA -0.02 -0.11 0.31 -0.75 4.34 3.76 2owoA1 ALA 188 HB3 -0.07 0.01 -0.30 -0.04 1.41 1.01 2owoA1 ARG 189 H -0.04 0.47 -0.21 -0.55 8.46 8.13 2owoA1 ARG 189 HA -0.03 0.16 0.39 -0.75 4.34 4.10 2owoA1 ARG 189 HB2 -0.02 -0.05 0.04 -0.04 1.90 1.82 2owoA1 ARG 189 HB3 -0.04 -0.08 0.03 -0.04 1.80 1.67 2owoA1 ARG 189 HG2 -0.03 0.21 0.14 -0.04 1.67 1.94 2owoA1 ARG 189 HG3 -0.02 0.04 -0.05 -0.04 1.67 1.60 2owoA1 ARG 189 HD2 -0.02 -0.06 -0.02 -0.04 3.22 3.08 2owoA1 ARG 189 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2owoA1 ARG 190 H -0.02 0.25 -0.33 -0.55 8.46 7.81 2owoA1 ARG 190 HA -0.01 -0.05 0.43 -0.75 4.34 3.96 2owoA1 ARG 190 HB2 -0.01 0.03 0.13 -0.04 1.90 2.01 2owoA1 ARG 190 HB3 -0.01 0.03 0.19 -0.04 1.80 1.97 2owoA1 ARG 190 HG2 -0.00 -0.02 -0.20 -0.04 1.67 1.41 2owoA1 ARG 190 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.60 2owoA1 ARG 190 HD2 -0.00 -0.06 -0.02 -0.04 3.22 3.10 2owoA1 ARG 190 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2owoA1 THR 191 H -0.01 0.44 -0.10 -0.55 8.28 8.05 2owoA1 THR 191 HA -0.01 0.05 0.57 -0.75 4.39 4.25 2owoA1 THR 191 HB -0.00 -0.17 0.22 -0.04 4.32 4.33 2owoA1 THR 191 HG23 -0.00 0.01 0.05 -0.04 1.22 1.23 2owoA1 GLY 192 H -0.01 0.01 0.14 -0.55 8.43 8.03 2owoA1 GLY 192 HA2 -0.02 0.24 0.71 -0.51 4.01 4.43 2owoA1 GLY 192 HA3 -0.01 -0.10 0.34 -0.51 4.01 3.72 2owoA1 GLY 193 H -0.02 -0.07 -0.14 -0.55 8.43 7.66 2owoA1 GLY 193 HA2 -0.04 -0.10 0.28 -0.51 4.01 3.65 2owoA1 GLY 193 HA3 -0.04 -0.01 0.29 -0.51 4.01 3.74 2owoA1 LYS 194 H -0.11 0.06 0.13 -0.55 8.42 7.94 2owoA1 LYS 194 HA -0.11 0.18 0.76 -0.75 4.32 4.40 2owoA1 LYS 194 HB2 -0.21 -0.05 0.08 -0.04 1.87 1.65 2owoA1 LYS 194 HB3 -0.17 0.04 0.01 -0.04 1.79 1.62 2owoA1 LYS 194 HG2 -0.07 -0.03 -0.00 -0.04 1.46 1.32 2owoA1 LYS 194 HG3 -0.07 0.13 -0.08 -0.04 1.46 1.40 2owoA1 LYS 194 HD2 -0.04 0.03 -0.04 -0.04 1.69 1.60 2owoA1 LYS 194 HD3 -0.06 -0.09 0.05 -0.04 1.68 1.53 2owoA1 LYS 194 HE2 -0.08 -0.00 -0.00 -0.04 2.99 2.87 2owoA1 LYS 194 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2owoA1 VAL 195 H -0.14 0.15 0.10 -0.55 8.24 7.80 2owoA1 VAL 195 HA -0.23 0.11 0.67 -0.75 4.13 3.92 2owoA1 VAL 195 HB -0.08 0.03 0.03 -0.04 2.12 2.06 2owoA1 VAL 195 HG13 -0.08 0.03 -0.06 -0.04 0.97 0.83 2owoA1 VAL 195 HG23 -0.05 -0.01 -0.08 -0.04 0.95 0.77 2owoA1 PHE 196 H -0.01 0.12 0.11 -0.55 8.34 8.00 2owoA1 PHE 196 HA 0.09 0.09 0.57 -0.75 4.62 4.62 2owoA1 PHE 196 HB2 0.15 0.02 0.03 -0.04 3.15 3.31 2owoA1 PHE 196 HB3 0.28 -0.07 0.03 -0.04 3.06 3.25 2owoA1 PHE 196 HD2 0.03 -0.04 -0.03 -0.04 7.28 7.20 2owoA1 PHE 196 HE2 0.03 0.02 -0.05 -0.04 7.38 7.34 2owoA1 PHE 196 HZ 0.03 0.01 -0.06 -0.04 7.32 7.26 2owoA1 ALA 197 H 0.28 0.08 0.16 -0.55 8.40 8.38 2owoA1 ALA 197 HA 0.18 0.14 0.55 -0.75 4.34 4.45 2owoA1 ALA 197 HB3 0.13 0.03 0.13 -0.04 1.41 1.66 2owoA1 ASN 198 H 0.26 0.14 0.10 -0.55 8.53 8.48 2owoA1 ASN 198 HA -0.46 0.19 0.52 -0.75 4.76 4.26 2owoA1 ASN 198 HB2 -0.16 -0.00 0.16 -0.04 2.88 2.85 2owoA1 ASN 198 HB3 -0.02 0.28 -0.09 -0.04 2.79 2.92 2owoA1 ASN 198 HD21 0.05 -0.05 -0.02 -0.04 7.03 6.97 2owoA1 ASN 198 HD22 0.06 0.41 -0.11 -0.04 7.74 8.06 2owoA1 PRO 199 HA -0.12 0.07 0.57 -0.51 4.44 4.45 2owoA1 PRO 199 HB2 -0.05 0.13 0.11 -0.04 2.28 2.43 2owoA1 PRO 199 HB3 -0.23 0.06 0.08 -0.04 2.02 1.89 2owoA1 PRO 199 HG2 -0.17 0.04 0.15 -0.04 2.03 2.01 2owoA1 PRO 199 HG3 -0.27 0.05 0.09 -0.04 2.03 1.86 2owoA1 PRO 199 HD2 -0.43 0.15 0.25 -0.04 3.68 3.61 2owoA1 PRO 199 HD3 -1.47 0.18 0.13 -0.04 3.65 2.46 2owoA1 ARG 200 H -0.08 0.16 -0.06 -0.55 8.46 7.93 2owoA1 ARG 200 HA 0.02 0.17 0.53 -0.75 4.34 4.31 2owoA1 ARG 200 HB2 -0.00 0.11 0.05 -0.04 1.90 2.02 2owoA1 ARG 200 HB3 -0.01 -0.07 0.11 -0.04 1.80 1.79 2owoA1 ARG 200 HG2 0.02 -0.06 -0.37 -0.04 1.67 1.21 2owoA1 ARG 200 HG3 0.02 0.18 -0.07 -0.04 1.67 1.76 2owoA1 ARG 200 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 2owoA1 ARG 200 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 2owoA1 ASN 201 H 0.01 0.13 -0.09 -0.55 8.53 8.03 2owoA1 ASN 201 HA 0.04 0.11 0.47 -0.75 4.76 4.62 2owoA1 ASN 201 HB2 0.09 -0.01 0.07 -0.04 2.88 2.99 2owoA1 ASN 201 HB3 0.09 0.03 0.07 -0.04 2.79 2.93 2owoA1 ASN 201 HD21 0.03 0.06 -0.04 -0.04 7.03 7.04 2owoA1 ASN 201 HD22 0.03 0.00 -0.04 -0.04 7.74 7.70 2owoA1 ALA 202 H 0.02 0.23 -0.37 -0.55 8.40 7.73 2owoA1 ALA 202 HA -0.26 0.07 0.50 -0.75 4.34 3.89 2owoA1 ALA 202 HB3 -0.16 0.01 0.06 -0.04 1.41 1.28 2owoA1 ALA 203 H -0.03 0.58 -0.09 -0.55 8.40 8.31 2owoA1 ALA 203 HA -0.05 0.04 0.31 -0.75 4.34 3.89 2owoA1 ALA 203 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2owoA1 ALA 204 H 0.00 0.47 -0.24 -0.55 8.40 8.09 2owoA1 ALA 204 HA 0.01 0.03 0.34 -0.75 4.34 3.96 2owoA1 ALA 204 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2owoA1 GLY 205 H 0.00 0.50 -0.22 -0.55 8.43 8.16 2owoA1 GLY 205 HA2 0.04 -0.02 0.36 -0.51 4.01 3.89 2owoA1 GLY 205 HA3 0.07 0.05 0.29 -0.51 4.01 3.91 2owoA1 SER 206 H -0.06 0.54 -0.32 -0.55 8.46 8.08 2owoA1 SER 206 HA 0.01 -0.02 0.34 -0.75 4.49 4.06 2owoA1 SER 206 HB2 -0.04 0.16 0.09 -0.04 3.95 4.12 2owoA1 SER 206 HB3 -0.03 -0.00 0.03 -0.04 3.93 3.88 2owoA1 LEU 207 H -0.00 0.39 -0.28 -0.55 8.37 7.93 2owoA1 LEU 207 HA 0.03 0.09 0.54 -0.75 4.35 4.26 2owoA1 LEU 207 HB2 -0.00 0.08 0.07 -0.04 1.64 1.74 2owoA1 LEU 207 HB3 0.00 -0.09 0.06 -0.04 1.64 1.57 2owoA1 LEU 207 HG 0.00 0.09 -0.07 -0.04 1.64 1.62 2owoA1 LEU 207 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 2owoA1 LEU 207 HD23 0.00 0.01 -0.15 -0.04 0.89 0.71 2owoA1 ARG 208 H 0.02 0.42 -0.49 -0.55 8.46 7.85 2owoA1 ARG 208 HA -0.24 0.11 0.75 -0.75 4.34 4.21 2owoA1 ARG 208 HB2 -0.02 0.11 0.08 -0.04 1.90 2.03 2owoA1 ARG 208 HB3 -0.04 -0.08 0.07 -0.04 1.80 1.71 2owoA1 ARG 208 HG2 -0.32 -0.06 0.02 -0.04 1.67 1.28 2owoA1 ARG 208 HG3 -0.19 0.01 -0.11 -0.04 1.67 1.34 2owoA1 ARG 208 HD2 -0.06 -0.01 -0.09 -0.04 3.22 3.02 2owoA1 ARG 208 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.10 2owoA1 GLN 209 H 0.12 0.30 -0.35 -0.55 8.47 8.00 2owoA1 GLN 209 HA 0.15 -0.03 0.45 -0.75 4.36 4.18 2owoA1 GLN 209 HB2 0.09 0.13 0.03 -0.04 2.15 2.35 2owoA1 GLN 209 HB3 0.08 -0.13 -0.03 -0.04 2.02 1.90 2owoA1 GLN 209 HG2 0.08 0.20 0.05 -0.04 2.40 2.68 2owoA1 GLN 209 HG3 0.07 -0.01 -0.01 -0.04 2.39 2.39 2owoA1 GLN 209 HE21 0.11 -0.05 -0.05 -0.04 6.97 6.95 2owoA1 GLN 209 HE22 0.13 0.03 -0.13 -0.04 7.69 7.68 2owoA1 LEU 210 H 0.10 0.07 0.16 -0.55 8.37 8.16 2owoA1 LEU 210 HA -0.27 0.15 0.46 -0.75 4.35 3.93 2owoA1 LEU 210 HB2 0.03 0.01 0.14 -0.04 1.64 1.77 2owoA1 LEU 210 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.58 2owoA1 LEU 210 HG -0.32 0.04 -0.02 -0.04 1.64 1.29 2owoA1 LEU 210 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 2owoA1 LEU 210 HD23 -0.18 -0.00 -0.11 -0.04 0.89 0.56 2owoA1 ASP 211 H 0.02 0.03 -0.03 -0.55 8.40 7.87 2owoA1 ASP 211 HA -0.03 0.25 0.71 -0.75 4.63 4.81 2owoA1 ASP 211 HB2 0.00 0.05 0.08 -0.04 2.71 2.80 2owoA1 ASP 211 HB3 0.02 -0.05 0.16 -0.04 2.70 2.79 2owoA1 PRO 212 HA 0.01 0.09 0.31 -0.51 4.44 4.35 2owoA1 PRO 212 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.21 2owoA1 PRO 212 HB3 -0.01 0.19 -0.07 -0.04 2.02 2.10 2owoA1 PRO 212 HG2 -0.03 0.06 0.03 -0.04 2.03 2.04 2owoA1 PRO 212 HG3 -0.02 0.04 -0.06 -0.04 2.03 1.94 2owoA1 PRO 212 HD2 -0.02 0.07 0.19 -0.04 3.68 3.87 2owoA1 PRO 212 HD3 -0.05 0.47 0.42 -0.04 3.65 4.45 2owoA1 ARG 213 H 0.00 0.11 -0.33 -0.55 8.46 7.70 2owoA1 ARG 213 HA 0.00 0.12 0.35 -0.75 4.34 4.06 2owoA1 ARG 213 HB2 0.01 -0.04 -0.01 -0.04 1.90 1.82 2owoA1 ARG 213 HB3 0.01 0.04 -0.02 -0.04 1.80 1.79 2owoA1 ARG 213 HG2 0.00 0.04 0.01 -0.04 1.67 1.69 2owoA1 ARG 213 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 2owoA1 ARG 213 HD2 0.01 0.01 -0.01 -0.04 3.22 3.20 2owoA1 ARG 213 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 2owoA1 ILE 214 H 0.02 0.36 -0.34 -0.55 8.25 7.74 2owoA1 ILE 214 HA 0.03 0.08 0.50 -0.75 4.18 4.03 2owoA1 ILE 214 HB 0.04 0.14 0.12 -0.04 1.89 2.15 2owoA1 ILE 214 HG12 0.03 0.02 -0.00 -0.04 1.49 1.50 2owoA1 ILE 214 HG13 0.03 -0.08 -0.02 -0.04 1.21 1.10 2owoA1 ILE 214 HG23 0.06 0.00 -0.11 -0.04 0.93 0.83 2owoA1 ILE 214 HD13 0.04 -0.02 0.02 -0.04 0.88 0.88 2owoA1 THR 215 H 0.02 0.18 -0.10 -0.55 8.28 7.83 2owoA1 THR 215 HA 0.01 -0.00 0.41 -0.75 4.39 4.06 2owoA1 THR 215 HB 0.01 0.11 0.15 -0.04 4.32 4.55 2owoA1 THR 215 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.05 2owoA1 ALA 216 H 0.00 0.53 -0.18 -0.55 8.40 8.21 2owoA1 ALA 216 HA -0.01 0.12 0.35 -0.75 4.34 4.04 2owoA1 ALA 216 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 2owoA1 LYS 217 H 0.01 0.28 -0.61 -0.55 8.42 7.55 2owoA1 LYS 217 HA 0.00 0.08 0.61 -0.75 4.32 4.26 2owoA1 LYS 217 HB2 0.02 0.12 0.09 -0.04 1.87 2.06 2owoA1 LYS 217 HB3 0.02 -0.10 0.11 -0.04 1.79 1.78 2owoA1 LYS 217 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 2owoA1 LYS 217 HG3 0.01 0.12 -0.02 -0.04 1.46 1.53 2owoA1 LYS 217 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2owoA1 LYS 217 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 2owoA1 LYS 217 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2owoA1 LYS 217 HE3 0.01 0.06 -0.02 -0.04 2.99 3.01 2owoA1 ARG 218 H -0.01 0.65 -0.23 -0.55 8.46 8.32 2owoA1 ARG 218 HA -0.01 0.06 0.70 -0.75 4.34 4.34 2owoA1 ARG 218 HB2 -0.03 0.11 0.21 -0.04 1.90 2.15 2owoA1 ARG 218 HB3 -0.05 -0.12 0.00 -0.04 1.80 1.59 2owoA1 ARG 218 HG2 0.00 0.21 0.02 -0.04 1.67 1.86 2owoA1 ARG 218 HG3 -0.03 -0.09 0.01 -0.04 1.67 1.52 2owoA1 ARG 218 HD2 -0.14 -0.08 -0.05 -0.04 3.22 2.92 2owoA1 ARG 218 HD3 -0.01 0.06 -0.06 -0.04 3.22 3.18 2owoA1 PRO 219 HA -0.04 0.21 0.50 -0.51 4.44 4.60 2owoA1 PRO 219 HB2 -0.02 -0.07 0.23 -0.04 2.28 2.38 2owoA1 PRO 219 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 2owoA1 PRO 219 HG2 0.01 -0.13 0.07 -0.04 2.03 1.94 2owoA1 PRO 219 HG3 0.01 -0.00 0.16 -0.04 2.03 2.15 2owoA1 PRO 219 HD2 -0.01 0.02 0.23 -0.04 3.68 3.89 2owoA1 PRO 219 HD3 -0.00 0.33 0.17 -0.04 3.65 4.10 2owoA1 LEU 220 H -0.06 0.74 -0.14 -0.55 8.37 8.37 2owoA1 LEU 220 HA -0.13 0.04 0.42 -0.75 4.35 3.93 2owoA1 LEU 220 HB2 -0.06 0.17 0.09 -0.04 1.64 1.80 2owoA1 LEU 220 HB3 -0.08 -0.01 -0.08 -0.04 1.64 1.43 2owoA1 LEU 220 HG -0.03 -0.08 -0.08 -0.04 1.64 1.40 2owoA1 LEU 220 HD13 -0.05 -0.03 -0.18 -0.04 0.93 0.63 2owoA1 LEU 220 HD23 -0.03 0.04 -0.08 -0.04 0.89 0.78 2owoA1 THR 221 H -0.41 0.54 0.42 -0.55 8.28 8.28 2owoA1 THR 221 HA -0.20 0.11 0.76 -0.75 4.39 4.31 2owoA1 THR 221 HB -0.31 0.09 -0.05 -0.04 4.32 4.00 2owoA1 THR 221 HG23 -1.17 0.02 -0.11 -0.04 1.22 -0.08 2owoA1 PHE 222 H -0.24 0.25 0.17 -0.55 8.34 7.97 2owoA1 PHE 222 HA -0.07 0.31 0.96 -0.75 4.62 5.07 2owoA1 PHE 222 HB2 -0.08 0.02 -0.41 -0.04 3.15 2.65 2owoA1 PHE 222 HB3 -0.07 0.02 -0.17 -0.04 3.06 2.80 2owoA1 PHE 222 HD2 0.05 0.02 -0.35 -0.04 7.28 6.96 2owoA1 PHE 222 HE2 0.05 0.01 -0.30 -0.04 7.38 7.09 2owoA1 PHE 222 HZ -0.00 -0.00 -0.33 -0.04 7.32 6.94 2owoA1 PHE 223 H -0.64 0.45 0.21 -0.55 8.34 7.81 2owoA1 PHE 223 HA -0.12 0.23 0.64 -0.75 4.62 4.62 2owoA1 PHE 223 HB2 -0.01 -0.04 -0.01 -0.04 3.15 3.04 2owoA1 PHE 223 HB3 -0.06 0.03 -0.03 -0.04 3.06 2.95 2owoA1 PHE 223 HD2 -0.14 0.04 -0.16 -0.04 7.28 6.98 2owoA1 PHE 223 HE2 -0.04 0.02 -0.17 -0.04 7.38 7.15 2owoA1 PHE 223 HZ 0.13 0.01 -0.04 -0.04 7.32 7.38 2owoA1 CYS 224 H 0.12 0.53 0.27 -0.55 8.50 8.88 2owoA1 CYS 224 HA -0.21 0.09 0.63 -0.75 4.58 4.34 2owoA1 CYS 224 HB2 0.21 -0.05 0.06 -0.04 2.97 3.16 2owoA1 CYS 224 HB3 0.33 -0.00 0.06 -0.04 2.97 3.32 2owoA1 TYR 225 H -0.25 0.52 0.54 -0.55 8.29 8.55 2owoA1 TYR 225 HA 0.08 0.13 0.80 -0.75 4.56 4.81 2owoA1 TYR 225 HB2 0.09 -0.04 0.06 -0.04 3.06 3.13 2owoA1 TYR 225 HB3 0.03 0.00 -0.11 -0.04 2.98 2.86 2owoA1 TYR 225 HD2 0.07 -0.01 -0.33 -0.04 7.15 6.85 2owoA1 TYR 225 HE2 0.07 0.03 -0.33 -0.04 6.85 6.58 2owoA1 GLY 226 H -0.08 0.48 0.40 -0.55 8.43 8.68 2owoA1 GLY 226 HA2 0.33 0.13 0.64 -0.51 4.01 4.60 2owoA1 GLY 226 HA3 0.40 0.04 0.30 -0.51 4.01 4.25 2owoA1 VAL 227 H 0.27 0.22 0.20 -0.55 8.24 8.38 2owoA1 VAL 227 HA 0.24 0.23 1.13 -0.75 4.13 4.98 2owoA1 VAL 227 HB 0.38 -0.05 -0.10 -0.04 2.12 2.31 2owoA1 VAL 227 HG13 0.18 0.00 -0.04 -0.04 0.97 1.07 2owoA1 VAL 227 HG23 0.21 0.05 -0.12 -0.04 0.95 1.05 2owoA1 GLY 228 H 0.13 0.67 0.17 -0.55 8.43 8.86 2owoA1 GLY 228 HA2 0.11 0.22 0.80 -0.51 4.01 4.63 2owoA1 GLY 228 HA3 0.08 -0.08 0.33 -0.51 4.01 3.84 2owoA1 VAL 229 H 0.07 0.06 0.15 -0.55 8.24 7.96 2owoA1 VAL 229 HA 0.06 0.14 0.57 -0.75 4.13 4.14 2owoA1 VAL 229 HB 0.05 -0.05 0.08 -0.04 2.12 2.15 2owoA1 VAL 229 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 2owoA1 VAL 229 HG23 0.04 0.03 -0.08 -0.04 0.95 0.89 2owoA1 LEU 230 H 0.06 0.23 0.16 -0.55 8.37 8.27 2owoA1 LEU 230 HA 0.07 0.28 0.91 -0.75 4.35 4.85 2owoA1 LEU 230 HB2 0.11 0.03 -0.14 -0.04 1.64 1.60 2owoA1 LEU 230 HB3 0.08 -0.02 0.07 -0.04 1.64 1.73 2owoA1 LEU 230 HG 0.07 0.00 -0.29 -0.04 1.64 1.39 2owoA1 LEU 230 HD13 0.12 0.01 -0.01 -0.04 0.93 1.01 2owoA1 LEU 230 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.86 2owoA1 GLU 231 H 0.03 0.69 0.26 -0.55 8.60 9.04 2owoA1 GLU 231 HA 0.03 0.14 0.93 -0.75 4.29 4.63 2owoA1 GLU 231 HB2 0.01 -0.08 0.15 -0.04 2.09 2.13 2owoA1 GLU 231 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 2owoA1 GLU 231 HG2 0.02 0.07 -0.01 -0.04 2.34 2.38 2owoA1 GLU 231 HG3 0.02 -0.08 -0.50 -0.04 2.34 1.74 2owoA1 GLY 232 H 0.03 0.16 0.15 -0.55 8.43 8.22 2owoA1 GLY 232 HA2 0.02 0.08 0.38 -0.51 4.01 3.98 2owoA1 GLY 232 HA3 0.01 -0.03 0.73 -0.51 4.01 4.21 2owoA1 GLY 233 H 0.03 0.07 0.12 -0.55 8.43 8.10 2owoA1 GLY 233 HA2 0.08 0.18 0.24 -0.51 4.01 4.00 2owoA1 GLY 233 HA3 0.10 0.10 0.50 -0.51 4.01 4.20 2owoA1 GLU 234 H 0.16 0.21 0.10 -0.55 8.60 8.53 2owoA1 GLU 234 HA 0.06 0.19 0.73 -0.75 4.29 4.51 2owoA1 GLU 234 HB2 0.08 -0.05 -0.13 -0.04 2.09 1.95 2owoA1 GLU 234 HB3 0.07 -0.00 0.10 -0.04 1.99 2.11 2owoA1 GLU 234 HG2 0.04 -0.04 -0.00 -0.04 2.34 2.29 2owoA1 GLU 234 HG3 0.03 0.00 0.06 -0.04 2.34 2.39 2owoA1 LEU 235 H 0.11 0.12 -0.02 -0.55 8.37 8.04 2owoA1 LEU 235 HA 0.05 0.06 0.40 -0.75 4.35 4.11 2owoA1 LEU 235 HB2 0.09 0.00 0.05 -0.04 1.64 1.74 2owoA1 LEU 235 HB3 0.05 0.08 0.02 -0.04 1.64 1.75 2owoA1 LEU 235 HG 0.25 -0.06 0.06 -0.04 1.64 1.85 2owoA1 LEU 235 HD13 0.29 0.01 -0.02 -0.04 0.93 1.17 2owoA1 LEU 235 HD23 0.20 0.00 0.01 -0.04 0.89 1.06 2owoA1 PRO 236 HA -0.02 0.15 0.57 -0.51 4.44 4.62 2owoA1 PRO 236 HB2 -0.06 -0.21 0.12 -0.04 2.28 2.10 2owoA1 PRO 236 HB3 -0.05 0.11 0.12 -0.04 2.02 2.16 2owoA1 PRO 236 HG2 -0.09 0.06 -0.06 -0.04 2.03 1.89 2owoA1 PRO 236 HG3 -0.10 0.04 -0.08 -0.04 2.03 1.85 2owoA1 PRO 236 HD2 -0.06 0.08 0.13 -0.04 3.68 3.79 2owoA1 PRO 236 HD3 -0.05 0.21 0.14 -0.04 3.65 3.90 2owoA1 ASP 237 H -0.04 0.13 0.16 -0.55 8.40 8.11 2owoA1 ASP 237 HA -0.05 0.22 0.55 -0.75 4.63 4.60 2owoA1 ASP 237 HB2 -0.04 0.12 0.11 -0.04 2.71 2.86 2owoA1 ASP 237 HB3 -0.05 0.01 0.12 -0.04 2.70 2.73 2owoA1 THR 238 H -0.06 0.06 -0.28 -0.55 8.28 7.44 2owoA1 THR 238 HA -0.06 0.23 0.87 -0.75 4.39 4.68 2owoA1 THR 238 HB -0.06 0.07 0.04 -0.04 4.32 4.33 2owoA1 THR 238 HG23 -0.07 0.01 0.07 -0.04 1.22 1.18 2owoA1 HIS 239 H 0.03 0.75 0.34 -0.55 8.41 8.98 2owoA1 HIS 239 HA -0.10 0.12 0.43 -0.75 4.63 4.33 2owoA1 HIS 239 HB2 -0.09 0.14 0.13 -0.04 3.26 3.40 2owoA1 HIS 239 HB3 -0.04 -0.11 0.18 -0.04 3.20 3.19 2owoA1 HIS 239 HD2 0.01 -0.01 0.03 -0.04 6.97 6.96 2owoA1 HIS 239 HE1 0.07 0.02 -0.03 -0.04 7.75 7.76 2owoA1 LEU 240 H -0.00 0.07 -0.07 -0.55 8.37 7.81 2owoA1 LEU 240 HA -0.13 0.15 0.36 -0.75 4.35 3.98 2owoA1 LEU 240 HB2 -0.01 0.04 0.02 -0.04 1.64 1.65 2owoA1 LEU 240 HB3 -0.05 -0.10 0.03 -0.04 1.64 1.48 2owoA1 LEU 240 HG -0.07 0.00 -0.31 -0.04 1.64 1.22 2owoA1 LEU 240 HD13 -0.05 0.02 -0.09 -0.04 0.93 0.77 2owoA1 LEU 240 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 2owoA1 GLY 241 H -0.10 -0.01 -0.30 -0.55 8.43 7.46 2owoA1 GLY 241 HA2 -0.12 0.06 0.30 -0.51 4.01 3.73 2owoA1 GLY 241 HA3 -0.12 0.01 0.25 -0.51 4.01 3.64 2owoA1 ARG 242 H -0.25 0.39 -0.43 -0.55 8.46 7.62 2owoA1 ARG 242 HA -0.28 0.02 0.43 -0.75 4.34 3.76 2owoA1 ARG 242 HB2 -0.44 0.16 0.11 -0.04 1.90 1.69 2owoA1 ARG 242 HB3 -0.51 -0.03 -0.03 -0.04 1.80 1.19 2owoA1 ARG 242 HG2 -0.10 -0.08 0.01 -0.04 1.67 1.46 2owoA1 ARG 242 HG3 -0.14 0.21 -0.01 -0.04 1.67 1.68 2owoA1 ARG 242 HD2 -0.07 -0.04 -0.07 -0.04 3.22 2.99 2owoA1 ARG 242 HD3 -0.03 -0.04 -0.05 -0.04 3.22 3.06 2owoA1 LEU 243 H -0.47 0.44 -0.09 -0.55 8.37 7.71 2owoA1 LEU 243 HA -0.62 0.02 0.38 -0.75 4.35 3.38 2owoA1 LEU 243 HB2 -0.24 0.08 0.12 -0.04 1.64 1.56 2owoA1 LEU 243 HB3 -0.16 -0.02 -0.02 -0.04 1.64 1.41 2owoA1 LEU 243 HG -0.61 0.14 0.01 -0.04 1.64 1.13 2owoA1 LEU 243 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.82 2owoA1 LEU 243 HD23 -0.25 0.00 -0.27 -0.04 0.89 0.34 2owoA1 LEU 244 H -0.23 0.52 -0.27 -0.55 8.37 7.84 2owoA1 LEU 244 HA -0.11 0.04 0.39 -0.75 4.35 3.92 2owoA1 LEU 244 HB2 -0.15 0.13 0.13 -0.04 1.64 1.70 2owoA1 LEU 244 HB3 -0.12 -0.03 -0.02 -0.04 1.64 1.42 2owoA1 LEU 244 HG -0.10 0.05 -0.08 -0.04 1.64 1.47 2owoA1 LEU 244 HD13 -0.07 -0.04 -0.09 -0.04 0.93 0.69 2owoA1 LEU 244 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 2owoA1 GLN 245 H -0.29 0.39 -0.25 -0.55 8.47 7.77 2owoA1 GLN 245 HA -0.44 0.02 0.46 -0.75 4.36 3.64 2owoA1 GLN 245 HB2 -0.31 0.00 0.12 -0.04 2.15 1.92 2owoA1 GLN 245 HB3 -0.33 0.13 0.18 -0.04 2.02 1.95 2owoA1 GLN 245 HG2 -0.40 -0.04 -0.04 -0.04 2.40 1.88 2owoA1 GLN 245 HG3 -1.87 -0.00 -0.17 -0.04 2.39 0.31 2owoA1 GLN 245 HE21 -0.54 -0.04 -0.01 -0.04 6.97 6.34 2owoA1 GLN 245 HE22 -2.62 -0.01 -0.05 -0.04 7.69 4.96 2owoA1 PHE 246 H -0.19 0.62 -0.04 -0.55 8.34 8.17 2owoA1 PHE 246 HA -0.29 -0.01 0.34 -0.75 4.62 3.90 2owoA1 PHE 246 HB2 -0.04 0.14 0.11 -0.04 3.15 3.31 2owoA1 PHE 246 HB3 0.08 -0.02 -0.08 -0.04 3.06 2.99 2owoA1 PHE 246 HD2 -0.01 -0.06 -0.06 -0.04 7.28 7.11 2owoA1 PHE 246 HE2 0.14 0.04 -0.07 -0.04 7.38 7.45 2owoA1 PHE 246 HZ 0.11 -0.02 -0.12 -0.04 7.32 7.24 2owoA1 LYS 247 H -0.01 0.54 -0.29 -0.55 8.42 8.11 2owoA1 LYS 247 HA 0.09 0.35 0.41 -0.75 4.32 4.42 2owoA1 LYS 247 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 2owoA1 LYS 247 HB3 -0.03 0.13 0.11 -0.04 1.79 1.96 2owoA1 LYS 247 HG2 0.04 -0.03 -0.05 -0.04 1.46 1.38 2owoA1 LYS 247 HG3 0.07 0.02 0.10 -0.04 1.46 1.62 2owoA1 LYS 247 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 2owoA1 LYS 247 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 2owoA1 LYS 247 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 2owoA1 LYS 247 HE3 0.07 0.02 0.05 -0.04 2.99 3.09 2owoA1 LYS 248 H -0.16 0.36 -0.36 -0.55 8.42 7.71 2owoA1 LYS 248 HA 0.05 0.04 0.50 -0.75 4.32 4.16 2owoA1 LYS 248 HB2 -0.14 0.04 0.16 -0.04 1.87 1.89 2owoA1 LYS 248 HB3 -0.32 0.10 0.13 -0.04 1.79 1.66 2owoA1 LYS 248 HG2 0.05 -0.06 0.06 -0.04 1.46 1.48 2owoA1 LYS 248 HG3 0.01 -0.01 0.10 -0.04 1.46 1.52 2owoA1 LYS 248 HD2 -0.08 -0.00 0.02 -0.04 1.69 1.59 2owoA1 LYS 248 HD3 -0.14 -0.01 0.02 -0.04 1.68 1.52 2owoA1 LYS 248 HE2 0.03 -0.04 0.03 -0.04 2.99 2.97 2owoA1 LYS 248 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2owoA1 TRP 249 H -0.03 0.44 -0.19 -0.55 7.97 7.64 2owoA1 TRP 249 HA -0.09 -0.20 0.56 -0.75 4.62 4.13 2owoA1 TRP 249 HB2 -0.15 0.18 0.12 -0.04 3.23 3.35 2owoA1 TRP 249 HB3 -0.27 -0.10 0.11 -0.04 3.23 2.94 2owoA1 TRP 249 HD1 -0.32 -0.01 -0.02 -0.04 7.22 6.82 2owoA1 TRP 249 HE1 0.07 -0.04 -0.10 -0.04 10.20 10.10 2owoA1 TRP 249 HE3 0.00 -0.14 -0.06 -0.04 7.59 7.36 2owoA1 TRP 249 HZ2 0.05 -0.07 -0.07 -0.04 7.44 7.31 2owoA1 TRP 249 HZ3 0.02 -0.05 -0.13 -0.04 7.13 6.93 2owoA1 TRP 249 HH2 0.02 0.11 -0.14 -0.04 7.19 7.13 2owoA1 GLY 250 H 0.10 0.34 -0.51 -0.55 8.43 7.81 2owoA1 GLY 250 HA2 0.09 0.03 0.27 -0.51 4.01 3.88 2owoA1 GLY 250 HA3 -0.20 0.12 0.78 -0.51 4.01 4.20 2owoA1 LEU 251 H 0.11 0.31 -0.02 -0.55 8.37 8.23 2owoA1 LEU 251 HA 0.11 0.21 0.58 -0.75 4.35 4.49 2owoA1 LEU 251 HB2 0.20 -0.09 -0.16 -0.04 1.64 1.55 2owoA1 LEU 251 HB3 0.22 0.01 -0.10 -0.04 1.64 1.72 2owoA1 LEU 251 HG -0.05 0.01 -0.15 -0.04 1.64 1.41 2owoA1 LEU 251 HD13 -0.17 -0.04 -0.05 -0.04 0.93 0.63 2owoA1 LEU 251 HD23 0.04 0.02 -0.08 -0.04 0.89 0.82 2owoA1 PRO 252 HA 0.21 0.04 0.56 -0.51 4.44 4.75 2owoA1 PRO 252 HB2 0.17 0.05 0.09 -0.04 2.28 2.55 2owoA1 PRO 252 HB3 0.13 0.07 0.15 -0.04 2.02 2.32 2owoA1 PRO 252 HG2 0.39 -0.18 -0.10 -0.04 2.03 2.09 2owoA1 PRO 252 HG3 0.28 0.03 -0.07 -0.04 2.03 2.23 2owoA1 PRO 252 HD2 0.30 -0.03 0.16 -0.04 3.68 4.07 2owoA1 PRO 252 HD3 0.16 0.50 0.30 -0.04 3.65 4.57 2owoA1 VAL 253 H 0.25 0.27 0.20 -0.55 8.24 8.41 2owoA1 VAL 253 HA 0.12 0.04 0.92 -0.75 4.13 4.45 2owoA1 VAL 253 HB 0.06 0.01 0.05 -0.04 2.12 2.20 2owoA1 VAL 253 HG13 -0.05 0.03 -0.15 -0.04 0.97 0.77 2owoA1 VAL 253 HG23 0.13 0.08 -0.28 -0.04 0.95 0.84 2owoA1 SER 254 H -0.58 0.16 0.17 -0.55 8.46 7.66 2owoA1 SER 254 HA -0.64 0.07 0.44 -0.75 4.49 3.60 2owoA1 SER 254 HB2 -1.27 0.08 0.14 -0.04 3.95 2.86 2owoA1 SER 254 HB3 -0.41 0.04 0.20 -0.04 3.93 3.72 2owoA1 ASP 255 H -0.02 0.16 0.23 -0.55 8.40 8.22 2owoA1 ASP 255 HA -0.00 0.18 0.55 -0.75 4.63 4.61 2owoA1 ASP 255 HB2 0.03 0.01 0.17 -0.04 2.71 2.88 2owoA1 ASP 255 HB3 0.05 0.06 0.15 -0.04 2.70 2.92 2owoA1 ARG 256 H -0.03 -0.05 -0.41 -0.55 8.46 7.42 2owoA1 ARG 256 HA 0.07 0.22 0.67 -0.75 4.34 4.56 2owoA1 ARG 256 HB2 0.05 -0.07 0.03 -0.04 1.90 1.87 2owoA1 ARG 256 HB3 0.13 -0.01 0.01 -0.04 1.80 1.89 2owoA1 ARG 256 HG2 0.03 0.04 -0.03 -0.04 1.67 1.67 2owoA1 ARG 256 HG3 0.04 -0.04 -0.12 -0.04 1.67 1.52 2owoA1 ARG 256 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.19 2owoA1 ARG 256 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 2owoA1 VAL 257 H -0.00 0.21 -0.25 -0.55 8.24 7.65 2owoA1 VAL 257 HA 0.03 0.17 0.52 -0.75 4.13 4.09 2owoA1 VAL 257 HB -0.02 0.02 0.05 -0.04 2.12 2.13 2owoA1 VAL 257 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 2owoA1 VAL 257 HG23 -0.03 0.02 0.09 -0.04 0.95 0.98 2owoA1 THR 258 H -0.15 0.55 0.44 -0.55 8.28 8.57 2owoA1 THR 258 HA -0.02 0.22 1.02 -0.75 4.39 4.85 2owoA1 THR 258 HB -0.36 -0.11 -0.04 -0.04 4.32 3.77 2owoA1 THR 258 HG23 0.04 0.00 0.08 -0.04 1.22 1.29 2owoA1 LEU 259 H -0.02 0.23 0.21 -0.55 8.37 8.24 2owoA1 LEU 259 HA -0.00 0.34 1.11 -0.75 4.35 5.04 2owoA1 LEU 259 HB2 -0.01 -0.00 0.06 -0.04 1.64 1.64 2owoA1 LEU 259 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.58 2owoA1 LEU 259 HG -0.01 0.00 -0.06 -0.04 1.64 1.53 2owoA1 LEU 259 HD13 0.00 0.02 -0.04 -0.04 0.93 0.88 2owoA1 LEU 259 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.76 2owoA1 CYS 260 H 0.09 0.79 0.36 -0.55 8.50 9.19 2owoA1 CYS 260 HA 0.07 0.14 0.94 -0.75 4.58 4.97 2owoA1 CYS 260 HB2 0.20 0.02 0.04 -0.04 2.97 3.19 2owoA1 CYS 260 HB3 0.14 -0.12 -0.03 -0.04 2.97 2.91 2owoA1 GLU 261 H 0.09 0.13 0.19 -0.55 8.60 8.46 2owoA1 GLU 261 HA 0.04 0.17 0.71 -0.75 4.29 4.46 2owoA1 GLU 261 HB2 0.05 -0.04 0.04 -0.04 2.09 2.11 2owoA1 GLU 261 HB3 0.02 0.06 0.10 -0.04 1.99 2.13 2owoA1 GLU 261 HG2 0.04 -0.02 0.06 -0.04 2.34 2.38 2owoA1 GLU 261 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 2owoA1 SER 262 H 0.16 -0.01 0.08 -0.55 8.46 8.14 2owoA1 SER 262 HA 0.23 0.38 0.89 -0.75 4.49 5.24 2owoA1 SER 262 HB2 0.12 -0.06 0.19 -0.04 3.95 4.15 2owoA1 SER 262 HB3 0.09 0.18 -0.06 -0.04 3.93 4.10 2owoA1 ALA 263 H 0.20 0.27 0.16 -0.55 8.40 8.48 2owoA1 ALA 263 HA 0.22 0.14 0.44 -0.75 4.34 4.39 2owoA1 ALA 263 HB3 0.24 0.05 0.07 -0.04 1.41 1.73 2owoA1 GLU 264 H 0.10 0.11 -0.09 -0.55 8.60 8.18 2owoA1 GLU 264 HA 0.07 0.12 0.42 -0.75 4.29 4.15 2owoA1 GLU 264 HB2 0.07 0.02 0.09 -0.04 2.09 2.23 2owoA1 GLU 264 HB3 0.07 0.01 -0.01 -0.04 1.99 2.02 2owoA1 GLU 264 HG2 0.07 -0.01 -0.00 -0.04 2.34 2.35 2owoA1 GLU 264 HG3 0.06 0.02 0.03 -0.04 2.34 2.42 2owoA1 GLU 265 H 0.09 0.04 -0.40 -0.55 8.60 7.79 2owoA1 GLU 265 HA 0.08 0.14 0.43 -0.75 4.29 4.18 2owoA1 GLU 265 HB2 0.11 0.05 0.13 -0.04 2.09 2.34 2owoA1 GLU 265 HB3 0.08 0.12 0.07 -0.04 1.99 2.22 2owoA1 GLU 265 HG2 0.07 0.09 0.02 -0.04 2.34 2.48 2owoA1 GLU 265 HG3 0.08 -0.11 0.08 -0.04 2.34 2.36 2owoA1 VAL 266 H 0.02 0.30 -0.22 -0.55 8.24 7.79 2owoA1 VAL 266 HA -0.04 0.08 0.34 -0.75 4.13 3.77 2owoA1 VAL 266 HB -0.42 0.09 0.13 -0.04 2.12 1.88 2owoA1 VAL 266 HG13 -0.72 0.00 -0.21 -0.04 0.97 0.00 2owoA1 VAL 266 HG23 -0.19 0.04 -0.05 -0.04 0.95 0.71 2owoA1 LEU 267 H -0.08 0.54 -0.14 -0.55 8.37 8.13 2owoA1 LEU 267 HA -0.12 0.01 0.36 -0.75 4.35 3.84 2owoA1 LEU 267 HB2 0.03 0.08 0.18 -0.04 1.64 1.89 2owoA1 LEU 267 HB3 0.10 0.01 -0.04 -0.04 1.64 1.67 2owoA1 LEU 267 HG 0.06 -0.03 0.01 -0.04 1.64 1.65 2owoA1 LEU 267 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 2owoA1 LEU 267 HD23 -0.15 0.05 -0.01 -0.04 0.89 0.74 2owoA1 ALA 268 H 0.08 0.43 -0.34 -0.55 8.40 8.01 2owoA1 ALA 268 HA 0.16 0.02 0.40 -0.75 4.34 4.16 2owoA1 ALA 268 HB3 0.09 0.04 0.10 -0.04 1.41 1.59 2owoA1 PHE 269 H 0.19 0.43 -0.30 -0.55 8.34 8.10 2owoA1 PHE 269 HA 0.00 0.03 0.40 -0.75 4.62 4.30 2owoA1 PHE 269 HB2 0.00 0.01 0.06 -0.04 3.15 3.19 2owoA1 PHE 269 HB3 -0.03 0.15 0.15 -0.04 3.06 3.29 2owoA1 PHE 269 HD2 -0.01 0.01 -0.16 -0.04 7.28 7.08 2owoA1 PHE 269 HE2 -0.01 0.12 -0.16 -0.04 7.38 7.30 2owoA1 PHE 269 HZ -0.00 -0.01 -0.28 -0.04 7.32 6.98 2owoA1 TYR 270 H 0.12 0.50 -0.17 -0.55 8.29 8.19 2owoA1 TYR 270 HA -0.21 0.02 0.33 -0.75 4.56 3.96 2owoA1 TYR 270 HB2 -0.48 -0.01 0.02 -0.04 3.06 2.55 2owoA1 TYR 270 HB3 -0.50 0.14 0.16 -0.04 2.98 2.74 2owoA1 TYR 270 HD2 -1.06 0.00 -0.10 -0.04 7.15 5.95 2owoA1 TYR 270 HE2 -0.57 0.08 -0.22 -0.04 6.85 6.09 2owoA1 HIS 271 H -0.06 0.52 -0.12 -0.55 8.41 8.20 2owoA1 HIS 271 HA -0.19 0.04 0.46 -0.75 4.63 4.19 2owoA1 HIS 271 HB2 0.00 0.09 0.10 -0.04 3.26 3.42 2owoA1 HIS 271 HB3 -0.04 -0.01 0.02 -0.04 3.20 3.12 2owoA1 HIS 271 HD2 0.04 0.02 -0.01 -0.04 6.97 6.98 2owoA1 HIS 271 HE1 0.09 -0.09 -0.02 -0.04 7.75 7.68 2owoA1 LYS 272 H -0.07 0.41 -0.36 -0.55 8.42 7.84 2owoA1 LYS 272 HA -0.09 0.03 0.46 -0.75 4.32 3.96 2owoA1 LYS 272 HB2 -0.06 0.06 0.12 -0.04 1.87 1.95 2owoA1 LYS 272 HB3 -0.24 0.12 0.20 -0.04 1.79 1.83 2owoA1 LYS 272 HG2 -0.08 -0.01 -0.03 -0.04 1.46 1.30 2owoA1 LYS 272 HG3 -0.17 -0.01 -0.21 -0.04 1.46 1.03 2owoA1 LYS 272 HD2 -0.08 -0.03 0.08 -0.04 1.69 1.61 2owoA1 LYS 272 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 2owoA1 LYS 272 HE2 -0.07 -0.00 -0.05 -0.04 2.99 2.83 2owoA1 LYS 272 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2owoA1 VAL 273 H -0.39 0.65 -0.04 -0.55 8.24 7.91 2owoA1 VAL 273 HA -0.26 0.01 0.36 -0.75 4.13 3.49 2owoA1 VAL 273 HB -0.22 0.10 0.06 -0.04 2.12 2.02 2owoA1 VAL 273 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.72 2owoA1 VAL 273 HG23 -0.74 0.03 -0.04 -0.04 0.95 0.16 2owoA1 GLU 274 H -0.33 0.46 -0.32 -0.55 8.60 7.86 2owoA1 GLU 274 HA -0.97 0.00 0.39 -0.75 4.29 2.96 2owoA1 GLU 274 HB2 -0.71 0.03 0.09 -0.04 2.09 1.46 2owoA1 GLU 274 HB3 -0.31 0.09 0.14 -0.04 1.99 1.87 2owoA1 GLU 274 HG2 -0.30 0.02 -0.14 -0.04 2.34 1.87 2owoA1 GLU 274 HG3 -0.66 -0.03 0.07 -0.04 2.34 1.68 2owoA1 GLU 275 H -0.21 0.38 -0.42 -0.55 8.60 7.80 2owoA1 GLU 275 HA -0.16 0.06 0.59 -0.75 4.29 4.02 2owoA1 GLU 275 HB2 -0.11 0.19 0.21 -0.04 2.09 2.33 2owoA1 GLU 275 HB3 -0.11 0.01 0.04 -0.04 1.99 1.89 2owoA1 GLU 275 HG2 -0.08 -0.03 0.05 -0.04 2.34 2.24 2owoA1 GLU 275 HG3 -0.09 -0.03 0.05 -0.04 2.34 2.23 2owoA1 ASP 276 H -0.18 0.39 -0.05 -0.55 8.40 8.02 2owoA1 ASP 276 HA -0.12 0.13 0.73 -0.75 4.63 4.62 2owoA1 ASP 276 HB2 -0.14 0.03 0.01 -0.04 2.71 2.56 2owoA1 ASP 276 HB3 -0.11 -0.06 0.09 -0.04 2.70 2.58 2owoA1 ARG 277 H -0.23 0.28 -0.44 -0.55 8.46 7.51 2owoA1 ARG 277 HA -0.19 -0.04 0.35 -0.75 4.34 3.71 2owoA1 ARG 277 HB2 -0.39 0.13 0.14 -0.04 1.90 1.74 2owoA1 ARG 277 HB3 -0.25 0.06 0.05 -0.04 1.80 1.62 2owoA1 ARG 277 HG2 -0.16 -0.05 -0.08 -0.04 1.67 1.34 2owoA1 ARG 277 HG3 -0.16 -0.07 0.05 -0.04 1.67 1.44 2owoA1 ARG 277 HD2 -0.65 -0.03 -0.01 -0.04 3.22 2.49 2owoA1 ARG 277 HD3 -0.31 0.03 0.02 -0.04 3.22 2.91 2owoA1 PRO 278 HA -0.10 0.06 0.55 -0.51 4.44 4.44 2owoA1 PRO 278 HB2 -0.07 0.01 0.03 -0.04 2.28 2.20 2owoA1 PRO 278 HB3 -0.08 -0.01 0.08 -0.04 2.02 1.97 2owoA1 PRO 278 HG2 -0.10 0.05 -0.04 -0.04 2.03 1.90 2owoA1 PRO 278 HG3 -0.10 0.03 0.03 -0.04 2.03 1.95 2owoA1 PRO 278 HD2 -0.16 0.13 -0.45 -0.04 3.68 3.17 2owoA1 PRO 278 HD3 -0.15 0.11 0.00 -0.04 3.65 3.56 2owoA1 THR 279 H -0.13 0.69 -0.23 -0.55 8.28 8.07 2owoA1 THR 279 HA -0.08 0.13 0.76 -0.75 4.39 4.44 2owoA1 THR 279 HB -0.06 -0.05 0.13 -0.04 4.32 4.30 2owoA1 THR 279 HG23 -0.07 -0.01 -0.01 -0.04 1.22 1.09 2owoA1 LEU 280 H -0.21 0.35 -0.20 -0.55 8.37 7.77 2owoA1 LEU 280 HA -0.29 0.05 0.36 -0.75 4.35 3.73 2owoA1 LEU 280 HB2 -0.54 0.16 0.18 -0.04 1.64 1.40 2owoA1 LEU 280 HB3 -1.28 -0.09 0.02 -0.04 1.64 0.24 2owoA1 LEU 280 HG -0.24 0.16 0.04 -0.04 1.64 1.56 2owoA1 LEU 280 HD13 -0.17 -0.01 -0.02 -0.04 0.93 0.68 2owoA1 LEU 280 HD23 -0.17 -0.03 -0.09 -0.04 0.89 0.56 2owoA1 GLY 281 H -0.19 0.20 -0.17 -0.55 8.43 7.72 2owoA1 GLY 281 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.79 2owoA1 GLY 281 HA3 0.01 0.21 0.72 -0.51 4.01 4.43 2owoA1 PHE 282 H -0.53 0.26 -0.20 -0.55 8.34 7.32 2owoA1 PHE 282 HA 0.08 -0.03 0.66 -0.75 4.62 4.57 2owoA1 PHE 282 HB2 0.05 0.02 0.01 -0.04 3.15 3.19 2owoA1 PHE 282 HB3 0.29 0.03 -0.09 -0.04 3.06 3.25 2owoA1 PHE 282 HD2 0.06 0.08 -0.38 -0.04 7.28 7.00 2owoA1 PHE 282 HE2 0.13 -0.01 -0.11 -0.04 7.38 7.35 2owoA1 PHE 282 HZ 0.14 -0.07 -0.06 -0.04 7.32 7.29 2owoA1 ASP 283 H 0.19 0.15 0.15 -0.55 8.40 8.35 2owoA1 ASP 283 HA 0.03 0.21 0.84 -0.75 4.63 4.95 2owoA1 ASP 283 HB2 0.03 0.02 0.15 -0.04 2.71 2.88 2owoA1 ASP 283 HB3 0.02 0.09 0.06 -0.04 2.70 2.83 2owoA1 ILE 284 H 0.04 0.36 0.29 -0.55 8.25 8.40 2owoA1 ILE 284 HA 0.04 0.14 0.72 -0.75 4.18 4.33 2owoA1 ILE 284 HB 0.09 0.01 0.09 -0.04 1.89 2.03 2owoA1 ILE 284 HG12 0.03 0.03 0.03 -0.04 1.49 1.53 2owoA1 ILE 284 HG13 0.17 -0.01 -0.20 -0.04 1.21 1.14 2owoA1 ILE 284 HG23 0.18 -0.02 -0.35 -0.04 0.93 0.70 2owoA1 ILE 284 HD13 0.11 0.02 -0.07 -0.04 0.88 0.90 2owoA1 ASP 285 H 0.02 0.48 0.19 -0.55 8.40 8.54 2owoA1 ASP 285 HA 0.13 0.21 0.93 -0.75 4.63 5.14 2owoA1 ASP 285 HB2 0.05 0.02 0.10 -0.04 2.71 2.83 2owoA1 ASP 285 HB3 0.03 0.01 -0.09 -0.04 2.70 2.62 2owoA1 GLY 286 H 0.01 0.18 0.14 -0.55 8.43 8.21 2owoA1 GLY 286 HA2 -1.42 0.06 0.29 -0.51 4.01 2.43 2owoA1 GLY 286 HA3 -0.41 0.16 0.60 -0.51 4.01 3.85 2owoA1 VAL 287 H -0.25 0.57 0.25 -0.55 8.24 8.27 2owoA1 VAL 287 HA -0.01 0.08 0.98 -0.75 4.13 4.43 2owoA1 VAL 287 HB 0.24 0.16 0.03 -0.04 2.12 2.52 2owoA1 VAL 287 HG13 -0.02 -0.02 -0.22 -0.04 0.97 0.68 2owoA1 VAL 287 HG23 0.08 -0.01 -0.11 -0.04 0.95 0.87 2owoA1 VAL 288 H 0.01 0.58 0.12 -0.55 8.24 8.40 2owoA1 VAL 288 HA -0.08 0.24 1.10 -0.75 4.13 4.64 2owoA1 VAL 288 HB -0.04 -0.03 0.03 -0.04 2.12 2.04 2owoA1 VAL 288 HG13 -0.10 0.02 -0.24 -0.04 0.97 0.60 2owoA1 VAL 288 HG23 -0.13 -0.01 -0.22 -0.04 0.95 0.55 2owoA1 ILE 289 H -0.05 0.59 0.31 -0.55 8.25 8.54 2owoA1 ILE 289 HA 0.06 0.20 0.91 -0.75 4.18 4.60 2owoA1 ILE 289 HB 0.04 -0.04 0.09 -0.04 1.89 1.93 2owoA1 ILE 289 HG12 0.01 0.05 -0.13 -0.04 1.49 1.38 2owoA1 ILE 289 HG13 -0.16 -0.06 -0.12 -0.04 1.21 0.83 2owoA1 ILE 289 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.65 2owoA1 ILE 289 HD13 -0.02 0.02 -0.34 -0.04 0.88 0.50 2owoA1 LYS 290 H 0.27 0.59 0.32 -0.55 8.42 9.05 2owoA1 LYS 290 HA 0.49 0.31 1.08 -0.75 4.32 5.45 2owoA1 LYS 290 HB2 0.53 0.08 0.07 -0.04 1.87 2.52 2owoA1 LYS 290 HB3 0.16 -0.05 -0.23 -0.04 1.79 1.63 2owoA1 LYS 290 HG2 0.08 0.16 0.06 -0.04 1.46 1.72 2owoA1 LYS 290 HG3 0.02 -0.02 -0.27 -0.04 1.46 1.15 2owoA1 LYS 290 HD2 -0.95 -0.05 -0.09 -0.04 1.69 0.56 2owoA1 LYS 290 HD3 -0.13 0.03 -0.08 -0.04 1.68 1.46 2owoA1 LYS 290 HE2 0.01 -0.04 -0.20 -0.04 2.99 2.72 2owoA1 LYS 290 HE3 0.00 0.02 -0.15 -0.04 2.99 2.82 2owoA1 VAL 291 H 0.54 0.63 0.31 -0.55 8.24 9.17 2owoA1 VAL 291 HA -0.26 0.06 0.58 -0.75 4.13 3.76 2owoA1 VAL 291 HB 0.05 0.03 0.19 -0.04 2.12 2.35 2owoA1 VAL 291 HG13 -0.24 -0.04 -0.01 -0.04 0.97 0.64 2owoA1 VAL 291 HG23 0.04 0.05 0.07 -0.04 0.95 1.07 2owoA1 ASN 292 H -0.15 0.68 0.47 -0.55 8.53 8.98 2owoA1 ASN 292 HA 0.01 0.10 0.48 -0.75 4.76 4.59 2owoA1 ASN 292 HB2 -0.02 0.07 -0.03 -0.04 2.88 2.86 2owoA1 ASN 292 HB3 -0.09 0.00 0.10 -0.04 2.79 2.77 2owoA1 ASN 292 HD21 -0.04 -0.10 0.00 -0.04 7.03 6.85 2owoA1 ASN 292 HD22 -0.06 0.10 -0.05 -0.04 7.74 7.70 2owoA1 SER 293 H -0.16 0.09 0.01 -0.55 8.46 7.85 2owoA1 SER 293 HA -0.11 0.19 0.73 -0.75 4.49 4.55 2owoA1 SER 293 HB2 -0.12 0.08 0.17 -0.04 3.95 4.04 2owoA1 SER 293 HB3 -0.16 0.02 0.22 -0.04 3.93 3.97 2owoA1 LEU 294 H -0.12 0.88 0.45 -0.55 8.37 9.04 2owoA1 LEU 294 HA -0.30 0.12 0.47 -0.75 4.35 3.89 2owoA1 LEU 294 HB2 -0.09 -0.02 0.22 -0.04 1.64 1.71 2owoA1 LEU 294 HB3 -0.11 0.02 0.02 -0.04 1.64 1.53 2owoA1 LEU 294 HG -0.05 0.07 -0.05 -0.04 1.64 1.57 2owoA1 LEU 294 HD13 -0.13 0.00 -0.01 -0.04 0.93 0.75 2owoA1 LEU 294 HD23 -0.06 0.02 -0.31 -0.04 0.89 0.49 2owoA1 ALA 295 H -0.12 0.06 -0.10 -0.55 8.40 7.70 2owoA1 ALA 295 HA -0.09 0.16 0.47 -0.75 4.34 4.13 2owoA1 ALA 295 HB3 -0.07 0.01 0.09 -0.04 1.41 1.39 2owoA1 GLN 296 H -0.14 0.06 -0.07 -0.55 8.47 7.78 2owoA1 GLN 296 HA -0.10 0.07 0.40 -0.75 4.36 3.98 2owoA1 GLN 296 HB2 -0.17 0.06 0.05 -0.04 2.15 2.05 2owoA1 GLN 296 HB3 -0.13 0.06 0.06 -0.04 2.02 1.97 2owoA1 GLN 296 HG2 -0.11 0.03 0.06 -0.04 2.40 2.35 2owoA1 GLN 296 HG3 -0.13 -0.14 0.13 -0.04 2.39 2.20 2owoA1 GLN 296 HE21 -0.15 0.32 -0.12 -0.04 6.97 6.98 2owoA1 GLN 296 HE22 -0.11 -0.08 0.03 -0.04 7.69 7.49 2owoA1 GLN 297 H -0.28 0.34 -0.47 -0.55 8.47 7.52 2owoA1 GLN 297 HA -0.57 -0.03 0.38 -0.75 4.36 3.40 2owoA1 GLN 297 HB2 -0.67 0.19 0.12 -0.04 2.15 1.75 2owoA1 GLN 297 HB3 -0.53 0.26 0.18 -0.04 2.02 1.89 2owoA1 GLN 297 HG2 -1.27 0.02 -0.10 -0.04 2.40 1.00 2owoA1 GLN 297 HG3 -3.83 -0.09 0.05 -0.04 2.39 -1.53 2owoA1 GLN 297 HE21 -0.69 -0.05 -0.05 -0.04 6.97 6.14 2owoA1 GLN 297 HE22 -0.87 0.12 -0.05 -0.04 7.69 6.85 2owoA1 GLU 298 H -0.19 0.42 -0.26 -0.55 8.60 8.03 2owoA1 GLU 298 HA -0.02 0.03 0.53 -0.75 4.29 4.07 2owoA1 GLU 298 HB2 -0.06 0.11 0.23 -0.04 2.09 2.33 2owoA1 GLU 298 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.94 2owoA1 GLU 298 HG2 0.04 -0.02 0.06 -0.04 2.34 2.37 2owoA1 GLU 298 HG3 -0.07 0.03 0.04 -0.04 2.34 2.30 2owoA1 GLN 299 H -0.07 0.28 -0.17 -0.55 8.47 7.96 2owoA1 GLN 299 HA -0.00 0.04 0.45 -0.75 4.36 4.10 2owoA1 GLN 299 HB2 -0.04 0.07 0.15 -0.04 2.15 2.29 2owoA1 GLN 299 HB3 -0.02 -0.03 0.04 -0.04 2.02 1.96 2owoA1 GLN 299 HG2 -0.03 -0.01 0.01 -0.04 2.40 2.34 2owoA1 GLN 299 HG3 -0.05 0.16 0.01 -0.04 2.39 2.46 2owoA1 GLN 299 HE21 -0.06 -0.03 -0.05 -0.04 6.97 6.80 2owoA1 GLN 299 HE22 -0.06 -0.05 -0.29 -0.04 7.69 7.25 2owoA1 LEU 300 H -0.01 0.42 -0.18 -0.55 8.37 8.06 2owoA1 LEU 300 HA 0.04 0.05 0.53 -0.75 4.35 4.21 2owoA1 LEU 300 HB2 0.22 0.05 0.08 -0.04 1.64 1.95 2owoA1 LEU 300 HB3 0.14 -0.06 -0.06 -0.04 1.64 1.61 2owoA1 LEU 300 HG -0.00 0.11 0.03 -0.04 1.64 1.74 2owoA1 LEU 300 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.91 2owoA1 LEU 300 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 2owoA1 GLY 301 H 0.08 0.24 -0.21 -0.55 8.43 8.00 2owoA1 GLY 301 HA2 0.20 0.02 0.34 -0.51 4.01 4.06 2owoA1 GLY 301 HA3 0.14 0.09 0.33 -0.51 4.01 4.07 2owoA1 PHE 302 H 0.41 0.16 0.19 -0.55 8.34 8.55 2owoA1 PHE 302 HA 0.02 0.00 0.97 -0.75 4.62 4.86 2owoA1 PHE 302 HB2 0.05 0.01 -0.01 -0.04 3.15 3.16 2owoA1 PHE 302 HB3 0.01 0.12 -0.10 -0.04 3.06 3.05 2owoA1 PHE 302 HD2 0.06 -0.04 -0.13 -0.04 7.28 7.13 2owoA1 PHE 302 HE2 0.19 0.02 -0.05 -0.04 7.38 7.49 2owoA1 PHE 302 HZ 0.44 0.02 -0.05 -0.04 7.32 7.70 2owoA1 VAL 303 H 0.10 0.64 0.20 -0.55 8.24 8.63 2owoA1 VAL 303 HA 0.06 0.20 0.77 -0.75 4.13 4.41 2owoA1 VAL 303 HB 0.01 -0.16 0.19 -0.04 2.12 2.12 2owoA1 VAL 303 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 2owoA1 VAL 303 HG23 -0.01 0.07 -0.03 -0.04 0.95 0.94 2owoA1 ALA 304 H 0.01 0.09 0.12 -0.55 8.40 8.08 2owoA1 ALA 304 HA 0.00 0.16 0.33 -0.75 4.34 4.07 2owoA1 ALA 304 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 2owoA1 ARG 305 H -0.01 0.01 -0.07 -0.55 8.46 7.84 2owoA1 ARG 305 HA -0.02 0.30 0.83 -0.75 4.34 4.69 2owoA1 ARG 305 HB2 -0.03 -0.08 0.00 -0.04 1.90 1.75 2owoA1 ARG 305 HB3 -0.03 0.01 -0.07 -0.04 1.80 1.66 2owoA1 ARG 305 HG2 -0.03 -0.03 0.09 -0.04 1.67 1.66 2owoA1 ARG 305 HG3 -0.03 0.07 0.02 -0.04 1.67 1.70 2owoA1 ARG 305 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.17 2owoA1 ARG 305 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.08 2owoA1 ALA 306 H 0.02 0.12 -0.27 -0.55 8.40 7.72 2owoA1 ALA 306 HA 0.01 0.18 0.44 -0.75 4.34 4.23 2owoA1 ALA 306 HB3 -0.12 0.01 -0.33 -0.04 1.41 0.93 2owoA1 PRO 307 HA -0.52 0.11 0.61 -0.51 4.44 4.14 2owoA1 PRO 307 HB2 -2.46 -0.16 0.03 -0.04 2.28 -0.35 2owoA1 PRO 307 HB3 -1.28 0.09 0.06 -0.04 2.02 0.86 2owoA1 PRO 307 HG2 -0.77 -0.01 0.05 -0.04 2.03 1.25 2owoA1 PRO 307 HG3 -0.94 0.07 0.00 -0.04 2.03 1.13 2owoA1 PRO 307 HD2 -0.23 0.30 0.31 -0.04 3.68 4.02 2owoA1 PRO 307 HD3 -0.04 0.15 0.13 -0.04 3.65 3.85 2owoA1 ARG 308 H -0.34 0.66 0.30 -0.55 8.46 8.53 2owoA1 ARG 308 HA -0.06 0.11 0.74 -0.75 4.34 4.37 2owoA1 ARG 308 HB2 0.04 0.22 -0.01 -0.04 1.90 2.10 2owoA1 ARG 308 HB3 0.05 -0.08 0.12 -0.04 1.80 1.84 2owoA1 ARG 308 HG2 -0.03 -0.11 -0.15 -0.04 1.67 1.34 2owoA1 ARG 308 HG3 0.01 0.14 -0.24 -0.04 1.67 1.54 2owoA1 ARG 308 HD2 0.02 -0.07 -0.01 -0.04 3.22 3.12 2owoA1 ARG 308 HD3 0.01 -0.12 -0.07 -0.04 3.22 3.00 2owoA1 TRP 309 H -0.83 0.06 -0.13 -0.55 7.97 6.53 2owoA1 TRP 309 HA 0.18 0.23 0.89 -0.75 4.62 5.17 2owoA1 TRP 309 HB2 0.01 -0.15 0.27 -0.04 3.23 3.31 2owoA1 TRP 309 HB3 -0.05 0.07 0.07 -0.04 3.23 3.27 2owoA1 TRP 309 HD1 -0.27 0.12 0.06 -0.04 7.22 7.10 2owoA1 TRP 309 HE1 -1.07 0.02 -0.07 -0.04 10.20 9.05 2owoA1 TRP 309 HE3 -0.02 -0.17 -0.02 -0.04 7.59 7.33 2owoA1 TRP 309 HZ2 0.05 0.05 -0.04 -0.04 7.44 7.45 2owoA1 TRP 309 HZ3 -0.12 -0.02 -0.07 -0.04 7.13 6.88 2owoA1 TRP 309 HH2 0.05 0.02 -0.04 -0.04 7.19 7.18 2owoA1 ALA 310 H -0.19 0.32 -0.32 -0.55 8.40 7.67 2owoA1 ALA 310 HA 0.13 0.27 0.73 -0.75 4.34 4.71 2owoA1 ALA 310 HB3 -0.30 0.00 -0.11 -0.04 1.41 0.96 2owoA1 VAL 311 H -0.28 0.56 0.33 -0.55 8.24 8.31 2owoA1 VAL 311 HA -0.45 0.24 0.81 -0.75 4.13 3.98 2owoA1 VAL 311 HB -0.54 0.04 -0.08 -0.04 2.12 1.50 2owoA1 VAL 311 HG13 -1.47 -0.02 -0.28 -0.04 0.97 -0.84 2owoA1 VAL 311 HG23 -0.47 -0.03 -0.14 -0.04 0.95 0.27 2owoA1 ALA 312 H -0.30 0.62 0.20 -0.55 8.40 8.39 2owoA1 ALA 312 HA -0.15 0.17 0.81 -0.75 4.34 4.41 2owoA1 ALA 312 HB3 -0.18 -0.00 -0.05 -0.04 1.41 1.13 2owoA1 PHE 313 H -0.02 0.94 0.29 -0.55 8.34 9.00 2owoA1 PHE 313 HA -0.30 0.21 0.83 -0.75 4.62 4.60 2owoA1 PHE 313 HB2 -0.23 -0.04 -0.00 -0.04 3.15 2.84 2owoA1 PHE 313 HB3 -0.15 -0.06 0.21 -0.04 3.06 3.01 2owoA1 PHE 313 HD2 -0.40 0.18 -0.16 -0.04 7.28 6.86 2owoA1 PHE 313 HE2 -0.56 -0.00 -0.42 -0.04 7.38 6.37 2owoA1 PHE 313 HZ -0.61 -0.17 -0.36 -0.04 7.32 6.15 2owoA1 LYS 314 H -0.14 0.32 0.17 -0.55 8.42 8.22 2owoA1 LYS 314 HA -0.21 0.13 0.78 -0.75 4.32 4.26 2owoA1 LYS 314 HB2 -0.03 -0.09 0.08 -0.04 1.87 1.79 2owoA1 LYS 314 HB3 0.15 0.11 0.10 -0.04 1.79 2.11 2owoA1 LYS 314 HG2 -0.05 0.13 -0.07 -0.04 1.46 1.44 2owoA1 LYS 314 HG3 -0.15 -0.10 -0.15 -0.04 1.46 1.01 2owoA1 LYS 314 HD2 -0.08 -0.06 -0.01 -0.04 1.69 1.49 2owoA1 LYS 314 HD3 0.21 -0.10 0.04 -0.04 1.68 1.78 2owoA1 LYS 314 HE2 0.06 0.01 0.11 -0.04 2.99 3.12 2owoA1 LYS 314 HE3 0.05 0.12 0.02 -0.04 2.99 3.13 2owoA1 PHE 315 H 0.02 0.41 0.22 -0.55 8.34 8.44 2owoA1 PHE 315 HA 0.15 0.11 0.67 -0.75 4.62 4.80 2owoA1 PHE 315 HB2 -0.02 0.01 -0.00 -0.04 3.15 3.10 2owoA1 PHE 315 HB3 -0.05 0.07 0.07 -0.04 3.06 3.11 2owoA1 PHE 315 HD2 -0.29 0.02 -0.18 -0.04 7.28 6.79 2owoA1 PHE 315 HE2 -0.84 0.03 -0.12 -0.04 7.38 6.41 2owoA1 PHE 315 HZ -0.40 -0.04 -0.19 -0.04 7.32 6.64 2owoA1 PRO 316 HA 0.13 -0.03 0.48 -0.51 4.44 4.51 2owoA1 PRO 316 HB2 0.06 0.08 -0.00 -0.04 2.28 2.37 2owoA1 PRO 316 HB3 0.10 -0.01 0.12 -0.04 2.02 2.20 2owoA1 PRO 316 HG2 0.06 0.04 0.08 -0.04 2.03 2.17 2owoA1 PRO 316 HG3 0.10 0.02 0.08 -0.04 2.03 2.19 2owoA1 PRO 316 HD2 0.24 0.08 0.23 -0.04 3.68 4.18 2owoA1 PRO 316 HD3 0.28 0.14 0.20 -0.04 3.65 4.23 2owoA1 ALA 317 H 0.04 0.02 0.16 -0.55 8.40 8.08 2owoA1 ALA 317 HA 0.05 0.17 0.69 -0.75 4.34 4.50 2owoA1 ALA 317 HB3 0.03 -0.03 0.01 -0.04 1.41 1.37 2owoA1 GLN 318 H 0.02 0.12 0.17 -0.55 8.47 8.23 2owoA1 GLN 318 HA 0.01 0.06 0.49 -0.75 4.36 4.16 2owoA1 GLN 318 HB2 0.00 0.05 0.15 -0.04 2.15 2.31 2owoA1 GLN 318 HB3 0.01 -0.09 0.19 -0.04 2.02 2.09 2owoA1 GLN 318 HG2 0.01 -0.08 0.03 -0.04 2.40 2.32 2owoA1 GLN 318 HG3 0.01 0.09 -0.26 -0.04 2.39 2.19 2owoA1 GLN 318 HE21 0.00 -0.07 0.10 -0.04 6.97 6.96 2owoA1 GLN 318 HE22 0.00 0.64 0.17 -0.04 7.69 8.46 2owoA1 GLU 319 H 0.00 0.10 0.24 -0.55 8.60 8.39 2owoA1 GLU 319 HA 0.00 0.27 0.98 -0.75 4.29 4.79 2owoA1 GLU 319 HB2 0.00 -0.06 0.10 -0.04 2.09 2.09 2owoA1 GLU 319 HB3 0.00 0.03 0.13 -0.04 1.99 2.12 2owoA1 GLU 319 HG2 -0.00 -0.00 -0.12 -0.04 2.34 2.18 2owoA1 GLU 319 HG3 0.00 0.08 0.02 -0.04 2.34 2.40 2owoA1 GLN 320 H 0.00 0.66 0.41 -0.55 8.47 8.99 2owoA1 GLN 320 HA 0.01 0.11 0.69 -0.75 4.36 4.41 2owoA1 GLN 320 HB2 0.01 -0.06 -0.24 -0.04 2.15 1.82 2owoA1 GLN 320 HB3 0.00 0.01 -0.12 -0.04 2.02 1.87 2owoA1 GLN 320 HG2 0.02 0.28 0.09 -0.04 2.40 2.75 2owoA1 GLN 320 HG3 0.02 -0.05 0.17 -0.04 2.39 2.48 2owoA1 GLN 320 HE21 0.01 -0.06 0.03 -0.04 6.97 6.92 2owoA1 GLN 320 HE22 0.02 -0.11 -0.02 -0.04 7.69 7.54 2owoA1 MET 321 H 0.01 0.20 0.22 -0.55 8.47 8.36 2owoA1 MET 321 HA 0.01 0.34 1.27 -0.75 4.52 5.39 2owoA1 MET 321 HB2 0.02 -0.05 0.10 -0.04 2.15 2.18 2owoA1 MET 321 HB3 0.03 0.04 0.04 -0.04 2.03 2.11 2owoA1 MET 321 HG2 0.02 0.12 -0.08 -0.04 2.63 2.64 2owoA1 MET 321 HG3 0.01 -0.07 -0.19 -0.04 2.56 2.27 2owoA1 MET 321 HE3 0.01 -0.01 -0.07 -0.04 2.10 2.00 2owoA1 THR 322 H 0.02 0.53 0.39 -0.55 8.28 8.67 2owoA1 THR 322 HA 0.00 0.10 0.44 -0.75 4.39 4.18 2owoA1 THR 322 HB -0.08 0.15 -0.11 -0.04 4.32 4.25 2owoA1 THR 322 HG23 -0.07 -0.02 -0.28 -0.04 1.22 0.81 2owoA1 PHE 323 H -0.44 0.20 0.25 -0.55 8.34 7.80 2owoA1 PHE 323 HA -0.01 0.15 1.02 -0.75 4.62 5.03 2owoA1 PHE 323 HB2 -0.01 0.30 -0.01 -0.04 3.15 3.39 2owoA1 PHE 323 HB3 -0.01 -0.04 -0.10 -0.04 3.06 2.88 2owoA1 PHE 323 HD2 -0.01 0.03 -0.32 -0.04 7.28 6.94 2owoA1 PHE 323 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.29 2owoA1 PHE 323 HZ -0.01 0.00 -0.00 -0.04 7.32 7.27 2owoA1 VAL 324 H 0.17 0.57 0.14 -0.55 8.24 8.57 2owoA1 VAL 324 HA 0.00 0.14 0.73 -0.75 4.13 4.24 2owoA1 VAL 324 HB 0.07 -0.07 0.19 -0.04 2.12 2.26 2owoA1 VAL 324 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.75 2owoA1 VAL 324 HG23 0.02 0.01 -0.14 -0.04 0.95 0.80 2owoA1 ARG 325 H -0.00 0.50 0.36 -0.55 8.46 8.76 2owoA1 ARG 325 HA 0.21 0.11 0.60 -0.75 4.34 4.50 2owoA1 ARG 325 HB2 -0.00 0.05 -0.06 -0.04 1.90 1.84 2owoA1 ARG 325 HB3 0.07 -0.03 0.02 -0.04 1.80 1.82 2owoA1 ARG 325 HG2 0.37 0.00 -0.06 -0.04 1.67 1.94 2owoA1 ARG 325 HG3 -0.15 -0.00 -0.15 -0.04 1.67 1.32 2owoA1 ARG 325 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.20 2owoA1 ARG 325 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 2owoA1 ASP 326 H 0.00 0.38 0.15 -0.55 8.40 8.38 2owoA1 ASP 326 HA 0.01 0.07 0.37 -0.75 4.63 4.32 2owoA1 ASP 326 HB2 0.01 0.27 -0.25 -0.04 2.71 2.69 2owoA1 ASP 326 HB3 -0.02 -0.07 -0.15 -0.04 2.70 2.42 2owoA1 VAL 327 H -0.05 0.29 0.12 -0.55 8.24 8.05 2owoA1 VAL 327 HA -0.17 0.25 0.93 -0.75 4.13 4.39 2owoA1 VAL 327 HB -0.09 -0.02 0.05 -0.04 2.12 2.02 2owoA1 VAL 327 HG13 -0.48 -0.01 -0.28 -0.04 0.97 0.16 2owoA1 VAL 327 HG23 -0.05 -0.01 -0.26 -0.04 0.95 0.58 2owoA1 GLU 328 H -0.27 0.62 0.27 -0.55 8.60 8.66 2owoA1 GLU 328 HA -0.23 0.21 0.97 -0.75 4.29 4.48 2owoA1 GLU 328 HB2 -0.13 0.02 0.02 -0.04 2.09 1.96 2owoA1 GLU 328 HB3 -0.09 0.02 -0.01 -0.04 1.99 1.87 2owoA1 GLU 328 HG2 -0.04 0.05 -0.01 -0.04 2.34 2.29 2owoA1 GLU 328 HG3 -0.08 -0.07 -0.29 -0.04 2.34 1.86 2owoA1 PHE 329 H 0.04 0.22 0.15 -0.55 8.34 8.21 2owoA1 PHE 329 HA -0.10 0.28 0.89 -0.75 4.62 4.93 2owoA1 PHE 329 HB2 -0.15 -0.01 0.09 -0.04 3.15 3.03 2owoA1 PHE 329 HB3 -0.23 -0.00 -0.13 -0.04 3.06 2.66 2owoA1 PHE 329 HD2 -0.33 -0.00 -0.13 -0.04 7.28 6.77 2owoA1 PHE 329 HE2 -0.18 0.01 -0.12 -0.04 7.38 7.05 2owoA1 PHE 329 HZ -0.06 -0.05 -0.33 -0.04 7.32 6.83 2owoA1 GLN 330 H 0.02 0.65 0.26 -0.55 8.47 8.85 2owoA1 GLN 330 HA 0.02 0.15 0.92 -0.75 4.36 4.69 2owoA1 GLN 330 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.13 2owoA1 GLN 330 HB3 -0.00 0.02 -0.02 -0.04 2.02 1.97 2owoA1 GLN 330 HG2 -0.02 0.04 -0.19 -0.04 2.40 2.19 2owoA1 GLN 330 HG3 -0.05 0.00 -0.26 -0.04 2.39 2.04 2owoA1 GLN 330 HE21 -0.04 0.00 -0.10 -0.04 6.97 6.79 2owoA1 GLN 330 HE22 -0.05 0.01 -0.13 -0.04 7.69 7.47 2owoA1 VAL 331 H 0.01 0.15 0.13 -0.55 8.24 7.99 2owoA1 VAL 331 HA 0.02 0.39 1.06 -0.75 4.13 4.85 2owoA1 VAL 331 HB 0.01 -0.09 0.07 -0.04 2.12 2.07 2owoA1 VAL 331 HG13 0.01 0.06 -0.18 -0.04 0.97 0.82 2owoA1 VAL 331 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 2owoA1 GLY 332 H 0.01 0.77 0.15 -0.55 8.43 8.82 2owoA1 GLY 332 HA2 -0.01 0.17 0.55 -0.51 4.01 4.21 2owoA1 GLY 332 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.75 2owoA1 ARG 333 H -0.05 0.20 0.10 -0.55 8.46 8.16 2owoA1 ARG 333 HA -0.02 0.13 0.39 -0.75 4.34 4.09 2owoA1 ARG 333 HB2 -0.04 0.12 -0.04 -0.04 1.90 1.89 2owoA1 ARG 333 HB3 -0.04 0.03 -0.23 -0.04 1.80 1.51 2owoA1 ARG 333 HG2 -0.16 -0.12 0.04 -0.04 1.67 1.39 2owoA1 ARG 333 HG3 -0.13 0.02 -0.19 -0.04 1.67 1.33 2owoA1 ARG 333 HD2 -0.13 0.10 -0.03 -0.04 3.22 3.12 2owoA1 ARG 333 HD3 -0.42 0.01 -0.01 -0.04 3.22 2.75 2owoA1 THR 334 H -0.06 0.02 -0.22 -0.55 8.28 7.48 2owoA1 THR 334 HA -0.04 0.28 0.67 -0.75 4.39 4.55 2owoA1 THR 334 HB -0.06 0.05 0.16 -0.04 4.32 4.43 2owoA1 THR 334 HG23 -0.11 0.02 -0.04 -0.04 1.22 1.05 2owoA1 GLY 335 H -0.01 0.47 -0.68 -0.55 8.43 7.66 2owoA1 GLY 335 HA2 0.01 -0.01 0.31 -0.51 4.01 3.80 2owoA1 GLY 335 HA3 0.01 0.25 0.60 -0.51 4.01 4.36 2owoA1 ALA 336 H -0.00 -0.01 -0.56 -0.55 8.40 7.29 2owoA1 ALA 336 HA 0.04 0.18 0.36 -0.75 4.34 4.17 2owoA1 ALA 336 HB3 0.02 -0.00 0.00 -0.04 1.41 1.39 2owoA1 ILE 337 H 0.11 0.57 0.37 -0.55 8.25 8.75 2owoA1 ILE 337 HA 0.07 0.25 0.97 -0.75 4.18 4.71 2owoA1 ILE 337 HB 0.18 0.05 0.11 -0.04 1.89 2.20 2owoA1 ILE 337 HG12 0.01 -0.04 -0.13 -0.04 1.49 1.30 2owoA1 ILE 337 HG13 0.05 0.10 -0.12 -0.04 1.21 1.19 2owoA1 ILE 337 HG23 -0.10 -0.01 -0.21 -0.04 0.93 0.57 2owoA1 ILE 337 HD13 -0.01 -0.02 -0.28 -0.04 0.88 0.53 2owoA1 THR 338 H 0.07 0.64 0.25 -0.55 8.28 8.69 2owoA1 THR 338 HA 0.17 0.28 0.96 -0.75 4.39 5.05 2owoA1 THR 338 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 2owoA1 THR 338 HG23 0.01 0.04 -0.09 -0.04 1.22 1.13 2owoA1 PRO 339 HA -0.36 0.30 0.66 -0.51 4.44 4.53 2owoA1 PRO 339 HB2 -0.05 0.04 -0.14 -0.04 2.28 2.08 2owoA1 PRO 339 HB3 0.23 0.04 -0.10 -0.04 2.02 2.15 2owoA1 PRO 339 HG2 0.08 -0.21 -0.26 -0.04 2.03 1.60 2owoA1 PRO 339 HG3 0.31 0.05 -0.27 -0.04 2.03 2.08 2owoA1 PRO 339 HD2 0.17 0.21 -0.14 -0.04 3.68 3.89 2owoA1 PRO 339 HD3 0.47 0.22 0.05 -0.04 3.65 4.34 2owoA1 VAL 340 H -0.32 0.77 0.34 -0.55 8.24 8.48 2owoA1 VAL 340 HA -0.12 0.07 1.00 -0.75 4.13 4.33 2owoA1 VAL 340 HB -0.13 -0.02 0.03 -0.04 2.12 1.96 2owoA1 VAL 340 HG13 -0.08 0.01 -0.29 -0.04 0.97 0.56 2owoA1 VAL 340 HG23 -0.08 0.00 -0.28 -0.04 0.95 0.55 2owoA1 ALA 341 H -0.09 0.73 0.24 -0.55 8.40 8.73 2owoA1 ALA 341 HA -0.09 0.14 0.74 -0.75 4.34 4.37 2owoA1 ALA 341 HB3 -0.05 -0.01 -0.03 -0.04 1.41 1.28 2owoA1 ARG 342 H -0.07 0.82 0.40 -0.55 8.46 9.06 2owoA1 ARG 342 HA -0.07 0.16 0.82 -0.75 4.34 4.50 2owoA1 ARG 342 HB2 -0.04 -0.13 0.15 -0.04 1.90 1.84 2owoA1 ARG 342 HB3 -0.05 0.07 0.05 -0.04 1.80 1.83 2owoA1 ARG 342 HG2 -0.08 0.01 -0.15 -0.04 1.67 1.40 2owoA1 ARG 342 HG3 -0.06 -0.05 -0.15 -0.04 1.67 1.38 2owoA1 ARG 342 HD2 -0.05 -0.03 -0.09 -0.04 3.22 3.01 2owoA1 ARG 342 HD3 -0.05 0.05 -0.03 -0.04 3.22 3.15 2owoA1 LEU 343 H -0.08 0.89 0.24 -0.55 8.37 8.86 2owoA1 LEU 343 HA -0.13 0.11 1.04 -0.75 4.35 4.62 2owoA1 LEU 343 HB2 -0.11 -0.00 -0.37 -0.04 1.64 1.11 2owoA1 LEU 343 HB3 -0.14 0.03 -0.12 -0.04 1.64 1.37 2owoA1 LEU 343 HG -0.07 -0.00 -0.52 -0.04 1.64 1.01 2owoA1 LEU 343 HD13 -0.06 -0.02 -0.45 -0.04 0.93 0.35 2owoA1 LEU 343 HD23 -0.05 -0.01 -0.36 -0.04 0.89 0.42 2owoA1 GLU 344 H -0.42 0.37 0.26 -0.55 8.60 8.26 2owoA1 GLU 344 HA -0.30 0.08 0.58 -0.75 4.29 3.90 2owoA1 GLU 344 HB2 -1.62 0.01 0.16 -0.04 2.09 0.60 2owoA1 GLU 344 HB3 -0.80 -0.18 0.26 -0.04 1.99 1.24 2owoA1 GLU 344 HG2 -0.47 -0.04 0.04 -0.04 2.34 1.82 2owoA1 GLU 344 HG3 -0.26 0.13 -0.08 -0.04 2.34 2.08 2owoA1 PRO 345 HA -0.14 0.27 0.42 -0.51 4.44 4.48 2owoA1 PRO 345 HB2 -0.12 -0.02 0.07 -0.04 2.28 2.17 2owoA1 PRO 345 HB3 -0.13 -0.03 -0.02 -0.04 2.02 1.81 2owoA1 PRO 345 HG2 -0.08 -0.00 0.09 -0.04 2.03 2.00 2owoA1 PRO 345 HG3 -0.09 0.04 0.12 -0.04 2.03 2.06 2owoA1 PRO 345 HD2 -0.12 0.05 0.19 -0.04 3.68 3.75 2owoA1 PRO 345 HD3 -0.13 0.20 0.39 -0.04 3.65 4.06 2owoA1 VAL 346 H -0.14 0.49 0.34 -0.55 8.24 8.37 2owoA1 VAL 346 HA -0.12 0.14 0.89 -0.75 4.13 4.28 2owoA1 VAL 346 HB -0.09 0.12 -0.05 -0.04 2.12 2.06 2owoA1 VAL 346 HG13 -0.07 -0.02 -0.16 -0.04 0.97 0.69 2owoA1 VAL 346 HG23 -0.01 0.04 -0.00 -0.04 0.95 0.94 2owoA1 HIS 347 H 0.02 0.16 0.15 -0.55 8.41 8.19 2owoA1 HIS 347 HA -0.00 0.26 0.73 -0.75 4.63 4.87 2owoA1 HIS 347 HB2 0.00 -0.00 0.13 -0.04 3.26 3.36 2owoA1 HIS 347 HB3 0.01 -0.04 -0.07 -0.04 3.20 3.06 2owoA1 HIS 347 HD2 0.00 0.02 -0.01 -0.04 6.97 6.93 2owoA1 HIS 347 HE1 0.01 0.01 -0.12 -0.04 7.75 7.60 2owoA1 VAL 348 H 0.08 0.68 0.26 -0.55 8.24 8.71 2owoA1 VAL 348 HA 0.04 0.16 0.83 -0.75 4.13 4.40 2owoA1 VAL 348 HB 0.01 0.01 -0.05 -0.04 2.12 2.05 2owoA1 VAL 348 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.71 2owoA1 VAL 348 HG23 -0.00 0.02 -0.40 -0.04 0.95 0.53 2owoA1 ALA 349 H 0.03 0.18 0.06 -0.55 8.40 8.13 2owoA1 ALA 349 HA 0.01 0.03 0.36 -0.75 4.34 3.99 2owoA1 ALA 349 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 2owoA1 GLY 350 H 0.04 0.03 -0.24 -0.55 8.43 7.72 2owoA1 GLY 350 HA2 0.03 0.07 0.28 -0.51 4.01 3.88 2owoA1 GLY 350 HA3 0.01 0.08 0.51 -0.51 4.01 4.10 2owoA1 VAL 351 H 0.08 0.36 -0.15 -0.55 8.24 7.99 2owoA1 VAL 351 HA 0.11 0.14 0.76 -0.75 4.13 4.39 2owoA1 VAL 351 HB 0.04 -0.02 0.06 -0.04 2.12 2.15 2owoA1 VAL 351 HG13 0.04 0.00 -0.27 -0.04 0.97 0.71 2owoA1 VAL 351 HG23 0.03 0.05 -0.20 -0.04 0.95 0.78 2owoA1 LEU 352 H 0.05 0.16 0.11 -0.55 8.37 8.15 2owoA1 LEU 352 HA -0.18 0.16 0.70 -0.75 4.35 4.28 2owoA1 LEU 352 HB2 -0.07 0.00 0.00 -0.04 1.64 1.53 2owoA1 LEU 352 HB3 -0.05 -0.02 0.09 -0.04 1.64 1.62 2owoA1 LEU 352 HG -0.15 0.01 -0.32 -0.04 1.64 1.14 2owoA1 LEU 352 HD13 -0.55 0.02 -0.31 -0.04 0.93 0.05 2owoA1 LEU 352 HD23 -0.09 0.00 -0.09 -0.04 0.89 0.68 2owoA1 VAL 353 H -0.10 0.80 0.31 -0.55 8.24 8.69 2owoA1 VAL 353 HA -0.04 0.10 0.84 -0.75 4.13 4.28 2owoA1 VAL 353 HB -0.06 0.08 0.09 -0.04 2.12 2.19 2owoA1 VAL 353 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.64 2owoA1 VAL 353 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.75 2owoA1 SER 354 H -0.06 0.07 0.19 -0.55 8.46 8.12 2owoA1 SER 354 HA -0.09 0.24 0.74 -0.75 4.49 4.62 2owoA1 SER 354 HB2 -0.05 -0.01 -0.00 -0.04 3.95 3.84 2owoA1 SER 354 HB3 -0.07 0.05 0.10 -0.04 3.93 3.97 2owoA1 ASN 355 H -0.05 0.06 0.18 -0.55 8.53 8.17 2owoA1 ASN 355 HA -0.06 0.34 0.92 -0.75 4.76 5.20 2owoA1 ASN 355 HB2 -0.05 -0.05 -0.03 -0.04 2.88 2.72 2owoA1 ASN 355 HB3 -0.06 0.01 -0.03 -0.04 2.79 2.67 2owoA1 ASN 355 HD21 -0.04 0.06 -0.15 -0.04 7.03 6.86 2owoA1 ASN 355 HD22 -0.04 -0.04 -0.12 -0.04 7.74 7.50 2owoA1 ALA 356 H -0.07 0.54 0.20 -0.55 8.40 8.53 2owoA1 ALA 356 HA -0.06 0.13 0.63 -0.75 4.34 4.29 2owoA1 ALA 356 HB3 -0.05 0.02 -0.24 -0.04 1.41 1.09 2owoA1 THR 357 H -0.11 0.21 0.15 -0.55 8.28 7.99 2owoA1 THR 357 HA -0.13 0.10 0.63 -0.75 4.39 4.24 2owoA1 THR 357 HB -0.15 0.04 0.13 -0.04 4.32 4.30 2owoA1 THR 357 HG23 -0.41 0.03 0.03 -0.04 1.22 0.83 2owoA1 LEU 358 H -0.11 0.77 0.34 -0.55 8.37 8.82 2owoA1 LEU 358 HA -0.04 0.21 0.81 -0.75 4.35 4.57 2owoA1 LEU 358 HB2 -0.02 0.03 -0.17 -0.04 1.64 1.44 2owoA1 LEU 358 HB3 0.04 -0.03 0.06 -0.04 1.64 1.67 2owoA1 LEU 358 HG -0.06 -0.05 -0.27 -0.04 1.64 1.22 2owoA1 LEU 358 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.65 2owoA1 LEU 358 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.79 2owoA1 HIS 359 H -0.24 0.05 0.00 -0.55 8.41 7.68 2owoA1 HIS 359 HA 0.03 0.00 0.43 -0.75 4.63 4.33 2owoA1 HIS 359 HB2 0.01 0.14 0.05 -0.04 3.26 3.42 2owoA1 HIS 359 HB3 0.01 -0.03 -0.00 -0.04 3.20 3.13 2owoA1 HIS 359 HD2 -0.00 0.08 -0.22 -0.04 6.97 6.77 2owoA1 HIS 359 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 2owoA1 ASN 360 H 0.15 0.63 0.44 -0.55 8.53 9.21 2owoA1 ASN 360 HA 0.18 0.18 0.51 -0.75 4.76 4.87 2owoA1 ASN 360 HB2 -0.04 -0.02 0.27 -0.04 2.88 3.04 2owoA1 ASN 360 HB3 0.06 0.21 0.05 -0.04 2.79 3.07 2owoA1 ASN 360 HD21 -0.01 0.03 -0.08 -0.04 7.03 6.94 2owoA1 ASN 360 HD22 0.04 0.08 -0.17 -0.04 7.74 7.65 2owoA1 ALA 361 H -0.32 0.27 0.23 -0.55 8.40 8.03 2owoA1 ALA 361 HA -0.06 0.10 0.46 -0.75 4.34 4.09 2owoA1 ALA 361 HB3 -0.67 0.05 0.12 -0.04 1.41 0.86 2owoA1 ASP 362 H -0.10 0.14 -0.03 -0.55 8.40 7.87 2owoA1 ASP 362 HA -0.04 0.12 0.46 -0.75 4.63 4.41 2owoA1 ASP 362 HB2 -0.04 -0.04 0.06 -0.04 2.71 2.65 2owoA1 ASP 362 HB3 -0.03 0.06 -0.01 -0.04 2.70 2.67 2owoA1 GLU 363 H 0.01 0.09 -0.27 -0.55 8.60 7.89 2owoA1 GLU 363 HA 0.01 0.07 0.47 -0.75 4.29 4.09 2owoA1 GLU 363 HB2 0.06 -0.10 0.12 -0.04 2.09 2.13 2owoA1 GLU 363 HB3 0.10 0.23 0.30 -0.04 1.99 2.58 2owoA1 GLU 363 HG2 0.20 0.09 -0.05 -0.04 2.34 2.54 2owoA1 GLU 363 HG3 0.08 -0.03 -0.13 -0.04 2.34 2.21 2owoA1 ILE 364 H 0.05 0.37 -0.07 -0.55 8.25 8.05 2owoA1 ILE 364 HA 0.05 0.01 0.41 -0.75 4.18 3.90 2owoA1 ILE 364 HB 0.09 0.11 0.18 -0.04 1.89 2.23 2owoA1 ILE 364 HG12 0.09 -0.04 -0.01 -0.04 1.49 1.48 2owoA1 ILE 364 HG13 0.12 0.19 0.09 -0.04 1.21 1.57 2owoA1 ILE 364 HG23 0.09 -0.01 -0.10 -0.04 0.93 0.88 2owoA1 ILE 364 HD13 0.28 -0.03 -0.13 -0.04 0.88 0.95 2owoA1 GLU 365 H 0.01 0.42 -0.16 -0.55 8.60 8.33 2owoA1 GLU 365 HA 0.02 0.07 0.51 -0.75 4.29 4.14 2owoA1 GLU 365 HB2 -0.01 0.03 0.18 -0.04 2.09 2.24 2owoA1 GLU 365 HB3 -0.00 0.00 -0.03 -0.04 1.99 1.92 2owoA1 GLU 365 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 2owoA1 GLU 365 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 2owoA1 ARG 366 H 0.00 0.55 -0.07 -0.55 8.46 8.39 2owoA1 ARG 366 HA -0.00 0.00 0.41 -0.75 4.34 4.00 2owoA1 ARG 366 HB2 -0.01 -0.00 0.16 -0.04 1.90 2.01 2owoA1 ARG 366 HB3 0.00 0.06 0.20 -0.04 1.80 2.03 2owoA1 ARG 366 HG2 -0.00 0.04 -0.14 -0.04 1.67 1.53 2owoA1 ARG 366 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.65 2owoA1 ARG 366 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 2owoA1 ARG 366 HD3 -0.02 -0.05 0.00 -0.04 3.22 3.11 2owoA1 LEU 367 H 0.02 0.46 -0.22 -0.55 8.37 8.09 2owoA1 LEU 367 HA 0.01 0.07 0.58 -0.75 4.35 4.26 2owoA1 LEU 367 HB2 0.03 0.03 0.11 -0.04 1.64 1.76 2owoA1 LEU 367 HB3 0.02 -0.12 -0.00 -0.04 1.64 1.49 2owoA1 LEU 367 HG 0.03 0.07 0.03 -0.04 1.64 1.72 2owoA1 LEU 367 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 2owoA1 LEU 367 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2owoA1 GLY 368 H 0.02 0.27 -0.34 -0.55 8.43 7.84 2owoA1 GLY 368 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 2owoA1 GLY 368 HA3 0.01 0.02 0.45 -0.51 4.01 3.99 2owoA1 LEU 369 H 0.03 0.18 -0.15 -0.55 8.37 7.88 2owoA1 LEU 369 HA 0.03 0.04 0.31 -0.75 4.35 3.97 2owoA1 LEU 369 HB2 0.03 -0.01 -0.05 -0.04 1.64 1.57 2owoA1 LEU 369 HB3 0.04 -0.03 0.03 -0.04 1.64 1.64 2owoA1 LEU 369 HG 0.03 0.05 -0.07 -0.04 1.64 1.61 2owoA1 LEU 369 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.74 2owoA1 LEU 369 HD23 0.03 -0.03 -0.43 -0.04 0.89 0.42 2owoA1 ARG 370 H 0.03 0.17 0.20 -0.55 8.46 8.30 2owoA1 ARG 370 HA 0.04 0.11 0.86 -0.75 4.34 4.60 2owoA1 ARG 370 HB2 0.02 -0.05 -0.16 -0.04 1.90 1.67 2owoA1 ARG 370 HB3 0.02 0.06 -0.16 -0.04 1.80 1.69 2owoA1 ARG 370 HG2 0.02 0.11 -0.39 -0.04 1.67 1.36 2owoA1 ARG 370 HG3 0.02 -0.00 -0.08 -0.04 1.67 1.57 2owoA1 ARG 370 HD2 0.02 -0.05 -0.14 -0.04 3.22 3.02 2owoA1 ARG 370 HD3 0.02 0.02 -0.10 -0.04 3.22 3.11 2owoA1 ILE 371 H 0.03 0.67 0.20 -0.55 8.25 8.60 2owoA1 ILE 371 HA 0.04 -0.00 0.42 -0.75 4.18 3.88 2owoA1 ILE 371 HB 0.03 -0.00 0.16 -0.04 1.89 2.03 2owoA1 ILE 371 HG12 0.02 -0.09 -0.15 -0.04 1.49 1.22 2owoA1 ILE 371 HG13 0.04 -0.02 -0.09 -0.04 1.21 1.10 2owoA1 ILE 371 HG23 0.03 0.00 -0.25 -0.04 0.93 0.67 2owoA1 ILE 371 HD13 0.04 0.03 -0.00 -0.04 0.88 0.90 2owoA1 GLY 372 H 0.07 0.38 0.31 -0.55 8.43 8.64 2owoA1 GLY 372 HA2 0.02 0.04 0.41 -0.51 4.01 3.97 2owoA1 GLY 372 HA3 -0.01 0.17 0.88 -0.51 4.01 4.54 2owoA1 ASP 373 H 0.04 0.38 -0.08 -0.55 8.40 8.20 2owoA1 ASP 373 HA 0.02 0.07 0.40 -0.75 4.63 4.36 2owoA1 ASP 373 HB2 0.04 0.22 0.22 -0.04 2.71 3.14 2owoA1 ASP 373 HB3 0.04 0.00 -0.08 -0.04 2.70 2.62 2owoA1 LYS 374 H 0.04 0.15 0.17 -0.55 8.42 8.22 2owoA1 LYS 374 HA 0.14 0.21 0.96 -0.75 4.32 4.88 2owoA1 LYS 374 HB2 0.04 0.11 0.09 -0.04 1.87 2.07 2owoA1 LYS 374 HB3 0.04 -0.10 0.10 -0.04 1.79 1.79 2owoA1 LYS 374 HG2 0.07 0.09 0.12 -0.04 1.46 1.71 2owoA1 LYS 374 HG3 0.11 0.00 0.00 -0.04 1.46 1.54 2owoA1 LYS 374 HD2 0.04 0.04 -0.01 -0.04 1.69 1.72 2owoA1 LYS 374 HD3 0.03 -0.08 -0.03 -0.04 1.68 1.56 2owoA1 LYS 374 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 2owoA1 LYS 374 HE3 0.06 0.02 -0.05 -0.04 2.99 2.97 2owoA1 VAL 375 H 0.06 0.74 0.37 -0.55 8.24 8.86 2owoA1 VAL 375 HA 0.02 0.17 1.13 -0.75 4.13 4.70 2owoA1 VAL 375 HB 0.01 0.07 -0.08 -0.04 2.12 2.08 2owoA1 VAL 375 HG13 0.03 -0.02 -0.38 -0.04 0.97 0.55 2owoA1 VAL 375 HG23 0.01 -0.02 -0.29 -0.04 0.95 0.62 2owoA1 VAL 376 H 0.01 0.62 0.31 -0.55 8.24 8.63 2owoA1 VAL 376 HA 0.01 0.22 0.89 -0.75 4.13 4.49 2owoA1 VAL 376 HB 0.00 -0.14 0.22 -0.04 2.12 2.16 2owoA1 VAL 376 HG13 0.00 0.00 -0.08 -0.04 0.97 0.85 2owoA1 VAL 376 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 2owoA1 ILE 377 H -0.00 0.97 0.45 -0.55 8.25 9.12 2owoA1 ILE 377 HA -0.01 0.24 1.08 -0.75 4.18 4.73 2owoA1 ILE 377 HB -0.02 0.02 -0.13 -0.04 1.89 1.72 2owoA1 ILE 377 HG12 -0.01 -0.02 -0.49 -0.04 1.49 0.92 2owoA1 ILE 377 HG13 -0.04 0.02 -0.29 -0.04 1.21 0.86 2owoA1 ILE 377 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.77 2owoA1 ILE 377 HD13 -0.02 0.00 -0.25 -0.04 0.88 0.57 2owoA1 ARG 378 H -0.01 0.39 0.31 -0.55 8.46 8.59 2owoA1 ARG 378 HA 0.00 0.21 0.48 -0.75 4.34 4.27 2owoA1 ARG 378 HB2 -0.00 0.15 -0.17 -0.04 1.90 1.84 2owoA1 ARG 378 HB3 -0.01 -0.05 -0.44 -0.04 1.80 1.26 2owoA1 ARG 378 HG2 -0.01 -0.06 -0.93 -0.04 1.67 0.64 2owoA1 ARG 378 HG3 -0.01 -0.02 -0.34 -0.04 1.67 1.26 2owoA1 ARG 378 HD2 -0.02 0.02 -0.17 -0.04 3.22 3.01 2owoA1 ARG 378 HD3 -0.05 -0.08 -0.16 -0.04 3.22 2.89 2owoA1 ARG 379 H 0.01 0.28 -0.05 -0.55 8.46 8.14 2owoA1 ARG 379 HA 0.00 0.18 0.23 -0.75 4.34 4.00 2owoA1 ARG 379 HB2 0.02 -0.02 -0.02 -0.04 1.90 1.83 2owoA1 ARG 379 HB3 0.02 -0.06 -0.40 -0.04 1.80 1.31 2owoA1 ARG 379 HG2 0.00 -0.05 -0.32 -0.04 1.67 1.27 2owoA1 ARG 379 HG3 0.01 0.02 -0.24 -0.04 1.67 1.42 2owoA1 ARG 379 HD2 0.01 0.25 -0.33 -0.04 3.22 3.12 2owoA1 ARG 379 HD3 0.01 -0.04 -0.15 -0.04 3.22 3.00 2owoA1 ALA 380 H -0.00 0.61 0.02 -0.55 8.40 8.48 2owoA1 ALA 380 HA -0.02 -0.02 0.33 -0.75 4.34 3.87 2owoA1 ALA 380 HB3 -0.03 0.02 0.04 -0.04 1.41 1.41 2owoA1 GLY 381 H 0.05 0.15 0.18 -0.55 8.43 8.27 2owoA1 GLY 381 HA2 0.22 0.07 0.34 -0.51 4.01 4.13 2owoA1 GLY 381 HA3 0.15 0.04 0.39 -0.51 4.01 4.08 2owoA1 ASP 382 H 0.05 0.34 -0.37 -0.55 8.40 7.88 2owoA1 ASP 382 HA 0.04 0.03 0.26 -0.75 4.63 4.21 2owoA1 ASP 382 HB2 0.05 0.23 0.02 -0.04 2.71 2.96 2owoA1 ASP 382 HB3 0.03 -0.02 0.24 -0.04 2.70 2.92 2owoA1 VAL 383 H 0.03 0.34 -0.52 -0.55 8.24 7.54 2owoA1 VAL 383 HA 0.02 0.21 0.82 -0.75 4.13 4.43 2owoA1 VAL 383 HB 0.03 -0.05 -0.02 -0.04 2.12 2.04 2owoA1 VAL 383 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.80 2owoA1 VAL 383 HG23 0.02 0.06 -0.31 -0.04 0.95 0.69 2owoA1 ILE 384 H 0.02 0.36 0.05 -0.55 8.25 8.13 2owoA1 ILE 384 HA 0.00 0.27 0.85 -0.75 4.18 4.55 2owoA1 ILE 384 HB 0.02 -0.05 0.09 -0.04 1.89 1.90 2owoA1 ILE 384 HG12 0.02 -0.02 -0.04 -0.04 1.49 1.42 2owoA1 ILE 384 HG13 0.02 -0.02 -0.03 -0.04 1.21 1.14 2owoA1 ILE 384 HG23 -0.00 0.04 -0.06 -0.04 0.93 0.87 2owoA1 ILE 384 HD13 0.01 0.04 -0.21 -0.04 0.88 0.67 2owoA1 PRO 385 HA -0.01 0.11 0.47 -0.51 4.44 4.50 2owoA1 PRO 385 HB2 -0.03 -0.02 0.27 -0.04 2.28 2.45 2owoA1 PRO 385 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 2owoA1 PRO 385 HG2 -0.02 0.03 0.17 -0.04 2.03 2.17 2owoA1 PRO 385 HG3 -0.02 0.03 0.07 -0.04 2.03 2.08 2owoA1 PRO 385 HD2 -0.01 0.03 0.26 -0.04 3.68 3.91 2owoA1 PRO 385 HD3 -0.00 0.32 0.35 -0.04 3.65 4.27 2owoA1 GLN 386 H -0.01 0.49 0.42 -0.55 8.47 8.82 2owoA1 GLN 386 HA -0.01 0.12 0.81 -0.75 4.36 4.53 2owoA1 GLN 386 HB2 0.01 0.04 -0.07 -0.04 2.15 2.09 2owoA1 GLN 386 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.01 2owoA1 GLN 386 HG2 0.01 0.04 -0.50 -0.04 2.40 1.91 2owoA1 GLN 386 HG3 0.05 0.01 -0.02 -0.04 2.39 2.39 2owoA1 GLN 386 HE21 -0.05 -0.05 -0.05 -0.04 6.97 6.78 2owoA1 GLN 386 HE22 0.03 0.03 -0.05 -0.04 7.69 7.66 2owoA1 VAL 387 H 0.00 0.22 0.07 -0.55 8.24 7.98 2owoA1 VAL 387 HA -0.01 0.15 0.76 -0.75 4.13 4.29 2owoA1 VAL 387 HB 0.01 0.01 0.09 -0.04 2.12 2.19 2owoA1 VAL 387 HG13 0.01 0.01 -0.30 -0.04 0.97 0.64 2owoA1 VAL 387 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 2owoA1 VAL 388 H -0.00 0.57 0.27 -0.55 8.24 8.52 2owoA1 VAL 388 HA -0.00 0.03 0.43 -0.75 4.13 3.83 2owoA1 VAL 388 HB -0.00 -0.02 0.11 -0.04 2.12 2.16 2owoA1 VAL 388 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.78 2owoA1 VAL 388 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.76 2owoA1 ASN 389 H 0.01 0.25 0.23 -0.55 8.53 8.47 2owoA1 ASN 389 HA 0.01 0.15 0.51 -0.75 4.76 4.67 2owoA1 ASN 389 HB2 0.01 0.06 0.18 -0.04 2.88 3.09 2owoA1 ASN 389 HB3 0.00 0.10 -0.07 -0.04 2.79 2.78 2owoA1 ASN 389 HD21 0.01 -0.10 -0.17 -0.04 7.03 6.73 2owoA1 ASN 389 HD22 0.01 0.56 -0.20 -0.04 7.74 8.07 2owoA1 VAL 390 H 0.01 0.24 0.21 -0.55 8.24 8.15 2owoA1 VAL 390 HA 0.02 0.17 0.73 -0.75 4.13 4.29 2owoA1 VAL 390 HB 0.01 0.13 0.13 -0.04 2.12 2.35 2owoA1 VAL 390 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 2owoA1 VAL 390 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 2owoA1 VAL 391 H 0.02 0.79 0.21 -0.55 8.24 8.70 2owoA1 VAL 391 HA 0.01 0.14 0.79 -0.75 4.13 4.32 2owoA1 VAL 391 HB 0.02 0.02 0.13 -0.04 2.12 2.24 2owoA1 VAL 391 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.86 2owoA1 VAL 391 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 2owoA1 LEU 392 H 0.01 0.31 -0.12 -0.55 8.37 8.02 2owoA1 LEU 392 HA 0.01 0.08 0.33 -0.75 4.35 4.01 2owoA1 LEU 392 HB2 0.01 -0.00 0.12 -0.04 1.64 1.72 2owoA1 LEU 392 HB3 0.00 0.04 -0.07 -0.04 1.64 1.57 2owoA1 LEU 392 HG 0.01 0.05 0.03 -0.04 1.64 1.68 2owoA1 LEU 392 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 2owoA1 LEU 392 HD23 0.01 0.01 0.04 -0.04 0.89 0.90 2owoA1 SER 393 H 0.01 0.06 -0.21 -0.55 8.46 7.77 2owoA1 SER 393 HA 0.00 0.07 0.36 -0.75 4.49 4.16 2owoA1 SER 393 HB2 0.00 -0.01 0.07 -0.04 3.95 3.98 2owoA1 SER 393 HB3 0.00 -0.06 -0.00 -0.04 3.93 3.84 2owoA1 GLU 394 H 0.01 0.45 -0.46 -0.55 8.60 8.05 2owoA1 GLU 394 HA -0.00 0.22 0.90 -0.75 4.29 4.65 2owoA1 GLU 394 HB2 0.01 0.03 0.06 -0.04 2.09 2.14 2owoA1 GLU 394 HB3 0.00 -0.02 0.14 -0.04 1.99 2.07 2owoA1 GLU 394 HG2 0.00 0.05 -0.10 -0.04 2.34 2.24 2owoA1 GLU 394 HG3 0.01 -0.12 -0.23 -0.04 2.34 1.95 2owoA1 ARG 395 H -0.00 0.55 -0.10 -0.55 8.46 8.36 2owoA1 ARG 395 HA -0.01 -0.06 0.40 -0.75 4.34 3.92 2owoA1 ARG 395 HB2 0.00 -0.11 0.13 -0.04 1.90 1.89 2owoA1 ARG 395 HB3 -0.00 0.04 0.11 -0.04 1.80 1.91 2owoA1 ARG 395 HG2 -0.01 0.16 -0.30 -0.04 1.67 1.48 2owoA1 ARG 395 HG3 -0.00 -0.03 -0.09 -0.04 1.67 1.50 2owoA1 ARG 395 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.13 2owoA1 ARG 395 HD3 0.00 -0.01 -0.09 -0.04 3.22 3.09 2owoA1 PRO 396 HA -0.04 0.02 0.42 -0.51 4.44 4.34 2owoA1 PRO 396 HB2 -0.06 0.12 -0.10 -0.04 2.28 2.20 2owoA1 PRO 396 HB3 -0.08 -0.05 0.11 -0.04 2.02 1.96 2owoA1 PRO 396 HG2 -0.12 0.19 0.08 -0.04 2.03 2.15 2owoA1 PRO 396 HG3 -0.09 0.04 0.11 -0.04 2.03 2.04 2owoA1 PRO 396 HD2 -0.03 0.01 -0.07 -0.04 3.68 3.55 2owoA1 PRO 396 HD3 -0.02 0.03 0.21 -0.04 3.65 3.82 2owoA1 GLU 397 H -0.03 0.10 0.14 -0.55 8.60 8.26 2owoA1 GLU 397 HA -0.01 0.08 0.35 -0.75 4.29 3.95 2owoA1 GLU 397 HB2 -0.02 -0.05 0.10 -0.04 2.09 2.08 2owoA1 GLU 397 HB3 -0.01 -0.00 0.05 -0.04 1.99 1.98 2owoA1 GLU 397 HG2 -0.01 0.04 0.07 -0.04 2.34 2.40 2owoA1 GLU 397 HG3 -0.02 -0.01 0.12 -0.04 2.34 2.39 2owoA1 ASP 398 H -0.03 0.03 -0.28 -0.55 8.40 7.57 2owoA1 ASP 398 HA -0.01 0.21 1.01 -0.75 4.63 5.08 2owoA1 ASP 398 HB2 -0.02 -0.03 -0.04 -0.04 2.71 2.59 2owoA1 ASP 398 HB3 -0.03 -0.04 0.11 -0.04 2.70 2.70 2owoA1 THR 399 H -0.01 0.27 0.13 -0.55 8.28 8.13 2owoA1 THR 399 HA -0.01 0.27 0.89 -0.75 4.39 4.79 2owoA1 THR 399 HB 0.01 -0.03 -0.12 -0.04 4.32 4.13 2owoA1 THR 399 HG23 -0.01 0.05 -0.34 -0.04 1.22 0.88 2owoA1 ARG 400 H 0.01 0.68 0.26 -0.55 8.46 8.87 2owoA1 ARG 400 HA 0.02 0.14 0.99 -0.75 4.34 4.73 2owoA1 ARG 400 HB2 0.02 -0.05 0.08 -0.04 1.90 1.92 2owoA1 ARG 400 HB3 0.02 0.01 0.07 -0.04 1.80 1.87 2owoA1 ARG 400 HG2 0.01 0.05 -0.27 -0.04 1.67 1.41 2owoA1 ARG 400 HG3 0.01 0.06 -0.13 -0.04 1.67 1.57 2owoA1 ARG 400 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 2owoA1 ARG 400 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 2owoA1 GLU 401 H 0.03 0.13 0.14 -0.55 8.60 8.35 2owoA1 GLU 401 HA 0.04 0.08 0.45 -0.75 4.29 4.10 2owoA1 GLU 401 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 2owoA1 GLU 401 HB3 0.03 -0.03 0.05 -0.04 1.99 2.01 2owoA1 GLU 401 HG2 0.05 0.05 -0.49 -0.04 2.34 1.91 2owoA1 GLU 401 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 2owoA1 VAL 402 H 0.07 0.25 0.19 -0.55 8.24 8.19 2owoA1 VAL 402 HA 0.12 0.10 0.69 -0.75 4.13 4.29 2owoA1 VAL 402 HB 0.12 0.06 0.14 -0.04 2.12 2.40 2owoA1 VAL 402 HG13 0.24 -0.02 -0.20 -0.04 0.97 0.95 2owoA1 VAL 402 HG23 0.06 -0.01 -0.10 -0.04 0.95 0.86 2owoA1 VAL 403 H 0.13 0.23 0.05 -0.55 8.24 8.10 2owoA1 VAL 403 HA 0.08 0.16 0.88 -0.75 4.13 4.49 2owoA1 VAL 403 HB 0.02 -0.01 0.09 -0.04 2.12 2.18 2owoA1 VAL 403 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.73 2owoA1 VAL 403 HG23 0.04 0.03 -0.18 -0.04 0.95 0.80 2owoA1 PHE 404 H 0.18 0.16 0.04 -0.55 8.34 8.16 2owoA1 PHE 404 HA -0.50 0.06 0.33 -0.75 4.62 3.75 2owoA1 PHE 404 HB2 -0.03 -0.02 0.09 -0.04 3.15 3.15 2owoA1 PHE 404 HB3 -0.11 0.03 -0.04 -0.04 3.06 2.90 2owoA1 PHE 404 HD2 0.04 0.07 -0.11 -0.04 7.28 7.23 2owoA1 PHE 404 HE2 0.11 -0.03 -0.08 -0.04 7.38 7.33 2owoA1 PHE 404 HZ 0.11 0.24 0.08 -0.04 7.32 7.70 2owoA1 PRO 405 HA -0.24 0.03 0.44 -0.51 4.44 4.16 2owoA1 PRO 405 HB2 -0.25 0.15 -0.06 -0.04 2.28 2.07 2owoA1 PRO 405 HB3 -0.39 0.06 0.11 -0.04 2.02 1.77 2owoA1 PRO 405 HG2 -0.64 -0.03 -0.03 -0.04 2.03 1.29 2owoA1 PRO 405 HG3 -0.80 -0.00 0.00 -0.04 2.03 1.20 2owoA1 PRO 405 HD2 -2.38 0.00 0.13 -0.04 3.68 1.39 2owoA1 PRO 405 HD3 -2.45 0.20 0.17 -0.04 3.65 1.52 2owoA1 THR 406 H -0.17 0.15 0.18 -0.55 8.28 7.89 2owoA1 THR 406 HA -0.15 0.16 0.73 -0.75 4.39 4.38 2owoA1 THR 406 HB -0.36 -0.02 0.15 -0.04 4.32 4.04 2owoA1 THR 406 HG23 -0.09 0.03 -0.03 -0.04 1.22 1.09 2owoA1 HIS 407 H -0.13 0.11 -0.04 -0.55 8.41 7.81 2owoA1 HIS 407 HA -0.02 0.24 0.80 -0.75 4.63 4.89 2owoA1 HIS 407 HB2 -0.04 -0.09 0.00 -0.04 3.26 3.09 2owoA1 HIS 407 HB3 -0.02 0.36 -0.00 -0.04 3.20 3.49 2owoA1 HIS 407 HD2 -0.02 -0.03 -0.07 -0.04 6.97 6.80 2owoA1 HIS 407 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.64 2owoA1 CYS 408 H 0.05 0.45 -0.16 -0.55 8.50 8.29 2owoA1 CYS 408 HA -0.02 0.14 0.26 -0.75 4.58 4.21 2owoA1 CYS 408 HB2 0.01 0.06 0.01 -0.04 2.97 3.00 2owoA1 CYS 408 HB3 0.02 -0.11 0.04 -0.04 2.97 2.89 2owoA1 PRO 409 HA 0.00 0.17 0.43 -0.51 4.44 4.53 2owoA1 PRO 409 HB2 0.02 0.01 0.05 -0.04 2.28 2.32 2owoA1 PRO 409 HB3 0.02 0.06 0.18 -0.04 2.02 2.23 2owoA1 PRO 409 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 2owoA1 PRO 409 HG3 -0.07 0.11 0.10 -0.04 2.03 2.13 2owoA1 PRO 409 HD2 -0.01 0.03 0.10 -0.04 3.68 3.76 2owoA1 PRO 409 HD3 -0.07 0.15 0.13 -0.04 3.65 3.82 2owoA1 VAL 410 H 0.01 -0.17 -0.61 -0.55 8.24 6.92 2owoA1 VAL 410 HA 0.00 0.37 1.05 -0.75 4.13 4.79 2owoA1 VAL 410 HB 0.01 -0.21 0.14 -0.04 2.12 2.01 2owoA1 VAL 410 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.87 2owoA1 VAL 410 HG23 0.01 0.03 -0.08 -0.04 0.95 0.86 2owoA1 CYS 411 H 0.01 -0.06 0.08 -0.55 8.50 7.99 2owoA1 CYS 411 HA 0.00 0.33 0.76 -0.75 4.58 4.92 2owoA1 CYS 411 HB2 0.01 0.17 0.07 -0.04 2.97 3.18 2owoA1 CYS 411 HB3 0.01 -0.14 0.09 -0.04 2.97 2.88 2owoA1 GLY 412 H 0.01 0.21 -0.22 -0.55 8.43 7.88 2owoA1 GLY 412 HA2 0.01 0.19 0.24 -0.51 4.01 3.95 2owoA1 GLY 412 HA3 -0.02 0.11 0.30 -0.51 4.01 3.89 2owoA1 SER 413 H 0.02 -0.09 -0.66 -0.55 8.46 7.18 2owoA1 SER 413 HA 0.03 0.15 0.33 -0.75 4.49 4.24 2owoA1 SER 413 HB2 0.03 -0.21 0.03 -0.04 3.95 3.76 2owoA1 SER 413 HB3 0.03 0.02 0.11 -0.04 3.93 4.05 2owoA1 ASP 414 H 0.06 0.09 0.17 -0.55 8.40 8.18 2owoA1 ASP 414 HA 0.18 0.28 0.75 -0.75 4.63 5.09 2owoA1 ASP 414 HB2 0.05 -0.08 0.09 -0.04 2.71 2.72 2owoA1 ASP 414 HB3 0.03 0.13 0.07 -0.04 2.70 2.89 2owoA1 VAL 415 H -0.06 0.60 0.21 -0.55 8.24 8.44 2owoA1 VAL 415 HA 0.01 0.14 0.71 -0.75 4.13 4.24 2owoA1 VAL 415 HB -0.05 0.06 -0.06 -0.04 2.12 2.03 2owoA1 VAL 415 HG13 0.06 -0.00 -0.33 -0.04 0.97 0.66 2owoA1 VAL 415 HG23 -0.04 0.00 -0.63 -0.04 0.95 0.23 2owoA1 GLU 416 H 0.02 0.82 0.31 -0.55 8.60 9.20 2owoA1 GLU 416 HA 0.00 0.18 0.95 -0.75 4.29 4.66 2owoA1 GLU 416 HB2 0.01 0.02 -0.07 -0.04 2.09 2.02 2owoA1 GLU 416 HB3 0.02 0.06 0.09 -0.04 1.99 2.11 2owoA1 GLU 416 HG2 0.01 -0.07 -0.53 -0.04 2.34 1.71 2owoA1 GLU 416 HG3 0.01 0.01 -0.13 -0.04 2.34 2.19 2owoA1 ARG 417 H -0.01 0.27 0.03 -0.55 8.46 8.20 2owoA1 ARG 417 HA -0.01 0.25 0.80 -0.75 4.34 4.62 2owoA1 ARG 417 HB2 -0.03 -0.03 -0.10 -0.04 1.90 1.70 2owoA1 ARG 417 HB3 -0.03 -0.01 0.12 -0.04 1.80 1.84 2owoA1 ARG 417 HG2 -0.07 -0.05 -0.06 -0.04 1.67 1.45 2owoA1 ARG 417 HG3 -0.04 0.06 -0.21 -0.04 1.67 1.44 2owoA1 ARG 417 HD2 -0.05 0.10 -0.46 -0.04 3.22 2.77 2owoA1 ARG 417 HD3 -0.12 -0.10 -0.20 -0.04 3.22 2.75 2owoA1 VAL 418 H -0.00 0.20 -0.02 -0.55 8.24 7.86 2owoA1 VAL 418 HA -0.00 0.03 0.44 -0.75 4.13 3.84 2owoA1 VAL 418 HB 0.00 -0.03 0.03 -0.04 2.12 2.09 2owoA1 VAL 418 HG13 0.00 0.05 -0.05 -0.04 0.97 0.93 2owoA1 VAL 418 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 2owoA1 GLU 419 H -0.00 0.09 0.17 -0.55 8.60 8.32 2owoA1 GLU 419 HA -0.01 0.04 0.41 -0.75 4.29 3.97 2owoA1 GLU 419 HB2 -0.01 0.03 0.03 -0.04 2.09 2.11 2owoA1 GLU 419 HB3 -0.01 0.03 0.16 -0.04 1.99 2.13 2owoA1 GLU 419 HG2 -0.00 -0.05 0.14 -0.04 2.34 2.39 2owoA1 GLU 419 HG3 -0.00 0.00 0.11 -0.04 2.34 2.40 2owoA1 GLY 420 H -0.02 0.13 0.18 -0.55 8.43 8.18 2owoA1 GLY 420 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.84 2owoA1 GLY 420 HA3 -0.01 0.07 0.48 -0.51 4.01 4.04 2owoA1 GLU 421 H -0.01 0.62 -0.45 -0.55 8.60 8.21 2owoA1 GLU 421 HA -0.01 0.10 0.79 -0.75 4.29 4.41 2owoA1 GLU 421 HB2 -0.00 -0.13 0.11 -0.04 2.09 2.02 2owoA1 GLU 421 HB3 -0.00 0.03 -0.04 -0.04 1.99 1.94 2owoA1 GLU 421 HG2 -0.01 0.25 0.06 -0.04 2.34 2.60 2owoA1 GLU 421 HG3 -0.01 0.03 -0.30 -0.04 2.34 2.02 2owoA1 ALA 422 H -0.02 0.08 0.17 -0.55 8.40 8.09 2owoA1 ALA 422 HA -0.05 0.21 0.75 -0.75 4.34 4.50 2owoA1 ALA 422 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 2owoA1 VAL 423 H -0.01 0.01 0.04 -0.55 8.24 7.73 2owoA1 VAL 423 HA 0.01 0.12 0.74 -0.75 4.13 4.24 2owoA1 VAL 423 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 2owoA1 VAL 423 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 2owoA1 VAL 423 HG23 0.01 -0.01 0.02 -0.04 0.95 0.94 2owoA1 ALA 424 H 0.06 0.18 0.29 -0.55 8.40 8.39 2owoA1 ALA 424 HA 0.02 0.38 0.93 -0.75 4.34 4.92 2owoA1 ALA 424 HB3 0.12 0.00 -0.02 -0.04 1.41 1.46 2owoA1 ARG 425 H 0.04 0.57 0.29 -0.55 8.46 8.81 2owoA1 ARG 425 HA 0.05 0.19 0.75 -0.75 4.34 4.58 2owoA1 ARG 425 HB2 0.02 0.04 -0.16 -0.04 1.90 1.76 2owoA1 ARG 425 HB3 0.03 -0.10 -0.44 -0.04 1.80 1.25 2owoA1 ARG 425 HG2 0.02 -0.00 -0.18 -0.04 1.67 1.47 2owoA1 ARG 425 HG3 0.02 -0.02 -0.08 -0.04 1.67 1.55 2owoA1 ARG 425 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.10 2owoA1 ARG 425 HD3 0.01 0.16 -0.00 -0.04 3.22 3.35 2owoA1 CYS 426 H 0.02 0.59 0.24 -0.55 8.50 8.80 2owoA1 CYS 426 HA 0.02 0.15 0.57 -0.75 4.58 4.56 2owoA1 CYS 426 HB2 0.01 0.01 0.08 -0.04 2.97 3.03 2owoA1 CYS 426 HB3 0.01 0.07 0.20 -0.04 2.97 3.21 2owoA1 THR 427 H 0.02 0.40 0.23 -0.55 8.28 8.38 2owoA1 THR 427 HA 0.02 0.23 0.83 -0.75 4.39 4.71 2owoA1 THR 427 HB 0.02 0.01 0.14 -0.04 4.32 4.44 2owoA1 THR 427 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14 2owoA1 GLY 428 H 0.02 -0.00 -0.09 -0.55 8.43 7.81 2owoA1 GLY 428 HA2 0.01 0.13 0.38 -0.51 4.01 4.03 2owoA1 GLY 428 HA3 0.01 -0.06 0.27 -0.51 4.01 3.72 2owoA1 GLY 429 H 0.01 0.10 -0.34 -0.55 8.43 7.65 2owoA1 GLY 429 HA2 0.01 0.12 0.25 -0.51 4.01 3.88 2owoA1 GLY 429 HA3 0.01 0.10 0.42 -0.51 4.01 4.03 2owoA1 LEU 430 H 0.01 0.20 0.23 -0.55 8.37 8.26 2owoA1 LEU 430 HA 0.01 0.12 0.43 -0.75 4.35 4.17 2owoA1 LEU 430 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 2owoA1 LEU 430 HB3 0.01 0.07 0.12 -0.04 1.64 1.80 2owoA1 LEU 430 HG 0.01 -0.09 0.09 -0.04 1.64 1.61 2owoA1 LEU 430 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 2owoA1 LEU 430 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 2owoA1 ILE 431 H 0.01 0.30 -0.45 -0.55 8.25 7.56 2owoA1 ILE 431 HA 0.01 0.16 0.48 -0.75 4.18 4.08 2owoA1 ILE 431 HB 0.01 -0.10 0.02 -0.04 1.89 1.77 2owoA1 ILE 431 HG12 0.00 0.01 0.03 -0.04 1.49 1.48 2owoA1 ILE 431 HG13 0.00 -0.09 0.10 -0.04 1.21 1.18 2owoA1 ILE 431 HG23 0.00 -0.01 0.02 -0.04 0.93 0.91 2owoA1 ILE 431 HD13 0.00 0.01 0.10 -0.04 0.88 0.96 2owoA1 CYS 432 H 0.01 0.20 -0.47 -0.55 8.50 7.70 2owoA1 CYS 432 HA 0.01 0.04 0.50 -0.75 4.58 4.37 2owoA1 CYS 432 HB2 0.01 -0.10 0.03 -0.04 2.97 2.87 2owoA1 CYS 432 HB3 0.01 0.24 0.10 -0.04 2.97 3.28 2owoA1 GLY 433 H 0.01 0.20 0.18 -0.55 8.43 8.27 2owoA1 GLY 433 HA2 0.01 0.20 0.36 -0.51 4.01 4.08 2owoA1 GLY 433 HA3 0.01 0.14 0.30 -0.51 4.01 3.95 2owoA1 ALA 434 H 0.01 -0.01 -0.17 -0.55 8.40 7.68 2owoA1 ALA 434 HA 0.00 0.13 0.44 -0.75 4.34 4.16 2owoA1 ALA 434 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2owoA1 GLN 435 H 0.01 0.00 -0.29 -0.55 8.47 7.64 2owoA1 GLN 435 HA -0.00 0.05 0.27 -0.75 4.36 3.92 2owoA1 GLN 435 HB2 0.01 0.18 0.09 -0.04 2.15 2.38 2owoA1 GLN 435 HB3 0.00 0.14 0.02 -0.04 2.02 2.14 2owoA1 GLN 435 HG2 0.00 0.17 -0.01 -0.04 2.40 2.52 2owoA1 GLN 435 HG3 0.01 -0.21 -0.00 -0.04 2.39 2.14 2owoA1 GLN 435 HE21 0.01 0.03 -0.10 -0.04 6.97 6.86 2owoA1 GLN 435 HE22 0.01 -0.14 -0.01 -0.04 7.69 7.51 2owoA1 ARG 436 H 0.01 0.48 -0.20 -0.55 8.46 8.20 2owoA1 ARG 436 HA 0.01 0.05 0.33 -0.75 4.34 3.98 2owoA1 ARG 436 HB2 0.01 0.03 0.11 -0.04 1.90 2.01 2owoA1 ARG 436 HB3 0.01 0.01 -0.05 -0.04 1.80 1.73 2owoA1 ARG 436 HG2 0.03 -0.00 0.03 -0.04 1.67 1.68 2owoA1 ARG 436 HG3 0.02 0.06 -0.04 -0.04 1.67 1.66 2owoA1 ARG 436 HD2 0.04 0.22 -0.03 -0.04 3.22 3.41 2owoA1 ARG 436 HD3 0.03 -0.12 -0.20 -0.04 3.22 2.89 2owoA1 LYS 437 H 0.00 0.54 -0.25 -0.55 8.42 8.16 2owoA1 LYS 437 HA 0.00 0.04 0.31 -0.75 4.32 3.92 2owoA1 LYS 437 HB2 0.00 0.05 0.18 -0.04 1.87 2.07 2owoA1 LYS 437 HB3 0.00 -0.08 -0.06 -0.04 1.79 1.61 2owoA1 LYS 437 HG2 -0.01 -0.00 -0.05 -0.04 1.46 1.36 2owoA1 LYS 437 HG3 -0.00 0.16 0.09 -0.04 1.46 1.66 2owoA1 LYS 437 HD2 -0.00 -0.08 -0.08 -0.04 1.69 1.49 2owoA1 LYS 437 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.56 2owoA1 LYS 437 HE2 -0.02 0.10 0.05 -0.04 2.99 3.08 2owoA1 LYS 437 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 2owoA1 GLU 438 H 0.01 0.72 -0.04 -0.55 8.60 8.74 2owoA1 GLU 438 HA 0.02 -0.02 0.38 -0.75 4.29 3.92 2owoA1 GLU 438 HB2 -0.00 0.08 -0.02 -0.04 2.09 2.11 2owoA1 GLU 438 HB3 -0.01 -0.20 0.06 -0.04 1.99 1.80 2owoA1 GLU 438 HG2 0.00 0.24 0.09 -0.04 2.34 2.63 2owoA1 GLU 438 HG3 -0.00 0.08 0.11 -0.04 2.34 2.48 2owoA1 SER 439 H 0.01 0.69 -0.34 -0.55 8.46 8.28 2owoA1 SER 439 HA 0.04 -0.03 0.47 -0.75 4.49 4.22 2owoA1 SER 439 HB2 0.01 0.04 0.11 -0.04 3.95 4.07 2owoA1 SER 439 HB3 0.01 0.13 0.17 -0.04 3.93 4.19 2owoA1 LEU 440 H 0.02 0.68 -0.01 -0.55 8.37 8.51 2owoA1 LEU 440 HA 0.04 0.03 0.39 -0.75 4.35 4.06 2owoA1 LEU 440 HB2 0.01 0.09 0.06 -0.04 1.64 1.76 2owoA1 LEU 440 HB3 0.00 -0.05 -0.08 -0.04 1.64 1.47 2owoA1 LEU 440 HG -0.02 0.18 -0.04 -0.04 1.64 1.71 2owoA1 LEU 440 HD13 -0.03 -0.02 -0.24 -0.04 0.93 0.60 2owoA1 LEU 440 HD23 -0.11 -0.03 -0.24 -0.04 0.89 0.48 2owoA1 LYS 441 H 0.05 0.61 -0.28 -0.55 8.42 8.24 2owoA1 LYS 441 HA 0.04 0.02 0.31 -0.75 4.32 3.94 2owoA1 LYS 441 HB2 0.03 0.24 0.07 -0.04 1.87 2.16 2owoA1 LYS 441 HB3 0.05 0.03 0.01 -0.04 1.79 1.84 2owoA1 LYS 441 HG2 0.03 -0.03 -0.07 -0.04 1.46 1.34 2owoA1 LYS 441 HG3 0.02 -0.00 -0.14 -0.04 1.46 1.30 2owoA1 LYS 441 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.60 2owoA1 LYS 441 HD3 0.01 -0.13 -0.05 -0.04 1.68 1.47 2owoA1 LYS 441 HE2 0.01 0.00 -0.11 -0.04 2.99 2.85 2owoA1 LYS 441 HE3 0.01 0.11 -0.30 -0.04 2.99 2.77 2owoA1 HIS 442 H 0.14 0.50 -0.25 -0.55 8.41 8.25 2owoA1 HIS 442 HA -0.03 -0.08 0.41 -0.75 4.63 4.17 2owoA1 HIS 442 HB2 -0.05 -0.05 0.15 -0.04 3.26 3.27 2owoA1 HIS 442 HB3 -0.05 0.23 0.18 -0.04 3.20 3.52 2owoA1 HIS 442 HD2 -0.07 -0.07 0.03 -0.04 6.97 6.82 2owoA1 HIS 442 HE1 -0.79 0.10 -0.02 -0.04 7.75 6.99 2owoA1 PHE 443 H 0.18 0.44 -0.18 -0.55 8.34 8.22 2owoA1 PHE 443 HA -0.19 0.10 0.49 -0.75 4.62 4.27 2owoA1 PHE 443 HB2 -0.03 0.08 0.13 -0.04 3.15 3.29 2owoA1 PHE 443 HB3 -0.02 0.10 0.14 -0.04 3.06 3.24 2owoA1 PHE 443 HD2 -0.03 0.14 -0.16 -0.04 7.28 7.20 2owoA1 PHE 443 HE2 0.12 0.02 -0.11 -0.04 7.38 7.37 2owoA1 PHE 443 HZ 0.33 0.02 -0.09 -0.04 7.32 7.54 2owoA1 VAL 444 H 0.10 0.42 -0.33 -0.55 8.24 7.89 2owoA1 VAL 444 HA -0.02 0.06 0.56 -0.75 4.13 3.97 2owoA1 VAL 444 HB 0.05 0.10 0.06 -0.04 2.12 2.29 2owoA1 VAL 444 HG13 0.02 -0.06 0.06 -0.04 0.97 0.94 2owoA1 VAL 444 HG23 0.13 0.01 -0.04 -0.04 0.95 1.01 2owoA1 SER 445 H -0.10 0.31 -0.41 -0.55 8.46 7.73 2owoA1 SER 445 HA -0.01 0.06 0.34 -0.75 4.49 4.13 2owoA1 SER 445 HB2 0.02 -0.16 0.12 -0.04 3.95 3.89 2owoA1 SER 445 HB3 -0.00 0.10 0.14 -0.04 3.93 4.12 2owoA1 ARG 446 H 0.01 0.11 0.14 -0.55 8.46 8.17 2owoA1 ARG 446 HA -0.00 0.13 0.36 -0.75 4.34 4.07 2owoA1 ARG 446 HB2 0.01 0.02 0.10 -0.04 1.90 1.99 2owoA1 ARG 446 HB3 0.02 -0.05 0.10 -0.04 1.80 1.82 2owoA1 ARG 446 HG2 0.01 -0.01 -0.14 -0.04 1.67 1.48 2owoA1 ARG 446 HG3 0.00 0.07 0.03 -0.04 1.67 1.73 2owoA1 ARG 446 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 2owoA1 ARG 446 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2owoA1 ARG 447 H 0.05 0.02 -0.25 -0.55 8.46 7.72 2owoA1 ARG 447 HA -0.01 0.22 0.76 -0.75 4.34 4.55 2owoA1 ARG 447 HB2 0.12 -0.05 0.01 -0.04 1.90 1.95 2owoA1 ARG 447 HB3 -0.14 -0.01 0.14 -0.04 1.80 1.75 2owoA1 ARG 447 HG2 -0.04 0.10 0.01 -0.04 1.67 1.69 2owoA1 ARG 447 HG3 0.01 -0.10 -0.08 -0.04 1.67 1.45 2owoA1 ARG 447 HD2 -0.00 -0.05 0.00 -0.04 3.22 3.13 2owoA1 ARG 447 HD3 -0.11 -0.02 0.02 -0.04 3.22 3.07 2owoA1 ALA 448 H -0.02 0.31 -0.54 -0.55 8.40 7.61 2owoA1 ALA 448 HA 0.03 0.13 0.78 -0.75 4.34 4.53 2owoA1 ALA 448 HB3 -0.35 0.01 0.10 -0.04 1.41 1.13 2owoA1 MET 449 H -0.32 0.58 0.21 -0.55 8.47 8.39 2owoA1 MET 449 HA -0.07 0.11 0.52 -0.75 4.52 4.32 2owoA1 MET 449 HB2 -0.31 0.06 0.07 -0.04 2.15 1.94 2owoA1 MET 449 HB3 0.00 0.03 0.02 -0.04 2.03 2.05 2owoA1 MET 449 HG2 -1.02 -0.00 0.04 -0.04 2.63 1.61 2owoA1 MET 449 HG3 -0.78 -0.06 -0.05 -0.04 2.56 1.63 2owoA1 MET 449 HE3 0.27 0.06 -0.07 -0.04 2.10 2.31 2owoA1 ASP 450 H -0.06 0.28 -0.42 -0.55 8.40 7.64 2owoA1 ASP 450 HA -0.01 -0.03 0.02 -0.75 4.63 3.86 2owoA1 ASP 450 HB2 -0.00 0.13 -0.19 -0.04 2.71 2.61 2owoA1 ASP 450 HB3 0.01 0.15 -0.08 -0.04 2.70 2.74 2owoA1 VAL 451 H 0.00 0.30 -0.08 -0.55 8.24 7.91 2owoA1 VAL 451 HA 0.04 0.24 0.67 -0.75 4.13 4.33 2owoA1 VAL 451 HB 0.01 -0.09 0.13 -0.04 2.12 2.13 2owoA1 VAL 451 HG13 -0.00 0.01 -0.26 -0.04 0.97 0.68 2owoA1 VAL 451 HG23 0.04 0.02 -0.16 -0.04 0.95 0.81 2owoA1 ASP 452 H 0.03 0.29 0.10 -0.55 8.40 8.27 2owoA1 ASP 452 HA 0.02 -0.03 0.31 -0.75 4.63 4.17 2owoA1 ASP 452 HB2 0.03 0.03 0.11 -0.04 2.71 2.83 2owoA1 ASP 452 HB3 0.02 -0.04 -0.01 -0.04 2.70 2.63 2owoA1 GLY 453 H 0.02 0.09 0.09 -0.55 8.43 8.08 2owoA1 GLY 453 HA2 0.02 -0.04 0.32 -0.51 4.01 3.79 2owoA1 GLY 453 HA3 0.02 0.19 0.63 -0.51 4.01 4.33 2owoA1 MET 454 H 0.01 0.52 -0.31 -0.55 8.47 8.15 2owoA1 MET 454 HA 0.00 0.03 0.70 -0.75 4.52 4.51 2owoA1 MET 454 HB2 0.01 0.15 0.14 -0.04 2.15 2.41 2owoA1 MET 454 HB3 0.00 -0.05 -0.04 -0.04 2.03 1.90 2owoA1 MET 454 HG2 -0.00 -0.05 -0.24 -0.04 2.63 2.30 2owoA1 MET 454 HG3 -0.01 0.09 -0.11 -0.04 2.56 2.49 2owoA1 MET 454 HE3 -0.01 -0.02 -0.13 -0.04 2.10 1.90 2owoA1 GLY 455 H 0.01 0.13 0.14 -0.55 8.43 8.16 2owoA1 GLY 455 HA2 0.01 0.29 0.83 -0.51 4.01 4.63 2owoA1 GLY 455 HA3 0.01 0.00 0.27 -0.51 4.01 3.79 2owoA1 ASP 456 H 0.01 0.20 0.12 -0.55 8.40 8.17 2owoA1 ASP 456 HA 0.00 0.11 0.32 -0.75 4.63 4.31 2owoA1 ASP 456 HB2 0.00 -0.02 0.10 -0.04 2.71 2.75 2owoA1 ASP 456 HB3 -0.00 0.04 -0.01 -0.04 2.70 2.70 2owoA1 LYS 457 H -0.00 0.09 -0.18 -0.55 8.42 7.77 2owoA1 LYS 457 HA -0.01 0.09 0.43 -0.75 4.32 4.08 2owoA1 LYS 457 HB2 -0.00 -0.00 0.05 -0.04 1.87 1.88 2owoA1 LYS 457 HB3 -0.01 0.09 -0.03 -0.04 1.79 1.79 2owoA1 LYS 457 HG2 -0.00 -0.10 0.04 -0.04 1.46 1.36 2owoA1 LYS 457 HG3 -0.00 0.08 0.00 -0.04 1.46 1.50 2owoA1 LYS 457 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.68 2owoA1 LYS 457 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 2owoA1 LYS 457 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.87 2owoA1 LYS 457 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 2owoA1 ILE 458 H -0.00 0.08 -0.09 -0.55 8.25 7.69 2owoA1 ILE 458 HA -0.01 0.12 0.42 -0.75 4.18 3.96 2owoA1 ILE 458 HB -0.00 0.06 0.11 -0.04 1.89 2.01 2owoA1 ILE 458 HG12 0.00 0.06 -0.05 -0.04 1.49 1.47 2owoA1 ILE 458 HG13 -0.00 -0.01 -0.20 -0.04 1.21 0.95 2owoA1 ILE 458 HG23 -0.00 0.02 0.09 -0.04 0.93 1.00 2owoA1 ILE 458 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 2owoA1 ILE 459 H -0.01 0.45 -0.25 -0.55 8.25 7.89 2owoA1 ILE 459 HA -0.01 0.07 0.35 -0.75 4.18 3.83 2owoA1 ILE 459 HB -0.00 0.05 -0.01 -0.04 1.89 1.89 2owoA1 ILE 459 HG12 0.00 0.07 -0.16 -0.04 1.49 1.37 2owoA1 ILE 459 HG13 0.01 -0.00 -0.26 -0.04 1.21 0.92 2owoA1 ILE 459 HG23 -0.00 0.00 -0.20 -0.04 0.93 0.69 2owoA1 ILE 459 HD13 -0.00 0.00 -0.17 -0.04 0.88 0.67 2owoA1 ASP 460 H -0.01 0.53 -0.12 -0.55 8.40 8.25 2owoA1 ASP 460 HA -0.02 -0.00 0.39 -0.75 4.63 4.24 2owoA1 ASP 460 HB2 -0.01 0.10 0.16 -0.04 2.71 2.92 2owoA1 ASP 460 HB3 -0.02 0.09 0.18 -0.04 2.70 2.90 2owoA1 GLN 461 H -0.04 0.52 -0.17 -0.55 8.47 8.24 2owoA1 GLN 461 HA -0.07 0.02 0.45 -0.75 4.36 4.00 2owoA1 GLN 461 HB2 -0.05 0.01 0.12 -0.04 2.15 2.20 2owoA1 GLN 461 HB3 -0.06 0.13 0.11 -0.04 2.02 2.17 2owoA1 GLN 461 HG2 -0.15 0.05 -0.11 -0.04 2.40 2.15 2owoA1 GLN 461 HG3 -0.11 -0.03 0.09 -0.04 2.39 2.30 2owoA1 GLN 461 HE21 -0.02 -0.01 0.12 -0.04 6.97 7.02 2owoA1 GLN 461 HE22 -0.04 0.11 0.02 -0.04 7.69 7.74 2owoA1 LEU 462 H -0.05 0.45 -0.25 -0.55 8.37 7.98 2owoA1 LEU 462 HA -0.14 0.05 0.39 -0.75 4.35 3.90 2owoA1 LEU 462 HB2 -0.03 0.09 0.11 -0.04 1.64 1.77 2owoA1 LEU 462 HB3 -0.01 -0.09 -0.08 -0.04 1.64 1.43 2owoA1 LEU 462 HG -0.01 0.22 0.05 -0.04 1.64 1.87 2owoA1 LEU 462 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.73 2owoA1 LEU 462 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.87 2owoA1 VAL 463 H -0.05 0.49 -0.23 -0.55 8.24 7.90 2owoA1 VAL 463 HA -0.04 0.13 0.58 -0.75 4.13 4.04 2owoA1 VAL 463 HB -0.02 0.09 0.11 -0.04 2.12 2.25 2owoA1 VAL 463 HG13 -0.00 -0.00 -0.05 -0.04 0.97 0.88 2owoA1 VAL 463 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 2owoA1 GLU 464 H -0.06 0.42 -0.13 -0.55 8.60 8.28 2owoA1 GLU 464 HA -0.03 0.01 0.46 -0.75 4.29 3.98 2owoA1 GLU 464 HB2 -0.05 0.22 0.17 -0.04 2.09 2.39 2owoA1 GLU 464 HB3 -0.08 0.03 0.14 -0.04 1.99 2.04 2owoA1 GLU 464 HG2 -0.04 -0.05 -0.00 -0.04 2.34 2.21 2owoA1 GLU 464 HG3 -0.04 0.00 -0.01 -0.04 2.34 2.25 2owoA1 LYS 465 H -0.18 0.62 -0.10 -0.55 8.42 8.20 2owoA1 LYS 465 HA -0.11 0.10 0.58 -0.75 4.32 4.14 2owoA1 LYS 465 HB2 -0.70 0.06 0.09 -0.04 1.87 1.28 2owoA1 LYS 465 HB3 -0.53 -0.02 0.16 -0.04 1.79 1.35 2owoA1 LYS 465 HG2 -0.16 -0.02 -0.01 -0.04 1.46 1.23 2owoA1 LYS 465 HG3 -0.22 0.03 0.06 -0.04 1.46 1.29 2owoA1 LYS 465 HD2 -0.39 0.01 0.01 -0.04 1.69 1.28 2owoA1 LYS 465 HD3 -0.25 0.00 0.03 -0.04 1.68 1.42 2owoA1 LYS 465 HE2 -0.09 -0.02 0.01 -0.04 2.99 2.86 2owoA1 LYS 465 HE3 -0.11 -0.07 0.04 -0.04 2.99 2.81 2owoA1 GLU 466 H -0.04 0.29 -1.04 -0.55 8.60 7.26 2owoA1 GLU 466 HA 0.01 0.10 0.26 -0.75 4.29 3.91 2owoA1 GLU 466 HB2 0.12 0.08 -0.21 -0.04 2.09 2.03 2owoA1 GLU 466 HB3 0.26 -0.07 0.14 -0.04 1.99 2.28 2owoA1 GLU 466 HG2 0.05 0.11 -0.10 -0.04 2.34 2.36 2owoA1 GLU 466 HG3 0.09 -0.08 -0.03 -0.04 2.34 2.28 2owoA1 TYR 467 H 0.01 0.49 -0.19 -0.55 8.29 8.05 2owoA1 TYR 467 HA -0.08 0.12 0.63 -0.75 4.56 4.47 2owoA1 TYR 467 HB2 -0.07 0.02 0.10 -0.04 3.06 3.06 2owoA1 TYR 467 HB3 -0.07 -0.07 -0.06 -0.04 2.98 2.74 2owoA1 TYR 467 HD2 -0.03 0.06 -0.18 -0.04 7.15 6.96 2owoA1 TYR 467 HE2 -0.01 0.07 -0.02 -0.04 6.85 6.85 2owoA1 VAL 468 H -0.11 0.32 -0.06 -0.55 8.24 7.83 2owoA1 VAL 468 HA -0.18 0.15 0.84 -0.75 4.13 4.18 2owoA1 VAL 468 HB -0.07 -0.01 -0.18 -0.04 2.12 1.82 2owoA1 VAL 468 HG13 -0.07 -0.03 -0.24 -0.04 0.97 0.59 2owoA1 VAL 468 HG23 -0.02 0.02 -0.34 -0.04 0.95 0.57 2owoA1 HIS 469 H -0.07 -0.06 0.15 -0.55 8.41 7.89 2owoA1 HIS 469 HA 0.00 0.24 0.86 -0.75 4.63 4.97 2owoA1 HIS 469 HB2 0.01 -0.05 -0.01 -0.04 3.26 3.17 2owoA1 HIS 469 HB3 0.01 -0.00 0.03 -0.04 3.20 3.19 2owoA1 HIS 469 HD2 0.02 -0.03 -0.11 -0.04 6.97 6.80 2owoA1 HIS 469 HE1 0.03 0.01 -0.06 -0.04 7.75 7.69 2owoA1 THR 470 H 0.02 -0.01 0.21 -0.55 8.28 7.96 2owoA1 THR 470 HA -0.02 0.28 0.70 -0.75 4.39 4.60 2owoA1 THR 470 HB -0.01 0.04 0.12 -0.04 4.32 4.43 2owoA1 THR 470 HG23 0.04 0.02 -0.19 -0.04 1.22 1.05 2owoA1 PRO 471 HA -0.43 0.08 0.36 -0.51 4.44 3.94 2owoA1 PRO 471 HB2 -0.37 0.03 0.03 -0.04 2.28 1.93 2owoA1 PRO 471 HB3 -2.05 0.11 0.04 -0.04 2.02 0.08 2owoA1 PRO 471 HG2 -0.28 0.12 0.04 -0.04 2.03 1.87 2owoA1 PRO 471 HG3 -0.47 0.07 0.03 -0.04 2.03 1.62 2owoA1 PRO 471 HD2 -0.09 0.09 0.19 -0.04 3.68 3.82 2owoA1 PRO 471 HD3 -0.10 0.17 0.18 -0.04 3.65 3.86 2owoA1 ALA 472 H -0.00 0.09 -0.29 -0.55 8.40 7.65 2owoA1 ALA 472 HA 0.26 0.14 0.32 -0.75 4.34 4.31 2owoA1 ALA 472 HB3 0.09 0.03 -0.03 -0.04 1.41 1.45 2owoA1 ASP 473 H 0.03 0.20 -0.21 -0.55 8.40 7.87 2owoA1 ASP 473 HA 0.05 0.07 0.39 -0.75 4.63 4.39 2owoA1 ASP 473 HB2 -0.03 0.02 0.15 -0.04 2.71 2.80 2owoA1 ASP 473 HB3 -0.03 0.19 0.16 -0.04 2.70 2.98 2owoA1 LEU 474 H -0.04 0.42 -0.41 -0.55 8.37 7.80 2owoA1 LEU 474 HA -0.11 -0.01 0.34 -0.75 4.35 3.82 2owoA1 LEU 474 HB2 -0.39 0.25 0.09 -0.04 1.64 1.55 2owoA1 LEU 474 HB3 -0.40 -0.01 -0.04 -0.04 1.64 1.14 2owoA1 LEU 474 HG -0.13 -0.05 -0.03 -0.04 1.64 1.38 2owoA1 LEU 474 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.79 2owoA1 LEU 474 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.66 2owoA1 PHE 475 H 0.21 0.39 -0.24 -0.55 8.34 8.15 2owoA1 PHE 475 HA 0.05 0.14 0.66 -0.75 4.62 4.72 2owoA1 PHE 475 HB2 0.06 0.05 0.06 -0.04 3.15 3.28 2owoA1 PHE 475 HB3 0.07 0.05 0.10 -0.04 3.06 3.23 2owoA1 PHE 475 HD2 0.09 0.04 -0.04 -0.04 7.28 7.32 2owoA1 PHE 475 HE2 0.21 0.08 -0.11 -0.04 7.38 7.53 2owoA1 PHE 475 HZ 0.32 0.02 -0.13 -0.04 7.32 7.49 2owoA1 LYS 476 H 0.09 0.27 -0.30 -0.55 8.42 7.92 2owoA1 LYS 476 HA 0.07 0.12 0.62 -0.75 4.32 4.37 2owoA1 LYS 476 HB2 0.03 0.10 0.08 -0.04 1.87 2.04 2owoA1 LYS 476 HB3 0.03 -0.07 0.07 -0.04 1.79 1.78 2owoA1 LYS 476 HG2 0.07 0.02 -0.04 -0.04 1.46 1.47 2owoA1 LYS 476 HG3 0.10 0.12 -0.04 -0.04 1.46 1.59 2owoA1 LYS 476 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.65 2owoA1 LYS 476 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2owoA1 LYS 476 HE2 0.07 -0.05 -0.24 -0.04 2.99 2.74 2owoA1 LYS 476 HE3 0.05 -0.05 -0.08 -0.04 2.99 2.87 2owoA1 LEU 477 H 0.01 0.19 -0.34 -0.55 8.37 7.69 2owoA1 LEU 477 HA -0.03 -0.04 0.38 -0.75 4.35 3.90 2owoA1 LEU 477 HB2 -0.02 0.17 0.02 -0.04 1.64 1.77 2owoA1 LEU 477 HB3 -0.00 -0.09 -0.05 -0.04 1.64 1.46 2owoA1 LEU 477 HG -0.02 0.21 0.04 -0.04 1.64 1.83 2owoA1 LEU 477 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 2owoA1 LEU 477 HD23 0.00 -0.03 -0.09 -0.04 0.89 0.74 2owoA1 THR 478 H -0.02 0.07 0.20 -0.55 8.28 7.98 2owoA1 THR 478 HA 0.01 0.32 0.90 -0.75 4.39 4.86 2owoA1 THR 478 HB 0.01 -0.07 0.14 -0.04 4.32 4.36 2owoA1 THR 478 HG23 -0.00 0.09 -0.07 -0.04 1.22 1.20 2owoA1 ALA 479 H 0.01 0.24 0.13 -0.55 8.40 8.24 2owoA1 ALA 479 HA 0.02 0.11 0.31 -0.75 4.34 4.02 2owoA1 ALA 479 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2owoA1 GLY 480 H 0.01 0.10 -0.18 -0.55 8.43 7.81 2owoA1 GLY 480 HA2 0.01 0.06 0.32 -0.51 4.01 3.90 2owoA1 GLY 480 HA3 0.00 0.07 0.26 -0.51 4.01 3.83 2owoA1 LYS 481 H -0.01 0.11 -0.23 -0.55 8.42 7.73 2owoA1 LYS 481 HA 0.00 0.11 0.43 -0.75 4.32 4.11 2owoA1 LYS 481 HB2 -0.10 -0.06 0.10 -0.04 1.87 1.77 2owoA1 LYS 481 HB3 -0.07 0.04 0.01 -0.04 1.79 1.73 2owoA1 LYS 481 HG2 -0.38 0.03 -0.01 -0.04 1.46 1.06 2owoA1 LYS 481 HG3 -0.20 -0.01 0.05 -0.04 1.46 1.26 2owoA1 LYS 481 HD2 -0.27 -0.03 0.01 -0.04 1.69 1.36 2owoA1 LYS 481 HD3 -0.52 0.03 -0.01 -0.04 1.68 1.15 2owoA1 LYS 481 HE2 -2.03 0.03 -0.00 -0.04 2.99 0.95 2owoA1 LYS 481 HE3 -0.44 -0.03 0.00 -0.04 2.99 2.47 2owoA1 LEU 482 H 0.03 0.33 -0.22 -0.55 8.37 7.96 2owoA1 LEU 482 HA 0.09 0.10 0.46 -0.75 4.35 4.25 2owoA1 LEU 482 HB2 0.03 0.01 0.11 -0.04 1.64 1.75 2owoA1 LEU 482 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.55 2owoA1 LEU 482 HG 0.03 0.07 -0.08 -0.04 1.64 1.62 2owoA1 LEU 482 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 2owoA1 LEU 482 HD23 0.06 0.00 -0.08 -0.04 0.89 0.82 2owoA1 THR 483 H 0.03 0.67 -0.08 -0.55 8.28 8.36 2owoA1 THR 483 HA 0.02 -0.08 0.13 -0.75 4.39 3.71 2owoA1 THR 483 HB 0.02 0.13 0.00 -0.04 4.32 4.44 2owoA1 THR 483 HG23 0.02 -0.06 -0.14 -0.04 1.22 0.99 2owoA1 GLY 484 H 0.05 0.24 -0.62 -0.55 8.43 7.56 2owoA1 GLY 484 HA2 0.03 0.09 0.52 -0.51 4.01 4.14 2owoA1 GLY 484 HA3 0.05 -0.02 0.28 -0.51 4.01 3.81 2owoA1 LEU 485 H 0.03 0.35 -0.56 -0.55 8.37 7.63 2owoA1 LEU 485 HA -0.00 0.14 0.91 -0.75 4.35 4.64 2owoA1 LEU 485 HB2 0.02 0.13 0.04 -0.04 1.64 1.79 2owoA1 LEU 485 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.56 2owoA1 LEU 485 HG 0.09 0.11 -0.15 -0.04 1.64 1.66 2owoA1 LEU 485 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.89 2owoA1 LEU 485 HD23 -0.13 -0.01 -0.03 -0.04 0.89 0.69 2owoA1 GLU 486 H -0.02 0.10 0.12 -0.55 8.60 8.25 2owoA1 GLU 486 HA -0.01 0.04 0.42 -0.75 4.29 3.99 2owoA1 GLU 486 HB2 -0.02 0.01 0.16 -0.04 2.09 2.19 2owoA1 GLU 486 HB3 -0.02 -0.01 -0.02 -0.04 1.99 1.90 2owoA1 GLU 486 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 2owoA1 GLU 486 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.34 2owoA1 ARG 487 H -0.00 0.12 0.20 -0.55 8.46 8.22 2owoA1 ARG 487 HA 0.00 0.00 0.33 -0.75 4.34 3.93 2owoA1 ARG 487 HB2 -0.00 0.03 -0.45 -0.04 1.90 1.43 2owoA1 ARG 487 HB3 0.00 -0.02 0.20 -0.04 1.80 1.95 2owoA1 ARG 487 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 2owoA1 ARG 487 HG3 -0.00 -0.03 -0.03 -0.04 1.67 1.57 2owoA1 ARG 487 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 2owoA1 ARG 487 HD3 0.00 0.03 0.07 -0.04 3.22 3.29 2owoA1 MET 488 H 0.01 0.40 -0.29 -0.55 8.47 8.03 2owoA1 MET 488 HA 0.01 0.06 0.82 -0.75 4.52 4.66 2owoA1 MET 488 HB2 0.01 -0.00 -0.34 -0.04 2.15 1.78 2owoA1 MET 488 HB3 0.02 0.08 -0.07 -0.04 2.03 2.02 2owoA1 MET 488 HG2 0.02 0.06 -0.06 -0.04 2.63 2.61 2owoA1 MET 488 HG3 0.02 -0.16 -0.13 -0.04 2.56 2.25 2owoA1 MET 488 HE3 0.01 -0.05 -0.18 -0.04 2.10 1.84 2owoA1 GLY 489 H 0.01 0.11 0.13 -0.55 8.43 8.14 2owoA1 GLY 489 HA2 0.01 0.32 0.66 -0.51 4.01 4.49 2owoA1 GLY 489 HA3 0.01 0.00 0.32 -0.51 4.01 3.83 2owoA1 PRO 490 HA 0.01 0.10 0.45 -0.51 4.44 4.49 2owoA1 PRO 490 HB2 0.01 -0.07 0.20 -0.04 2.28 2.38 2owoA1 PRO 490 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2owoA1 PRO 490 HG2 0.01 0.09 0.12 -0.04 2.03 2.20 2owoA1 PRO 490 HG3 0.01 0.09 0.11 -0.04 2.03 2.20 2owoA1 PRO 490 HD2 0.01 0.10 0.23 -0.04 3.68 3.97 2owoA1 PRO 490 HD3 0.01 0.26 0.26 -0.04 3.65 4.14 2owoA1 LYS 491 H 0.01 0.19 0.04 -0.55 8.42 8.11 2owoA1 LYS 491 HA 0.02 0.10 0.44 -0.75 4.32 4.13 2owoA1 LYS 491 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 2owoA1 LYS 491 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 2owoA1 LYS 491 HG2 0.02 -0.00 -0.07 -0.04 1.46 1.37 2owoA1 LYS 491 HG3 0.02 0.01 0.06 -0.04 1.46 1.51 2owoA1 LYS 491 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 2owoA1 LYS 491 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 2owoA1 LYS 491 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2owoA1 LYS 491 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 2owoA1 SER 492 H 0.01 0.04 -0.35 -0.55 8.46 7.62 2owoA1 SER 492 HA 0.02 0.09 0.40 -0.75 4.49 4.24 2owoA1 SER 492 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 2owoA1 SER 492 HB3 0.01 -0.17 0.10 -0.04 3.93 3.83 2owoA1 ALA 493 H 0.02 0.75 -0.10 -0.55 8.40 8.52 2owoA1 ALA 493 HA 0.02 0.05 0.46 -0.75 4.34 4.11 2owoA1 ALA 493 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 2owoA1 GLN 494 H 0.02 0.44 -0.15 -0.55 8.47 8.23 2owoA1 GLN 494 HA 0.02 -0.01 0.48 -0.75 4.36 4.10 2owoA1 GLN 494 HB2 0.02 0.08 0.23 -0.04 2.15 2.44 2owoA1 GLN 494 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 2owoA1 GLN 494 HG2 0.02 -0.01 0.05 -0.04 2.40 2.41 2owoA1 GLN 494 HG3 0.02 -0.00 0.02 -0.04 2.39 2.39 2owoA1 GLN 494 HE21 0.03 0.02 0.04 -0.04 6.97 7.02 2owoA1 GLN 494 HE22 0.03 0.03 0.02 -0.04 7.69 7.72 2owoA1 ASN 495 H 0.02 0.48 -0.18 -0.55 8.53 8.30 2owoA1 ASN 495 HA 0.03 0.02 0.45 -0.75 4.76 4.51 2owoA1 ASN 495 HB2 0.02 0.13 0.14 -0.04 2.88 3.13 2owoA1 ASN 495 HB3 0.03 -0.02 0.03 -0.04 2.79 2.78 2owoA1 ASN 495 HD21 0.02 -0.07 -0.09 -0.04 7.03 6.85 2owoA1 ASN 495 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.67 2owoA1 VAL 496 H 0.02 0.32 -0.30 -0.55 8.24 7.73 2owoA1 VAL 496 HA 0.02 0.13 0.39 -0.75 4.13 3.92 2owoA1 VAL 496 HB 0.01 0.12 0.12 -0.04 2.12 2.33 2owoA1 VAL 496 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.72 2owoA1 VAL 496 HG23 0.01 0.05 0.01 -0.04 0.95 0.98 2owoA1 VAL 497 H 0.02 0.42 -0.08 -0.55 8.24 8.06 2owoA1 VAL 497 HA 0.03 0.11 0.38 -0.75 4.13 3.90 2owoA1 VAL 497 HB 0.03 0.06 0.14 -0.04 2.12 2.31 2owoA1 VAL 497 HG13 0.04 0.01 -0.01 -0.04 0.97 0.98 2owoA1 VAL 497 HG23 0.02 0.07 -0.01 -0.04 0.95 0.99 2owoA1 ASN 498 H 0.04 0.48 -0.29 -0.55 8.53 8.21 2owoA1 ASN 498 HA 0.05 0.01 0.44 -0.75 4.76 4.51 2owoA1 ASN 498 HB2 0.04 0.13 0.18 -0.04 2.88 3.19 2owoA1 ASN 498 HB3 0.04 -0.06 0.04 -0.04 2.79 2.76 2owoA1 ASN 498 HD21 0.03 -0.07 -0.03 -0.04 7.03 6.92 2owoA1 ASN 498 HD22 0.03 -0.04 -0.01 -0.04 7.74 7.69 2owoA1 ALA 499 H 0.04 0.57 -0.08 -0.55 8.40 8.39 2owoA1 ALA 499 HA 0.05 -0.02 0.47 -0.75 4.34 4.09 2owoA1 ALA 499 HB3 0.03 -0.04 0.14 -0.04 1.41 1.51 2owoA1 LEU 500 H 0.04 0.66 -0.16 -0.55 8.37 8.36 2owoA1 LEU 500 HA 0.07 0.01 0.36 -0.75 4.35 4.04 2owoA1 LEU 500 HB2 0.05 0.09 0.17 -0.04 1.64 1.91 2owoA1 LEU 500 HB3 0.02 -0.02 -0.05 -0.04 1.64 1.55 2owoA1 LEU 500 HG -0.05 0.01 -0.02 -0.04 1.64 1.55 2owoA1 LEU 500 HD13 -0.07 0.00 -0.12 -0.04 0.93 0.71 2owoA1 LEU 500 HD23 -0.39 -0.03 -0.13 -0.04 0.89 0.29 2owoA1 GLU 501 H 0.12 0.55 -0.11 -0.55 8.60 8.61 2owoA1 GLU 501 HA 0.18 0.04 0.39 -0.75 4.29 4.16 2owoA1 GLU 501 HB2 0.10 0.03 0.16 -0.04 2.09 2.34 2owoA1 GLU 501 HB3 0.09 0.08 0.23 -0.04 1.99 2.34 2owoA1 GLU 501 HG2 0.07 -0.08 0.01 -0.04 2.34 2.29 2owoA1 GLU 501 HG3 0.08 -0.01 -0.20 -0.04 2.34 2.18 2owoA1 LYS 502 H 0.09 0.59 -0.09 -0.55 8.42 8.46 2owoA1 LYS 502 HA 0.08 -0.04 0.43 -0.75 4.32 4.03 2owoA1 LYS 502 HB2 0.06 -0.08 0.14 -0.04 1.87 1.95 2owoA1 LYS 502 HB3 0.07 0.11 0.18 -0.04 1.79 2.11 2owoA1 LYS 502 HG2 0.06 0.10 -0.15 -0.04 1.46 1.43 2owoA1 LYS 502 HG3 0.05 -0.09 0.07 -0.04 1.46 1.45 2owoA1 LYS 502 HD2 0.04 -0.09 0.02 -0.04 1.69 1.62 2owoA1 LYS 502 HD3 0.05 0.03 0.03 -0.04 1.68 1.75 2owoA1 LYS 502 HE2 0.03 0.10 -0.01 -0.04 2.99 3.07 2owoA1 LYS 502 HE3 0.03 -0.06 0.00 -0.04 2.99 2.92 2owoA1 ALA 503 H 0.15 0.37 -0.45 -0.55 8.40 7.93 2owoA1 ALA 503 HA 0.10 0.08 0.43 -0.75 4.34 4.19 2owoA1 ALA 503 HB3 0.20 0.02 0.05 -0.04 1.41 1.64 2owoA1 LYS 504 H 0.16 0.44 -0.41 -0.55 8.42 8.06 2owoA1 LYS 504 HA 0.02 -0.08 0.29 -0.75 4.32 3.80 2owoA1 LYS 504 HB2 0.10 0.15 0.10 -0.04 1.87 2.18 2owoA1 LYS 504 HB3 0.10 0.01 -0.18 -0.04 1.79 1.68 2owoA1 LYS 504 HG2 -0.21 -0.13 -0.14 -0.04 1.46 0.94 2owoA1 LYS 504 HG3 0.13 0.13 0.06 -0.04 1.46 1.74 2owoA1 LYS 504 HD2 0.08 -0.03 0.06 -0.04 1.69 1.75 2owoA1 LYS 504 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 2owoA1 LYS 504 HE2 0.03 -0.01 0.12 -0.04 2.99 3.09 2owoA1 LYS 504 HE3 -0.09 0.06 -0.05 -0.04 2.99 2.87 2owoA1 GLU 505 H 0.02 0.27 -0.29 -0.55 8.60 8.05 2owoA1 GLU 505 HA -0.54 0.08 0.67 -0.75 4.29 3.75 2owoA1 GLU 505 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.05 2owoA1 GLU 505 HB3 0.01 0.10 0.20 -0.04 1.99 2.26 2owoA1 GLU 505 HG2 0.01 -0.04 -0.05 -0.04 2.34 2.21 2owoA1 GLU 505 HG3 -0.07 0.08 -0.03 -0.04 2.34 2.28 2owoA1 THR 506 H -0.05 0.54 0.36 -0.55 8.28 8.59 2owoA1 THR 506 HA 0.05 0.22 0.92 -0.75 4.39 4.82 2owoA1 THR 506 HB 0.18 -0.07 0.10 -0.04 4.32 4.50 2owoA1 THR 506 HG23 0.06 -0.04 0.04 -0.04 1.22 1.23 2owoA1 THR 507 H 0.07 0.21 0.20 -0.55 8.28 8.21 2owoA1 THR 507 HA 0.15 0.24 0.85 -0.75 4.39 4.88 2owoA1 THR 507 HB 0.03 -0.03 0.15 -0.04 4.32 4.42 2owoA1 THR 507 HG23 0.04 0.06 -0.16 -0.04 1.22 1.13 2owoA1 PHE 508 H -0.11 0.28 0.13 -0.55 8.34 8.08 2owoA1 PHE 508 HA -1.64 0.11 0.38 -0.75 4.62 2.72 2owoA1 PHE 508 HB2 -0.68 0.14 0.09 -0.04 3.15 2.65 2owoA1 PHE 508 HB3 -0.25 -0.02 0.09 -0.04 3.06 2.83 2owoA1 PHE 508 HD2 -0.59 0.06 -0.04 -0.04 7.28 6.66 2owoA1 PHE 508 HE2 0.12 0.02 -0.21 -0.04 7.38 7.27 2owoA1 PHE 508 HZ 0.07 0.02 -0.37 -0.04 7.32 7.00 2owoA1 ALA 509 H -0.09 0.13 -0.09 -0.55 8.40 7.80 2owoA1 ALA 509 HA -0.25 0.11 0.21 -0.75 4.34 3.65 2owoA1 ALA 509 HB3 -0.08 0.03 -0.00 -0.04 1.41 1.32 2owoA1 ARG 510 H -0.06 0.05 -0.31 -0.55 8.46 7.60 2owoA1 ARG 510 HA 0.02 0.13 0.47 -0.75 4.34 4.21 2owoA1 ARG 510 HB2 0.01 -0.09 0.07 -0.04 1.90 1.85 2owoA1 ARG 510 HB3 -0.00 0.32 -0.02 -0.04 1.80 2.05 2owoA1 ARG 510 HG2 -0.02 0.09 0.01 -0.04 1.67 1.71 2owoA1 ARG 510 HG3 -0.02 -0.21 0.01 -0.04 1.67 1.41 2owoA1 ARG 510 HD2 0.00 -0.07 -0.02 -0.04 3.22 3.09 2owoA1 ARG 510 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 2owoA1 PHE 511 H 0.00 0.48 -0.18 -0.55 8.34 8.10 2owoA1 PHE 511 HA -0.07 0.07 0.33 -0.75 4.62 4.19 2owoA1 PHE 511 HB2 -0.17 0.10 0.05 -0.04 3.15 3.08 2owoA1 PHE 511 HB3 -0.47 0.05 0.12 -0.04 3.06 2.72 2owoA1 PHE 511 HD2 0.11 0.02 -0.12 -0.04 7.28 7.24 2owoA1 PHE 511 HE2 0.40 -0.01 -0.09 -0.04 7.38 7.63 2owoA1 PHE 511 HZ 0.34 -0.03 -0.03 -0.04 7.32 7.57 2owoA1 LEU 512 H -0.13 0.67 -0.13 -0.55 8.37 8.23 2owoA1 LEU 512 HA -0.10 -0.00 0.32 -0.75 4.35 3.82 2owoA1 LEU 512 HB2 -0.40 0.20 0.08 -0.04 1.64 1.49 2owoA1 LEU 512 HB3 -0.16 -0.01 -0.02 -0.04 1.64 1.42 2owoA1 LEU 512 HG -0.06 -0.04 -0.05 -0.04 1.64 1.44 2owoA1 LEU 512 HD13 0.06 -0.00 -0.05 -0.04 0.93 0.90 2owoA1 LEU 512 HD23 -0.39 0.00 -0.08 -0.04 0.89 0.38 2owoA1 TYR 513 H 0.00 0.49 -0.27 -0.55 8.29 7.97 2owoA1 TYR 513 HA -0.10 0.02 0.35 -0.75 4.56 4.08 2owoA1 TYR 513 HB2 -0.10 -0.06 0.04 -0.04 3.06 2.90 2owoA1 TYR 513 HB3 -0.13 0.20 0.20 -0.04 2.98 3.20 2owoA1 TYR 513 HD2 -0.09 0.18 -0.20 -0.04 7.15 7.01 2owoA1 TYR 513 HE2 -0.02 -0.14 -0.12 -0.04 6.85 6.52 2owoA1 ALA 514 H -0.17 0.76 -0.11 -0.55 8.40 8.33 2owoA1 ALA 514 HA -0.52 -0.01 0.34 -0.75 4.34 3.40 2owoA1 ALA 514 HB3 -0.55 -0.00 0.13 -0.04 1.41 0.95 2owoA1 LEU 515 H -0.24 0.40 -0.50 -0.55 8.37 7.47 2owoA1 LEU 515 HA 0.00 -0.01 0.35 -0.75 4.35 3.94 2owoA1 LEU 515 HB2 -0.25 0.23 0.08 -0.04 1.64 1.67 2owoA1 LEU 515 HB3 -0.19 -0.11 -0.03 -0.04 1.64 1.27 2owoA1 LEU 515 HG -0.56 0.30 -0.02 -0.04 1.64 1.31 2owoA1 LEU 515 HD13 0.19 -0.04 -0.05 -0.04 0.93 0.99 2owoA1 LEU 515 HD23 -0.07 -0.03 -0.06 -0.04 0.89 0.70 2owoA1 GLY 516 H -0.17 0.47 -0.35 -0.55 8.43 7.83 2owoA1 GLY 516 HA2 -0.12 0.03 0.24 -0.51 4.01 3.66 2owoA1 GLY 516 HA3 -0.07 0.00 0.33 -0.51 4.01 3.76 2owoA1 ILE 517 H -0.31 0.20 -0.03 -0.55 8.25 7.56 2owoA1 ILE 517 HA -0.55 0.08 0.49 -0.75 4.18 3.44 2owoA1 ILE 517 HB -0.30 -0.02 0.03 -0.04 1.89 1.57 2owoA1 ILE 517 HG12 -2.37 0.02 -0.07 -0.04 1.49 -0.97 2owoA1 ILE 517 HG13 -0.83 0.02 -0.13 -0.04 1.21 0.23 2owoA1 ILE 517 HG23 -0.25 0.03 -0.18 -0.04 0.93 0.48 2owoA1 ILE 517 HD13 -0.39 -0.00 -0.04 -0.04 0.88 0.41 2owoA1 ARG 518 H -0.20 0.16 0.13 -0.55 8.46 8.00 2owoA1 ARG 518 HA -0.22 -0.02 0.32 -0.75 4.34 3.67 2owoA1 ARG 518 HB2 -0.21 0.07 0.16 -0.04 1.90 1.88 2owoA1 ARG 518 HB3 -0.80 -0.01 0.08 -0.04 1.80 1.02 2owoA1 ARG 518 HG2 -0.53 0.01 -0.00 -0.04 1.67 1.10 2owoA1 ARG 518 HG3 -0.55 -0.03 -0.08 -0.04 1.67 0.96 2owoA1 ARG 518 HD2 -0.17 -0.07 0.05 -0.04 3.22 2.98 2owoA1 ARG 518 HD3 -0.14 0.07 0.05 -0.04 3.22 3.17 2owoA1 GLU 519 H -0.17 0.10 0.11 -0.55 8.60 8.10 2owoA1 GLU 519 HA -0.08 -0.04 0.30 -0.75 4.29 3.72 2owoA1 GLU 519 HB2 -0.11 0.28 -0.22 -0.04 2.09 2.00 2owoA1 GLU 519 HB3 -0.02 -0.05 0.14 -0.04 1.99 2.02 2owoA1 GLU 519 HG2 -0.17 -0.04 -0.13 -0.04 2.34 1.97 2owoA1 GLU 519 HG3 -0.00 -0.03 -0.10 -0.04 2.34 2.16 2owoA1 VAL 520 H -0.10 0.76 -0.56 -0.55 8.24 7.78 2owoA1 VAL 520 HA -0.01 0.06 0.87 -0.75 4.13 4.30 2owoA1 VAL 520 HB -0.11 0.06 0.09 -0.04 2.12 2.12 2owoA1 VAL 520 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.67 2owoA1 VAL 520 HG23 -0.03 0.04 -0.23 -0.04 0.95 0.69 2owoA1 GLY 521 H 0.02 0.13 -0.00 -0.55 8.43 8.04 2owoA1 GLY 521 HA2 0.30 0.28 0.64 -0.51 4.01 4.72 2owoA1 GLY 521 HA3 0.09 -0.03 0.32 -0.51 4.01 3.87 2owoA1 GLU 522 H -0.18 0.17 0.13 -0.55 8.60 8.18 2owoA1 GLU 522 HA -0.49 0.18 0.35 -0.75 4.29 3.57 2owoA1 GLU 522 HB2 -0.86 0.04 0.14 -0.04 2.09 1.37 2owoA1 GLU 522 HB3 -0.28 -0.05 0.09 -0.04 1.99 1.70 2owoA1 GLU 522 HG2 -0.26 -0.03 -0.07 -0.04 2.34 1.94 2owoA1 GLU 522 HG3 -0.54 0.12 0.05 -0.04 2.34 1.93 2owoA1 ALA 523 H -0.09 0.04 -0.12 -0.55 8.40 7.69 2owoA1 ALA 523 HA -0.06 0.17 0.48 -0.75 4.34 4.17 2owoA1 ALA 523 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 2owoA1 THR 524 H -0.02 0.01 -0.16 -0.55 8.28 7.56 2owoA1 THR 524 HA -0.00 0.14 0.41 -0.75 4.39 4.19 2owoA1 THR 524 HB 0.00 -0.04 0.10 -0.04 4.32 4.34 2owoA1 THR 524 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 2owoA1 ALA 525 H -0.02 0.56 -0.28 -0.55 8.40 8.12 2owoA1 ALA 525 HA -0.05 0.03 0.31 -0.75 4.34 3.87 2owoA1 ALA 525 HB3 -0.02 0.06 -0.01 -0.04 1.41 1.39 2owoA1 ALA 526 H -0.07 0.45 -0.24 -0.55 8.40 7.99 2owoA1 ALA 526 HA -0.06 -0.06 0.41 -0.75 4.34 3.87 2owoA1 ALA 526 HB3 -0.05 0.05 0.11 -0.04 1.41 1.48 2owoA1 GLY 527 H -0.01 0.41 -0.23 -0.55 8.43 8.05 2owoA1 GLY 527 HA2 0.03 0.03 0.40 -0.51 4.01 3.97 2owoA1 GLY 527 HA3 0.02 0.09 0.29 -0.51 4.01 3.90 2owoA1 LEU 528 H 0.03 0.60 -0.15 -0.55 8.37 8.31 2owoA1 LEU 528 HA 0.26 0.04 0.41 -0.75 4.35 4.32 2owoA1 LEU 528 HB2 0.02 0.10 0.10 -0.04 1.64 1.82 2owoA1 LEU 528 HB3 0.18 -0.06 -0.04 -0.04 1.64 1.67 2owoA1 LEU 528 HG 0.08 0.09 0.01 -0.04 1.64 1.78 2owoA1 LEU 528 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 2owoA1 LEU 528 HD23 0.23 -0.01 -0.04 -0.04 0.89 1.02 2owoA1 ALA 529 H -0.05 0.55 -0.22 -0.55 8.40 8.14 2owoA1 ALA 529 HA -0.06 -0.02 0.28 -0.75 4.34 3.79 2owoA1 ALA 529 HB3 -0.19 0.01 -0.00 -0.04 1.41 1.19 2owoA1 ALA 530 H 0.08 0.65 -0.09 -0.55 8.40 8.49 2owoA1 ALA 530 HA 0.11 0.01 0.42 -0.75 4.34 4.12 2owoA1 ALA 530 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 2owoA1 TYR 531 H 0.20 0.31 -0.44 -0.55 8.29 7.82 2owoA1 TYR 531 HA -0.09 0.06 0.53 -0.75 4.56 4.31 2owoA1 TYR 531 HB2 -0.10 0.09 0.13 -0.04 3.06 3.15 2owoA1 TYR 531 HB3 -0.23 0.02 0.15 -0.04 2.98 2.88 2owoA1 TYR 531 HD2 -1.28 -0.01 -0.09 -0.04 7.15 5.73 2owoA1 TYR 531 HE2 -0.33 -0.02 -0.06 -0.04 6.85 6.40 2owoA1 PHE 532 H 0.41 0.53 0.02 -0.55 8.34 8.75 2owoA1 PHE 532 HA 0.01 0.17 0.78 -0.75 4.62 4.84 2owoA1 PHE 532 HB2 0.27 0.07 0.01 -0.04 3.15 3.46 2owoA1 PHE 532 HB3 0.15 -0.17 -0.02 -0.04 3.06 2.99 2owoA1 PHE 532 HD2 0.19 0.13 -0.05 -0.04 7.28 7.51 2owoA1 PHE 532 HE2 0.15 -0.04 -0.04 -0.04 7.38 7.41 2owoA1 PHE 532 HZ 0.11 -0.04 -0.08 -0.04 7.32 7.27 2owoA1 GLY 533 H 0.32 0.56 -0.12 -0.55 8.43 8.64 2owoA1 GLY 533 HA2 0.19 0.07 0.39 -0.51 4.01 4.15 2owoA1 GLY 533 HA3 0.10 0.05 0.34 -0.51 4.01 3.99 2owoA1 THR 534 H 0.16 0.46 -0.44 -0.55 8.28 7.91 2owoA1 THR 534 HA -0.30 0.28 1.04 -0.75 4.39 4.66 2owoA1 THR 534 HB -0.04 -0.07 0.12 -0.04 4.32 4.29 2owoA1 THR 534 HG23 -0.00 0.06 -0.10 -0.04 1.22 1.14 2owoA1 LEU 535 H -0.16 0.25 0.12 -0.55 8.37 8.03 2owoA1 LEU 535 HA 0.32 0.08 0.34 -0.75 4.35 4.35 2owoA1 LEU 535 HB2 0.51 0.05 0.07 -0.04 1.64 2.23 2owoA1 LEU 535 HB3 0.17 0.01 0.06 -0.04 1.64 1.84 2owoA1 LEU 535 HG 0.15 -0.00 -0.12 -0.04 1.64 1.63 2owoA1 LEU 535 HD13 0.46 -0.00 0.02 -0.04 0.93 1.37 2owoA1 LEU 535 HD23 0.38 0.02 -0.06 -0.04 0.89 1.19 2owoA1 GLU 536 H -0.00 0.02 -0.40 -0.55 8.60 7.67 2owoA1 GLU 536 HA -0.02 0.15 0.47 -0.75 4.29 4.14 2owoA1 GLU 536 HB2 -0.00 -0.05 0.08 -0.04 2.09 2.08 2owoA1 GLU 536 HB3 0.00 0.06 -0.07 -0.04 1.99 1.94 2owoA1 GLU 536 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.20 2owoA1 GLU 536 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.31 2owoA1 ALA 537 H 0.04 0.10 -0.05 -0.55 8.40 7.94 2owoA1 ALA 537 HA 0.06 0.05 0.30 -0.75 4.34 3.99 2owoA1 ALA 537 HB3 0.21 0.03 0.11 -0.04 1.41 1.73 2owoA1 LEU 538 H -0.02 0.31 -0.48 -0.55 8.37 7.64 2owoA1 LEU 538 HA -1.15 0.05 0.38 -0.75 4.35 2.87 2owoA1 LEU 538 HB2 0.02 0.02 -0.02 -0.04 1.64 1.61 2owoA1 LEU 538 HB3 -0.10 0.04 0.06 -0.04 1.64 1.60 2owoA1 LEU 538 HG -0.47 0.03 -0.29 -0.04 1.64 0.87 2owoA1 LEU 538 HD13 -0.37 -0.01 -0.06 -0.04 0.93 0.45 2owoA1 LEU 538 HD23 0.13 -0.01 -0.12 -0.04 0.89 0.85 2owoA1 GLU 539 H -0.38 0.43 -0.04 -0.55 8.60 8.07 2owoA1 GLU 539 HA -0.52 0.05 0.40 -0.75 4.29 3.46 2owoA1 GLU 539 HB2 -0.21 -0.01 0.14 -0.04 2.09 1.97 2owoA1 GLU 539 HB3 -1.25 -0.06 0.12 -0.04 1.99 0.77 2owoA1 GLU 539 HG2 -0.20 0.39 0.28 -0.04 2.34 2.77 2owoA1 GLU 539 HG3 -0.11 -0.02 -0.08 -0.04 2.34 2.10 2owoA1 ALA 540 H -0.13 0.20 -0.96 -0.55 8.40 6.96 2owoA1 ALA 540 HA 0.01 0.11 0.74 -0.75 4.34 4.44 2owoA1 ALA 540 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.35 2owoA1 ALA 541 H -0.09 0.49 -0.13 -0.55 8.40 8.12 2owoA1 ALA 541 HA 0.12 -0.02 0.57 -0.75 4.34 4.25 2owoA1 ALA 541 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 2owoA1 SER 542 H 0.10 0.05 0.18 -0.55 8.46 8.25 2owoA1 SER 542 HA -0.03 0.27 0.70 -0.75 4.49 4.67 2owoA1 SER 542 HB2 -0.05 -0.05 0.15 -0.04 3.95 3.96 2owoA1 SER 542 HB3 0.04 0.18 0.10 -0.04 3.93 4.20 2owoA1 ILE 543 H -0.40 0.22 0.14 -0.55 8.25 7.66 2owoA1 ILE 543 HA -0.06 0.15 0.31 -0.75 4.18 3.83 2owoA1 ILE 543 HB -0.15 -0.03 0.10 -0.04 1.89 1.77 2owoA1 ILE 543 HG12 -0.11 0.06 -0.12 -0.04 1.49 1.29 2owoA1 ILE 543 HG13 -0.76 0.02 0.07 -0.04 1.21 0.51 2owoA1 ILE 543 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.69 2owoA1 ILE 543 HD13 -0.06 0.01 0.01 -0.04 0.88 0.80 2owoA1 GLU 544 H -0.05 0.08 -0.16 -0.55 8.60 7.92 2owoA1 GLU 544 HA -0.00 0.11 0.38 -0.75 4.29 4.01 2owoA1 GLU 544 HB2 0.01 -0.01 0.01 -0.04 2.09 2.06 2owoA1 GLU 544 HB3 0.01 0.08 0.00 -0.04 1.99 2.04 2owoA1 GLU 544 HG2 -0.01 0.02 -0.00 -0.04 2.34 2.30 2owoA1 GLU 544 HG3 -0.03 -0.07 0.05 -0.04 2.34 2.25 2owoA1 GLU 545 H 0.04 0.03 -0.31 -0.55 8.60 7.81 2owoA1 GLU 545 HA 0.07 0.15 0.55 -0.75 4.29 4.31 2owoA1 GLU 545 HB2 0.14 -0.16 0.15 -0.04 2.09 2.18 2owoA1 GLU 545 HB3 0.22 0.09 0.03 -0.04 1.99 2.28 2owoA1 GLU 545 HG2 0.09 0.06 0.01 -0.04 2.34 2.47 2owoA1 GLU 545 HG3 0.07 -0.10 -0.03 -0.04 2.34 2.25 2owoA1 LEU 546 H 0.09 0.52 -0.19 -0.55 8.37 8.24 2owoA1 LEU 546 HA 0.28 0.07 0.41 -0.75 4.35 4.35 2owoA1 LEU 546 HB2 0.09 0.13 0.09 -0.04 1.64 1.90 2owoA1 LEU 546 HB3 0.08 -0.06 -0.06 -0.04 1.64 1.57 2owoA1 LEU 546 HG 0.14 -0.05 -0.04 -0.04 1.64 1.65 2owoA1 LEU 546 HD13 0.16 0.00 -0.06 -0.04 0.93 0.99 2owoA1 LEU 546 HD23 0.16 0.03 -0.13 -0.04 0.89 0.90 2owoA1 GLN 547 H 0.02 0.32 -0.37 -0.55 8.47 7.90 2owoA1 GLN 547 HA -0.01 0.17 0.34 -0.75 4.36 4.11 2owoA1 GLN 547 HB2 0.00 0.11 0.07 -0.04 2.15 2.28 2owoA1 GLN 547 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.03 2owoA1 GLN 547 HG2 0.00 -0.11 -0.23 -0.04 2.40 2.02 2owoA1 GLN 547 HG3 0.01 0.04 -0.14 -0.04 2.39 2.25 2owoA1 GLN 547 HE21 -0.01 -0.07 -0.09 -0.04 6.97 6.77 2owoA1 GLN 547 HE22 -0.01 0.17 -0.22 -0.04 7.69 7.59 2owoA1 LYS 548 H -0.04 0.28 -0.91 -0.55 8.42 7.19 2owoA1 LYS 548 HA -0.05 0.03 0.53 -0.75 4.32 4.08 2owoA1 LYS 548 HB2 -0.07 0.24 0.09 -0.04 1.87 2.09 2owoA1 LYS 548 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 2owoA1 LYS 548 HG2 0.02 -0.06 0.01 -0.04 1.46 1.39 2owoA1 LYS 548 HG3 0.02 0.07 0.06 -0.04 1.46 1.57 2owoA1 LYS 548 HD2 0.10 0.04 0.08 -0.04 1.69 1.87 2owoA1 LYS 548 HD3 0.08 -0.02 0.02 -0.04 1.68 1.72 2owoA1 LYS 548 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 2owoA1 LYS 548 HE3 0.05 -0.02 -0.07 -0.04 2.99 2.91 2owoA1 VAL 549 H -0.26 0.33 -0.16 -0.55 8.24 7.60 2owoA1 VAL 549 HA -0.71 0.06 0.42 -0.75 4.13 3.14 2owoA1 VAL 549 HB -0.14 0.02 0.05 -0.04 2.12 2.02 2owoA1 VAL 549 HG13 -0.13 0.02 -0.17 -0.04 0.97 0.66 2owoA1 VAL 549 HG23 -0.65 -0.01 0.06 -0.04 0.95 0.31 2owoA1 PRO 550 HA -0.04 0.02 0.48 -0.51 4.44 4.39 2owoA1 PRO 550 HB2 -0.01 -0.01 0.00 -0.04 2.28 2.22 2owoA1 PRO 550 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2owoA1 PRO 550 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 2owoA1 PRO 550 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 2owoA1 PRO 550 HD2 -0.15 0.07 0.22 -0.04 3.68 3.78 2owoA1 PRO 550 HD3 -0.06 0.19 0.21 -0.04 3.65 3.95 2owoA1 ASP 551 H -0.02 0.14 0.15 -0.55 8.40 8.13 2owoA1 ASP 551 HA -0.01 -0.03 0.30 -0.75 4.63 4.13 2owoA1 ASP 551 HB2 -0.01 0.26 0.03 -0.04 2.71 2.95 2owoA1 ASP 551 HB3 -0.00 -0.10 0.18 -0.04 2.70 2.74 2owoA1 VAL 552 H -0.03 0.44 -0.29 -0.55 8.24 7.81 2owoA1 VAL 552 HA 0.01 0.02 0.94 -0.75 4.13 4.34 2owoA1 VAL 552 HB -0.03 0.29 -0.01 -0.04 2.12 2.33 2owoA1 VAL 552 HG13 0.03 -0.05 -0.26 -0.04 0.97 0.65 2owoA1 VAL 552 HG23 0.01 0.02 -0.27 -0.04 0.95 0.67 2owoA1 GLY 553 H 0.02 0.01 0.06 -0.55 8.43 7.98 2owoA1 GLY 553 HA2 0.00 0.36 0.84 -0.51 4.01 4.70 2owoA1 GLY 553 HA3 0.01 -0.03 0.34 -0.51 4.01 3.82 2owoA1 ILE 554 H 0.00 0.20 0.14 -0.55 8.25 8.05 2owoA1 ILE 554 HA 0.00 0.13 0.38 -0.75 4.18 3.94 2owoA1 ILE 554 HB -0.01 0.04 -0.05 -0.04 1.89 1.83 2owoA1 ILE 554 HG12 -0.00 0.08 0.05 -0.04 1.49 1.58 2owoA1 ILE 554 HG13 0.00 -0.01 0.17 -0.04 1.21 1.34 2owoA1 ILE 554 HG23 -0.01 0.03 0.02 -0.04 0.93 0.93 2owoA1 ILE 554 HD13 0.00 -0.10 0.06 -0.04 0.88 0.80 2owoA1 VAL 555 H 0.02 0.09 -0.11 -0.55 8.24 7.69 2owoA1 VAL 555 HA -0.01 0.10 0.37 -0.75 4.13 3.83 2owoA1 VAL 555 HB 0.06 -0.04 0.07 -0.04 2.12 2.17 2owoA1 VAL 555 HG13 0.18 0.02 -0.10 -0.04 0.97 1.03 2owoA1 VAL 555 HG23 0.03 0.01 0.04 -0.04 0.95 0.98 2owoA1 VAL 556 H 0.06 0.02 -0.18 -0.55 8.24 7.59 2owoA1 VAL 556 HA 0.16 0.13 0.38 -0.75 4.13 4.05 2owoA1 VAL 556 HB 0.05 -0.05 0.09 -0.04 2.12 2.16 2owoA1 VAL 556 HG13 0.05 0.04 -0.20 -0.04 0.97 0.82 2owoA1 VAL 556 HG23 0.04 0.01 0.04 -0.04 0.95 1.01 2owoA1 ALA 557 H 0.05 0.58 -0.15 -0.55 8.40 8.33 2owoA1 ALA 557 HA 0.09 0.06 0.29 -0.75 4.34 4.02 2owoA1 ALA 557 HB3 0.03 0.01 -0.01 -0.04 1.41 1.39 2owoA1 SER 558 H 0.01 0.63 -0.18 -0.55 8.46 8.38 2owoA1 SER 558 HA 0.06 -0.03 0.39 -0.75 4.49 4.16 2owoA1 SER 558 HB2 -0.15 0.09 0.12 -0.04 3.95 3.97 2owoA1 SER 558 HB3 -0.07 -0.06 0.02 -0.04 3.93 3.79 2owoA1 HIS 559 H 0.01 0.50 -0.12 -0.55 8.41 8.25 2owoA1 HIS 559 HA 0.05 -0.03 0.41 -0.75 4.63 4.31 2owoA1 HIS 559 HB2 0.01 0.12 0.16 -0.04 3.26 3.52 2owoA1 HIS 559 HB3 -0.01 -0.03 -0.01 -0.04 3.20 3.11 2owoA1 HIS 559 HD2 0.02 -0.02 0.04 -0.04 6.97 6.97 2owoA1 HIS 559 HE1 0.00 -0.06 -0.05 -0.04 7.75 7.60 2owoA1 VAL 560 H 0.16 0.64 -0.19 -0.55 8.24 8.30 2owoA1 VAL 560 HA 0.09 -0.00 0.41 -0.75 4.13 3.87 2owoA1 VAL 560 HB 0.17 0.12 0.12 -0.04 2.12 2.48 2owoA1 VAL 560 HG13 0.33 -0.01 -0.17 -0.04 0.97 1.08 2owoA1 VAL 560 HG23 0.09 0.03 -0.06 -0.04 0.95 0.97 2owoA1 HIS 561 H 0.24 0.67 -0.03 -0.55 8.41 8.74 2owoA1 HIS 561 HA 0.19 0.10 0.35 -0.75 4.63 4.51 2owoA1 HIS 561 HB2 0.08 0.06 0.07 -0.04 3.26 3.43 2owoA1 HIS 561 HB3 0.06 0.01 0.15 -0.04 3.20 3.37 2owoA1 HIS 561 HD2 0.04 -0.02 -0.07 -0.04 6.97 6.88 2owoA1 HIS 561 HE1 0.05 0.08 -0.01 -0.04 7.75 7.83 2owoA1 ASN 562 H 0.14 0.79 -0.05 -0.55 8.53 8.87 2owoA1 ASN 562 HA -0.00 -0.00 0.43 -0.75 4.76 4.43 2owoA1 ASN 562 HB2 0.08 0.11 0.11 -0.04 2.88 3.13 2owoA1 ASN 562 HB3 0.05 -0.07 0.04 -0.04 2.79 2.76 2owoA1 ASN 562 HD21 0.03 -0.04 -0.00 -0.04 7.03 6.97 2owoA1 ASN 562 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 2owoA1 PHE 563 H 0.15 0.40 -0.49 -0.55 8.34 7.85 2owoA1 PHE 563 HA -0.11 -0.02 0.50 -0.75 4.62 4.23 2owoA1 PHE 563 HB2 -0.16 0.07 0.17 -0.04 3.15 3.19 2owoA1 PHE 563 HB3 -0.47 0.16 0.22 -0.04 3.06 2.93 2owoA1 PHE 563 HD2 -0.90 -0.00 -0.03 -0.04 7.28 6.30 2owoA1 PHE 563 HE2 -0.20 0.01 -0.05 -0.04 7.38 7.10 2owoA1 PHE 563 HZ -0.11 0.03 -0.03 -0.04 7.32 7.18 2owoA1 PHE 564 H 0.03 0.48 0.04 -0.55 8.34 8.34 2owoA1 PHE 564 HA -0.17 0.04 0.52 -0.75 4.62 4.25 2owoA1 PHE 564 HB2 -0.01 0.13 0.13 -0.04 3.15 3.35 2owoA1 PHE 564 HB3 -0.01 0.00 0.12 -0.04 3.06 3.13 2owoA1 PHE 564 HD2 0.10 0.07 -0.02 -0.04 7.28 7.39 2owoA1 PHE 564 HE2 0.21 -0.03 -0.07 -0.04 7.38 7.45 2owoA1 PHE 564 HZ 0.18 -0.02 -0.06 -0.04 7.32 7.38 2owoA1 ALA 565 H -0.06 0.32 -0.38 -0.55 8.40 7.74 2owoA1 ALA 565 HA -0.06 0.04 0.36 -0.75 4.34 3.93 2owoA1 ALA 565 HB3 -0.13 0.01 0.09 -0.04 1.41 1.34 2owoA1 GLU 566 H -0.14 0.35 -0.66 -0.55 8.60 7.60 2owoA1 GLU 566 HA -0.06 0.07 0.78 -0.75 4.29 4.32 2owoA1 GLU 566 HB2 -0.23 0.23 0.21 -0.04 2.09 2.26 2owoA1 GLU 566 HB3 -0.11 -0.25 0.07 -0.04 1.99 1.66 2owoA1 GLU 566 HG2 -0.05 -0.05 0.03 -0.04 2.34 2.23 2owoA1 GLU 566 HG3 -0.07 0.31 0.07 -0.04 2.34 2.61 2owoA1 GLU 567 H -0.04 0.18 0.21 -0.55 8.60 8.41 2owoA1 GLU 567 HA -0.02 0.14 0.40 -0.75 4.29 4.05 2owoA1 GLU 567 HB2 -0.02 -0.05 0.10 -0.04 2.09 2.08 2owoA1 GLU 567 HB3 -0.01 0.03 0.06 -0.04 1.99 2.02 2owoA1 GLU 567 HG2 -0.01 0.05 0.07 -0.04 2.34 2.41 2owoA1 GLU 567 HG3 -0.02 0.05 0.18 -0.04 2.34 2.51 2owoA1 SER 568 H -0.05 0.08 -0.11 -0.55 8.46 7.83 2owoA1 SER 568 HA -0.03 0.06 0.35 -0.75 4.49 4.11 2owoA1 SER 568 HB2 -0.09 0.00 0.08 -0.04 3.95 3.90 2owoA1 SER 568 HB3 -0.04 0.05 0.05 -0.04 3.93 3.95 2owoA1 ASN 569 H -0.19 0.17 -0.19 -0.55 8.53 7.77 2owoA1 ASN 569 HA -0.13 -0.01 0.43 -0.75 4.76 4.30 2owoA1 ASN 569 HB2 -0.63 0.29 0.12 -0.04 2.88 2.62 2owoA1 ASN 569 HB3 -0.93 -0.03 0.03 -0.04 2.79 1.82 2owoA1 ASN 569 HD21 -0.35 -0.11 0.12 -0.04 7.03 6.65 2owoA1 ASN 569 HD22 -0.79 0.82 0.32 -0.04 7.74 8.05 2owoA1 ARG 570 H -0.08 0.41 -0.22 -0.55 8.46 8.02 2owoA1 ARG 570 HA 0.09 0.02 0.43 -0.75 4.34 4.13 2owoA1 ARG 570 HB2 -0.00 0.11 0.25 -0.04 1.90 2.22 2owoA1 ARG 570 HB3 0.04 -0.08 0.02 -0.04 1.80 1.73 2owoA1 ARG 570 HG2 0.08 -0.06 0.07 -0.04 1.67 1.71 2owoA1 ARG 570 HG3 0.02 0.21 0.07 -0.04 1.67 1.93 2owoA1 ARG 570 HD2 -0.00 -0.13 -0.13 -0.04 3.22 2.92 2owoA1 ARG 570 HD3 0.02 -0.09 -0.01 -0.04 3.22 3.10 2owoA1 ASN 571 H 0.00 0.58 -0.13 -0.55 8.53 8.44 2owoA1 ASN 571 HA 0.04 0.05 0.61 -0.75 4.76 4.71 2owoA1 ASN 571 HB2 0.01 0.14 0.12 -0.04 2.88 3.10 2owoA1 ASN 571 HB3 0.02 -0.04 0.01 -0.04 2.79 2.74 2owoA1 ASN 571 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 2owoA1 ASN 571 HD22 0.02 -0.01 0.00 -0.04 7.74 7.71 2owoA1 VAL 572 H 0.03 0.39 -0.12 -0.55 8.24 8.00 2owoA1 VAL 572 HA 0.06 -0.02 0.47 -0.75 4.13 3.88 2owoA1 VAL 572 HB 0.05 0.17 0.22 -0.04 2.12 2.52 2owoA1 VAL 572 HG13 0.06 -0.03 -0.07 -0.04 0.97 0.90 2owoA1 VAL 572 HG23 0.01 0.06 0.03 -0.04 0.95 1.02 2owoA1 ILE 573 H 0.14 0.61 -0.09 -0.55 8.25 8.36 2owoA1 ILE 573 HA 0.43 0.05 0.43 -0.75 4.18 4.33 2owoA1 ILE 573 HB 0.25 0.14 0.16 -0.04 1.89 2.40 2owoA1 ILE 573 HG12 0.47 -0.03 -0.01 -0.04 1.49 1.88 2owoA1 ILE 573 HG13 0.25 0.09 0.06 -0.04 1.21 1.58 2owoA1 ILE 573 HG23 0.46 -0.01 -0.15 -0.04 0.93 1.19 2owoA1 ILE 573 HD13 0.55 -0.01 -0.05 -0.04 0.88 1.33 2owoA1 SER 574 H 0.12 0.55 -0.05 -0.55 8.46 8.54 2owoA1 SER 574 HA 0.07 0.03 0.39 -0.75 4.49 4.23 2owoA1 SER 574 HB2 0.04 -0.04 0.05 -0.04 3.95 3.96 2owoA1 SER 574 HB3 0.06 0.08 0.15 -0.04 3.93 4.18 2owoA1 GLU 575 H 0.09 0.58 -0.33 -0.55 8.60 8.38 2owoA1 GLU 575 HA 0.04 0.04 0.47 -0.75 4.29 4.08 2owoA1 GLU 575 HB2 0.06 0.30 0.19 -0.04 2.09 2.60 2owoA1 GLU 575 HB3 0.08 -0.04 0.06 -0.04 1.99 2.04 2owoA1 GLU 575 HG2 0.06 -0.01 -0.03 -0.04 2.34 2.32 2owoA1 GLU 575 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 2owoA1 LEU 576 H 0.15 0.47 -0.18 -0.55 8.37 8.27 2owoA1 LEU 576 HA 0.08 0.00 0.42 -0.75 4.35 4.10 2owoA1 LEU 576 HB2 0.38 0.16 0.19 -0.04 1.64 2.33 2owoA1 LEU 576 HB3 0.38 -0.01 -0.02 -0.04 1.64 1.95 2owoA1 LEU 576 HG 0.18 0.10 0.11 -0.04 1.64 1.99 2owoA1 LEU 576 HD13 0.36 -0.03 -0.10 -0.04 0.93 1.12 2owoA1 LEU 576 HD23 0.28 -0.05 -0.19 -0.04 0.89 0.89 2owoA1 LEU 577 H 0.09 0.49 -0.19 -0.55 8.37 8.21 2owoA1 LEU 577 HA -0.09 0.29 0.45 -0.75 4.35 4.24 2owoA1 LEU 577 HB2 -0.01 0.07 0.14 -0.04 1.64 1.80 2owoA1 LEU 577 HB3 -0.11 -0.03 0.01 -0.04 1.64 1.46 2owoA1 LEU 577 HG 0.05 0.13 0.01 -0.04 1.64 1.79 2owoA1 LEU 577 HD13 -0.00 -0.05 -0.08 -0.04 0.93 0.76 2owoA1 LEU 577 HD23 -0.39 0.02 -0.03 -0.04 0.89 0.45 2owoA1 ALA 578 H 0.01 0.44 -0.20 -0.55 8.40 8.10 2owoA1 ALA 578 HA -0.03 -0.01 0.40 -0.75 4.34 3.95 2owoA1 ALA 578 HB3 0.01 0.00 0.13 -0.04 1.41 1.50 2owoA1 GLU 579 H -0.01 0.53 -0.21 -0.55 8.60 8.36 2owoA1 GLU 579 HA -0.00 -0.03 0.37 -0.75 4.29 3.88 2owoA1 GLU 579 HB2 -0.02 0.08 0.22 -0.04 2.09 2.32 2owoA1 GLU 579 HB3 -0.26 -0.01 0.00 -0.04 1.99 1.68 2owoA1 GLU 579 HG2 0.22 -0.04 0.05 -0.04 2.34 2.53 2owoA1 GLU 579 HG3 0.10 0.04 0.02 -0.04 2.34 2.46 2owoA1 GLY 580 H -0.07 0.30 -0.67 -0.55 8.43 7.45 2owoA1 GLY 580 HA2 -0.05 -0.02 0.23 -0.51 4.01 3.66 2owoA1 GLY 580 HA3 -0.05 0.12 0.87 -0.51 4.01 4.44 2owoA1 VAL 581 H -0.15 0.30 0.07 -0.55 8.24 7.92 2owoA1 VAL 581 HA -0.02 0.18 0.48 -0.75 4.13 4.01 2owoA1 VAL 581 HB 0.02 -0.11 -0.22 -0.04 2.12 1.77 2owoA1 VAL 581 HG13 0.23 -0.00 -0.12 -0.04 0.97 1.04 2owoA1 VAL 581 HG23 -0.18 0.01 0.01 -0.04 0.95 0.75 2owoA1 HIS 582 H -0.14 0.67 0.40 -0.55 8.41 8.79 2owoA1 HIS 582 HA -0.60 0.00 0.56 -0.75 4.63 3.84 2owoA1 HIS 582 HB2 -0.32 -0.12 0.11 -0.04 3.26 2.89 2owoA1 HIS 582 HB3 -0.24 0.17 -0.19 -0.04 3.20 2.90 2owoA1 HIS 582 HD2 -0.07 -0.06 -0.22 -0.04 6.97 6.58 2owoA1 HIS 582 HE1 -0.01 -0.02 -0.12 -0.04 7.75 7.56 2owoA1 TRP 583 H -0.59 0.24 0.16 -0.55 7.97 7.23 2owoA1 TRP 583 HA -0.10 0.29 0.67 -0.75 4.62 4.73 2owoA1 TRP 583 HB2 0.02 -0.03 0.01 -0.04 3.23 3.20 2owoA1 TRP 583 HB3 -0.03 0.03 -0.59 -0.04 3.23 2.60 2owoA1 TRP 583 HD1 -0.04 0.29 -0.34 -0.04 7.22 7.08 2owoA1 TRP 583 HE1 -0.46 -0.02 -0.01 -0.04 10.20 9.66 2owoA1 TRP 583 HE3 -0.22 0.11 -0.45 -0.04 7.59 6.99 2owoA1 TRP 583 HZ2 -0.25 -0.15 -0.01 -0.04 7.44 6.99 2owoA1 TRP 583 HZ3 -1.63 0.06 -0.18 -0.04 7.13 5.34 2owoA1 TRP 583 HH2 -0.39 0.00 -0.08 -0.04 7.19 6.68 2owoA1 PRO 584 HA 0.09 -0.00 0.53 -0.51 4.44 4.55 2owoA1 PRO 584 HB2 0.14 -0.04 0.12 -0.04 2.28 2.45 2owoA1 PRO 584 HB3 0.09 0.05 0.09 -0.04 2.02 2.21 2owoA1 PRO 584 HG2 0.10 0.03 0.11 -0.04 2.03 2.22 2owoA1 PRO 584 HG3 0.10 0.04 0.08 -0.04 2.03 2.21 2owoA1 PRO 584 HD2 0.23 -0.03 0.33 -0.04 3.68 4.17 2owoA1 PRO 584 HD3 0.16 0.33 0.30 -0.04 3.65 4.41 2owoA1 ALA 585 H 0.03 0.08 0.25 -0.55 8.40 8.21 2owoA1 ALA 585 HA 0.08 0.10 0.56 -0.75 4.34 4.33 2owoA1 ALA 585 HB3 -0.03 -0.00 0.12 -0.04 1.41 1.47 2owoA1 PRO 586 HA 0.06 0.13 0.27 -0.51 4.44 4.38 2owoA1 PRO 586 HB2 0.04 0.02 0.08 -0.04 2.28 2.38 2owoA1 PRO 586 HB3 0.07 0.06 0.10 -0.04 2.02 2.22 2owoA1 PRO 586 HG2 0.03 -0.02 0.04 -0.04 2.03 2.03 2owoA1 PRO 586 HG3 0.05 0.04 0.03 -0.04 2.03 2.10 2owoA1 PRO 586 HD2 0.03 -0.01 0.21 -0.04 3.68 3.87 2owoA1 PRO 586 HD3 0.09 0.28 0.26 -0.04 3.65 4.24