============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. PHE 21 1.000 20.535 -16.551 7.704 -99.200 -91.000 TYR 23 0.840 16.853 -19.360 12.927 -99.200 -91.000 PHE 26 1.000 11.051 -19.188 5.099 -99.200 -91.000 TYR 57 0.840 17.651 -6.961 6.488 -99.200 -91.000 TYR 120 0.840 23.414 -5.193 8.275 -99.200 -91.000 PHE 131 1.000 28.057 4.825 -0.187 -99.200 -91.000 HIS 134 0.900 32.230 7.128 -5.020 -99.200 -91.000 HIS 137 0.900 29.733 4.356 -11.131 -99.200 -91.000 TRP 138 1.040 30.633 0.152 -5.729 -99.200 -91.000 TRP6 138 1.020 30.541 1.204 -3.621 -99.200 -91.000 HIS 149 0.900 10.476 2.780 13.746 -99.200 -91.000 TRP 154 1.040 2.375 12.060 10.807 -99.200 -91.000 TRP6 154 1.020 1.256 13.826 11.883 -99.200 -91.000 HIS 156 0.900 8.851 4.740 18.516 -99.200 -91.000 PHE 158 1.000 12.000 13.254 11.457 -99.200 -91.000 TYR 162 0.840 16.124 5.927 9.001 -99.200 -91.000 PHE 172 1.000 20.659 4.698 -6.835 -99.200 -91.000 PHE 177 1.000 14.158 2.368 -2.728 -99.200 -91.000 PHE 208 1.000 1.883 -4.170 15.648 -99.200 -91.000 TYR 215 0.840 1.520 -6.968 27.339 -99.200 -91.000 PHE 221 1.000 1.044 2.721 49.948 -99.200 -91.000 TYR 230 0.840 7.401 -8.183 39.526 -99.200 -91.000 TYR 242 0.840 14.033 -1.709 29.776 -99.200 -91.000 TYR 266 0.840 23.946 -2.142 28.890 -99.200 -91.000 HIS 267 0.900 25.416 3.708 33.582 -99.200 -91.000 PHE 282 1.000 19.672 -10.289 31.252 -99.200 -91.000 PHE 303 1.000 11.912 -9.821 36.507 -99.200 -91.000 HIS 306 0.900 8.785 -0.640 30.542 -99.200 -91.000 PHE 307 1.000 10.552 2.126 40.728 -99.200 -91.000 TYR 316 0.840 4.090 -1.196 28.411 -99.200 -91.000 TYR 317 0.840 4.665 -4.357 20.469 -99.200 -91.000 PHE 335 1.000 6.436 -2.045 40.480 -99.200 -91.000 TYR 336 0.840 0.012 5.566 35.969 -99.200 -91.000 TRP 343 1.040 8.406 14.789 36.207 -99.200 -91.000 TRP6 343 1.020 8.913 16.873 37.188 -99.200 -91.000 HIS 362 0.900 -2.884 11.008 19.221 -99.200 -91.000 PHE 370 1.000 -0.794 -0.316 28.497 -99.200 -91.000 TYR 384 0.840 -0.654 3.556 20.141 -99.200 -91.000 PHE 385 1.000 1.668 -0.729 18.194 -99.200 -91.000 TYR 406 0.840 -22.511 0.850 31.993 -99.200 -91.000 PHE 426 1.000 -15.576 19.352 16.079 -99.200 -91.000 TYR 430 0.840 -17.128 20.498 19.762 -99.200 -91.000 TYR 446 0.840 -17.324 24.115 14.703 -99.200 -91.000 HIS 448 0.900 -21.148 20.125 16.309 -99.200 -91.000 TYR 454 0.840 -26.248 21.048 23.569 -99.200 -91.000 HIS 462 0.900 -15.092 15.791 31.371 -99.200 -91.000 HIS 464 0.900 -21.042 6.944 32.514 -99.200 -91.000 TRP 465 1.040 -21.473 10.952 29.265 -99.200 -91.000 TRP6 465 1.020 -22.488 9.302 27.922 -99.200 -91.000 HIS 474 0.900 -7.852 2.088 26.020 -99.200 -91.000 HIS 485 0.900 -4.538 19.792 15.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oyyA1 MET 1 HA -0.01 0.17 0.27 -0.75 4.52 4.19 1oyyA1 MET 1 HB2 0.00 -0.10 -0.01 -0.04 2.15 2.00 1oyyA1 MET 1 HB3 0.00 -0.04 0.03 -0.04 2.03 1.98 1oyyA1 MET 1 HG2 -0.00 -0.03 0.06 -0.04 2.63 2.62 1oyyA1 MET 1 HG3 -0.00 -0.07 0.03 -0.04 2.56 2.47 1oyyA1 MET 1 HE3 -0.01 -0.02 0.00 -0.04 2.10 2.03 1oyyA1 ALA 2 H 0.00 0.16 0.07 -0.55 8.40 8.10 1oyyA1 ALA 2 HA 0.02 0.07 0.38 -0.75 4.34 4.05 1oyyA1 ALA 2 HB3 0.02 0.04 0.16 -0.04 1.41 1.59 1oyyA1 GLN 3 H 0.01 0.06 -0.02 -0.55 8.47 7.98 1oyyA1 GLN 3 HA 0.02 0.07 0.86 -0.75 4.36 4.56 1oyyA1 GLN 3 HB2 0.01 -0.03 0.03 -0.04 2.15 2.11 1oyyA1 GLN 3 HB3 0.01 0.03 -0.04 -0.04 2.02 1.98 1oyyA1 GLN 3 HG2 0.01 0.01 -0.08 -0.04 2.40 2.30 1oyyA1 GLN 3 HG3 0.01 0.03 -0.27 -0.04 2.39 2.12 1oyyA1 GLN 3 HE21 0.00 -0.08 -0.02 -0.04 6.97 6.83 1oyyA1 GLN 3 HE22 0.01 0.06 -0.04 -0.04 7.69 7.67 1oyyA1 ALA 4 H 0.02 0.02 -0.09 -0.55 8.40 7.81 1oyyA1 ALA 4 HA 0.03 0.18 0.05 -0.75 4.34 3.84 1oyyA1 ALA 4 HB3 0.02 -0.03 -0.07 -0.04 1.41 1.28 1oyyA1 GLU 5 H 0.03 0.34 0.30 -0.55 8.60 8.72 1oyyA1 GLU 5 HA 0.01 0.10 0.39 -0.75 4.29 4.04 1oyyA1 GLU 5 HB2 0.03 -0.12 0.04 -0.04 2.09 2.00 1oyyA1 GLU 5 HB3 0.01 -0.10 0.07 -0.04 1.99 1.93 1oyyA1 GLU 5 HG2 0.02 0.20 0.14 -0.04 2.34 2.65 1oyyA1 GLU 5 HG3 0.03 0.21 0.18 -0.04 2.34 2.72 1oyyA1 VAL 6 H 0.03 0.11 -0.10 -0.55 8.24 7.72 1oyyA1 VAL 6 HA 0.02 0.17 0.69 -0.75 4.13 4.25 1oyyA1 VAL 6 HB 0.03 0.03 -0.07 -0.04 2.12 2.08 1oyyA1 VAL 6 HG13 0.03 -0.07 -0.20 -0.04 0.97 0.68 1oyyA1 VAL 6 HG23 0.02 0.01 -0.18 -0.04 0.95 0.76 1oyyA1 LEU 7 H 0.02 0.04 0.07 -0.55 8.37 7.95 1oyyA1 LEU 7 HA 0.01 0.23 0.79 -0.75 4.35 4.63 1oyyA1 LEU 7 HB2 0.01 0.09 0.04 -0.04 1.64 1.74 1oyyA1 LEU 7 HB3 0.01 -0.09 0.17 -0.04 1.64 1.69 1oyyA1 LEU 7 HG 0.01 0.04 0.05 -0.04 1.64 1.70 1oyyA1 LEU 7 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1oyyA1 LEU 7 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 1oyyA1 ASN 8 H 0.02 0.07 0.05 -0.55 8.53 8.13 1oyyA1 ASN 8 HA 0.02 0.23 0.77 -0.75 4.76 5.02 1oyyA1 ASN 8 HB2 0.02 0.09 0.04 -0.04 2.88 2.98 1oyyA1 ASN 8 HB3 0.02 -0.02 0.16 -0.04 2.79 2.91 1oyyA1 ASN 8 HD21 0.02 0.06 0.00 -0.04 7.03 7.07 1oyyA1 ASN 8 HD22 0.02 0.07 0.04 -0.04 7.74 7.82 1oyyA1 LEU 9 H 0.02 0.33 0.09 -0.55 8.37 8.27 1oyyA1 LEU 9 HA 0.03 0.07 0.16 -0.75 4.35 3.86 1oyyA1 LEU 9 HB2 0.02 -0.06 0.08 -0.04 1.64 1.64 1oyyA1 LEU 9 HB3 0.03 0.07 -0.00 -0.04 1.64 1.69 1oyyA1 LEU 9 HG 0.02 -0.01 0.09 -0.04 1.64 1.70 1oyyA1 LEU 9 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 1oyyA1 LEU 9 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 1oyyA1 GLU 10 H 0.03 0.08 -0.18 -0.55 8.60 7.98 1oyyA1 GLU 10 HA 0.03 0.11 0.34 -0.75 4.29 4.01 1oyyA1 GLU 10 HB2 0.02 0.06 0.07 -0.04 2.09 2.20 1oyyA1 GLU 10 HB3 0.03 -0.08 0.07 -0.04 1.99 1.96 1oyyA1 GLU 10 HG2 0.02 0.02 -0.04 -0.04 2.34 2.31 1oyyA1 GLU 10 HG3 0.03 -0.01 -0.23 -0.04 2.34 2.09 1oyyA1 SER 11 H 0.03 0.10 -0.11 -0.55 8.46 7.93 1oyyA1 SER 11 HA 0.05 0.08 0.54 -0.75 4.49 4.41 1oyyA1 SER 11 HB2 0.03 0.02 0.12 -0.04 3.95 4.08 1oyyA1 SER 11 HB3 0.03 -0.01 0.07 -0.04 3.93 3.98 1oyyA1 GLY 12 H 0.04 0.41 -0.36 -0.55 8.43 7.98 1oyyA1 GLY 12 HA2 0.04 -0.03 0.24 -0.51 4.01 3.76 1oyyA1 GLY 12 HA3 0.05 0.10 0.16 -0.51 4.01 3.80 1oyyA1 ALA 13 H 0.09 0.47 -0.16 -0.55 8.40 8.25 1oyyA1 ALA 13 HA 0.16 0.05 0.30 -0.75 4.34 4.08 1oyyA1 ALA 13 HB3 0.22 0.01 0.06 -0.04 1.41 1.65 1oyyA1 LYS 14 H 0.17 0.20 -0.17 -0.55 8.42 8.07 1oyyA1 LYS 14 HA -0.17 -0.02 0.22 -0.75 4.32 3.60 1oyyA1 LYS 14 HB2 0.04 0.08 0.07 -0.04 1.87 2.01 1oyyA1 LYS 14 HB3 -0.09 0.04 0.05 -0.04 1.79 1.75 1oyyA1 LYS 14 HG2 0.17 -0.06 -0.01 -0.04 1.46 1.51 1oyyA1 LYS 14 HG3 0.38 -0.03 0.04 -0.04 1.46 1.81 1oyyA1 LYS 14 HD2 0.13 0.04 0.01 -0.04 1.69 1.83 1oyyA1 LYS 14 HD3 0.07 0.04 0.01 -0.04 1.68 1.76 1oyyA1 LYS 14 HE2 0.27 -0.06 0.00 -0.04 2.99 3.16 1oyyA1 LYS 14 HE3 0.20 -0.02 -0.01 -0.04 2.99 3.12 1oyyA1 GLN 15 H 0.05 0.47 -0.18 -0.55 8.47 8.26 1oyyA1 GLN 15 HA 0.00 -0.01 0.34 -0.75 4.36 3.94 1oyyA1 GLN 15 HB2 0.02 -0.00 0.04 -0.04 2.15 2.17 1oyyA1 GLN 15 HB3 0.03 0.10 0.11 -0.04 2.02 2.22 1oyyA1 GLN 15 HG2 0.01 -0.00 -0.20 -0.04 2.40 2.16 1oyyA1 GLN 15 HG3 0.01 -0.04 -0.00 -0.04 2.39 2.31 1oyyA1 GLN 15 HE21 0.01 0.02 -0.05 -0.04 6.97 6.91 1oyyA1 GLN 15 HE22 0.01 -0.06 -0.05 -0.04 7.69 7.55 1oyyA1 VAL 16 H 0.07 0.69 -0.09 -0.55 8.24 8.35 1oyyA1 VAL 16 HA 0.04 0.00 0.30 -0.75 4.13 3.72 1oyyA1 VAL 16 HB 0.16 0.05 0.14 -0.04 2.12 2.43 1oyyA1 VAL 16 HG13 0.19 -0.01 -0.06 -0.04 0.97 1.05 1oyyA1 VAL 16 HG23 0.08 0.12 -0.01 -0.04 0.95 1.09 1oyyA1 LEU 17 H 0.08 0.62 -0.05 -0.55 8.37 8.48 1oyyA1 LEU 17 HA 0.20 -0.07 0.23 -0.75 4.35 3.95 1oyyA1 LEU 17 HB2 -0.20 -0.00 -0.06 -0.04 1.64 1.34 1oyyA1 LEU 17 HB3 -0.21 0.19 -0.01 -0.04 1.64 1.56 1oyyA1 LEU 17 HG -0.07 0.04 -0.47 -0.04 1.64 1.10 1oyyA1 LEU 17 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 1oyyA1 LEU 17 HD23 -1.07 0.01 -0.46 -0.04 0.89 -0.68 1oyyA1 GLN 18 H -0.03 0.47 -0.23 -0.55 8.47 8.14 1oyyA1 GLN 18 HA -0.02 0.41 0.52 -0.75 4.36 4.52 1oyyA1 GLN 18 HB2 -0.03 0.09 0.18 -0.04 2.15 2.35 1oyyA1 GLN 18 HB3 -0.03 -0.08 -0.01 -0.04 2.02 1.86 1oyyA1 GLN 18 HG2 -0.04 0.11 0.10 -0.04 2.40 2.53 1oyyA1 GLN 18 HG3 -0.09 -0.09 -0.04 -0.04 2.39 2.13 1oyyA1 GLN 18 HE21 -0.03 -0.12 0.01 -0.04 6.97 6.79 1oyyA1 GLN 18 HE22 -0.04 0.19 0.10 -0.04 7.69 7.89 1oyyA1 GLU 19 H -0.01 0.74 0.15 -0.55 8.60 8.93 1oyyA1 GLU 19 HA -0.05 0.07 0.50 -0.75 4.29 4.07 1oyyA1 GLU 19 HB2 -0.02 0.03 -0.03 -0.04 2.09 2.03 1oyyA1 GLU 19 HB3 -0.04 -0.04 -0.03 -0.04 1.99 1.85 1oyyA1 GLU 19 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.24 1oyyA1 GLU 19 HG3 -0.02 0.06 0.07 -0.04 2.34 2.41 1oyyA1 THR 20 H -0.03 1.00 0.15 -0.55 8.28 8.85 1oyyA1 THR 20 HA -0.21 0.20 0.95 -0.75 4.39 4.58 1oyyA1 THR 20 HB -0.13 -0.02 0.10 -0.04 4.32 4.23 1oyyA1 THR 20 HG23 -0.64 0.01 -0.06 -0.04 1.22 0.48 1oyyA1 PHE 21 H 0.10 0.28 -0.06 -0.55 8.34 8.10 1oyyA1 PHE 21 HA -0.18 0.21 0.74 -0.75 4.62 4.63 1oyyA1 PHE 21 HB2 -0.06 0.05 0.10 -0.04 3.15 3.20 1oyyA1 PHE 21 HB3 -0.26 -0.06 0.15 -0.04 3.06 2.85 1oyyA1 PHE 21 HD2 -0.00 0.01 -0.13 -0.04 7.28 7.13 1oyyA1 PHE 21 HE2 0.03 -0.01 -0.15 -0.04 7.38 7.20 1oyyA1 PHE 21 HZ 0.02 0.01 -0.17 -0.04 7.32 7.15 1oyyA1 GLY 22 H -0.12 0.18 -0.49 -0.55 8.43 7.45 1oyyA1 GLY 22 HA2 -0.10 0.23 0.39 -0.51 4.01 4.02 1oyyA1 GLY 22 HA3 -0.19 -0.07 0.25 -0.51 4.01 3.49 1oyyA1 TYR 23 H -0.16 0.22 -0.42 -0.55 8.29 7.37 1oyyA1 TYR 23 HA -0.01 0.04 0.52 -0.75 4.56 4.35 1oyyA1 TYR 23 HB2 -0.05 -0.03 -0.09 -0.04 3.06 2.86 1oyyA1 TYR 23 HB3 -0.04 -0.09 0.08 -0.04 2.98 2.89 1oyyA1 TYR 23 HD2 -0.00 -0.05 -0.01 -0.04 7.15 7.04 1oyyA1 TYR 23 HE2 -0.00 -0.08 0.01 -0.04 6.85 6.74 1oyyA1 GLN 24 H 0.09 0.04 0.14 -0.55 8.47 8.20 1oyyA1 GLN 24 HA -0.01 0.25 0.88 -0.75 4.36 4.73 1oyyA1 GLN 24 HB2 0.02 0.03 0.09 -0.04 2.15 2.25 1oyyA1 GLN 24 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 1oyyA1 GLN 24 HG2 -0.01 0.00 0.07 -0.04 2.40 2.42 1oyyA1 GLN 24 HG3 -0.00 0.04 0.01 -0.04 2.39 2.40 1oyyA1 GLN 24 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.87 1oyyA1 GLN 24 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.65 1oyyA1 GLN 25 H -0.02 0.13 0.13 -0.55 8.47 8.17 1oyyA1 GLN 25 HA -0.14 0.15 0.81 -0.75 4.36 4.43 1oyyA1 GLN 25 HB2 -0.02 0.01 -0.15 -0.04 2.15 1.96 1oyyA1 GLN 25 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.97 1oyyA1 GLN 25 HG2 0.04 -0.14 0.11 -0.04 2.40 2.37 1oyyA1 GLN 25 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 1oyyA1 GLN 25 HE21 0.03 -0.02 0.00 -0.04 6.97 6.94 1oyyA1 GLN 25 HE22 0.04 -0.05 0.00 -0.04 7.69 7.64 1oyyA1 PHE 26 H -0.03 0.10 0.07 -0.55 8.34 7.92 1oyyA1 PHE 26 HA -0.02 0.10 0.51 -0.75 4.62 4.45 1oyyA1 PHE 26 HB2 -0.01 -0.01 0.03 -0.04 3.15 3.13 1oyyA1 PHE 26 HB3 -0.02 -0.07 -0.27 -0.04 3.06 2.66 1oyyA1 PHE 26 HD2 -0.01 0.01 -0.04 -0.04 7.28 7.20 1oyyA1 PHE 26 HE2 -0.00 0.01 -0.12 -0.04 7.38 7.22 1oyyA1 PHE 26 HZ 0.02 0.01 -0.29 -0.04 7.32 7.01 1oyyA1 ARG 27 H 0.15 0.13 0.15 -0.55 8.46 8.33 1oyyA1 ARG 27 HA 0.02 0.21 0.72 -0.75 4.34 4.54 1oyyA1 ARG 27 HB2 -0.02 -0.01 0.23 -0.04 1.90 2.06 1oyyA1 ARG 27 HB3 -0.02 0.08 0.12 -0.04 1.80 1.94 1oyyA1 ARG 27 HG2 -0.04 0.02 0.00 -0.04 1.67 1.61 1oyyA1 ARG 27 HG3 -0.06 -0.05 0.03 -0.04 1.67 1.55 1oyyA1 ARG 27 HD2 -0.09 0.11 0.08 -0.04 3.22 3.29 1oyyA1 ARG 27 HD3 -0.06 0.02 0.05 -0.04 3.22 3.19 1oyyA1 PRO 28 HA -0.01 -0.13 0.38 -0.51 4.44 4.17 1oyyA1 PRO 28 HB2 -0.01 0.05 0.13 -0.04 2.28 2.41 1oyyA1 PRO 28 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 1oyyA1 PRO 28 HG2 0.00 0.07 0.11 -0.04 2.03 2.18 1oyyA1 PRO 28 HG3 0.01 0.02 0.11 -0.04 2.03 2.14 1oyyA1 PRO 28 HD2 0.00 0.13 0.25 -0.04 3.68 4.02 1oyyA1 PRO 28 HD3 0.03 0.35 0.29 -0.04 3.65 4.28 1oyyA1 GLY 29 H -0.04 0.08 0.08 -0.55 8.43 8.00 1oyyA1 GLY 29 HA2 -0.05 -0.01 0.36 -0.51 4.01 3.80 1oyyA1 GLY 29 HA3 -0.06 0.23 0.71 -0.51 4.01 4.38 1oyyA1 GLN 30 H -0.07 0.92 -0.24 -0.55 8.47 8.54 1oyyA1 GLN 30 HA -0.14 0.02 0.18 -0.75 4.36 3.66 1oyyA1 GLN 30 HB2 -0.03 -0.02 0.04 -0.04 2.15 2.11 1oyyA1 GLN 30 HB3 -0.13 -0.05 -0.04 -0.04 2.02 1.77 1oyyA1 GLN 30 HG2 -0.05 -0.02 0.07 -0.04 2.40 2.36 1oyyA1 GLN 30 HG3 -0.03 0.31 0.15 -0.04 2.39 2.78 1oyyA1 GLN 30 HE21 -0.05 -0.05 0.08 -0.04 6.97 6.91 1oyyA1 GLN 30 HE22 -0.05 0.31 0.16 -0.04 7.69 8.07 1oyyA1 GLU 31 H -0.30 0.11 -0.22 -0.55 8.60 7.64 1oyyA1 GLU 31 HA -0.85 0.12 0.43 -0.75 4.29 3.23 1oyyA1 GLU 31 HB2 -0.27 -0.01 0.05 -0.04 2.09 1.82 1oyyA1 GLU 31 HB3 -0.16 0.02 0.02 -0.04 1.99 1.83 1oyyA1 GLU 31 HG2 -0.11 0.02 -0.04 -0.04 2.34 2.17 1oyyA1 GLU 31 HG3 -0.29 0.00 0.02 -0.04 2.34 2.04 1oyyA1 GLU 32 H -0.14 0.09 -0.10 -0.55 8.60 7.90 1oyyA1 GLU 32 HA -0.07 0.05 0.22 -0.75 4.29 3.74 1oyyA1 GLU 32 HB2 -0.05 -0.04 0.08 -0.04 2.09 2.04 1oyyA1 GLU 32 HB3 -0.06 0.08 0.11 -0.04 1.99 2.08 1oyyA1 GLU 32 HG2 -0.04 0.05 -0.15 -0.04 2.34 2.16 1oyyA1 GLU 32 HG3 -0.03 0.01 0.02 -0.04 2.34 2.30 1oyyA1 ILE 33 H -0.11 0.36 -0.33 -0.55 8.25 7.61 1oyyA1 ILE 33 HA -0.04 0.08 0.42 -0.75 4.18 3.90 1oyyA1 ILE 33 HB -0.09 0.08 0.01 -0.04 1.89 1.84 1oyyA1 ILE 33 HG12 -0.07 0.22 -0.13 -0.04 1.49 1.48 1oyyA1 ILE 33 HG13 -0.05 -0.05 -0.16 -0.04 1.21 0.91 1oyyA1 ILE 33 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.74 1oyyA1 ILE 33 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1oyyA1 ILE 34 H -0.16 0.38 -0.10 -0.55 8.25 7.83 1oyyA1 ILE 34 HA -0.04 0.13 0.40 -0.75 4.18 3.91 1oyyA1 ILE 34 HB -0.23 -0.01 0.22 -0.04 1.89 1.83 1oyyA1 ILE 34 HG12 -0.08 0.04 0.05 -0.04 1.49 1.46 1oyyA1 ILE 34 HG13 -0.20 0.36 0.21 -0.04 1.21 1.53 1oyyA1 ILE 34 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 1oyyA1 ILE 34 HD13 -0.18 -0.07 -0.11 -0.04 0.88 0.48 1oyyA1 ASP 35 H -0.09 0.72 -0.09 -0.55 8.40 8.39 1oyyA1 ASP 35 HA -0.02 0.02 0.07 -0.75 4.63 3.95 1oyyA1 ASP 35 HB2 -0.04 0.04 0.03 -0.04 2.71 2.69 1oyyA1 ASP 35 HB3 -0.02 -0.02 -0.01 -0.04 2.70 2.61 1oyyA1 THR 36 H -0.03 0.29 -0.41 -0.55 8.28 7.57 1oyyA1 THR 36 HA -0.01 -0.00 0.38 -0.75 4.39 4.00 1oyyA1 THR 36 HB -0.01 0.08 0.14 -0.04 4.32 4.49 1oyyA1 THR 36 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 1oyyA1 VAL 37 H -0.01 0.80 -0.04 -0.55 8.24 8.45 1oyyA1 VAL 37 HA 0.02 0.08 0.40 -0.75 4.13 3.89 1oyyA1 VAL 37 HB 0.01 0.03 0.14 -0.04 2.12 2.26 1oyyA1 VAL 37 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 1oyyA1 VAL 37 HG23 0.03 0.07 -0.01 -0.04 0.95 0.99 1oyyA1 LEU 38 H 0.01 0.46 -0.24 -0.55 8.37 8.05 1oyyA1 LEU 38 HA 0.02 0.09 0.13 -0.75 4.35 3.84 1oyyA1 LEU 38 HB2 0.01 -0.00 0.01 -0.04 1.64 1.62 1oyyA1 LEU 38 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 1oyyA1 LEU 38 HG 0.02 0.04 -0.03 -0.04 1.64 1.63 1oyyA1 LEU 38 HD13 0.02 -0.06 -0.17 -0.04 0.93 0.69 1oyyA1 LEU 38 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 1oyyA1 SER 39 H 0.01 0.30 -0.49 -0.55 8.46 7.74 1oyyA1 SER 39 HA 0.01 -0.03 0.40 -0.75 4.49 4.12 1oyyA1 SER 39 HB2 0.00 -0.12 0.11 -0.04 3.95 3.90 1oyyA1 SER 39 HB3 0.00 0.13 0.16 -0.04 3.93 4.18 1oyyA1 GLY 40 H 0.02 0.43 -0.40 -0.55 8.43 7.93 1oyyA1 GLY 40 HA2 0.02 0.07 0.25 -0.51 4.01 3.84 1oyyA1 GLY 40 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 1oyyA1 ARG 41 H 0.01 0.34 -0.08 -0.55 8.46 8.18 1oyyA1 ARG 41 HA 0.00 0.16 0.93 -0.75 4.34 4.68 1oyyA1 ARG 41 HB2 0.00 -0.02 -0.00 -0.04 1.90 1.84 1oyyA1 ARG 41 HB3 0.01 -0.05 0.09 -0.04 1.80 1.80 1oyyA1 ARG 41 HG2 0.01 0.13 -0.21 -0.04 1.67 1.56 1oyyA1 ARG 41 HG3 0.00 0.05 0.04 -0.04 1.67 1.71 1oyyA1 ARG 41 HD2 0.00 -0.05 -0.00 -0.04 3.22 3.13 1oyyA1 ARG 41 HD3 0.00 -0.11 -0.00 -0.04 3.22 3.06 1oyyA1 ASP 42 H 0.00 0.16 0.21 -0.55 8.40 8.22 1oyyA1 ASP 42 HA 0.05 0.25 0.50 -0.75 4.63 4.68 1oyyA1 ASP 42 HB2 0.00 0.20 0.06 -0.04 2.71 2.93 1oyyA1 ASP 42 HB3 0.04 -0.09 -0.13 -0.04 2.70 2.48 1oyyA1 CYS 43 H 0.07 0.55 0.43 -0.55 8.50 9.00 1oyyA1 CYS 43 HA 0.03 0.15 1.07 -0.75 4.58 5.08 1oyyA1 CYS 43 HB2 0.05 0.07 0.12 -0.04 2.97 3.17 1oyyA1 CYS 43 HB3 0.04 -0.14 -0.30 -0.04 2.97 2.53 1oyyA1 LEU 44 H 0.03 0.66 0.21 -0.55 8.37 8.73 1oyyA1 LEU 44 HA 0.06 0.21 1.03 -0.75 4.35 4.90 1oyyA1 LEU 44 HB2 0.06 -0.01 -0.04 -0.04 1.64 1.61 1oyyA1 LEU 44 HB3 0.04 -0.01 0.12 -0.04 1.64 1.75 1oyyA1 LEU 44 HG 0.05 0.00 -0.39 -0.04 1.64 1.26 1oyyA1 LEU 44 HD13 0.08 0.02 -0.14 -0.04 0.93 0.85 1oyyA1 LEU 44 HD23 0.06 -0.02 -0.10 -0.04 0.89 0.79 1oyyA1 VAL 45 H 0.05 0.54 0.29 -0.55 8.24 8.57 1oyyA1 VAL 45 HA 0.00 0.17 0.85 -0.75 4.13 4.40 1oyyA1 VAL 45 HB 0.05 -0.10 0.27 -0.04 2.12 2.30 1oyyA1 VAL 45 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.69 1oyyA1 VAL 45 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 1oyyA1 VAL 46 H -0.03 0.67 0.18 -0.55 8.24 8.50 1oyyA1 VAL 46 HA -0.02 0.28 0.86 -0.75 4.13 4.49 1oyyA1 VAL 46 HB -0.06 -0.00 0.32 -0.04 2.12 2.34 1oyyA1 VAL 46 HG13 -0.08 -0.01 -0.12 -0.04 0.97 0.72 1oyyA1 VAL 46 HG23 0.05 -0.01 -0.22 -0.04 0.95 0.72 1oyyA1 MET 47 H -0.06 0.26 0.11 -0.55 8.47 8.23 1oyyA1 MET 47 HA -0.16 0.18 0.94 -0.75 4.52 4.73 1oyyA1 MET 47 HB2 -0.04 -0.18 -0.07 -0.04 2.15 1.82 1oyyA1 MET 47 HB3 -0.07 0.11 -0.10 -0.04 2.03 1.93 1oyyA1 MET 47 HG2 -0.07 0.02 -0.18 -0.04 2.63 2.37 1oyyA1 MET 47 HG3 -0.03 -0.07 -0.20 -0.04 2.56 2.21 1oyyA1 MET 47 HE3 -0.06 -0.01 -0.09 -0.04 2.10 1.90 1oyyA1 PRO 48 HA -0.10 0.09 0.34 -0.51 4.44 4.26 1oyyA1 PRO 48 HB2 0.04 0.08 -0.18 -0.04 2.28 2.18 1oyyA1 PRO 48 HB3 -0.12 0.11 0.11 -0.04 2.02 2.08 1oyyA1 PRO 48 HG2 -0.06 -0.03 -0.10 -0.04 2.03 1.79 1oyyA1 PRO 48 HG3 -0.08 0.13 0.01 -0.04 2.03 2.05 1oyyA1 PRO 48 HD2 -0.14 0.01 0.19 -0.04 3.68 3.70 1oyyA1 PRO 48 HD3 -0.31 0.23 -0.02 -0.04 3.65 3.51 1oyyA1 THR 49 H 0.19 0.16 0.10 -0.55 8.28 8.18 1oyyA1 THR 49 HA 0.02 -0.17 0.26 -0.75 4.39 3.75 1oyyA1 THR 49 HB -0.14 0.22 0.05 -0.04 4.32 4.41 1oyyA1 THR 49 HG23 -0.17 0.02 0.04 -0.04 1.22 1.07 1oyyA1 GLY 50 H 0.00 -0.04 0.15 -0.55 8.43 8.00 1oyyA1 GLY 50 HA2 -0.01 -0.16 0.34 -0.51 4.01 3.67 1oyyA1 GLY 50 HA3 -0.02 0.21 0.45 -0.51 4.01 4.14 1oyyA1 GLY 51 H -0.02 0.17 -0.01 -0.55 8.43 8.01 1oyyA1 GLY 51 HA2 -0.04 0.18 0.10 -0.51 4.01 3.74 1oyyA1 GLY 51 HA3 -0.05 0.03 0.13 -0.51 4.01 3.61 1oyyA1 GLY 52 H -0.04 -0.13 -0.24 -0.55 8.43 7.47 1oyyA1 GLY 52 HA2 -0.07 0.00 0.24 -0.51 4.01 3.66 1oyyA1 GLY 52 HA3 -0.08 0.26 0.83 -0.51 4.01 4.50 1oyyA1 LYS 53 H -0.02 0.05 0.08 -0.55 8.42 7.98 1oyyA1 LYS 53 HA -0.04 0.29 0.61 -0.75 4.32 4.43 1oyyA1 LYS 53 HB2 0.04 -0.04 0.05 -0.04 1.87 1.87 1oyyA1 LYS 53 HB3 0.08 0.01 -0.08 -0.04 1.79 1.76 1oyyA1 LYS 53 HG2 0.02 0.06 -0.06 -0.04 1.46 1.44 1oyyA1 LYS 53 HG3 -0.01 0.03 -0.19 -0.04 1.46 1.24 1oyyA1 LYS 53 HD2 0.06 -0.08 -0.08 -0.04 1.69 1.55 1oyyA1 LYS 53 HD3 -0.00 -0.09 -0.02 -0.04 1.68 1.53 1oyyA1 LYS 53 HE2 0.06 -0.06 -0.08 -0.04 2.99 2.88 1oyyA1 LYS 53 HE3 0.06 -0.18 -0.31 -0.04 2.99 2.52 1oyyA1 SER 54 H -0.07 0.11 -0.03 -0.55 8.46 7.92 1oyyA1 SER 54 HA -0.65 0.09 0.32 -0.75 4.49 3.50 1oyyA1 SER 54 HB2 -0.15 0.11 -0.05 -0.04 3.95 3.82 1oyyA1 SER 54 HB3 -0.03 0.04 0.03 -0.04 3.93 3.93 1oyyA1 LEU 55 H -0.23 0.12 -0.37 -0.55 8.37 7.34 1oyyA1 LEU 55 HA -0.42 0.08 0.26 -0.75 4.35 3.51 1oyyA1 LEU 55 HB2 -0.14 0.09 -0.05 -0.04 1.64 1.50 1oyyA1 LEU 55 HB3 -0.14 0.02 -0.15 -0.04 1.64 1.33 1oyyA1 LEU 55 HG -0.20 -0.04 -0.03 -0.04 1.64 1.33 1oyyA1 LEU 55 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 1oyyA1 LEU 55 HD23 -0.93 0.01 -0.05 -0.04 0.89 -0.12 1oyyA1 CYS 56 H -0.18 0.23 -0.43 -0.55 8.50 7.57 1oyyA1 CYS 56 HA -0.08 0.06 0.37 -0.75 4.58 4.17 1oyyA1 CYS 56 HB2 -0.02 0.17 -0.02 -0.04 2.97 3.06 1oyyA1 CYS 56 HB3 -0.00 0.00 -0.09 -0.04 2.97 2.84 1oyyA1 TYR 57 H -0.49 0.21 -0.39 -0.55 8.29 7.07 1oyyA1 TYR 57 HA -0.01 0.26 0.78 -0.75 4.56 4.83 1oyyA1 TYR 57 HB2 -0.03 0.03 -0.06 -0.04 3.06 2.95 1oyyA1 TYR 57 HB3 -0.02 0.00 -0.05 -0.04 2.98 2.87 1oyyA1 TYR 57 HD2 -0.03 0.02 -0.21 -0.04 7.15 6.88 1oyyA1 TYR 57 HE2 0.02 -0.07 -0.14 -0.04 6.85 6.62 1oyyA1 GLN 58 H -0.48 0.54 0.12 -0.55 8.47 8.10 1oyyA1 GLN 58 HA 0.11 0.06 -0.01 -0.75 4.36 3.77 1oyyA1 GLN 58 HB2 -0.24 -0.05 -0.00 -0.04 2.15 1.82 1oyyA1 GLN 58 HB3 0.21 0.04 -0.09 -0.04 2.02 2.14 1oyyA1 GLN 58 HG2 0.17 0.01 -0.11 -0.04 2.40 2.43 1oyyA1 GLN 58 HG3 -0.35 0.05 -0.01 -0.04 2.39 2.04 1oyyA1 GLN 58 HE21 0.15 -0.03 -0.09 -0.04 6.97 6.95 1oyyA1 GLN 58 HE22 0.36 -0.02 -0.10 -0.04 7.69 7.89 1oyyA1 ILE 59 H -0.06 0.56 -0.11 -0.55 8.25 8.10 1oyyA1 ILE 59 HA 0.17 0.04 0.38 -0.75 4.18 4.02 1oyyA1 ILE 59 HB 0.03 0.11 0.08 -0.04 1.89 2.08 1oyyA1 ILE 59 HG12 0.17 0.00 -0.08 -0.04 1.49 1.54 1oyyA1 ILE 59 HG13 -0.15 0.01 0.02 -0.04 1.21 1.04 1oyyA1 ILE 59 HG23 0.15 -0.01 -0.05 -0.04 0.93 0.98 1oyyA1 ILE 59 HD13 0.18 -0.00 -0.06 -0.04 0.88 0.96 1oyyA1 PRO 60 HA 0.05 -0.00 0.06 -0.51 4.44 4.04 1oyyA1 PRO 60 HB2 0.05 0.10 -0.10 -0.04 2.28 2.30 1oyyA1 PRO 60 HB3 0.03 0.01 -0.05 -0.04 2.02 1.97 1oyyA1 PRO 60 HG2 0.07 0.10 -0.05 -0.04 2.03 2.11 1oyyA1 PRO 60 HG3 0.03 0.12 -0.02 -0.04 2.03 2.12 1oyyA1 PRO 60 HD2 0.02 -0.09 -0.78 -0.04 3.68 2.78 1oyyA1 PRO 60 HD3 0.02 0.02 -0.05 -0.04 3.65 3.60 1oyyA1 ALA 61 H 0.08 0.43 -0.38 -0.55 8.40 7.99 1oyyA1 ALA 61 HA 0.06 0.05 0.12 -0.75 4.34 3.81 1oyyA1 ALA 61 HB3 0.09 0.01 -0.02 -0.04 1.41 1.44 1oyyA1 LEU 62 H 0.10 0.37 -0.20 -0.55 8.37 8.09 1oyyA1 LEU 62 HA 0.06 0.06 0.47 -0.75 4.35 4.18 1oyyA1 LEU 62 HB2 0.13 0.12 0.19 -0.04 1.64 2.04 1oyyA1 LEU 62 HB3 0.08 -0.10 -0.00 -0.04 1.64 1.57 1oyyA1 LEU 62 HG 0.15 0.04 0.00 -0.04 1.64 1.78 1oyyA1 LEU 62 HD13 0.09 -0.03 -0.05 -0.04 0.93 0.90 1oyyA1 LEU 62 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1oyyA1 LEU 63 H 0.07 0.46 -0.21 -0.55 8.37 8.14 1oyyA1 LEU 63 HA 0.04 -0.15 0.87 -0.75 4.35 4.36 1oyyA1 LEU 63 HB2 0.05 0.10 -0.01 -0.04 1.64 1.75 1oyyA1 LEU 63 HB3 0.04 -0.12 0.10 -0.04 1.64 1.62 1oyyA1 LEU 63 HG 0.08 0.14 -0.14 -0.04 1.64 1.68 1oyyA1 LEU 63 HD13 0.07 -0.02 -0.26 -0.04 0.93 0.68 1oyyA1 LEU 63 HD23 0.05 -0.02 -0.15 -0.04 0.89 0.73 1oyyA1 LEU 64 H 0.04 0.39 -0.32 -0.55 8.37 7.93 1oyyA1 LEU 64 HA 0.03 0.12 0.99 -0.75 4.35 4.74 1oyyA1 LEU 64 HB2 0.04 0.03 -0.18 -0.04 1.64 1.48 1oyyA1 LEU 64 HB3 0.03 0.06 -0.02 -0.04 1.64 1.67 1oyyA1 LEU 64 HG 0.04 0.00 -0.24 -0.04 1.64 1.40 1oyyA1 LEU 64 HD13 0.04 -0.02 -0.29 -0.04 0.93 0.62 1oyyA1 LEU 64 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1oyyA1 ASN 65 H 0.03 0.10 0.17 -0.55 8.53 8.28 1oyyA1 ASN 65 HA 0.03 0.50 0.80 -0.75 4.76 5.32 1oyyA1 ASN 65 HB2 0.02 -0.08 0.18 -0.04 2.88 2.97 1oyyA1 ASN 65 HB3 0.02 0.10 0.17 -0.04 2.79 3.04 1oyyA1 ASN 65 HD21 0.02 -0.01 0.06 -0.04 7.03 7.06 1oyyA1 ASN 65 HD22 0.02 0.01 0.10 -0.04 7.74 7.83 1oyyA1 GLY 66 H 0.03 0.41 0.35 -0.55 8.43 8.66 1oyyA1 GLY 66 HA2 0.04 0.06 0.44 -0.51 4.01 4.04 1oyyA1 GLY 66 HA3 0.04 0.14 0.92 -0.51 4.01 4.59 1oyyA1 LEU 67 H 0.05 0.58 0.29 -0.55 8.37 8.75 1oyyA1 LEU 67 HA 0.03 0.27 0.88 -0.75 4.35 4.78 1oyyA1 LEU 67 HB2 0.08 0.16 0.05 -0.04 1.64 1.88 1oyyA1 LEU 67 HB3 0.10 -0.06 0.03 -0.04 1.64 1.67 1oyyA1 LEU 67 HG 0.07 -0.09 -0.53 -0.04 1.64 1.04 1oyyA1 LEU 67 HD13 0.03 0.07 -0.17 -0.04 0.93 0.81 1oyyA1 LEU 67 HD23 0.24 -0.04 -0.11 -0.04 0.89 0.94 1oyyA1 THR 68 H 0.02 0.57 0.30 -0.55 8.28 8.62 1oyyA1 THR 68 HA -0.01 0.26 0.84 -0.75 4.39 4.72 1oyyA1 THR 68 HB 0.02 0.03 0.21 -0.04 4.32 4.54 1oyyA1 THR 68 HG23 -0.01 -0.03 -0.16 -0.04 1.22 0.98 1oyyA1 VAL 69 H -0.07 0.58 0.33 -0.55 8.24 8.53 1oyyA1 VAL 69 HA -0.08 0.20 0.89 -0.75 4.13 4.38 1oyyA1 VAL 69 HB -0.11 -0.03 0.17 -0.04 2.12 2.10 1oyyA1 VAL 69 HG13 -0.09 -0.04 -0.19 -0.04 0.97 0.62 1oyyA1 VAL 69 HG23 0.03 0.02 -0.08 -0.04 0.95 0.88 1oyyA1 VAL 70 H -0.25 0.79 0.26 -0.55 8.24 8.48 1oyyA1 VAL 70 HA -0.40 0.28 1.04 -0.75 4.13 4.29 1oyyA1 VAL 70 HB -0.89 -0.08 0.08 -0.04 2.12 1.19 1oyyA1 VAL 70 HG13 -0.57 -0.03 -0.16 -0.04 0.97 0.17 1oyyA1 VAL 70 HG23 -0.64 0.02 -0.24 -0.04 0.95 0.05 1oyyA1 VAL 71 H -0.23 0.59 0.31 -0.55 8.24 8.35 1oyyA1 VAL 71 HA -0.13 0.32 0.92 -0.75 4.13 4.48 1oyyA1 VAL 71 HB -0.24 -0.05 0.13 -0.04 2.12 1.92 1oyyA1 VAL 71 HG13 -0.32 -0.01 -0.12 -0.04 0.97 0.48 1oyyA1 VAL 71 HG23 -0.23 0.04 -0.10 -0.04 0.95 0.63 1oyyA1 SER 72 H -0.03 0.46 0.24 -0.55 8.46 8.58 1oyyA1 SER 72 HA 0.11 0.20 0.70 -0.75 4.49 4.75 1oyyA1 SER 72 HB2 0.12 0.08 -0.11 -0.04 3.95 4.00 1oyyA1 SER 72 HB3 0.14 0.05 -0.34 -0.04 3.93 3.74 1oyyA1 PRO 73 HA 0.07 0.07 0.77 -0.51 4.44 4.83 1oyyA1 PRO 73 HB2 0.02 0.03 0.07 -0.04 2.28 2.36 1oyyA1 PRO 73 HB3 0.19 0.03 0.06 -0.04 2.02 2.26 1oyyA1 PRO 73 HG2 0.03 0.05 -0.22 -0.04 2.03 1.84 1oyyA1 PRO 73 HG3 -0.04 0.10 0.01 -0.04 2.03 2.06 1oyyA1 PRO 73 HD2 0.10 0.05 0.11 -0.04 3.68 3.89 1oyyA1 PRO 73 HD3 0.21 0.28 0.09 -0.04 3.65 4.19 1oyyA1 LEU 74 H 0.06 0.08 -0.35 -0.55 8.37 7.62 1oyyA1 LEU 74 HA 0.04 0.28 0.83 -0.75 4.35 4.74 1oyyA1 LEU 74 HB2 0.06 -0.06 0.04 -0.04 1.64 1.64 1oyyA1 LEU 74 HB3 0.04 0.07 -0.01 -0.04 1.64 1.70 1oyyA1 LEU 74 HG 0.06 0.07 -0.03 -0.04 1.64 1.69 1oyyA1 LEU 74 HD13 0.04 0.01 -0.16 -0.04 0.93 0.79 1oyyA1 LEU 74 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.87 1oyyA1 ILE 75 H 0.02 0.31 -0.37 -0.55 8.25 7.65 1oyyA1 ILE 75 HA 0.00 -0.07 0.38 -0.75 4.18 3.75 1oyyA1 ILE 75 HB 0.01 0.09 0.05 -0.04 1.89 2.00 1oyyA1 ILE 75 HG12 -0.00 -0.09 0.04 -0.04 1.49 1.40 1oyyA1 ILE 75 HG13 0.01 0.01 -0.04 -0.04 1.21 1.14 1oyyA1 ILE 75 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 1oyyA1 ILE 75 HD13 0.01 0.05 0.02 -0.04 0.88 0.92 1oyyA1 SER 76 H -0.01 -0.21 0.16 -0.55 8.46 7.85 1oyyA1 SER 76 HA 0.00 -0.00 0.29 -0.75 4.49 4.02 1oyyA1 SER 76 HB2 0.01 0.03 -0.27 -0.04 3.95 3.68 1oyyA1 SER 76 HB3 0.02 0.09 0.38 -0.04 3.93 4.38 1oyyA1 LEU 77 H -0.02 -0.30 -0.08 -0.55 8.37 7.42 1oyyA1 LEU 77 HA -0.01 0.13 0.25 -0.75 4.35 3.97 1oyyA1 LEU 77 HB2 0.02 0.62 0.53 -0.04 1.64 2.77 1oyyA1 LEU 77 HB3 0.01 0.09 -0.19 -0.04 1.64 1.52 1oyyA1 LEU 77 HG 0.02 -0.05 -0.07 -0.04 1.64 1.50 1oyyA1 LEU 77 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1oyyA1 LEU 77 HD23 0.04 0.00 -0.03 -0.04 0.89 0.87 1oyyA1 MET 78 H -0.03 0.41 0.12 -0.55 8.47 8.42 1oyyA1 MET 78 HA -0.27 0.18 0.22 -0.75 4.52 3.90 1oyyA1 MET 78 HB2 -0.04 0.11 -0.01 -0.04 2.15 2.17 1oyyA1 MET 78 HB3 -0.01 0.10 -0.00 -0.04 2.03 2.08 1oyyA1 MET 78 HG2 -0.04 -0.23 0.07 -0.04 2.63 2.39 1oyyA1 MET 78 HG3 -0.05 0.12 -0.11 -0.04 2.56 2.48 1oyyA1 MET 78 HE3 0.08 0.01 -0.35 -0.04 2.10 1.80 1oyyA1 LYS 79 H -0.05 -0.18 0.02 -0.55 8.42 7.65 1oyyA1 LYS 79 HA -0.06 0.12 0.20 -0.75 4.32 3.83 1oyyA1 LYS 79 HB2 -0.02 -0.04 0.11 -0.04 1.87 1.87 1oyyA1 LYS 79 HB3 -0.02 -0.10 0.06 -0.04 1.79 1.68 1oyyA1 LYS 79 HG2 -0.02 0.08 -0.18 -0.04 1.46 1.30 1oyyA1 LYS 79 HG3 -0.02 0.05 0.02 -0.04 1.46 1.48 1oyyA1 LYS 79 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.59 1oyyA1 LYS 79 HD3 -0.01 0.08 -0.04 -0.04 1.68 1.68 1oyyA1 LYS 79 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.96 1oyyA1 LYS 79 HE3 -0.01 -0.15 -0.01 -0.04 2.99 2.78 1oyyA1 ASP 80 H -0.05 -0.13 -0.57 -0.55 8.40 7.10 1oyyA1 ASP 80 HA -0.03 0.08 0.56 -0.75 4.63 4.49 1oyyA1 ASP 80 HB2 -0.02 -0.11 -0.02 -0.04 2.71 2.51 1oyyA1 ASP 80 HB3 -0.01 0.12 -0.05 -0.04 2.70 2.72 1oyyA1 GLN 81 H -0.16 0.50 -0.11 -0.55 8.47 8.15 1oyyA1 GLN 81 HA -0.04 0.15 0.78 -0.75 4.36 4.51 1oyyA1 GLN 81 HB2 -0.58 0.05 0.11 -0.04 2.15 1.69 1oyyA1 GLN 81 HB3 -0.13 -0.00 -0.05 -0.04 2.02 1.79 1oyyA1 GLN 81 HG2 -0.08 0.07 -0.07 -0.04 2.40 2.27 1oyyA1 GLN 81 HG3 -0.18 -0.10 -0.08 -0.04 2.39 1.99 1oyyA1 GLN 81 HE21 0.08 -0.04 -0.04 -0.04 6.97 6.93 1oyyA1 GLN 81 HE22 0.07 -0.04 -0.08 -0.04 7.69 7.59 1oyyA1 VAL 82 H -0.18 0.38 -0.05 -0.55 8.24 7.84 1oyyA1 VAL 82 HA 0.01 0.07 0.31 -0.75 4.13 3.76 1oyyA1 VAL 82 HB -0.05 0.14 0.20 -0.04 2.12 2.38 1oyyA1 VAL 82 HG13 0.02 -0.00 -0.24 -0.04 0.97 0.70 1oyyA1 VAL 82 HG23 -0.09 0.06 -0.18 -0.04 0.95 0.70 1oyyA1 ASP 83 H -0.03 0.39 -0.05 -0.55 8.40 8.16 1oyyA1 ASP 83 HA -0.01 0.06 0.18 -0.75 4.63 4.11 1oyyA1 ASP 83 HB2 -0.01 0.01 0.07 -0.04 2.71 2.74 1oyyA1 ASP 83 HB3 -0.01 0.03 0.01 -0.04 2.70 2.69 1oyyA1 GLN 84 H -0.00 0.17 -0.38 -0.55 8.47 7.71 1oyyA1 GLN 84 HA 0.00 0.05 0.44 -0.75 4.36 4.10 1oyyA1 GLN 84 HB2 0.03 0.03 0.10 -0.04 2.15 2.27 1oyyA1 GLN 84 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 1oyyA1 GLN 84 HG2 0.00 0.14 0.11 -0.04 2.40 2.62 1oyyA1 GLN 84 HG3 0.02 0.01 0.07 -0.04 2.39 2.44 1oyyA1 GLN 84 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.90 1oyyA1 GLN 84 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 1oyyA1 LEU 85 H 0.03 0.64 -0.13 -0.55 8.37 8.37 1oyyA1 LEU 85 HA 0.04 0.01 0.40 -0.75 4.35 4.04 1oyyA1 LEU 85 HB2 0.09 0.10 0.14 -0.04 1.64 1.93 1oyyA1 LEU 85 HB3 0.10 -0.06 -0.03 -0.04 1.64 1.61 1oyyA1 LEU 85 HG 0.14 0.04 0.01 -0.04 1.64 1.79 1oyyA1 LEU 85 HD13 0.30 -0.05 -0.17 -0.04 0.93 0.97 1oyyA1 LEU 85 HD23 0.26 -0.01 -0.07 -0.04 0.89 1.02 1oyyA1 GLN 86 H 0.01 0.67 -0.04 -0.55 8.47 8.57 1oyyA1 GLN 86 HA 0.00 0.35 0.41 -0.75 4.36 4.38 1oyyA1 GLN 86 HB2 0.00 -0.06 0.06 -0.04 2.15 2.11 1oyyA1 GLN 86 HB3 -0.00 -0.06 0.01 -0.04 2.02 1.93 1oyyA1 GLN 86 HG2 0.02 -0.04 0.07 -0.04 2.40 2.41 1oyyA1 GLN 86 HG3 0.00 -0.11 0.00 -0.04 2.39 2.25 1oyyA1 GLN 86 HE21 -0.00 0.03 0.00 -0.04 6.97 6.96 1oyyA1 GLN 86 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 1oyyA1 ALA 87 H -0.01 0.51 -0.22 -0.55 8.40 8.13 1oyyA1 ALA 87 HA -0.02 -0.07 0.26 -0.75 4.34 3.76 1oyyA1 ALA 87 HB3 -0.02 0.04 0.17 -0.04 1.41 1.56 1oyyA1 ASN 88 H -0.04 0.49 -0.16 -0.55 8.53 8.27 1oyyA1 ASN 88 HA -0.09 0.05 0.51 -0.75 4.76 4.48 1oyyA1 ASN 88 HB2 -0.14 -0.02 0.10 -0.04 2.88 2.78 1oyyA1 ASN 88 HB3 -0.22 0.04 0.24 -0.04 2.79 2.81 1oyyA1 ASN 88 HD21 -0.03 -0.09 -0.03 -0.04 7.03 6.84 1oyyA1 ASN 88 HD22 -0.17 -0.07 -0.03 -0.04 7.74 7.43 1oyyA1 GLY 89 H -0.04 0.64 -0.60 -0.55 8.43 7.88 1oyyA1 GLY 89 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.74 1oyyA1 GLY 89 HA3 -0.05 0.01 0.34 -0.51 4.01 3.80 1oyyA1 VAL 90 H -0.05 0.41 -0.37 -0.55 8.24 7.69 1oyyA1 VAL 90 HA -0.01 0.02 0.52 -0.75 4.13 3.91 1oyyA1 VAL 90 HB 0.01 0.11 0.09 -0.04 2.12 2.28 1oyyA1 VAL 90 HG13 0.10 -0.05 -0.15 -0.04 0.97 0.83 1oyyA1 VAL 90 HG23 -0.10 0.04 -0.06 -0.04 0.95 0.79 1oyyA1 ALA 91 H 0.02 0.20 0.17 -0.55 8.40 8.24 1oyyA1 ALA 91 HA 0.01 0.13 0.65 -0.75 4.34 4.38 1oyyA1 ALA 91 HB3 0.00 0.06 0.22 -0.04 1.41 1.66 1oyyA1 ALA 92 H 0.05 0.36 -0.04 -0.55 8.40 8.22 1oyyA1 ALA 92 HA 0.10 0.28 0.60 -0.75 4.34 4.56 1oyyA1 ALA 92 HB3 0.15 -0.04 -0.02 -0.04 1.41 1.46 1oyyA1 ALA 93 H 0.16 0.50 0.43 -0.55 8.40 8.95 1oyyA1 ALA 93 HA 0.04 0.01 0.60 -0.75 4.34 4.24 1oyyA1 ALA 93 HB3 0.02 0.05 -0.05 -0.04 1.41 1.39 1oyyA1 CYS 94 H 0.03 0.18 0.23 -0.55 8.50 8.39 1oyyA1 CYS 94 HA 0.10 0.52 0.77 -0.75 4.58 5.22 1oyyA1 CYS 94 HB2 0.05 -0.09 0.15 -0.04 2.97 3.03 1oyyA1 CYS 94 HB3 0.08 0.02 0.10 -0.04 2.97 3.13 1oyyA1 LEU 95 H 0.01 0.39 0.18 -0.55 8.37 8.40 1oyyA1 LEU 95 HA -0.00 0.04 0.58 -0.75 4.35 4.21 1oyyA1 LEU 95 HB2 0.02 0.18 -0.19 -0.04 1.64 1.62 1oyyA1 LEU 95 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.58 1oyyA1 LEU 95 HG -0.11 -0.08 -0.13 -0.04 1.64 1.27 1oyyA1 LEU 95 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 1oyyA1 LEU 95 HD23 0.09 0.03 -0.13 -0.04 0.89 0.83 1oyyA1 ASN 96 H -0.02 0.22 0.12 -0.55 8.53 8.31 1oyyA1 ASN 96 HA -0.05 0.16 0.77 -0.75 4.76 4.88 1oyyA1 ASN 96 HB2 -0.02 -0.08 0.14 -0.04 2.88 2.88 1oyyA1 ASN 96 HB3 -0.02 0.05 0.07 -0.04 2.79 2.84 1oyyA1 ASN 96 HD21 -0.01 0.07 -0.09 -0.04 7.03 6.97 1oyyA1 ASN 96 HD22 -0.00 -0.00 -0.09 -0.04 7.74 7.61 1oyyA1 SER 97 H -0.03 0.13 0.17 -0.55 8.46 8.19 1oyyA1 SER 97 HA -0.01 0.21 0.34 -0.75 4.49 4.27 1oyyA1 SER 97 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 1oyyA1 SER 97 HB3 -0.01 0.09 0.11 -0.04 3.93 4.09 1oyyA1 THR 98 H -0.01 -0.10 -0.31 -0.55 8.28 7.31 1oyyA1 THR 98 HA -0.00 0.12 0.38 -0.75 4.39 4.13 1oyyA1 THR 98 HB -0.01 -0.11 0.06 -0.04 4.32 4.22 1oyyA1 THR 98 HG23 -0.00 -0.03 -0.23 -0.04 1.22 0.92 1oyyA1 GLN 99 H -0.00 0.18 -0.26 -0.55 8.47 7.84 1oyyA1 GLN 99 HA -0.00 0.10 0.83 -0.75 4.36 4.53 1oyyA1 GLN 99 HB2 0.00 0.16 0.01 -0.04 2.15 2.28 1oyyA1 GLN 99 HB3 0.00 -0.02 -0.03 -0.04 2.02 1.93 1oyyA1 GLN 99 HG2 -0.00 0.05 0.01 -0.04 2.40 2.42 1oyyA1 GLN 99 HG3 -0.00 -0.14 -0.08 -0.04 2.39 2.12 1oyyA1 GLN 99 HE21 0.01 0.32 -0.17 -0.04 6.97 7.09 1oyyA1 GLN 99 HE22 0.00 0.00 -0.05 -0.04 7.69 7.60 1oyyA1 THR 100 H 0.00 0.10 0.14 -0.55 8.28 7.98 1oyyA1 THR 100 HA 0.01 0.20 0.53 -0.75 4.39 4.37 1oyyA1 THR 100 HB 0.01 -0.11 -0.07 -0.04 4.32 4.11 1oyyA1 THR 100 HG23 0.00 0.05 0.04 -0.04 1.22 1.27 1oyyA1 ARG 101 H 0.01 0.23 0.18 -0.55 8.46 8.32 1oyyA1 ARG 101 HA 0.02 0.10 -0.15 -0.75 4.34 3.55 1oyyA1 ARG 101 HB2 0.01 0.05 0.13 -0.04 1.90 2.05 1oyyA1 ARG 101 HB3 0.02 0.02 0.07 -0.04 1.80 1.87 1oyyA1 ARG 101 HG2 0.02 0.02 -0.04 -0.04 1.67 1.63 1oyyA1 ARG 101 HG3 0.03 -0.01 0.09 -0.04 1.67 1.74 1oyyA1 ARG 101 HD2 0.02 0.01 0.02 -0.04 3.22 3.22 1oyyA1 ARG 101 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 1oyyA1 GLU 102 H 0.01 0.02 -0.35 -0.55 8.60 7.73 1oyyA1 GLU 102 HA 0.01 0.14 0.46 -0.75 4.29 4.15 1oyyA1 GLU 102 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 1oyyA1 GLU 102 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 1oyyA1 GLU 102 HG2 0.01 0.04 -0.06 -0.04 2.34 2.29 1oyyA1 GLU 102 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1oyyA1 GLN 103 H 0.01 0.19 -0.06 -0.55 8.47 8.07 1oyyA1 GLN 103 HA 0.00 0.13 0.33 -0.75 4.36 4.07 1oyyA1 GLN 103 HB2 0.00 -0.04 0.12 -0.04 2.15 2.19 1oyyA1 GLN 103 HB3 0.01 -0.01 0.15 -0.04 2.02 2.13 1oyyA1 GLN 103 HG2 0.00 0.04 -0.06 -0.04 2.40 2.34 1oyyA1 GLN 103 HG3 0.00 0.06 0.06 -0.04 2.39 2.47 1oyyA1 GLN 103 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 1oyyA1 GLN 103 HE22 -0.00 0.08 0.01 -0.04 7.69 7.73 1oyyA1 GLN 104 H 0.02 0.42 -0.21 -0.55 8.47 8.14 1oyyA1 GLN 104 HA 0.03 0.06 0.28 -0.75 4.36 3.98 1oyyA1 GLN 104 HB2 0.03 0.06 -0.01 -0.04 2.15 2.19 1oyyA1 GLN 104 HB3 0.05 0.04 -0.03 -0.04 2.02 2.04 1oyyA1 GLN 104 HG2 0.01 -0.07 -0.04 -0.04 2.40 2.26 1oyyA1 GLN 104 HG3 0.01 -0.06 -0.21 -0.04 2.39 2.09 1oyyA1 GLN 104 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.83 1oyyA1 GLN 104 HE22 0.00 0.10 -0.10 -0.04 7.69 7.65 1oyyA1 LEU 105 H 0.03 0.40 -0.28 -0.55 8.37 7.97 1oyyA1 LEU 105 HA 0.06 0.03 0.29 -0.75 4.35 3.97 1oyyA1 LEU 105 HB2 0.02 0.14 0.11 -0.04 1.64 1.87 1oyyA1 LEU 105 HB3 0.04 -0.02 0.07 -0.04 1.64 1.69 1oyyA1 LEU 105 HG 0.03 0.38 0.20 -0.04 1.64 2.21 1oyyA1 LEU 105 HD13 0.03 -0.03 0.01 -0.04 0.93 0.89 1oyyA1 LEU 105 HD23 0.05 -0.02 0.01 -0.04 0.89 0.88 1oyyA1 GLU 106 H 0.01 0.27 -0.42 -0.55 8.60 7.92 1oyyA1 GLU 106 HA -0.01 0.06 0.41 -0.75 4.29 3.99 1oyyA1 GLU 106 HB2 -0.00 0.09 0.06 -0.04 2.09 2.19 1oyyA1 GLU 106 HB3 -0.01 0.01 -0.11 -0.04 1.99 1.83 1oyyA1 GLU 106 HG2 -0.01 -0.00 0.00 -0.04 2.34 2.29 1oyyA1 GLU 106 HG3 0.00 0.12 0.03 -0.04 2.34 2.45 1oyyA1 VAL 107 H -0.00 0.32 -0.18 -0.55 8.24 7.83 1oyyA1 VAL 107 HA -0.06 0.13 0.63 -0.75 4.13 4.07 1oyyA1 VAL 107 HB 0.01 0.08 0.21 -0.04 2.12 2.38 1oyyA1 VAL 107 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 1oyyA1 VAL 107 HG23 -0.00 0.03 0.07 -0.04 0.95 1.00 1oyyA1 MET 108 H 0.01 0.43 -0.08 -0.55 8.47 8.29 1oyyA1 MET 108 HA -0.30 0.05 0.18 -0.75 4.52 3.69 1oyyA1 MET 108 HB2 0.09 0.15 0.23 -0.04 2.15 2.58 1oyyA1 MET 108 HB3 0.34 -0.00 0.08 -0.04 2.03 2.40 1oyyA1 MET 108 HG2 0.15 0.11 0.09 -0.04 2.63 2.94 1oyyA1 MET 108 HG3 0.13 -0.12 -0.17 -0.04 2.56 2.36 1oyyA1 MET 108 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.01 1oyyA1 THR 109 H -0.06 0.61 -0.05 -0.55 8.28 8.22 1oyyA1 THR 109 HA -0.10 -0.01 0.23 -0.75 4.39 3.76 1oyyA1 THR 109 HB -0.04 0.05 0.06 -0.04 4.32 4.34 1oyyA1 THR 109 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.09 1oyyA1 GLY 110 H -0.19 0.37 -0.60 -0.55 8.43 7.46 1oyyA1 GLY 110 HA2 -0.13 0.07 0.70 -0.51 4.01 4.14 1oyyA1 GLY 110 HA3 -0.13 0.08 0.14 -0.51 4.01 3.59 1oyyA1 CYS 111 H -0.53 0.38 -0.09 -0.55 8.50 7.71 1oyyA1 CYS 111 HA -0.33 0.22 0.79 -0.75 4.58 4.49 1oyyA1 CYS 111 HB2 -2.05 0.01 0.13 -0.04 2.97 1.02 1oyyA1 CYS 111 HB3 -0.58 0.05 -0.00 -0.04 2.97 2.39 1oyyA1 ARG 112 H -1.23 0.58 0.13 -0.55 8.46 7.39 1oyyA1 ARG 112 HA -0.46 0.07 0.29 -0.75 4.34 3.49 1oyyA1 ARG 112 HB2 0.02 -0.02 0.03 -0.04 1.90 1.88 1oyyA1 ARG 112 HB3 -0.12 -0.02 0.09 -0.04 1.80 1.71 1oyyA1 ARG 112 HG2 0.09 0.02 -0.15 -0.04 1.67 1.59 1oyyA1 ARG 112 HG3 0.35 0.05 -0.02 -0.04 1.67 2.01 1oyyA1 ARG 112 HD2 0.13 -0.03 -0.03 -0.04 3.22 3.25 1oyyA1 ARG 112 HD3 0.33 -0.02 -0.03 -0.04 3.22 3.46 1oyyA1 THR 113 H -0.19 0.20 -0.36 -0.55 8.28 7.39 1oyyA1 THR 113 HA -0.02 0.12 0.33 -0.75 4.39 4.06 1oyyA1 THR 113 HB -0.03 -0.02 0.12 -0.04 4.32 4.34 1oyyA1 THR 113 HG23 -0.03 -0.02 0.02 -0.04 1.22 1.15 1oyyA1 GLY 114 H -0.14 0.39 -0.79 -0.55 8.43 7.35 1oyyA1 GLY 114 HA2 -0.05 0.14 0.18 -0.51 4.01 3.76 1oyyA1 GLY 114 HA3 -0.02 0.08 0.25 -0.51 4.01 3.81 1oyyA1 GLN 115 H -0.08 -0.01 -0.32 -0.55 8.47 7.50 1oyyA1 GLN 115 HA -0.03 0.23 0.82 -0.75 4.36 4.63 1oyyA1 GLN 115 HB2 -0.06 -0.08 0.00 -0.04 2.15 1.98 1oyyA1 GLN 115 HB3 -0.03 -0.06 0.13 -0.04 2.02 2.02 1oyyA1 GLN 115 HG2 -0.05 0.00 -0.08 -0.04 2.40 2.23 1oyyA1 GLN 115 HG3 -0.04 -0.10 0.01 -0.04 2.39 2.22 1oyyA1 GLN 115 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 1oyyA1 GLN 115 HE22 -0.02 -0.05 -0.02 -0.04 7.69 7.55 1oyyA1 ILE 116 H -0.08 0.43 -0.07 -0.55 8.25 7.98 1oyyA1 ILE 116 HA -0.02 0.22 1.03 -0.75 4.18 4.65 1oyyA1 ILE 116 HB -0.10 0.02 -0.26 -0.04 1.89 1.51 1oyyA1 ILE 116 HG12 -0.02 -0.04 -0.27 -0.04 1.49 1.13 1oyyA1 ILE 116 HG13 -0.04 0.18 -0.21 -0.04 1.21 1.11 1oyyA1 ILE 116 HG23 -0.00 -0.02 -0.43 -0.04 0.93 0.44 1oyyA1 ILE 116 HD13 -0.07 -0.07 -0.20 -0.04 0.88 0.50 1oyyA1 ARG 117 H 0.01 0.48 0.25 -0.55 8.46 8.65 1oyyA1 ARG 117 HA 0.01 0.22 0.50 -0.75 4.34 4.32 1oyyA1 ARG 117 HB2 0.02 0.01 0.09 -0.04 1.90 1.97 1oyyA1 ARG 117 HB3 0.03 -0.09 0.11 -0.04 1.80 1.81 1oyyA1 ARG 117 HG2 0.05 -0.13 -0.35 -0.04 1.67 1.20 1oyyA1 ARG 117 HG3 0.03 0.20 0.04 -0.04 1.67 1.90 1oyyA1 ARG 117 HD2 0.05 -0.17 -0.11 -0.04 3.22 2.95 1oyyA1 ARG 117 HD3 0.06 0.04 -0.40 -0.04 3.22 2.87 1oyyA1 LEU 118 H 0.04 0.39 0.12 -0.55 8.37 8.37 1oyyA1 LEU 118 HA 0.01 0.33 0.94 -0.75 4.35 4.87 1oyyA1 LEU 118 HB2 0.07 0.11 -0.33 -0.04 1.64 1.44 1oyyA1 LEU 118 HB3 0.10 -0.07 -0.12 -0.04 1.64 1.50 1oyyA1 LEU 118 HG -0.08 0.04 -0.24 -0.04 1.64 1.32 1oyyA1 LEU 118 HD13 0.15 -0.00 -0.19 -0.04 0.93 0.84 1oyyA1 LEU 118 HD23 0.16 -0.04 -0.36 -0.04 0.89 0.61 1oyyA1 LEU 119 H -0.04 0.59 0.18 -0.55 8.37 8.55 1oyyA1 LEU 119 HA 0.07 0.12 0.47 -0.75 4.35 4.26 1oyyA1 LEU 119 HB2 0.04 0.08 -0.22 -0.04 1.64 1.50 1oyyA1 LEU 119 HB3 0.05 0.08 0.07 -0.04 1.64 1.79 1oyyA1 LEU 119 HG 0.05 -0.07 -0.58 -0.04 1.64 0.99 1oyyA1 LEU 119 HD13 0.06 -0.02 -0.40 -0.04 0.93 0.53 1oyyA1 LEU 119 HD23 0.25 0.00 -0.19 -0.04 0.89 0.91 1oyyA1 TYR 120 H 0.24 0.87 0.44 -0.55 8.29 9.29 1oyyA1 TYR 120 HA -0.04 0.40 0.94 -0.75 4.56 5.10 1oyyA1 TYR 120 HB2 0.01 0.11 0.32 -0.04 3.06 3.45 1oyyA1 TYR 120 HB3 -0.01 -0.19 0.05 -0.04 2.98 2.79 1oyyA1 TYR 120 HD2 0.03 0.04 -0.06 -0.04 7.15 7.12 1oyyA1 TYR 120 HE2 0.13 0.01 -0.15 -0.04 6.85 6.80 1oyyA1 ILE 121 H -0.04 0.68 0.37 -0.55 8.25 8.71 1oyyA1 ILE 121 HA -0.04 0.07 1.00 -0.75 4.18 4.46 1oyyA1 ILE 121 HB -0.09 0.05 -0.24 -0.04 1.89 1.57 1oyyA1 ILE 121 HG12 -0.27 0.00 -0.10 -0.04 1.49 1.09 1oyyA1 ILE 121 HG13 -0.22 0.26 0.18 -0.04 1.21 1.39 1oyyA1 ILE 121 HG23 -0.14 0.01 -0.16 -0.04 0.93 0.60 1oyyA1 ILE 121 HD13 -0.70 0.01 -0.17 -0.04 0.88 -0.02 1oyyA1 ALA 122 H -0.07 0.26 0.28 -0.55 8.40 8.33 1oyyA1 ALA 122 HA -0.04 0.37 0.72 -0.75 4.34 4.62 1oyyA1 ALA 122 HB3 -0.04 -0.05 0.18 -0.04 1.41 1.46 1oyyA1 PRO 123 HA -0.21 0.16 0.23 -0.51 4.44 4.12 1oyyA1 PRO 123 HB2 -0.12 0.01 -0.11 -0.04 2.28 2.03 1oyyA1 PRO 123 HB3 -0.43 0.13 -0.03 -0.04 2.02 1.66 1oyyA1 PRO 123 HG2 0.05 -0.03 -0.01 -0.04 2.03 2.00 1oyyA1 PRO 123 HG3 -0.28 0.11 -0.09 -0.04 2.03 1.74 1oyyA1 PRO 123 HD2 -0.02 0.04 0.21 -0.04 3.68 3.87 1oyyA1 PRO 123 HD3 -0.07 0.22 0.06 -0.04 3.65 3.83 1oyyA1 GLU 124 H -0.06 0.00 -0.04 -0.55 8.60 7.95 1oyyA1 GLU 124 HA -0.05 0.10 0.41 -0.75 4.29 3.99 1oyyA1 GLU 124 HB2 -0.03 0.06 -0.01 -0.04 2.09 2.07 1oyyA1 GLU 124 HB3 -0.03 0.01 0.11 -0.04 1.99 2.04 1oyyA1 GLU 124 HG2 -0.05 -0.08 -0.00 -0.04 2.34 2.17 1oyyA1 GLU 124 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 1oyyA1 ARG 125 H -0.10 0.10 -0.34 -0.55 8.46 7.57 1oyyA1 ARG 125 HA -0.09 0.03 0.32 -0.75 4.34 3.85 1oyyA1 ARG 125 HB2 -0.10 -0.27 0.08 -0.04 1.90 1.56 1oyyA1 ARG 125 HB3 -0.20 0.19 0.11 -0.04 1.80 1.87 1oyyA1 ARG 125 HG2 -0.18 0.01 -0.27 -0.04 1.67 1.19 1oyyA1 ARG 125 HG3 -0.34 0.11 -0.19 -0.04 1.67 1.21 1oyyA1 ARG 125 HD2 -0.06 0.00 -0.04 -0.04 3.22 3.08 1oyyA1 ARG 125 HD3 -0.06 -0.16 -0.27 -0.04 3.22 2.70 1oyyA1 LEU 126 H -0.18 0.34 -0.17 -0.55 8.37 7.82 1oyyA1 LEU 126 HA -0.41 0.05 0.29 -0.75 4.35 3.52 1oyyA1 LEU 126 HB2 -0.20 -0.03 -0.04 -0.04 1.64 1.33 1oyyA1 LEU 126 HB3 -0.14 0.09 0.04 -0.04 1.64 1.59 1oyyA1 LEU 126 HG 0.02 -0.01 -0.21 -0.04 1.64 1.39 1oyyA1 LEU 126 HD13 0.13 0.00 -0.05 -0.04 0.93 0.97 1oyyA1 LEU 126 HD23 -0.12 0.00 -0.10 -0.04 0.89 0.63 1oyyA1 MET 127 H -0.05 0.32 -0.28 -0.55 8.47 7.92 1oyyA1 MET 127 HA 0.05 0.14 0.78 -0.75 4.52 4.74 1oyyA1 MET 127 HB2 -0.01 0.00 0.04 -0.04 2.15 2.14 1oyyA1 MET 127 HB3 0.01 -0.03 0.11 -0.04 2.03 2.08 1oyyA1 MET 127 HG2 -0.05 0.15 -0.10 -0.04 2.63 2.58 1oyyA1 MET 127 HG3 -0.03 -0.11 -0.12 -0.04 2.56 2.26 1oyyA1 MET 127 HE3 -0.05 0.01 -0.19 -0.04 2.10 1.83 1oyyA1 LEU 128 H 0.01 0.36 -0.20 -0.55 8.37 7.98 1oyyA1 LEU 128 HA 0.03 0.13 0.80 -0.75 4.35 4.56 1oyyA1 LEU 128 HB2 -0.01 0.19 0.14 -0.04 1.64 1.92 1oyyA1 LEU 128 HB3 0.02 0.00 -0.16 -0.04 1.64 1.46 1oyyA1 LEU 128 HG -0.00 0.02 -0.01 -0.04 1.64 1.60 1oyyA1 LEU 128 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.84 1oyyA1 LEU 128 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1oyyA1 ASP 129 H 0.04 0.12 0.16 -0.55 8.40 8.18 1oyyA1 ASP 129 HA 0.05 0.01 0.35 -0.75 4.63 4.29 1oyyA1 ASP 129 HB2 0.04 -0.06 -0.02 -0.04 2.71 2.63 1oyyA1 ASP 129 HB3 0.07 0.19 -0.02 -0.04 2.70 2.90 1oyyA1 ASN 130 H 0.06 0.08 -0.12 -0.55 8.53 8.01 1oyyA1 ASN 130 HA 0.06 -0.00 0.18 -0.75 4.76 4.24 1oyyA1 ASN 130 HB2 0.11 0.11 -0.17 -0.04 2.88 2.88 1oyyA1 ASN 130 HB3 0.05 -0.03 0.13 -0.04 2.79 2.90 1oyyA1 ASN 130 HD21 0.01 0.01 -0.02 -0.04 7.03 7.00 1oyyA1 ASN 130 HD22 0.03 0.04 -0.04 -0.04 7.74 7.72 1oyyA1 PHE 131 H 0.19 0.17 -0.50 -0.55 8.34 7.65 1oyyA1 PHE 131 HA -0.03 0.08 0.37 -0.75 4.62 4.29 1oyyA1 PHE 131 HB2 -0.01 0.28 0.03 -0.04 3.15 3.41 1oyyA1 PHE 131 HB3 -0.01 0.21 0.05 -0.04 3.06 3.27 1oyyA1 PHE 131 HD2 -0.01 0.06 -0.09 -0.04 7.28 7.20 1oyyA1 PHE 131 HE2 0.15 -0.00 -0.11 -0.04 7.38 7.38 1oyyA1 PHE 131 HZ 0.43 0.03 -0.13 -0.04 7.32 7.61 1oyyA1 LEU 132 H 0.12 0.11 -0.13 -0.55 8.37 7.92 1oyyA1 LEU 132 HA 0.09 0.08 -0.04 -0.75 4.35 3.72 1oyyA1 LEU 132 HB2 0.04 -0.04 -0.02 -0.04 1.64 1.58 1oyyA1 LEU 132 HB3 0.26 0.10 -0.03 -0.04 1.64 1.93 1oyyA1 LEU 132 HG 0.11 -0.06 0.04 -0.04 1.64 1.69 1oyyA1 LEU 132 HD13 0.19 0.01 -0.08 -0.04 0.93 1.00 1oyyA1 LEU 132 HD23 0.22 -0.01 -0.01 -0.04 0.89 1.04 1oyyA1 GLU 133 H -0.06 0.04 -0.49 -0.55 8.60 7.54 1oyyA1 GLU 133 HA -0.20 0.11 0.43 -0.75 4.29 3.87 1oyyA1 GLU 133 HB2 -0.09 -0.08 0.05 -0.04 2.09 1.92 1oyyA1 GLU 133 HB3 -0.12 0.13 0.07 -0.04 1.99 2.03 1oyyA1 GLU 133 HG2 -0.09 -0.04 -0.00 -0.04 2.34 2.17 1oyyA1 GLU 133 HG3 -0.14 0.03 -0.09 -0.04 2.34 2.09 1oyyA1 HIS 134 H -0.21 0.44 -0.03 -0.55 8.41 8.06 1oyyA1 HIS 134 HA -0.38 0.05 0.48 -0.75 4.63 4.02 1oyyA1 HIS 134 HB2 -0.98 0.12 0.19 -0.04 3.26 2.55 1oyyA1 HIS 134 HB3 -0.95 -0.05 0.03 -0.04 3.20 2.19 1oyyA1 HIS 134 HD2 0.07 -0.02 0.01 -0.04 6.97 6.99 1oyyA1 HIS 134 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.64 1oyyA1 LEU 135 H -0.73 0.57 -0.14 -0.55 8.37 7.53 1oyyA1 LEU 135 HA -0.94 0.03 0.25 -0.75 4.35 2.93 1oyyA1 LEU 135 HB2 -0.36 -0.08 -0.10 -0.04 1.64 1.05 1oyyA1 LEU 135 HB3 -0.20 0.01 -0.11 -0.04 1.64 1.30 1oyyA1 LEU 135 HG -0.27 0.09 -0.29 -0.04 1.64 1.12 1oyyA1 LEU 135 HD13 0.14 -0.01 -0.06 -0.04 0.93 0.96 1oyyA1 LEU 135 HD23 -0.16 -0.02 -0.12 -0.04 0.89 0.55 1oyyA1 ALA 136 H -0.36 0.29 -0.54 -0.55 8.40 7.24 1oyyA1 ALA 136 HA -0.03 0.08 0.56 -0.75 4.34 4.20 1oyyA1 ALA 136 HB3 -0.17 0.04 0.11 -0.04 1.41 1.35 1oyyA1 HIS 137 H -0.59 0.39 -0.27 -0.55 8.41 7.39 1oyyA1 HIS 137 HA -0.03 0.15 0.82 -0.75 4.63 4.82 1oyyA1 HIS 137 HB2 -0.21 0.06 0.10 -0.04 3.26 3.18 1oyyA1 HIS 137 HB3 0.01 -0.05 0.15 -0.04 3.20 3.27 1oyyA1 HIS 137 HD2 -0.05 0.02 -0.05 -0.04 6.97 6.85 1oyyA1 HIS 137 HE1 -0.20 -0.11 -0.03 -0.04 7.75 7.36 1oyyA1 TRP 138 H -0.04 0.29 -0.44 -0.55 7.97 7.23 1oyyA1 TRP 138 HA 0.04 0.24 0.66 -0.75 4.62 4.81 1oyyA1 TRP 138 HB2 -0.01 0.03 -0.04 -0.04 3.23 3.17 1oyyA1 TRP 138 HB3 0.01 0.10 -0.03 -0.04 3.23 3.28 1oyyA1 TRP 138 HD1 0.06 0.15 -0.33 -0.04 7.22 7.06 1oyyA1 TRP 138 HE1 0.07 -0.08 -0.04 -0.04 10.20 10.10 1oyyA1 TRP 138 HE3 -0.00 0.06 -0.12 -0.04 7.59 7.49 1oyyA1 TRP 138 HZ2 0.03 -0.07 -0.05 -0.04 7.44 7.31 1oyyA1 TRP 138 HZ3 0.15 -0.05 -0.13 -0.04 7.13 7.05 1oyyA1 TRP 138 HH2 -0.07 -0.09 -0.05 -0.04 7.19 6.93 1oyyA1 ASN 139 H 0.13 0.13 -0.40 -0.55 8.53 7.85 1oyyA1 ASN 139 HA 0.07 0.02 0.27 -0.75 4.76 4.37 1oyyA1 ASN 139 HB2 0.10 0.18 -0.29 -0.04 2.88 2.83 1oyyA1 ASN 139 HB3 0.06 -0.03 0.14 -0.04 2.79 2.92 1oyyA1 ASN 139 HD21 0.07 -0.06 -0.00 -0.04 7.03 6.99 1oyyA1 ASN 139 HD22 0.06 0.02 0.02 -0.04 7.74 7.80 1oyyA1 PRO 140 HA 0.03 0.16 0.59 -0.51 4.44 4.71 1oyyA1 PRO 140 HB2 -0.13 -0.06 0.03 -0.04 2.28 2.08 1oyyA1 PRO 140 HB3 -0.04 -0.00 0.03 -0.04 2.02 1.96 1oyyA1 PRO 140 HG2 -0.13 -0.02 0.09 -0.04 2.03 1.93 1oyyA1 PRO 140 HG3 -0.20 0.14 0.02 -0.04 2.03 1.94 1oyyA1 PRO 140 HD2 0.02 0.06 0.10 -0.04 3.68 3.82 1oyyA1 PRO 140 HD3 0.04 0.05 -0.20 -0.04 3.65 3.50 1oyyA1 VAL 141 H 0.02 0.41 0.24 -0.55 8.24 8.36 1oyyA1 VAL 141 HA 0.02 0.15 0.76 -0.75 4.13 4.31 1oyyA1 VAL 141 HB 0.03 0.09 0.10 -0.04 2.12 2.30 1oyyA1 VAL 141 HG13 0.03 -0.02 -0.46 -0.04 0.97 0.48 1oyyA1 VAL 141 HG23 0.03 -0.01 0.09 -0.04 0.95 1.02 1oyyA1 LEU 142 H -0.00 0.23 0.12 -0.55 8.37 8.16 1oyyA1 LEU 142 HA 0.05 0.25 0.67 -0.75 4.35 4.56 1oyyA1 LEU 142 HB2 0.03 0.23 -0.36 -0.04 1.64 1.50 1oyyA1 LEU 142 HB3 0.02 -0.09 -0.21 -0.04 1.64 1.32 1oyyA1 LEU 142 HG 0.00 -0.10 -0.54 -0.04 1.64 0.95 1oyyA1 LEU 142 HD13 0.05 0.04 -0.22 -0.04 0.93 0.76 1oyyA1 LEU 142 HD23 0.06 -0.02 -0.17 -0.04 0.89 0.71 1oyyA1 LEU 143 H 0.06 0.69 0.21 -0.55 8.37 8.78 1oyyA1 LEU 143 HA -0.15 0.19 1.06 -0.75 4.35 4.69 1oyyA1 LEU 143 HB2 -0.19 0.01 -0.05 -0.04 1.64 1.37 1oyyA1 LEU 143 HB3 -0.41 0.10 0.13 -0.04 1.64 1.41 1oyyA1 LEU 143 HG -0.28 0.01 -0.06 -0.04 1.64 1.28 1oyyA1 LEU 143 HD13 -0.29 -0.01 -0.08 -0.04 0.93 0.50 1oyyA1 LEU 143 HD23 -0.72 -0.02 -0.22 -0.04 0.89 -0.12 1oyyA1 ALA 144 H -0.22 0.83 0.42 -0.55 8.40 8.89 1oyyA1 ALA 144 HA -0.11 0.14 0.91 -0.75 4.34 4.53 1oyyA1 ALA 144 HB3 -0.39 -0.03 0.01 -0.04 1.41 0.97 1oyyA1 VAL 145 H -0.08 1.04 0.35 -0.55 8.24 9.00 1oyyA1 VAL 145 HA -0.15 0.13 1.04 -0.75 4.13 4.40 1oyyA1 VAL 145 HB -0.01 -0.08 0.27 -0.04 2.12 2.27 1oyyA1 VAL 145 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.90 1oyyA1 VAL 145 HG23 -0.21 0.05 -0.06 -0.04 0.95 0.69 1oyyA1 ASP 146 H -0.06 0.53 0.35 -0.55 8.40 8.67 1oyyA1 ASP 146 HA 0.06 0.06 0.77 -0.75 4.63 4.77 1oyyA1 ASP 146 HB2 -0.02 0.09 0.08 -0.04 2.71 2.83 1oyyA1 ASP 146 HB3 0.09 -0.07 0.07 -0.04 2.70 2.75 1oyyA1 GLU 147 H 0.13 0.08 0.16 -0.55 8.60 8.42 1oyyA1 GLU 147 HA 0.18 -0.09 0.38 -0.75 4.29 4.01 1oyyA1 GLU 147 HB2 0.07 0.06 -0.39 -0.04 2.09 1.78 1oyyA1 GLU 147 HB3 -0.24 -0.04 0.29 -0.04 1.99 1.96 1oyyA1 GLU 147 HG2 0.04 -0.00 0.00 -0.04 2.34 2.34 1oyyA1 GLU 147 HG3 0.12 -0.01 0.06 -0.04 2.34 2.47 1oyyA1 ALA 148 H 0.13 0.55 0.03 -0.55 8.40 8.57 1oyyA1 ALA 148 HA 0.12 0.15 -0.18 -0.75 4.34 3.67 1oyyA1 ALA 148 HB3 0.11 0.06 -0.05 -0.04 1.41 1.50 1oyyA1 HIS 149 H 0.08 0.02 -0.29 -0.55 8.41 7.69 1oyyA1 HIS 149 HA 0.10 0.16 0.47 -0.75 4.63 4.60 1oyyA1 HIS 149 HB2 0.15 -0.09 0.05 -0.04 3.26 3.34 1oyyA1 HIS 149 HB3 0.13 0.03 -0.04 -0.04 3.20 3.28 1oyyA1 HIS 149 HD2 0.07 -0.13 -0.16 -0.04 6.97 6.70 1oyyA1 HIS 149 HE1 0.09 -0.04 0.03 -0.04 7.75 7.78 1oyyA1 CYS 150 H -0.87 0.45 -0.11 -0.55 8.50 7.42 1oyyA1 CYS 150 HA -0.31 0.06 0.04 -0.75 4.58 3.61 1oyyA1 CYS 150 HB2 -1.38 0.18 0.16 -0.04 2.97 1.89 1oyyA1 CYS 150 HB3 -0.89 -0.13 0.17 -0.04 2.97 2.07 1oyyA1 ILE 151 H -0.06 0.34 -0.65 -0.55 8.25 7.33 1oyyA1 ILE 151 HA 0.08 0.03 0.27 -0.75 4.18 3.80 1oyyA1 ILE 151 HB 0.23 -0.03 -0.08 -0.04 1.89 1.97 1oyyA1 ILE 151 HG12 0.16 -0.03 -0.07 -0.04 1.49 1.51 1oyyA1 ILE 151 HG13 0.19 -0.08 -0.02 -0.04 1.21 1.26 1oyyA1 ILE 151 HG23 0.14 0.07 -0.27 -0.04 0.93 0.82 1oyyA1 ILE 151 HD13 0.12 0.05 -0.15 -0.04 0.88 0.86 1oyyA1 SER 152 H 0.15 0.71 -0.12 -0.55 8.46 8.65 1oyyA1 SER 152 HA 0.12 0.26 1.08 -0.75 4.49 5.19 1oyyA1 SER 152 HB2 0.19 0.14 -0.02 -0.04 3.95 4.21 1oyyA1 SER 152 HB3 0.20 -0.01 0.07 -0.04 3.93 4.15 1oyyA1 GLN 153 H -0.30 0.24 0.10 -0.55 8.47 7.96 1oyyA1 GLN 153 HA -0.54 0.09 0.35 -0.75 4.36 3.50 1oyyA1 GLN 153 HB2 -0.72 -0.00 0.07 -0.04 2.15 1.46 1oyyA1 GLN 153 HB3 -0.74 0.06 0.10 -0.04 2.02 1.40 1oyyA1 GLN 153 HG2 -1.52 -0.11 0.00 -0.04 2.40 0.73 1oyyA1 GLN 153 HG3 -1.30 -0.01 -0.09 -0.04 2.39 0.95 1oyyA1 GLN 153 HE21 -0.02 0.06 0.01 -0.04 6.97 6.98 1oyyA1 GLN 153 HE22 -1.27 -0.03 -0.03 -0.04 7.69 6.32 1oyyA1 TRP 154 H -0.32 0.05 -0.24 -0.55 7.97 6.92 1oyyA1 TRP 154 HA -0.03 0.16 0.43 -0.75 4.62 4.42 1oyyA1 TRP 154 HB2 -0.01 -0.03 -0.18 -0.04 3.23 2.97 1oyyA1 TRP 154 HB3 -0.05 -0.06 0.04 -0.04 3.23 3.12 1oyyA1 TRP 154 HD1 -0.02 0.04 -0.05 -0.04 7.22 7.14 1oyyA1 TRP 154 HE1 -0.05 0.08 -0.01 -0.04 10.20 10.18 1oyyA1 TRP 154 HE3 -0.11 -0.00 -0.08 -0.04 7.59 7.35 1oyyA1 TRP 154 HZ2 -0.09 0.06 0.01 -0.04 7.44 7.38 1oyyA1 TRP 154 HZ3 -0.17 0.09 -0.07 -0.04 7.13 6.94 1oyyA1 TRP 154 HH2 -0.15 0.05 0.03 -0.04 7.19 7.08 1oyyA1 GLY 155 H 0.16 0.43 -0.43 -0.55 8.43 8.04 1oyyA1 GLY 155 HA2 0.25 0.05 0.67 -0.51 4.01 4.47 1oyyA1 GLY 155 HA3 0.27 -0.01 0.25 -0.51 4.01 4.02 1oyyA1 HIS 156 H 0.62 0.11 0.09 -0.55 8.41 8.69 1oyyA1 HIS 156 HA 0.10 0.25 0.41 -0.75 4.63 4.64 1oyyA1 HIS 156 HB2 0.09 -0.01 0.09 -0.04 3.26 3.40 1oyyA1 HIS 156 HB3 0.12 -0.06 0.03 -0.04 3.20 3.24 1oyyA1 HIS 156 HD2 0.08 -0.03 -0.10 -0.04 6.97 6.87 1oyyA1 HIS 156 HE1 -0.25 0.02 -0.04 -0.04 7.75 7.43 1oyyA1 ASP 157 H 0.01 0.08 -0.45 -0.55 8.40 7.49 1oyyA1 ASP 157 HA -0.11 0.21 0.66 -0.75 4.63 4.63 1oyyA1 ASP 157 HB2 -0.75 0.00 -0.44 -0.04 2.71 1.48 1oyyA1 ASP 157 HB3 -0.23 -0.06 -0.06 -0.04 2.70 2.31 1oyyA1 PHE 158 H 0.11 0.17 -0.12 -0.55 8.34 7.95 1oyyA1 PHE 158 HA -0.11 0.24 0.33 -0.75 4.62 4.32 1oyyA1 PHE 158 HB2 -0.09 0.14 -0.15 -0.04 3.15 3.01 1oyyA1 PHE 158 HB3 -0.08 -0.06 -0.02 -0.04 3.06 2.86 1oyyA1 PHE 158 HD2 -0.07 -0.05 -0.47 -0.04 7.28 6.65 1oyyA1 PHE 158 HE2 -0.03 0.04 -0.12 -0.04 7.38 7.22 1oyyA1 PHE 158 HZ -0.03 -0.01 -0.00 -0.04 7.32 7.24 1oyyA1 ARG 159 H -0.75 0.78 0.34 -0.55 8.46 8.27 1oyyA1 ARG 159 HA -0.37 0.18 0.80 -0.75 4.34 4.20 1oyyA1 ARG 159 HB2 -0.39 -0.03 0.17 -0.04 1.90 1.61 1oyyA1 ARG 159 HB3 -0.20 -0.13 0.15 -0.04 1.80 1.59 1oyyA1 ARG 159 HG2 -0.15 -0.02 -0.04 -0.04 1.67 1.42 1oyyA1 ARG 159 HG3 -0.24 0.26 -0.31 -0.04 1.67 1.34 1oyyA1 ARG 159 HD2 -0.44 -0.01 0.05 -0.04 3.22 2.79 1oyyA1 ARG 159 HD3 -0.12 -0.08 0.03 -0.04 3.22 3.01 1oyyA1 PRO 160 HA -0.27 0.15 0.58 -0.51 4.44 4.39 1oyyA1 PRO 160 HB2 0.00 0.05 0.10 -0.04 2.28 2.39 1oyyA1 PRO 160 HB3 0.09 0.08 0.12 -0.04 2.02 2.26 1oyyA1 PRO 160 HG2 -0.06 -0.02 0.15 -0.04 2.03 2.06 1oyyA1 PRO 160 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 1oyyA1 PRO 160 HD2 -0.16 0.06 0.27 -0.04 3.68 3.81 1oyyA1 PRO 160 HD3 -0.17 0.29 0.16 -0.04 3.65 3.89 1oyyA1 GLU 161 H -0.11 0.13 -0.11 -0.55 8.60 7.97 1oyyA1 GLU 161 HA -0.03 0.12 0.09 -0.75 4.29 3.72 1oyyA1 GLU 161 HB2 -0.03 -0.07 -0.00 -0.04 2.09 1.95 1oyyA1 GLU 161 HB3 -0.03 0.05 0.08 -0.04 1.99 2.05 1oyyA1 GLU 161 HG2 0.04 0.04 -0.05 -0.04 2.34 2.34 1oyyA1 GLU 161 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.31 1oyyA1 TYR 162 H 0.02 0.24 -0.43 -0.55 8.29 7.57 1oyyA1 TYR 162 HA -0.09 0.07 0.52 -0.75 4.56 4.31 1oyyA1 TYR 162 HB2 -0.22 0.17 -0.11 -0.04 3.06 2.86 1oyyA1 TYR 162 HB3 -0.09 0.07 -0.24 -0.04 2.98 2.68 1oyyA1 TYR 162 HD2 -0.11 -0.06 -0.12 -0.04 7.15 6.83 1oyyA1 TYR 162 HE2 -0.09 0.00 -0.13 -0.04 6.85 6.59 1oyyA1 ALA 163 H -0.01 0.29 -0.18 -0.55 8.40 7.95 1oyyA1 ALA 163 HA 0.14 0.08 0.42 -0.75 4.34 4.22 1oyyA1 ALA 163 HB3 0.12 -0.01 0.15 -0.04 1.41 1.63 1oyyA1 ALA 164 H 0.01 0.12 -0.35 -0.55 8.40 7.64 1oyyA1 ALA 164 HA 0.02 0.07 0.22 -0.75 4.34 3.91 1oyyA1 ALA 164 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 1oyyA1 LEU 165 H -0.04 0.36 -0.40 -0.55 8.37 7.74 1oyyA1 LEU 165 HA -0.05 -0.04 0.28 -0.75 4.35 3.79 1oyyA1 LEU 165 HB2 -0.04 0.30 0.08 -0.04 1.64 1.95 1oyyA1 LEU 165 HB3 -0.09 -0.01 0.07 -0.04 1.64 1.57 1oyyA1 LEU 165 HG -0.29 -0.06 0.13 -0.04 1.64 1.37 1oyyA1 LEU 165 HD13 -0.52 -0.02 -0.01 -0.04 0.93 0.34 1oyyA1 LEU 165 HD23 -0.23 -0.02 -0.02 -0.04 0.89 0.57 1oyyA1 GLY 166 H 0.04 0.52 -0.26 -0.55 8.43 8.20 1oyyA1 GLY 166 HA2 0.09 0.19 0.52 -0.51 4.01 4.31 1oyyA1 GLY 166 HA3 0.07 0.03 0.36 -0.51 4.01 3.96 1oyyA1 GLN 167 H 0.05 0.53 -0.27 -0.55 8.47 8.23 1oyyA1 GLN 167 HA 0.04 0.14 0.78 -0.75 4.36 4.56 1oyyA1 GLN 167 HB2 0.03 0.07 0.17 -0.04 2.15 2.38 1oyyA1 GLN 167 HB3 0.02 -0.06 0.13 -0.04 2.02 2.07 1oyyA1 GLN 167 HG2 0.02 -0.01 -0.02 -0.04 2.40 2.35 1oyyA1 GLN 167 HG3 0.03 -0.00 -0.07 -0.04 2.39 2.31 1oyyA1 GLN 167 HE21 0.01 -0.06 0.00 -0.04 6.97 6.89 1oyyA1 GLN 167 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 1oyyA1 LEU 168 H 0.11 0.36 -0.14 -0.55 8.37 8.15 1oyyA1 LEU 168 HA 0.23 -0.04 -0.14 -0.75 4.35 3.64 1oyyA1 LEU 168 HB2 0.17 0.17 0.08 -0.04 1.64 2.02 1oyyA1 LEU 168 HB3 0.32 0.06 -0.10 -0.04 1.64 1.89 1oyyA1 LEU 168 HG 0.04 -0.08 0.02 -0.04 1.64 1.58 1oyyA1 LEU 168 HD13 -0.22 0.02 -0.02 -0.04 0.93 0.67 1oyyA1 LEU 168 HD23 0.14 -0.01 -0.08 -0.04 0.89 0.90 1oyyA1 ARG 169 H 0.26 0.18 -0.20 -0.55 8.46 8.14 1oyyA1 ARG 169 HA -0.02 0.21 0.43 -0.75 4.34 4.21 1oyyA1 ARG 169 HB2 -0.06 -0.01 0.07 -0.04 1.90 1.86 1oyyA1 ARG 169 HB3 -0.01 0.16 0.14 -0.04 1.80 2.06 1oyyA1 ARG 169 HG2 0.19 0.07 -0.03 -0.04 1.67 1.86 1oyyA1 ARG 169 HG3 0.09 -0.21 -0.01 -0.04 1.67 1.50 1oyyA1 ARG 169 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 1oyyA1 ARG 169 HD3 0.07 0.04 -0.47 -0.04 3.22 2.82 1oyyA1 GLN 170 H 0.05 0.17 -0.13 -0.55 8.47 8.02 1oyyA1 GLN 170 HA -0.02 0.00 0.18 -0.75 4.36 3.77 1oyyA1 GLN 170 HB2 0.00 0.20 0.17 -0.04 2.15 2.48 1oyyA1 GLN 170 HB3 -0.02 -0.08 -0.02 -0.04 2.02 1.86 1oyyA1 GLN 170 HG2 0.02 0.09 0.08 -0.04 2.40 2.55 1oyyA1 GLN 170 HG3 0.01 -0.07 0.06 -0.04 2.39 2.34 1oyyA1 GLN 170 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.89 1oyyA1 GLN 170 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 1oyyA1 ARG 171 H -0.02 0.36 -0.20 -0.55 8.46 8.05 1oyyA1 ARG 171 HA -0.23 -0.01 0.57 -0.75 4.34 3.91 1oyyA1 ARG 171 HB2 -0.19 -0.12 -0.02 -0.04 1.90 1.53 1oyyA1 ARG 171 HB3 -0.17 0.04 -0.09 -0.04 1.80 1.54 1oyyA1 ARG 171 HG2 -0.66 -0.13 -0.12 -0.04 1.67 0.72 1oyyA1 ARG 171 HG3 -2.20 0.10 -0.38 -0.04 1.67 -0.85 1oyyA1 ARG 171 HD2 -0.55 0.04 0.08 -0.04 3.22 2.75 1oyyA1 ARG 171 HD3 -0.31 -0.01 0.06 -0.04 3.22 2.92 1oyyA1 PHE 172 H 0.12 0.65 -0.35 -0.55 8.34 8.21 1oyyA1 PHE 172 HA -0.00 0.09 0.94 -0.75 4.62 4.90 1oyyA1 PHE 172 HB2 0.17 0.19 0.16 -0.04 3.15 3.64 1oyyA1 PHE 172 HB3 0.09 -0.10 0.12 -0.04 3.06 3.13 1oyyA1 PHE 172 HD2 0.04 0.02 -0.03 -0.04 7.28 7.27 1oyyA1 PHE 172 HE2 -0.05 -0.08 -0.06 -0.04 7.38 7.15 1oyyA1 PHE 172 HZ -0.12 0.16 -0.07 -0.04 7.32 7.24 1oyyA1 PRO 173 HA -0.05 0.17 0.43 -0.51 4.44 4.48 1oyyA1 PRO 173 HB2 -0.02 -0.05 0.02 -0.04 2.28 2.19 1oyyA1 PRO 173 HB3 -0.03 0.04 0.07 -0.04 2.02 2.05 1oyyA1 PRO 173 HG2 -0.00 -0.06 0.08 -0.04 2.03 2.01 1oyyA1 PRO 173 HG3 -0.03 -0.00 0.05 -0.04 2.03 2.01 1oyyA1 PRO 173 HD2 -0.00 0.07 0.18 -0.04 3.68 3.90 1oyyA1 PRO 173 HD3 -0.06 0.31 -0.39 -0.04 3.65 3.47 1oyyA1 THR 174 H 0.05 0.10 -0.11 -0.55 8.28 7.77 1oyyA1 THR 174 HA -0.01 0.20 0.82 -0.75 4.39 4.64 1oyyA1 THR 174 HB 0.01 0.01 0.15 -0.04 4.32 4.46 1oyyA1 THR 174 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 1oyyA1 LEU 175 H 0.06 0.24 -0.47 -0.55 8.37 7.66 1oyyA1 LEU 175 HA 0.05 0.18 0.42 -0.75 4.35 4.25 1oyyA1 LEU 175 HB2 0.10 -0.08 -0.02 -0.04 1.64 1.60 1oyyA1 LEU 175 HB3 0.27 0.12 0.11 -0.04 1.64 2.09 1oyyA1 LEU 175 HG 0.35 0.09 -0.31 -0.04 1.64 1.74 1oyyA1 LEU 175 HD13 0.02 0.02 -0.36 -0.04 0.93 0.57 1oyyA1 LEU 175 HD23 -0.13 -0.04 -0.12 -0.04 0.89 0.56 1oyyA1 PRO 176 HA -0.01 -0.05 0.45 -0.51 4.44 4.32 1oyyA1 PRO 176 HB2 0.06 -0.05 0.04 -0.04 2.28 2.29 1oyyA1 PRO 176 HB3 0.03 0.05 -0.03 -0.04 2.02 2.03 1oyyA1 PRO 176 HG2 0.03 0.08 0.17 -0.04 2.03 2.27 1oyyA1 PRO 176 HG3 0.02 0.08 0.18 -0.04 2.03 2.27 1oyyA1 PRO 176 HD2 0.05 0.13 0.15 -0.04 3.68 3.97 1oyyA1 PRO 176 HD3 0.03 0.54 0.53 -0.04 3.65 4.71 1oyyA1 PHE 177 H 0.12 0.08 0.26 -0.55 8.34 8.24 1oyyA1 PHE 177 HA -0.01 0.32 1.15 -0.75 4.62 5.33 1oyyA1 PHE 177 HB2 0.01 -0.12 0.05 -0.04 3.15 3.06 1oyyA1 PHE 177 HB3 0.00 -0.04 -0.01 -0.04 3.06 2.97 1oyyA1 PHE 177 HD2 0.01 0.07 -0.39 -0.04 7.28 6.93 1oyyA1 PHE 177 HE2 0.02 -0.03 -0.06 -0.04 7.38 7.28 1oyyA1 PHE 177 HZ 0.10 -0.07 -0.49 -0.04 7.32 6.81 1oyyA1 MET 178 H 0.06 0.65 0.44 -0.55 8.47 9.07 1oyyA1 MET 178 HA 0.08 0.31 0.84 -0.75 4.52 4.99 1oyyA1 MET 178 HB2 0.06 0.01 0.11 -0.04 2.15 2.28 1oyyA1 MET 178 HB3 0.07 0.09 -0.14 -0.04 2.03 2.01 1oyyA1 MET 178 HG2 0.03 0.01 -0.08 -0.04 2.63 2.54 1oyyA1 MET 178 HG3 0.06 -0.12 -0.18 -0.04 2.56 2.27 1oyyA1 MET 178 HE3 0.06 -0.02 -0.17 -0.04 2.10 1.93 1oyyA1 ALA 179 H 0.07 0.77 0.41 -0.55 8.40 9.10 1oyyA1 ALA 179 HA 0.04 0.11 0.90 -0.75 4.34 4.64 1oyyA1 ALA 179 HB3 0.09 -0.02 0.07 -0.04 1.41 1.50 1oyyA1 LEU 180 H 0.07 0.99 0.33 -0.55 8.37 9.21 1oyyA1 LEU 180 HA 0.08 0.33 0.98 -0.75 4.35 4.99 1oyyA1 LEU 180 HB2 0.13 -0.14 0.08 -0.04 1.64 1.67 1oyyA1 LEU 180 HB3 0.12 -0.03 0.08 -0.04 1.64 1.76 1oyyA1 LEU 180 HG 0.10 0.09 -0.30 -0.04 1.64 1.49 1oyyA1 LEU 180 HD13 0.07 0.02 -0.35 -0.04 0.93 0.63 1oyyA1 LEU 180 HD23 0.22 -0.01 -0.13 -0.04 0.89 0.93 1oyyA1 THR 181 H 0.08 0.76 0.35 -0.55 8.28 8.92 1oyyA1 THR 181 HA 0.18 -0.04 0.49 -0.75 4.39 4.26 1oyyA1 THR 181 HB 0.29 -0.08 -0.10 -0.04 4.32 4.39 1oyyA1 THR 181 HG23 0.13 0.05 -0.29 -0.04 1.22 1.07 1oyyA1 ALA 182 H 0.09 0.03 0.16 -0.55 8.40 8.14 1oyyA1 ALA 182 HA -0.01 0.55 0.87 -0.75 4.34 5.00 1oyyA1 ALA 182 HB3 0.07 -0.04 0.02 -0.04 1.41 1.42 1oyyA1 THR 183 H -0.04 -0.09 -0.10 -0.55 8.28 7.50 1oyyA1 THR 183 HA -0.05 0.37 1.04 -0.75 4.39 4.99 1oyyA1 THR 183 HB -0.22 -0.08 0.09 -0.04 4.32 4.06 1oyyA1 THR 183 HG23 -0.21 -0.02 -0.02 -0.04 1.22 0.93 1oyyA1 ALA 184 H 0.15 0.39 -0.16 -0.55 8.40 8.24 1oyyA1 ALA 184 HA 0.16 -0.07 0.52 -0.75 4.34 4.21 1oyyA1 ALA 184 HB3 0.16 0.02 -0.16 -0.04 1.41 1.38 1oyyA1 ASP 185 H 0.10 0.02 0.04 -0.55 8.40 8.01 1oyyA1 ASP 185 HA 0.08 0.34 0.59 -0.75 4.63 4.88 1oyyA1 ASP 185 HB2 -0.38 0.24 0.22 -0.04 2.71 2.75 1oyyA1 ASP 185 HB3 -0.47 -0.01 0.08 -0.04 2.70 2.25 1oyyA1 ASP 186 H -0.10 0.28 0.11 -0.55 8.40 8.14 1oyyA1 ASP 186 HA 0.00 0.17 0.51 -0.75 4.63 4.56 1oyyA1 ASP 186 HB2 -0.04 0.18 0.15 -0.04 2.71 2.95 1oyyA1 ASP 186 HB3 -0.09 -0.08 0.13 -0.04 2.70 2.62 1oyyA1 THR 187 H -0.13 0.13 -0.05 -0.55 8.28 7.69 1oyyA1 THR 187 HA -0.17 0.12 0.32 -0.75 4.39 3.90 1oyyA1 THR 187 HB -0.11 -0.05 -0.01 -0.04 4.32 4.11 1oyyA1 THR 187 HG23 -0.68 0.01 -0.11 -0.04 1.22 0.40 1oyyA1 THR 188 H 0.03 0.05 -0.43 -0.55 8.28 7.39 1oyyA1 THR 188 HA 0.19 0.01 0.29 -0.75 4.39 4.13 1oyyA1 THR 188 HB 0.13 0.09 -0.11 -0.04 4.32 4.39 1oyyA1 THR 188 HG23 0.22 0.01 -0.12 -0.04 1.22 1.30 1oyyA1 ARG 189 H 0.07 0.48 -0.35 -0.55 8.46 8.10 1oyyA1 ARG 189 HA 0.10 -0.00 0.30 -0.75 4.34 3.98 1oyyA1 ARG 189 HB2 0.05 0.06 0.15 -0.04 1.90 2.13 1oyyA1 ARG 189 HB3 0.06 0.00 -0.01 -0.04 1.80 1.81 1oyyA1 ARG 189 HG2 0.10 -0.13 -0.09 -0.04 1.67 1.51 1oyyA1 ARG 189 HG3 0.11 0.20 -0.14 -0.04 1.67 1.80 1oyyA1 ARG 189 HD2 0.08 -0.04 -0.09 -0.04 3.22 3.14 1oyyA1 ARG 189 HD3 0.16 0.06 -0.04 -0.04 3.22 3.37 1oyyA1 GLN 190 H 0.02 0.62 -0.07 -0.55 8.47 8.49 1oyyA1 GLN 190 HA 0.03 0.03 0.16 -0.75 4.36 3.82 1oyyA1 GLN 190 HB2 -0.03 0.10 0.15 -0.04 2.15 2.33 1oyyA1 GLN 190 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 1oyyA1 GLN 190 HG2 -0.01 0.00 0.01 -0.04 2.40 2.36 1oyyA1 GLN 190 HG3 -0.02 0.14 0.05 -0.04 2.39 2.53 1oyyA1 GLN 190 HE21 -0.09 -0.02 -0.09 -0.04 6.97 6.73 1oyyA1 GLN 190 HE22 -0.08 -0.05 -0.34 -0.04 7.69 7.17 1oyyA1 ASP 191 H 0.07 0.50 -0.18 -0.55 8.40 8.24 1oyyA1 ASP 191 HA 0.11 0.02 0.37 -0.75 4.63 4.37 1oyyA1 ASP 191 HB2 0.22 0.08 0.10 -0.04 2.71 3.07 1oyyA1 ASP 191 HB3 0.21 0.06 0.03 -0.04 2.70 2.96 1oyyA1 ILE 192 H 0.11 0.56 -0.24 -0.55 8.25 8.13 1oyyA1 ILE 192 HA 0.12 -0.01 0.21 -0.75 4.18 3.75 1oyyA1 ILE 192 HB 0.11 0.16 0.14 -0.04 1.89 2.25 1oyyA1 ILE 192 HG12 0.13 0.22 -0.16 -0.04 1.49 1.65 1oyyA1 ILE 192 HG13 0.15 0.12 0.02 -0.04 1.21 1.46 1oyyA1 ILE 192 HG23 0.11 -0.02 -0.21 -0.04 0.93 0.77 1oyyA1 ILE 192 HD13 0.16 -0.08 -0.29 -0.04 0.88 0.63 1oyyA1 VAL 193 H 0.08 0.43 -0.24 -0.55 8.24 7.96 1oyyA1 VAL 193 HA 0.08 -0.02 0.19 -0.75 4.13 3.63 1oyyA1 VAL 193 HB 0.05 0.12 0.06 -0.04 2.12 2.31 1oyyA1 VAL 193 HG13 0.04 0.00 -0.16 -0.04 0.97 0.81 1oyyA1 VAL 193 HG23 0.06 0.01 -0.09 -0.04 0.95 0.89 1oyyA1 ARG 194 H 0.06 0.43 -0.10 -0.55 8.46 8.30 1oyyA1 ARG 194 HA 0.05 0.04 0.51 -0.75 4.34 4.18 1oyyA1 ARG 194 HB2 0.05 -0.00 0.11 -0.04 1.90 2.01 1oyyA1 ARG 194 HB3 0.07 0.06 0.17 -0.04 1.80 2.06 1oyyA1 ARG 194 HG2 0.06 0.02 -0.16 -0.04 1.67 1.55 1oyyA1 ARG 194 HG3 0.04 -0.01 0.03 -0.04 1.67 1.70 1oyyA1 ARG 194 HD2 0.07 -0.04 -0.01 -0.04 3.22 3.19 1oyyA1 ARG 194 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 1oyyA1 LEU 195 H 0.09 0.61 -0.14 -0.55 8.37 8.39 1oyyA1 LEU 195 HA 0.08 0.04 0.28 -0.75 4.35 3.99 1oyyA1 LEU 195 HB2 0.11 0.06 0.05 -0.04 1.64 1.82 1oyyA1 LEU 195 HB3 0.10 -0.03 0.05 -0.04 1.64 1.72 1oyyA1 LEU 195 HG 0.10 -0.02 0.04 -0.04 1.64 1.73 1oyyA1 LEU 195 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.97 1oyyA1 LEU 195 HD23 0.07 -0.02 0.03 -0.04 0.89 0.93 1oyyA1 LEU 196 H 0.10 0.48 -0.13 -0.55 8.37 8.28 1oyyA1 LEU 196 HA 0.14 0.10 0.59 -0.75 4.35 4.42 1oyyA1 LEU 196 HB2 0.15 -0.02 -0.10 -0.04 1.64 1.63 1oyyA1 LEU 196 HB3 0.23 0.01 -0.05 -0.04 1.64 1.80 1oyyA1 LEU 196 HG 0.11 0.01 -0.07 -0.04 1.64 1.65 1oyyA1 LEU 196 HD13 0.09 -0.03 -0.07 -0.04 0.93 0.88 1oyyA1 LEU 196 HD23 0.05 -0.00 -0.12 -0.04 0.89 0.77 1oyyA1 GLY 197 H 0.09 0.24 -0.46 -0.55 8.43 7.75 1oyyA1 GLY 197 HA2 0.04 0.06 0.30 -0.51 4.01 3.90 1oyyA1 GLY 197 HA3 0.04 -0.01 0.30 -0.51 4.01 3.82 1oyyA1 LEU 198 H 0.07 0.24 -0.00 -0.55 8.37 8.13 1oyyA1 LEU 198 HA 0.02 0.08 0.45 -0.75 4.35 4.15 1oyyA1 LEU 198 HB2 0.05 -0.05 0.02 -0.04 1.64 1.62 1oyyA1 LEU 198 HB3 0.05 0.01 -0.16 -0.04 1.64 1.50 1oyyA1 LEU 198 HG 0.12 -0.02 -0.16 -0.04 1.64 1.54 1oyyA1 LEU 198 HD13 0.08 -0.04 -0.26 -0.04 0.93 0.67 1oyyA1 LEU 198 HD23 0.19 0.04 -0.26 -0.04 0.89 0.82 1oyyA1 ASN 199 H -0.05 0.14 0.05 -0.55 8.53 8.13 1oyyA1 ASN 199 HA -0.02 0.09 0.83 -0.75 4.76 4.91 1oyyA1 ASN 199 HB2 -0.08 0.12 0.07 -0.04 2.88 2.96 1oyyA1 ASN 199 HB3 -0.05 -0.01 0.19 -0.04 2.79 2.87 1oyyA1 ASN 199 HD21 -0.03 -0.06 0.01 -0.04 7.03 6.91 1oyyA1 ASN 199 HD22 -0.05 0.08 0.04 -0.04 7.74 7.77 1oyyA1 ASP 200 H -0.00 0.16 0.02 -0.55 8.40 8.03 1oyyA1 ASP 200 HA 0.00 -0.03 0.27 -0.75 4.63 4.12 1oyyA1 ASP 200 HB2 -0.00 -0.06 -0.06 -0.04 2.71 2.55 1oyyA1 ASP 200 HB3 -0.00 0.08 -0.16 -0.04 2.70 2.57 1oyyA1 PRO 201 HA 0.01 0.37 0.21 -0.51 4.44 4.53 1oyyA1 PRO 201 HB2 0.03 -0.07 -0.28 -0.04 2.28 1.92 1oyyA1 PRO 201 HB3 0.03 -0.06 -0.39 -0.04 2.02 1.56 1oyyA1 PRO 201 HG2 0.02 -0.04 -0.19 -0.04 2.03 1.78 1oyyA1 PRO 201 HG3 0.04 -0.04 -0.20 -0.04 2.03 1.78 1oyyA1 PRO 201 HD2 0.01 0.01 -0.05 -0.04 3.68 3.61 1oyyA1 PRO 201 HD3 0.01 0.08 -0.76 -0.04 3.65 2.94 1oyyA1 LEU 202 H 0.01 0.55 0.28 -0.55 8.37 8.67 1oyyA1 LEU 202 HA 0.01 0.06 0.61 -0.75 4.35 4.27 1oyyA1 LEU 202 HB2 0.00 0.06 0.10 -0.04 1.64 1.76 1oyyA1 LEU 202 HB3 0.01 0.03 0.15 -0.04 1.64 1.78 1oyyA1 LEU 202 HG -0.00 0.01 -0.11 -0.04 1.64 1.49 1oyyA1 LEU 202 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.81 1oyyA1 LEU 202 HD23 -0.00 -0.04 -0.48 -0.04 0.89 0.33 1oyyA1 ILE 203 H 0.01 0.22 0.09 -0.55 8.25 8.02 1oyyA1 ILE 203 HA 0.02 0.30 1.03 -0.75 4.18 4.78 1oyyA1 ILE 203 HB 0.02 -0.03 0.14 -0.04 1.89 1.98 1oyyA1 ILE 203 HG12 0.03 -0.03 -0.18 -0.04 1.49 1.27 1oyyA1 ILE 203 HG13 0.02 0.16 -0.19 -0.04 1.21 1.16 1oyyA1 ILE 203 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.75 1oyyA1 ILE 203 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 1oyyA1 GLN 204 H 0.00 0.57 0.15 -0.55 8.47 8.66 1oyyA1 GLN 204 HA -0.01 0.11 0.77 -0.75 4.36 4.47 1oyyA1 GLN 204 HB2 -0.02 0.03 -0.04 -0.04 2.15 2.09 1oyyA1 GLN 204 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.05 1oyyA1 GLN 204 HG2 -0.04 0.02 -0.18 -0.04 2.40 2.16 1oyyA1 GLN 204 HG3 -0.02 0.02 0.01 -0.04 2.39 2.35 1oyyA1 GLN 204 HE21 -0.06 0.16 0.15 -0.04 6.97 7.18 1oyyA1 GLN 204 HE22 -0.04 0.04 -0.01 -0.04 7.69 7.64 1oyyA1 ILE 205 H -0.01 0.21 -0.01 -0.55 8.25 7.89 1oyyA1 ILE 205 HA -0.06 0.15 1.10 -0.75 4.18 4.63 1oyyA1 ILE 205 HB 0.02 -0.04 0.16 -0.04 1.89 1.99 1oyyA1 ILE 205 HG12 0.03 -0.00 -0.12 -0.04 1.49 1.36 1oyyA1 ILE 205 HG13 0.01 -0.09 -0.59 -0.04 1.21 0.51 1oyyA1 ILE 205 HG23 0.05 0.05 -0.03 -0.04 0.93 0.96 1oyyA1 ILE 205 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.80 1oyyA1 SER 206 H -0.13 0.46 0.14 -0.55 8.46 8.38 1oyyA1 SER 206 HA -0.08 -0.01 0.55 -0.75 4.49 4.20 1oyyA1 SER 206 HB2 -0.17 0.04 0.25 -0.04 3.95 4.02 1oyyA1 SER 206 HB3 -0.12 0.00 0.20 -0.04 3.93 3.97 1oyyA1 SER 207 H -0.07 0.07 0.16 -0.55 8.46 8.08 1oyyA1 SER 207 HA 0.02 0.10 0.40 -0.75 4.49 4.26 1oyyA1 SER 207 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 1oyyA1 SER 207 HB3 0.00 0.05 0.09 -0.04 3.93 4.03 1oyyA1 PHE 208 H 0.27 0.11 0.10 -0.55 8.34 8.27 1oyyA1 PHE 208 HA 0.01 0.18 0.52 -0.75 4.62 4.57 1oyyA1 PHE 208 HB2 -0.03 -0.01 -0.04 -0.04 3.15 3.03 1oyyA1 PHE 208 HB3 -0.20 -0.03 0.01 -0.04 3.06 2.80 1oyyA1 PHE 208 HD2 -0.57 -0.03 -0.03 -0.04 7.28 6.61 1oyyA1 PHE 208 HE2 -0.45 0.08 -0.07 -0.04 7.38 6.89 1oyyA1 PHE 208 HZ -0.24 -0.02 -0.13 -0.04 7.32 6.89 1oyyA1 ASP 209 H 0.15 -0.01 -0.15 -0.55 8.40 7.84 1oyyA1 ASP 209 HA 0.23 0.07 0.62 -0.75 4.63 4.80 1oyyA1 ASP 209 HB2 0.12 -0.06 0.06 -0.04 2.71 2.80 1oyyA1 ASP 209 HB3 0.10 0.03 -0.02 -0.04 2.70 2.77 1oyyA1 ARG 210 H 0.22 0.18 0.09 -0.55 8.46 8.40 1oyyA1 ARG 210 HA 0.06 0.20 0.67 -0.75 4.34 4.52 1oyyA1 ARG 210 HB2 0.07 -0.06 0.21 -0.04 1.90 2.08 1oyyA1 ARG 210 HB3 0.01 0.11 0.05 -0.04 1.80 1.93 1oyyA1 ARG 210 HG2 0.13 -0.03 -0.09 -0.04 1.67 1.63 1oyyA1 ARG 210 HG3 -0.05 0.01 0.02 -0.04 1.67 1.61 1oyyA1 ARG 210 HD2 0.03 -0.01 -0.19 -0.04 3.22 3.01 1oyyA1 ARG 210 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1oyyA1 PRO 211 HA 0.08 0.04 0.24 -0.51 4.44 4.29 1oyyA1 PRO 211 HB2 0.03 0.07 -0.03 -0.04 2.28 2.31 1oyyA1 PRO 211 HB3 0.05 -0.03 0.06 -0.04 2.02 2.06 1oyyA1 PRO 211 HG2 0.03 0.08 0.04 -0.04 2.03 2.13 1oyyA1 PRO 211 HG3 0.04 0.00 0.02 -0.04 2.03 2.05 1oyyA1 PRO 211 HD2 0.03 0.15 0.12 -0.04 3.68 3.95 1oyyA1 PRO 211 HD3 0.06 0.26 -0.20 -0.04 3.65 3.73 1oyyA1 ASN 212 H 0.01 0.11 -0.32 -0.55 8.53 7.78 1oyyA1 ASN 212 HA -0.00 0.09 0.48 -0.75 4.76 4.58 1oyyA1 ASN 212 HB2 -0.01 0.01 -0.35 -0.04 2.88 2.49 1oyyA1 ASN 212 HB3 -0.00 0.09 -0.08 -0.04 2.79 2.76 1oyyA1 ASN 212 HD21 -0.02 0.33 0.03 -0.04 7.03 7.33 1oyyA1 ASN 212 HD22 -0.01 0.66 -0.21 -0.04 7.74 8.13 1oyyA1 ILE 213 H -0.04 0.38 -0.28 -0.55 8.25 7.76 1oyyA1 ILE 213 HA -0.11 0.22 0.95 -0.75 4.18 4.48 1oyyA1 ILE 213 HB -0.26 -0.03 0.02 -0.04 1.89 1.59 1oyyA1 ILE 213 HG12 -0.07 0.01 -0.23 -0.04 1.49 1.16 1oyyA1 ILE 213 HG13 -0.06 -0.05 -0.20 -0.04 1.21 0.87 1oyyA1 ILE 213 HG23 -0.40 -0.05 -0.42 -0.04 0.93 0.02 1oyyA1 ILE 213 HD13 -0.06 0.06 -0.11 -0.04 0.88 0.72 1oyyA1 ARG 214 H -0.10 0.68 0.21 -0.55 8.46 8.70 1oyyA1 ARG 214 HA -0.07 0.33 0.82 -0.75 4.34 4.66 1oyyA1 ARG 214 HB2 -0.00 0.01 0.01 -0.04 1.90 1.88 1oyyA1 ARG 214 HB3 -0.01 0.16 0.20 -0.04 1.80 2.10 1oyyA1 ARG 214 HG2 0.03 -0.10 -0.29 -0.04 1.67 1.26 1oyyA1 ARG 214 HG3 0.03 -0.10 -0.43 -0.04 1.67 1.14 1oyyA1 ARG 214 HD2 0.03 0.04 -0.09 -0.04 3.22 3.16 1oyyA1 ARG 214 HD3 0.03 -0.07 -0.19 -0.04 3.22 2.95 1oyyA1 TYR 215 H 0.14 0.19 0.38 -0.55 8.29 8.45 1oyyA1 TYR 215 HA 0.14 0.26 0.86 -0.75 4.56 5.07 1oyyA1 TYR 215 HB2 0.12 -0.21 0.24 -0.04 3.06 3.16 1oyyA1 TYR 215 HB3 0.22 0.01 0.05 -0.04 2.98 3.22 1oyyA1 TYR 215 HD2 0.22 -0.06 0.02 -0.04 7.15 7.29 1oyyA1 TYR 215 HE2 0.08 0.00 -0.05 -0.04 6.85 6.84 1oyyA1 MET 216 H 0.19 0.73 0.49 -0.55 8.47 9.33 1oyyA1 MET 216 HA 0.04 -0.04 1.10 -0.75 4.52 4.87 1oyyA1 MET 216 HB2 0.02 0.00 -0.01 -0.04 2.15 2.13 1oyyA1 MET 216 HB3 -0.01 0.03 -0.02 -0.04 2.03 1.98 1oyyA1 MET 216 HG2 0.07 0.12 -0.30 -0.04 2.63 2.47 1oyyA1 MET 216 HG3 0.07 0.05 -0.14 -0.04 2.56 2.49 1oyyA1 MET 216 HE3 0.02 0.03 -0.07 -0.04 2.10 2.04 1oyyA1 LEU 217 H -0.06 0.24 0.27 -0.55 8.37 8.27 1oyyA1 LEU 217 HA -0.09 0.22 1.19 -0.75 4.35 4.92 1oyyA1 LEU 217 HB2 -0.13 -0.03 -0.16 -0.04 1.64 1.28 1oyyA1 LEU 217 HB3 -0.13 -0.04 0.02 -0.04 1.64 1.45 1oyyA1 LEU 217 HG -0.05 0.10 0.04 -0.04 1.64 1.68 1oyyA1 LEU 217 HD13 -0.23 -0.00 -0.03 -0.04 0.93 0.63 1oyyA1 LEU 217 HD23 -0.06 -0.01 -0.31 -0.04 0.89 0.46 1oyyA1 MET 218 H -0.23 0.62 0.36 -0.55 8.47 8.66 1oyyA1 MET 218 HA -0.16 0.15 0.85 -0.75 4.52 4.61 1oyyA1 MET 218 HB2 -0.46 0.03 -0.16 -0.04 2.15 1.52 1oyyA1 MET 218 HB3 -1.04 -0.07 0.00 -0.04 2.03 0.88 1oyyA1 MET 218 HG2 -0.15 0.11 -0.14 -0.04 2.63 2.40 1oyyA1 MET 218 HG3 -0.12 -0.03 0.09 -0.04 2.56 2.47 1oyyA1 MET 218 HE3 -0.13 0.01 -0.08 -0.04 2.10 1.86 1oyyA1 GLU 219 H -0.05 0.12 0.11 -0.55 8.60 8.23 1oyyA1 GLU 219 HA 0.04 0.26 0.79 -0.75 4.29 4.63 1oyyA1 GLU 219 HB2 0.00 0.01 0.22 -0.04 2.09 2.28 1oyyA1 GLU 219 HB3 0.03 -0.01 0.26 -0.04 1.99 2.23 1oyyA1 GLU 219 HG2 0.05 0.01 -0.02 -0.04 2.34 2.35 1oyyA1 GLU 219 HG3 -0.02 -0.04 -0.00 -0.04 2.34 2.24 1oyyA1 LYS 220 H 0.03 0.57 0.26 -0.55 8.42 8.72 1oyyA1 LYS 220 HA 0.16 0.09 0.56 -0.75 4.32 4.37 1oyyA1 LYS 220 HB2 -0.02 -0.04 -0.06 -0.04 1.87 1.71 1oyyA1 LYS 220 HB3 0.02 -0.10 -0.07 -0.04 1.79 1.59 1oyyA1 LYS 220 HG2 -0.06 -0.05 -0.00 -0.04 1.46 1.31 1oyyA1 LYS 220 HG3 0.05 0.06 -0.11 -0.04 1.46 1.42 1oyyA1 LYS 220 HD2 -0.12 -0.13 -0.27 -0.04 1.69 1.13 1oyyA1 LYS 220 HD3 -0.13 -0.07 -0.07 -0.04 1.68 1.37 1oyyA1 LYS 220 HE2 -0.74 -0.04 0.00 -0.04 2.99 2.16 1oyyA1 LYS 220 HE3 -0.24 0.31 -0.14 -0.04 2.99 2.89 1oyyA1 PHE 221 H 0.14 0.06 -0.41 -0.55 8.34 7.57 1oyyA1 PHE 221 HA 0.02 -0.04 0.34 -0.75 4.62 4.18 1oyyA1 PHE 221 HB2 0.01 0.40 0.02 -0.04 3.15 3.54 1oyyA1 PHE 221 HB3 0.03 0.03 -0.15 -0.04 3.06 2.94 1oyyA1 PHE 221 HD2 0.02 0.01 0.01 -0.04 7.28 7.28 1oyyA1 PHE 221 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 1oyyA1 PHE 221 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 1oyyA1 LYS 222 H -0.29 0.13 0.10 -0.55 8.42 7.81 1oyyA1 LYS 222 HA -0.13 0.02 0.40 -0.75 4.32 3.86 1oyyA1 LYS 222 HB2 -0.12 0.21 -0.22 -0.04 1.87 1.70 1oyyA1 LYS 222 HB3 -0.08 -0.05 0.15 -0.04 1.79 1.78 1oyyA1 LYS 222 HG2 -0.32 -0.01 0.05 -0.04 1.46 1.14 1oyyA1 LYS 222 HG3 -0.76 0.02 -0.12 -0.04 1.46 0.56 1oyyA1 LYS 222 HD2 -0.08 0.03 -0.01 -0.04 1.69 1.59 1oyyA1 LYS 222 HD3 -0.11 -0.01 0.02 -0.04 1.68 1.54 1oyyA1 LYS 222 HE2 -0.12 -0.00 -0.00 -0.04 2.99 2.83 1oyyA1 LYS 222 HE3 -0.19 0.01 -0.02 -0.04 2.99 2.75 1oyyA1 PRO 223 HA 0.19 0.19 0.34 -0.51 4.44 4.65 1oyyA1 PRO 223 HB2 0.28 0.11 -0.04 -0.04 2.28 2.59 1oyyA1 PRO 223 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1oyyA1 PRO 223 HG2 0.14 0.03 0.08 -0.04 2.03 2.24 1oyyA1 PRO 223 HG3 0.01 0.09 0.03 -0.04 2.03 2.12 1oyyA1 PRO 223 HD2 -0.03 0.12 0.22 -0.04 3.68 3.94 1oyyA1 PRO 223 HD3 -0.01 0.00 -0.01 -0.04 3.65 3.59 1oyyA1 LEU 224 H 0.10 0.10 -0.15 -0.55 8.37 7.88 1oyyA1 LEU 224 HA -0.03 0.09 0.39 -0.75 4.35 4.04 1oyyA1 LEU 224 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.63 1oyyA1 LEU 224 HB3 -0.05 0.08 0.01 -0.04 1.64 1.64 1oyyA1 LEU 224 HG 0.04 -0.09 0.02 -0.04 1.64 1.57 1oyyA1 LEU 224 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1oyyA1 LEU 224 HD23 -0.21 0.02 -0.03 -0.04 0.89 0.63 1oyyA1 ASP 225 H 0.04 0.10 -0.28 -0.55 8.40 7.71 1oyyA1 ASP 225 HA 0.03 0.07 0.30 -0.75 4.63 4.28 1oyyA1 ASP 225 HB2 0.05 0.14 0.18 -0.04 2.71 3.04 1oyyA1 ASP 225 HB3 0.05 0.03 0.08 -0.04 2.70 2.82 1oyyA1 GLN 226 H 0.14 0.46 -0.03 -0.55 8.47 8.49 1oyyA1 GLN 226 HA 0.21 0.01 0.18 -0.75 4.36 4.00 1oyyA1 GLN 226 HB2 0.40 -0.03 0.13 -0.04 2.15 2.60 1oyyA1 GLN 226 HB3 0.57 -0.01 -0.01 -0.04 2.02 2.53 1oyyA1 GLN 226 HG2 0.22 -0.04 0.01 -0.04 2.40 2.55 1oyyA1 GLN 226 HG3 0.20 0.15 0.08 -0.04 2.39 2.79 1oyyA1 GLN 226 HE21 0.20 0.29 -0.14 -0.04 6.97 7.28 1oyyA1 GLN 226 HE22 0.18 -0.07 -0.03 -0.04 7.69 7.72 1oyyA1 LEU 227 H 0.08 0.74 -0.13 -0.55 8.37 8.52 1oyyA1 LEU 227 HA 0.02 0.04 0.46 -0.75 4.35 4.11 1oyyA1 LEU 227 HB2 -0.21 -0.05 0.03 -0.04 1.64 1.37 1oyyA1 LEU 227 HB3 -0.10 0.01 0.13 -0.04 1.64 1.64 1oyyA1 LEU 227 HG -0.04 0.05 -0.30 -0.04 1.64 1.31 1oyyA1 LEU 227 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 1oyyA1 LEU 227 HD23 -0.31 -0.02 -0.08 -0.04 0.89 0.43 1oyyA1 MET 228 H 0.03 0.54 0.02 -0.55 8.47 8.51 1oyyA1 MET 228 HA 0.03 0.00 0.45 -0.75 4.52 4.24 1oyyA1 MET 228 HB2 0.03 0.08 0.13 -0.04 2.15 2.35 1oyyA1 MET 228 HB3 0.02 -0.02 -0.00 -0.04 2.03 1.99 1oyyA1 MET 228 HG2 -0.01 0.10 0.07 -0.04 2.63 2.75 1oyyA1 MET 228 HG3 -0.00 -0.05 -0.03 -0.04 2.56 2.44 1oyyA1 MET 228 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 1oyyA1 ARG 229 H 0.10 0.69 -0.04 -0.55 8.46 8.66 1oyyA1 ARG 229 HA 0.04 0.04 0.52 -0.75 4.34 4.18 1oyyA1 ARG 229 HB2 0.07 -0.04 0.03 -0.04 1.90 1.92 1oyyA1 ARG 229 HB3 0.12 0.03 0.02 -0.04 1.80 1.93 1oyyA1 ARG 229 HG2 0.05 0.02 -0.36 -0.04 1.67 1.33 1oyyA1 ARG 229 HG3 0.03 -0.02 0.01 -0.04 1.67 1.65 1oyyA1 ARG 229 HD2 0.06 -0.04 -0.05 -0.04 3.22 3.15 1oyyA1 ARG 229 HD3 0.09 0.01 -0.09 -0.04 3.22 3.19 1oyyA1 TYR 230 H 0.26 0.59 -0.07 -0.55 8.29 8.53 1oyyA1 TYR 230 HA 0.03 0.00 0.46 -0.75 4.56 4.30 1oyyA1 TYR 230 HB2 0.29 0.01 0.06 -0.04 3.06 3.38 1oyyA1 TYR 230 HB3 0.16 0.12 0.08 -0.04 2.98 3.29 1oyyA1 TYR 230 HD2 -0.04 0.00 -0.18 -0.04 7.15 6.89 1oyyA1 TYR 230 HE2 -0.39 0.00 -0.17 -0.04 6.85 6.25 1oyyA1 VAL 231 H 0.09 0.48 -0.18 -0.55 8.24 8.08 1oyyA1 VAL 231 HA -0.27 0.06 0.41 -0.75 4.13 3.57 1oyyA1 VAL 231 HB 0.03 0.05 0.10 -0.04 2.12 2.26 1oyyA1 VAL 231 HG13 0.08 0.00 -0.28 -0.04 0.97 0.73 1oyyA1 VAL 231 HG23 0.14 0.04 -0.07 -0.04 0.95 1.02 1oyyA1 GLN 232 H -0.02 0.47 -0.01 -0.55 8.47 8.37 1oyyA1 GLN 232 HA -0.02 -0.01 0.53 -0.75 4.36 4.10 1oyyA1 GLN 232 HB2 -0.02 0.13 0.16 -0.04 2.15 2.38 1oyyA1 GLN 232 HB3 -0.01 -0.06 0.09 -0.04 2.02 1.99 1oyyA1 GLN 232 HG2 0.01 0.61 0.27 -0.04 2.40 3.25 1oyyA1 GLN 232 HG3 0.01 -0.13 0.02 -0.04 2.39 2.25 1oyyA1 GLN 232 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1oyyA1 GLN 232 HE22 0.01 -0.06 -0.08 -0.04 7.69 7.52 1oyyA1 GLU 233 H -0.13 0.55 -0.27 -0.55 8.60 8.21 1oyyA1 GLU 233 HA -0.08 -0.03 0.03 -0.75 4.29 3.46 1oyyA1 GLU 233 HB2 -0.22 0.13 0.11 -0.04 2.09 2.07 1oyyA1 GLU 233 HB3 -0.12 -0.05 0.05 -0.04 1.99 1.83 1oyyA1 GLU 233 HG2 -0.04 -0.06 0.01 -0.04 2.34 2.21 1oyyA1 GLU 233 HG3 -0.04 0.03 0.03 -0.04 2.34 2.33 1oyyA1 GLN 234 H -0.29 0.31 -0.57 -0.55 8.47 7.37 1oyyA1 GLN 234 HA -0.18 0.04 0.58 -0.75 4.36 4.04 1oyyA1 GLN 234 HB2 -0.20 0.25 0.09 -0.04 2.15 2.25 1oyyA1 GLN 234 HB3 -0.00 -0.07 -0.00 -0.04 2.02 1.90 1oyyA1 GLN 234 HG2 -1.04 0.12 -0.00 -0.04 2.40 1.43 1oyyA1 GLN 234 HG3 -1.25 -0.04 -0.10 -0.04 2.39 0.96 1oyyA1 GLN 234 HE21 -0.01 -0.01 -0.09 -0.04 6.97 6.82 1oyyA1 GLN 234 HE22 0.12 0.00 -0.09 -0.04 7.69 7.68 1oyyA1 ARG 235 H -0.06 0.78 -0.15 -0.55 8.46 8.47 1oyyA1 ARG 235 HA -0.01 0.02 0.36 -0.75 4.34 3.95 1oyyA1 ARG 235 HB2 -0.02 0.06 -0.15 -0.04 1.90 1.75 1oyyA1 ARG 235 HB3 -0.01 -0.08 0.15 -0.04 1.80 1.82 1oyyA1 ARG 235 HG2 -0.03 0.02 0.03 -0.04 1.67 1.66 1oyyA1 ARG 235 HG3 -0.04 0.20 -0.16 -0.04 1.67 1.63 1oyyA1 ARG 235 HD2 -0.01 -0.06 0.00 -0.04 3.22 3.11 1oyyA1 ARG 235 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.08 1oyyA1 GLY 236 H 0.03 0.13 -0.19 -0.55 8.43 7.86 1oyyA1 GLY 236 HA2 0.04 -0.05 0.27 -0.51 4.01 3.77 1oyyA1 GLY 236 HA3 0.03 0.09 0.47 -0.51 4.01 4.08 1oyyA1 LYS 237 H 0.06 0.49 -0.26 -0.55 8.42 8.15 1oyyA1 LYS 237 HA 0.06 -0.02 0.56 -0.75 4.32 4.16 1oyyA1 LYS 237 HB2 0.15 0.04 0.08 -0.04 1.87 2.10 1oyyA1 LYS 237 HB3 0.16 -0.02 0.02 -0.04 1.79 1.90 1oyyA1 LYS 237 HG2 0.04 -0.06 0.08 -0.04 1.46 1.49 1oyyA1 LYS 237 HG3 0.04 0.11 0.07 -0.04 1.46 1.64 1oyyA1 LYS 237 HD2 0.06 -0.01 0.03 -0.04 1.69 1.73 1oyyA1 LYS 237 HD3 0.07 -0.01 0.02 -0.04 1.68 1.73 1oyyA1 LYS 237 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 1oyyA1 LYS 237 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 1oyyA1 SER 238 H 0.02 0.07 0.28 -0.55 8.46 8.28 1oyyA1 SER 238 HA 0.02 0.27 0.51 -0.75 4.49 4.55 1oyyA1 SER 238 HB2 -0.13 0.07 0.19 -0.04 3.95 4.04 1oyyA1 SER 238 HB3 -0.07 0.04 0.26 -0.04 3.93 4.11 1oyyA1 GLY 239 H -0.02 0.71 0.51 -0.55 8.43 9.08 1oyyA1 GLY 239 HA2 -0.68 0.12 0.99 -0.51 4.01 3.93 1oyyA1 GLY 239 HA3 -1.90 0.03 0.20 -0.51 4.01 1.83 1oyyA1 ILE 240 H -0.40 0.61 0.42 -0.55 8.25 8.33 1oyyA1 ILE 240 HA -0.37 0.28 1.07 -0.75 4.18 4.40 1oyyA1 ILE 240 HB -0.27 -0.04 0.13 -0.04 1.89 1.68 1oyyA1 ILE 240 HG12 -0.36 0.03 -0.03 -0.04 1.49 1.08 1oyyA1 ILE 240 HG13 -0.02 -0.04 -0.21 -0.04 1.21 0.89 1oyyA1 ILE 240 HG23 -0.85 -0.00 -0.13 -0.04 0.93 -0.10 1oyyA1 ILE 240 HD13 -0.03 0.01 -0.11 -0.04 0.88 0.71 1oyyA1 ILE 241 H -0.26 0.62 0.30 -0.55 8.25 8.37 1oyyA1 ILE 241 HA 0.01 0.15 0.99 -0.75 4.18 4.57 1oyyA1 ILE 241 HB -0.04 -0.04 0.06 -0.04 1.89 1.83 1oyyA1 ILE 241 HG12 0.25 0.01 -0.08 -0.04 1.49 1.63 1oyyA1 ILE 241 HG13 0.18 0.02 -0.53 -0.04 1.21 0.83 1oyyA1 ILE 241 HG23 0.02 -0.03 -0.25 -0.04 0.93 0.63 1oyyA1 ILE 241 HD13 0.10 -0.00 -0.18 -0.04 0.88 0.75 1oyyA1 TYR 242 H 0.06 0.68 0.34 -0.55 8.29 8.81 1oyyA1 TYR 242 HA -0.01 0.37 0.88 -0.75 4.56 5.04 1oyyA1 TYR 242 HB2 -0.27 0.10 0.28 -0.04 3.06 3.13 1oyyA1 TYR 242 HB3 -0.01 -0.08 0.01 -0.04 2.98 2.86 1oyyA1 TYR 242 HD2 -0.24 0.04 -0.21 -0.04 7.15 6.69 1oyyA1 TYR 242 HE2 -0.05 0.11 -0.20 -0.04 6.85 6.67 1oyyA1 CYS 243 H 0.17 0.83 0.42 -0.55 8.50 9.37 1oyyA1 CYS 243 HA 0.20 0.13 0.91 -0.75 4.58 5.08 1oyyA1 CYS 243 HB2 0.05 -0.02 -0.06 -0.04 2.97 2.90 1oyyA1 CYS 243 HB3 0.07 -0.14 0.11 -0.04 2.97 2.97 1oyyA1 ASN 244 H 0.15 0.15 0.11 -0.55 8.53 8.39 1oyyA1 ASN 244 HA 0.12 0.20 0.70 -0.75 4.76 5.03 1oyyA1 ASN 244 HB2 0.12 0.03 0.17 -0.04 2.88 3.16 1oyyA1 ASN 244 HB3 0.15 0.05 -0.00 -0.04 2.79 2.95 1oyyA1 ASN 244 HD21 0.14 0.01 -0.01 -0.04 7.03 7.14 1oyyA1 ASN 244 HD22 0.16 0.06 -0.01 -0.04 7.74 7.91 1oyyA1 SER 245 H 0.06 0.12 -0.22 -0.55 8.46 7.88 1oyyA1 SER 245 HA 0.03 0.23 0.58 -0.75 4.49 4.57 1oyyA1 SER 245 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 1oyyA1 SER 245 HB3 0.05 0.19 -0.11 -0.04 3.93 4.02 1oyyA1 ARG 246 H -0.04 0.25 0.10 -0.55 8.46 8.22 1oyyA1 ARG 246 HA -0.19 0.10 0.30 -0.75 4.34 3.80 1oyyA1 ARG 246 HB2 -0.24 0.00 0.09 -0.04 1.90 1.71 1oyyA1 ARG 246 HB3 -0.12 0.04 0.16 -0.04 1.80 1.84 1oyyA1 ARG 246 HG2 -0.22 0.04 -0.12 -0.04 1.67 1.33 1oyyA1 ARG 246 HG3 -0.70 -0.01 0.00 -0.04 1.67 0.92 1oyyA1 ARG 246 HD2 -0.39 -0.10 -0.03 -0.04 3.22 2.67 1oyyA1 ARG 246 HD3 -0.12 0.04 0.00 -0.04 3.22 3.09 1oyyA1 ALA 247 H -0.05 0.10 -0.15 -0.55 8.40 7.75 1oyyA1 ALA 247 HA -0.07 0.11 0.07 -0.75 4.34 3.70 1oyyA1 ALA 247 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 1oyyA1 LYS 248 H -0.03 0.03 -0.33 -0.55 8.42 7.53 1oyyA1 LYS 248 HA -0.09 0.08 0.23 -0.75 4.32 3.79 1oyyA1 LYS 248 HB2 -0.01 -0.04 0.14 -0.04 1.87 1.93 1oyyA1 LYS 248 HB3 -0.07 0.06 0.01 -0.04 1.79 1.75 1oyyA1 LYS 248 HG2 -0.06 0.07 -0.01 -0.04 1.46 1.43 1oyyA1 LYS 248 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.35 1oyyA1 LYS 248 HD2 0.06 -0.10 -0.01 -0.04 1.69 1.59 1oyyA1 LYS 248 HD3 0.11 -0.01 0.01 -0.04 1.68 1.75 1oyyA1 LYS 248 HE2 0.13 0.05 -0.03 -0.04 2.99 3.10 1oyyA1 LYS 248 HE3 0.04 0.02 -0.03 -0.04 2.99 2.97 1oyyA1 VAL 249 H -0.04 0.49 -0.09 -0.55 8.24 8.04 1oyyA1 VAL 249 HA -0.04 0.04 0.25 -0.75 4.13 3.62 1oyyA1 VAL 249 HB -0.07 0.06 0.10 -0.04 2.12 2.17 1oyyA1 VAL 249 HG13 0.06 0.06 -0.25 -0.04 0.97 0.80 1oyyA1 VAL 249 HG23 0.03 0.00 -0.22 -0.04 0.95 0.72 1oyyA1 GLU 250 H -0.08 0.63 -0.02 -0.55 8.60 8.58 1oyyA1 GLU 250 HA -0.02 0.01 0.48 -0.75 4.29 4.01 1oyyA1 GLU 250 HB2 -0.07 0.01 0.08 -0.04 2.09 2.06 1oyyA1 GLU 250 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.90 1oyyA1 GLU 250 HG2 0.01 0.01 0.02 -0.04 2.34 2.33 1oyyA1 GLU 250 HG3 -0.13 -0.02 0.01 -0.04 2.34 2.16 1oyyA1 ASP 251 H -0.06 0.88 0.01 -0.55 8.40 8.68 1oyyA1 ASP 251 HA -0.04 0.01 0.37 -0.75 4.63 4.20 1oyyA1 ASP 251 HB2 -0.08 0.04 0.10 -0.04 2.71 2.74 1oyyA1 ASP 251 HB3 -0.07 -0.04 -0.00 -0.04 2.70 2.55 1oyyA1 THR 252 H -0.09 0.76 -0.11 -0.55 8.28 8.29 1oyyA1 THR 252 HA -0.11 -0.03 0.25 -0.75 4.39 3.75 1oyyA1 THR 252 HB -0.11 0.06 0.02 -0.04 4.32 4.25 1oyyA1 THR 252 HG23 -0.12 -0.01 -0.14 -0.04 1.22 0.91 1oyyA1 ALA 253 H -0.05 0.54 -0.22 -0.55 8.40 8.12 1oyyA1 ALA 253 HA -0.03 0.03 0.34 -0.75 4.34 3.93 1oyyA1 ALA 253 HB3 -0.02 0.03 0.05 -0.04 1.41 1.44 1oyyA1 ALA 254 H -0.03 0.50 -0.07 -0.55 8.40 8.25 1oyyA1 ALA 254 HA -0.01 0.01 0.35 -0.75 4.34 3.93 1oyyA1 ALA 254 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1oyyA1 ARG 255 H -0.04 0.52 -0.08 -0.55 8.46 8.32 1oyyA1 ARG 255 HA -0.02 -0.02 0.32 -0.75 4.34 3.86 1oyyA1 ARG 255 HB2 -0.04 0.06 0.01 -0.04 1.90 1.88 1oyyA1 ARG 255 HB3 -0.03 -0.05 0.03 -0.04 1.80 1.71 1oyyA1 ARG 255 HG2 -0.04 -0.07 0.05 -0.04 1.67 1.57 1oyyA1 ARG 255 HG3 -0.06 0.30 0.09 -0.04 1.67 1.96 1oyyA1 ARG 255 HD2 -0.08 -0.05 -0.07 -0.04 3.22 2.98 1oyyA1 ARG 255 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 1oyyA1 LEU 256 H -0.02 0.58 -0.16 -0.55 8.37 8.22 1oyyA1 LEU 256 HA -0.00 -0.01 0.42 -0.75 4.35 4.00 1oyyA1 LEU 256 HB2 -0.01 0.15 0.16 -0.04 1.64 1.90 1oyyA1 LEU 256 HB3 0.01 -0.01 -0.08 -0.04 1.64 1.52 1oyyA1 LEU 256 HG -0.02 0.00 0.02 -0.04 1.64 1.60 1oyyA1 LEU 256 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.71 1oyyA1 LEU 256 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 1oyyA1 GLN 257 H -0.01 0.61 -0.00 -0.55 8.47 8.52 1oyyA1 GLN 257 HA 0.00 0.12 0.45 -0.75 4.36 4.18 1oyyA1 GLN 257 HB2 -0.01 0.22 0.32 -0.04 2.15 2.64 1oyyA1 GLN 257 HB3 -0.00 -0.10 0.14 -0.04 2.02 2.02 1oyyA1 GLN 257 HG2 -0.00 -0.07 0.16 -0.04 2.40 2.44 1oyyA1 GLN 257 HG3 -0.01 0.13 0.18 -0.04 2.39 2.66 1oyyA1 GLN 257 HE21 -0.00 -0.19 0.07 -0.04 6.97 6.80 1oyyA1 GLN 257 HE22 -0.00 0.56 0.27 -0.04 7.69 8.47 1oyyA1 SER 258 H -0.01 0.56 -0.14 -0.55 8.46 8.33 1oyyA1 SER 258 HA -0.00 -0.06 0.17 -0.75 4.49 3.85 1oyyA1 SER 258 HB2 -0.01 -0.12 0.09 -0.04 3.95 3.87 1oyyA1 SER 258 HB3 -0.01 0.10 0.14 -0.04 3.93 4.12 1oyyA1 LYS 259 H -0.00 0.52 -0.38 -0.55 8.42 8.00 1oyyA1 LYS 259 HA 0.00 0.14 0.99 -0.75 4.32 4.70 1oyyA1 LYS 259 HB2 0.00 0.05 0.17 -0.04 1.87 2.05 1oyyA1 LYS 259 HB3 0.00 -0.06 0.22 -0.04 1.79 1.91 1oyyA1 LYS 259 HG2 -0.00 0.16 -0.05 -0.04 1.46 1.53 1oyyA1 LYS 259 HG3 0.00 -0.09 0.01 -0.04 1.46 1.34 1oyyA1 LYS 259 HD2 -0.00 0.18 -0.19 -0.04 1.69 1.64 1oyyA1 LYS 259 HD3 -0.00 -0.10 -0.05 -0.04 1.68 1.49 1oyyA1 LYS 259 HE2 0.00 -0.07 0.02 -0.04 2.99 2.90 1oyyA1 LYS 259 HE3 0.00 -0.04 0.04 -0.04 2.99 2.96 1oyyA1 GLY 260 H 0.00 0.67 -0.03 -0.55 8.43 8.53 1oyyA1 GLY 260 HA2 0.01 -0.03 0.28 -0.51 4.01 3.76 1oyyA1 GLY 260 HA3 0.01 0.04 0.61 -0.51 4.01 4.16 1oyyA1 ILE 261 H 0.01 0.42 -0.19 -0.55 8.25 7.94 1oyyA1 ILE 261 HA 0.02 0.14 0.60 -0.75 4.18 4.19 1oyyA1 ILE 261 HB 0.02 -0.06 -0.11 -0.04 1.89 1.71 1oyyA1 ILE 261 HG12 0.03 0.02 -0.15 -0.04 1.49 1.35 1oyyA1 ILE 261 HG13 0.02 0.05 -0.29 -0.04 1.21 0.95 1oyyA1 ILE 261 HG23 0.05 -0.01 -0.36 -0.04 0.93 0.57 1oyyA1 ILE 261 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 1oyyA1 SER 262 H 0.03 0.20 0.12 -0.55 8.46 8.26 1oyyA1 SER 262 HA 0.02 0.04 0.53 -0.75 4.49 4.31 1oyyA1 SER 262 HB2 0.02 0.06 0.15 -0.04 3.95 4.14 1oyyA1 SER 262 HB3 0.03 0.02 0.27 -0.04 3.93 4.20 1oyyA1 ALA 263 H 0.01 0.30 0.32 -0.55 8.40 8.48 1oyyA1 ALA 263 HA -0.01 0.26 0.96 -0.75 4.34 4.79 1oyyA1 ALA 263 HB3 -0.00 -0.01 -0.07 -0.04 1.41 1.28 1oyyA1 ALA 264 H -0.06 0.51 0.27 -0.55 8.40 8.58 1oyyA1 ALA 264 HA -0.01 0.25 1.21 -0.75 4.34 5.04 1oyyA1 ALA 264 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 1oyyA1 ALA 265 H 0.01 0.11 0.20 -0.55 8.40 8.17 1oyyA1 ALA 265 HA 0.03 0.25 0.68 -0.75 4.34 4.54 1oyyA1 ALA 265 HB3 0.07 -0.02 0.04 -0.04 1.41 1.46 1oyyA1 TYR 266 H 0.14 0.70 0.43 -0.55 8.29 9.01 1oyyA1 TYR 266 HA -0.07 0.03 0.67 -0.75 4.56 4.44 1oyyA1 TYR 266 HB2 -0.10 0.07 -0.22 -0.04 3.06 2.78 1oyyA1 TYR 266 HB3 -0.07 0.03 0.02 -0.04 2.98 2.92 1oyyA1 TYR 266 HD2 -0.03 -0.01 -0.11 -0.04 7.15 6.96 1oyyA1 TYR 266 HE2 -0.01 -0.05 -0.06 -0.04 6.85 6.69 1oyyA1 HIS 267 H -0.63 0.32 0.15 -0.55 8.41 7.71 1oyyA1 HIS 267 HA 0.01 0.07 0.38 -0.75 4.63 4.32 1oyyA1 HIS 267 HB2 -0.00 -0.09 0.11 -0.04 3.26 3.24 1oyyA1 HIS 267 HB3 0.01 0.21 0.05 -0.04 3.20 3.42 1oyyA1 HIS 267 HD2 -0.04 0.04 -0.42 -0.04 6.97 6.50 1oyyA1 HIS 267 HE1 -0.04 0.18 -0.23 -0.04 7.75 7.62 1oyyA1 ALA 268 H 0.08 0.13 0.13 -0.55 8.40 8.20 1oyyA1 ALA 268 HA -0.07 0.10 0.29 -0.75 4.34 3.90 1oyyA1 ALA 268 HB3 0.05 0.01 0.08 -0.04 1.41 1.50 1oyyA1 GLY 269 H 0.41 -0.01 -0.41 -0.55 8.43 7.87 1oyyA1 GLY 269 HA2 0.02 0.15 0.57 -0.51 4.01 4.24 1oyyA1 GLY 269 HA3 0.19 -0.04 0.26 -0.51 4.01 3.90 1oyyA1 LEU 270 H -0.41 0.39 -0.30 -0.55 8.37 7.51 1oyyA1 LEU 270 HA -0.19 0.10 0.73 -0.75 4.35 4.24 1oyyA1 LEU 270 HB2 -0.45 0.06 0.05 -0.04 1.64 1.25 1oyyA1 LEU 270 HB3 -0.26 -0.06 0.05 -0.04 1.64 1.33 1oyyA1 LEU 270 HG -1.11 -0.07 -0.04 -0.04 1.64 0.39 1oyyA1 LEU 270 HD13 -0.34 0.05 -0.03 -0.04 0.93 0.56 1oyyA1 LEU 270 HD23 -0.16 0.02 -0.04 -0.04 0.89 0.66 1oyyA1 GLU 271 H -0.10 0.13 0.10 -0.55 8.60 8.18 1oyyA1 GLU 271 HA -0.06 0.18 0.50 -0.75 4.29 4.15 1oyyA1 GLU 271 HB2 -0.03 -0.01 0.09 -0.04 2.09 2.09 1oyyA1 GLU 271 HB3 -0.04 0.11 0.06 -0.04 1.99 2.08 1oyyA1 GLU 271 HG2 -0.05 -0.00 0.13 -0.04 2.34 2.37 1oyyA1 GLU 271 HG3 -0.04 -0.19 -0.06 -0.04 2.34 2.01 1oyyA1 ASN 272 H -0.04 0.20 0.17 -0.55 8.53 8.31 1oyyA1 ASN 272 HA -0.04 0.09 0.28 -0.75 4.76 4.34 1oyyA1 ASN 272 HB2 -0.02 0.00 0.18 -0.04 2.88 3.00 1oyyA1 ASN 272 HB3 -0.01 0.04 0.07 -0.04 2.79 2.85 1oyyA1 ASN 272 HD21 -0.01 0.03 0.05 -0.04 7.03 7.07 1oyyA1 ASN 272 HD22 -0.01 0.01 0.08 -0.04 7.74 7.77 1oyyA1 ASN 273 H -0.02 0.10 -0.13 -0.55 8.53 7.93 1oyyA1 ASN 273 HA -0.01 0.11 0.31 -0.75 4.76 4.42 1oyyA1 ASN 273 HB2 -0.01 0.07 0.09 -0.04 2.88 2.99 1oyyA1 ASN 273 HB3 -0.01 -0.02 0.08 -0.04 2.79 2.80 1oyyA1 ASN 273 HD21 -0.02 0.04 -0.06 -0.04 7.03 6.96 1oyyA1 ASN 273 HD22 -0.02 -0.12 -0.02 -0.04 7.74 7.54 1oyyA1 VAL 274 H -0.05 0.39 -0.39 -0.55 8.24 7.64 1oyyA1 VAL 274 HA -0.02 0.13 0.69 -0.75 4.13 4.17 1oyyA1 VAL 274 HB -0.08 -0.04 0.18 -0.04 2.12 2.14 1oyyA1 VAL 274 HG13 -0.08 0.02 -0.04 -0.04 0.97 0.83 1oyyA1 VAL 274 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.87 1oyyA1 ARG 275 H -0.09 0.48 -0.03 -0.55 8.46 8.27 1oyyA1 ARG 275 HA -0.06 0.06 0.46 -0.75 4.34 4.04 1oyyA1 ARG 275 HB2 -0.04 0.08 0.09 -0.04 1.90 1.99 1oyyA1 ARG 275 HB3 0.09 0.02 -0.03 -0.04 1.80 1.83 1oyyA1 ARG 275 HG2 -0.90 -0.05 -0.02 -0.04 1.67 0.66 1oyyA1 ARG 275 HG3 -0.32 -0.08 -0.11 -0.04 1.67 1.12 1oyyA1 ARG 275 HD2 -0.25 0.15 -0.14 -0.04 3.22 2.93 1oyyA1 ARG 275 HD3 -0.12 -0.03 -0.18 -0.04 3.22 2.85 1oyyA1 ALA 276 H 0.03 0.40 -0.15 -0.55 8.40 8.14 1oyyA1 ALA 276 HA 0.08 0.04 0.22 -0.75 4.34 3.93 1oyyA1 ALA 276 HB3 0.03 0.02 0.06 -0.04 1.41 1.47 1oyyA1 ASP 277 H 0.02 0.26 -0.50 -0.55 8.40 7.64 1oyyA1 ASP 277 HA 0.03 0.04 0.20 -0.75 4.63 4.15 1oyyA1 ASP 277 HB2 0.01 0.12 0.18 -0.04 2.71 2.97 1oyyA1 ASP 277 HB3 0.02 0.07 0.15 -0.04 2.70 2.89 1oyyA1 VAL 278 H 0.06 0.50 -0.09 -0.55 8.24 8.16 1oyyA1 VAL 278 HA 0.05 -0.02 0.28 -0.75 4.13 3.68 1oyyA1 VAL 278 HB 0.20 0.24 0.33 -0.04 2.12 2.85 1oyyA1 VAL 278 HG13 0.17 -0.01 -0.12 -0.04 0.97 0.96 1oyyA1 VAL 278 HG23 0.03 0.03 0.08 -0.04 0.95 1.06 1oyyA1 GLN 279 H 0.12 0.68 -0.14 -0.55 8.47 8.58 1oyyA1 GLN 279 HA 0.05 0.02 0.11 -0.75 4.36 3.78 1oyyA1 GLN 279 HB2 0.06 -0.05 -0.04 -0.04 2.15 2.08 1oyyA1 GLN 279 HB3 0.07 0.05 0.04 -0.04 2.02 2.14 1oyyA1 GLN 279 HG2 0.04 0.03 -0.28 -0.04 2.40 2.15 1oyyA1 GLN 279 HG3 0.03 0.01 -0.01 -0.04 2.39 2.37 1oyyA1 GLN 279 HE21 0.02 -0.07 -0.08 -0.04 6.97 6.79 1oyyA1 GLN 279 HE22 0.02 0.15 -0.05 -0.04 7.69 7.76 1oyyA1 GLU 280 H 0.06 0.51 -0.20 -0.55 8.60 8.43 1oyyA1 GLU 280 HA 0.03 0.05 0.51 -0.75 4.29 4.13 1oyyA1 GLU 280 HB2 0.03 -0.01 0.12 -0.04 2.09 2.18 1oyyA1 GLU 280 HB3 0.03 0.07 0.22 -0.04 1.99 2.27 1oyyA1 GLU 280 HG2 0.02 0.01 -0.14 -0.04 2.34 2.18 1oyyA1 GLU 280 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 1oyyA1 LYS 281 H 0.06 0.86 0.05 -0.55 8.42 8.83 1oyyA1 LYS 281 HA 0.03 -0.01 0.07 -0.75 4.32 3.66 1oyyA1 LYS 281 HB2 0.06 0.07 0.05 -0.04 1.87 2.01 1oyyA1 LYS 281 HB3 0.05 -0.08 -0.02 -0.04 1.79 1.69 1oyyA1 LYS 281 HG2 0.03 -0.01 0.05 -0.04 1.46 1.49 1oyyA1 LYS 281 HG3 0.03 -0.06 -0.08 -0.04 1.46 1.31 1oyyA1 LYS 281 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 1oyyA1 LYS 281 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 1oyyA1 LYS 281 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1oyyA1 LYS 281 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1oyyA1 PHE 282 H 0.17 0.41 -0.45 -0.55 8.34 7.92 1oyyA1 PHE 282 HA -0.04 0.06 0.46 -0.75 4.62 4.34 1oyyA1 PHE 282 HB2 -0.05 -0.02 -0.02 -0.04 3.15 3.02 1oyyA1 PHE 282 HB3 -0.06 0.11 0.07 -0.04 3.06 3.13 1oyyA1 PHE 282 HD2 -0.09 0.03 -0.14 -0.04 7.28 7.05 1oyyA1 PHE 282 HE2 -0.13 0.10 -0.11 -0.04 7.38 7.20 1oyyA1 PHE 282 HZ -0.19 -0.08 -0.21 -0.04 7.32 6.80 1oyyA1 GLN 283 H 0.06 0.67 0.07 -0.55 8.47 8.72 1oyyA1 GLN 283 HA -0.14 -0.04 0.34 -0.75 4.36 3.76 1oyyA1 GLN 283 HB2 0.00 0.09 0.17 -0.04 2.15 2.37 1oyyA1 GLN 283 HB3 -0.01 0.02 0.21 -0.04 2.02 2.20 1oyyA1 GLN 283 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 1oyyA1 GLN 283 HG3 -0.03 -0.02 -0.07 -0.04 2.39 2.23 1oyyA1 GLN 283 HE21 -0.05 -0.05 0.17 -0.04 6.97 7.00 1oyyA1 GLN 283 HE22 -0.04 -0.02 0.07 -0.04 7.69 7.66 1oyyA1 ARG 284 H -0.02 0.47 -0.26 -0.55 8.46 8.10 1oyyA1 ARG 284 HA -0.05 0.14 0.69 -0.75 4.34 4.37 1oyyA1 ARG 284 HB2 -0.01 -0.03 -0.14 -0.04 1.90 1.67 1oyyA1 ARG 284 HB3 -0.02 -0.03 0.14 -0.04 1.80 1.85 1oyyA1 ARG 284 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.58 1oyyA1 ARG 284 HG3 -0.01 0.16 0.02 -0.04 1.67 1.79 1oyyA1 ARG 284 HD2 0.00 -0.04 -0.12 -0.04 3.22 3.02 1oyyA1 ARG 284 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1oyyA1 ASP 285 H -0.11 0.53 -0.30 -0.55 8.40 7.97 1oyyA1 ASP 285 HA -0.08 0.18 0.30 -0.75 4.63 4.28 1oyyA1 ASP 285 HB2 -0.06 0.07 -0.17 -0.04 2.71 2.51 1oyyA1 ASP 285 HB3 -0.05 -0.05 0.16 -0.04 2.70 2.72 1oyyA1 ASP 286 H 0.01 0.51 -0.00 -0.55 8.40 8.37 1oyyA1 ASP 286 HA 0.01 0.08 0.59 -0.75 4.63 4.55 1oyyA1 ASP 286 HB2 0.03 0.04 0.11 -0.04 2.71 2.85 1oyyA1 ASP 286 HB3 0.02 -0.10 -0.03 -0.04 2.70 2.55 1oyyA1 LEU 287 H 0.08 0.33 -0.03 -0.55 8.37 8.21 1oyyA1 LEU 287 HA 0.06 0.16 0.95 -0.75 4.35 4.76 1oyyA1 LEU 287 HB2 0.25 0.01 -0.22 -0.04 1.64 1.64 1oyyA1 LEU 287 HB3 0.08 -0.03 -0.20 -0.04 1.64 1.46 1oyyA1 LEU 287 HG 0.06 -0.01 -0.26 -0.04 1.64 1.39 1oyyA1 LEU 287 HD13 0.05 -0.02 -0.15 -0.04 0.93 0.76 1oyyA1 LEU 287 HD23 0.01 -0.03 -0.24 -0.04 0.89 0.60 1oyyA1 GLN 288 H 0.07 0.28 0.20 -0.55 8.47 8.47 1oyyA1 GLN 288 HA 0.08 0.13 0.46 -0.75 4.36 4.28 1oyyA1 GLN 288 HB2 0.05 -0.05 0.09 -0.04 2.15 2.21 1oyyA1 GLN 288 HB3 0.07 0.02 -0.03 -0.04 2.02 2.04 1oyyA1 GLN 288 HG2 0.10 -0.01 -0.33 -0.04 2.40 2.12 1oyyA1 GLN 288 HG3 0.06 0.26 -0.12 -0.04 2.39 2.55 1oyyA1 GLN 288 HE21 0.10 -0.11 -0.15 -0.04 6.97 6.76 1oyyA1 GLN 288 HE22 0.21 0.38 -0.27 -0.04 7.69 7.97 1oyyA1 ILE 289 H 0.05 0.45 0.26 -0.55 8.25 8.46 1oyyA1 ILE 289 HA -0.04 0.38 1.02 -0.75 4.18 4.78 1oyyA1 ILE 289 HB 0.02 -0.04 -0.02 -0.04 1.89 1.81 1oyyA1 ILE 289 HG12 0.00 0.01 -0.11 -0.04 1.49 1.35 1oyyA1 ILE 289 HG13 0.08 0.02 -0.64 -0.04 1.21 0.63 1oyyA1 ILE 289 HG23 -0.04 -0.03 -0.47 -0.04 0.93 0.35 1oyyA1 ILE 289 HD13 0.24 -0.00 -0.20 -0.04 0.88 0.87 1oyyA1 VAL 290 H -0.50 0.67 0.32 -0.55 8.24 8.17 1oyyA1 VAL 290 HA -0.27 0.20 0.70 -0.75 4.13 4.00 1oyyA1 VAL 290 HB -0.88 0.02 0.16 -0.04 2.12 1.37 1oyyA1 VAL 290 HG13 -0.33 -0.02 -0.31 -0.04 0.97 0.27 1oyyA1 VAL 290 HG23 -1.13 0.00 -0.16 -0.04 0.95 -0.38 1oyyA1 VAL 291 H -0.11 0.75 0.41 -0.55 8.24 8.74 1oyyA1 VAL 291 HA -0.13 0.17 0.87 -0.75 4.13 4.28 1oyyA1 VAL 291 HB -0.04 -0.09 0.13 -0.04 2.12 2.08 1oyyA1 VAL 291 HG13 -0.06 -0.03 -0.04 -0.04 0.97 0.80 1oyyA1 VAL 291 HG23 -0.05 0.02 -0.16 -0.04 0.95 0.72 1oyyA1 ALA 292 H -0.10 0.76 0.50 -0.55 8.40 9.00 1oyyA1 ALA 292 HA 0.10 0.19 1.18 -0.75 4.34 5.05 1oyyA1 ALA 292 HB3 -0.04 0.05 -0.10 -0.04 1.41 1.28 1oyyA1 THR 293 H 0.20 0.32 0.30 -0.55 8.28 8.55 1oyyA1 THR 293 HA 0.17 0.39 0.84 -0.75 4.39 5.04 1oyyA1 THR 293 HB 0.12 -0.05 0.17 -0.04 4.32 4.52 1oyyA1 THR 293 HG23 0.09 0.01 -0.07 -0.04 1.22 1.20 1oyyA1 VAL 294 H 0.14 0.09 0.15 -0.55 8.24 8.07 1oyyA1 VAL 294 HA 0.11 0.15 0.03 -0.75 4.13 3.66 1oyyA1 VAL 294 HB 0.06 0.03 0.11 -0.04 2.12 2.28 1oyyA1 VAL 294 HG13 0.03 0.01 0.04 -0.04 0.97 1.01 1oyyA1 VAL 294 HG23 0.09 -0.01 0.07 -0.04 0.95 1.06 1oyyA1 ALA 295 H 0.19 -0.04 -0.40 -0.55 8.40 7.60 1oyyA1 ALA 295 HA 0.13 0.17 0.52 -0.75 4.34 4.41 1oyyA1 ALA 295 HB3 0.27 -0.02 -0.00 -0.04 1.41 1.63 1oyyA1 ILE 300 HA -0.01 -0.08 0.07 -0.75 4.18 3.40 1oyyA1 ILE 300 HB 0.02 0.00 0.02 -0.04 1.89 1.90 1oyyA1 ILE 300 HG12 0.27 -0.01 -0.08 -0.04 1.49 1.63 1oyyA1 ILE 300 HG13 0.05 -0.02 -0.50 -0.04 1.21 0.70 1oyyA1 ILE 300 HG23 -0.11 -0.02 0.04 -0.04 0.93 0.80 1oyyA1 ILE 300 HD13 0.11 0.01 -0.08 -0.04 0.88 0.89 1oyyA1 ASN 301 H 0.02 0.23 0.08 -0.55 8.53 8.31 1oyyA1 ASN 301 HA 0.01 0.05 0.33 -0.75 4.76 4.39 1oyyA1 ASN 301 HB2 0.01 0.19 -0.05 -0.04 2.88 3.00 1oyyA1 ASN 301 HB3 0.01 -0.03 0.13 -0.04 2.79 2.86 1oyyA1 ASN 301 HD21 0.03 -0.09 -0.02 -0.04 7.03 6.91 1oyyA1 ASN 301 HD22 0.02 0.09 0.03 -0.04 7.74 7.83 1oyyA1 LYS 302 H -0.01 0.11 -0.06 -0.55 8.42 7.90 1oyyA1 LYS 302 HA -0.07 0.18 0.69 -0.75 4.32 4.37 1oyyA1 LYS 302 HB2 -0.11 0.04 -0.11 -0.04 1.87 1.65 1oyyA1 LYS 302 HB3 -0.12 -0.04 0.04 -0.04 1.79 1.62 1oyyA1 LYS 302 HG2 -0.24 -0.25 -0.12 -0.04 1.46 0.81 1oyyA1 LYS 302 HG3 -0.23 0.15 0.07 -0.04 1.46 1.42 1oyyA1 LYS 302 HD2 -0.92 0.01 -0.34 -0.04 1.69 0.40 1oyyA1 LYS 302 HD3 -1.02 -0.10 -0.16 -0.04 1.68 0.36 1oyyA1 LYS 302 HE2 -0.33 -0.10 -0.05 -0.04 2.99 2.47 1oyyA1 LYS 302 HE3 -0.50 0.23 0.05 -0.04 2.99 2.73 1oyyA1 PRO 303 HA -0.04 0.10 0.44 -0.51 4.44 4.43 1oyyA1 PRO 303 HB2 -0.04 0.03 -0.17 -0.04 2.28 2.07 1oyyA1 PRO 303 HB3 -0.02 0.08 -0.03 -0.04 2.02 2.00 1oyyA1 PRO 303 HG2 -0.03 0.06 0.06 -0.04 2.03 2.07 1oyyA1 PRO 303 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1oyyA1 PRO 303 HD2 -0.07 0.13 0.22 -0.04 3.68 3.92 1oyyA1 PRO 303 HD3 -0.04 0.28 0.21 -0.04 3.65 4.06 1oyyA1 ASN 304 H -0.10 0.17 -0.18 -0.55 8.53 7.87 1oyyA1 ASN 304 HA -0.06 0.17 0.79 -0.75 4.76 4.91 1oyyA1 ASN 304 HB2 -0.07 0.02 0.11 -0.04 2.88 2.90 1oyyA1 ASN 304 HB3 -0.06 0.00 -0.02 -0.04 2.79 2.67 1oyyA1 ASN 304 HD21 -0.12 0.08 0.05 -0.04 7.03 7.00 1oyyA1 ASN 304 HD22 -0.08 -0.02 0.07 -0.04 7.74 7.67 1oyyA1 VAL 305 H -0.07 0.16 -0.18 -0.55 8.24 7.60 1oyyA1 VAL 305 HA -0.14 0.13 0.26 -0.75 4.13 3.62 1oyyA1 VAL 305 HB -0.03 0.04 0.11 -0.04 2.12 2.20 1oyyA1 VAL 305 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.68 1oyyA1 VAL 305 HG23 -0.06 0.02 -0.08 -0.04 0.95 0.79 1oyyA1 ARG 306 H -0.07 0.38 0.24 -0.55 8.46 8.45 1oyyA1 ARG 306 HA 0.03 0.13 0.70 -0.75 4.34 4.45 1oyyA1 ARG 306 HB2 0.10 0.19 0.16 -0.04 1.90 2.31 1oyyA1 ARG 306 HB3 0.11 -0.01 0.10 -0.04 1.80 1.96 1oyyA1 ARG 306 HG2 -0.01 0.02 -0.05 -0.04 1.67 1.58 1oyyA1 ARG 306 HG3 0.02 -0.14 0.15 -0.04 1.67 1.66 1oyyA1 ARG 306 HD2 0.01 -0.04 0.02 -0.04 3.22 3.16 1oyyA1 ARG 306 HD3 0.03 0.01 0.06 -0.04 3.22 3.28 1oyyA1 PHE 307 H -0.18 0.31 0.33 -0.55 8.34 8.24 1oyyA1 PHE 307 HA 0.08 0.33 1.00 -0.75 4.62 5.26 1oyyA1 PHE 307 HB2 0.22 -0.02 0.02 -0.04 3.15 3.33 1oyyA1 PHE 307 HB3 0.11 0.05 -0.22 -0.04 3.06 2.95 1oyyA1 PHE 307 HD2 0.13 0.01 -0.42 -0.04 7.28 6.95 1oyyA1 PHE 307 HE2 0.10 0.10 -0.24 -0.04 7.38 7.30 1oyyA1 PHE 307 HZ 0.08 -0.05 -0.20 -0.04 7.32 7.12 1oyyA1 VAL 308 H 0.27 0.65 0.44 -0.55 8.24 9.06 1oyyA1 VAL 308 HA 0.05 0.17 1.04 -0.75 4.13 4.63 1oyyA1 VAL 308 HB 0.13 -0.03 0.19 -0.04 2.12 2.37 1oyyA1 VAL 308 HG13 0.16 -0.05 -0.32 -0.04 0.97 0.73 1oyyA1 VAL 308 HG23 0.05 0.02 -0.11 -0.04 0.95 0.88 1oyyA1 VAL 309 H 0.16 0.68 0.38 -0.55 8.24 8.90 1oyyA1 VAL 309 HA 0.26 0.22 1.12 -0.75 4.13 4.98 1oyyA1 VAL 309 HB 0.24 -0.10 0.19 -0.04 2.12 2.40 1oyyA1 VAL 309 HG13 0.24 -0.00 -0.19 -0.04 0.97 0.98 1oyyA1 VAL 309 HG23 0.38 0.02 -0.15 -0.04 0.95 1.16 1oyyA1 HIS 310 H 0.41 0.59 0.25 -0.55 8.41 9.12 1oyyA1 HIS 310 HA 0.31 0.11 1.04 -0.75 4.63 5.35 1oyyA1 HIS 310 HB2 0.31 -0.06 0.15 -0.04 3.26 3.63 1oyyA1 HIS 310 HB3 0.25 0.21 0.07 -0.04 3.20 3.68 1oyyA1 HIS 310 HD2 0.13 0.00 0.02 -0.04 6.97 7.07 1oyyA1 HIS 310 HE1 -0.15 -0.02 -0.08 -0.04 7.75 7.46 1oyyA1 PHE 311 H 0.33 0.70 0.30 -0.55 8.34 9.12 1oyyA1 PHE 311 HA 0.05 0.10 0.61 -0.75 4.62 4.63 1oyyA1 PHE 311 HB2 -0.03 0.06 0.04 -0.04 3.15 3.18 1oyyA1 PHE 311 HB3 0.03 -0.09 0.12 -0.04 3.06 3.08 1oyyA1 PHE 311 HD2 -0.24 0.00 -0.07 -0.04 7.28 6.93 1oyyA1 PHE 311 HE2 -0.23 0.03 -0.10 -0.04 7.38 7.04 1oyyA1 PHE 311 HZ -0.09 -0.17 -0.18 -0.04 7.32 6.83 1oyyA1 ASP 312 H 0.28 0.17 0.04 -0.55 8.40 8.35 1oyyA1 ASP 312 HA 0.08 0.19 0.85 -0.75 4.63 4.99 1oyyA1 ASP 312 HB2 0.19 0.00 -0.05 -0.04 2.71 2.80 1oyyA1 ASP 312 HB3 0.14 0.03 0.09 -0.04 2.70 2.92 1oyyA1 ILE 313 H 0.15 0.08 0.10 -0.55 8.25 8.03 1oyyA1 ILE 313 HA 0.14 0.16 0.63 -0.75 4.18 4.36 1oyyA1 ILE 313 HB 0.24 -0.04 0.05 -0.04 1.89 2.10 1oyyA1 ILE 313 HG12 0.01 0.12 -0.11 -0.04 1.49 1.47 1oyyA1 ILE 313 HG13 0.03 -0.00 -0.03 -0.04 1.21 1.16 1oyyA1 ILE 313 HG23 0.17 0.01 -0.10 -0.04 0.93 0.98 1oyyA1 ILE 313 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 1oyyA1 PRO 314 HA 0.10 0.05 0.33 -0.51 4.44 4.40 1oyyA1 PRO 314 HB2 0.02 0.02 -0.01 -0.04 2.28 2.27 1oyyA1 PRO 314 HB3 0.06 -0.02 0.04 -0.04 2.02 2.06 1oyyA1 PRO 314 HG2 -0.11 0.04 0.03 -0.04 2.03 1.95 1oyyA1 PRO 314 HG3 0.04 0.08 0.03 -0.04 2.03 2.14 1oyyA1 PRO 314 HD2 -0.03 0.10 0.11 -0.04 3.68 3.82 1oyyA1 PRO 314 HD3 0.06 0.23 0.28 -0.04 3.65 4.17 1oyyA1 ARG 315 H 0.07 0.09 0.14 -0.55 8.46 8.21 1oyyA1 ARG 315 HA 0.05 0.23 0.53 -0.75 4.34 4.39 1oyyA1 ARG 315 HB2 0.07 -0.03 0.01 -0.04 1.90 1.90 1oyyA1 ARG 315 HB3 0.05 0.05 0.12 -0.04 1.80 1.97 1oyyA1 ARG 315 HG2 0.06 0.04 0.01 -0.04 1.67 1.74 1oyyA1 ARG 315 HG3 0.07 -0.06 0.02 -0.04 1.67 1.67 1oyyA1 ARG 315 HD2 0.06 0.01 0.02 -0.04 3.22 3.26 1oyyA1 ARG 315 HD3 0.04 0.03 0.02 -0.04 3.22 3.27 1oyyA1 ASN 316 H 0.03 0.06 -0.12 -0.55 8.53 7.95 1oyyA1 ASN 316 HA -0.05 0.30 0.30 -0.75 4.76 4.56 1oyyA1 ASN 316 HB2 0.03 -0.13 0.06 -0.04 2.88 2.81 1oyyA1 ASN 316 HB3 0.08 0.22 0.07 -0.04 2.79 3.11 1oyyA1 ASN 316 HD21 0.20 0.11 -0.01 -0.04 7.03 7.29 1oyyA1 ASN 316 HD22 0.13 0.16 -0.14 -0.04 7.74 7.85 1oyyA1 ILE 317 H -0.28 0.27 0.08 -0.55 8.25 7.77 1oyyA1 ILE 317 HA -0.29 0.10 0.44 -0.75 4.18 3.68 1oyyA1 ILE 317 HB -1.24 -0.01 0.10 -0.04 1.89 0.70 1oyyA1 ILE 317 HG12 -0.73 0.04 -0.05 -0.04 1.49 0.72 1oyyA1 ILE 317 HG13 -0.52 -0.06 -0.12 -0.04 1.21 0.48 1oyyA1 ILE 317 HG23 -0.69 0.03 -0.11 -0.04 0.93 0.13 1oyyA1 ILE 317 HD13 -0.88 0.07 -0.12 -0.04 0.88 -0.09 1oyyA1 GLU 318 H -0.07 0.11 -0.09 -0.55 8.60 8.01 1oyyA1 GLU 318 HA 0.16 0.12 0.35 -0.75 4.29 4.16 1oyyA1 GLU 318 HB2 -0.36 -0.07 0.05 -0.04 2.09 1.67 1oyyA1 GLU 318 HB3 -1.08 0.07 -0.05 -0.04 1.99 0.88 1oyyA1 GLU 318 HG2 -0.13 0.02 -0.01 -0.04 2.34 2.19 1oyyA1 GLU 318 HG3 0.15 0.04 -0.06 -0.04 2.34 2.44 1oyyA1 SER 319 H -0.02 0.07 -0.26 -0.55 8.46 7.71 1oyyA1 SER 319 HA 0.07 0.08 0.42 -0.75 4.49 4.30 1oyyA1 SER 319 HB2 0.07 0.01 0.07 -0.04 3.95 4.06 1oyyA1 SER 319 HB3 0.07 0.04 -0.03 -0.04 3.93 3.97 1oyyA1 TYR 320 H 0.05 0.39 -0.13 -0.55 8.29 8.04 1oyyA1 TYR 320 HA -0.20 0.03 0.47 -0.75 4.56 4.12 1oyyA1 TYR 320 HB2 -0.26 -0.04 0.07 -0.04 3.06 2.80 1oyyA1 TYR 320 HB3 -0.29 0.04 0.16 -0.04 2.98 2.85 1oyyA1 TYR 320 HD2 -0.47 0.01 -0.07 -0.04 7.15 6.58 1oyyA1 TYR 320 HE2 -0.07 0.01 -0.09 -0.04 6.85 6.65 1oyyA1 TYR 321 H 0.18 0.65 -0.12 -0.55 8.29 8.45 1oyyA1 TYR 321 HA -0.06 0.04 0.33 -0.75 4.56 4.12 1oyyA1 TYR 321 HB2 0.14 -0.01 0.03 -0.04 3.06 3.17 1oyyA1 TYR 321 HB3 0.08 0.03 0.11 -0.04 2.98 3.16 1oyyA1 TYR 321 HD2 0.03 -0.03 -0.11 -0.04 7.15 7.00 1oyyA1 TYR 321 HE2 0.08 0.06 0.05 -0.04 6.85 7.01 1oyyA1 GLN 322 H 0.10 0.49 -0.03 -0.55 8.47 8.48 1oyyA1 GLN 322 HA -0.04 0.07 0.46 -0.75 4.36 4.09 1oyyA1 GLN 322 HB2 0.04 0.03 -0.10 -0.04 2.15 2.08 1oyyA1 GLN 322 HB3 0.08 -0.08 0.05 -0.04 2.02 2.02 1oyyA1 GLN 322 HG2 0.07 0.29 0.12 -0.04 2.40 2.84 1oyyA1 GLN 322 HG3 0.07 0.03 0.08 -0.04 2.39 2.52 1oyyA1 GLN 322 HE21 0.17 -0.05 -0.04 -0.04 6.97 7.01 1oyyA1 GLN 322 HE22 0.10 0.07 -0.05 -0.04 7.69 7.77 1oyyA1 GLU 323 H -0.02 0.49 -0.13 -0.55 8.60 8.40 1oyyA1 GLU 323 HA -0.02 0.06 0.43 -0.75 4.29 4.00 1oyyA1 GLU 323 HB2 0.05 0.15 0.18 -0.04 2.09 2.43 1oyyA1 GLU 323 HB3 -0.28 -0.03 0.01 -0.04 1.99 1.65 1oyyA1 GLU 323 HG2 -0.43 0.01 -0.01 -0.04 2.34 1.88 1oyyA1 GLU 323 HG3 -0.07 -0.06 0.04 -0.04 2.34 2.21 1oyyA1 THR 324 H -0.12 0.57 -0.00 -0.55 8.28 8.18 1oyyA1 THR 324 HA 0.07 0.00 0.24 -0.75 4.39 3.95 1oyyA1 THR 324 HB 0.01 -0.01 0.02 -0.04 4.32 4.29 1oyyA1 THR 324 HG23 -0.38 -0.00 -0.02 -0.04 1.22 0.77 1oyyA1 GLY 325 H -0.17 0.24 -0.59 -0.55 8.43 7.37 1oyyA1 GLY 325 HA2 -0.16 0.02 0.25 -0.51 4.01 3.61 1oyyA1 GLY 325 HA3 -0.24 -0.02 0.31 -0.51 4.01 3.55 1oyyA1 ARG 326 H -0.00 0.33 -0.58 -0.55 8.46 7.66 1oyyA1 ARG 326 HA -0.00 0.00 0.63 -0.75 4.34 4.22 1oyyA1 ARG 326 HB2 0.09 0.11 0.00 -0.04 1.90 2.06 1oyyA1 ARG 326 HB3 0.05 -0.09 0.03 -0.04 1.80 1.75 1oyyA1 ARG 326 HG2 0.04 -0.08 0.03 -0.04 1.67 1.61 1oyyA1 ARG 326 HG3 0.05 0.18 0.06 -0.04 1.67 1.92 1oyyA1 ARG 326 HD2 0.18 0.00 -0.04 -0.04 3.22 3.32 1oyyA1 ARG 326 HD3 0.08 -0.03 -0.00 -0.04 3.22 3.22 1oyyA1 ALA 327 H -0.01 0.61 -0.15 -0.55 8.40 8.30 1oyyA1 ALA 327 HA -0.01 0.02 0.62 -0.75 4.34 4.22 1oyyA1 ALA 327 HB3 0.01 -0.01 -0.13 -0.04 1.41 1.25 1oyyA1 GLY 328 H -0.03 0.42 0.22 -0.55 8.43 8.49 1oyyA1 GLY 328 HA2 -0.02 0.02 0.25 -0.51 4.01 3.75 1oyyA1 GLY 328 HA3 -0.02 0.09 0.07 -0.51 4.01 3.64 1oyyA1 ARG 329 H -0.03 0.13 -0.12 -0.55 8.46 7.89 1oyyA1 ARG 329 HA -0.03 0.13 0.37 -0.75 4.34 4.06 1oyyA1 ARG 329 HB2 -0.03 -0.07 0.10 -0.04 1.90 1.85 1oyyA1 ARG 329 HB3 -0.03 -0.05 0.09 -0.04 1.80 1.77 1oyyA1 ARG 329 HG2 -0.03 0.10 -0.20 -0.04 1.67 1.50 1oyyA1 ARG 329 HG3 -0.02 -0.06 -0.04 -0.04 1.67 1.51 1oyyA1 ARG 329 HD2 -0.03 -0.07 0.07 -0.04 3.22 3.15 1oyyA1 ARG 329 HD3 -0.03 0.14 -0.02 -0.04 3.22 3.27 1oyyA1 ASP 330 H -0.03 0.40 -0.14 -0.55 8.40 8.08 1oyyA1 ASP 330 HA -0.03 0.10 0.77 -0.75 4.63 4.71 1oyyA1 ASP 330 HB2 -0.02 -0.04 0.06 -0.04 2.71 2.67 1oyyA1 ASP 330 HB3 -0.03 -0.03 -0.10 -0.04 2.70 2.50 1oyyA1 GLY 331 H -0.02 0.63 -0.28 -0.55 8.43 8.21 1oyyA1 GLY 331 HA2 -0.01 0.01 0.27 -0.51 4.01 3.76 1oyyA1 GLY 331 HA3 -0.01 0.01 0.13 -0.51 4.01 3.63 1oyyA1 LEU 332 H -0.01 -0.01 -0.49 -0.55 8.37 7.32 1oyyA1 LEU 332 HA -0.00 0.07 0.53 -0.75 4.35 4.20 1oyyA1 LEU 332 HB2 -0.01 -0.02 -0.04 -0.04 1.64 1.53 1oyyA1 LEU 332 HB3 -0.00 0.03 0.11 -0.04 1.64 1.74 1oyyA1 LEU 332 HG -0.01 0.07 -0.08 -0.04 1.64 1.57 1oyyA1 LEU 332 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.86 1oyyA1 LEU 332 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.78 1oyyA1 PRO 333 HA -0.00 0.17 0.54 -0.51 4.44 4.64 1oyyA1 PRO 333 HB2 0.01 -0.01 0.16 -0.04 2.28 2.39 1oyyA1 PRO 333 HB3 0.01 0.02 0.15 -0.04 2.02 2.16 1oyyA1 PRO 333 HG2 0.00 -0.01 0.12 -0.04 2.03 2.10 1oyyA1 PRO 333 HG3 0.00 0.04 0.12 -0.04 2.03 2.15 1oyyA1 PRO 333 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 1oyyA1 PRO 333 HD3 -0.00 0.11 0.25 -0.04 3.65 3.97 1oyyA1 ALA 334 H -0.01 0.84 0.52 -0.55 8.40 9.21 1oyyA1 ALA 334 HA 0.04 0.23 0.85 -0.75 4.34 4.71 1oyyA1 ALA 334 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1oyyA1 GLU 335 H 0.09 0.53 0.38 -0.55 8.60 9.06 1oyyA1 GLU 335 HA -0.01 0.11 0.93 -0.75 4.29 4.57 1oyyA1 GLU 335 HB2 0.07 0.06 0.01 -0.04 2.09 2.18 1oyyA1 GLU 335 HB3 0.14 0.05 -0.03 -0.04 1.99 2.10 1oyyA1 GLU 335 HG2 0.24 -0.10 -0.38 -0.04 2.34 2.06 1oyyA1 GLU 335 HG3 0.11 0.08 -0.11 -0.04 2.34 2.38 1oyyA1 ALA 336 H 0.02 0.63 0.34 -0.55 8.40 8.84 1oyyA1 ALA 336 HA 0.18 0.30 1.04 -0.75 4.34 5.11 1oyyA1 ALA 336 HB3 0.14 -0.03 0.04 -0.04 1.41 1.53 1oyyA1 MET 337 H 0.20 0.55 0.37 -0.55 8.47 9.04 1oyyA1 MET 337 HA 0.05 0.23 0.92 -0.75 4.52 4.97 1oyyA1 MET 337 HB2 -0.20 0.05 -0.16 -0.04 2.15 1.80 1oyyA1 MET 337 HB3 -0.22 -0.01 0.09 -0.04 2.03 1.85 1oyyA1 MET 337 HG2 -0.71 -0.00 -0.19 -0.04 2.63 1.68 1oyyA1 MET 337 HG3 -0.30 -0.05 -0.59 -0.04 2.56 1.59 1oyyA1 MET 337 HE3 -0.05 0.01 -0.16 -0.04 2.10 1.87 1oyyA1 LEU 338 H 0.09 0.72 0.43 -0.55 8.37 9.06 1oyyA1 LEU 338 HA 0.34 0.16 0.94 -0.75 4.35 5.03 1oyyA1 LEU 338 HB2 0.38 -0.03 -0.00 -0.04 1.64 1.94 1oyyA1 LEU 338 HB3 0.14 0.04 0.16 -0.04 1.64 1.94 1oyyA1 LEU 338 HG 0.12 -0.03 -0.38 -0.04 1.64 1.31 1oyyA1 LEU 338 HD13 0.19 0.00 -0.14 -0.04 0.93 0.95 1oyyA1 LEU 338 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 1oyyA1 PHE 339 H 0.41 0.66 0.26 -0.55 8.34 9.11 1oyyA1 PHE 339 HA -0.01 0.20 0.93 -0.75 4.62 4.98 1oyyA1 PHE 339 HB2 -0.30 0.07 0.26 -0.04 3.15 3.14 1oyyA1 PHE 339 HB3 -0.25 -0.11 0.05 -0.04 3.06 2.71 1oyyA1 PHE 339 HD2 -0.02 -0.00 -0.09 -0.04 7.28 7.12 1oyyA1 PHE 339 HE2 -0.11 -0.01 -0.19 -0.04 7.38 7.04 1oyyA1 PHE 339 HZ -0.02 0.09 -0.18 -0.04 7.32 7.18 1oyyA1 TYR 340 H 0.10 0.70 0.29 -0.55 8.29 8.83 1oyyA1 TYR 340 HA -0.00 0.07 0.87 -0.75 4.56 4.75 1oyyA1 TYR 340 HB2 -0.02 0.04 -0.24 -0.04 3.06 2.81 1oyyA1 TYR 340 HB3 -0.05 0.09 -0.05 -0.04 2.98 2.93 1oyyA1 TYR 340 HD2 -0.01 0.04 -0.15 -0.04 7.15 6.98 1oyyA1 TYR 340 HE2 -0.00 0.02 -0.12 -0.04 6.85 6.70 1oyyA1 ASP 341 H -0.75 0.24 0.20 -0.55 8.40 7.55 1oyyA1 ASP 341 HA -0.29 0.26 0.84 -0.75 4.63 4.69 1oyyA1 ASP 341 HB2 -0.14 0.07 -0.08 -0.04 2.71 2.52 1oyyA1 ASP 341 HB3 -0.22 -0.12 0.12 -0.04 2.70 2.44 1oyyA1 PRO 342 HA -0.12 0.06 0.39 -0.51 4.44 4.26 1oyyA1 PRO 342 HB2 0.01 0.06 0.08 -0.04 2.28 2.39 1oyyA1 PRO 342 HB3 0.09 0.11 0.12 -0.04 2.02 2.30 1oyyA1 PRO 342 HG2 -0.03 0.01 0.13 -0.04 2.03 2.10 1oyyA1 PRO 342 HG3 0.03 0.15 0.09 -0.04 2.03 2.26 1oyyA1 PRO 342 HD2 -0.13 0.14 0.28 -0.04 3.68 3.93 1oyyA1 PRO 342 HD3 -0.04 0.23 0.12 -0.04 3.65 3.92 1oyyA1 ALA 343 H -0.10 0.15 -0.19 -0.55 8.40 7.71 1oyyA1 ALA 343 HA 0.01 0.09 0.41 -0.75 4.34 4.09 1oyyA1 ALA 343 HB3 -0.03 0.03 0.05 -0.04 1.41 1.41 1oyyA1 ASP 344 H -0.17 0.49 -0.10 -0.55 8.40 8.08 1oyyA1 ASP 344 HA 0.04 0.02 0.43 -0.75 4.63 4.36 1oyyA1 ASP 344 HB2 -0.03 0.05 0.07 -0.04 2.71 2.76 1oyyA1 ASP 344 HB3 0.06 -0.03 0.15 -0.04 2.70 2.84 1oyyA1 MET 345 H -0.02 0.28 -0.14 -0.55 8.47 8.05 1oyyA1 MET 345 HA 0.14 0.09 0.52 -0.75 4.52 4.51 1oyyA1 MET 345 HB2 0.18 0.07 0.10 -0.04 2.15 2.46 1oyyA1 MET 345 HB3 0.12 -0.01 0.00 -0.04 2.03 2.10 1oyyA1 MET 345 HG2 0.33 -0.06 -0.06 -0.04 2.63 2.81 1oyyA1 MET 345 HG3 0.29 0.02 0.00 -0.04 2.56 2.84 1oyyA1 MET 345 HE3 0.06 0.02 -0.07 -0.04 2.10 2.07 1oyyA1 ALA 346 H 0.08 0.36 -0.16 -0.55 8.40 8.13 1oyyA1 ALA 346 HA 0.08 0.05 0.43 -0.75 4.34 4.14 1oyyA1 ALA 346 HB3 0.08 0.02 0.10 -0.04 1.41 1.58 1oyyA1 TRP 347 H 0.29 0.41 -0.27 -0.55 7.97 7.85 1oyyA1 TRP 347 HA 0.01 0.03 0.30 -0.75 4.62 4.21 1oyyA1 TRP 347 HB2 0.01 0.03 0.17 -0.04 3.23 3.39 1oyyA1 TRP 347 HB3 0.01 0.13 0.30 -0.04 3.23 3.64 1oyyA1 TRP 347 HD1 0.03 0.01 0.05 -0.04 7.22 7.28 1oyyA1 TRP 347 HE1 0.03 -0.01 -0.00 -0.04 10.20 10.17 1oyyA1 TRP 347 HE3 0.01 0.00 0.03 -0.04 7.59 7.59 1oyyA1 TRP 347 HZ2 0.02 -0.00 -0.01 -0.04 7.44 7.41 1oyyA1 TRP 347 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 1oyyA1 TRP 347 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 1oyyA1 LEU 348 H 0.23 0.43 0.06 -0.55 8.37 8.55 1oyyA1 LEU 348 HA -0.19 -0.04 0.22 -0.75 4.35 3.59 1oyyA1 LEU 348 HB2 0.07 0.11 0.12 -0.04 1.64 1.90 1oyyA1 LEU 348 HB3 0.02 -0.02 0.04 -0.04 1.64 1.65 1oyyA1 LEU 348 HG 0.21 0.15 0.16 -0.04 1.64 2.11 1oyyA1 LEU 348 HD13 0.12 -0.00 -0.03 -0.04 0.93 0.98 1oyyA1 LEU 348 HD23 0.10 -0.03 0.03 -0.04 0.89 0.95 1oyyA1 ARG 349 H 0.03 0.43 -0.44 -0.55 8.46 7.92 1oyyA1 ARG 349 HA -0.01 -0.02 0.43 -0.75 4.34 3.99 1oyyA1 ARG 349 HB2 0.03 0.12 0.11 -0.04 1.90 2.13 1oyyA1 ARG 349 HB3 0.02 -0.07 -0.00 -0.04 1.80 1.71 1oyyA1 ARG 349 HG2 0.03 -0.07 -0.00 -0.04 1.67 1.59 1oyyA1 ARG 349 HG3 0.05 0.45 0.08 -0.04 1.67 2.21 1oyyA1 ARG 349 HD2 0.05 -0.02 -0.06 -0.04 3.22 3.16 1oyyA1 ARG 349 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 1oyyA1 ARG 350 H -0.05 0.59 0.01 -0.55 8.46 8.46 1oyyA1 ARG 350 HA -0.06 -0.03 0.48 -0.75 4.34 3.97 1oyyA1 ARG 350 HB2 0.00 0.06 0.19 -0.04 1.90 2.12 1oyyA1 ARG 350 HB3 -0.21 0.08 0.29 -0.04 1.80 1.92 1oyyA1 ARG 350 HG2 -0.14 -0.02 -0.07 -0.04 1.67 1.40 1oyyA1 ARG 350 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.60 1oyyA1 ARG 350 HD2 0.23 -0.05 -0.00 -0.04 3.22 3.36 1oyyA1 ARG 350 HD3 0.11 -0.03 -0.01 -0.04 3.22 3.24 1oyyA1 CYS 351 H -0.45 0.59 -0.09 -0.55 8.50 8.01 1oyyA1 CYS 351 HA -0.35 -0.02 0.20 -0.75 4.58 3.66 1oyyA1 CYS 351 HB2 -0.47 0.04 0.06 -0.04 2.97 2.56 1oyyA1 CYS 351 HB3 -0.27 -0.01 0.06 -0.04 2.97 2.70 1oyyA1 LEU 352 H -0.13 0.62 -0.14 -0.55 8.37 8.18 1oyyA1 LEU 352 HA -0.06 -0.06 0.02 -0.75 4.35 3.50 1oyyA1 LEU 352 HB2 -0.03 -0.06 0.07 -0.04 1.64 1.57 1oyyA1 LEU 352 HB3 -0.04 0.12 0.11 -0.04 1.64 1.79 1oyyA1 LEU 352 HG -0.01 0.03 -0.48 -0.04 1.64 1.14 1oyyA1 LEU 352 HD13 -0.00 -0.03 0.04 -0.04 0.93 0.89 1oyyA1 LEU 352 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 1oyyA1 GLU 353 H -0.06 0.61 -0.12 -0.55 8.60 8.49 1oyyA1 GLU 353 HA -0.01 0.01 0.62 -0.75 4.29 4.16 1oyyA1 GLU 353 HB2 -0.02 0.09 0.20 -0.04 2.09 2.32 1oyyA1 GLU 353 HB3 -0.01 -0.10 0.21 -0.04 1.99 2.05 1oyyA1 GLU 353 HG2 -0.01 0.18 0.10 -0.04 2.34 2.57 1oyyA1 GLU 353 HG3 0.01 -0.09 0.03 -0.04 2.34 2.24 1oyyA1 GLU 354 H -0.06 0.47 -0.32 -0.55 8.60 8.15 1oyyA1 GLU 354 HA -0.02 0.14 0.92 -0.75 4.29 4.57 1oyyA1 GLU 354 HB2 -0.03 -0.09 0.15 -0.04 2.09 2.09 1oyyA1 GLU 354 HB3 -0.04 -0.04 -0.05 -0.04 1.99 1.82 1oyyA1 GLU 354 HG2 -0.08 0.46 -0.01 -0.04 2.34 2.67 1oyyA1 GLU 354 HG3 -0.05 -0.10 -0.01 -0.04 2.34 2.13 1oyyA1 LYS 355 H -0.03 0.39 -0.17 -0.55 8.42 8.05 1oyyA1 LYS 355 HA -0.02 0.09 0.65 -0.75 4.32 4.28 1oyyA1 LYS 355 HB2 -0.02 0.12 0.08 -0.04 1.87 2.01 1oyyA1 LYS 355 HB3 -0.02 -0.04 0.10 -0.04 1.79 1.79 1oyyA1 LYS 355 HG2 -0.04 -0.01 0.01 -0.04 1.46 1.38 1oyyA1 LYS 355 HG3 -0.05 0.05 -0.09 -0.04 1.46 1.34 1oyyA1 LYS 355 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1oyyA1 LYS 355 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1oyyA1 LYS 355 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1oyyA1 LYS 355 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.82 1oyyA1 PRO 356 HA -0.01 -0.01 0.45 -0.51 4.44 4.37 1oyyA1 PRO 356 HB2 -0.01 0.05 0.04 -0.04 2.28 2.31 1oyyA1 PRO 356 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 1oyyA1 PRO 356 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 1oyyA1 PRO 356 HG3 -0.01 0.03 0.08 -0.04 2.03 2.10 1oyyA1 PRO 356 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 1oyyA1 PRO 356 HD3 -0.01 0.16 0.13 -0.04 3.65 3.89 1oyyA1 GLN 357 H -0.00 0.09 0.21 -0.55 8.47 8.22 1oyyA1 GLN 357 HA 0.01 0.05 0.39 -0.75 4.36 4.06 1oyyA1 GLN 357 HB2 0.00 -0.03 0.08 -0.04 2.15 2.17 1oyyA1 GLN 357 HB3 0.01 -0.07 0.08 -0.04 2.02 2.00 1oyyA1 GLN 357 HG2 0.00 0.14 0.16 -0.04 2.40 2.66 1oyyA1 GLN 357 HG3 0.01 -0.01 0.09 -0.04 2.39 2.43 1oyyA1 GLN 357 HE21 0.01 -0.04 0.06 -0.04 6.97 6.96 1oyyA1 GLN 357 HE22 0.01 0.02 0.07 -0.04 7.69 7.75 1oyyA1 GLY 358 H 0.02 0.16 0.22 -0.55 8.43 8.28 1oyyA1 GLY 358 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 1oyyA1 GLY 358 HA3 -0.01 0.21 0.87 -0.51 4.01 4.58 1oyyA1 GLN 359 H -0.03 0.22 0.17 -0.55 8.47 8.29 1oyyA1 GLN 359 HA -0.02 0.08 0.44 -0.75 4.36 4.11 1oyyA1 GLN 359 HB2 -0.06 0.05 0.19 -0.04 2.15 2.28 1oyyA1 GLN 359 HB3 -0.13 -0.02 0.16 -0.04 2.02 1.98 1oyyA1 GLN 359 HG2 -0.15 -0.02 0.06 -0.04 2.40 2.25 1oyyA1 GLN 359 HG3 -0.12 0.06 0.05 -0.04 2.39 2.33 1oyyA1 GLN 359 HE21 -0.42 0.02 -0.04 -0.04 6.97 6.49 1oyyA1 GLN 359 HE22 -0.23 -0.04 -0.01 -0.04 7.69 7.37 1oyyA1 LEU 360 H -0.08 0.15 -0.06 -0.55 8.37 7.83 1oyyA1 LEU 360 HA -0.12 0.08 0.36 -0.75 4.35 3.92 1oyyA1 LEU 360 HB2 -0.05 0.05 0.01 -0.04 1.64 1.61 1oyyA1 LEU 360 HB3 -0.05 0.06 -0.06 -0.04 1.64 1.55 1oyyA1 LEU 360 HG -0.13 -0.06 0.05 -0.04 1.64 1.46 1oyyA1 LEU 360 HD13 -0.06 0.02 -0.00 -0.04 0.93 0.85 1oyyA1 LEU 360 HD23 -0.19 0.01 0.00 -0.04 0.89 0.67 1oyyA1 GLN 361 H -0.01 0.14 -0.40 -0.55 8.47 7.65 1oyyA1 GLN 361 HA 0.01 0.10 0.45 -0.75 4.36 4.16 1oyyA1 GLN 361 HB2 -0.00 0.17 -0.10 -0.04 2.15 2.18 1oyyA1 GLN 361 HB3 0.01 -0.07 0.05 -0.04 2.02 1.97 1oyyA1 GLN 361 HG2 0.02 -0.09 -0.23 -0.04 2.40 2.06 1oyyA1 GLN 361 HG3 0.01 0.05 -0.03 -0.04 2.39 2.38 1oyyA1 GLN 361 HE21 -0.01 0.12 -0.10 -0.04 6.97 6.93 1oyyA1 GLN 361 HE22 -0.01 0.13 0.07 -0.04 7.69 7.84 1oyyA1 ASP 362 H 0.03 0.45 -0.08 -0.55 8.40 8.25 1oyyA1 ASP 362 HA 0.09 0.01 0.45 -0.75 4.63 4.42 1oyyA1 ASP 362 HB2 0.04 0.25 0.28 -0.04 2.71 3.24 1oyyA1 ASP 362 HB3 0.09 -0.05 0.06 -0.04 2.70 2.77 1oyyA1 ILE 363 H 0.01 0.56 -0.04 -0.55 8.25 8.22 1oyyA1 ILE 363 HA 0.13 -0.04 0.29 -0.75 4.18 3.80 1oyyA1 ILE 363 HB -0.06 0.08 0.15 -0.04 1.89 2.02 1oyyA1 ILE 363 HG12 0.28 -0.06 -0.00 -0.04 1.49 1.67 1oyyA1 ILE 363 HG13 -0.01 0.05 0.07 -0.04 1.21 1.27 1oyyA1 ILE 363 HG23 0.06 0.04 -0.03 -0.04 0.93 0.96 1oyyA1 ILE 363 HD13 -0.77 0.01 -0.16 -0.04 0.88 -0.08 1oyyA1 GLU 364 H 0.04 0.47 -0.33 -0.55 8.60 8.22 1oyyA1 GLU 364 HA 0.07 -0.03 0.41 -0.75 4.29 3.98 1oyyA1 GLU 364 HB2 0.02 0.23 0.19 -0.04 2.09 2.50 1oyyA1 GLU 364 HB3 0.03 0.06 -0.04 -0.04 1.99 2.00 1oyyA1 GLU 364 HG2 0.05 -0.06 0.08 -0.04 2.34 2.37 1oyyA1 GLU 364 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 1oyyA1 ARG 365 H 0.08 0.38 -0.12 -0.55 8.46 8.25 1oyyA1 ARG 365 HA 0.05 0.04 0.64 -0.75 4.34 4.32 1oyyA1 ARG 365 HB2 0.05 0.06 0.04 -0.04 1.90 2.01 1oyyA1 ARG 365 HB3 0.08 -0.03 0.17 -0.04 1.80 1.98 1oyyA1 ARG 365 HG2 0.06 -0.06 -0.08 -0.04 1.67 1.55 1oyyA1 ARG 365 HG3 0.04 0.00 0.03 -0.04 1.67 1.71 1oyyA1 ARG 365 HD2 0.08 -0.02 -0.02 -0.04 3.22 3.21 1oyyA1 ARG 365 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.17 1oyyA1 HIS 366 H 0.20 0.73 0.03 -0.55 8.41 8.83 1oyyA1 HIS 366 HA 0.05 -0.03 0.26 -0.75 4.63 4.16 1oyyA1 HIS 366 HB2 0.07 -0.02 0.06 -0.04 3.26 3.33 1oyyA1 HIS 366 HB3 0.08 0.16 0.17 -0.04 3.20 3.57 1oyyA1 HIS 366 HD2 0.08 0.04 -0.14 -0.04 6.97 6.91 1oyyA1 HIS 366 HE1 -0.02 0.15 -0.28 -0.04 7.75 7.56 1oyyA1 LYS 367 H 0.20 0.56 -0.17 -0.55 8.42 8.45 1oyyA1 LYS 367 HA 0.11 -0.08 0.21 -0.75 4.32 3.81 1oyyA1 LYS 367 HB2 0.13 0.20 0.20 -0.04 1.87 2.36 1oyyA1 LYS 367 HB3 0.11 -0.15 0.20 -0.04 1.79 1.90 1oyyA1 LYS 367 HG2 0.28 -0.11 0.04 -0.04 1.46 1.63 1oyyA1 LYS 367 HG3 0.28 0.14 0.08 -0.04 1.46 1.92 1oyyA1 LYS 367 HD2 0.18 0.13 -0.11 -0.04 1.69 1.86 1oyyA1 LYS 367 HD3 0.20 -0.20 -0.02 -0.04 1.68 1.61 1oyyA1 LYS 367 HE2 0.20 0.11 0.02 -0.04 2.99 3.28 1oyyA1 LYS 367 HE3 0.21 -0.07 -0.16 -0.04 2.99 2.94 1oyyA1 LEU 368 H 0.05 0.48 -0.24 -0.55 8.37 8.13 1oyyA1 LEU 368 HA 0.01 0.14 0.11 -0.75 4.35 3.87 1oyyA1 LEU 368 HB2 0.03 0.10 0.21 -0.04 1.64 1.94 1oyyA1 LEU 368 HB3 0.03 0.10 0.28 -0.04 1.64 2.01 1oyyA1 LEU 368 HG 0.03 -0.07 -0.12 -0.04 1.64 1.44 1oyyA1 LEU 368 HD13 0.04 -0.03 0.04 -0.04 0.93 0.95 1oyyA1 LEU 368 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1oyyA1 ASN 369 H 0.00 0.74 -0.03 -0.55 8.53 8.70 1oyyA1 ASN 369 HA 0.00 -0.04 0.19 -0.75 4.76 4.15 1oyyA1 ASN 369 HB2 -0.05 0.18 0.16 -0.04 2.88 3.13 1oyyA1 ASN 369 HB3 -0.03 -0.09 0.01 -0.04 2.79 2.65 1oyyA1 ASN 369 HD21 0.04 -0.04 -0.06 -0.04 7.03 6.93 1oyyA1 ASN 369 HD22 0.03 -0.03 -0.12 -0.04 7.74 7.59 1oyyA1 ALA 370 H -0.09 0.59 -0.15 -0.55 8.40 8.19 1oyyA1 ALA 370 HA -0.06 0.02 0.29 -0.75 4.34 3.83 1oyyA1 ALA 370 HB3 -0.10 0.01 0.09 -0.04 1.41 1.36 1oyyA1 MET 371 H -0.09 0.60 -0.20 -0.55 8.47 8.24 1oyyA1 MET 371 HA -0.22 -0.05 0.23 -0.75 4.52 3.72 1oyyA1 MET 371 HB2 -0.12 -0.18 -0.15 -0.04 2.15 1.67 1oyyA1 MET 371 HB3 -0.04 0.27 0.04 -0.04 2.03 2.26 1oyyA1 MET 371 HG2 -0.04 0.36 -0.25 -0.04 2.63 2.66 1oyyA1 MET 371 HG3 -0.07 -0.04 -0.25 -0.04 2.56 2.15 1oyyA1 MET 371 HE3 -0.46 -0.00 -0.04 -0.04 2.10 1.55 1oyyA1 GLY 372 H -0.03 0.65 -0.11 -0.55 8.43 8.39 1oyyA1 GLY 372 HA2 -0.02 -0.03 0.32 -0.51 4.01 3.77 1oyyA1 GLY 372 HA3 0.02 0.06 0.30 -0.51 4.01 3.88 1oyyA1 ALA 373 H -0.02 0.42 -0.28 -0.55 8.40 7.97 1oyyA1 ALA 373 HA 0.00 -0.02 0.01 -0.75 4.34 3.58 1oyyA1 ALA 373 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 1oyyA1 PHE 374 H 0.02 0.33 -0.40 -0.55 8.34 7.74 1oyyA1 PHE 374 HA -0.29 0.03 0.47 -0.75 4.62 4.07 1oyyA1 PHE 374 HB2 -0.33 -0.02 0.05 -0.04 3.15 2.81 1oyyA1 PHE 374 HB3 -0.32 0.13 0.14 -0.04 3.06 2.97 1oyyA1 PHE 374 HD2 -0.42 0.03 -0.07 -0.04 7.28 6.78 1oyyA1 PHE 374 HE2 -0.57 0.03 -0.03 -0.04 7.38 6.77 1oyyA1 PHE 374 HZ -0.19 -0.01 -0.06 -0.04 7.32 7.01 1oyyA1 ALA 375 H -0.16 0.41 -0.19 -0.55 8.40 7.92 1oyyA1 ALA 375 HA -0.54 0.01 0.33 -0.75 4.34 3.39 1oyyA1 ALA 375 HB3 -0.93 0.01 0.06 -0.04 1.41 0.51 1oyyA1 GLU 376 H -0.19 0.38 -0.23 -0.55 8.60 8.02 1oyyA1 GLU 376 HA -0.13 0.13 0.49 -0.75 4.29 4.02 1oyyA1 GLU 376 HB2 -0.03 -0.01 0.02 -0.04 2.09 2.02 1oyyA1 GLU 376 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.96 1oyyA1 GLU 376 HG2 -0.10 -0.07 -0.22 -0.04 2.34 1.91 1oyyA1 GLU 376 HG3 -0.06 0.28 -0.00 -0.04 2.34 2.52 1oyyA1 ALA 377 H -0.24 0.33 -0.75 -0.55 8.40 7.19 1oyyA1 ALA 377 HA 0.03 -0.03 0.24 -0.75 4.34 3.82 1oyyA1 ALA 377 HB3 -0.25 -0.03 0.12 -0.04 1.41 1.21 1oyyA1 GLN 378 H 0.04 0.10 0.12 -0.55 8.47 8.19 1oyyA1 GLN 378 HA -0.05 0.26 0.92 -0.75 4.36 4.74 1oyyA1 GLN 378 HB2 -0.02 -0.05 0.06 -0.04 2.15 2.09 1oyyA1 GLN 378 HB3 -0.03 -0.02 0.18 -0.04 2.02 2.11 1oyyA1 GLN 378 HG2 -0.04 0.09 -0.00 -0.04 2.40 2.41 1oyyA1 GLN 378 HG3 -0.04 0.11 -0.18 -0.04 2.39 2.24 1oyyA1 GLN 378 HE21 -0.05 0.20 0.04 -0.04 6.97 7.12 1oyyA1 GLN 378 HE22 -0.03 0.04 0.03 -0.04 7.69 7.68 1oyyA1 THR 379 H -0.03 0.14 -0.07 -0.55 8.28 7.77 1oyyA1 THR 379 HA -0.01 0.23 0.93 -0.75 4.39 4.79 1oyyA1 THR 379 HB 0.07 -0.01 -0.04 -0.04 4.32 4.31 1oyyA1 THR 379 HG23 0.03 0.04 -0.10 -0.04 1.22 1.15 1oyyA1 CYS 380 H -0.01 0.21 0.08 -0.55 8.50 8.24 1oyyA1 CYS 380 HA -0.02 -0.08 0.38 -0.75 4.58 4.10 1oyyA1 CYS 380 HB2 0.01 0.10 0.15 -0.04 2.97 3.19 1oyyA1 CYS 380 HB3 0.01 0.16 0.13 -0.04 2.97 3.22 1oyyA1 ARG 381 H -0.04 0.02 0.21 -0.55 8.46 8.10 1oyyA1 ARG 381 HA -0.17 0.20 0.41 -0.75 4.34 4.02 1oyyA1 ARG 381 HB2 0.08 -0.01 0.20 -0.04 1.90 2.12 1oyyA1 ARG 381 HB3 -0.10 0.07 0.12 -0.04 1.80 1.85 1oyyA1 ARG 381 HG2 -0.16 -0.04 0.14 -0.04 1.67 1.57 1oyyA1 ARG 381 HG3 -0.06 -0.04 0.11 -0.04 1.67 1.63 1oyyA1 ARG 381 HD2 -0.64 -0.01 -0.04 -0.04 3.22 2.49 1oyyA1 ARG 381 HD3 -0.76 0.14 0.04 -0.04 3.22 2.60 1oyyA1 ARG 382 H 0.08 -0.00 -0.11 -0.55 8.46 7.88 1oyyA1 ARG 382 HA 0.02 0.11 0.32 -0.75 4.34 4.04 1oyyA1 ARG 382 HB2 0.19 -0.01 0.08 -0.04 1.90 2.12 1oyyA1 ARG 382 HB3 0.10 -0.00 -0.04 -0.04 1.80 1.82 1oyyA1 ARG 382 HG2 0.14 -0.02 -0.06 -0.04 1.67 1.69 1oyyA1 ARG 382 HG3 0.25 0.04 0.03 -0.04 1.67 1.95 1oyyA1 ARG 382 HD2 0.12 0.01 -0.05 -0.04 3.22 3.26 1oyyA1 ARG 382 HD3 0.18 0.02 -0.08 -0.04 3.22 3.30 1oyyA1 LEU 383 H 0.02 0.05 -0.30 -0.55 8.37 7.60 1oyyA1 LEU 383 HA 0.04 0.07 0.48 -0.75 4.35 4.18 1oyyA1 LEU 383 HB2 0.01 0.03 0.09 -0.04 1.64 1.74 1oyyA1 LEU 383 HB3 0.03 0.27 0.15 -0.04 1.64 2.04 1oyyA1 LEU 383 HG 0.03 -0.24 -0.11 -0.04 1.64 1.28 1oyyA1 LEU 383 HD13 0.02 0.00 -0.21 -0.04 0.93 0.70 1oyyA1 LEU 383 HD23 0.04 0.12 -0.37 -0.04 0.89 0.64 1oyyA1 VAL 384 H -0.06 0.37 -0.17 -0.55 8.24 7.83 1oyyA1 VAL 384 HA -0.12 0.07 0.19 -0.75 4.13 3.52 1oyyA1 VAL 384 HB 0.08 0.10 0.10 -0.04 2.12 2.37 1oyyA1 VAL 384 HG13 -0.15 -0.03 -0.19 -0.04 0.97 0.56 1oyyA1 VAL 384 HG23 -0.70 0.04 -0.00 -0.04 0.95 0.24 1oyyA1 LEU 385 H -0.02 0.42 -0.06 -0.55 8.37 8.17 1oyyA1 LEU 385 HA -0.17 -0.03 0.59 -0.75 4.35 3.98 1oyyA1 LEU 385 HB2 -0.01 0.11 0.10 -0.04 1.64 1.81 1oyyA1 LEU 385 HB3 0.08 -0.03 -0.03 -0.04 1.64 1.63 1oyyA1 LEU 385 HG -0.15 0.12 0.04 -0.04 1.64 1.61 1oyyA1 LEU 385 HD13 -0.26 -0.00 -0.06 -0.04 0.93 0.58 1oyyA1 LEU 385 HD23 -0.43 -0.03 -0.03 -0.04 0.89 0.36 1oyyA1 LEU 386 H 0.05 0.64 -0.08 -0.55 8.37 8.43 1oyyA1 LEU 386 HA 0.09 -0.01 0.32 -0.75 4.35 4.00 1oyyA1 LEU 386 HB2 0.07 0.09 0.12 -0.04 1.64 1.88 1oyyA1 LEU 386 HB3 0.09 0.16 0.06 -0.04 1.64 1.91 1oyyA1 LEU 386 HG 0.12 -0.04 -0.02 -0.04 1.64 1.66 1oyyA1 LEU 386 HD13 0.20 -0.05 -0.18 -0.04 0.93 0.86 1oyyA1 LEU 386 HD23 0.10 0.15 -0.07 -0.04 0.89 1.03 1oyyA1 ASN 387 H 0.02 0.75 -0.13 -0.55 8.53 8.62 1oyyA1 ASN 387 HA 0.00 -0.05 0.21 -0.75 4.76 4.17 1oyyA1 ASN 387 HB2 0.04 0.20 0.09 -0.04 2.88 3.17 1oyyA1 ASN 387 HB3 0.02 -0.07 0.10 -0.04 2.79 2.79 1oyyA1 ASN 387 HD21 0.03 0.55 0.14 -0.04 7.03 7.72 1oyyA1 ASN 387 HD22 0.04 0.32 0.08 -0.04 7.74 8.14 1oyyA1 TYR 388 H -0.01 0.31 -0.48 -0.55 8.29 7.57 1oyyA1 TYR 388 HA -0.21 -0.01 0.03 -0.75 4.56 3.62 1oyyA1 TYR 388 HB2 -0.26 0.12 0.13 -0.04 3.06 3.01 1oyyA1 TYR 388 HB3 -0.54 0.15 0.22 -0.04 2.98 2.77 1oyyA1 TYR 388 HD2 -1.02 0.09 -0.07 -0.04 7.15 6.11 1oyyA1 TYR 388 HE2 -0.37 -0.06 -0.03 -0.04 6.85 6.36 1oyyA1 PHE 389 H -0.17 0.39 -0.27 -0.55 8.34 7.74 1oyyA1 PHE 389 HA -0.40 -0.09 0.43 -0.75 4.62 3.81 1oyyA1 PHE 389 HB2 -0.88 0.10 0.10 -0.04 3.15 2.44 1oyyA1 PHE 389 HB3 -1.18 0.02 0.05 -0.04 3.06 1.92 1oyyA1 PHE 389 HD2 -0.56 0.13 -0.16 -0.04 7.28 6.65 1oyyA1 PHE 389 HE2 -0.36 -0.08 -0.17 -0.04 7.38 6.73 1oyyA1 PHE 389 HZ -0.25 -0.10 -0.17 -0.04 7.32 6.77 1oyyA1 GLY 390 H -0.08 0.44 -0.58 -0.55 8.43 7.66 1oyyA1 GLY 390 HA2 -0.03 0.01 0.33 -0.51 4.01 3.80 1oyyA1 GLY 390 HA3 -0.01 0.07 0.87 -0.51 4.01 4.43 1oyyA1 GLU 391 H 0.05 0.50 -0.19 -0.55 8.60 8.42 1oyyA1 GLU 391 HA 0.08 0.11 0.65 -0.75 4.29 4.37 1oyyA1 GLU 391 HB2 0.24 0.04 -0.00 -0.04 2.09 2.33 1oyyA1 GLU 391 HB3 0.14 0.01 0.16 -0.04 1.99 2.26 1oyyA1 GLU 391 HG2 0.11 0.01 -0.05 -0.04 2.34 2.36 1oyyA1 GLU 391 HG3 0.11 0.08 0.01 -0.04 2.34 2.49 1oyyA1 GLY 392 H 0.03 0.24 -0.19 -0.55 8.43 7.96 1oyyA1 GLY 392 HA2 0.02 0.03 0.27 -0.51 4.01 3.82 1oyyA1 GLY 392 HA3 0.02 0.01 0.26 -0.51 4.01 3.79 1oyyA1 ARG 393 H 0.03 0.36 0.18 -0.55 8.46 8.48 1oyyA1 ARG 393 HA 0.03 0.06 0.73 -0.75 4.34 4.40 1oyyA1 ARG 393 HB2 0.05 0.07 -0.16 -0.04 1.90 1.81 1oyyA1 ARG 393 HB3 0.05 0.02 0.01 -0.04 1.80 1.84 1oyyA1 ARG 393 HG2 0.04 -0.01 -0.19 -0.04 1.67 1.46 1oyyA1 ARG 393 HG3 0.03 -0.09 0.12 -0.04 1.67 1.68 1oyyA1 ARG 393 HD2 0.06 -0.02 -0.09 -0.04 3.22 3.13 1oyyA1 ARG 393 HD3 0.04 0.04 -0.01 -0.04 3.22 3.25 1oyyA1 GLN 394 H 0.02 0.04 0.17 -0.55 8.47 8.16 1oyyA1 GLN 394 HA 0.02 0.26 0.95 -0.75 4.36 4.83 1oyyA1 GLN 394 HB2 0.01 -0.03 0.06 -0.04 2.15 2.14 1oyyA1 GLN 394 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 1oyyA1 GLN 394 HG2 0.01 -0.03 -0.03 -0.04 2.40 2.30 1oyyA1 GLN 394 HG3 0.01 0.28 -0.00 -0.04 2.39 2.63 1oyyA1 GLN 394 HE21 0.01 0.03 -0.11 -0.04 6.97 6.86 1oyyA1 GLN 394 HE22 0.01 0.00 -0.04 -0.04 7.69 7.62 1oyyA1 GLU 395 H 0.02 0.00 0.11 -0.55 8.60 8.19 1oyyA1 GLU 395 HA 0.01 0.14 0.63 -0.75 4.29 4.32 1oyyA1 GLU 395 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 1oyyA1 GLU 395 HB3 0.03 -0.07 0.15 -0.04 1.99 2.05 1oyyA1 GLU 395 HG2 0.03 -0.03 -0.10 -0.04 2.34 2.19 1oyyA1 GLU 395 HG3 0.02 0.24 -0.31 -0.04 2.34 2.26 1oyyA1 PRO 396 HA 0.03 -0.07 0.24 -0.51 4.44 4.13 1oyyA1 PRO 396 HB2 0.02 0.02 -0.02 -0.04 2.28 2.25 1oyyA1 PRO 396 HB3 0.01 -0.10 0.12 -0.04 2.02 2.02 1oyyA1 PRO 396 HG2 0.01 0.07 0.11 -0.04 2.03 2.17 1oyyA1 PRO 396 HG3 0.01 0.06 0.13 -0.04 2.03 2.18 1oyyA1 PRO 396 HD2 0.01 0.09 0.24 -0.04 3.68 3.98 1oyyA1 PRO 396 HD3 0.01 0.38 0.41 -0.04 3.65 4.41 1oyyA1 CYS 397 H 0.04 -0.09 0.17 -0.55 8.50 8.08 1oyyA1 CYS 397 HA 0.05 0.24 0.24 -0.75 4.58 4.35 1oyyA1 CYS 397 HB2 0.08 0.18 0.01 -0.04 2.97 3.21 1oyyA1 CYS 397 HB3 0.09 -0.01 0.05 -0.04 2.97 3.05 1oyyA1 GLY 398 H 0.03 -0.07 -0.09 -0.55 8.43 7.76 1oyyA1 GLY 398 HA2 0.02 0.03 0.21 -0.51 4.01 3.77 1oyyA1 GLY 398 HA3 0.02 0.22 0.34 -0.51 4.01 4.08 1oyyA1 ASN 399 H 0.06 -0.11 -0.37 -0.55 8.53 7.56 1oyyA1 ASN 399 HA 0.03 0.23 0.80 -0.75 4.76 5.07 1oyyA1 ASN 399 HB2 0.03 0.09 -0.29 -0.04 2.88 2.67 1oyyA1 ASN 399 HB3 0.05 -0.00 0.01 -0.04 2.79 2.80 1oyyA1 ASN 399 HD21 -0.00 0.00 -0.16 -0.04 7.03 6.83 1oyyA1 ASN 399 HD22 0.02 0.17 0.00 -0.04 7.74 7.89 1oyyA1 CYS 400 H 0.04 0.25 0.09 -0.55 8.50 8.33 1oyyA1 CYS 400 HA 0.10 0.34 0.65 -0.75 4.58 4.92 1oyyA1 CYS 400 HB2 0.14 0.20 0.38 -0.04 2.97 3.65 1oyyA1 CYS 400 HB3 0.17 0.06 0.09 -0.04 2.97 3.26 1oyyA1 ASP 401 H 0.03 0.56 0.39 -0.55 8.40 8.83 1oyyA1 ASP 401 HA 0.00 0.15 0.47 -0.75 4.63 4.50 1oyyA1 ASP 401 HB2 -0.03 0.10 0.16 -0.04 2.71 2.90 1oyyA1 ASP 401 HB3 -0.01 0.01 0.26 -0.04 2.70 2.93 1oyyA1 ILE 402 H -0.03 -0.04 -0.13 -0.55 8.25 7.50 1oyyA1 ILE 402 HA -0.04 0.26 0.22 -0.75 4.18 3.87 1oyyA1 ILE 402 HB -0.05 -0.27 -0.08 -0.04 1.89 1.45 1oyyA1 ILE 402 HG12 -0.07 0.14 -0.13 -0.04 1.49 1.38 1oyyA1 ILE 402 HG13 -0.09 -0.12 -0.12 -0.04 1.21 0.84 1oyyA1 ILE 402 HG23 -0.04 0.01 -0.45 -0.04 0.93 0.41 1oyyA1 ILE 402 HD13 -0.15 0.00 -0.23 -0.04 0.88 0.47 1oyyA1 CYS 403 H 0.00 -0.12 -0.25 -0.55 8.50 7.58 1oyyA1 CYS 403 HA 0.00 0.15 0.39 -0.75 4.58 4.37 1oyyA1 CYS 403 HB2 0.02 -0.06 -0.00 -0.04 2.97 2.89 1oyyA1 CYS 403 HB3 0.01 0.16 0.02 -0.04 2.97 3.12 1oyyA1 LEU 404 H 0.01 0.38 -0.20 -0.55 8.37 8.01 1oyyA1 LEU 404 HA 0.01 0.07 0.47 -0.75 4.35 4.13 1oyyA1 LEU 404 HB2 0.00 0.05 0.05 -0.04 1.64 1.70 1oyyA1 LEU 404 HB3 0.00 -0.02 0.05 -0.04 1.64 1.63 1oyyA1 LEU 404 HG 0.02 0.00 -0.01 -0.04 1.64 1.61 1oyyA1 LEU 404 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.74 1oyyA1 LEU 404 HD23 0.01 0.01 0.00 -0.04 0.89 0.88 1oyyA1 ASP 405 H -0.01 0.19 -0.71 -0.55 8.40 7.33 1oyyA1 ASP 405 HA -0.01 0.10 0.62 -0.75 4.63 4.59 1oyyA1 ASP 405 HB2 -0.01 -0.00 -0.26 -0.04 2.71 2.40 1oyyA1 ASP 405 HB3 -0.02 -0.01 0.09 -0.04 2.70 2.72 1oyyA1 PRO 406 HA -0.01 0.08 0.39 -0.51 4.44 4.39 1oyyA1 PRO 406 HB2 -0.01 -0.03 -0.09 -0.04 2.28 2.12 1oyyA1 PRO 406 HB3 -0.01 -0.05 0.07 -0.04 2.02 1.99 1oyyA1 PRO 406 HG2 -0.00 -0.05 0.04 -0.04 2.03 1.98 1oyyA1 PRO 406 HG3 -0.00 -0.01 0.11 -0.04 2.03 2.08 1oyyA1 PRO 406 HD2 -0.00 0.04 0.00 -0.04 3.68 3.67 1oyyA1 PRO 406 HD3 -0.00 0.36 -0.22 -0.04 3.65 3.75 1oyyA1 PRO 407 HA -0.02 0.06 0.63 -0.51 4.44 4.60 1oyyA1 PRO 407 HB2 -0.01 0.05 0.09 -0.04 2.28 2.37 1oyyA1 PRO 407 HB3 -0.02 0.01 0.17 -0.04 2.02 2.13 1oyyA1 PRO 407 HG2 -0.01 0.02 0.14 -0.04 2.03 2.13 1oyyA1 PRO 407 HG3 -0.03 0.01 0.13 -0.04 2.03 2.09 1oyyA1 PRO 407 HD2 -0.01 0.03 0.19 -0.04 3.68 3.84 1oyyA1 PRO 407 HD3 -0.02 0.12 0.16 -0.04 3.65 3.87 1oyyA1 LYS 408 H -0.01 0.09 0.17 -0.55 8.42 8.12 1oyyA1 LYS 408 HA 0.01 0.01 0.50 -0.75 4.32 4.07 1oyyA1 LYS 408 HB2 -0.01 0.01 0.18 -0.04 1.87 2.02 1oyyA1 LYS 408 HB3 -0.01 -0.05 0.13 -0.04 1.79 1.82 1oyyA1 LYS 408 HG2 0.01 0.11 -0.11 -0.04 1.46 1.43 1oyyA1 LYS 408 HG3 0.00 -0.00 0.08 -0.04 1.46 1.50 1oyyA1 LYS 408 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.68 1oyyA1 LYS 408 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1oyyA1 LYS 408 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.92 1oyyA1 LYS 408 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 1oyyA1 GLN 409 H 0.02 0.08 0.22 -0.55 8.47 8.25 1oyyA1 GLN 409 HA 0.06 0.35 0.77 -0.75 4.36 4.78 1oyyA1 GLN 409 HB2 0.01 -0.06 0.05 -0.04 2.15 2.11 1oyyA1 GLN 409 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 1oyyA1 GLN 409 HG2 0.00 0.13 -0.03 -0.04 2.40 2.46 1oyyA1 GLN 409 HG3 -0.00 -0.05 -0.05 -0.04 2.39 2.24 1oyyA1 GLN 409 HE21 -0.01 -0.12 -0.15 -0.04 6.97 6.65 1oyyA1 GLN 409 HE22 0.00 0.89 -0.12 -0.04 7.69 8.41 1oyyA1 TYR 410 H 0.02 0.51 0.33 -0.55 8.29 8.60 1oyyA1 TYR 410 HA -0.02 0.14 0.66 -0.75 4.56 4.59 1oyyA1 TYR 410 HB2 -0.02 -0.04 0.14 -0.04 3.06 3.10 1oyyA1 TYR 410 HB3 -0.02 0.06 -0.11 -0.04 2.98 2.86 1oyyA1 TYR 410 HD2 -0.03 0.05 -0.19 -0.04 7.15 6.94 1oyyA1 TYR 410 HE2 -0.07 0.07 -0.09 -0.04 6.85 6.73 1oyyA1 ASP 411 H 0.06 0.16 0.14 -0.55 8.40 8.22 1oyyA1 ASP 411 HA -0.16 0.14 0.77 -0.75 4.63 4.62 1oyyA1 ASP 411 HB2 -0.03 0.06 0.13 -0.04 2.71 2.82 1oyyA1 ASP 411 HB3 -0.00 0.02 0.25 -0.04 2.70 2.93 1oyyA1 GLY 412 H -0.34 0.82 0.48 -0.55 8.43 8.84 1oyyA1 GLY 412 HA2 -0.51 0.13 0.78 -0.51 4.01 3.90 1oyyA1 GLY 412 HA3 -0.45 0.06 0.31 -0.51 4.01 3.42 1oyyA1 SER 413 H -0.10 0.11 -0.11 -0.55 8.46 7.81 1oyyA1 SER 413 HA -0.03 0.11 0.25 -0.75 4.49 4.06 1oyyA1 SER 413 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 1oyyA1 SER 413 HB3 -0.01 0.18 0.00 -0.04 3.93 4.07 1oyyA1 THR 414 H 0.02 0.10 -0.15 -0.55 8.28 7.70 1oyyA1 THR 414 HA 0.06 0.11 0.50 -0.75 4.39 4.30 1oyyA1 THR 414 HB 0.09 -0.00 0.09 -0.04 4.32 4.46 1oyyA1 THR 414 HG23 0.10 0.02 -0.01 -0.04 1.22 1.29 1oyyA1 ASP 415 H 0.09 0.11 -0.29 -0.55 8.40 7.76 1oyyA1 ASP 415 HA 0.43 0.04 -0.02 -0.75 4.63 4.32 1oyyA1 ASP 415 HB2 0.08 0.07 0.14 -0.04 2.71 2.95 1oyyA1 ASP 415 HB3 0.06 -0.03 -0.01 -0.04 2.70 2.68 1oyyA1 ALA 416 H 0.06 0.62 -0.18 -0.55 8.40 8.35 1oyyA1 ALA 416 HA 0.11 -0.04 0.28 -0.75 4.34 3.93 1oyyA1 ALA 416 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40 1oyyA1 GLN 417 H 0.07 0.57 -0.12 -0.55 8.47 8.44 1oyyA1 GLN 417 HA 0.03 -0.00 0.14 -0.75 4.36 3.77 1oyyA1 GLN 417 HB2 0.03 -0.02 0.05 -0.04 2.15 2.17 1oyyA1 GLN 417 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 1oyyA1 GLN 417 HG2 0.02 0.05 0.01 -0.04 2.40 2.44 1oyyA1 GLN 417 HG3 0.04 0.21 0.21 -0.04 2.39 2.82 1oyyA1 GLN 417 HE21 0.02 -0.03 -0.07 -0.04 6.97 6.85 1oyyA1 GLN 417 HE22 0.02 -0.06 -0.17 -0.04 7.69 7.44 1oyyA1 ILE 418 H 0.11 0.52 -0.16 -0.55 8.25 8.17 1oyyA1 ILE 418 HA -0.02 0.00 0.19 -0.75 4.18 3.60 1oyyA1 ILE 418 HB 0.19 0.17 0.12 -0.04 1.89 2.33 1oyyA1 ILE 418 HG12 -0.00 -0.02 -0.00 -0.04 1.49 1.42 1oyyA1 ILE 418 HG13 0.09 0.06 0.03 -0.04 1.21 1.35 1oyyA1 ILE 418 HG23 -0.39 -0.02 -0.13 -0.04 0.93 0.35 1oyyA1 ILE 418 HD13 0.14 -0.01 -0.10 -0.04 0.88 0.87 1oyyA1 ALA 419 H 0.14 0.48 -0.25 -0.55 8.40 8.22 1oyyA1 ALA 419 HA -0.04 -0.04 0.19 -0.75 4.34 3.70 1oyyA1 ALA 419 HB3 0.19 0.00 0.05 -0.04 1.41 1.62 1oyyA1 LEU 420 H 0.04 0.80 -0.01 -0.55 8.37 8.65 1oyyA1 LEU 420 HA 0.01 -0.06 0.16 -0.75 4.35 3.70 1oyyA1 LEU 420 HB2 0.02 0.13 0.16 -0.04 1.64 1.91 1oyyA1 LEU 420 HB3 0.01 -0.07 0.05 -0.04 1.64 1.59 1oyyA1 LEU 420 HG 0.03 0.07 0.07 -0.04 1.64 1.78 1oyyA1 LEU 420 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 1oyyA1 LEU 420 HD23 0.01 -0.04 -0.03 -0.04 0.89 0.79 1oyyA1 SER 421 H -0.00 0.98 -0.10 -0.55 8.46 8.79 1oyyA1 SER 421 HA -0.01 -0.05 0.40 -0.75 4.49 4.07 1oyyA1 SER 421 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.97 1oyyA1 SER 421 HB3 -0.01 0.22 0.12 -0.04 3.93 4.21 1oyyA1 THR 422 H -0.05 0.58 -0.10 -0.55 8.28 8.16 1oyyA1 THR 422 HA -0.08 -0.05 0.18 -0.75 4.39 3.69 1oyyA1 THR 422 HB -0.08 0.09 0.17 -0.04 4.32 4.45 1oyyA1 THR 422 HG23 -0.13 -0.02 -0.07 -0.04 1.22 0.96 1oyyA1 ILE 423 H -0.02 0.56 -0.00 -0.55 8.25 8.24 1oyyA1 ILE 423 HA 0.02 -0.07 0.32 -0.75 4.18 3.70 1oyyA1 ILE 423 HB 0.00 0.16 0.03 -0.04 1.89 2.03 1oyyA1 ILE 423 HG12 0.03 -0.07 -0.01 -0.04 1.49 1.40 1oyyA1 ILE 423 HG13 0.01 -0.01 0.05 -0.04 1.21 1.21 1oyyA1 ILE 423 HG23 0.01 0.00 -0.39 -0.04 0.93 0.52 1oyyA1 ILE 423 HD13 0.01 0.00 -0.19 -0.04 0.88 0.67 1oyyA1 GLY 424 H -0.01 0.62 -0.11 -0.55 8.43 8.38 1oyyA1 GLY 424 HA2 -0.00 -0.01 0.58 -0.51 4.01 4.07 1oyyA1 GLY 424 HA3 -0.01 0.07 0.32 -0.51 4.01 3.89 1oyyA1 ARG 425 H -0.03 0.74 -0.02 -0.55 8.46 8.60 1oyyA1 ARG 425 HA -0.01 -0.01 0.25 -0.75 4.34 3.82 1oyyA1 ARG 425 HB2 -0.07 0.11 0.21 -0.04 1.90 2.11 1oyyA1 ARG 425 HB3 -0.06 -0.10 0.03 -0.04 1.80 1.63 1oyyA1 ARG 425 HG2 -0.02 0.07 0.10 -0.04 1.67 1.78 1oyyA1 ARG 425 HG3 -0.03 -0.13 -0.03 -0.04 1.67 1.44 1oyyA1 ARG 425 HD2 -0.01 -0.05 0.05 -0.04 3.22 3.17 1oyyA1 ARG 425 HD3 -0.00 0.02 0.06 -0.04 3.22 3.25 1oyyA1 VAL 426 H -0.05 0.54 -0.14 -0.55 8.24 8.04 1oyyA1 VAL 426 HA -0.10 0.16 0.65 -0.75 4.13 4.09 1oyyA1 VAL 426 HB 0.02 -0.08 0.13 -0.04 2.12 2.15 1oyyA1 VAL 426 HG13 -0.82 0.01 -0.06 -0.04 0.97 0.06 1oyyA1 VAL 426 HG23 0.10 0.01 -0.03 -0.04 0.95 0.99 1oyyA1 ASN 427 H 0.02 0.60 -0.49 -0.55 8.53 8.11 1oyyA1 ASN 427 HA 0.01 0.08 0.35 -0.75 4.76 4.46 1oyyA1 ASN 427 HB2 0.05 0.18 -0.00 -0.04 2.88 3.07 1oyyA1 ASN 427 HB3 0.00 -0.08 0.22 -0.04 2.79 2.89 1oyyA1 ASN 427 HD21 0.05 -0.02 -0.02 -0.04 7.03 7.00 1oyyA1 ASN 427 HD22 0.08 -0.02 -0.09 -0.04 7.74 7.66 1oyyA1 GLN 428 H 0.03 0.47 -0.08 -0.55 8.47 8.34 1oyyA1 GLN 428 HA 0.01 0.06 0.30 -0.75 4.36 3.98 1oyyA1 GLN 428 HB2 -0.03 0.09 -0.04 -0.04 2.15 2.13 1oyyA1 GLN 428 HB3 -0.02 0.00 0.24 -0.04 2.02 2.20 1oyyA1 GLN 428 HG2 -0.00 0.05 -0.14 -0.04 2.40 2.27 1oyyA1 GLN 428 HG3 -0.01 -0.02 -0.19 -0.04 2.39 2.13 1oyyA1 GLN 428 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1oyyA1 GLN 428 HE22 -0.01 0.06 -0.01 -0.04 7.69 7.68 1oyyA1 ARG 429 H -0.02 0.20 -0.49 -0.55 8.46 7.59 1oyyA1 ARG 429 HA -0.22 0.21 0.72 -0.75 4.34 4.30 1oyyA1 ARG 429 HB2 -0.98 0.01 -0.12 -0.04 1.90 0.77 1oyyA1 ARG 429 HB3 -0.65 -0.09 0.09 -0.04 1.80 1.11 1oyyA1 ARG 429 HG2 -0.14 0.28 -0.12 -0.04 1.67 1.66 1oyyA1 ARG 429 HG3 -0.20 -0.01 0.01 -0.04 1.67 1.43 1oyyA1 ARG 429 HD2 -0.20 -0.08 0.02 -0.04 3.22 2.92 1oyyA1 ARG 429 HD3 -0.17 -0.01 0.00 -0.04 3.22 3.01 1oyyA1 PHE 430 H 0.09 0.15 -0.08 -0.55 8.34 7.94 1oyyA1 PHE 430 HA -0.09 0.25 1.06 -0.75 4.62 5.09 1oyyA1 PHE 430 HB2 0.02 0.00 -0.00 -0.04 3.15 3.13 1oyyA1 PHE 430 HB3 -0.03 -0.11 -0.09 -0.04 3.06 2.80 1oyyA1 PHE 430 HD2 -0.38 -0.07 -0.03 -0.04 7.28 6.75 1oyyA1 PHE 430 HE2 -0.42 0.10 -0.00 -0.04 7.38 7.02 1oyyA1 PHE 430 HZ -1.20 0.02 -0.04 -0.04 7.32 6.07 1oyyA1 GLY 431 H 0.12 0.15 0.07 -0.55 8.43 8.22 1oyyA1 GLY 431 HA2 0.09 0.30 0.23 -0.51 4.01 4.12 1oyyA1 GLY 431 HA3 0.11 0.00 0.30 -0.51 4.01 3.92 1oyyA1 MET 432 H 0.09 0.20 0.13 -0.55 8.47 8.35 1oyyA1 MET 432 HA 0.07 0.13 0.28 -0.75 4.52 4.23 1oyyA1 MET 432 HB2 0.04 0.09 0.08 -0.04 2.15 2.32 1oyyA1 MET 432 HB3 0.06 -0.03 0.16 -0.04 2.03 2.18 1oyyA1 MET 432 HG2 0.03 0.03 -0.05 -0.04 2.63 2.60 1oyyA1 MET 432 HG3 0.04 -0.04 -0.36 -0.04 2.56 2.16 1oyyA1 MET 432 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.00 1oyyA1 GLY 433 H 0.12 0.11 -0.07 -0.55 8.43 8.05 1oyyA1 GLY 433 HA2 0.16 0.08 0.27 -0.51 4.01 4.01 1oyyA1 GLY 433 HA3 0.15 0.08 0.26 -0.51 4.01 3.99 1oyyA1 TYR 434 H 0.25 0.13 -0.27 -0.55 8.29 7.85 1oyyA1 TYR 434 HA 0.03 0.01 0.28 -0.75 4.56 4.13 1oyyA1 TYR 434 HB2 0.11 -0.03 0.02 -0.04 3.06 3.12 1oyyA1 TYR 434 HB3 0.12 0.12 -0.05 -0.04 2.98 3.12 1oyyA1 TYR 434 HD2 -0.15 0.01 -0.18 -0.04 7.15 6.79 1oyyA1 TYR 434 HE2 -0.30 -0.03 -0.12 -0.04 6.85 6.36 1oyyA1 VAL 435 H 0.16 0.48 -0.30 -0.55 8.24 8.04 1oyyA1 VAL 435 HA -0.03 0.03 0.35 -0.75 4.13 3.72 1oyyA1 VAL 435 HB 0.05 0.14 0.13 -0.04 2.12 2.39 1oyyA1 VAL 435 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 1oyyA1 VAL 435 HG23 0.14 0.06 -0.04 -0.04 0.95 1.06 1oyyA1 VAL 436 H 0.00 0.46 -0.20 -0.55 8.24 7.95 1oyyA1 VAL 436 HA -0.13 0.02 0.24 -0.75 4.13 3.50 1oyyA1 VAL 436 HB 0.01 0.05 0.10 -0.04 2.12 2.23 1oyyA1 VAL 436 HG13 -0.16 -0.01 -0.07 -0.04 0.97 0.69 1oyyA1 VAL 436 HG23 -0.02 0.06 -0.10 -0.04 0.95 0.85 1oyyA1 GLU 437 H -0.05 0.57 -0.13 -0.55 8.60 8.44 1oyyA1 GLU 437 HA -0.05 0.01 0.38 -0.75 4.29 3.87 1oyyA1 GLU 437 HB2 -0.22 0.12 0.09 -0.04 2.09 2.03 1oyyA1 GLU 437 HB3 -0.10 -0.09 -0.06 -0.04 1.99 1.71 1oyyA1 GLU 437 HG2 0.02 0.16 -0.08 -0.04 2.34 2.39 1oyyA1 GLU 437 HG3 -0.01 -0.07 -0.07 -0.04 2.34 2.15 1oyyA1 VAL 438 H -0.28 0.61 -0.14 -0.55 8.24 7.88 1oyyA1 VAL 438 HA -0.02 0.01 0.54 -0.75 4.13 3.90 1oyyA1 VAL 438 HB -0.22 0.20 0.19 -0.04 2.12 2.24 1oyyA1 VAL 438 HG13 -0.08 0.00 -0.10 -0.04 0.97 0.74 1oyyA1 VAL 438 HG23 -0.48 0.01 -0.01 -0.04 0.95 0.43 1oyyA1 ILE 439 H -0.26 0.67 -0.08 -0.55 8.25 8.03 1oyyA1 ILE 439 HA -0.39 0.08 0.21 -0.75 4.18 3.33 1oyyA1 ILE 439 HB -0.54 0.06 0.09 -0.04 1.89 1.46 1oyyA1 ILE 439 HG12 -0.54 0.01 -0.13 -0.04 1.49 0.79 1oyyA1 ILE 439 HG13 -0.31 0.00 -0.08 -0.04 1.21 0.78 1oyyA1 ILE 439 HG23 -1.82 -0.01 -0.15 -0.04 0.93 -1.08 1oyyA1 ILE 439 HD13 -0.33 -0.02 -0.15 -0.04 0.88 0.34 1oyyA1 ARG 440 H -0.27 0.52 -0.22 -0.55 8.46 7.93 1oyyA1 ARG 440 HA -0.22 0.03 0.35 -0.75 4.34 3.74 1oyyA1 ARG 440 HB2 -0.08 -0.07 0.07 -0.04 1.90 1.78 1oyyA1 ARG 440 HB3 -0.05 0.02 0.06 -0.04 1.80 1.80 1oyyA1 ARG 440 HG2 -0.10 0.05 -0.31 -0.04 1.67 1.28 1oyyA1 ARG 440 HG3 -0.07 0.13 -0.05 -0.04 1.67 1.63 1oyyA1 ARG 440 HD2 0.34 -0.10 -0.41 -0.04 3.22 3.01 1oyyA1 ARG 440 HD3 0.18 -0.15 -0.08 -0.04 3.22 3.13 1oyyA1 GLY 441 H -0.42 0.41 -0.43 -0.55 8.43 7.45 1oyyA1 GLY 441 HA2 -1.66 0.00 0.29 -0.51 4.01 2.12 1oyyA1 GLY 441 HA3 -0.78 0.06 0.65 -0.51 4.01 3.43 1oyyA1 ALA 442 H -0.16 0.31 -0.07 -0.55 8.40 7.94 1oyyA1 ALA 442 HA -0.04 0.06 0.37 -0.75 4.34 3.97 1oyyA1 ALA 442 HB3 -0.02 -0.04 -0.06 -0.04 1.41 1.25 1oyyA1 ASN 443 H 0.02 0.14 0.05 -0.55 8.53 8.19 1oyyA1 ASN 443 HA 0.09 0.17 0.68 -0.75 4.76 4.94 1oyyA1 ASN 443 HB2 0.02 -0.04 0.21 -0.04 2.88 3.02 1oyyA1 ASN 443 HB3 0.03 -0.01 0.07 -0.04 2.79 2.83 1oyyA1 ASN 443 HD21 0.02 0.05 0.00 -0.04 7.03 7.05 1oyyA1 ASN 443 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 1oyyA1 ASN 444 H 0.06 0.40 -0.08 -0.55 8.53 8.36 1oyyA1 ASN 444 HA 0.02 0.11 0.77 -0.75 4.76 4.92 1oyyA1 ASN 444 HB2 0.02 0.07 -0.32 -0.04 2.88 2.60 1oyyA1 ASN 444 HB3 0.01 0.02 -0.05 -0.04 2.79 2.73 1oyyA1 ASN 444 HD21 0.08 0.01 -0.03 -0.04 7.03 7.05 1oyyA1 ASN 444 HD22 0.02 0.06 -0.08 -0.04 7.74 7.70 1oyyA1 GLN 445 H 0.02 0.23 0.08 -0.55 8.47 8.26 1oyyA1 GLN 445 HA -0.01 0.14 0.44 -0.75 4.36 4.17 1oyyA1 GLN 445 HB2 0.00 0.08 0.12 -0.04 2.15 2.31 1oyyA1 GLN 445 HB3 0.01 -0.07 0.12 -0.04 2.02 2.04 1oyyA1 GLN 445 HG2 -0.01 0.05 -0.01 -0.04 2.40 2.38 1oyyA1 GLN 445 HG3 -0.03 0.00 -0.15 -0.04 2.39 2.17 1oyyA1 GLN 445 HE21 -0.03 0.06 -0.01 -0.04 6.97 6.95 1oyyA1 GLN 445 HE22 -0.04 -0.04 -0.01 -0.04 7.69 7.56 1oyyA1 ARG 446 H 0.05 0.11 -0.09 -0.55 8.46 7.97 1oyyA1 ARG 446 HA -0.01 0.12 0.42 -0.75 4.34 4.12 1oyyA1 ARG 446 HB2 0.11 0.04 0.11 -0.04 1.90 2.12 1oyyA1 ARG 446 HB3 0.21 -0.07 0.09 -0.04 1.80 1.99 1oyyA1 ARG 446 HG2 0.56 0.03 -0.08 -0.04 1.67 2.14 1oyyA1 ARG 446 HG3 0.24 0.05 0.04 -0.04 1.67 1.96 1oyyA1 ARG 446 HD2 0.20 -0.01 0.01 -0.04 3.22 3.38 1oyyA1 ARG 446 HD3 0.41 -0.03 -0.02 -0.04 3.22 3.54 1oyyA1 ILE 447 H 0.09 0.05 -0.32 -0.55 8.25 7.52 1oyyA1 ILE 447 HA 0.18 0.02 0.06 -0.75 4.18 3.68 1oyyA1 ILE 447 HB 0.00 0.17 -0.00 -0.04 1.89 2.02 1oyyA1 ILE 447 HG12 -0.36 0.02 -0.07 -0.04 1.49 1.03 1oyyA1 ILE 447 HG13 -0.11 -0.13 -0.04 -0.04 1.21 0.89 1oyyA1 ILE 447 HG23 -0.06 0.01 -0.25 -0.04 0.93 0.59 1oyyA1 ILE 447 HD13 -0.12 0.02 -0.19 -0.04 0.88 0.55 1oyyA1 ARG 448 H -0.02 0.35 -0.28 -0.55 8.46 7.95 1oyyA1 ARG 448 HA -0.10 -0.03 0.66 -0.75 4.34 4.12 1oyyA1 ARG 448 HB2 -0.04 0.04 0.18 -0.04 1.90 2.04 1oyyA1 ARG 448 HB3 -0.06 0.01 0.03 -0.04 1.80 1.74 1oyyA1 ARG 448 HG2 -0.06 0.02 -0.00 -0.04 1.67 1.59 1oyyA1 ARG 448 HG3 -0.08 -0.02 -0.00 -0.04 1.67 1.52 1oyyA1 ARG 448 HD2 -0.01 -0.00 -0.29 -0.04 3.22 2.87 1oyyA1 ARG 448 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1oyyA1 ASP 449 H -0.07 0.89 0.12 -0.55 8.40 8.80 1oyyA1 ASP 449 HA -0.11 0.02 0.35 -0.75 4.63 4.13 1oyyA1 ASP 449 HB2 -0.21 0.02 0.27 -0.04 2.71 2.75 1oyyA1 ASP 449 HB3 -0.27 -0.02 0.12 -0.04 2.70 2.48 1oyyA1 TYR 450 H -0.07 0.48 -0.08 -0.55 8.29 8.06 1oyyA1 TYR 450 HA -0.13 0.11 0.17 -0.75 4.56 3.96 1oyyA1 TYR 450 HB2 -0.54 -0.06 -0.01 -0.04 3.06 2.41 1oyyA1 TYR 450 HB3 -0.58 0.04 0.11 -0.04 2.98 2.51 1oyyA1 TYR 450 HD2 -0.01 -0.00 -0.07 -0.04 7.15 7.03 1oyyA1 TYR 450 HE2 0.06 -0.03 -0.02 -0.04 6.85 6.82 1oyyA1 GLY 451 H -0.09 0.45 -0.62 -0.55 8.43 7.63 1oyyA1 GLY 451 HA2 -0.08 0.01 0.33 -0.51 4.01 3.76 1oyyA1 GLY 451 HA3 -0.05 0.08 0.43 -0.51 4.01 3.96 1oyyA1 HIS 452 H -0.11 0.58 -0.01 -0.55 8.41 8.32 1oyyA1 HIS 452 HA -0.04 0.18 0.13 -0.75 4.63 4.15 1oyyA1 HIS 452 HB2 -0.06 -0.05 0.06 -0.04 3.26 3.18 1oyyA1 HIS 452 HB3 -0.05 -0.04 0.08 -0.04 3.20 3.14 1oyyA1 HIS 452 HD2 0.01 0.05 -0.17 -0.04 6.97 6.81 1oyyA1 HIS 452 HE1 -0.53 -0.00 -0.02 -0.04 7.75 7.16 1oyyA1 ASP 453 H -0.22 0.19 -0.19 -0.55 8.40 7.63 1oyyA1 ASP 453 HA -1.69 0.08 0.32 -0.75 4.63 2.59 1oyyA1 ASP 453 HB2 -0.70 0.06 0.02 -0.04 2.71 2.04 1oyyA1 ASP 453 HB3 -0.59 -0.06 -0.04 -0.04 2.70 1.97 1oyyA1 LYS 454 H -0.12 0.24 -0.54 -0.55 8.42 7.45 1oyyA1 LYS 454 HA -0.07 0.08 0.63 -0.75 4.32 4.21 1oyyA1 LYS 454 HB2 -0.02 0.25 0.13 -0.04 1.87 2.18 1oyyA1 LYS 454 HB3 -0.02 -0.06 0.10 -0.04 1.79 1.77 1oyyA1 LYS 454 HG2 -0.07 -0.10 -0.02 -0.04 1.46 1.23 1oyyA1 LYS 454 HG3 -0.03 -0.00 0.05 -0.04 1.46 1.44 1oyyA1 LYS 454 HD2 -0.04 -0.03 0.00 -0.04 1.69 1.59 1oyyA1 LYS 454 HD3 -0.03 0.00 0.04 -0.04 1.68 1.65 1oyyA1 LYS 454 HE2 -0.06 0.11 -0.07 -0.04 2.99 2.93 1oyyA1 LYS 454 HE3 -0.08 -0.06 -0.14 -0.04 2.99 2.66 1oyyA1 LEU 455 H -0.02 0.37 -0.27 -0.55 8.37 7.90 1oyyA1 LEU 455 HA 0.01 0.05 0.29 -0.75 4.35 3.95 1oyyA1 LEU 455 HB2 0.03 -0.00 0.03 -0.04 1.64 1.66 1oyyA1 LEU 455 HB3 0.00 -0.19 0.04 -0.04 1.64 1.45 1oyyA1 LEU 455 HG 0.08 0.07 0.13 -0.04 1.64 1.87 1oyyA1 LEU 455 HD13 -0.11 -0.00 -0.03 -0.04 0.93 0.75 1oyyA1 LEU 455 HD23 0.03 0.01 0.01 -0.04 0.89 0.91 1oyyA1 LYS 456 H 0.01 0.11 0.18 -0.55 8.42 8.16 1oyyA1 LYS 456 HA 0.02 0.18 0.39 -0.75 4.32 4.16 1oyyA1 LYS 456 HB2 0.01 0.04 0.11 -0.04 1.87 1.98 1oyyA1 LYS 456 HB3 0.00 -0.05 0.13 -0.04 1.79 1.83 1oyyA1 LYS 456 HG2 -0.00 0.01 -0.24 -0.04 1.46 1.18 1oyyA1 LYS 456 HG3 0.00 0.02 0.06 -0.04 1.46 1.50 1oyyA1 LYS 456 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1oyyA1 LYS 456 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1oyyA1 LYS 456 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1oyyA1 LYS 456 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.90 1oyyA1 VAL 457 H -0.01 0.03 -0.18 -0.55 8.24 7.53 1oyyA1 VAL 457 HA -0.05 0.12 0.60 -0.75 4.13 4.05 1oyyA1 VAL 457 HB -0.13 -0.04 -0.06 -0.04 2.12 1.86 1oyyA1 VAL 457 HG13 -0.06 -0.00 -0.05 -0.04 0.97 0.82 1oyyA1 VAL 457 HG23 -0.06 -0.01 -0.10 -0.04 0.95 0.73 1oyyA1 TYR 458 H 0.09 0.24 -0.39 -0.55 8.29 7.67 1oyyA1 TYR 458 HA -0.13 0.08 0.27 -0.75 4.56 4.02 1oyyA1 TYR 458 HB2 -0.06 0.05 0.11 -0.04 3.06 3.12 1oyyA1 TYR 458 HB3 -0.05 0.26 0.14 -0.04 2.98 3.29 1oyyA1 TYR 458 HD2 -0.07 -0.01 -0.03 -0.04 7.15 7.00 1oyyA1 TYR 458 HE2 -0.06 -0.04 -0.06 -0.04 6.85 6.65 1oyyA1 GLY 459 H -0.37 0.43 0.20 -0.55 8.43 8.14 1oyyA1 GLY 459 HA2 -0.35 -0.02 -0.20 -0.51 4.01 2.93 1oyyA1 GLY 459 HA3 -0.34 0.09 0.50 -0.51 4.01 3.75 1oyyA1 MET 460 H -0.16 0.66 -0.21 -0.55 8.47 8.21 1oyyA1 MET 460 HA -0.05 0.03 0.23 -0.75 4.52 3.97 1oyyA1 MET 460 HB2 -0.13 0.09 0.07 -0.04 2.15 2.13 1oyyA1 MET 460 HB3 -0.05 -0.11 -0.01 -0.04 2.03 1.82 1oyyA1 MET 460 HG2 -0.02 -0.08 0.03 -0.04 2.63 2.51 1oyyA1 MET 460 HG3 -0.04 0.22 -0.02 -0.04 2.56 2.68 1oyyA1 MET 460 HE3 0.01 -0.03 -0.00 -0.04 2.10 2.03 1oyyA1 GLY 461 H -0.30 0.64 -0.24 -0.55 8.43 7.99 1oyyA1 GLY 461 HA2 0.30 0.11 0.70 -0.51 4.01 4.61 1oyyA1 GLY 461 HA3 -0.59 -0.08 0.25 -0.51 4.01 3.08 1oyyA1 ARG 462 H -0.07 0.58 -0.07 -0.55 8.46 8.35 1oyyA1 ARG 462 HA -0.01 -0.00 0.27 -0.75 4.34 3.84 1oyyA1 ARG 462 HB2 -0.11 0.20 0.21 -0.04 1.90 2.15 1oyyA1 ARG 462 HB3 -0.04 -0.02 0.15 -0.04 1.80 1.84 1oyyA1 ARG 462 HG2 -0.02 -0.07 -0.16 -0.04 1.67 1.39 1oyyA1 ARG 462 HG3 -0.05 0.00 0.11 -0.04 1.67 1.69 1oyyA1 ARG 462 HD2 -0.04 -0.08 0.01 -0.04 3.22 3.07 1oyyA1 ARG 462 HD3 -0.07 0.08 0.06 -0.04 3.22 3.26 1oyyA1 ASP 463 H 0.06 0.10 -0.36 -0.55 8.40 7.65 1oyyA1 ASP 463 HA 0.01 0.08 0.32 -0.75 4.63 4.29 1oyyA1 ASP 463 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.69 1oyyA1 ASP 463 HB3 0.00 0.00 0.04 -0.04 2.70 2.70 1oyyA1 LYS 464 H 0.19 0.44 -0.27 -0.55 8.42 8.23 1oyyA1 LYS 464 HA -0.15 0.10 0.81 -0.75 4.32 4.32 1oyyA1 LYS 464 HB2 -0.23 0.09 0.04 -0.04 1.87 1.73 1oyyA1 LYS 464 HB3 -0.85 -0.13 0.08 -0.04 1.79 0.85 1oyyA1 LYS 464 HG2 -0.78 -0.03 0.04 -0.04 1.46 0.65 1oyyA1 LYS 464 HG3 -0.30 0.05 -0.17 -0.04 1.46 1.00 1oyyA1 LYS 464 HD2 -0.35 0.04 -0.04 -0.04 1.69 1.30 1oyyA1 LYS 464 HD3 -1.75 -0.04 -0.03 -0.04 1.68 -0.18 1oyyA1 LYS 464 HE2 -0.32 0.02 -0.03 -0.04 2.99 2.61 1oyyA1 LYS 464 HE3 -0.14 0.02 -0.04 -0.04 2.99 2.79 1oyyA1 SER 465 H -0.07 0.06 0.12 -0.55 8.46 8.02 1oyyA1 SER 465 HA 0.11 0.28 0.49 -0.75 4.49 4.62 1oyyA1 SER 465 HB2 0.08 -0.05 0.10 -0.04 3.95 4.03 1oyyA1 SER 465 HB3 0.03 0.15 0.07 -0.04 3.93 4.14 1oyyA1 HIS 466 H 0.23 0.22 0.14 -0.55 8.41 8.46 1oyyA1 HIS 466 HA 0.19 0.11 0.32 -0.75 4.63 4.49 1oyyA1 HIS 466 HB2 0.06 0.10 0.13 -0.04 3.26 3.52 1oyyA1 HIS 466 HB3 0.06 -0.03 0.15 -0.04 3.20 3.33 1oyyA1 HIS 466 HD2 0.04 0.05 -0.06 -0.04 6.97 6.96 1oyyA1 HIS 466 HE1 0.05 0.00 -0.08 -0.04 7.75 7.68 1oyyA1 GLU 467 H 0.15 0.09 -0.18 -0.55 8.60 8.11 1oyyA1 GLU 467 HA 0.04 0.06 0.20 -0.75 4.29 3.84 1oyyA1 GLU 467 HB2 0.03 0.07 0.07 -0.04 2.09 2.22 1oyyA1 GLU 467 HB3 0.09 -0.01 0.07 -0.04 1.99 2.10 1oyyA1 GLU 467 HG2 0.04 -0.09 -0.02 -0.04 2.34 2.23 1oyyA1 GLU 467 HG3 -0.00 0.12 -0.23 -0.04 2.34 2.19 1oyyA1 HIS 468 H 0.06 0.07 -0.32 -0.55 8.41 7.66 1oyyA1 HIS 468 HA -0.20 0.05 0.39 -0.75 4.63 4.12 1oyyA1 HIS 468 HB2 -0.23 -0.07 0.11 -0.04 3.26 3.03 1oyyA1 HIS 468 HB3 -0.40 0.22 0.12 -0.04 3.20 3.10 1oyyA1 HIS 468 HD2 -1.95 0.04 -0.38 -0.04 6.97 4.64 1oyyA1 HIS 468 HE1 -0.47 0.03 0.00 -0.04 7.75 7.27 1oyyA1 TRP 469 H 0.06 0.53 -0.14 -0.55 7.97 7.87 1oyyA1 TRP 469 HA 0.03 0.00 0.43 -0.75 4.62 4.33 1oyyA1 TRP 469 HB2 -0.09 0.06 0.04 -0.04 3.23 3.20 1oyyA1 TRP 469 HB3 -0.05 -0.06 -0.02 -0.04 3.23 3.07 1oyyA1 TRP 469 HD1 -0.00 0.07 -0.35 -0.04 7.22 6.89 1oyyA1 TRP 469 HE1 -0.07 0.45 0.05 -0.04 10.20 10.59 1oyyA1 TRP 469 HE3 0.04 -0.08 -0.01 -0.04 7.59 7.50 1oyyA1 TRP 469 HZ2 -0.03 0.06 0.06 -0.04 7.44 7.48 1oyyA1 TRP 469 HZ3 0.06 0.19 0.04 -0.04 7.13 7.37 1oyyA1 TRP 469 HH2 0.05 0.01 -0.03 -0.04 7.19 7.17 1oyyA1 VAL 470 H -0.04 0.72 -0.08 -0.55 8.24 8.28 1oyyA1 VAL 470 HA -0.03 -0.03 0.36 -0.75 4.13 3.67 1oyyA1 VAL 470 HB -0.04 0.08 0.09 -0.04 2.12 2.21 1oyyA1 VAL 470 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 1oyyA1 VAL 470 HG23 -0.15 0.02 -0.07 -0.04 0.95 0.71 1oyyA1 SER 471 H -0.10 0.65 -0.09 -0.55 8.46 8.38 1oyyA1 SER 471 HA -0.09 -0.01 0.50 -0.75 4.49 4.13 1oyyA1 SER 471 HB2 -0.12 0.02 0.14 -0.04 3.95 3.96 1oyyA1 SER 471 HB3 -0.24 0.12 0.21 -0.04 3.93 3.97 1oyyA1 VAL 472 H -0.20 0.66 -0.05 -0.55 8.24 8.10 1oyyA1 VAL 472 HA -0.09 -0.00 0.26 -0.75 4.13 3.54 1oyyA1 VAL 472 HB 0.07 0.09 0.16 -0.04 2.12 2.39 1oyyA1 VAL 472 HG13 0.14 -0.01 -0.25 -0.04 0.97 0.81 1oyyA1 VAL 472 HG23 -0.45 0.08 0.02 -0.04 0.95 0.56 1oyyA1 ILE 473 H 0.05 0.52 -0.10 -0.55 8.25 8.17 1oyyA1 ILE 473 HA 0.02 0.01 0.45 -0.75 4.18 3.90 1oyyA1 ILE 473 HB 0.02 0.12 0.14 -0.04 1.89 2.13 1oyyA1 ILE 473 HG12 0.07 -0.03 0.00 -0.04 1.49 1.49 1oyyA1 ILE 473 HG13 0.15 0.03 0.06 -0.04 1.21 1.41 1oyyA1 ILE 473 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1oyyA1 ILE 473 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 1oyyA1 ARG 474 H -0.08 0.57 -0.21 -0.55 8.46 8.19 1oyyA1 ARG 474 HA -0.24 -0.07 0.29 -0.75 4.34 3.56 1oyyA1 ARG 474 HB2 -0.15 -0.08 0.06 -0.04 1.90 1.68 1oyyA1 ARG 474 HB3 -0.12 0.23 0.20 -0.04 1.80 2.07 1oyyA1 ARG 474 HG2 -0.16 0.02 -0.06 -0.04 1.67 1.42 1oyyA1 ARG 474 HG3 -0.52 -0.06 -0.04 -0.04 1.67 1.00 1oyyA1 ARG 474 HD2 -0.05 0.04 -0.09 -0.04 3.22 3.08 1oyyA1 ARG 474 HD3 -0.01 0.06 -0.07 -0.04 3.22 3.17 1oyyA1 GLN 475 H -0.10 0.77 -0.17 -0.55 8.47 8.43 1oyyA1 GLN 475 HA -0.04 -0.06 0.29 -0.75 4.36 3.81 1oyyA1 GLN 475 HB2 -0.05 0.16 0.16 -0.04 2.15 2.37 1oyyA1 GLN 475 HB3 -0.03 -0.05 0.08 -0.04 2.02 1.98 1oyyA1 GLN 475 HG2 -0.01 -0.10 -0.07 -0.04 2.40 2.18 1oyyA1 GLN 475 HG3 -0.06 0.12 -0.02 -0.04 2.39 2.39 1oyyA1 GLN 475 HE21 -0.04 0.40 -0.06 -0.04 6.97 7.23 1oyyA1 GLN 475 HE22 -0.09 -0.09 -0.19 -0.04 7.69 7.28 1oyyA1 LEU 476 H -0.05 0.50 -0.23 -0.55 8.37 8.04 1oyyA1 LEU 476 HA -0.01 -0.02 0.13 -0.75 4.35 3.70 1oyyA1 LEU 476 HB2 -0.01 0.12 0.16 -0.04 1.64 1.87 1oyyA1 LEU 476 HB3 -0.00 -0.08 -0.09 -0.04 1.64 1.43 1oyyA1 LEU 476 HG 0.00 0.27 -0.00 -0.04 1.64 1.86 1oyyA1 LEU 476 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 1oyyA1 LEU 476 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.73 1oyyA1 ILE 477 H -0.09 0.61 -0.02 -0.55 8.25 8.20 1oyyA1 ILE 477 HA -0.01 0.34 0.56 -0.75 4.18 4.32 1oyyA1 ILE 477 HB -0.18 0.07 0.13 -0.04 1.89 1.86 1oyyA1 ILE 477 HG12 -0.03 -0.09 -0.26 -0.04 1.49 1.07 1oyyA1 ILE 477 HG13 -0.04 -0.04 -0.13 -0.04 1.21 0.97 1oyyA1 ILE 477 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 1oyyA1 ILE 477 HD13 -0.07 -0.01 -0.24 -0.04 0.88 0.51 1oyyA1 HIS 478 H -0.19 0.81 -0.01 -0.55 8.41 8.48 1oyyA1 HIS 478 HA -0.01 -0.01 0.15 -0.75 4.63 4.01 1oyyA1 HIS 478 HB2 -0.02 0.08 0.08 -0.04 3.26 3.35 1oyyA1 HIS 478 HB3 -0.02 -0.11 -0.01 -0.04 3.20 3.02 1oyyA1 HIS 478 HD2 -0.06 -0.19 -0.05 -0.04 6.97 6.62 1oyyA1 HIS 478 HE1 -0.03 -0.05 -0.15 -0.04 7.75 7.47 1oyyA1 LEU 479 H 0.04 0.31 -0.48 -0.55 8.37 7.70 1oyyA1 LEU 479 HA 0.04 0.10 0.63 -0.75 4.35 4.36 1oyyA1 LEU 479 HB2 0.01 -0.01 0.00 -0.04 1.64 1.60 1oyyA1 LEU 479 HB3 0.01 -0.07 0.10 -0.04 1.64 1.64 1oyyA1 LEU 479 HG 0.03 0.02 -0.04 -0.04 1.64 1.61 1oyyA1 LEU 479 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.75 1oyyA1 LEU 479 HD23 0.01 -0.02 0.07 -0.04 0.89 0.91 1oyyA1 GLY 480 H 0.03 0.59 -0.09 -0.55 8.43 8.41 1oyyA1 GLY 480 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1oyyA1 GLY 480 HA3 0.02 0.04 0.37 -0.51 4.01 3.93 1oyyA1 LEU 481 H 0.01 0.43 -0.09 -0.55 8.37 8.17 1oyyA1 LEU 481 HA 0.00 0.05 0.76 -0.75 4.35 4.41 1oyyA1 LEU 481 HB2 0.00 0.02 -0.08 -0.04 1.64 1.54 1oyyA1 LEU 481 HB3 0.00 -0.09 -0.00 -0.04 1.64 1.51 1oyyA1 LEU 481 HG 0.00 -0.04 -0.50 -0.04 1.64 1.06 1oyyA1 LEU 481 HD13 0.00 -0.00 -0.29 -0.04 0.93 0.60 1oyyA1 LEU 481 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 1oyyA1 VAL 482 H -0.00 0.39 -0.14 -0.55 8.24 7.94 1oyyA1 VAL 482 HA -0.01 0.32 0.72 -0.75 4.13 4.41 1oyyA1 VAL 482 HB -0.01 -0.12 -0.24 -0.04 2.12 1.71 1oyyA1 VAL 482 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 1oyyA1 VAL 482 HG23 0.00 -0.02 -0.17 -0.04 0.95 0.72 1oyyA1 THR 483 H -0.02 0.60 0.13 -0.55 8.28 8.44 1oyyA1 THR 483 HA -0.02 0.21 0.77 -0.75 4.39 4.61 1oyyA1 THR 483 HB -0.05 -0.03 -0.10 -0.04 4.32 4.09 1oyyA1 THR 483 HG23 -0.04 0.02 -0.13 -0.04 1.22 1.03 1oyyA1 GLN 484 H 0.01 0.20 0.06 -0.55 8.47 8.19 1oyyA1 GLN 484 HA 0.03 0.36 0.75 -0.75 4.36 4.74 1oyyA1 GLN 484 HB2 0.09 -0.05 0.08 -0.04 2.15 2.22 1oyyA1 GLN 484 HB3 0.19 -0.03 -0.20 -0.04 2.02 1.94 1oyyA1 GLN 484 HG2 0.03 0.10 -0.15 -0.04 2.40 2.34 1oyyA1 GLN 484 HG3 0.00 -0.03 -0.26 -0.04 2.39 2.06 1oyyA1 GLN 484 HE21 -0.09 -0.01 -0.07 -0.04 6.97 6.76 1oyyA1 GLN 484 HE22 -0.03 0.00 -0.05 -0.04 7.69 7.57 1oyyA1 ASN 485 H -0.01 0.95 -0.11 -0.55 8.53 8.82 1oyyA1 ASN 485 HA -0.12 0.05 0.42 -0.75 4.76 4.35 1oyyA1 ASN 485 HB2 -0.09 0.21 -0.04 -0.04 2.88 2.92 1oyyA1 ASN 485 HB3 -0.11 -0.03 0.04 -0.04 2.79 2.65 1oyyA1 ASN 485 HD21 -0.16 0.02 -0.08 -0.04 7.03 6.77 1oyyA1 ASN 485 HD22 -0.11 0.15 -0.07 -0.04 7.74 7.67 1oyyA1 ILE 486 H -0.31 0.24 0.21 -0.55 8.25 7.84 1oyyA1 ILE 486 HA -0.67 0.03 0.21 -0.75 4.18 2.99 1oyyA1 ILE 486 HB -0.58 0.07 0.16 -0.04 1.89 1.49 1oyyA1 ILE 486 HG12 0.02 -0.01 0.01 -0.04 1.49 1.47 1oyyA1 ILE 486 HG13 -0.89 -0.02 0.06 -0.04 1.21 0.32 1oyyA1 ILE 486 HG23 -0.40 0.01 -0.03 -0.04 0.93 0.47 1oyyA1 ILE 486 HD13 0.13 0.04 0.07 -0.04 0.88 1.08 1oyyA1 ALA 487 H -0.58 0.08 -0.12 -0.55 8.40 7.25 1oyyA1 ALA 487 HA -0.94 0.18 0.68 -0.75 4.34 3.51 1oyyA1 ALA 487 HB3 -0.86 0.02 0.08 -0.04 1.41 0.61 1oyyA1 GLN 488 H -0.24 0.28 -0.58 -0.55 8.47 7.39 1oyyA1 GLN 488 HA -0.13 0.29 1.05 -0.75 4.36 4.82 1oyyA1 GLN 488 HB2 -0.11 -0.05 0.06 -0.04 2.15 2.00 1oyyA1 GLN 488 HB3 -0.08 0.06 0.24 -0.04 2.02 2.21 1oyyA1 GLN 488 HG2 -0.10 0.06 0.01 -0.04 2.40 2.34 1oyyA1 GLN 488 HG3 -0.14 -0.10 -0.19 -0.04 2.39 1.92 1oyyA1 GLN 488 HE21 -0.11 0.12 0.02 -0.04 6.97 6.96 1oyyA1 GLN 488 HE22 -0.11 -0.03 0.08 -0.04 7.69 7.59 1oyyA1 HIS 489 H -0.28 0.24 -0.25 -0.55 8.41 7.58 1oyyA1 HIS 489 HA 0.02 0.02 0.25 -0.75 4.63 4.16 1oyyA1 HIS 489 HB2 -0.05 0.23 -0.63 -0.04 3.26 2.77 1oyyA1 HIS 489 HB3 -0.01 -0.05 0.12 -0.04 3.20 3.22 1oyyA1 HIS 489 HD2 -0.03 0.06 -0.10 -0.04 6.97 6.85 1oyyA1 HIS 489 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.69 1oyyA1 SER 490 H -0.06 0.31 -0.21 -0.55 8.46 7.94 1oyyA1 SER 490 HA 0.12 -0.08 -0.21 -0.75 4.49 3.56 1oyyA1 SER 490 HB2 0.16 0.24 -0.19 -0.04 3.95 4.12 1oyyA1 SER 490 HB3 0.18 -0.07 0.07 -0.04 3.93 4.07 1oyyA1 ALA 491 H -0.01 0.34 -0.39 -0.55 8.40 7.79 1oyyA1 ALA 491 HA 0.01 -0.12 -0.15 -0.75 4.34 3.34 1oyyA1 ALA 491 HB3 -0.07 0.10 -0.02 -0.04 1.41 1.38 1oyyA1 LEU 492 H 0.04 0.35 -0.04 -0.55 8.37 8.18 1oyyA1 LEU 492 HA 0.02 0.16 0.59 -0.75 4.35 4.36 1oyyA1 LEU 492 HB2 0.04 -0.01 0.14 -0.04 1.64 1.77 1oyyA1 LEU 492 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 1oyyA1 LEU 492 HG 0.06 0.02 -0.02 -0.04 1.64 1.66 1oyyA1 LEU 492 HD13 0.04 -0.03 -0.05 -0.04 0.93 0.86 1oyyA1 LEU 492 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 1oyyA1 GLN 493 H -0.01 0.87 0.38 -0.55 8.47 9.16 1oyyA1 GLN 493 HA -0.01 0.14 -0.04 -0.75 4.36 3.69 1oyyA1 GLN 493 HB2 -0.04 -0.10 0.04 -0.04 2.15 2.01 1oyyA1 GLN 493 HB3 -0.03 -0.02 0.17 -0.04 2.02 2.10 1oyyA1 GLN 493 HG2 -0.03 0.41 0.06 -0.04 2.40 2.79 1oyyA1 GLN 493 HG3 -0.04 0.01 -0.42 -0.04 2.39 1.90 1oyyA1 GLN 493 HE21 -0.08 -0.13 0.02 -0.04 6.97 6.74 1oyyA1 GLN 493 HE22 -0.06 0.82 0.20 -0.04 7.69 8.60 1oyyA1 LEU 494 H -0.02 0.15 0.07 -0.55 8.37 8.03 1oyyA1 LEU 494 HA -0.01 0.21 0.70 -0.75 4.35 4.50 1oyyA1 LEU 494 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 1oyyA1 LEU 494 HB3 -0.01 0.07 0.08 -0.04 1.64 1.74 1oyyA1 LEU 494 HG -0.00 -0.04 -0.14 -0.04 1.64 1.41 1oyyA1 LEU 494 HD13 -0.00 0.03 -0.00 -0.04 0.93 0.91 1oyyA1 LEU 494 HD23 0.00 0.03 -0.01 -0.04 0.89 0.86 1oyyA1 THR 495 H -0.01 0.33 0.11 -0.55 8.28 8.17 1oyyA1 THR 495 HA -0.01 0.28 0.95 -0.75 4.39 4.85 1oyyA1 THR 495 HB -0.01 -0.09 0.12 -0.04 4.32 4.30 1oyyA1 THR 495 HG23 -0.01 0.03 -0.32 -0.04 1.22 0.87 1oyyA1 GLU 496 H -0.01 0.19 0.12 -0.55 8.60 8.36 1oyyA1 GLU 496 HA -0.00 0.09 0.18 -0.75 4.29 3.80 1oyyA1 GLU 496 HB2 -0.00 0.01 0.13 -0.04 2.09 2.19 1oyyA1 GLU 496 HB3 -0.00 0.04 0.03 -0.04 1.99 2.01 1oyyA1 GLU 496 HG2 -0.00 -0.01 0.08 -0.04 2.34 2.37 1oyyA1 GLU 496 HG3 -0.00 0.05 0.04 -0.04 2.34 2.38 1oyyA1 ALA 497 H 0.00 0.14 -0.12 -0.55 8.40 7.87 1oyyA1 ALA 497 HA 0.00 0.07 0.41 -0.75 4.34 4.07 1oyyA1 ALA 497 HB3 0.00 0.06 -0.02 -0.04 1.41 1.41 1oyyA1 ALA 498 H -0.00 0.36 -0.31 -0.55 8.40 7.90 1oyyA1 ALA 498 HA 0.00 0.03 0.58 -0.75 4.34 4.20 1oyyA1 ALA 498 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 1oyyA1 ARG 499 H -0.00 0.41 -0.17 -0.55 8.46 8.15 1oyyA1 ARG 499 HA 0.00 -0.01 0.43 -0.75 4.34 4.00 1oyyA1 ARG 499 HB2 -0.00 0.07 0.16 -0.04 1.90 2.08 1oyyA1 ARG 499 HB3 0.00 0.05 0.08 -0.04 1.80 1.88 1oyyA1 ARG 499 HG2 0.00 -0.02 -0.23 -0.04 1.67 1.37 1oyyA1 ARG 499 HG3 -0.00 -0.04 0.01 -0.04 1.67 1.60 1oyyA1 ARG 499 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1oyyA1 ARG 499 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1oyyA1 PRO 500 HA 0.00 0.05 0.45 -0.51 4.44 4.43 1oyyA1 PRO 500 HB2 -0.00 0.04 -0.14 -0.04 2.28 2.14 1oyyA1 PRO 500 HB3 -0.00 0.04 -0.00 -0.04 2.02 2.02 1oyyA1 PRO 500 HG2 -0.00 0.10 -0.01 -0.04 2.03 2.08 1oyyA1 PRO 500 HG3 0.00 0.03 -0.00 -0.04 2.03 2.02 1oyyA1 PRO 500 HD2 0.00 0.32 -0.25 -0.04 3.68 3.71 1oyyA1 PRO 500 HD3 0.00 0.11 0.04 -0.04 3.65 3.76 1oyyA1 VAL 501 H -0.00 0.34 -0.24 -0.55 8.24 7.78 1oyyA1 VAL 501 HA -0.00 0.26 0.52 -0.75 4.13 4.15 1oyyA1 VAL 501 HB 0.00 0.08 0.10 -0.04 2.12 2.26 1oyyA1 VAL 501 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.74 1oyyA1 VAL 501 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 1oyyA1 LEU 502 H 0.00 0.56 -0.01 -0.55 8.37 8.38 1oyyA1 LEU 502 HA 0.01 -0.01 0.34 -0.75 4.35 3.94 1oyyA1 LEU 502 HB2 0.00 -0.04 0.03 -0.04 1.64 1.60 1oyyA1 LEU 502 HB3 0.00 0.10 0.09 -0.04 1.64 1.78 1oyyA1 LEU 502 HG 0.00 0.02 -0.06 -0.04 1.64 1.56 1oyyA1 LEU 502 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.80 1oyyA1 LEU 502 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 1oyyA1 ARG 503 H 0.00 0.40 -0.26 -0.55 8.46 8.05 1oyyA1 ARG 503 HA 0.00 0.10 0.47 -0.75 4.34 4.16 1oyyA1 ARG 503 HB2 0.00 0.01 0.06 -0.04 1.90 1.94 1oyyA1 ARG 503 HB3 0.00 -0.04 0.00 -0.04 1.80 1.73 1oyyA1 ARG 503 HG2 0.00 -0.01 0.01 -0.04 1.67 1.62 1oyyA1 ARG 503 HG3 0.00 0.02 -0.04 -0.04 1.67 1.61 1oyyA1 ARG 503 HD2 0.00 -0.01 -0.12 -0.04 3.22 3.05 1oyyA1 ARG 503 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.12 1oyyA1 GLY 504 H 0.00 0.33 -0.55 -0.55 8.43 7.66 1oyyA1 GLY 504 HA2 0.00 0.04 0.27 -0.51 4.01 3.81 1oyyA1 GLY 504 HA3 0.00 0.05 0.32 -0.51 4.01 3.88 1oyyA1 GLU 505 H 0.00 0.13 -0.30 -0.55 8.60 7.89 1oyyA1 GLU 505 HA 0.00 0.05 0.35 -0.75 4.29 3.93 1oyyA1 GLU 505 HB2 0.00 -0.02 0.01 -0.04 2.09 2.04 1oyyA1 GLU 505 HB3 0.00 -0.05 0.04 -0.04 1.99 1.94 1oyyA1 GLU 505 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 1oyyA1 GLU 505 HG3 0.00 0.00 -0.12 -0.04 2.34 2.19 1oyyA1 SER 506 H -0.00 0.38 -0.18 -0.55 8.46 8.11 1oyyA1 SER 506 HA -0.00 0.15 0.67 -0.75 4.49 4.56 1oyyA1 SER 506 HB2 -0.01 0.01 -0.30 -0.04 3.95 3.61 1oyyA1 SER 506 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 1oyyA1 SER 507 H -0.01 0.11 0.09 -0.55 8.46 8.11 1oyyA1 SER 507 HA -0.02 0.06 0.36 -0.75 4.49 4.14 1oyyA1 SER 507 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 1oyyA1 SER 507 HB3 -0.03 -0.04 -0.02 -0.04 3.93 3.80 1oyyA1 LEU 508 H -0.06 0.05 0.16 -0.55 8.37 7.97 1oyyA1 LEU 508 HA -0.05 0.19 0.67 -0.75 4.35 4.41 1oyyA1 LEU 508 HB2 -0.03 0.16 -0.26 -0.04 1.64 1.47 1oyyA1 LEU 508 HB3 -0.06 -0.13 -0.11 -0.04 1.64 1.30 1oyyA1 LEU 508 HG -0.07 -0.00 -0.32 -0.04 1.64 1.21 1oyyA1 LEU 508 HD13 -0.03 0.00 0.04 -0.04 0.93 0.89 1oyyA1 LEU 508 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.70 1oyyA1 GLN 509 H -0.06 0.25 0.12 -0.55 8.47 8.23 1oyyA1 GLN 509 HA -0.16 0.18 1.00 -0.75 4.36 4.62 1oyyA1 GLN 509 HB2 -0.05 0.02 0.15 -0.04 2.15 2.24 1oyyA1 GLN 509 HB3 -0.06 0.07 0.06 -0.04 2.02 2.05 1oyyA1 GLN 509 HG2 -0.05 -0.10 -0.10 -0.04 2.40 2.11 1oyyA1 GLN 509 HG3 -0.03 0.05 -0.02 -0.04 2.39 2.35 1oyyA1 GLN 509 HE21 -0.01 -0.03 -0.24 -0.04 6.97 6.64 1oyyA1 GLN 509 HE22 -0.02 0.04 -0.08 -0.04 7.69 7.59 1oyyA1 LEU 510 H -0.31 0.38 0.27 -0.55 8.37 8.16 1oyyA1 LEU 510 HA -0.07 0.17 0.77 -0.75 4.35 4.46 1oyyA1 LEU 510 HB2 -0.33 -0.04 -0.03 -0.04 1.64 1.20 1oyyA1 LEU 510 HB3 -0.06 0.09 0.04 -0.04 1.64 1.67 1oyyA1 LEU 510 HG -0.19 -0.12 -0.36 -0.04 1.64 0.93 1oyyA1 LEU 510 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 1oyyA1 LEU 510 HD23 -0.06 0.06 -0.05 -0.04 0.89 0.80 1oyyA1 ALA 511 H -0.01 0.08 0.07 -0.55 8.40 7.99 1oyyA1 ALA 511 HA 0.04 0.29 0.61 -0.75 4.34 4.53 1oyyA1 ALA 511 HB3 -0.01 0.01 0.07 -0.04 1.41 1.45 1oyyA1 VAL 512 H 0.07 0.67 0.17 -0.55 8.24 8.60 1oyyA1 VAL 512 HA -0.13 0.01 0.52 -0.75 4.13 3.78 1oyyA1 VAL 512 HB -0.03 0.01 0.11 -0.04 2.12 2.17 1oyyA1 VAL 512 HG13 -0.13 0.01 -0.10 -0.04 0.97 0.71 1oyyA1 VAL 512 HG23 -0.09 -0.01 -0.14 -0.04 0.95 0.67 1oyyA1 PRO 513 HA -0.10 0.03 0.40 -0.51 4.44 4.25 1oyyA1 PRO 513 HB2 -0.17 -0.08 -0.03 -0.04 2.28 1.96 1oyyA1 PRO 513 HB3 -0.19 0.02 0.06 -0.04 2.02 1.87 1oyyA1 PRO 513 HG2 -1.00 -0.04 0.14 -0.04 2.03 1.08 1oyyA1 PRO 513 HG3 -0.34 0.07 0.08 -0.04 2.03 1.79 1oyyA1 PRO 513 HD2 -0.25 0.03 0.17 -0.04 3.68 3.58 1oyyA1 PRO 513 HD3 -0.19 0.23 0.26 -0.04 3.65 3.91 1oyyA1 ARG 514 H -0.06 0.12 0.11 -0.55 8.46 8.08 1oyyA1 ARG 514 HA -0.04 0.10 0.49 -0.75 4.34 4.14 1oyyA1 ARG 514 HB2 -0.03 0.05 -0.13 -0.04 1.90 1.75 1oyyA1 ARG 514 HB3 -0.03 0.08 0.06 -0.04 1.80 1.86 1oyyA1 ARG 514 HG2 -0.03 -0.09 0.05 -0.04 1.67 1.56 1oyyA1 ARG 514 HG3 -0.02 -0.09 -0.37 -0.04 1.67 1.16 1oyyA1 ARG 514 HD2 -0.03 0.10 -0.02 -0.04 3.22 3.23 1oyyA1 ARG 514 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.08 1oyyA1 ILE 515 H -0.03 0.18 0.12 -0.55 8.25 7.98 1oyyA1 ILE 515 HA -0.01 -0.03 0.39 -0.75 4.18 3.77 1oyyA1 ILE 515 HB -0.02 0.03 0.19 -0.04 1.89 2.05 1oyyA1 ILE 515 HG12 -0.02 -0.02 0.00 -0.04 1.49 1.41 1oyyA1 ILE 515 HG13 -0.03 0.05 0.03 -0.04 1.21 1.22 1oyyA1 ILE 515 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1oyyA1 ILE 515 HD13 -0.03 0.01 0.04 -0.04 0.88 0.86 1oyyA1 VAL 516 H 0.00 0.15 0.13 -0.55 8.24 7.97 1oyyA1 VAL 516 HA 0.01 0.22 0.50 -0.75 4.13 4.10 1oyyA1 VAL 516 HB 0.02 -0.04 0.04 -0.04 2.12 2.10 1oyyA1 VAL 516 HG13 0.01 0.03 -0.02 -0.04 0.97 0.95 1oyyA1 VAL 516 HG23 0.00 0.01 -0.17 -0.04 0.95 0.75