============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. HIS 26 0.900 25.235 38.019 -1.309 -99.200 -91.000 HIS 37 0.900 9.048 46.047 2.406 -99.200 -91.000 PHE 39 1.000 16.740 37.641 3.088 -99.200 -91.000 HIS 42 0.900 21.595 40.632 1.283 -99.200 -91.000 TYR 79 0.840 14.431 38.067 23.237 -99.200 -91.000 TRP 82 1.040 19.535 37.423 21.957 -99.200 -91.000 TRP6 82 1.020 20.763 37.658 23.964 -99.200 -91.000 PHE 110 1.000 8.634 37.275 21.851 -99.200 -91.000 HIS 122 0.900 3.357 33.982 -6.156 -99.200 -91.000 HIS 126 0.900 -4.012 39.800 -1.673 -99.200 -91.000 TYR 162 0.840 -2.060 32.073 3.281 -99.200 -91.000 PHE 172 1.000 7.516 17.197 18.549 -99.200 -91.000 TYR 183 0.840 3.344 30.119 19.885 -99.200 -91.000 TRP 185 1.040 7.486 21.461 26.284 -99.200 -91.000 TRP6 185 1.020 6.885 23.280 27.664 -99.200 -91.000 PHE 193 1.000 9.014 28.028 4.534 -99.200 -91.000 PHE 213 1.000 15.140 12.985 4.887 -99.200 -91.000 PHE 231 1.000 -10.819 17.637 11.846 -99.200 -91.000 HIS 267 0.900 -13.804 14.593 13.461 -99.200 -91.000 TRP 270 1.040 -8.514 21.224 14.192 -99.200 -91.000 TRP6 270 1.020 -10.415 22.390 14.988 -99.200 -91.000 HIS 273 0.900 -2.245 23.280 17.863 -99.200 -91.000 PHE 279 1.000 -0.232 24.508 31.447 -99.200 -91.000 HIS 282 0.900 -0.017 32.405 29.509 -99.200 -91.000 TRP 287 1.040 13.000 37.725 31.314 -99.200 -91.000 TRP6 287 1.020 13.385 38.875 29.281 -99.200 -91.000 PHE 289 1.000 1.450 37.202 30.440 -99.200 -91.000 HIS 292 0.900 11.322 43.132 29.418 -99.200 -91.000 HIS 293 0.900 0.914 42.032 29.675 -99.200 -91.000 TYR 315 0.840 0.313 20.816 29.402 -99.200 -91.000 PHE 333 1.000 -1.040 8.346 7.511 -99.200 -91.000 TYR 342 0.840 -9.673 21.815 2.002 -99.200 -91.000 TYR 361 0.840 -9.100 24.368 6.670 -99.200 -91.000 TRP 365 1.040 -2.730 17.754 9.305 -99.200 -91.000 TRP6 365 1.020 -3.705 15.603 9.412 -99.200 -91.000 PHE 393 1.000 7.009 10.370 14.329 -99.200 -91.000 HIS 398 0.900 5.370 6.916 -0.152 -99.200 -91.000 TRP 404 1.040 9.951 14.683 -8.034 -99.200 -91.000 TRP6 404 1.020 12.159 14.084 -7.431 -99.200 -91.000 PHE 405 1.000 1.521 10.735 -8.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o9oA1 MET 1 HA -0.01 -0.05 0.17 -0.75 4.52 3.87 1o9oA1 MET 1 HB2 -0.00 -0.12 -0.03 -0.04 2.15 1.96 1o9oA1 MET 1 HB3 0.00 -0.06 0.01 -0.04 2.03 1.95 1o9oA1 MET 1 HG2 0.00 0.11 0.11 -0.04 2.63 2.81 1o9oA1 MET 1 HG3 0.02 -0.01 0.07 -0.04 2.56 2.59 1o9oA1 MET 1 HE3 0.03 -0.03 0.15 -0.04 2.10 2.21 1o9oA1 ILE 2 H -0.01 0.21 0.01 -0.55 8.25 7.91 1o9oA1 ILE 2 HA -0.01 0.16 0.82 -0.75 4.18 4.39 1o9oA1 ILE 2 HB -0.01 -0.07 -0.23 -0.04 1.89 1.54 1o9oA1 ILE 2 HG12 -0.01 0.03 -0.17 -0.04 1.49 1.30 1o9oA1 ILE 2 HG13 -0.01 -0.04 -0.23 -0.04 1.21 0.89 1o9oA1 ILE 2 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1o9oA1 ILE 2 HD13 -0.02 0.02 -0.35 -0.04 0.88 0.49 1o9oA1 SER 3 H -0.02 0.23 0.13 -0.55 8.46 8.26 1o9oA1 SER 3 HA -0.04 0.04 0.78 -0.75 4.49 4.52 1o9oA1 SER 3 HB2 -0.04 0.15 0.06 -0.04 3.95 4.08 1o9oA1 SER 3 HB3 -0.03 0.08 0.17 -0.04 3.93 4.11 1o9oA1 LEU 4 H -0.05 0.16 0.29 -0.55 8.37 8.22 1o9oA1 LEU 4 HA -0.02 0.15 0.43 -0.75 4.35 4.15 1o9oA1 LEU 4 HB2 -0.03 0.25 0.16 -0.04 1.64 1.98 1o9oA1 LEU 4 HB3 -0.05 -0.16 0.22 -0.04 1.64 1.61 1o9oA1 LEU 4 HG -0.02 0.02 -0.05 -0.04 1.64 1.55 1o9oA1 LEU 4 HD13 -0.03 0.05 -0.08 -0.04 0.93 0.83 1o9oA1 LEU 4 HD23 -0.03 -0.01 -0.33 -0.04 0.89 0.48 1o9oA1 ALA 5 H -0.06 0.03 -0.01 -0.55 8.40 7.81 1o9oA1 ALA 5 HA -0.02 0.13 0.36 -0.75 4.34 4.06 1o9oA1 ALA 5 HB3 -0.07 0.02 -0.03 -0.04 1.41 1.30 1o9oA1 ASP 6 H -0.03 -0.01 -0.42 -0.55 8.40 7.39 1o9oA1 ASP 6 HA -0.00 0.05 0.36 -0.75 4.63 4.29 1o9oA1 ASP 6 HB2 -0.02 -0.04 0.06 -0.04 2.71 2.68 1o9oA1 ASP 6 HB3 -0.02 0.12 0.10 -0.04 2.70 2.86 1o9oA1 LEU 7 H -0.02 0.48 -0.15 -0.55 8.37 8.14 1o9oA1 LEU 7 HA -0.00 -0.02 0.34 -0.75 4.35 3.92 1o9oA1 LEU 7 HB2 -0.01 0.12 0.15 -0.04 1.64 1.85 1o9oA1 LEU 7 HB3 -0.01 0.01 -0.06 -0.04 1.64 1.55 1o9oA1 LEU 7 HG -0.01 0.23 0.06 -0.04 1.64 1.87 1o9oA1 LEU 7 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.82 1o9oA1 LEU 7 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1o9oA1 GLN 8 H -0.01 0.66 -0.11 -0.55 8.47 8.46 1o9oA1 GLN 8 HA 0.00 0.10 0.35 -0.75 4.36 4.05 1o9oA1 GLN 8 HB2 -0.00 -0.01 0.22 -0.04 2.15 2.31 1o9oA1 GLN 8 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.93 1o9oA1 GLN 8 HG2 -0.00 0.23 0.08 -0.04 2.40 2.68 1o9oA1 GLN 8 HG3 -0.01 -0.04 -0.07 -0.04 2.39 2.24 1o9oA1 GLN 8 HE21 0.01 -0.10 -0.01 -0.04 6.97 6.83 1o9oA1 GLN 8 HE22 0.00 0.50 0.04 -0.04 7.69 8.19 1o9oA1 ARG 9 H 0.01 0.66 0.00 -0.55 8.46 8.58 1o9oA1 ARG 9 HA 0.01 -0.01 0.41 -0.75 4.34 4.01 1o9oA1 ARG 9 HB2 0.01 0.11 0.18 -0.04 1.90 2.16 1o9oA1 ARG 9 HB3 0.02 -0.03 -0.04 -0.04 1.80 1.71 1o9oA1 ARG 9 HG2 0.03 -0.02 0.05 -0.04 1.67 1.68 1o9oA1 ARG 9 HG3 0.02 0.01 0.06 -0.04 1.67 1.72 1o9oA1 ARG 9 HD2 0.03 0.00 -0.02 -0.04 3.22 3.20 1o9oA1 ARG 9 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 1o9oA1 ARG 10 H 0.01 0.64 -0.10 -0.55 8.46 8.45 1o9oA1 ARG 10 HA 0.01 -0.00 0.42 -0.75 4.34 4.00 1o9oA1 ARG 10 HB2 0.00 0.15 0.10 -0.04 1.90 2.12 1o9oA1 ARG 10 HB3 0.00 -0.09 -0.11 -0.04 1.80 1.56 1o9oA1 ARG 10 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.58 1o9oA1 ARG 10 HG3 0.00 0.07 0.01 -0.04 1.67 1.72 1o9oA1 ARG 10 HD2 0.00 0.00 -0.12 -0.04 3.22 3.07 1o9oA1 ARG 10 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 1o9oA1 ILE 11 H 0.00 0.74 -0.10 -0.55 8.25 8.34 1o9oA1 ILE 11 HA 0.00 0.31 0.58 -0.75 4.18 4.32 1o9oA1 ILE 11 HB 0.00 0.13 0.12 -0.04 1.89 2.10 1o9oA1 ILE 11 HG12 0.00 -0.08 -0.30 -0.04 1.49 1.08 1o9oA1 ILE 11 HG13 0.00 0.10 -0.00 -0.04 1.21 1.27 1o9oA1 ILE 11 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.83 1o9oA1 ILE 11 HD13 0.00 -0.02 -0.14 -0.04 0.88 0.68 1o9oA1 GLU 12 H 0.01 0.59 -0.11 -0.55 8.60 8.55 1o9oA1 GLU 12 HA 0.01 0.01 0.45 -0.75 4.29 4.00 1o9oA1 GLU 12 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 1o9oA1 GLU 12 HB3 0.01 0.10 0.18 -0.04 1.99 2.25 1o9oA1 GLU 12 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.25 1o9oA1 GLU 12 HG3 0.01 -0.02 -0.10 -0.04 2.34 2.19 1o9oA1 THR 13 H 0.01 0.44 -0.19 -0.55 8.28 7.98 1o9oA1 THR 13 HA 0.01 0.13 0.72 -0.75 4.39 4.50 1o9oA1 THR 13 HB 0.01 -0.04 0.19 -0.04 4.32 4.44 1o9oA1 THR 13 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 1o9oA1 GLY 14 H 0.01 0.43 -0.65 -0.55 8.43 7.67 1o9oA1 GLY 14 HA2 0.01 0.08 0.27 -0.51 4.01 3.86 1o9oA1 GLY 14 HA3 0.01 -0.04 0.30 -0.51 4.01 3.76 1o9oA1 GLU 15 H 0.01 0.38 -0.49 -0.55 8.60 7.95 1o9oA1 GLU 15 HA 0.01 0.05 0.58 -0.75 4.29 4.17 1o9oA1 GLU 15 HB2 0.01 0.03 0.07 -0.04 2.09 2.15 1o9oA1 GLU 15 HB3 0.01 -0.06 0.05 -0.04 1.99 1.95 1o9oA1 GLU 15 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.25 1o9oA1 GLU 15 HG3 0.01 -0.00 0.07 -0.04 2.34 2.38 1o9oA1 LEU 16 H 0.01 0.46 -0.16 -0.55 8.37 8.12 1o9oA1 LEU 16 HA 0.00 0.12 0.74 -0.75 4.35 4.46 1o9oA1 LEU 16 HB2 0.00 0.04 -0.18 -0.04 1.64 1.46 1o9oA1 LEU 16 HB3 0.00 -0.04 -0.26 -0.04 1.64 1.30 1o9oA1 LEU 16 HG 0.00 0.04 -0.38 -0.04 1.64 1.26 1o9oA1 LEU 16 HD13 0.00 -0.09 0.01 -0.04 0.93 0.82 1o9oA1 LEU 16 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 1o9oA1 SER 17 H 0.01 0.10 0.09 -0.55 8.46 8.12 1o9oA1 SER 17 HA 0.01 0.34 0.80 -0.75 4.49 4.88 1o9oA1 SER 17 HB2 0.01 0.01 0.10 -0.04 3.95 4.02 1o9oA1 SER 17 HB3 0.01 0.12 0.03 -0.04 3.93 4.05 1o9oA1 PRO 18 HA 0.01 0.13 0.43 -0.51 4.44 4.50 1o9oA1 PRO 18 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 1o9oA1 PRO 18 HB3 0.01 0.01 -0.09 -0.04 2.02 1.91 1o9oA1 PRO 18 HG2 0.01 0.15 0.05 -0.04 2.03 2.19 1o9oA1 PRO 18 HG3 0.01 0.17 -0.02 -0.04 2.03 2.14 1o9oA1 PRO 18 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 1o9oA1 PRO 18 HD3 0.01 0.30 0.29 -0.04 3.65 4.21 1o9oA1 ASN 19 H 0.01 0.19 -0.11 -0.55 8.53 8.08 1o9oA1 ASN 19 HA 0.03 0.02 0.44 -0.75 4.76 4.50 1o9oA1 ASN 19 HB2 0.01 -0.01 0.04 -0.04 2.88 2.87 1o9oA1 ASN 19 HB3 0.02 0.05 0.01 -0.04 2.79 2.83 1o9oA1 ASN 19 HD21 0.01 0.06 -0.00 -0.04 7.03 7.05 1o9oA1 ASN 19 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1o9oA1 ALA 20 H 0.01 0.10 -0.41 -0.55 8.40 7.56 1o9oA1 ALA 20 HA 0.02 0.06 0.43 -0.75 4.34 4.09 1o9oA1 ALA 20 HB3 0.01 0.06 0.10 -0.04 1.41 1.54 1o9oA1 ALA 21 H 0.01 0.50 -0.03 -0.55 8.40 8.33 1o9oA1 ALA 21 HA -0.00 0.00 0.38 -0.75 4.34 3.97 1o9oA1 ALA 21 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 1o9oA1 ILE 22 H 0.01 0.52 -0.09 -0.55 8.25 8.15 1o9oA1 ILE 22 HA -0.05 0.03 0.42 -0.75 4.18 3.83 1o9oA1 ILE 22 HB 0.06 0.02 0.14 -0.04 1.89 2.07 1o9oA1 ILE 22 HG12 0.01 0.22 0.07 -0.04 1.49 1.75 1o9oA1 ILE 22 HG13 0.02 -0.11 -0.15 -0.04 1.21 0.93 1o9oA1 ILE 22 HG23 0.09 -0.02 -0.20 -0.04 0.93 0.76 1o9oA1 ILE 22 HD13 -0.02 -0.01 -0.40 -0.04 0.88 0.40 1o9oA1 ALA 23 H 0.06 0.56 -0.09 -0.55 8.40 8.39 1o9oA1 ALA 23 HA 0.23 0.01 0.42 -0.75 4.34 4.25 1o9oA1 ALA 23 HB3 0.05 0.02 0.14 -0.04 1.41 1.57 1o9oA1 GLN 24 H 0.02 0.46 -0.39 -0.55 8.47 8.02 1o9oA1 GLN 24 HA 0.02 -0.01 0.50 -0.75 4.36 4.12 1o9oA1 GLN 24 HB2 -0.00 0.26 0.19 -0.04 2.15 2.56 1o9oA1 GLN 24 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.97 1o9oA1 GLN 24 HG2 0.00 -0.05 0.03 -0.04 2.40 2.34 1o9oA1 GLN 24 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 1o9oA1 GLN 24 HE21 0.00 -0.05 -0.10 -0.04 6.97 6.78 1o9oA1 GLN 24 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.55 1o9oA1 SER 25 H -0.05 0.39 -0.08 -0.55 8.46 8.18 1o9oA1 SER 25 HA -0.06 0.19 0.57 -0.75 4.49 4.44 1o9oA1 SER 25 HB2 -0.21 0.11 0.23 -0.04 3.95 4.04 1o9oA1 SER 25 HB3 -0.18 -0.05 0.07 -0.04 3.93 3.73 1o9oA1 HIS 26 H -0.07 0.50 -0.06 -0.55 8.41 8.24 1o9oA1 HIS 26 HA 0.03 -0.03 0.38 -0.75 4.63 4.25 1o9oA1 HIS 26 HB2 0.02 0.15 0.16 -0.04 3.26 3.55 1o9oA1 HIS 26 HB3 0.06 -0.07 0.04 -0.04 3.20 3.19 1o9oA1 HIS 26 HD2 0.01 -0.09 -0.23 -0.04 6.97 6.62 1o9oA1 HIS 26 HE1 0.09 0.12 0.04 -0.04 7.75 7.96 1o9oA1 ALA 27 H 0.07 0.37 -0.43 -0.55 8.40 7.87 1o9oA1 ALA 27 HA 0.05 -0.02 0.49 -0.75 4.34 4.10 1o9oA1 ALA 27 HB3 0.03 0.05 0.13 -0.04 1.41 1.57 1o9oA1 ALA 28 H -0.00 0.72 0.08 -0.55 8.40 8.65 1o9oA1 ALA 28 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 1o9oA1 ALA 28 HB3 -0.02 0.07 0.20 -0.04 1.41 1.61 1o9oA1 ILE 29 H -0.07 0.69 -0.25 -0.55 8.25 8.07 1o9oA1 ILE 29 HA -0.05 -0.01 0.40 -0.75 4.18 3.77 1o9oA1 ILE 29 HB -0.27 0.09 0.14 -0.04 1.89 1.81 1o9oA1 ILE 29 HG12 -0.23 -0.14 -0.09 -0.04 1.49 0.99 1o9oA1 ILE 29 HG13 -0.21 0.42 0.06 -0.04 1.21 1.44 1o9oA1 ILE 29 HG23 -0.49 -0.05 -0.15 -0.04 0.93 0.19 1o9oA1 ILE 29 HD13 -0.88 -0.05 -0.18 -0.04 0.88 -0.27 1o9oA1 GLU 30 H 0.03 0.54 0.04 -0.55 8.60 8.66 1o9oA1 GLU 30 HA 0.05 -0.10 0.41 -0.75 4.29 3.89 1o9oA1 GLU 30 HB2 0.04 0.16 0.22 -0.04 2.09 2.47 1o9oA1 GLU 30 HB3 0.03 -0.05 0.03 -0.04 1.99 1.96 1o9oA1 GLU 30 HG2 0.16 0.08 0.15 -0.04 2.34 2.69 1o9oA1 GLU 30 HG3 0.04 -0.02 0.07 -0.04 2.34 2.40 1o9oA1 ALA 31 H 0.01 0.78 -0.28 -0.55 8.40 8.37 1o9oA1 ALA 31 HA 0.00 -0.07 0.34 -0.75 4.34 3.86 1o9oA1 ALA 31 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 1o9oA1 ARG 32 H -0.00 0.49 -0.32 -0.55 8.46 8.08 1o9oA1 ARG 32 HA -0.02 0.18 0.99 -0.75 4.34 4.73 1o9oA1 ARG 32 HB2 -0.02 0.09 0.04 -0.04 1.90 1.98 1o9oA1 ARG 32 HB3 -0.04 -0.11 0.15 -0.04 1.80 1.76 1o9oA1 ARG 32 HG2 -0.02 0.05 -0.14 -0.04 1.67 1.51 1o9oA1 ARG 32 HG3 -0.02 0.02 -0.33 -0.04 1.67 1.30 1o9oA1 ARG 32 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1o9oA1 ARG 32 HD3 -0.03 0.18 0.02 -0.04 3.22 3.34 1o9oA1 GLU 33 H 0.02 0.59 0.17 -0.55 8.60 8.82 1o9oA1 GLU 33 HA 0.03 -0.11 0.51 -0.75 4.29 3.96 1o9oA1 GLU 33 HB2 0.05 0.16 0.11 -0.04 2.09 2.36 1o9oA1 GLU 33 HB3 0.10 0.01 -0.06 -0.04 1.99 2.00 1o9oA1 GLU 33 HG2 0.06 0.13 -0.03 -0.04 2.34 2.46 1o9oA1 GLU 33 HG3 0.08 0.01 -0.06 -0.04 2.34 2.33 1o9oA1 LYS 34 H 0.02 0.27 -0.13 -0.55 8.42 8.03 1o9oA1 LYS 34 HA 0.16 0.06 0.39 -0.75 4.32 4.18 1o9oA1 LYS 34 HB2 0.03 0.07 -0.01 -0.04 1.87 1.91 1o9oA1 LYS 34 HB3 0.07 0.01 0.10 -0.04 1.79 1.93 1o9oA1 LYS 34 HG2 0.07 -0.02 0.02 -0.04 1.46 1.50 1o9oA1 LYS 34 HG3 0.05 -0.02 0.05 -0.04 1.46 1.50 1o9oA1 LYS 34 HD2 0.03 0.06 0.01 -0.04 1.69 1.74 1o9oA1 LYS 34 HD3 0.03 -0.01 0.01 -0.04 1.68 1.68 1o9oA1 LYS 34 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 1o9oA1 LYS 34 HE3 0.03 0.02 0.02 -0.04 2.99 3.01 1o9oA1 GLU 35 H -0.11 0.20 -0.80 -0.55 8.60 7.34 1o9oA1 GLU 35 HA -0.15 0.16 0.86 -0.75 4.29 4.40 1o9oA1 GLU 35 HB2 -0.05 -0.06 -0.03 -0.04 2.09 1.91 1o9oA1 GLU 35 HB3 -0.08 0.18 0.13 -0.04 1.99 2.18 1o9oA1 GLU 35 HG2 -0.09 0.03 -0.30 -0.04 2.34 1.95 1o9oA1 GLU 35 HG3 -0.05 -0.07 0.03 -0.04 2.34 2.20 1o9oA1 VAL 36 H -0.19 0.27 0.19 -0.55 8.24 7.97 1o9oA1 VAL 36 HA -0.17 0.23 0.80 -0.75 4.13 4.23 1o9oA1 VAL 36 HB -0.05 -0.14 0.02 -0.04 2.12 1.91 1o9oA1 VAL 36 HG13 -0.04 0.05 -0.19 -0.04 0.97 0.75 1o9oA1 VAL 36 HG23 -0.07 0.05 -0.09 -0.04 0.95 0.80 1o9oA1 HIS 37 H -0.11 0.36 0.24 -0.55 8.41 8.36 1o9oA1 HIS 37 HA 0.05 0.02 0.33 -0.75 4.63 4.28 1o9oA1 HIS 37 HB2 0.01 0.17 -0.01 -0.04 3.26 3.39 1o9oA1 HIS 37 HB3 0.02 -0.11 0.02 -0.04 3.20 3.09 1o9oA1 HIS 37 HD2 0.03 -0.01 -0.03 -0.04 6.97 6.91 1o9oA1 HIS 37 HE1 0.01 -0.01 -0.11 -0.04 7.75 7.60 1o9oA1 ALA 38 H 0.10 0.08 -0.02 -0.55 8.40 8.01 1o9oA1 ALA 38 HA -0.06 0.14 0.59 -0.75 4.34 4.25 1o9oA1 ALA 38 HB3 -0.10 0.06 -0.02 -0.04 1.41 1.31 1o9oA1 PHE 39 H 0.26 0.10 -0.09 -0.55 8.34 8.06 1o9oA1 PHE 39 HA -0.00 0.11 1.04 -0.75 4.62 5.02 1o9oA1 PHE 39 HB2 0.02 -0.01 -0.08 -0.04 3.15 3.04 1o9oA1 PHE 39 HB3 0.03 0.01 -0.32 -0.04 3.06 2.74 1o9oA1 PHE 39 HD2 -0.03 0.00 -0.21 -0.04 7.28 7.00 1o9oA1 PHE 39 HE2 -0.09 0.01 -0.26 -0.04 7.38 7.01 1o9oA1 PHE 39 HZ -0.12 0.04 -0.26 -0.04 7.32 6.94 1o9oA1 VAL 40 H 0.09 0.68 0.32 -0.55 8.24 8.79 1o9oA1 VAL 40 HA 0.06 0.08 0.52 -0.75 4.13 4.04 1o9oA1 VAL 40 HB 0.06 0.06 0.04 -0.04 2.12 2.25 1o9oA1 VAL 40 HG13 0.04 -0.02 -0.04 -0.04 0.97 0.91 1o9oA1 VAL 40 HG23 0.00 -0.03 -0.21 -0.04 0.95 0.67 1o9oA1 ARG 41 H 0.20 0.32 0.15 -0.55 8.46 8.58 1o9oA1 ARG 41 HA 0.11 0.14 0.51 -0.75 4.34 4.34 1o9oA1 ARG 41 HB2 0.07 0.04 -0.01 -0.04 1.90 1.96 1o9oA1 ARG 41 HB3 0.07 0.12 -0.11 -0.04 1.80 1.84 1o9oA1 ARG 41 HG2 0.10 -0.10 0.08 -0.04 1.67 1.71 1o9oA1 ARG 41 HG3 0.10 -0.07 -0.05 -0.04 1.67 1.60 1o9oA1 ARG 41 HD2 0.05 0.13 -0.02 -0.04 3.22 3.34 1o9oA1 ARG 41 HD3 0.04 0.03 -0.02 -0.04 3.22 3.24 1o9oA1 HIS 42 H 0.11 0.26 0.10 -0.55 8.41 8.33 1o9oA1 HIS 42 HA -0.12 0.20 0.95 -0.75 4.63 4.91 1o9oA1 HIS 42 HB2 -0.34 -0.03 -0.08 -0.04 3.26 2.77 1o9oA1 HIS 42 HB3 -0.10 -0.02 0.12 -0.04 3.20 3.16 1o9oA1 HIS 42 HD2 -0.09 0.27 -0.18 -0.04 6.97 6.94 1o9oA1 HIS 42 HE1 0.03 0.12 0.08 -0.04 7.75 7.94 1o9oA1 ASP 43 H 0.18 0.49 0.14 -0.55 8.40 8.66 1o9oA1 ASP 43 HA -0.03 0.07 0.68 -0.75 4.63 4.60 1o9oA1 ASP 43 HB2 0.05 0.01 0.00 -0.04 2.71 2.73 1o9oA1 ASP 43 HB3 0.10 0.13 0.11 -0.04 2.70 3.00 1o9oA1 LYS 44 H -0.25 0.29 0.17 -0.55 8.42 8.07 1o9oA1 LYS 44 HA -0.34 0.11 0.35 -0.75 4.32 3.69 1o9oA1 LYS 44 HB2 -0.23 -0.03 0.09 -0.04 1.87 1.67 1o9oA1 LYS 44 HB3 -0.29 0.03 0.09 -0.04 1.79 1.58 1o9oA1 LYS 44 HG2 -1.01 -0.01 -0.02 -0.04 1.46 0.38 1o9oA1 LYS 44 HG3 -0.31 0.01 0.08 -0.04 1.46 1.20 1o9oA1 LYS 44 HD2 -0.20 -0.01 0.03 -0.04 1.69 1.47 1o9oA1 LYS 44 HD3 -0.17 -0.01 0.03 -0.04 1.68 1.49 1o9oA1 LYS 44 HE2 -0.28 0.01 0.09 -0.04 2.99 2.76 1o9oA1 LYS 44 HE3 -0.06 0.01 0.04 -0.04 2.99 2.94 1o9oA1 SER 45 H -0.08 -0.01 -0.40 -0.55 8.46 7.43 1o9oA1 SER 45 HA -0.12 0.19 0.63 -0.75 4.49 4.43 1o9oA1 SER 45 HB2 -0.04 0.01 0.08 -0.04 3.95 3.95 1o9oA1 SER 45 HB3 -0.07 -0.03 0.01 -0.04 3.93 3.80 1o9oA1 ALA 46 H 0.08 0.38 -0.30 -0.55 8.40 8.02 1o9oA1 ALA 46 HA 0.06 -0.04 0.35 -0.75 4.34 3.96 1o9oA1 ALA 46 HB3 0.16 -0.00 -0.03 -0.04 1.41 1.50 1o9oA1 ARG 47 H 0.05 0.14 0.18 -0.55 8.46 8.28 1o9oA1 ARG 47 HA 0.09 0.16 0.89 -0.75 4.34 4.73 1o9oA1 ARG 47 HB2 0.02 0.00 0.03 -0.04 1.90 1.92 1o9oA1 ARG 47 HB3 0.03 -0.07 0.09 -0.04 1.80 1.80 1o9oA1 ARG 47 HG2 0.01 0.04 -0.19 -0.04 1.67 1.50 1o9oA1 ARG 47 HG3 0.01 0.32 -0.20 -0.04 1.67 1.75 1o9oA1 ARG 47 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 1o9oA1 ARG 47 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1o9oA1 ALA 48 H 0.04 0.05 0.08 -0.55 8.40 8.02 1o9oA1 ALA 48 HA 0.02 0.03 0.35 -0.75 4.34 3.98 1o9oA1 ALA 48 HB3 0.02 0.03 -0.09 -0.04 1.41 1.33 1o9oA1 GLN 49 H 0.01 0.10 0.20 -0.55 8.47 8.23 1o9oA1 GLN 49 HA 0.01 0.12 0.79 -0.75 4.36 4.53 1o9oA1 GLN 49 HB2 0.01 0.30 0.18 -0.04 2.15 2.60 1o9oA1 GLN 49 HB3 0.01 -0.11 0.14 -0.04 2.02 2.01 1o9oA1 GLN 49 HG2 0.01 -0.07 0.00 -0.04 2.40 2.30 1o9oA1 GLN 49 HG3 0.01 0.15 -0.09 -0.04 2.39 2.42 1o9oA1 GLN 49 HE21 0.01 0.42 0.18 -0.04 6.97 7.54 1o9oA1 GLN 49 HE22 0.01 0.50 -0.25 -0.04 7.69 7.91 1o9oA1 ALA 50 H 0.01 0.09 0.16 -0.55 8.40 8.12 1o9oA1 ALA 50 HA 0.01 0.08 0.47 -0.75 4.34 4.14 1o9oA1 ALA 50 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1o9oA1 SER 51 H 0.01 0.09 0.06 -0.55 8.46 8.07 1o9oA1 SER 51 HA 0.01 0.27 0.98 -0.75 4.49 4.99 1o9oA1 SER 51 HB2 0.01 -0.05 0.12 -0.04 3.95 3.98 1o9oA1 SER 51 HB3 0.01 -0.02 -0.09 -0.04 3.93 3.78 1o9oA1 GLY 52 H 0.01 0.06 0.09 -0.55 8.43 8.04 1o9oA1 GLY 52 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 1o9oA1 GLY 52 HA3 0.01 0.36 0.73 -0.51 4.01 4.60 1o9oA1 PRO 53 HA 0.01 0.05 0.43 -0.51 4.44 4.41 1o9oA1 PRO 53 HB2 0.01 0.01 0.04 -0.04 2.28 2.29 1o9oA1 PRO 53 HB3 0.01 -0.02 0.14 -0.04 2.02 2.11 1o9oA1 PRO 53 HG2 0.01 0.07 0.13 -0.04 2.03 2.19 1o9oA1 PRO 53 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 1o9oA1 PRO 53 HD2 0.01 0.22 0.32 -0.04 3.68 4.18 1o9oA1 PRO 53 HD3 0.01 0.05 0.22 -0.04 3.65 3.89 1o9oA1 LEU 54 H 0.00 0.59 -0.35 -0.55 8.37 8.06 1o9oA1 LEU 54 HA -0.00 0.18 0.78 -0.75 4.35 4.55 1o9oA1 LEU 54 HB2 0.00 0.03 -0.38 -0.04 1.64 1.25 1o9oA1 LEU 54 HB3 -0.00 -0.10 -0.02 -0.04 1.64 1.48 1o9oA1 LEU 54 HG -0.00 0.00 -0.14 -0.04 1.64 1.46 1o9oA1 LEU 54 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.82 1o9oA1 LEU 54 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.68 1o9oA1 ARG 55 H 0.00 0.53 -0.36 -0.55 8.46 8.08 1o9oA1 ARG 55 HA 0.01 0.25 0.47 -0.75 4.34 4.31 1o9oA1 ARG 55 HB2 0.01 0.12 -0.05 -0.04 1.90 1.93 1o9oA1 ARG 55 HB3 0.01 0.07 -0.27 -0.04 1.80 1.57 1o9oA1 ARG 55 HG2 0.01 0.20 -0.00 -0.04 1.67 1.83 1o9oA1 ARG 55 HG3 0.01 -0.12 -0.11 -0.04 1.67 1.41 1o9oA1 ARG 55 HD2 0.01 0.11 -0.08 -0.04 3.22 3.21 1o9oA1 ARG 55 HD3 0.01 -0.17 -0.12 -0.04 3.22 2.90 1o9oA1 GLY 56 H 0.01 0.09 0.19 -0.55 8.43 8.17 1o9oA1 GLY 56 HA2 0.00 -0.03 0.34 -0.51 4.01 3.82 1o9oA1 GLY 56 HA3 0.00 0.11 0.60 -0.51 4.01 4.21 1o9oA1 ILE 57 H -0.00 0.49 -0.39 -0.55 8.25 7.80 1o9oA1 ILE 57 HA -0.01 0.08 0.64 -0.75 4.18 4.13 1o9oA1 ILE 57 HB -0.00 0.06 0.07 -0.04 1.89 1.98 1o9oA1 ILE 57 HG12 -0.00 0.11 -0.51 -0.04 1.49 1.05 1o9oA1 ILE 57 HG13 -0.01 -0.04 -0.09 -0.04 1.21 1.03 1o9oA1 ILE 57 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.66 1o9oA1 ILE 57 HD13 -0.01 -0.01 -0.26 -0.04 0.88 0.56 1o9oA1 ALA 58 H -0.03 0.19 0.14 -0.55 8.40 8.16 1o9oA1 ALA 58 HA -0.03 0.17 0.75 -0.75 4.34 4.48 1o9oA1 ALA 58 HB3 -0.09 0.00 0.09 -0.04 1.41 1.37 1o9oA1 VAL 59 H 0.01 0.60 0.41 -0.55 8.24 8.70 1o9oA1 VAL 59 HA 0.02 0.38 1.06 -0.75 4.13 4.84 1o9oA1 VAL 59 HB 0.02 -0.06 -0.07 -0.04 2.12 1.97 1o9oA1 VAL 59 HG13 0.02 -0.00 -0.29 -0.04 0.97 0.66 1o9oA1 VAL 59 HG23 0.01 0.03 -0.35 -0.04 0.95 0.60 1o9oA1 GLY 60 H 0.03 0.55 0.37 -0.55 8.43 8.82 1o9oA1 GLY 60 HA2 0.13 0.19 0.79 -0.51 4.01 4.61 1o9oA1 GLY 60 HA3 -0.02 0.02 0.29 -0.51 4.01 3.79 1o9oA1 ILE 61 H 0.04 0.50 0.32 -0.55 8.25 8.56 1o9oA1 ILE 61 HA 0.01 0.10 1.14 -0.75 4.18 4.68 1o9oA1 ILE 61 HB 0.04 0.05 0.17 -0.04 1.89 2.10 1o9oA1 ILE 61 HG12 0.04 0.02 -0.29 -0.04 1.49 1.22 1o9oA1 ILE 61 HG13 0.03 -0.00 -0.07 -0.04 1.21 1.13 1o9oA1 ILE 61 HG23 0.03 0.05 -0.10 -0.04 0.93 0.86 1o9oA1 ILE 61 HD13 0.03 0.03 -0.13 -0.04 0.88 0.77 1o9oA1 LYS 62 H -0.00 0.38 0.20 -0.55 8.42 8.45 1o9oA1 LYS 62 HA -0.06 0.12 0.43 -0.75 4.32 4.06 1o9oA1 LYS 62 HB2 -0.00 0.19 0.27 -0.04 1.87 2.29 1o9oA1 LYS 62 HB3 0.03 -0.05 0.06 -0.04 1.79 1.78 1o9oA1 LYS 62 HG2 0.01 -0.14 -0.22 -0.04 1.46 1.06 1o9oA1 LYS 62 HG3 -0.02 0.12 0.01 -0.04 1.46 1.53 1o9oA1 LYS 62 HD2 0.05 -0.02 0.08 -0.04 1.69 1.76 1o9oA1 LYS 62 HD3 0.06 -0.02 -0.09 -0.04 1.68 1.60 1o9oA1 LYS 62 HE2 0.05 0.02 -0.12 -0.04 2.99 2.89 1o9oA1 LYS 62 HE3 0.02 0.09 -0.12 -0.04 2.99 2.94 1o9oA1 ASP 63 H -0.03 0.46 0.16 -0.55 8.40 8.45 1o9oA1 ASP 63 HA 0.02 0.29 0.45 -0.75 4.63 4.64 1o9oA1 ASP 63 HB2 -0.00 0.22 0.08 -0.04 2.71 2.96 1o9oA1 ASP 63 HB3 -0.01 -0.12 0.11 -0.04 2.70 2.63 1o9oA1 ILE 64 H 0.02 0.28 -0.46 -0.55 8.25 7.54 1o9oA1 ILE 64 HA -0.01 0.14 0.82 -0.75 4.18 4.38 1o9oA1 ILE 64 HB 0.03 -0.01 0.09 -0.04 1.89 1.97 1o9oA1 ILE 64 HG12 0.03 -0.08 -0.19 -0.04 1.49 1.21 1o9oA1 ILE 64 HG13 0.05 0.08 -0.36 -0.04 1.21 0.94 1o9oA1 ILE 64 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1o9oA1 ILE 64 HD13 0.08 0.03 -0.18 -0.04 0.88 0.77 1o9oA1 ILE 65 H 0.03 0.39 0.16 -0.55 8.25 8.29 1o9oA1 ILE 65 HA 0.05 0.22 0.94 -0.75 4.18 4.64 1o9oA1 ILE 65 HB 0.04 0.14 0.14 -0.04 1.89 2.16 1o9oA1 ILE 65 HG12 0.05 0.05 -0.08 -0.04 1.49 1.47 1o9oA1 ILE 65 HG13 0.05 -0.19 -0.16 -0.04 1.21 0.87 1o9oA1 ILE 65 HG23 0.04 0.02 -0.10 -0.04 0.93 0.85 1o9oA1 ILE 65 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.79 1o9oA1 ASP 66 H 0.06 0.57 0.26 -0.55 8.40 8.74 1o9oA1 ASP 66 HA 0.07 0.04 0.33 -0.75 4.63 4.31 1o9oA1 ASP 66 HB2 0.05 -0.08 0.13 -0.04 2.71 2.78 1o9oA1 ASP 66 HB3 0.04 0.23 -0.08 -0.04 2.70 2.86 1o9oA1 THR 67 H 0.01 0.35 0.19 -0.55 8.28 8.29 1o9oA1 THR 67 HA 0.01 -0.00 0.84 -0.75 4.39 4.49 1o9oA1 THR 67 HB 0.01 -0.18 0.01 -0.04 4.32 4.12 1o9oA1 THR 67 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 1o9oA1 ALA 68 H -0.01 0.04 -0.09 -0.55 8.40 7.79 1o9oA1 ALA 68 HA -0.06 0.38 0.26 -0.75 4.34 4.17 1o9oA1 ALA 68 HB3 -0.02 -0.05 -0.15 -0.04 1.41 1.14 1o9oA1 ASN 69 H -0.01 -0.04 -0.14 -0.55 8.53 7.79 1o9oA1 ASN 69 HA -0.03 0.23 0.71 -0.75 4.76 4.92 1o9oA1 ASN 69 HB2 -0.01 0.02 0.08 -0.04 2.88 2.93 1o9oA1 ASN 69 HB3 -0.01 -0.02 -0.02 -0.04 2.79 2.71 1o9oA1 ASN 69 HD21 0.02 0.03 -0.09 -0.04 7.03 6.95 1o9oA1 ASN 69 HD22 0.01 0.00 -0.09 -0.04 7.74 7.62 1o9oA1 MET 70 H -0.02 0.19 -0.35 -0.55 8.47 7.74 1o9oA1 MET 70 HA -0.01 0.18 0.72 -0.75 4.52 4.66 1o9oA1 MET 70 HB2 0.02 -0.08 -0.08 -0.04 2.15 1.97 1o9oA1 MET 70 HB3 0.03 0.07 -0.02 -0.04 2.03 2.06 1o9oA1 MET 70 HG2 0.02 0.07 -0.07 -0.04 2.63 2.61 1o9oA1 MET 70 HG3 0.02 -0.09 -0.44 -0.04 2.56 2.01 1o9oA1 MET 70 HE3 0.05 0.03 -0.15 -0.04 2.10 1.99 1o9oA1 PRO 71 HA -0.06 0.24 0.49 -0.51 4.44 4.61 1o9oA1 PRO 71 HB2 0.05 -0.12 -0.03 -0.04 2.28 2.13 1o9oA1 PRO 71 HB3 0.04 0.07 -0.10 -0.04 2.02 1.99 1o9oA1 PRO 71 HG2 0.02 -0.01 0.01 -0.04 2.03 2.00 1o9oA1 PRO 71 HG3 -0.02 0.11 -0.08 -0.04 2.03 2.00 1o9oA1 PRO 71 HD2 0.02 0.03 0.14 -0.04 3.68 3.82 1o9oA1 PRO 71 HD3 -0.01 0.17 0.12 -0.04 3.65 3.88 1o9oA1 THR 72 H 0.08 0.68 0.15 -0.55 8.28 8.64 1o9oA1 THR 72 HA 0.08 0.07 0.73 -0.75 4.39 4.52 1o9oA1 THR 72 HB 0.24 -0.01 0.12 -0.04 4.32 4.64 1o9oA1 THR 72 HG23 0.09 -0.03 -0.43 -0.04 1.22 0.81 1o9oA1 GLU 73 H 0.08 0.13 0.04 -0.55 8.60 8.30 1o9oA1 GLU 73 HA 0.24 0.40 0.84 -0.75 4.29 5.01 1o9oA1 GLU 73 HB2 0.05 -0.06 0.07 -0.04 2.09 2.11 1o9oA1 GLU 73 HB3 0.09 0.04 0.05 -0.04 1.99 2.13 1o9oA1 GLU 73 HG2 0.16 0.12 0.10 -0.04 2.34 2.68 1o9oA1 GLU 73 HG3 0.10 -0.01 -0.14 -0.04 2.34 2.26 1o9oA1 MET 74 H -0.01 0.52 -0.04 -0.55 8.47 8.39 1o9oA1 MET 74 HA -0.12 0.09 0.29 -0.75 4.52 4.03 1o9oA1 MET 74 HB2 -0.43 0.05 -0.02 -0.04 2.15 1.71 1o9oA1 MET 74 HB3 -0.34 -0.08 0.15 -0.04 2.03 1.73 1o9oA1 MET 74 HG2 -0.29 0.09 -0.42 -0.04 2.63 1.97 1o9oA1 MET 74 HG3 -1.17 -0.01 -0.11 -0.04 2.56 1.23 1o9oA1 MET 74 HE3 -0.00 0.05 -0.07 -0.04 2.10 2.04 1o9oA1 GLY 75 H -0.08 0.05 -0.69 -0.55 8.43 7.17 1o9oA1 GLY 75 HA2 -0.08 0.00 0.24 -0.51 4.01 3.67 1o9oA1 GLY 75 HA3 -0.15 0.19 0.27 -0.51 4.01 3.82 1o9oA1 SER 76 H -0.16 0.61 -0.12 -0.55 8.46 8.24 1o9oA1 SER 76 HA -0.14 0.20 1.00 -0.75 4.49 4.80 1o9oA1 SER 76 HB2 -0.87 0.02 -0.06 -0.04 3.95 3.00 1o9oA1 SER 76 HB3 -0.27 0.07 0.01 -0.04 3.93 3.70 1o9oA1 GLU 77 H -0.01 0.26 0.21 -0.55 8.60 8.52 1o9oA1 GLU 77 HA 0.02 0.10 0.49 -0.75 4.29 4.15 1o9oA1 GLU 77 HB2 0.01 0.06 0.03 -0.04 2.09 2.15 1o9oA1 GLU 77 HB3 0.01 0.04 0.11 -0.04 1.99 2.11 1o9oA1 GLU 77 HG2 0.00 0.02 0.06 -0.04 2.34 2.38 1o9oA1 GLU 77 HG3 -0.00 -0.06 0.17 -0.04 2.34 2.40 1o9oA1 ILE 78 H 0.07 0.04 -0.15 -0.55 8.25 7.65 1o9oA1 ILE 78 HA -0.09 0.11 0.37 -0.75 4.18 3.81 1o9oA1 ILE 78 HB 0.36 -0.06 -0.02 -0.04 1.89 2.12 1o9oA1 ILE 78 HG12 -0.11 0.04 0.02 -0.04 1.49 1.40 1o9oA1 ILE 78 HG13 0.07 -0.03 0.01 -0.04 1.21 1.22 1o9oA1 ILE 78 HG23 -0.17 0.01 -0.11 -0.04 0.93 0.62 1o9oA1 ILE 78 HD13 0.16 0.01 -0.10 -0.04 0.88 0.91 1o9oA1 TYR 79 H 0.21 0.20 -0.63 -0.55 8.29 7.52 1o9oA1 TYR 79 HA 0.06 0.25 0.84 -0.75 4.56 4.96 1o9oA1 TYR 79 HB2 0.01 0.17 -0.02 -0.04 3.06 3.18 1o9oA1 TYR 79 HB3 0.14 0.02 0.19 -0.04 2.98 3.29 1o9oA1 TYR 79 HD2 -0.27 -0.05 -0.12 -0.04 7.15 6.66 1o9oA1 TYR 79 HE2 -0.19 -0.03 -0.08 -0.04 6.85 6.51 1o9oA1 ARG 80 H 0.09 0.47 -0.25 -0.55 8.46 8.21 1o9oA1 ARG 80 HA 0.10 -0.05 0.49 -0.75 4.34 4.12 1o9oA1 ARG 80 HB2 0.05 -0.04 0.21 -0.04 1.90 2.08 1o9oA1 ARG 80 HB3 0.06 0.08 0.16 -0.04 1.80 2.06 1o9oA1 ARG 80 HG2 0.06 0.03 -0.25 -0.04 1.67 1.46 1o9oA1 ARG 80 HG3 0.04 -0.04 0.03 -0.04 1.67 1.66 1o9oA1 ARG 80 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 1o9oA1 ARG 80 HD3 0.04 0.02 -0.02 -0.04 3.22 3.21 1o9oA1 GLY 81 H 0.11 0.08 0.19 -0.55 8.43 8.26 1o9oA1 GLY 81 HA2 0.07 -0.01 0.29 -0.51 4.01 3.84 1o9oA1 GLY 81 HA3 0.08 0.08 0.41 -0.51 4.01 4.06 1o9oA1 TRP 82 H 0.34 0.48 -0.38 -0.55 7.97 7.86 1o9oA1 TRP 82 HA 0.04 0.03 0.39 -0.75 4.62 4.33 1o9oA1 TRP 82 HB2 0.16 -0.03 0.02 -0.04 3.23 3.34 1o9oA1 TRP 82 HB3 0.19 0.15 0.14 -0.04 3.23 3.67 1o9oA1 TRP 82 HD1 0.13 0.22 0.01 -0.04 7.22 7.53 1o9oA1 TRP 82 HE1 0.08 -0.09 -0.10 -0.04 10.20 10.06 1o9oA1 TRP 82 HE3 0.00 0.05 -0.01 -0.04 7.59 7.59 1o9oA1 TRP 82 HZ2 0.02 -0.08 -0.05 -0.04 7.44 7.28 1o9oA1 TRP 82 HZ3 -0.03 -0.00 -0.02 -0.04 7.13 7.04 1o9oA1 TRP 82 HH2 -0.03 -0.03 -0.02 -0.04 7.19 7.06 1o9oA1 GLN 83 H -0.87 0.17 0.12 -0.55 8.47 7.33 1o9oA1 GLN 83 HA -0.38 0.17 0.93 -0.75 4.36 4.32 1o9oA1 GLN 83 HB2 -0.19 0.00 -0.17 -0.04 2.15 1.75 1o9oA1 GLN 83 HB3 -0.33 -0.06 0.10 -0.04 2.02 1.69 1o9oA1 GLN 83 HG2 -0.15 -0.08 -0.12 -0.04 2.40 2.01 1o9oA1 GLN 83 HG3 -0.24 0.14 -0.27 -0.04 2.39 1.98 1o9oA1 GLN 83 HE21 -0.08 -0.21 -0.55 -0.04 6.97 6.09 1o9oA1 GLN 83 HE22 -0.14 0.33 -0.09 -0.04 7.69 7.74 1o9oA1 PRO 84 HA -0.32 -0.03 0.46 -0.51 4.44 4.03 1o9oA1 PRO 84 HB2 -0.06 0.20 -0.14 -0.04 2.28 2.24 1o9oA1 PRO 84 HB3 0.05 -0.09 0.05 -0.04 2.02 1.99 1o9oA1 PRO 84 HG2 0.04 -0.12 0.08 -0.04 2.03 1.99 1o9oA1 PRO 84 HG3 0.12 0.01 -0.01 -0.04 2.03 2.11 1o9oA1 PRO 84 HD2 -0.17 0.50 0.24 -0.04 3.68 4.21 1o9oA1 PRO 84 HD3 -0.33 0.10 0.09 -0.04 3.65 3.47 1o9oA1 ARG 85 H -0.07 0.03 0.16 -0.55 8.46 8.02 1o9oA1 ARG 85 HA -0.10 0.20 0.54 -0.75 4.34 4.22 1o9oA1 ARG 85 HB2 -0.06 0.03 0.11 -0.04 1.90 1.94 1o9oA1 ARG 85 HB3 -0.02 -0.08 0.11 -0.04 1.80 1.78 1o9oA1 ARG 85 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.54 1o9oA1 ARG 85 HG3 -0.03 0.01 -0.10 -0.04 1.67 1.51 1o9oA1 ARG 85 HD2 -0.05 0.06 0.06 -0.04 3.22 3.25 1o9oA1 ARG 85 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 1o9oA1 SER 86 H -0.02 -0.00 -0.11 -0.55 8.46 7.79 1o9oA1 SER 86 HA -0.02 0.25 0.89 -0.75 4.49 4.86 1o9oA1 SER 86 HB2 0.00 0.04 0.04 -0.04 3.95 4.00 1o9oA1 SER 86 HB3 -0.00 0.02 -0.12 -0.04 3.93 3.78 1o9oA1 ASP 87 H 0.00 0.16 0.07 -0.55 8.40 8.09 1o9oA1 ASP 87 HA 0.01 0.11 0.50 -0.75 4.63 4.50 1o9oA1 ASP 87 HB2 0.01 0.01 0.05 -0.04 2.71 2.73 1o9oA1 ASP 87 HB3 0.01 0.06 -0.03 -0.04 2.70 2.70 1o9oA1 ALA 88 H 0.03 0.68 0.22 -0.55 8.40 8.78 1o9oA1 ALA 88 HA 0.03 0.09 0.42 -0.75 4.34 4.13 1o9oA1 ALA 88 HB3 0.04 0.03 0.17 -0.04 1.41 1.60 1o9oA1 PRO 89 HA 0.02 0.08 0.44 -0.51 4.44 4.46 1o9oA1 PRO 89 HB2 0.02 0.03 0.08 -0.04 2.28 2.37 1o9oA1 PRO 89 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 1o9oA1 PRO 89 HG2 0.02 -0.03 0.05 -0.04 2.03 2.02 1o9oA1 PRO 89 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 1o9oA1 PRO 89 HD2 0.03 0.53 0.11 -0.04 3.68 4.31 1o9oA1 PRO 89 HD3 0.02 0.11 0.07 -0.04 3.65 3.82 1o9oA1 VAL 90 H 0.02 0.21 -0.24 -0.55 8.24 7.68 1o9oA1 VAL 90 HA 0.01 0.15 0.45 -0.75 4.13 3.98 1o9oA1 VAL 90 HB 0.02 0.01 -0.03 -0.04 2.12 2.08 1o9oA1 VAL 90 HG13 0.02 0.03 0.00 -0.04 0.97 0.98 1o9oA1 VAL 90 HG23 0.03 0.01 -0.08 -0.04 0.95 0.86 1o9oA1 VAL 91 H 0.02 0.21 -0.31 -0.55 8.24 7.61 1o9oA1 VAL 91 HA 0.02 0.06 0.43 -0.75 4.13 3.88 1o9oA1 VAL 91 HB 0.02 0.15 0.09 -0.04 2.12 2.34 1o9oA1 VAL 91 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 1o9oA1 VAL 91 HG23 0.03 0.03 0.02 -0.04 0.95 0.98 1o9oA1 MET 92 H 0.01 0.43 -0.28 -0.55 8.47 8.09 1o9oA1 MET 92 HA 0.01 0.00 0.44 -0.75 4.52 4.22 1o9oA1 MET 92 HB2 0.01 0.17 0.12 -0.04 2.15 2.41 1o9oA1 MET 92 HB3 0.01 -0.01 0.00 -0.04 2.03 1.99 1o9oA1 MET 92 HG2 0.01 0.07 -0.18 -0.04 2.63 2.49 1o9oA1 MET 92 HG3 0.01 0.00 -0.06 -0.04 2.56 2.48 1o9oA1 MET 92 HE3 0.01 0.01 0.00 -0.04 2.10 2.07 1o9oA1 MET 93 H 0.01 0.31 -0.30 -0.55 8.47 7.94 1o9oA1 MET 93 HA 0.01 0.08 0.47 -0.75 4.52 4.33 1o9oA1 MET 93 HB2 0.01 0.08 0.17 -0.04 2.15 2.36 1o9oA1 MET 93 HB3 0.00 0.10 0.15 -0.04 2.03 2.25 1o9oA1 MET 93 HG2 0.01 0.04 0.10 -0.04 2.63 2.75 1o9oA1 MET 93 HG3 0.01 0.20 0.11 -0.04 2.56 2.84 1o9oA1 MET 93 HE3 0.02 0.01 0.04 -0.04 2.10 2.12 1o9oA1 LEU 94 H 0.01 0.28 -0.34 -0.55 8.37 7.77 1o9oA1 LEU 94 HA 0.00 0.10 0.43 -0.75 4.35 4.13 1o9oA1 LEU 94 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 1o9oA1 LEU 94 HB3 0.01 -0.06 -0.09 -0.04 1.64 1.46 1o9oA1 LEU 94 HG 0.01 0.18 0.02 -0.04 1.64 1.81 1o9oA1 LEU 94 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 1o9oA1 LEU 94 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.74 1o9oA1 LYS 95 H 0.01 0.55 -0.04 -0.55 8.42 8.39 1o9oA1 LYS 95 HA 0.01 0.13 0.33 -0.75 4.32 4.04 1o9oA1 LYS 95 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 1o9oA1 LYS 95 HB3 0.01 -0.01 0.02 -0.04 1.79 1.76 1o9oA1 LYS 95 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 1o9oA1 LYS 95 HG3 0.01 0.33 0.01 -0.04 1.46 1.78 1o9oA1 LYS 95 HD2 0.01 0.01 -0.01 -0.04 1.69 1.67 1o9oA1 LYS 95 HD3 0.01 -0.09 -0.04 -0.04 1.68 1.53 1o9oA1 LYS 95 HE2 0.01 -0.05 -0.08 -0.04 2.99 2.83 1o9oA1 LYS 95 HE3 0.01 0.06 -0.03 -0.04 2.99 2.98 1o9oA1 ARG 96 H 0.01 0.63 -0.23 -0.55 8.46 8.32 1o9oA1 ARG 96 HA 0.01 -0.00 0.44 -0.75 4.34 4.03 1o9oA1 ARG 96 HB2 0.01 0.15 0.12 -0.04 1.90 2.14 1o9oA1 ARG 96 HB3 0.01 -0.05 0.02 -0.04 1.80 1.73 1o9oA1 ARG 96 HG2 0.01 -0.09 0.04 -0.04 1.67 1.58 1o9oA1 ARG 96 HG3 0.01 0.14 0.10 -0.04 1.67 1.88 1o9oA1 ARG 96 HD2 0.01 0.03 -0.07 -0.04 3.22 3.14 1o9oA1 ARG 96 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1o9oA1 ALA 97 H 0.01 0.26 -0.51 -0.55 8.40 7.61 1o9oA1 ALA 97 HA 0.01 0.05 0.50 -0.75 4.34 4.15 1o9oA1 ALA 97 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 1o9oA1 GLY 98 H 0.01 0.33 -0.60 -0.55 8.43 7.61 1o9oA1 GLY 98 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 1o9oA1 GLY 98 HA3 0.01 0.16 0.71 -0.51 4.01 4.38 1o9oA1 ALA 99 H 0.01 0.44 -0.06 -0.55 8.40 8.23 1o9oA1 ALA 99 HA 0.00 0.30 0.38 -0.75 4.34 4.27 1o9oA1 ALA 99 HB3 0.01 -0.06 -0.16 -0.04 1.41 1.16 1o9oA1 THR 100 H 0.00 0.62 0.23 -0.55 8.28 8.59 1o9oA1 THR 100 HA 0.02 0.19 0.84 -0.75 4.39 4.69 1o9oA1 THR 100 HB -0.01 -0.03 -0.04 -0.04 4.32 4.21 1o9oA1 THR 100 HG23 0.03 -0.01 -0.41 -0.04 1.22 0.79 1o9oA1 ILE 101 H 0.02 0.21 0.02 -0.55 8.25 7.96 1o9oA1 ILE 101 HA 0.04 0.16 0.65 -0.75 4.18 4.27 1o9oA1 ILE 101 HB 0.03 -0.01 0.19 -0.04 1.89 2.06 1o9oA1 ILE 101 HG12 0.02 0.05 -0.02 -0.04 1.49 1.50 1o9oA1 ILE 101 HG13 0.02 -0.03 0.00 -0.04 1.21 1.16 1o9oA1 ILE 101 HG23 0.05 -0.02 -0.04 -0.04 0.93 0.88 1o9oA1 ILE 101 HD13 0.02 0.01 -0.17 -0.04 0.88 0.70 1o9oA1 ILE 102 H 0.03 0.37 0.32 -0.55 8.25 8.43 1o9oA1 ILE 102 HA 0.06 0.12 0.43 -0.75 4.18 4.04 1o9oA1 ILE 102 HB -0.08 -0.02 0.04 -0.04 1.89 1.79 1o9oA1 ILE 102 HG12 -0.23 -0.08 -0.01 -0.04 1.49 1.13 1o9oA1 ILE 102 HG13 -0.10 0.07 0.02 -0.04 1.21 1.16 1o9oA1 ILE 102 HG23 -0.02 0.03 -0.33 -0.04 0.93 0.57 1o9oA1 ILE 102 HD13 -0.57 0.01 -0.11 -0.04 0.88 0.17 1o9oA1 GLY 103 H 0.12 0.25 -0.09 -0.55 8.43 8.16 1o9oA1 GLY 103 HA2 0.14 0.01 0.31 -0.51 4.01 3.96 1o9oA1 GLY 103 HA3 0.22 0.15 0.68 -0.51 4.01 4.55 1o9oA1 LYS 104 H 0.22 0.49 0.30 -0.55 8.42 8.87 1o9oA1 LYS 104 HA 0.06 0.29 1.04 -0.75 4.32 4.96 1o9oA1 LYS 104 HB2 0.08 -0.14 0.19 -0.04 1.87 1.96 1o9oA1 LYS 104 HB3 0.04 0.02 0.09 -0.04 1.79 1.89 1o9oA1 LYS 104 HG2 0.08 -0.10 -0.06 -0.04 1.46 1.33 1o9oA1 LYS 104 HG3 0.05 0.29 0.03 -0.04 1.46 1.79 1o9oA1 LYS 104 HD2 0.06 0.01 -0.15 -0.04 1.69 1.57 1o9oA1 LYS 104 HD3 0.05 -0.04 -0.12 -0.04 1.68 1.52 1o9oA1 LYS 104 HE2 0.03 -0.02 -0.09 -0.04 2.99 2.87 1o9oA1 LYS 104 HE3 0.04 0.01 -0.06 -0.04 2.99 2.93 1o9oA1 THR 105 H -0.09 0.36 -0.04 -0.55 8.28 7.97 1o9oA1 THR 105 HA -0.38 0.15 0.80 -0.75 4.39 4.20 1o9oA1 THR 105 HB -0.35 -0.06 -0.17 -0.04 4.32 3.70 1o9oA1 THR 105 HG23 -0.75 0.01 -0.27 -0.04 1.22 0.17 1o9oA1 THR 106 H -0.15 0.67 0.23 -0.55 8.28 8.48 1o9oA1 THR 106 HA -0.04 0.03 0.35 -0.75 4.39 3.97 1o9oA1 THR 106 HB -0.03 -0.01 0.03 -0.04 4.32 4.27 1o9oA1 THR 106 HG23 -0.01 0.09 -0.27 -0.04 1.22 0.99 1o9oA1 THR 107 H -0.04 0.29 0.20 -0.55 8.28 8.18 1o9oA1 THR 107 HA -0.03 0.22 0.83 -0.75 4.39 4.66 1o9oA1 THR 107 HB -0.03 -0.05 -0.10 -0.04 4.32 4.11 1o9oA1 THR 107 HG23 -0.05 -0.00 -0.29 -0.04 1.22 0.83 1o9oA1 THR 108 H -0.00 0.22 0.21 -0.55 8.28 8.16 1o9oA1 THR 108 HA -0.02 0.23 0.43 -0.75 4.39 4.28 1o9oA1 THR 108 HB 0.01 -0.02 -0.20 -0.04 4.32 4.06 1o9oA1 THR 108 HG23 0.03 0.04 -0.12 -0.04 1.22 1.12 1o9oA1 ALA 109 H -0.06 0.22 0.19 -0.55 8.40 8.20 1o9oA1 ALA 109 HA -0.31 0.18 0.40 -0.75 4.34 3.85 1o9oA1 ALA 109 HB3 -0.14 -0.00 0.17 -0.04 1.41 1.40 1o9oA1 PHE 110 H -0.54 0.70 0.31 -0.55 8.34 8.26 1o9oA1 PHE 110 HA -0.10 0.03 0.30 -0.75 4.62 4.10 1o9oA1 PHE 110 HB2 -0.17 0.06 -0.13 -0.04 3.15 2.87 1o9oA1 PHE 110 HB3 -0.19 0.04 0.11 -0.04 3.06 2.98 1o9oA1 PHE 110 HD2 -0.09 -0.00 -0.09 -0.04 7.28 7.06 1o9oA1 PHE 110 HE2 -0.06 0.00 -0.04 -0.04 7.38 7.24 1o9oA1 PHE 110 HZ 0.24 -0.02 -0.06 -0.04 7.32 7.44 1o9oA1 ALA 111 H -0.03 0.59 -0.38 -0.55 8.40 8.03 1o9oA1 ALA 111 HA 0.04 -0.05 0.19 -0.75 4.34 3.76 1o9oA1 ALA 111 HB3 0.12 0.01 -0.08 -0.04 1.41 1.41 1o9oA1 SER 112 H -0.00 0.28 -0.56 -0.55 8.46 7.63 1o9oA1 SER 112 HA 0.18 0.21 0.90 -0.75 4.49 5.04 1o9oA1 SER 112 HB2 -0.20 0.20 -0.08 -0.04 3.95 3.83 1o9oA1 SER 112 HB3 -0.00 -0.12 0.11 -0.04 3.93 3.88 1o9oA1 ARG 113 H 0.05 0.10 0.05 -0.55 8.46 8.12 1o9oA1 ARG 113 HA 0.07 0.21 0.67 -0.75 4.34 4.53 1o9oA1 ARG 113 HB2 0.05 -0.05 -0.03 -0.04 1.90 1.83 1o9oA1 ARG 113 HB3 0.05 0.05 0.04 -0.04 1.80 1.90 1o9oA1 ARG 113 HG2 0.08 0.01 -0.12 -0.04 1.67 1.60 1o9oA1 ARG 113 HG3 0.08 -0.00 -0.04 -0.04 1.67 1.67 1o9oA1 ARG 113 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 1o9oA1 ARG 113 HD3 0.05 0.01 -0.03 -0.04 3.22 3.21 1o9oA1 ASP 114 H 0.03 -0.03 -0.05 -0.55 8.40 7.80 1o9oA1 ASP 114 HA 0.02 0.18 0.48 -0.75 4.63 4.55 1o9oA1 ASP 114 HB2 0.00 -0.09 0.20 -0.04 2.71 2.79 1o9oA1 ASP 114 HB3 0.00 0.20 0.08 -0.04 2.70 2.94 1o9oA1 PRO 115 HA 0.03 -0.05 0.34 -0.51 4.44 4.24 1o9oA1 PRO 115 HB2 0.02 0.05 0.01 -0.04 2.28 2.31 1o9oA1 PRO 115 HB3 0.03 0.09 0.01 -0.04 2.02 2.10 1o9oA1 PRO 115 HG2 0.02 0.05 -0.15 -0.04 2.03 1.91 1o9oA1 PRO 115 HG3 0.04 -0.04 -0.11 -0.04 2.03 1.87 1o9oA1 PRO 115 HD2 0.02 0.05 0.18 -0.04 3.68 3.90 1o9oA1 PRO 115 HD3 0.03 0.20 0.30 -0.04 3.65 4.14 1o9oA1 THR 116 H 0.02 0.08 0.11 -0.55 8.28 7.94 1o9oA1 THR 116 HA -0.00 0.19 0.76 -0.75 4.39 4.58 1o9oA1 THR 116 HB -0.00 -0.07 0.15 -0.04 4.32 4.36 1o9oA1 THR 116 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.93 1o9oA1 ALA 117 H 0.00 0.08 0.13 -0.55 8.40 8.07 1o9oA1 ALA 117 HA 0.02 0.18 0.61 -0.75 4.34 4.39 1o9oA1 ALA 117 HB3 -0.05 -0.00 0.06 -0.04 1.41 1.38 1o9oA1 THR 118 H 0.04 -0.23 -0.18 -0.55 8.28 7.36 1o9oA1 THR 118 HA 0.11 0.36 0.44 -0.75 4.39 4.55 1o9oA1 THR 118 HB 0.01 -0.15 -0.09 -0.04 4.32 4.05 1o9oA1 THR 118 HG23 -0.01 0.03 -0.30 -0.04 1.22 0.90 1o9oA1 LEU 119 H 0.02 0.55 0.29 -0.55 8.37 8.68 1o9oA1 LEU 119 HA 0.04 0.18 0.88 -0.75 4.35 4.69 1o9oA1 LEU 119 HB2 -0.03 0.02 0.13 -0.04 1.64 1.72 1o9oA1 LEU 119 HB3 0.02 -0.01 0.17 -0.04 1.64 1.78 1o9oA1 LEU 119 HG 0.14 0.11 -0.10 -0.04 1.64 1.76 1o9oA1 LEU 119 HD13 0.03 0.06 0.07 -0.04 0.93 1.05 1o9oA1 LEU 119 HD23 0.05 0.04 -0.05 -0.04 0.89 0.89 1o9oA1 ASN 120 H 0.06 0.52 0.05 -0.55 8.53 8.61 1o9oA1 ASN 120 HA 0.05 0.10 0.45 -0.75 4.76 4.61 1o9oA1 ASN 120 HB2 0.09 0.12 -0.54 -0.04 2.88 2.51 1o9oA1 ASN 120 HB3 0.10 0.03 -0.07 -0.04 2.79 2.81 1o9oA1 ASN 120 HD21 0.11 0.46 -0.04 -0.04 7.03 7.52 1o9oA1 ASN 120 HD22 0.07 0.17 -0.09 -0.04 7.74 7.85 1o9oA1 PRO 121 HA -0.07 0.05 0.29 -0.51 4.44 4.19 1o9oA1 PRO 121 HB2 -0.33 0.12 -0.09 -0.04 2.28 1.93 1o9oA1 PRO 121 HB3 -0.14 0.03 -0.04 -0.04 2.02 1.82 1o9oA1 PRO 121 HG2 -0.05 0.07 0.02 -0.04 2.03 2.02 1o9oA1 PRO 121 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 1o9oA1 PRO 121 HD2 0.07 0.10 0.16 -0.04 3.68 3.97 1o9oA1 PRO 121 HD3 0.02 0.14 0.28 -0.04 3.65 4.05 1o9oA1 HIS 122 H 0.02 0.13 -0.24 -0.55 8.41 7.78 1o9oA1 HIS 122 HA -0.01 0.09 0.42 -0.75 4.63 4.38 1o9oA1 HIS 122 HB2 -0.02 -0.03 0.01 -0.04 3.26 3.18 1o9oA1 HIS 122 HB3 -0.03 0.14 0.11 -0.04 3.20 3.38 1o9oA1 HIS 122 HD2 0.02 -0.08 0.05 -0.04 6.97 6.92 1o9oA1 HIS 122 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 1o9oA1 ASN 123 H 0.07 0.35 -0.69 -0.55 8.53 7.71 1o9oA1 ASN 123 HA 0.06 0.04 0.46 -0.75 4.76 4.56 1o9oA1 ASN 123 HB2 0.02 0.23 -0.40 -0.04 2.88 2.68 1o9oA1 ASN 123 HB3 0.10 -0.07 0.01 -0.04 2.79 2.79 1o9oA1 ASN 123 HD21 0.10 -0.06 0.00 -0.04 7.03 7.03 1o9oA1 ASN 123 HD22 -0.02 0.11 -0.02 -0.04 7.74 7.77 1o9oA1 THR 124 H 0.03 0.19 0.07 -0.55 8.28 8.02 1o9oA1 THR 124 HA 0.02 0.14 0.35 -0.75 4.39 4.15 1o9oA1 THR 124 HB 0.01 -0.08 0.09 -0.04 4.32 4.29 1o9oA1 THR 124 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 1o9oA1 GLY 125 H 0.09 0.03 -0.66 -0.55 8.43 7.34 1o9oA1 GLY 125 HA2 -0.03 0.15 0.70 -0.51 4.01 4.33 1o9oA1 GLY 125 HA3 -0.04 -0.05 0.31 -0.51 4.01 3.72 1o9oA1 HIS 126 H 0.11 0.69 -0.03 -0.55 8.41 8.64 1o9oA1 HIS 126 HA -0.02 -0.13 1.06 -0.75 4.63 4.79 1o9oA1 HIS 126 HB2 -0.01 0.11 0.03 -0.04 3.26 3.35 1o9oA1 HIS 126 HB3 -0.06 0.13 -0.08 -0.04 3.20 3.15 1o9oA1 HIS 126 HD2 -0.01 -0.09 -0.18 -0.04 6.97 6.65 1o9oA1 HIS 126 HE1 -0.04 -0.09 -0.03 -0.04 7.75 7.55 1o9oA1 SER 127 H 0.04 0.64 0.14 -0.55 8.46 8.73 1o9oA1 SER 127 HA 0.05 0.22 0.55 -0.75 4.49 4.56 1o9oA1 SER 127 HB2 0.03 -0.01 0.01 -0.04 3.95 3.95 1o9oA1 SER 127 HB3 0.03 0.05 0.07 -0.04 3.93 4.04 1o9oA1 PRO 128 HA 0.13 0.14 0.42 -0.51 4.44 4.62 1o9oA1 PRO 128 HB2 0.04 -0.02 -0.03 -0.04 2.28 2.23 1o9oA1 PRO 128 HB3 0.04 0.14 -0.38 -0.04 2.02 1.78 1o9oA1 PRO 128 HG2 0.05 0.14 -0.17 -0.04 2.03 2.01 1o9oA1 PRO 128 HG3 0.03 -0.03 -0.30 -0.04 2.03 1.68 1o9oA1 PRO 128 HD2 0.07 0.01 0.12 -0.04 3.68 3.83 1o9oA1 PRO 128 HD3 0.05 0.33 -0.05 -0.04 3.65 3.94 1o9oA1 GLY 129 H 0.19 0.01 -0.32 -0.55 8.43 7.76 1o9oA1 GLY 129 HA2 0.37 0.23 0.26 -0.51 4.01 4.36 1o9oA1 GLY 129 HA3 0.24 0.10 0.56 -0.51 4.01 4.40 1o9oA1 GLY 130 H 0.07 0.37 0.15 -0.55 8.43 8.48 1o9oA1 GLY 130 HA2 0.05 -0.03 0.39 -0.51 4.01 3.92 1o9oA1 GLY 130 HA3 0.07 0.08 0.24 -0.51 4.01 3.89 1o9oA1 ALA 131 H 0.09 0.01 0.20 -0.55 8.40 8.16 1o9oA1 ALA 131 HA 0.05 0.12 0.38 -0.75 4.34 4.13 1o9oA1 ALA 131 HB3 0.08 0.06 0.02 -0.04 1.41 1.53 1o9oA1 SER 132 H 0.08 0.36 -0.07 -0.55 8.46 8.28 1o9oA1 SER 132 HA -0.02 0.09 0.64 -0.75 4.49 4.45 1o9oA1 SER 132 HB2 0.17 0.28 0.18 -0.04 3.95 4.54 1o9oA1 SER 132 HB3 -0.08 -0.07 0.19 -0.04 3.93 3.93 1o9oA1 SER 133 H -0.02 0.30 -0.78 -0.55 8.46 7.42 1o9oA1 SER 133 HA -0.03 0.19 0.02 -0.75 4.49 3.92 1o9oA1 SER 133 HB2 -0.03 -0.13 -0.07 -0.04 3.95 3.68 1o9oA1 SER 133 HB3 -0.01 0.08 -0.12 -0.04 3.93 3.85 1o9oA1 GLY 134 H -0.11 0.36 -0.15 -0.55 8.43 7.98 1o9oA1 GLY 134 HA2 -0.16 0.09 0.47 -0.51 4.01 3.90 1o9oA1 GLY 134 HA3 -0.21 0.03 0.39 -0.51 4.01 3.71 1o9oA1 SER 135 H -0.28 0.14 -0.23 -0.55 8.46 7.54 1o9oA1 SER 135 HA -0.34 0.01 0.31 -0.75 4.49 3.71 1o9oA1 SER 135 HB2 -0.66 0.05 -0.01 -0.04 3.95 3.29 1o9oA1 SER 135 HB3 -0.56 -0.01 -0.23 -0.04 3.93 3.10 1o9oA1 ALA 136 H -0.58 0.46 -0.23 -0.55 8.40 7.51 1o9oA1 ALA 136 HA -0.40 0.03 0.26 -0.75 4.34 3.48 1o9oA1 ALA 136 HB3 -0.13 0.06 -0.21 -0.04 1.41 1.09 1o9oA1 ALA 137 H -0.15 0.53 -0.13 -0.55 8.40 8.11 1o9oA1 ALA 137 HA -0.03 0.07 0.40 -0.75 4.34 4.03 1o9oA1 ALA 137 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 1o9oA1 ALA 138 H -0.18 0.66 -0.19 -0.55 8.40 8.14 1o9oA1 ALA 138 HA -0.03 0.02 0.37 -0.75 4.34 3.94 1o9oA1 ALA 138 HB3 -0.19 -0.02 -0.02 -0.04 1.41 1.14 1o9oA1 VAL 139 H -0.11 0.52 -0.21 -0.55 8.24 7.90 1o9oA1 VAL 139 HA -0.01 0.06 0.48 -0.75 4.13 3.91 1o9oA1 VAL 139 HB 0.01 0.11 -0.00 -0.04 2.12 2.19 1o9oA1 VAL 139 HG13 0.05 0.01 -0.29 -0.04 0.97 0.70 1o9oA1 VAL 139 HG23 0.01 0.02 -0.20 -0.04 0.95 0.73 1o9oA1 GLY 140 H -0.03 0.46 -0.26 -0.55 8.43 8.05 1o9oA1 GLY 140 HA2 0.03 0.10 0.46 -0.51 4.01 4.10 1o9oA1 GLY 140 HA3 0.02 0.09 0.32 -0.51 4.01 3.93 1o9oA1 ALA 141 H -0.04 0.25 -0.34 -0.55 8.40 7.72 1o9oA1 ALA 141 HA -0.10 0.14 0.61 -0.75 4.34 4.24 1o9oA1 ALA 141 HB3 -0.04 -0.03 0.08 -0.04 1.41 1.38 1o9oA1 GLY 142 H -0.02 0.27 -0.67 -0.55 8.43 7.46 1o9oA1 GLY 142 HA2 -0.01 -0.09 0.23 -0.51 4.01 3.63 1o9oA1 GLY 142 HA3 -0.02 0.12 0.33 -0.51 4.01 3.92 1o9oA1 MET 143 H -0.00 0.49 -0.13 -0.55 8.47 8.28 1o9oA1 MET 143 HA -0.01 0.10 0.43 -0.75 4.52 4.29 1o9oA1 MET 143 HB2 0.09 0.01 0.00 -0.04 2.15 2.21 1o9oA1 MET 143 HB3 0.07 -0.11 -0.12 -0.04 2.03 1.83 1o9oA1 MET 143 HG2 0.01 0.17 -0.28 -0.04 2.63 2.49 1o9oA1 MET 143 HG3 0.02 0.08 -0.18 -0.04 2.56 2.44 1o9oA1 MET 143 HE3 0.03 0.01 -0.12 -0.04 2.10 1.98 1o9oA1 ILE 144 H 0.01 0.25 -0.07 -0.55 8.25 7.89 1o9oA1 ILE 144 HA -0.01 0.21 0.77 -0.75 4.18 4.39 1o9oA1 ILE 144 HB 0.02 0.13 -0.01 -0.04 1.89 1.99 1o9oA1 ILE 144 HG12 0.05 -0.06 -0.31 -0.04 1.49 1.12 1o9oA1 ILE 144 HG13 0.01 0.01 -0.24 -0.04 1.21 0.94 1o9oA1 ILE 144 HG23 0.07 -0.03 -0.37 -0.04 0.93 0.56 1o9oA1 ILE 144 HD13 0.02 0.03 -0.08 -0.04 0.88 0.81 1o9oA1 PRO 145 HA -0.01 0.29 0.59 -0.51 4.44 4.80 1o9oA1 PRO 145 HB2 -0.02 -0.14 -0.03 -0.04 2.28 2.06 1o9oA1 PRO 145 HB3 -0.02 0.01 -0.14 -0.04 2.02 1.83 1o9oA1 PRO 145 HG2 -0.01 0.14 0.05 -0.04 2.03 2.17 1o9oA1 PRO 145 HG3 -0.02 -0.05 0.10 -0.04 2.03 2.03 1o9oA1 PRO 145 HD2 -0.02 0.25 0.33 -0.04 3.68 4.20 1o9oA1 PRO 145 HD3 -0.02 0.14 0.14 -0.04 3.65 3.87 1o9oA1 LEU 146 H 0.01 0.28 -0.09 -0.55 8.37 8.02 1o9oA1 LEU 146 HA 0.03 0.37 0.76 -0.75 4.35 4.76 1o9oA1 LEU 146 HB2 -0.00 0.01 -0.26 -0.04 1.64 1.35 1o9oA1 LEU 146 HB3 0.01 -0.00 -0.08 -0.04 1.64 1.52 1o9oA1 LEU 146 HG 0.02 -0.04 -0.08 -0.04 1.64 1.50 1o9oA1 LEU 146 HD13 -0.00 0.08 0.07 -0.04 0.93 1.04 1o9oA1 LEU 146 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.72 1o9oA1 ALA 147 H 0.09 0.39 0.34 -0.55 8.40 8.68 1o9oA1 ALA 147 HA 0.02 0.16 0.81 -0.75 4.34 4.58 1o9oA1 ALA 147 HB3 -0.05 0.00 -0.04 -0.04 1.41 1.28 1o9oA1 LEU 148 H 0.04 0.58 0.42 -0.55 8.37 8.86 1o9oA1 LEU 148 HA 0.14 0.37 1.15 -0.75 4.35 5.26 1o9oA1 LEU 148 HB2 0.05 -0.12 0.23 -0.04 1.64 1.76 1o9oA1 LEU 148 HB3 0.07 0.05 0.15 -0.04 1.64 1.86 1o9oA1 LEU 148 HG 0.03 -0.01 -0.06 -0.04 1.64 1.56 1o9oA1 LEU 148 HD13 0.03 0.00 -0.10 -0.04 0.93 0.83 1o9oA1 LEU 148 HD23 0.03 0.02 -0.05 -0.04 0.89 0.85 1o9oA1 GLY 149 H 0.18 0.56 0.31 -0.55 8.43 8.93 1o9oA1 GLY 149 HA2 0.12 0.04 0.68 -0.51 4.01 4.34 1o9oA1 GLY 149 HA3 0.39 0.07 0.30 -0.51 4.01 4.25 1o9oA1 THR 150 H 0.15 0.25 0.15 -0.55 8.28 8.29 1o9oA1 THR 150 HA 0.10 0.27 0.81 -0.75 4.39 4.81 1o9oA1 THR 150 HB 0.11 0.03 -0.06 -0.04 4.32 4.35 1o9oA1 THR 150 HG23 0.09 -0.01 -0.34 -0.04 1.22 0.92 1o9oA1 GLN 151 H 0.11 0.81 0.27 -0.55 8.47 9.11 1o9oA1 GLN 151 HA 0.10 -0.12 0.90 -0.75 4.36 4.48 1o9oA1 GLN 151 HB2 0.08 -0.05 -0.30 -0.04 2.15 1.84 1o9oA1 GLN 151 HB3 0.10 0.24 -0.04 -0.04 2.02 2.27 1o9oA1 GLN 151 HG2 0.09 0.23 -0.60 -0.04 2.40 2.08 1o9oA1 GLN 151 HG3 0.08 -0.49 -0.17 -0.04 2.39 1.77 1o9oA1 GLN 151 HE21 0.13 0.05 -0.13 -0.04 6.97 6.98 1o9oA1 GLN 151 HE22 0.13 0.12 -0.24 -0.04 7.69 7.66 1o9oA1 THR 152 H 0.08 -0.20 0.14 -0.55 8.28 7.75 1o9oA1 THR 152 HA 0.04 0.27 0.62 -0.75 4.39 4.57 1o9oA1 THR 152 HB -0.10 -0.04 0.09 -0.04 4.32 4.23 1o9oA1 THR 152 HG23 -0.41 0.01 -0.07 -0.04 1.22 0.72 1o9oA1 GLY 153 H 0.04 -0.20 0.17 -0.55 8.43 7.89 1o9oA1 GLY 153 HA2 -0.08 0.29 0.85 -0.51 4.01 4.56 1o9oA1 GLY 153 HA3 -0.02 0.04 0.33 -0.51 4.01 3.86 1o9oA1 GLY 154 H 0.05 0.02 0.19 -0.55 8.43 8.14 1o9oA1 GLY 154 HA2 0.07 0.17 0.45 -0.51 4.01 4.19 1o9oA1 GLY 154 HA3 0.05 0.11 0.37 -0.51 4.01 4.03 1o9oA1 SER 155 H 0.08 -0.08 0.26 -0.55 8.46 8.17 1o9oA1 SER 155 HA 0.08 0.51 0.71 -0.75 4.49 5.04 1o9oA1 SER 155 HB2 0.12 0.14 0.36 -0.04 3.95 4.53 1o9oA1 SER 155 HB3 0.12 -0.04 0.33 -0.04 3.93 4.30 1o9oA1 VAL 156 H 0.07 -0.10 -0.64 -0.55 8.24 7.02 1o9oA1 VAL 156 HA 0.29 0.23 0.84 -0.75 4.13 4.74 1o9oA1 VAL 156 HB -0.02 -0.05 -0.17 -0.04 2.12 1.84 1o9oA1 VAL 156 HG13 -0.46 0.05 -0.40 -0.04 0.97 0.13 1o9oA1 VAL 156 HG23 0.08 0.03 -0.55 -0.04 0.95 0.46 1o9oA1 ILE 157 H 0.02 -0.02 -0.09 -0.55 8.25 7.61 1o9oA1 ILE 157 HA -0.04 0.10 0.21 -0.75 4.18 3.69 1o9oA1 ILE 157 HB 0.05 -0.04 0.06 -0.04 1.89 1.92 1o9oA1 ILE 157 HG12 0.02 -0.11 -0.10 -0.04 1.49 1.26 1o9oA1 ILE 157 HG13 0.05 0.08 -0.13 -0.04 1.21 1.18 1o9oA1 ILE 157 HG23 0.02 0.05 -0.21 -0.04 0.93 0.75 1o9oA1 ILE 157 HD13 -0.05 0.02 -0.41 -0.04 0.88 0.40 1o9oA1 ARG 158 H -0.00 0.23 -0.00 -0.55 8.46 8.13 1o9oA1 ARG 158 HA -0.19 0.17 0.33 -0.75 4.34 3.89 1o9oA1 ARG 158 HB2 -0.07 -0.08 0.13 -0.04 1.90 1.83 1o9oA1 ARG 158 HB3 -0.10 0.13 0.12 -0.04 1.80 1.91 1o9oA1 ARG 158 HG2 -0.77 0.02 -0.20 -0.04 1.67 0.68 1o9oA1 ARG 158 HG3 -0.71 -0.03 0.01 -0.04 1.67 0.89 1o9oA1 ARG 158 HD2 -0.01 -0.10 -0.14 -0.04 3.22 2.93 1o9oA1 ARG 158 HD3 -0.02 -0.06 -0.24 -0.04 3.22 2.85 1o9oA1 PRO 159 HA 0.03 0.16 0.40 -0.51 4.44 4.53 1o9oA1 PRO 159 HB2 0.07 0.06 -0.27 -0.04 2.28 2.10 1o9oA1 PRO 159 HB3 0.06 -0.10 -0.29 -0.04 2.02 1.65 1o9oA1 PRO 159 HG2 0.34 0.17 -0.30 -0.04 2.03 2.21 1o9oA1 PRO 159 HG3 0.16 -0.01 -0.36 -0.04 2.03 1.78 1o9oA1 PRO 159 HD2 0.05 -0.10 -0.55 -0.04 3.68 3.04 1o9oA1 PRO 159 HD3 0.01 0.26 -0.01 -0.04 3.65 3.87 1o9oA1 ALA 160 H 0.18 0.36 -0.49 -0.55 8.40 7.90 1o9oA1 ALA 160 HA 0.25 0.04 0.31 -0.75 4.34 4.19 1o9oA1 ALA 160 HB3 0.09 0.06 -0.15 -0.04 1.41 1.38 1o9oA1 ALA 161 H 0.01 0.45 -0.27 -0.55 8.40 8.04 1o9oA1 ALA 161 HA 0.04 0.02 0.30 -0.75 4.34 3.95 1o9oA1 ALA 161 HB3 -0.00 -0.00 -0.04 -0.04 1.41 1.32 1o9oA1 TYR 162 H 0.06 0.56 -0.10 -0.55 8.29 8.25 1o9oA1 TYR 162 HA 0.01 0.01 0.33 -0.75 4.56 4.15 1o9oA1 TYR 162 HB2 0.06 0.15 -0.06 -0.04 3.06 3.17 1o9oA1 TYR 162 HB3 0.05 0.03 -0.15 -0.04 2.98 2.87 1o9oA1 TYR 162 HD2 0.04 -0.02 -0.24 -0.04 7.15 6.89 1o9oA1 TYR 162 HE2 0.05 0.11 -0.12 -0.04 6.85 6.85 1o9oA1 CYS 163 H 0.17 0.39 -0.48 -0.55 8.50 8.03 1o9oA1 CYS 163 HA 0.25 0.08 0.72 -0.75 4.58 4.88 1o9oA1 CYS 163 HB2 0.13 0.04 -0.04 -0.04 2.97 3.05 1o9oA1 CYS 163 HB3 0.13 -0.03 0.05 -0.04 2.97 3.08 1o9oA1 GLY 164 H 0.06 0.30 -0.47 -0.55 8.43 7.78 1o9oA1 GLY 164 HA2 0.00 -0.08 0.26 -0.51 4.01 3.68 1o9oA1 GLY 164 HA3 -0.02 -0.00 0.35 -0.51 4.01 3.83 1o9oA1 THR 165 H 0.10 0.59 0.00 -0.55 8.28 8.42 1o9oA1 THR 165 HA 0.06 0.24 1.02 -0.75 4.39 4.95 1o9oA1 THR 165 HB 0.10 0.13 0.09 -0.04 4.32 4.60 1o9oA1 THR 165 HG23 0.11 0.00 -0.24 -0.04 1.22 1.05 1o9oA1 ALA 166 H 0.02 0.33 0.14 -0.55 8.40 8.33 1o9oA1 ALA 166 HA -0.02 0.37 0.62 -0.75 4.34 4.55 1o9oA1 ALA 166 HB3 -0.05 -0.04 -0.31 -0.04 1.41 0.96 1o9oA1 ALA 167 H -0.08 0.31 0.29 -0.55 8.40 8.38 1o9oA1 ALA 167 HA -0.22 0.17 0.60 -0.75 4.34 4.14 1o9oA1 ALA 167 HB3 -0.40 0.01 -0.13 -0.04 1.41 0.86 1o9oA1 ILE 168 H -0.27 0.54 0.30 -0.55 8.25 8.28 1o9oA1 ILE 168 HA -0.09 0.35 0.91 -0.75 4.18 4.60 1o9oA1 ILE 168 HB -0.07 0.00 -0.13 -0.04 1.89 1.65 1o9oA1 ILE 168 HG12 -0.03 -0.05 -0.50 -0.04 1.49 0.87 1o9oA1 ILE 168 HG13 -0.03 0.24 -0.08 -0.04 1.21 1.30 1o9oA1 ILE 168 HG23 -0.11 -0.02 -0.06 -0.04 0.93 0.70 1o9oA1 ILE 168 HD13 -0.00 -0.04 -0.17 -0.04 0.88 0.63 1o9oA1 LYS 169 H -0.03 0.70 0.23 -0.55 8.42 8.76 1o9oA1 LYS 169 HA -0.01 0.16 0.82 -0.75 4.32 4.53 1o9oA1 LYS 169 HB2 0.01 -0.18 -0.06 -0.04 1.87 1.60 1o9oA1 LYS 169 HB3 0.05 -0.02 0.19 -0.04 1.79 1.97 1o9oA1 LYS 169 HG2 0.10 0.28 -0.19 -0.04 1.46 1.61 1o9oA1 LYS 169 HG3 0.08 -0.10 -0.13 -0.04 1.46 1.27 1o9oA1 LYS 169 HD2 0.15 0.08 -0.10 -0.04 1.69 1.78 1o9oA1 LYS 169 HD3 0.12 -0.19 -0.14 -0.04 1.68 1.43 1o9oA1 LYS 169 HE2 0.20 -0.06 -0.26 -0.04 2.99 2.83 1o9oA1 LYS 169 HE3 0.14 -0.11 -0.06 -0.04 2.99 2.92 1o9oA1 PRO 170 HA 0.04 -0.06 0.37 -0.51 4.44 4.28 1o9oA1 PRO 170 HB2 0.04 0.08 -0.00 -0.04 2.28 2.36 1o9oA1 PRO 170 HB3 0.05 -0.07 0.11 -0.04 2.02 2.08 1o9oA1 PRO 170 HG2 -0.02 0.04 -0.01 -0.04 2.03 2.00 1o9oA1 PRO 170 HG3 -0.04 -0.04 -0.04 -0.04 2.03 1.87 1o9oA1 PRO 170 HD2 0.01 0.52 0.26 -0.04 3.68 4.43 1o9oA1 PRO 170 HD3 -0.04 0.17 -0.03 -0.04 3.65 3.71 1o9oA1 SER 171 H -0.00 -0.05 0.15 -0.55 8.46 8.01 1o9oA1 SER 171 HA 0.10 0.48 0.50 -0.75 4.49 4.81 1o9oA1 SER 171 HB2 -0.25 -0.03 0.13 -0.04 3.95 3.75 1o9oA1 SER 171 HB3 -0.73 0.12 0.12 -0.04 3.93 3.40 1o9oA1 PHE 172 H 0.52 0.41 0.29 -0.55 8.34 9.00 1o9oA1 PHE 172 HA 0.14 0.02 0.39 -0.75 4.62 4.42 1o9oA1 PHE 172 HB2 0.20 0.08 0.21 -0.04 3.15 3.60 1o9oA1 PHE 172 HB3 0.29 -0.06 0.12 -0.04 3.06 3.36 1o9oA1 PHE 172 HD2 0.10 -0.02 -0.05 -0.04 7.28 7.26 1o9oA1 PHE 172 HE2 0.09 -0.04 -0.29 -0.04 7.38 7.09 1o9oA1 PHE 172 HZ 0.12 0.13 -0.01 -0.04 7.32 7.52 1o9oA1 ARG 173 H -0.42 0.18 0.18 -0.55 8.46 7.84 1o9oA1 ARG 173 HA -0.30 0.02 0.29 -0.75 4.34 3.60 1o9oA1 ARG 173 HB2 -0.05 0.23 -0.00 -0.04 1.90 2.04 1o9oA1 ARG 173 HB3 -0.13 -0.06 0.10 -0.04 1.80 1.67 1o9oA1 ARG 173 HG2 -0.65 -0.01 -0.01 -0.04 1.67 0.95 1o9oA1 ARG 173 HG3 -1.51 -0.01 -0.30 -0.04 1.67 -0.20 1o9oA1 ARG 173 HD2 0.14 0.01 -0.06 -0.04 3.22 3.27 1o9oA1 ARG 173 HD3 0.05 0.02 -0.08 -0.04 3.22 3.18 1o9oA1 MET 174 H 0.01 0.50 -0.47 -0.55 8.47 7.96 1o9oA1 MET 174 HA 0.02 0.03 0.40 -0.75 4.52 4.21 1o9oA1 MET 174 HB2 0.02 0.13 0.08 -0.04 2.15 2.33 1o9oA1 MET 174 HB3 0.04 -0.08 0.05 -0.04 2.03 2.00 1o9oA1 MET 174 HG2 0.06 0.04 0.01 -0.04 2.63 2.69 1o9oA1 MET 174 HG3 0.02 -0.03 0.03 -0.04 2.56 2.54 1o9oA1 MET 174 HE3 0.14 0.01 -0.11 -0.04 2.10 2.10 1o9oA1 LEU 175 H 0.01 0.09 -0.09 -0.55 8.37 7.83 1o9oA1 LEU 175 HA 0.01 0.20 0.70 -0.75 4.35 4.51 1o9oA1 LEU 175 HB2 0.01 -0.09 0.07 -0.04 1.64 1.59 1o9oA1 LEU 175 HB3 0.01 0.04 -0.03 -0.04 1.64 1.62 1o9oA1 LEU 175 HG 0.01 -0.07 -0.09 -0.04 1.64 1.45 1o9oA1 LEU 175 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.76 1o9oA1 LEU 175 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.79 1o9oA1 PRO 176 HA -0.02 0.09 0.45 -0.51 4.44 4.45 1o9oA1 PRO 176 HB2 0.01 -0.16 0.06 -0.04 2.28 2.14 1o9oA1 PRO 176 HB3 0.00 0.12 0.11 -0.04 2.02 2.21 1o9oA1 PRO 176 HG2 0.01 -0.09 0.05 -0.04 2.03 1.97 1o9oA1 PRO 176 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 1o9oA1 PRO 176 HD2 0.01 0.06 0.19 -0.04 3.68 3.89 1o9oA1 PRO 176 HD3 0.01 0.28 0.19 -0.04 3.65 4.09 1o9oA1 THR 177 H 0.00 0.19 0.13 -0.55 8.28 8.04 1o9oA1 THR 177 HA 0.04 0.17 0.65 -0.75 4.39 4.50 1o9oA1 THR 177 HB 0.08 0.00 0.12 -0.04 4.32 4.48 1o9oA1 THR 177 HG23 0.06 0.03 -0.16 -0.04 1.22 1.11 1o9oA1 VAL 178 H 0.02 0.04 -0.39 -0.55 8.24 7.36 1o9oA1 VAL 178 HA 0.03 0.05 0.49 -0.75 4.13 3.94 1o9oA1 VAL 178 HB 0.02 -0.01 0.09 -0.04 2.12 2.18 1o9oA1 VAL 178 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 1o9oA1 VAL 178 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 1o9oA1 GLY 179 H 0.04 0.14 0.17 -0.55 8.43 8.24 1o9oA1 GLY 179 HA2 0.06 0.02 0.31 -0.51 4.01 3.89 1o9oA1 GLY 179 HA3 0.05 0.04 0.49 -0.51 4.01 4.08 1o9oA1 VAL 180 H 0.06 0.33 -0.17 -0.55 8.24 7.91 1o9oA1 VAL 180 HA 0.06 0.19 0.85 -0.75 4.13 4.48 1o9oA1 VAL 180 HB 0.07 0.10 0.03 -0.04 2.12 2.28 1o9oA1 VAL 180 HG13 0.08 0.00 -0.23 -0.04 0.97 0.77 1o9oA1 VAL 180 HG23 0.05 0.02 -0.36 -0.04 0.95 0.62 1o9oA1 LYS 181 H 0.05 0.66 0.16 -0.55 8.42 8.74 1o9oA1 LYS 181 HA 0.05 -0.05 0.34 -0.75 4.32 3.91 1o9oA1 LYS 181 HB2 0.00 0.05 0.17 -0.04 1.87 2.05 1o9oA1 LYS 181 HB3 0.06 -0.09 0.06 -0.04 1.79 1.77 1o9oA1 LYS 181 HG2 0.10 -0.07 -0.02 -0.04 1.46 1.44 1o9oA1 LYS 181 HG3 0.09 0.13 -0.24 -0.04 1.46 1.40 1o9oA1 LYS 181 HD2 0.01 -0.05 0.08 -0.04 1.69 1.69 1o9oA1 LYS 181 HD3 -0.12 -0.01 0.02 -0.04 1.68 1.53 1o9oA1 LYS 181 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1o9oA1 LYS 181 HE3 -0.00 0.09 -0.00 -0.04 2.99 3.04 1o9oA1 CYS 182 H 0.09 0.07 0.18 -0.55 8.50 8.30 1o9oA1 CYS 182 HA 0.17 0.07 0.60 -0.75 4.58 4.67 1o9oA1 CYS 182 HB2 0.16 0.07 0.09 -0.04 2.97 3.25 1o9oA1 CYS 182 HB3 0.16 0.04 0.10 -0.04 2.97 3.23 1o9oA1 TYR 183 H 0.25 -0.01 0.11 -0.55 8.29 8.09 1o9oA1 TYR 183 HA 0.02 0.21 0.72 -0.75 4.56 4.76 1o9oA1 TYR 183 HB2 0.06 0.10 -0.02 -0.04 3.06 3.16 1o9oA1 TYR 183 HB3 0.05 -0.17 0.15 -0.04 2.98 2.97 1o9oA1 TYR 183 HD2 0.00 0.00 -0.01 -0.04 7.15 7.10 1o9oA1 TYR 183 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.77 1o9oA1 SER 184 H 0.14 0.10 0.12 -0.55 8.46 8.28 1o9oA1 SER 184 HA -0.18 0.17 0.65 -0.75 4.49 4.38 1o9oA1 SER 184 HB2 -0.29 0.26 0.01 -0.04 3.95 3.90 1o9oA1 SER 184 HB3 -0.24 -0.07 0.14 -0.04 3.93 3.72 1o9oA1 TRP 185 H -0.00 0.25 0.07 -0.55 7.97 7.74 1o9oA1 TRP 185 HA 0.13 0.11 0.42 -0.75 4.62 4.54 1o9oA1 TRP 185 HB2 0.11 0.07 0.11 -0.04 3.23 3.48 1o9oA1 TRP 185 HB3 0.08 -0.00 0.09 -0.04 3.23 3.36 1o9oA1 TRP 185 HD1 0.13 0.06 -0.23 -0.04 7.22 7.13 1o9oA1 TRP 185 HE1 0.14 0.02 -0.04 -0.04 10.20 10.28 1o9oA1 TRP 185 HE3 0.05 -0.04 -0.01 -0.04 7.59 7.55 1o9oA1 TRP 185 HZ2 0.14 0.01 -0.01 -0.04 7.44 7.55 1o9oA1 TRP 185 HZ3 -0.00 0.07 0.02 -0.04 7.13 7.17 1o9oA1 TRP 185 HH2 -0.01 0.03 0.04 -0.04 7.19 7.20 1o9oA1 ALA 186 H -0.38 -0.01 -0.38 -0.55 8.40 7.08 1o9oA1 ALA 186 HA 0.18 0.19 0.63 -0.75 4.34 4.59 1o9oA1 ALA 186 HB3 -0.23 -0.00 0.02 -0.04 1.41 1.16 1o9oA1 LEU 187 H -0.00 0.09 -0.22 -0.55 8.37 7.68 1o9oA1 LEU 187 HA -0.16 0.35 0.90 -0.75 4.35 4.69 1o9oA1 LEU 187 HB2 -0.10 -0.16 0.13 -0.04 1.64 1.47 1o9oA1 LEU 187 HB3 -0.01 0.14 0.04 -0.04 1.64 1.76 1o9oA1 LEU 187 HG -0.26 -0.15 -0.38 -0.04 1.64 0.81 1o9oA1 LEU 187 HD13 -0.45 -0.01 -0.06 -0.04 0.93 0.38 1o9oA1 LEU 187 HD23 -0.13 0.08 -0.13 -0.04 0.89 0.67 1o9oA1 ASP 188 H 0.13 0.44 0.28 -0.55 8.40 8.70 1o9oA1 ASP 188 HA 0.15 -0.06 0.33 -0.75 4.63 4.30 1o9oA1 ASP 188 HB2 0.22 0.02 0.09 -0.04 2.71 2.99 1o9oA1 ASP 188 HB3 0.16 0.03 -0.07 -0.04 2.70 2.77 1o9oA1 THR 189 H 0.15 0.12 0.27 -0.55 8.28 8.27 1o9oA1 THR 189 HA 0.12 0.09 0.78 -0.75 4.39 4.61 1o9oA1 THR 189 HB 0.16 -0.14 0.07 -0.04 4.32 4.38 1o9oA1 THR 189 HG23 0.14 0.06 -0.12 -0.04 1.22 1.26 1o9oA1 VAL 190 H 0.06 0.19 0.10 -0.55 8.24 8.04 1o9oA1 VAL 190 HA 0.07 0.09 0.71 -0.75 4.13 4.25 1o9oA1 VAL 190 HB 0.03 -0.03 0.02 -0.04 2.12 2.10 1o9oA1 VAL 190 HG13 0.04 0.03 0.03 -0.04 0.97 1.03 1o9oA1 VAL 190 HG23 0.04 0.02 -0.09 -0.04 0.95 0.88 1o9oA1 GLY 191 H 0.06 0.52 0.25 -0.55 8.43 8.72 1o9oA1 GLY 191 HA2 -0.04 0.25 0.98 -0.51 4.01 4.69 1o9oA1 GLY 191 HA3 -0.06 -0.03 0.25 -0.51 4.01 3.66 1o9oA1 LEU 192 H -0.17 0.48 0.34 -0.55 8.37 8.47 1o9oA1 LEU 192 HA 0.03 0.33 1.18 -0.75 4.35 5.13 1o9oA1 LEU 192 HB2 -0.10 -0.06 0.08 -0.04 1.64 1.52 1o9oA1 LEU 192 HB3 -0.06 0.02 -0.08 -0.04 1.64 1.48 1o9oA1 LEU 192 HG -0.02 0.06 -0.03 -0.04 1.64 1.61 1o9oA1 LEU 192 HD13 -0.04 0.02 -0.39 -0.04 0.93 0.48 1o9oA1 LEU 192 HD23 -0.10 0.01 -0.12 -0.04 0.89 0.64 1o9oA1 PHE 193 H 0.20 0.56 0.35 -0.55 8.34 8.90 1o9oA1 PHE 193 HA -0.02 0.23 1.00 -0.75 4.62 5.07 1o9oA1 PHE 193 HB2 -0.03 -0.09 0.02 -0.04 3.15 3.02 1o9oA1 PHE 193 HB3 -0.02 0.15 -0.08 -0.04 3.06 3.06 1o9oA1 PHE 193 HD2 -0.01 0.12 -0.30 -0.04 7.28 7.05 1o9oA1 PHE 193 HE2 -0.00 -0.08 -0.22 -0.04 7.38 7.04 1o9oA1 PHE 193 HZ 0.00 0.05 0.03 -0.04 7.32 7.36 1o9oA1 GLY 194 H 0.03 0.67 0.13 -0.55 8.43 8.72 1o9oA1 GLY 194 HA2 0.02 0.32 0.70 -0.51 4.01 4.55 1o9oA1 GLY 194 HA3 -0.02 -0.14 0.27 -0.51 4.01 3.60 1o9oA1 ALA 195 H -0.03 0.03 0.24 -0.55 8.40 8.09 1o9oA1 ALA 195 HA -0.00 0.27 0.70 -0.75 4.34 4.56 1o9oA1 ALA 195 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31 1o9oA1 ARG 196 H -0.10 -0.05 0.16 -0.55 8.46 7.91 1o9oA1 ARG 196 HA -0.10 0.38 0.84 -0.75 4.34 4.71 1o9oA1 ARG 196 HB2 -0.23 -0.17 0.03 -0.04 1.90 1.49 1o9oA1 ARG 196 HB3 -0.27 -0.05 0.14 -0.04 1.80 1.58 1o9oA1 ARG 196 HG2 -0.08 0.25 -0.06 -0.04 1.67 1.74 1o9oA1 ARG 196 HG3 -0.09 -0.05 -0.36 -0.04 1.67 1.13 1o9oA1 ARG 196 HD2 -0.06 0.13 -0.05 -0.04 3.22 3.20 1o9oA1 ARG 196 HD3 -0.13 -0.10 -0.03 -0.04 3.22 2.91 1o9oA1 ALA 197 H -0.20 0.31 0.12 -0.55 8.40 8.08 1o9oA1 ALA 197 HA -0.11 0.09 0.34 -0.75 4.34 3.91 1o9oA1 ALA 197 HB3 -0.07 0.06 0.03 -0.04 1.41 1.38 1o9oA1 GLU 198 H -0.77 0.16 -0.13 -0.55 8.60 7.32 1o9oA1 GLU 198 HA -0.51 0.12 0.34 -0.75 4.29 3.48 1o9oA1 GLU 198 HB2 -2.28 0.11 0.06 -0.04 2.09 -0.06 1o9oA1 GLU 198 HB3 -0.76 -0.05 0.02 -0.04 1.99 1.16 1o9oA1 GLU 198 HG2 -0.26 -0.10 -0.32 -0.04 2.34 1.63 1o9oA1 GLU 198 HG3 -0.29 0.07 0.03 -0.04 2.34 2.10 1o9oA1 ASP 199 H -0.25 0.20 -0.47 -0.55 8.40 7.33 1o9oA1 ASP 199 HA -0.11 -0.01 0.51 -0.75 4.63 4.27 1o9oA1 ASP 199 HB2 -0.10 0.20 0.21 -0.04 2.71 2.98 1o9oA1 ASP 199 HB3 -0.07 0.12 0.21 -0.04 2.70 2.92 1o9oA1 LEU 200 H -0.13 0.37 -0.12 -0.55 8.37 7.95 1o9oA1 LEU 200 HA -0.10 0.06 0.33 -0.75 4.35 3.89 1o9oA1 LEU 200 HB2 -0.09 0.12 0.04 -0.04 1.64 1.67 1o9oA1 LEU 200 HB3 -0.11 -0.03 -0.09 -0.04 1.64 1.37 1o9oA1 LEU 200 HG -0.09 0.11 -0.13 -0.04 1.64 1.48 1o9oA1 LEU 200 HD13 -0.08 -0.02 -0.31 -0.04 0.93 0.47 1o9oA1 LEU 200 HD23 -0.09 0.01 -0.39 -0.04 0.89 0.38 1o9oA1 ALA 201 H -0.09 0.47 -0.17 -0.55 8.40 8.06 1o9oA1 ALA 201 HA -0.09 -0.01 0.34 -0.75 4.34 3.82 1o9oA1 ALA 201 HB3 0.07 0.06 0.06 -0.04 1.41 1.56 1o9oA1 ARG 202 H -0.06 0.46 -0.10 -0.55 8.46 8.21 1o9oA1 ARG 202 HA 0.00 0.05 0.39 -0.75 4.34 4.02 1o9oA1 ARG 202 HB2 -0.04 0.03 0.05 -0.04 1.90 1.89 1o9oA1 ARG 202 HB3 -0.01 0.02 0.04 -0.04 1.80 1.81 1o9oA1 ARG 202 HG2 -0.03 0.26 0.16 -0.04 1.67 2.02 1o9oA1 ARG 202 HG3 -0.02 -0.08 0.04 -0.04 1.67 1.57 1o9oA1 ARG 202 HD2 0.05 0.00 0.01 -0.04 3.22 3.24 1o9oA1 ARG 202 HD3 0.07 -0.00 0.04 -0.04 3.22 3.28 1o9oA1 GLY 203 H -0.09 0.33 -0.55 -0.55 8.43 7.57 1o9oA1 GLY 203 HA2 -0.05 0.06 0.47 -0.51 4.01 3.98 1o9oA1 GLY 203 HA3 -0.08 0.05 0.27 -0.51 4.01 3.74 1o9oA1 LEU 204 H -0.24 0.59 -0.00 -0.55 8.37 8.17 1o9oA1 LEU 204 HA -0.24 0.03 0.40 -0.75 4.35 3.79 1o9oA1 LEU 204 HB2 -0.98 0.13 0.13 -0.04 1.64 0.88 1o9oA1 LEU 204 HB3 -1.39 -0.08 -0.03 -0.04 1.64 0.10 1o9oA1 LEU 204 HG -0.31 0.10 -0.02 -0.04 1.64 1.37 1o9oA1 LEU 204 HD13 -0.45 -0.03 -0.11 -0.04 0.93 0.30 1o9oA1 LEU 204 HD23 -0.21 -0.01 -0.07 -0.04 0.89 0.56 1o9oA1 LEU 205 H -0.15 0.63 -0.11 -0.55 8.37 8.20 1o9oA1 LEU 205 HA 0.15 -0.06 0.34 -0.75 4.35 4.03 1o9oA1 LEU 205 HB2 0.12 0.13 -0.04 -0.04 1.64 1.81 1o9oA1 LEU 205 HB3 0.02 0.07 0.11 -0.04 1.64 1.79 1o9oA1 LEU 205 HG 0.05 0.03 -0.31 -0.04 1.64 1.37 1o9oA1 LEU 205 HD13 0.11 -0.05 -0.24 -0.04 0.93 0.71 1o9oA1 LEU 205 HD23 0.06 0.00 -0.04 -0.04 0.89 0.87 1o9oA1 ALA 206 H -0.02 0.48 -0.21 -0.55 8.40 8.10 1o9oA1 ALA 206 HA 0.01 -0.00 0.33 -0.75 4.34 3.92 1o9oA1 ALA 206 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44 1o9oA1 MET 207 H -0.04 0.40 -0.32 -0.55 8.47 7.97 1o9oA1 MET 207 HA -0.00 0.15 0.38 -0.75 4.52 4.29 1o9oA1 MET 207 HB2 -0.05 0.01 0.09 -0.04 2.15 2.16 1o9oA1 MET 207 HB3 -0.02 -0.09 -0.04 -0.04 2.03 1.84 1o9oA1 MET 207 HG2 -0.01 -0.07 -0.17 -0.04 2.63 2.33 1o9oA1 MET 207 HG3 -0.04 0.20 -0.01 -0.04 2.56 2.67 1o9oA1 MET 207 HE3 -0.00 0.01 -0.04 -0.04 2.10 2.02 1o9oA1 THR 208 H 0.02 0.50 -0.06 -0.55 8.28 8.18 1o9oA1 THR 208 HA 0.04 0.23 1.03 -0.75 4.39 4.93 1o9oA1 THR 208 HB 0.11 -0.05 0.03 -0.04 4.32 4.38 1o9oA1 THR 208 HG23 0.05 -0.00 -0.11 -0.04 1.22 1.12 1o9oA1 GLY 209 H 0.07 0.81 0.25 -0.55 8.43 9.02 1o9oA1 GLY 209 HA2 0.06 0.04 0.27 -0.51 4.01 3.87 1o9oA1 GLY 209 HA3 0.04 0.08 0.46 -0.51 4.01 4.08 1o9oA1 ARG 210 H 0.18 0.06 -0.25 -0.55 8.46 7.90 1o9oA1 ARG 210 HA 0.02 0.10 0.52 -0.75 4.34 4.23 1o9oA1 ARG 210 HB2 0.19 -0.06 0.03 -0.04 1.90 2.01 1o9oA1 ARG 210 HB3 -0.10 -0.05 0.02 -0.04 1.80 1.63 1o9oA1 ARG 210 HG2 0.05 0.09 -0.06 -0.04 1.67 1.71 1o9oA1 ARG 210 HG3 0.16 -0.01 -0.16 -0.04 1.67 1.62 1o9oA1 ARG 210 HD2 0.15 0.10 -0.02 -0.04 3.22 3.41 1o9oA1 ARG 210 HD3 0.48 -0.06 -0.04 -0.04 3.22 3.55 1o9oA1 SER 211 H -0.01 0.21 0.19 -0.55 8.46 8.30 1o9oA1 SER 211 HA 0.02 0.12 0.33 -0.75 4.49 4.21 1o9oA1 SER 211 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 1o9oA1 SER 211 HB3 -0.00 0.08 0.13 -0.04 3.93 4.09 1o9oA1 GLU 212 H -0.15 0.08 -0.22 -0.55 8.60 7.76 1o9oA1 GLU 212 HA -0.11 0.15 0.33 -0.75 4.29 3.91 1o9oA1 GLU 212 HB2 -0.27 -0.04 0.08 -0.04 2.09 1.83 1o9oA1 GLU 212 HB3 -0.20 0.03 0.08 -0.04 1.99 1.87 1o9oA1 GLU 212 HG2 -1.10 0.05 -0.23 -0.04 2.34 1.01 1o9oA1 GLU 212 HG3 -0.58 -0.02 -0.03 -0.04 2.34 1.67 1o9oA1 PHE 213 H -0.01 0.41 -0.66 -0.55 8.34 7.53 1o9oA1 PHE 213 HA 0.03 0.08 0.66 -0.75 4.62 4.64 1o9oA1 PHE 213 HB2 0.01 0.18 -0.03 -0.04 3.15 3.27 1o9oA1 PHE 213 HB3 0.02 0.03 0.10 -0.04 3.06 3.16 1o9oA1 PHE 213 HD2 0.01 0.04 -0.12 -0.04 7.28 7.17 1o9oA1 PHE 213 HE2 -0.01 -0.01 -0.16 -0.04 7.38 7.16 1o9oA1 PHE 213 HZ -0.03 -0.03 -0.07 -0.04 7.32 7.15 1o9oA1 SER 214 H 0.07 0.73 -0.22 -0.55 8.46 8.50 1o9oA1 SER 214 HA 0.10 0.07 0.86 -0.75 4.49 4.76 1o9oA1 SER 214 HB2 0.07 -0.04 0.01 -0.04 3.95 3.94 1o9oA1 SER 214 HB3 0.04 0.12 0.15 -0.04 3.93 4.20 1o9oA1 GLY 215 H 0.09 0.13 0.12 -0.55 8.43 8.22 1o9oA1 GLY 215 HA2 0.08 0.02 0.28 -0.51 4.01 3.88 1o9oA1 GLY 215 HA3 0.04 0.06 0.35 -0.51 4.01 3.95 1o9oA1 ILE 216 H 0.16 0.03 -0.38 -0.55 8.25 7.51 1o9oA1 ILE 216 HA 0.07 0.09 0.34 -0.75 4.18 3.92 1o9oA1 ILE 216 HB 0.31 -0.08 -0.05 -0.04 1.89 2.02 1o9oA1 ILE 216 HG12 0.11 0.09 -0.08 -0.04 1.49 1.57 1o9oA1 ILE 216 HG13 0.17 -0.04 -0.43 -0.04 1.21 0.86 1o9oA1 ILE 216 HG23 0.27 -0.02 -0.24 -0.04 0.93 0.90 1o9oA1 ILE 216 HD13 0.27 0.00 0.04 -0.04 0.88 1.15 1o9oA1 VAL 217 H -0.06 0.21 0.15 -0.55 8.24 8.00 1o9oA1 VAL 217 HA -0.69 0.14 0.79 -0.75 4.13 3.62 1o9oA1 VAL 217 HB -0.16 0.04 -0.12 -0.04 2.12 1.84 1o9oA1 VAL 217 HG13 -0.12 0.02 -0.03 -0.04 0.97 0.80 1o9oA1 VAL 217 HG23 -0.29 0.02 -0.02 -0.04 0.95 0.62 1o9oA1 PRO 218 HA -0.23 0.02 0.45 -0.51 4.44 4.17 1o9oA1 PRO 218 HB2 -0.29 0.07 -0.02 -0.04 2.28 2.00 1o9oA1 PRO 218 HB3 -0.24 0.02 -0.01 -0.04 2.02 1.75 1o9oA1 PRO 218 HG2 -0.80 0.06 0.02 -0.04 2.03 1.27 1o9oA1 PRO 218 HG3 -2.90 -0.05 -0.00 -0.04 2.03 -0.96 1o9oA1 PRO 218 HD2 -0.74 0.12 0.14 -0.04 3.68 3.17 1o9oA1 PRO 218 HD3 -2.30 0.11 0.15 -0.04 3.65 1.56 1o9oA1 ALA 219 H 0.10 0.22 0.09 -0.55 8.40 8.27 1o9oA1 ALA 219 HA -0.02 0.10 0.46 -0.75 4.34 4.12 1o9oA1 ALA 219 HB3 0.02 -0.03 -0.12 -0.04 1.41 1.25 1o9oA1 LYS 220 H -0.06 0.14 0.08 -0.55 8.42 8.02 1o9oA1 LYS 220 HA 0.00 0.19 0.90 -0.75 4.32 4.67 1o9oA1 LYS 220 HB2 -0.05 -0.05 0.12 -0.04 1.87 1.85 1o9oA1 LYS 220 HB3 -0.03 0.03 -0.04 -0.04 1.79 1.71 1o9oA1 LYS 220 HG2 -0.04 0.08 -0.20 -0.04 1.46 1.26 1o9oA1 LYS 220 HG3 -0.03 -0.04 -0.04 -0.04 1.46 1.31 1o9oA1 LYS 220 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1o9oA1 LYS 220 HD3 0.03 0.08 -0.02 -0.04 1.68 1.73 1o9oA1 LYS 220 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1o9oA1 LYS 220 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1o9oA1 ALA 221 H -0.05 0.22 0.03 -0.55 8.40 8.05 1o9oA1 ALA 221 HA -0.11 0.08 -0.01 -0.75 4.34 3.55 1o9oA1 ALA 221 HB3 -0.03 0.03 0.01 -0.04 1.41 1.37 1o9oA1 PRO 222 HA -0.12 0.07 0.36 -0.51 4.44 4.24 1o9oA1 PRO 222 HB2 -0.32 -0.00 -0.20 -0.04 2.28 1.71 1o9oA1 PRO 222 HB3 -0.23 -0.02 -0.07 -0.04 2.02 1.66 1o9oA1 PRO 222 HG2 -1.22 0.04 -0.12 -0.04 2.03 0.70 1o9oA1 PRO 222 HG3 -0.47 -0.04 -0.29 -0.04 2.03 1.18 1o9oA1 PRO 222 HD2 -1.07 0.09 -0.04 -0.04 3.68 2.62 1o9oA1 PRO 222 HD3 -0.92 0.07 -0.25 -0.04 3.65 2.51 1o9oA1 ARG 223 H -0.05 0.10 0.17 -0.55 8.46 8.13 1o9oA1 ARG 223 HA -0.05 0.23 0.87 -0.75 4.34 4.64 1o9oA1 ARG 223 HB2 -0.01 -0.26 0.29 -0.04 1.90 1.88 1o9oA1 ARG 223 HB3 -0.02 0.17 0.16 -0.04 1.80 2.07 1o9oA1 ARG 223 HG2 -0.02 0.08 0.03 -0.04 1.67 1.71 1o9oA1 ARG 223 HG3 -0.02 0.00 0.05 -0.04 1.67 1.66 1o9oA1 ARG 223 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.11 1o9oA1 ARG 223 HD3 -0.00 0.09 -0.00 -0.04 3.22 3.27 1o9oA1 ILE 224 H -0.05 0.77 0.26 -0.55 8.25 8.67 1o9oA1 ILE 224 HA -0.06 0.20 1.08 -0.75 4.18 4.64 1o9oA1 ILE 224 HB -0.03 0.02 -0.05 -0.04 1.89 1.78 1o9oA1 ILE 224 HG12 -0.08 -0.02 -0.31 -0.04 1.49 1.04 1o9oA1 ILE 224 HG13 -0.09 -0.02 -0.54 -0.04 1.21 0.52 1o9oA1 ILE 224 HG23 -0.05 -0.03 -0.37 -0.04 0.93 0.44 1o9oA1 ILE 224 HD13 0.01 0.00 -0.21 -0.04 0.88 0.65 1o9oA1 GLY 225 H -0.09 0.68 0.37 -0.55 8.43 8.84 1o9oA1 GLY 225 HA2 -0.06 0.33 1.00 -0.51 4.01 4.77 1o9oA1 GLY 225 HA3 -0.10 -0.00 0.33 -0.51 4.01 3.73 1o9oA1 VAL 226 H -0.05 0.53 0.17 -0.55 8.24 8.34 1o9oA1 VAL 226 HA -0.09 0.20 0.92 -0.75 4.13 4.41 1o9oA1 VAL 226 HB -0.06 -0.08 0.04 -0.04 2.12 1.98 1o9oA1 VAL 226 HG13 -0.12 0.01 -0.21 -0.04 0.97 0.61 1o9oA1 VAL 226 HG23 -0.07 0.02 -0.14 -0.04 0.95 0.72 1o9oA1 VAL 227 H -0.09 0.51 0.30 -0.55 8.24 8.42 1o9oA1 VAL 227 HA -0.01 0.24 1.08 -0.75 4.13 4.69 1o9oA1 VAL 227 HB 0.13 -0.18 0.10 -0.04 2.12 2.13 1o9oA1 VAL 227 HG13 0.03 0.07 -0.23 -0.04 0.97 0.80 1o9oA1 VAL 227 HG23 0.15 0.01 0.01 -0.04 0.95 1.08 1o9oA1 ARG 228 H -0.04 0.18 0.17 -0.55 8.46 8.21 1o9oA1 ARG 228 HA -0.20 0.20 0.78 -0.75 4.34 4.36 1o9oA1 ARG 228 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.87 1o9oA1 ARG 228 HB3 0.15 0.05 0.11 -0.04 1.80 2.07 1o9oA1 ARG 228 HG2 -0.22 0.05 -0.08 -0.04 1.67 1.37 1o9oA1 ARG 228 HG3 -0.08 0.00 -0.10 -0.04 1.67 1.45 1o9oA1 ARG 228 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1o9oA1 ARG 228 HD3 0.09 -0.00 -0.01 -0.04 3.22 3.26 1o9oA1 GLN 229 H -0.08 0.05 -0.26 -0.55 8.47 7.63 1o9oA1 GLN 229 HA -0.98 -0.05 0.32 -0.75 4.36 2.89 1o9oA1 GLN 229 HB2 0.09 0.16 -0.18 -0.04 2.15 2.18 1o9oA1 GLN 229 HB3 -0.80 -0.04 0.11 -0.04 2.02 1.25 1o9oA1 GLN 229 HG2 0.08 -0.04 -0.02 -0.04 2.40 2.37 1o9oA1 GLN 229 HG3 0.21 0.05 -0.15 -0.04 2.39 2.45 1o9oA1 GLN 229 HE21 0.61 0.42 0.10 -0.04 6.97 8.06 1o9oA1 GLN 229 HE22 0.46 -0.09 -0.04 -0.04 7.69 7.97 1o9oA1 GLU 230 H -0.37 0.04 -0.05 -0.55 8.60 7.68 1o9oA1 GLU 230 HA -0.19 0.22 0.33 -0.75 4.29 3.90 1o9oA1 GLU 230 HB2 -0.12 -0.02 0.02 -0.04 2.09 1.93 1o9oA1 GLU 230 HB3 -0.08 0.06 0.04 -0.04 1.99 1.97 1o9oA1 GLU 230 HG2 -0.02 0.06 0.02 -0.04 2.34 2.35 1o9oA1 GLU 230 HG3 -0.06 0.06 -0.03 -0.04 2.34 2.27 1o9oA1 PHE 231 H -1.02 -0.01 -0.25 -0.55 8.34 6.50 1o9oA1 PHE 231 HA -0.36 0.09 0.37 -0.75 4.62 3.96 1o9oA1 PHE 231 HB2 -0.72 0.09 0.01 -0.04 3.15 2.50 1o9oA1 PHE 231 HB3 -0.59 -0.03 0.07 -0.04 3.06 2.47 1o9oA1 PHE 231 HD2 -1.76 0.05 -0.11 -0.04 7.28 5.41 1o9oA1 PHE 231 HE2 -0.44 0.01 -0.03 -0.04 7.38 6.87 1o9oA1 PHE 231 HZ -0.22 0.04 -0.07 -0.04 7.32 7.03 1o9oA1 ALA 232 H -1.03 0.39 -0.46 -0.55 8.40 6.75 1o9oA1 ALA 232 HA -1.06 0.06 0.47 -0.75 4.34 3.06 1o9oA1 ALA 232 HB3 -0.75 0.02 -0.05 -0.04 1.41 0.58 1o9oA1 GLY 233 H -0.30 0.37 -0.35 -0.55 8.43 7.60 1o9oA1 GLY 233 HA2 -0.08 -0.01 0.25 -0.51 4.01 3.66 1o9oA1 GLY 233 HA3 -0.07 0.16 0.82 -0.51 4.01 4.41 1o9oA1 ALA 234 H -0.01 0.09 0.13 -0.55 8.40 8.07 1o9oA1 ALA 234 HA -0.02 0.04 0.58 -0.75 4.34 4.19 1o9oA1 ALA 234 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1o9oA1 VAL 235 H -0.07 0.09 0.19 -0.55 8.24 7.90 1o9oA1 VAL 235 HA -0.08 0.12 0.66 -0.75 4.13 4.08 1o9oA1 VAL 235 HB -0.60 0.08 0.07 -0.04 2.12 1.63 1o9oA1 VAL 235 HG13 -0.25 -0.02 -0.13 -0.04 0.97 0.53 1o9oA1 VAL 235 HG23 -1.19 0.01 0.11 -0.04 0.95 -0.17 1o9oA1 GLU 236 H -0.16 0.52 0.33 -0.55 8.60 8.74 1o9oA1 GLU 236 HA -0.05 0.16 0.66 -0.75 4.29 4.31 1o9oA1 GLU 236 HB2 -0.06 0.24 0.30 -0.04 2.09 2.54 1o9oA1 GLU 236 HB3 -0.03 -0.12 0.10 -0.04 1.99 1.90 1o9oA1 GLU 236 HG2 -0.01 0.02 -0.00 -0.04 2.34 2.31 1o9oA1 GLU 236 HG3 -0.00 0.02 -0.04 -0.04 2.34 2.28 1o9oA1 PRO 237 HA -0.03 0.07 0.39 -0.51 4.44 4.37 1o9oA1 PRO 237 HB2 -0.02 -0.02 0.13 -0.04 2.28 2.32 1o9oA1 PRO 237 HB3 -0.01 0.07 0.08 -0.04 2.02 2.11 1o9oA1 PRO 237 HG2 -0.01 0.07 0.11 -0.04 2.03 2.15 1o9oA1 PRO 237 HG3 -0.02 0.08 0.12 -0.04 2.03 2.17 1o9oA1 PRO 237 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 1o9oA1 PRO 237 HD3 -0.03 0.23 0.28 -0.04 3.65 4.09 1o9oA1 ALA 238 H -0.03 0.15 -0.11 -0.55 8.40 7.87 1o9oA1 ALA 238 HA -0.01 0.06 0.34 -0.75 4.34 3.97 1o9oA1 ALA 238 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1o9oA1 ALA 239 H -0.06 0.26 -0.25 -0.55 8.40 7.81 1o9oA1 ALA 239 HA 0.02 0.05 0.38 -0.75 4.34 4.03 1o9oA1 ALA 239 HB3 -0.20 0.03 -0.02 -0.04 1.41 1.18 1o9oA1 GLU 240 H -0.02 0.41 -0.13 -0.55 8.60 8.31 1o9oA1 GLU 240 HA 0.26 0.01 0.45 -0.75 4.29 4.26 1o9oA1 GLU 240 HB2 0.04 -0.00 0.02 -0.04 2.09 2.11 1o9oA1 GLU 240 HB3 0.02 0.13 0.11 -0.04 1.99 2.21 1o9oA1 GLU 240 HG2 0.03 0.00 -0.04 -0.04 2.34 2.29 1o9oA1 GLU 240 HG3 0.03 -0.01 -0.19 -0.04 2.34 2.13 1o9oA1 GLN 241 H 0.01 0.56 -0.12 -0.55 8.47 8.37 1o9oA1 GLN 241 HA 0.01 0.02 0.38 -0.75 4.36 4.01 1o9oA1 GLN 241 HB2 -0.00 0.17 0.11 -0.04 2.15 2.39 1o9oA1 GLN 241 HB3 -0.00 -0.00 -0.05 -0.04 2.02 1.92 1o9oA1 GLN 241 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.33 1o9oA1 GLN 241 HG3 -0.00 0.08 -0.07 -0.04 2.39 2.35 1o9oA1 GLN 241 HE21 -0.01 -0.02 -0.10 -0.04 6.97 6.81 1o9oA1 GLN 241 HE22 -0.01 -0.04 -0.28 -0.04 7.69 7.32 1o9oA1 GLY 242 H 0.02 0.43 -0.32 -0.55 8.43 8.02 1o9oA1 GLY 242 HA2 -0.00 0.06 0.34 -0.51 4.01 3.89 1o9oA1 GLY 242 HA3 0.01 0.09 0.14 -0.51 4.01 3.74 1o9oA1 LEU 243 H 0.04 0.40 -0.23 -0.55 8.37 8.03 1o9oA1 LEU 243 HA -0.06 0.05 0.34 -0.75 4.35 3.92 1o9oA1 LEU 243 HB2 -0.12 0.04 0.02 -0.04 1.64 1.54 1o9oA1 LEU 243 HB3 -0.02 0.07 0.09 -0.04 1.64 1.74 1o9oA1 LEU 243 HG -0.13 -0.02 -0.26 -0.04 1.64 1.19 1o9oA1 LEU 243 HD13 -0.19 0.00 -0.16 -0.04 0.93 0.54 1o9oA1 LEU 243 HD23 -0.55 -0.02 -0.11 -0.04 0.89 0.18 1o9oA1 GLN 244 H -0.00 0.62 -0.17 -0.55 8.47 8.38 1o9oA1 GLN 244 HA -0.02 0.00 0.42 -0.75 4.36 4.01 1o9oA1 GLN 244 HB2 0.00 0.13 0.14 -0.04 2.15 2.37 1o9oA1 GLN 244 HB3 -0.01 -0.02 -0.04 -0.04 2.02 1.92 1o9oA1 GLN 244 HG2 -0.01 -0.04 -0.00 -0.04 2.40 2.31 1o9oA1 GLN 244 HG3 0.00 0.02 0.00 -0.04 2.39 2.38 1o9oA1 GLN 244 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 1o9oA1 GLN 244 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 1o9oA1 ALA 245 H -0.01 0.54 -0.22 -0.55 8.40 8.17 1o9oA1 ALA 245 HA -0.01 -0.00 0.37 -0.75 4.34 3.95 1o9oA1 ALA 245 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1o9oA1 ALA 246 H -0.02 0.60 -0.25 -0.55 8.40 8.19 1o9oA1 ALA 246 HA -0.01 0.05 0.36 -0.75 4.34 3.99 1o9oA1 ALA 246 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 1o9oA1 ILE 247 H -0.02 0.55 -0.22 -0.55 8.25 8.01 1o9oA1 ILE 247 HA 0.00 -0.01 0.34 -0.75 4.18 3.75 1o9oA1 ILE 247 HB -0.02 0.08 0.13 -0.04 1.89 2.04 1o9oA1 ILE 247 HG12 -0.04 -0.08 -0.07 -0.04 1.49 1.26 1o9oA1 ILE 247 HG13 -0.05 0.36 0.05 -0.04 1.21 1.53 1o9oA1 ILE 247 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.67 1o9oA1 ILE 247 HD13 -0.05 -0.05 -0.13 -0.04 0.88 0.61 1o9oA1 LYS 248 H -0.01 0.68 -0.09 -0.55 8.42 8.45 1o9oA1 LYS 248 HA 0.00 -0.03 0.39 -0.75 4.32 3.93 1o9oA1 LYS 248 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 1o9oA1 LYS 248 HB3 -0.01 0.13 0.15 -0.04 1.79 2.02 1o9oA1 LYS 248 HG2 -0.01 0.02 -0.14 -0.04 1.46 1.30 1o9oA1 LYS 248 HG3 -0.00 -0.06 0.03 -0.04 1.46 1.39 1o9oA1 LYS 248 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1o9oA1 LYS 248 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.65 1o9oA1 LYS 248 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1o9oA1 LYS 248 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1o9oA1 ALA 249 H -0.01 0.62 -0.13 -0.55 8.40 8.33 1o9oA1 ALA 249 HA -0.02 0.02 0.36 -0.75 4.34 3.94 1o9oA1 ALA 249 HB3 -0.04 0.03 -0.07 -0.04 1.41 1.28 1o9oA1 ALA 250 H 0.02 0.61 -0.18 -0.55 8.40 8.31 1o9oA1 ALA 250 HA 0.09 -0.01 0.34 -0.75 4.34 4.01 1o9oA1 ALA 250 HB3 0.17 0.01 0.02 -0.04 1.41 1.57 1o9oA1 GLU 251 H 0.04 0.54 -0.23 -0.55 8.60 8.40 1o9oA1 GLU 251 HA 0.06 0.21 0.46 -0.75 4.29 4.26 1o9oA1 GLU 251 HB2 0.02 0.14 0.18 -0.04 2.09 2.40 1o9oA1 GLU 251 HB3 0.02 -0.07 0.02 -0.04 1.99 1.92 1o9oA1 GLU 251 HG2 0.02 -0.01 0.06 -0.04 2.34 2.36 1o9oA1 GLU 251 HG3 0.02 0.07 0.02 -0.04 2.34 2.40 1o9oA1 ARG 252 H 0.02 0.49 -0.12 -0.55 8.46 8.30 1o9oA1 ARG 252 HA 0.02 -0.01 0.48 -0.75 4.34 4.07 1o9oA1 ARG 252 HB2 -0.01 0.15 0.13 -0.04 1.90 2.13 1o9oA1 ARG 252 HB3 -0.00 -0.07 0.09 -0.04 1.80 1.78 1o9oA1 ARG 252 HG2 -0.00 0.34 0.09 -0.04 1.67 2.06 1o9oA1 ARG 252 HG3 -0.01 -0.07 0.02 -0.04 1.67 1.57 1o9oA1 ARG 252 HD2 0.00 -0.05 0.03 -0.04 3.22 3.16 1o9oA1 ARG 252 HD3 0.01 -0.04 -0.09 -0.04 3.22 3.05 1o9oA1 ALA 253 H 0.04 0.38 -0.27 -0.55 8.40 8.00 1o9oA1 ALA 253 HA 0.02 0.07 0.55 -0.75 4.34 4.23 1o9oA1 ALA 253 HB3 -0.11 -0.01 0.13 -0.04 1.41 1.38 1o9oA1 GLY 254 H 0.09 0.39 -0.59 -0.55 8.43 7.78 1o9oA1 GLY 254 HA2 0.05 0.01 0.28 -0.51 4.01 3.84 1o9oA1 GLY 254 HA3 0.09 0.07 0.81 -0.51 4.01 4.47 1o9oA1 ALA 255 H 0.21 0.49 -0.00 -0.55 8.40 8.55 1o9oA1 ALA 255 HA -0.06 0.10 0.40 -0.75 4.34 4.02 1o9oA1 ALA 255 HB3 0.05 -0.04 -0.18 -0.04 1.41 1.20 1o9oA1 SER 256 H -0.04 0.54 0.23 -0.55 8.46 8.64 1o9oA1 SER 256 HA -0.00 0.12 0.84 -0.75 4.49 4.70 1o9oA1 SER 256 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.95 1o9oA1 SER 256 HB3 -0.02 0.07 0.08 -0.04 3.93 4.02 1o9oA1 VAL 257 H -0.00 0.21 0.12 -0.55 8.24 8.02 1o9oA1 VAL 257 HA -0.02 0.32 1.00 -0.75 4.13 4.67 1o9oA1 VAL 257 HB -0.01 -0.01 0.02 -0.04 2.12 2.08 1o9oA1 VAL 257 HG13 -0.02 -0.03 -0.16 -0.04 0.97 0.72 1o9oA1 VAL 257 HG23 0.01 0.04 -0.27 -0.04 0.95 0.69 1o9oA1 GLN 258 H -0.03 0.47 0.30 -0.55 8.47 8.66 1o9oA1 GLN 258 HA -0.02 0.06 0.77 -0.75 4.36 4.42 1o9oA1 GLN 258 HB2 -0.02 0.02 0.06 -0.04 2.15 2.17 1o9oA1 GLN 258 HB3 -0.02 0.05 -0.17 -0.04 2.02 1.84 1o9oA1 GLN 258 HG2 -0.03 0.13 0.00 -0.04 2.40 2.46 1o9oA1 GLN 258 HG3 -0.03 -0.08 -0.02 -0.04 2.39 2.22 1o9oA1 GLN 258 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 1o9oA1 GLN 258 HE22 -0.03 0.04 -0.10 -0.04 7.69 7.57 1o9oA1 ALA 259 H -0.02 0.11 0.17 -0.55 8.40 8.11 1o9oA1 ALA 259 HA -0.03 0.13 0.66 -0.75 4.34 4.34 1o9oA1 ALA 259 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.46 1o9oA1 ILE 260 H -0.02 0.60 0.36 -0.55 8.25 8.65 1o9oA1 ILE 260 HA 0.00 0.09 0.58 -0.75 4.18 4.09 1o9oA1 ILE 260 HB -0.00 0.00 -0.07 -0.04 1.89 1.78 1o9oA1 ILE 260 HG12 -0.04 0.01 -0.23 -0.04 1.49 1.19 1o9oA1 ILE 260 HG13 -0.01 -0.10 -0.30 -0.04 1.21 0.76 1o9oA1 ILE 260 HG23 -0.02 0.04 -0.21 -0.04 0.93 0.70 1o9oA1 ILE 260 HD13 -0.08 0.02 -0.16 -0.04 0.88 0.62 1o9oA1 ASP 261 H 0.03 0.23 0.14 -0.55 8.40 8.25 1o9oA1 ASP 261 HA 0.09 0.03 0.93 -0.75 4.63 4.94 1o9oA1 ASP 261 HB2 0.05 0.02 0.11 -0.04 2.71 2.85 1o9oA1 ASP 261 HB3 0.12 0.04 0.03 -0.04 2.70 2.85 1o9oA1 LEU 262 H 0.23 0.01 0.14 -0.55 8.37 8.20 1o9oA1 LEU 262 HA 0.11 0.17 0.48 -0.75 4.35 4.36 1o9oA1 LEU 262 HB2 0.38 -0.10 0.07 -0.04 1.64 1.96 1o9oA1 LEU 262 HB3 0.18 0.04 0.04 -0.04 1.64 1.87 1o9oA1 LEU 262 HG 0.23 -0.06 0.01 -0.04 1.64 1.79 1o9oA1 LEU 262 HD13 0.47 -0.01 -0.03 -0.04 0.93 1.32 1o9oA1 LEU 262 HD23 0.20 0.04 -0.06 -0.04 0.89 1.03 1o9oA1 PRO 263 HA -0.06 0.11 0.41 -0.51 4.44 4.40 1o9oA1 PRO 263 HB2 -0.02 -0.15 0.02 -0.04 2.28 2.09 1o9oA1 PRO 263 HB3 -0.03 0.06 0.14 -0.04 2.02 2.15 1o9oA1 PRO 263 HG2 0.03 0.21 0.02 -0.04 2.03 2.24 1o9oA1 PRO 263 HG3 0.01 0.12 0.11 -0.04 2.03 2.23 1o9oA1 PRO 263 HD2 0.07 0.06 0.15 -0.04 3.68 3.91 1o9oA1 PRO 263 HD3 0.06 0.22 0.24 -0.04 3.65 4.12 1o9oA1 GLU 264 H -0.15 0.21 0.18 -0.55 8.60 8.30 1o9oA1 GLU 264 HA -0.59 0.10 0.45 -0.75 4.29 3.49 1o9oA1 GLU 264 HB2 -0.19 0.07 0.14 -0.04 2.09 2.07 1o9oA1 GLU 264 HB3 -0.12 -0.00 0.12 -0.04 1.99 1.95 1o9oA1 GLU 264 HG2 -0.09 0.05 -0.00 -0.04 2.34 2.26 1o9oA1 GLU 264 HG3 -0.10 -0.01 -0.17 -0.04 2.34 2.02 1o9oA1 ALA 265 H -0.09 0.10 -0.22 -0.55 8.40 7.64 1o9oA1 ALA 265 HA -0.06 0.09 0.34 -0.75 4.34 3.95 1o9oA1 ALA 265 HB3 -0.04 0.03 -0.09 -0.04 1.41 1.26 1o9oA1 VAL 266 H -0.06 0.23 -0.46 -0.55 8.24 7.40 1o9oA1 VAL 266 HA -0.09 0.11 0.48 -0.75 4.13 3.87 1o9oA1 VAL 266 HB 0.01 0.12 -0.01 -0.04 2.12 2.20 1o9oA1 VAL 266 HG13 -0.17 0.00 -0.13 -0.04 0.97 0.62 1o9oA1 VAL 266 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 1o9oA1 HIS 267 H -0.03 0.37 -0.12 -0.55 8.41 8.09 1o9oA1 HIS 267 HA -1.32 -0.01 0.34 -0.75 4.63 2.89 1o9oA1 HIS 267 HB2 -0.16 0.14 0.14 -0.04 3.26 3.34 1o9oA1 HIS 267 HB3 -0.19 -0.00 0.01 -0.04 3.20 2.97 1o9oA1 HIS 267 HD2 -0.25 -0.02 -0.09 -0.04 6.97 6.56 1o9oA1 HIS 267 HE1 0.09 -0.01 -0.02 -0.04 7.75 7.77 1o9oA1 GLU 268 H -0.05 0.47 -0.32 -0.55 8.60 8.16 1o9oA1 GLU 268 HA 0.03 0.01 0.41 -0.75 4.29 3.99 1o9oA1 GLU 268 HB2 -0.05 0.12 0.13 -0.04 2.09 2.26 1o9oA1 GLU 268 HB3 -0.04 -0.02 -0.05 -0.04 1.99 1.85 1o9oA1 GLU 268 HG2 -0.02 0.03 0.01 -0.04 2.34 2.31 1o9oA1 GLU 268 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.22 1o9oA1 ALA 269 H -0.07 0.48 -0.08 -0.55 8.40 8.18 1o9oA1 ALA 269 HA -0.07 -0.00 0.27 -0.75 4.34 3.78 1o9oA1 ALA 269 HB3 -0.08 0.04 0.11 -0.04 1.41 1.44 1o9oA1 TRP 270 H -0.00 0.53 -0.39 -0.55 7.97 7.56 1o9oA1 TRP 270 HA -0.17 -0.02 0.40 -0.75 4.62 4.08 1o9oA1 TRP 270 HB2 -0.36 -0.07 0.05 -0.04 3.23 2.80 1o9oA1 TRP 270 HB3 -0.42 0.26 0.14 -0.04 3.23 3.16 1o9oA1 TRP 270 HD1 -0.09 -0.16 0.01 -0.04 7.22 6.94 1o9oA1 TRP 270 HE1 -0.12 0.37 0.16 -0.04 10.20 10.57 1o9oA1 TRP 270 HE3 -0.04 0.11 -0.16 -0.04 7.59 7.45 1o9oA1 TRP 270 HZ2 -0.11 -0.05 0.03 -0.04 7.44 7.28 1o9oA1 TRP 270 HZ3 0.01 -0.04 -0.03 -0.04 7.13 7.04 1o9oA1 TRP 270 HH2 -0.02 -0.01 0.00 -0.04 7.19 7.12 1o9oA1 ARG 271 H 0.15 0.37 -0.12 -0.55 8.46 8.31 1o9oA1 ARG 271 HA -0.51 0.05 0.48 -0.75 4.34 3.61 1o9oA1 ARG 271 HB2 0.29 0.01 0.11 -0.04 1.90 2.26 1o9oA1 ARG 271 HB3 0.05 0.07 0.17 -0.04 1.80 2.05 1o9oA1 ARG 271 HG2 -0.04 -0.03 -0.23 -0.04 1.67 1.33 1o9oA1 ARG 271 HG3 0.02 -0.01 0.06 -0.04 1.67 1.70 1o9oA1 ARG 271 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.17 1o9oA1 ARG 271 HD3 0.11 -0.00 -0.01 -0.04 3.22 3.28 1o9oA1 ILE 272 H -0.10 0.53 -0.12 -0.55 8.25 8.01 1o9oA1 ILE 272 HA -0.12 0.09 0.71 -0.75 4.18 4.11 1o9oA1 ILE 272 HB -0.10 -0.14 0.17 -0.04 1.89 1.78 1o9oA1 ILE 272 HG12 -0.09 -0.06 -0.01 -0.04 1.49 1.29 1o9oA1 ILE 272 HG13 -0.09 0.23 0.08 -0.04 1.21 1.40 1o9oA1 ILE 272 HG23 -0.06 0.00 -0.01 -0.04 0.93 0.82 1o9oA1 ILE 272 HD13 -0.12 -0.03 -0.26 -0.04 0.88 0.42 1o9oA1 HIS 273 H -0.18 0.34 -0.48 -0.55 8.41 7.54 1o9oA1 HIS 273 HA -0.20 0.01 0.36 -0.75 4.63 4.05 1o9oA1 HIS 273 HB2 -0.28 0.10 0.06 -0.04 3.26 3.11 1o9oA1 HIS 273 HB3 -0.43 0.15 0.05 -0.04 3.20 2.92 1o9oA1 HIS 273 HD2 -0.16 0.07 0.03 -0.04 6.97 6.87 1o9oA1 HIS 273 HE1 -0.19 -0.12 -0.12 -0.04 7.75 7.27 1o9oA1 PRO 274 HA -0.09 0.00 0.39 -0.51 4.44 4.23 1o9oA1 PRO 274 HB2 -0.10 0.04 -0.01 -0.04 2.28 2.17 1o9oA1 PRO 274 HB3 -0.08 0.00 0.04 -0.04 2.02 1.94 1o9oA1 PRO 274 HG2 -0.25 0.12 0.07 -0.04 2.03 1.92 1o9oA1 PRO 274 HG3 -0.18 -0.03 0.02 -0.04 2.03 1.80 1o9oA1 PRO 274 HD2 -0.22 0.36 -0.20 -0.04 3.68 3.57 1o9oA1 PRO 274 HD3 -0.29 0.19 -0.00 -0.04 3.65 3.50 1o9oA1 ILE 275 H -0.12 0.28 -0.31 -0.55 8.25 7.55 1o9oA1 ILE 275 HA -0.02 0.02 0.36 -0.75 4.18 3.79 1o9oA1 ILE 275 HB -0.08 0.16 0.19 -0.04 1.89 2.12 1o9oA1 ILE 275 HG12 -0.08 0.03 0.12 -0.04 1.49 1.52 1o9oA1 ILE 275 HG13 -0.06 -0.01 0.08 -0.04 1.21 1.17 1o9oA1 ILE 275 HG23 -0.00 -0.00 -0.12 -0.04 0.93 0.77 1o9oA1 ILE 275 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.78 1o9oA1 ILE 276 H -0.14 0.48 -0.06 -0.55 8.25 7.98 1o9oA1 ILE 276 HA 0.14 0.00 0.41 -0.75 4.18 3.98 1o9oA1 ILE 276 HB -0.28 0.13 0.11 -0.04 1.89 1.80 1o9oA1 ILE 276 HG12 -0.15 -0.02 -0.02 -0.04 1.49 1.25 1o9oA1 ILE 276 HG13 -0.14 0.06 0.02 -0.04 1.21 1.11 1o9oA1 ILE 276 HG23 -0.15 -0.01 -0.10 -0.04 0.93 0.62 1o9oA1 ILE 276 HD13 -0.18 0.02 -0.19 -0.04 0.88 0.49 1o9oA1 GLN 277 H -0.35 0.67 -0.11 -0.55 8.47 8.13 1o9oA1 GLN 277 HA -0.35 -0.07 0.37 -0.75 4.36 3.56 1o9oA1 GLN 277 HB2 -0.63 0.10 0.05 -0.04 2.15 1.63 1o9oA1 GLN 277 HB3 -0.26 0.05 0.11 -0.04 2.02 1.88 1o9oA1 GLN 277 HG2 -0.46 0.00 -0.23 -0.04 2.40 1.67 1o9oA1 GLN 277 HG3 -0.55 -0.08 -0.07 -0.04 2.39 1.66 1o9oA1 GLN 277 HE21 -0.02 -0.04 -0.07 -0.04 6.97 6.79 1o9oA1 GLN 277 HE22 -0.08 0.07 -0.12 -0.04 7.69 7.52 1o9oA1 ASP 278 H -0.11 0.81 -0.04 -0.55 8.40 8.51 1o9oA1 ASP 278 HA -0.05 0.02 0.54 -0.75 4.63 4.39 1o9oA1 ASP 278 HB2 -0.01 0.12 0.12 -0.04 2.71 2.90 1o9oA1 ASP 278 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 1o9oA1 PHE 279 H 0.05 0.68 -0.02 -0.55 8.34 8.51 1o9oA1 PHE 279 HA -0.08 0.11 0.44 -0.75 4.62 4.33 1o9oA1 PHE 279 HB2 -0.13 0.00 0.08 -0.04 3.15 3.06 1o9oA1 PHE 279 HB3 -0.37 0.03 0.11 -0.04 3.06 2.79 1o9oA1 PHE 279 HD2 -0.71 -0.00 -0.27 -0.04 7.28 6.26 1o9oA1 PHE 279 HE2 -0.25 0.03 -0.19 -0.04 7.38 6.94 1o9oA1 PHE 279 HZ -0.07 -0.03 -0.05 -0.04 7.32 7.13 1o9oA1 GLU 280 H -0.17 0.45 -0.20 -0.55 8.60 8.13 1o9oA1 GLU 280 HA -0.36 0.03 0.56 -0.75 4.29 3.77 1o9oA1 GLU 280 HB2 -0.48 0.27 0.24 -0.04 2.09 2.08 1o9oA1 GLU 280 HB3 -0.92 -0.16 0.10 -0.04 1.99 0.97 1o9oA1 GLU 280 HG2 -1.64 -0.02 0.06 -0.04 2.34 0.70 1o9oA1 GLU 280 HG3 -0.49 0.06 0.06 -0.04 2.34 1.93 1o9oA1 ALA 281 H -0.13 0.43 -0.09 -0.55 8.40 8.06 1o9oA1 ALA 281 HA 0.06 0.26 0.51 -0.75 4.34 4.41 1o9oA1 ALA 281 HB3 0.04 0.03 0.12 -0.04 1.41 1.55 1o9oA1 HIS 282 H -0.14 0.41 -0.43 -0.55 8.41 7.71 1o9oA1 HIS 282 HA -0.26 0.02 0.34 -0.75 4.63 3.98 1o9oA1 HIS 282 HB2 -0.38 0.20 0.12 -0.04 3.26 3.16 1o9oA1 HIS 282 HB3 -0.33 -0.04 -0.05 -0.04 3.20 2.75 1o9oA1 HIS 282 HD2 -0.20 0.11 -0.05 -0.04 6.97 6.79 1o9oA1 HIS 282 HE1 -0.97 -0.04 -0.12 -0.04 7.75 6.58 1o9oA1 ARG 283 H -0.09 0.28 -0.24 -0.55 8.46 7.86 1o9oA1 ARG 283 HA 0.00 0.05 0.54 -0.75 4.34 4.18 1o9oA1 ARG 283 HB2 0.24 0.09 0.24 -0.04 1.90 2.43 1o9oA1 ARG 283 HB3 0.26 -0.06 0.00 -0.04 1.80 1.96 1o9oA1 ARG 283 HG2 0.18 -0.06 0.03 -0.04 1.67 1.78 1o9oA1 ARG 283 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.65 1o9oA1 ARG 283 HD2 -0.55 0.28 0.12 -0.04 3.22 3.03 1o9oA1 ARG 283 HD3 -0.52 -0.07 -0.00 -0.04 3.22 2.58 1o9oA1 ALA 284 H 0.17 0.81 0.04 -0.55 8.40 8.87 1o9oA1 ALA 284 HA 0.17 -0.03 0.39 -0.75 4.34 4.12 1o9oA1 ALA 284 HB3 0.24 0.00 -0.05 -0.04 1.41 1.56 1o9oA1 LEU 285 H -0.01 0.63 -0.29 -0.55 8.37 8.15 1o9oA1 LEU 285 HA -0.01 0.10 0.90 -0.75 4.35 4.57 1o9oA1 LEU 285 HB2 -0.16 0.20 0.11 -0.04 1.64 1.74 1o9oA1 LEU 285 HB3 -0.20 -0.18 0.18 -0.04 1.64 1.39 1o9oA1 LEU 285 HG -0.13 0.08 -0.10 -0.04 1.64 1.46 1o9oA1 LEU 285 HD13 -0.36 -0.01 -0.01 -0.04 0.93 0.51 1o9oA1 LEU 285 HD23 -0.41 0.00 0.01 -0.04 0.89 0.45 1o9oA1 ALA 286 H 0.08 0.39 -0.43 -0.55 8.40 7.89 1o9oA1 ALA 286 HA 0.11 0.15 0.43 -0.75 4.34 4.27 1o9oA1 ALA 286 HB3 0.09 0.02 0.14 -0.04 1.41 1.61 1o9oA1 TRP 287 H 0.29 0.17 -0.08 -0.55 7.97 7.81 1o9oA1 TRP 287 HA 0.03 0.07 0.38 -0.75 4.62 4.35 1o9oA1 TRP 287 HB2 0.01 0.04 0.09 -0.04 3.23 3.32 1o9oA1 TRP 287 HB3 0.01 -0.01 0.05 -0.04 3.23 3.24 1o9oA1 TRP 287 HD1 0.01 0.01 0.01 -0.04 7.22 7.21 1o9oA1 TRP 287 HE1 0.02 0.02 -0.02 -0.04 10.20 10.18 1o9oA1 TRP 287 HE3 0.03 -0.05 -0.16 -0.04 7.59 7.37 1o9oA1 TRP 287 HZ2 0.07 0.02 -0.04 -0.04 7.44 7.45 1o9oA1 TRP 287 HZ3 -0.30 -0.00 -0.10 -0.04 7.13 6.69 1o9oA1 TRP 287 HH2 -0.46 0.09 -0.04 -0.04 7.19 6.74 1o9oA1 GLU 288 H 0.24 0.12 -0.31 -0.55 8.60 8.11 1o9oA1 GLU 288 HA -0.30 0.04 0.36 -0.75 4.29 3.65 1o9oA1 GLU 288 HB2 -0.12 0.12 0.07 -0.04 2.09 2.12 1o9oA1 GLU 288 HB3 -0.12 0.01 -0.08 -0.04 1.99 1.76 1o9oA1 GLU 288 HG2 -0.32 -0.00 -0.02 -0.04 2.34 1.95 1o9oA1 GLU 288 HG3 0.40 0.00 -0.03 -0.04 2.34 2.66 1o9oA1 PHE 289 H 0.13 0.63 -0.13 -0.55 8.34 8.41 1o9oA1 PHE 289 HA -0.05 0.00 0.37 -0.75 4.62 4.19 1o9oA1 PHE 289 HB2 -0.06 0.04 0.10 -0.04 3.15 3.20 1o9oA1 PHE 289 HB3 0.02 0.11 0.09 -0.04 3.06 3.24 1o9oA1 PHE 289 HD2 0.00 0.00 -0.07 -0.04 7.28 7.17 1o9oA1 PHE 289 HE2 0.09 -0.01 -0.04 -0.04 7.38 7.38 1o9oA1 PHE 289 HZ 0.19 -0.01 -0.06 -0.04 7.32 7.40 1o9oA1 SER 290 H -0.03 0.35 -0.27 -0.55 8.46 7.97 1o9oA1 SER 290 HA -0.11 0.15 0.84 -0.75 4.49 4.62 1o9oA1 SER 290 HB2 -0.06 0.00 0.09 -0.04 3.95 3.94 1o9oA1 SER 290 HB3 -0.05 -0.05 0.04 -0.04 3.93 3.82 1o9oA1 GLU 291 H -0.42 0.50 0.08 -0.55 8.60 8.21 1o9oA1 GLU 291 HA -0.40 0.19 0.91 -0.75 4.29 4.23 1o9oA1 GLU 291 HB2 -1.23 0.04 0.02 -0.04 2.09 0.89 1o9oA1 GLU 291 HB3 -0.67 -0.04 0.11 -0.04 1.99 1.36 1o9oA1 GLU 291 HG2 -0.44 0.03 0.10 -0.04 2.34 1.98 1o9oA1 GLU 291 HG3 -0.57 -0.05 0.03 -0.04 2.34 1.71 1o9oA1 HIS 292 H -0.35 0.45 -0.02 -0.55 8.41 7.95 1o9oA1 HIS 292 HA -0.20 0.14 0.74 -0.75 4.63 4.56 1o9oA1 HIS 292 HB2 -0.35 0.04 0.11 -0.04 3.26 3.02 1o9oA1 HIS 292 HB3 -0.17 -0.11 0.16 -0.04 3.20 3.04 1o9oA1 HIS 292 HD2 -1.99 -0.00 -0.16 -0.04 6.97 4.76 1o9oA1 HIS 292 HE1 -0.08 -0.01 -0.01 -0.04 7.75 7.60 1o9oA1 HIS 293 H -0.14 0.19 -0.22 -0.55 8.41 7.69 1o9oA1 HIS 293 HA -0.24 0.06 0.37 -0.75 4.63 4.07 1o9oA1 HIS 293 HB2 -0.46 0.32 0.12 -0.04 3.26 3.20 1o9oA1 HIS 293 HB3 -0.25 -0.14 0.11 -0.04 3.20 2.87 1o9oA1 HIS 293 HD2 -1.92 0.10 0.09 -0.04 6.97 5.20 1o9oA1 HIS 293 HE1 -0.07 -0.02 -0.06 -0.04 7.75 7.55 1o9oA1 ASP 294 H 0.04 0.11 -0.11 -0.55 8.40 7.89 1o9oA1 ASP 294 HA 0.01 0.09 0.34 -0.75 4.63 4.31 1o9oA1 ASP 294 HB2 -0.00 -0.00 -0.03 -0.04 2.71 2.64 1o9oA1 ASP 294 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 1o9oA1 GLU 295 H -0.01 0.40 -0.65 -0.55 8.60 7.79 1o9oA1 GLU 295 HA 0.01 0.12 0.66 -0.75 4.29 4.32 1o9oA1 GLU 295 HB2 0.04 0.11 0.04 -0.04 2.09 2.25 1o9oA1 GLU 295 HB3 0.03 -0.13 0.09 -0.04 1.99 1.94 1o9oA1 GLU 295 HG2 0.03 0.00 -0.11 -0.04 2.34 2.22 1o9oA1 GLU 295 HG3 0.03 -0.07 -0.10 -0.04 2.34 2.17 1o9oA1 ILE 296 H -0.05 0.59 -0.05 -0.55 8.25 8.19 1o9oA1 ILE 296 HA 0.18 -0.09 0.53 -0.75 4.18 4.05 1o9oA1 ILE 296 HB -0.11 0.12 0.12 -0.04 1.89 1.98 1o9oA1 ILE 296 HG12 0.06 -0.12 -0.08 -0.04 1.49 1.31 1o9oA1 ILE 296 HG13 -0.03 0.23 -0.01 -0.04 1.21 1.35 1o9oA1 ILE 296 HG23 0.09 -0.00 -0.16 -0.04 0.93 0.82 1o9oA1 ILE 296 HD13 -0.06 -0.03 -0.23 -0.04 0.88 0.53 1o9oA1 ALA 297 H 0.09 0.03 0.19 -0.55 8.40 8.17 1o9oA1 ALA 297 HA 0.01 0.18 0.38 -0.75 4.34 4.15 1o9oA1 ALA 297 HB3 0.01 -0.01 0.19 -0.04 1.41 1.55 1o9oA1 PRO 298 HA 0.00 0.14 0.43 -0.51 4.44 4.50 1o9oA1 PRO 298 HB2 0.01 -0.08 0.17 -0.04 2.28 2.34 1o9oA1 PRO 298 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 1o9oA1 PRO 298 HG2 0.01 0.08 0.12 -0.04 2.03 2.20 1o9oA1 PRO 298 HG3 0.00 0.11 0.14 -0.04 2.03 2.24 1o9oA1 PRO 298 HD2 0.01 0.07 0.22 -0.04 3.68 3.93 1o9oA1 PRO 298 HD3 0.00 0.21 0.24 -0.04 3.65 4.06 1o9oA1 MET 299 H 0.02 0.15 -0.03 -0.55 8.47 8.06 1o9oA1 MET 299 HA 0.02 0.14 0.46 -0.75 4.52 4.39 1o9oA1 MET 299 HB2 0.03 -0.13 0.02 -0.04 2.15 2.02 1o9oA1 MET 299 HB3 0.03 0.02 -0.01 -0.04 2.03 2.03 1o9oA1 MET 299 HG2 0.02 0.05 0.03 -0.04 2.63 2.68 1o9oA1 MET 299 HG3 0.02 -0.01 0.06 -0.04 2.56 2.59 1o9oA1 MET 299 HE3 0.02 0.04 0.08 -0.04 2.10 2.20 1o9oA1 LEU 300 H 0.02 0.14 -0.18 -0.55 8.37 7.80 1o9oA1 LEU 300 HA 0.01 0.04 0.50 -0.75 4.35 4.15 1o9oA1 LEU 300 HB2 0.01 -0.13 0.09 -0.04 1.64 1.56 1o9oA1 LEU 300 HB3 0.05 0.09 0.06 -0.04 1.64 1.79 1o9oA1 LEU 300 HG -0.02 0.06 -0.28 -0.04 1.64 1.35 1o9oA1 LEU 300 HD13 -0.12 -0.02 0.03 -0.04 0.93 0.78 1o9oA1 LEU 300 HD23 0.09 0.02 -0.08 -0.04 0.89 0.88 1o9oA1 ARG 301 H 0.00 0.62 -0.17 -0.55 8.46 8.36 1o9oA1 ARG 301 HA -0.01 0.02 0.39 -0.75 4.34 3.98 1o9oA1 ARG 301 HB2 -0.08 0.21 -0.11 -0.04 1.90 1.88 1o9oA1 ARG 301 HB3 -0.04 0.05 0.02 -0.04 1.80 1.79 1o9oA1 ARG 301 HG2 -0.16 -0.08 -0.13 -0.04 1.67 1.26 1o9oA1 ARG 301 HG3 -0.58 -0.05 0.03 -0.04 1.67 1.03 1o9oA1 ARG 301 HD2 -0.42 -0.14 -0.24 -0.04 3.22 2.38 1o9oA1 ARG 301 HD3 -0.18 0.26 -0.00 -0.04 3.22 3.25 1o9oA1 ALA 302 H 0.02 0.44 -0.25 -0.55 8.40 8.07 1o9oA1 ALA 302 HA 0.07 0.06 0.47 -0.75 4.34 4.19 1o9oA1 ALA 302 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1o9oA1 SER 303 H 0.03 0.39 -0.13 -0.55 8.46 8.20 1o9oA1 SER 303 HA 0.04 0.06 0.49 -0.75 4.49 4.33 1o9oA1 SER 303 HB2 0.02 -0.03 0.05 -0.04 3.95 3.95 1o9oA1 SER 303 HB3 0.03 0.00 0.11 -0.04 3.93 4.03 1o9oA1 LEU 304 H 0.01 0.42 -0.28 -0.55 8.37 7.98 1o9oA1 LEU 304 HA -0.25 0.06 0.46 -0.75 4.35 3.87 1o9oA1 LEU 304 HB2 0.07 0.11 0.14 -0.04 1.64 1.92 1o9oA1 LEU 304 HB3 -0.52 -0.01 -0.02 -0.04 1.64 1.05 1o9oA1 LEU 304 HG -0.17 0.03 0.01 -0.04 1.64 1.47 1o9oA1 LEU 304 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1o9oA1 LEU 304 HD23 -0.71 -0.00 -0.12 -0.04 0.89 0.02 1o9oA1 ASP 305 H 0.18 0.44 -0.18 -0.55 8.40 8.28 1o9oA1 ASP 305 HA 0.35 0.03 0.41 -0.75 4.63 4.66 1o9oA1 ASP 305 HB2 0.15 0.09 0.20 -0.04 2.71 3.12 1o9oA1 ASP 305 HB3 0.16 -0.06 -0.00 -0.04 2.70 2.76 1o9oA1 ALA 306 H 0.09 0.43 -0.24 -0.55 8.40 8.14 1o9oA1 ALA 306 HA 0.05 0.04 0.48 -0.75 4.34 4.16 1o9oA1 ALA 306 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 1o9oA1 THR 307 H 0.12 0.33 -0.66 -0.55 8.28 7.52 1o9oA1 THR 307 HA 0.03 0.13 0.97 -0.75 4.39 4.77 1o9oA1 THR 307 HB 0.09 -0.11 0.12 -0.04 4.32 4.39 1o9oA1 THR 307 HG23 0.03 -0.03 -0.12 -0.04 1.22 1.07 1o9oA1 VAL 308 H -0.01 0.34 -0.13 -0.55 8.24 7.89 1o9oA1 VAL 308 HA -0.88 0.08 0.42 -0.75 4.13 3.00 1o9oA1 VAL 308 HB -0.16 -0.04 0.08 -0.04 2.12 1.97 1o9oA1 VAL 308 HG13 -0.00 0.03 0.08 -0.04 0.97 1.04 1o9oA1 VAL 308 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 1o9oA1 GLY 309 H -0.05 0.07 -0.46 -0.55 8.43 7.44 1o9oA1 GLY 309 HA2 -0.04 0.10 0.44 -0.51 4.01 4.00 1o9oA1 GLY 309 HA3 -0.02 -0.03 0.22 -0.51 4.01 3.67 1o9oA1 LEU 310 H -0.02 0.41 -0.31 -0.55 8.37 7.90 1o9oA1 LEU 310 HA 0.06 -0.09 0.39 -0.75 4.35 3.95 1o9oA1 LEU 310 HB2 0.17 0.12 0.07 -0.04 1.64 1.95 1o9oA1 LEU 310 HB3 0.24 -0.07 -0.00 -0.04 1.64 1.77 1o9oA1 LEU 310 HG 0.04 0.08 0.10 -0.04 1.64 1.82 1o9oA1 LEU 310 HD13 0.09 0.02 -0.05 -0.04 0.93 0.94 1o9oA1 LEU 310 HD23 0.03 -0.03 0.00 -0.04 0.89 0.86 1o9oA1 THR 311 H 0.05 -0.01 0.23 -0.55 8.28 8.00 1o9oA1 THR 311 HA 0.16 0.37 0.91 -0.75 4.39 5.08 1o9oA1 THR 311 HB 0.03 -0.05 0.17 -0.04 4.32 4.43 1o9oA1 THR 311 HG23 0.03 0.08 0.04 -0.04 1.22 1.32 1o9oA1 PRO 312 HA -0.44 0.11 0.43 -0.51 4.44 4.03 1o9oA1 PRO 312 HB2 0.04 0.00 0.06 -0.04 2.28 2.35 1o9oA1 PRO 312 HB3 0.10 0.07 0.10 -0.04 2.02 2.24 1o9oA1 PRO 312 HG2 0.13 0.07 0.10 -0.04 2.03 2.29 1o9oA1 PRO 312 HG3 0.36 0.11 0.08 -0.04 2.03 2.54 1o9oA1 PRO 312 HD2 0.07 0.06 0.25 -0.04 3.68 4.02 1o9oA1 PRO 312 HD3 0.19 0.31 0.27 -0.04 3.65 4.38 1o9oA1 LYS 313 H -0.02 0.16 -0.17 -0.55 8.42 7.83 1o9oA1 LYS 313 HA -0.04 0.12 0.44 -0.75 4.32 4.08 1o9oA1 LYS 313 HB2 -0.01 0.06 0.11 -0.04 1.87 1.98 1o9oA1 LYS 313 HB3 -0.02 -0.05 0.11 -0.04 1.79 1.79 1o9oA1 LYS 313 HG2 -0.03 -0.01 -0.20 -0.04 1.46 1.18 1o9oA1 LYS 313 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 1o9oA1 LYS 313 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1o9oA1 LYS 313 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1o9oA1 LYS 313 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1o9oA1 LYS 313 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1o9oA1 GLU 314 H -0.05 0.13 -0.08 -0.55 8.60 8.06 1o9oA1 GLU 314 HA -0.06 0.06 0.44 -0.75 4.29 3.97 1o9oA1 GLU 314 HB2 -0.04 0.03 0.11 -0.04 2.09 2.15 1o9oA1 GLU 314 HB3 -0.03 0.01 0.12 -0.04 1.99 2.05 1o9oA1 GLU 314 HG2 -0.03 -0.02 0.18 -0.04 2.34 2.43 1o9oA1 GLU 314 HG3 -0.03 0.09 -0.12 -0.04 2.34 2.24 1o9oA1 TYR 315 H -0.14 0.32 -0.52 -0.55 8.29 7.40 1o9oA1 TYR 315 HA -0.29 0.03 0.42 -0.75 4.56 3.97 1o9oA1 TYR 315 HB2 -1.20 0.05 -0.01 -0.04 3.06 1.85 1o9oA1 TYR 315 HB3 -0.82 0.06 0.17 -0.04 2.98 2.35 1o9oA1 TYR 315 HD2 -0.34 0.00 -0.02 -0.04 7.15 6.75 1o9oA1 TYR 315 HE2 -0.03 0.00 -0.00 -0.04 6.85 6.78 1o9oA1 ASP 316 H -0.17 0.58 -0.04 -0.55 8.40 8.23 1o9oA1 ASP 316 HA -0.43 0.03 0.47 -0.75 4.63 3.95 1o9oA1 ASP 316 HB2 -0.11 0.09 0.21 -0.04 2.71 2.86 1o9oA1 ASP 316 HB3 -0.13 -0.05 0.05 -0.04 2.70 2.53 1o9oA1 GLU 317 H -0.13 0.47 -0.15 -0.55 8.60 8.24 1o9oA1 GLU 317 HA -0.10 0.03 0.46 -0.75 4.29 3.92 1o9oA1 GLU 317 HB2 -0.07 0.03 0.09 -0.04 2.09 2.10 1o9oA1 GLU 317 HB3 -0.08 0.08 0.13 -0.04 1.99 2.08 1o9oA1 GLU 317 HG2 -0.05 -0.00 -0.01 -0.04 2.34 2.24 1o9oA1 GLU 317 HG3 -0.06 0.01 -0.12 -0.04 2.34 2.12 1o9oA1 ALA 318 H -0.15 0.48 -0.25 -0.55 8.40 7.94 1o9oA1 ALA 318 HA -0.11 -0.02 0.36 -0.75 4.34 3.82 1o9oA1 ALA 318 HB3 -0.13 0.08 0.15 -0.04 1.41 1.46 1o9oA1 ARG 319 H -0.30 0.46 -0.23 -0.55 8.46 7.84 1o9oA1 ARG 319 HA -0.19 0.05 0.47 -0.75 4.34 3.91 1o9oA1 ARG 319 HB2 -0.31 0.11 0.14 -0.04 1.90 1.80 1o9oA1 ARG 319 HB3 -0.20 -0.03 0.04 -0.04 1.80 1.57 1o9oA1 ARG 319 HG2 -0.29 -0.02 0.04 -0.04 1.67 1.36 1o9oA1 ARG 319 HG3 -0.64 0.14 0.07 -0.04 1.67 1.20 1o9oA1 ARG 319 HD2 -0.20 0.00 0.01 -0.04 3.22 2.99 1o9oA1 ARG 319 HD3 -0.44 -0.03 -0.01 -0.04 3.22 2.69 1o9oA1 ARG 320 H -0.15 0.49 -0.17 -0.55 8.46 8.09 1o9oA1 ARG 320 HA -0.09 0.01 0.46 -0.75 4.34 3.97 1o9oA1 ARG 320 HB2 -0.08 0.10 0.16 -0.04 1.90 2.04 1o9oA1 ARG 320 HB3 -0.07 -0.07 0.06 -0.04 1.80 1.69 1o9oA1 ARG 320 HG2 -0.08 -0.05 0.06 -0.04 1.67 1.56 1o9oA1 ARG 320 HG3 -0.11 0.43 0.17 -0.04 1.67 2.11 1o9oA1 ARG 320 HD2 -0.06 -0.02 0.03 -0.04 3.22 3.13 1o9oA1 ARG 320 HD3 -0.05 -0.03 0.01 -0.04 3.22 3.10 1o9oA1 ILE 321 H -0.10 0.61 -0.15 -0.55 8.25 8.06 1o9oA1 ILE 321 HA -0.06 -0.05 0.40 -0.75 4.18 3.71 1o9oA1 ILE 321 HB -0.09 0.26 0.10 -0.04 1.89 2.12 1o9oA1 ILE 321 HG12 -0.06 -0.09 -0.00 -0.04 1.49 1.30 1o9oA1 ILE 321 HG13 -0.08 0.35 0.07 -0.04 1.21 1.51 1o9oA1 ILE 321 HG23 -0.06 -0.02 -0.16 -0.04 0.93 0.65 1o9oA1 ILE 321 HD13 -0.06 -0.03 -0.07 -0.04 0.88 0.68 1o9oA1 GLY 322 H -0.11 0.30 -0.34 -0.55 8.43 7.73 1o9oA1 GLY 322 HA2 -0.09 -0.01 0.42 -0.51 4.01 3.82 1o9oA1 GLY 322 HA3 -0.11 0.08 0.33 -0.51 4.01 3.80 1o9oA1 ARG 323 H -0.09 0.59 -0.01 -0.55 8.46 8.41 1o9oA1 ARG 323 HA -0.06 0.04 0.47 -0.75 4.34 4.03 1o9oA1 ARG 323 HB2 -0.06 0.11 0.22 -0.04 1.90 2.13 1o9oA1 ARG 323 HB3 -0.05 -0.06 0.03 -0.04 1.80 1.68 1o9oA1 ARG 323 HG2 -0.06 -0.01 0.06 -0.04 1.67 1.62 1o9oA1 ARG 323 HG3 -0.08 0.09 0.10 -0.04 1.67 1.74 1o9oA1 ARG 323 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.12 1o9oA1 ARG 323 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.12 1o9oA1 ARG 324 H -0.05 0.64 -0.08 -0.55 8.46 8.41 1o9oA1 ARG 324 HA -0.03 -0.01 0.38 -0.75 4.34 3.92 1o9oA1 ARG 324 HB2 -0.05 0.15 0.19 -0.04 1.90 2.15 1o9oA1 ARG 324 HB3 -0.04 -0.11 -0.02 -0.04 1.80 1.59 1o9oA1 ARG 324 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 1o9oA1 ARG 324 HG3 -0.04 0.14 0.04 -0.04 1.67 1.77 1o9oA1 ARG 324 HD2 -0.05 0.01 -0.03 -0.04 3.22 3.11 1o9oA1 ARG 324 HD3 -0.04 -0.06 -0.01 -0.04 3.22 3.07 1o9oA1 GLY 325 H -0.05 0.62 -0.25 -0.55 8.43 8.21 1o9oA1 GLY 325 HA2 -0.03 -0.20 0.12 -0.51 4.01 3.40 1o9oA1 GLY 325 HA3 -0.04 0.14 0.22 -0.51 4.01 3.81 1o9oA1 ARG 326 H -0.03 0.51 -0.15 -0.55 8.46 8.24 1o9oA1 ARG 326 HA 0.04 -0.00 0.54 -0.75 4.34 4.17 1o9oA1 ARG 326 HB2 -0.04 0.07 0.21 -0.04 1.90 2.10 1o9oA1 ARG 326 HB3 -0.03 -0.05 0.08 -0.04 1.80 1.76 1o9oA1 ARG 326 HG2 -0.02 -0.09 0.13 -0.04 1.67 1.65 1o9oA1 ARG 326 HG3 -0.06 0.21 0.09 -0.04 1.67 1.86 1o9oA1 ARG 326 HD2 -0.11 -0.10 0.06 -0.04 3.22 3.03 1o9oA1 ARG 326 HD3 -0.13 0.05 0.12 -0.04 3.22 3.21 1o9oA1 ARG 327 H -0.01 0.62 0.01 -0.55 8.46 8.53 1o9oA1 ARG 327 HA 0.02 0.03 0.44 -0.75 4.34 4.07 1o9oA1 ARG 327 HB2 -0.01 0.01 0.13 -0.04 1.90 1.99 1o9oA1 ARG 327 HB3 -0.01 0.12 0.17 -0.04 1.80 2.04 1o9oA1 ARG 327 HG2 0.01 -0.03 -0.17 -0.04 1.67 1.44 1o9oA1 ARG 327 HG3 0.01 -0.02 0.07 -0.04 1.67 1.69 1o9oA1 ARG 327 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1o9oA1 ARG 327 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.19 1o9oA1 GLU 328 H 0.02 0.44 -0.26 -0.55 8.60 8.25 1o9oA1 GLU 328 HA 0.03 0.11 0.66 -0.75 4.29 4.33 1o9oA1 GLU 328 HB2 0.00 0.07 0.06 -0.04 2.09 2.19 1o9oA1 GLU 328 HB3 0.01 -0.10 0.05 -0.04 1.99 1.91 1o9oA1 GLU 328 HG2 0.00 0.02 0.01 -0.04 2.34 2.34 1o9oA1 GLU 328 HG3 -0.01 0.12 -0.01 -0.04 2.34 2.41 1o9oA1 LEU 329 H 0.08 0.46 -0.17 -0.55 8.37 8.20 1o9oA1 LEU 329 HA 0.14 -0.02 0.50 -0.75 4.35 4.21 1o9oA1 LEU 329 HB2 0.17 0.05 0.15 -0.04 1.64 1.96 1o9oA1 LEU 329 HB3 0.19 0.15 0.22 -0.04 1.64 2.16 1o9oA1 LEU 329 HG 0.58 -0.01 -0.22 -0.04 1.64 1.94 1o9oA1 LEU 329 HD13 0.34 -0.02 0.01 -0.04 0.93 1.22 1o9oA1 LEU 329 HD23 0.48 0.01 -0.05 -0.04 0.89 1.29 1o9oA1 GLY 330 H 0.14 0.51 -0.11 -0.55 8.43 8.42 1o9oA1 GLY 330 HA2 0.28 -0.00 0.35 -0.51 4.01 4.13 1o9oA1 GLY 330 HA3 0.13 0.10 0.29 -0.51 4.01 4.02 1o9oA1 GLU 331 H 0.09 0.21 -0.50 -0.55 8.60 7.86 1o9oA1 GLU 331 HA 0.07 0.05 0.37 -0.75 4.29 4.04 1o9oA1 GLU 331 HB2 0.04 0.16 0.11 -0.04 2.09 2.36 1o9oA1 GLU 331 HB3 0.03 -0.05 0.05 -0.04 1.99 1.98 1o9oA1 GLU 331 HG2 0.04 -0.03 0.05 -0.04 2.34 2.35 1o9oA1 GLU 331 HG3 0.05 0.15 0.12 -0.04 2.34 2.62 1o9oA1 VAL 332 H 0.07 0.36 -0.23 -0.55 8.24 7.89 1o9oA1 VAL 332 HA -0.02 0.00 0.44 -0.75 4.13 3.79 1o9oA1 VAL 332 HB -0.10 0.24 0.16 -0.04 2.12 2.38 1o9oA1 VAL 332 HG13 -0.21 -0.02 -0.15 -0.04 0.97 0.54 1o9oA1 VAL 332 HG23 0.02 0.01 0.10 -0.04 0.95 1.03 1o9oA1 PHE 333 H 0.21 0.33 -0.27 -0.55 8.34 8.05 1o9oA1 PHE 333 HA 0.02 0.04 0.36 -0.75 4.62 4.29 1o9oA1 PHE 333 HB2 0.05 0.13 0.12 -0.04 3.15 3.41 1o9oA1 PHE 333 HB3 0.04 0.02 0.20 -0.04 3.06 3.27 1o9oA1 PHE 333 HD2 0.04 0.15 -0.16 -0.04 7.28 7.27 1o9oA1 PHE 333 HE2 0.05 0.04 -0.14 -0.04 7.38 7.28 1o9oA1 PHE 333 HZ -0.04 -0.01 -0.38 -0.04 7.32 6.85 1o9oA1 GLU 334 H 0.07 0.33 -0.83 -0.55 8.60 7.62 1o9oA1 GLU 334 HA 0.08 0.09 0.61 -0.75 4.29 4.31 1o9oA1 GLU 334 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 1o9oA1 GLU 334 HB3 0.04 -0.08 0.05 -0.04 1.99 1.96 1o9oA1 GLU 334 HG2 0.07 -0.03 -0.00 -0.04 2.34 2.33 1o9oA1 GLU 334 HG3 0.07 0.26 0.17 -0.04 2.34 2.80 1o9oA1 GLY 335 H 0.01 0.28 0.07 -0.55 8.43 8.24 1o9oA1 GLY 335 HA2 0.01 0.12 0.63 -0.51 4.01 4.26 1o9oA1 GLY 335 HA3 -0.00 -0.04 0.31 -0.51 4.01 3.77 1o9oA1 VAL 336 H 0.02 0.20 -0.36 -0.55 8.24 7.56 1o9oA1 VAL 336 HA -0.00 0.15 0.77 -0.75 4.13 4.29 1o9oA1 VAL 336 HB -0.06 0.07 0.01 -0.04 2.12 2.10 1o9oA1 VAL 336 HG13 -0.06 -0.02 -0.37 -0.04 0.97 0.48 1o9oA1 VAL 336 HG23 -0.19 0.01 -0.25 -0.04 0.95 0.48 1o9oA1 ASP 337 H 0.01 0.51 0.34 -0.55 8.40 8.71 1o9oA1 ASP 337 HA 0.13 0.15 0.75 -0.75 4.63 4.90 1o9oA1 ASP 337 HB2 -0.04 -0.00 0.18 -0.04 2.71 2.80 1o9oA1 ASP 337 HB3 0.08 -0.06 0.10 -0.04 2.70 2.77 1o9oA1 VAL 338 H -0.02 0.38 0.28 -0.55 8.24 8.34 1o9oA1 VAL 338 HA 0.21 0.24 0.82 -0.75 4.13 4.64 1o9oA1 VAL 338 HB -0.06 0.03 0.05 -0.04 2.12 2.10 1o9oA1 VAL 338 HG13 -0.25 -0.04 -0.34 -0.04 0.97 0.30 1o9oA1 VAL 338 HG23 -0.10 -0.02 -0.22 -0.04 0.95 0.57 1o9oA1 LEU 339 H -0.01 0.72 0.44 -0.55 8.37 8.97 1o9oA1 LEU 339 HA -0.14 0.31 1.03 -0.75 4.35 4.79 1o9oA1 LEU 339 HB2 -0.26 -0.04 0.10 -0.04 1.64 1.39 1o9oA1 LEU 339 HB3 -0.21 -0.02 0.06 -0.04 1.64 1.43 1o9oA1 LEU 339 HG -0.58 0.02 -0.22 -0.04 1.64 0.81 1o9oA1 LEU 339 HD13 -0.16 -0.02 -0.11 -0.04 0.93 0.60 1o9oA1 LEU 339 HD23 -0.32 0.01 -0.12 -0.04 0.89 0.42 1o9oA1 LEU 340 H -0.12 0.51 0.32 -0.55 8.37 8.52 1o9oA1 LEU 340 HA -0.14 0.38 1.06 -0.75 4.35 4.90 1o9oA1 LEU 340 HB2 -0.07 -0.00 -0.19 -0.04 1.64 1.33 1o9oA1 LEU 340 HB3 -0.09 -0.07 -0.03 -0.04 1.64 1.41 1o9oA1 LEU 340 HG -0.12 -0.02 -0.27 -0.04 1.64 1.19 1o9oA1 LEU 340 HD13 -0.06 0.03 -0.13 -0.04 0.93 0.73 1o9oA1 LEU 340 HD23 -0.04 -0.01 -0.19 -0.04 0.89 0.62 1o9oA1 THR 341 H -0.15 0.57 0.33 -0.55 8.28 8.47 1o9oA1 THR 341 HA -0.32 0.14 0.80 -0.75 4.39 4.26 1o9oA1 THR 341 HB -0.06 -0.05 -0.08 -0.04 4.32 4.09 1o9oA1 THR 341 HG23 0.02 0.11 -0.08 -0.04 1.22 1.23 1o9oA1 TYR 342 H -0.27 0.13 0.16 -0.55 8.29 7.75 1o9oA1 TYR 342 HA -0.09 0.13 0.56 -0.75 4.56 4.41 1o9oA1 TYR 342 HB2 -0.37 -0.02 -0.04 -0.04 3.06 2.59 1o9oA1 TYR 342 HB3 -0.28 0.10 0.12 -0.04 2.98 2.88 1o9oA1 TYR 342 HD2 -0.24 0.06 -0.06 -0.04 7.15 6.87 1o9oA1 TYR 342 HE2 -0.12 0.12 -0.07 -0.04 6.85 6.74 1o9oA1 SER 343 H 0.08 0.25 0.22 -0.55 8.46 8.47 1o9oA1 SER 343 HA 0.08 0.17 0.64 -0.75 4.49 4.62 1o9oA1 SER 343 HB2 0.03 0.09 -0.16 -0.04 3.95 3.87 1o9oA1 SER 343 HB3 0.01 0.01 -0.18 -0.04 3.93 3.73 1o9oA1 ALA 344 H 0.05 0.16 0.13 -0.55 8.40 8.19 1o9oA1 ALA 344 HA 0.14 0.09 0.44 -0.75 4.34 4.26 1o9oA1 ALA 344 HB3 0.08 0.05 -0.07 -0.04 1.41 1.44 1o9oA1 PRO 345 HA -0.06 0.05 0.49 -0.51 4.44 4.40 1o9oA1 PRO 345 HB2 0.14 0.05 0.05 -0.04 2.28 2.49 1o9oA1 PRO 345 HB3 0.18 0.07 0.11 -0.04 2.02 2.34 1o9oA1 PRO 345 HG2 0.20 -0.09 0.16 -0.04 2.03 2.26 1o9oA1 PRO 345 HG3 0.37 -0.00 0.07 -0.04 2.03 2.43 1o9oA1 PRO 345 HD2 0.28 0.15 0.20 -0.04 3.68 4.27 1o9oA1 PRO 345 HD3 0.24 0.18 0.22 -0.04 3.65 4.26 1o9oA1 GLY 346 H 0.15 0.34 -0.14 -0.55 8.43 8.24 1o9oA1 GLY 346 HA2 -0.01 -0.03 0.27 -0.51 4.01 3.73 1o9oA1 GLY 346 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.85 1o9oA1 THR 347 H -0.03 -0.02 0.06 -0.55 8.28 7.74 1o9oA1 THR 347 HA -0.05 0.28 0.37 -0.75 4.39 4.24 1o9oA1 THR 347 HB -0.15 0.10 0.04 -0.04 4.32 4.27 1o9oA1 THR 347 HG23 -0.06 0.04 -0.01 -0.04 1.22 1.15 1o9oA1 ALA 348 H -0.29 0.21 0.12 -0.55 8.40 7.90 1o9oA1 ALA 348 HA -1.32 0.01 0.34 -0.75 4.34 2.62 1o9oA1 ALA 348 HB3 -0.36 0.04 0.07 -0.04 1.41 1.13 1o9oA1 PRO 349 HA 0.01 0.00 0.45 -0.51 4.44 4.39 1o9oA1 PRO 349 HB2 0.00 0.13 -0.00 -0.04 2.28 2.36 1o9oA1 PRO 349 HB3 0.01 -0.02 0.07 -0.04 2.02 2.03 1o9oA1 PRO 349 HG2 0.06 -0.11 -0.06 -0.04 2.03 1.87 1o9oA1 PRO 349 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 1o9oA1 PRO 349 HD2 -0.22 0.10 0.04 -0.04 3.68 3.56 1o9oA1 PRO 349 HD3 -0.58 0.15 0.12 -0.04 3.65 3.29 1o9oA1 ALA 350 H -0.01 0.06 0.20 -0.55 8.40 8.09 1o9oA1 ALA 350 HA -0.58 0.20 0.61 -0.75 4.34 3.82 1o9oA1 ALA 350 HB3 -0.20 0.00 0.17 -0.04 1.41 1.35 1o9oA1 LYS 351 H -0.18 0.69 0.31 -0.55 8.42 8.68 1o9oA1 LYS 351 HA -0.02 0.05 0.31 -0.75 4.32 3.90 1o9oA1 LYS 351 HB2 -0.06 0.04 0.00 -0.04 1.87 1.81 1o9oA1 LYS 351 HB3 -0.02 -0.00 -0.06 -0.04 1.79 1.67 1o9oA1 LYS 351 HG2 -0.02 -0.16 -0.64 -0.04 1.46 0.60 1o9oA1 LYS 351 HG3 0.00 0.15 -0.17 -0.04 1.46 1.41 1o9oA1 LYS 351 HD2 0.01 -0.16 -0.10 -0.04 1.69 1.40 1o9oA1 LYS 351 HD3 0.03 0.18 -0.12 -0.04 1.68 1.72 1o9oA1 LYS 351 HE2 0.03 0.06 -0.08 -0.04 2.99 2.95 1o9oA1 LYS 351 HE3 0.01 -0.14 -0.02 -0.04 2.99 2.79 1o9oA1 ALA 352 H -0.08 0.09 -0.32 -0.55 8.40 7.54 1o9oA1 ALA 352 HA -0.02 0.10 0.38 -0.75 4.34 4.04 1o9oA1 ALA 352 HB3 -0.04 0.00 0.04 -0.04 1.41 1.37 1o9oA1 LEU 353 H -0.03 0.44 -0.34 -0.55 8.37 7.89 1o9oA1 LEU 353 HA -0.00 0.07 0.41 -0.75 4.35 4.07 1o9oA1 LEU 353 HB2 -0.00 0.13 0.01 -0.04 1.64 1.74 1o9oA1 LEU 353 HB3 0.01 -0.04 0.04 -0.04 1.64 1.60 1o9oA1 LEU 353 HG -0.02 -0.05 0.05 -0.04 1.64 1.58 1o9oA1 LEU 353 HD13 0.01 -0.02 0.04 -0.04 0.93 0.91 1o9oA1 LEU 353 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1o9oA1 ALA 354 H -0.00 0.45 -0.46 -0.55 8.40 7.84 1o9oA1 ALA 354 HA 0.01 0.07 0.29 -0.75 4.34 3.96 1o9oA1 ALA 354 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1o9oA1 SER 355 H 0.03 0.25 -0.15 -0.55 8.46 8.04 1o9oA1 SER 355 HA 0.05 0.15 0.73 -0.75 4.49 4.67 1o9oA1 SER 355 HB2 0.04 0.20 -0.16 -0.04 3.95 3.99 1o9oA1 SER 355 HB3 0.04 -0.01 -0.10 -0.04 3.93 3.82 1o9oA1 THR 356 H 0.08 0.23 0.08 -0.55 8.28 8.13 1o9oA1 THR 356 HA 0.13 0.16 0.57 -0.75 4.39 4.49 1o9oA1 THR 356 HB 0.11 -0.13 -0.23 -0.04 4.32 4.04 1o9oA1 THR 356 HG23 0.06 0.04 -0.16 -0.04 1.22 1.12 1o9oA1 GLY 357 H 0.12 -0.03 -0.41 -0.55 8.43 7.57 1o9oA1 GLY 357 HA2 0.19 0.00 0.27 -0.51 4.01 3.97 1o9oA1 GLY 357 HA3 0.37 0.23 0.64 -0.51 4.01 4.73 1o9oA1 ASP 358 H 0.16 0.14 0.12 -0.55 8.40 8.27 1o9oA1 ASP 358 HA 0.07 0.17 0.58 -0.75 4.63 4.70 1o9oA1 ASP 358 HB2 0.08 0.04 0.12 -0.04 2.71 2.91 1o9oA1 ASP 358 HB3 0.11 -0.01 0.16 -0.04 2.70 2.92 1o9oA1 PRO 359 HA 0.07 0.19 0.55 -0.51 4.44 4.74 1o9oA1 PRO 359 HB2 -0.03 0.00 -0.02 -0.04 2.28 2.19 1o9oA1 PRO 359 HB3 0.02 -0.08 -0.05 -0.04 2.02 1.87 1o9oA1 PRO 359 HG2 0.03 0.02 0.00 -0.04 2.03 2.03 1o9oA1 PRO 359 HG3 0.05 0.16 -0.06 -0.04 2.03 2.14 1o9oA1 PRO 359 HD2 0.02 0.11 0.12 -0.04 3.68 3.89 1o9oA1 PRO 359 HD3 0.05 0.26 0.30 -0.04 3.65 4.22 1o9oA1 ARG 360 H 0.03 0.13 -0.51 -0.55 8.46 7.56 1o9oA1 ARG 360 HA 0.12 0.07 0.31 -0.75 4.34 4.09 1o9oA1 ARG 360 HB2 0.20 0.08 0.07 -0.04 1.90 2.22 1o9oA1 ARG 360 HB3 0.08 -0.01 0.07 -0.04 1.80 1.90 1o9oA1 ARG 360 HG2 -0.12 -0.10 -0.06 -0.04 1.67 1.36 1o9oA1 ARG 360 HG3 -1.03 0.01 -0.19 -0.04 1.67 0.41 1o9oA1 ARG 360 HD2 -0.18 0.45 0.11 -0.04 3.22 3.55 1o9oA1 ARG 360 HD3 -0.03 -0.10 0.03 -0.04 3.22 3.07 1o9oA1 TYR 361 H 0.12 0.14 -0.40 -0.55 8.29 7.60 1o9oA1 TYR 361 HA 0.18 0.17 0.60 -0.75 4.56 4.74 1o9oA1 TYR 361 HB2 0.13 -0.00 -0.34 -0.04 3.06 2.81 1o9oA1 TYR 361 HB3 0.22 0.07 -0.10 -0.04 2.98 3.13 1o9oA1 TYR 361 HD2 0.06 -0.03 -0.19 -0.04 7.15 6.95 1o9oA1 TYR 361 HE2 -0.11 0.10 -0.09 -0.04 6.85 6.70 1o9oA1 ASN 362 H 0.17 0.34 -0.40 -0.55 8.53 8.09 1o9oA1 ASN 362 HA 0.41 0.22 0.88 -0.75 4.76 5.51 1o9oA1 ASN 362 HB2 0.08 0.02 0.06 -0.04 2.88 3.00 1o9oA1 ASN 362 HB3 0.14 -0.08 0.12 -0.04 2.79 2.93 1o9oA1 ASN 362 HD21 0.10 0.54 -0.10 -0.04 7.03 7.53 1o9oA1 ASN 362 HD22 0.17 0.00 -0.10 -0.04 7.74 7.77 1o9oA1 ARG 363 H -0.03 0.50 0.12 -0.55 8.46 8.50 1o9oA1 ARG 363 HA -0.26 0.21 0.43 -0.75 4.34 3.97 1o9oA1 ARG 363 HB2 -1.58 -0.01 0.07 -0.04 1.90 0.34 1o9oA1 ARG 363 HB3 -0.40 -0.04 0.08 -0.04 1.80 1.40 1o9oA1 ARG 363 HG2 -0.11 0.05 0.05 -0.04 1.67 1.61 1o9oA1 ARG 363 HG3 -0.61 0.05 -0.11 -0.04 1.67 0.96 1o9oA1 ARG 363 HD2 -0.55 -0.07 -0.05 -0.04 3.22 2.51 1o9oA1 ARG 363 HD3 -0.32 -0.09 -0.08 -0.04 3.22 2.69 1o9oA1 LEU 364 H -0.06 0.15 -0.31 -0.55 8.37 7.60 1o9oA1 LEU 364 HA -0.17 0.09 0.34 -0.75 4.35 3.85 1o9oA1 LEU 364 HB2 0.11 0.01 0.03 -0.04 1.64 1.75 1o9oA1 LEU 364 HB3 -0.65 0.02 -0.03 -0.04 1.64 0.95 1o9oA1 LEU 364 HG -1.14 0.03 -0.55 -0.04 1.64 -0.06 1o9oA1 LEU 364 HD13 -0.24 0.01 -0.08 -0.04 0.93 0.57 1o9oA1 LEU 364 HD23 -1.07 -0.01 -0.11 -0.04 0.89 -0.35 1o9oA1 TRP 365 H -0.43 0.32 -0.16 -0.55 7.97 7.15 1o9oA1 TRP 365 HA 0.11 -0.02 0.42 -0.75 4.62 4.37 1o9oA1 TRP 365 HB2 0.09 0.10 -0.02 -0.04 3.23 3.35 1o9oA1 TRP 365 HB3 0.11 0.04 -0.03 -0.04 3.23 3.30 1o9oA1 TRP 365 HD1 0.11 0.10 0.06 -0.04 7.22 7.45 1o9oA1 TRP 365 HE1 0.15 0.12 -0.04 -0.04 10.20 10.38 1o9oA1 TRP 365 HE3 0.15 -0.01 -0.08 -0.04 7.59 7.61 1o9oA1 TRP 365 HZ2 0.12 -0.04 -0.08 -0.04 7.44 7.41 1o9oA1 TRP 365 HZ3 0.17 0.00 -0.09 -0.04 7.13 7.17 1o9oA1 TRP 365 HH2 0.11 -0.05 -0.08 -0.04 7.19 7.14 1o9oA1 THR 366 H 0.13 0.33 -0.29 -0.55 8.28 7.89 1o9oA1 THR 366 HA 0.16 0.07 0.36 -0.75 4.39 4.22 1o9oA1 THR 366 HB 0.10 0.14 0.00 -0.04 4.32 4.52 1o9oA1 THR 366 HG23 0.10 -0.06 -0.23 -0.04 1.22 0.99 1o9oA1 LEU 367 H 0.04 0.31 -0.27 -0.55 8.37 7.90 1o9oA1 LEU 367 HA -0.13 0.11 0.46 -0.75 4.35 4.04 1o9oA1 LEU 367 HB2 0.09 -0.05 0.09 -0.04 1.64 1.73 1o9oA1 LEU 367 HB3 -0.03 0.17 0.13 -0.04 1.64 1.87 1o9oA1 LEU 367 HG -0.09 0.00 -0.18 -0.04 1.64 1.33 1o9oA1 LEU 367 HD13 -0.18 -0.01 0.05 -0.04 0.93 0.75 1o9oA1 LEU 367 HD23 -0.09 -0.04 -0.02 -0.04 0.89 0.69 1o9oA1 MET 368 H 0.05 0.23 -0.13 -0.55 8.47 8.08 1o9oA1 MET 368 HA 0.00 0.05 0.56 -0.75 4.52 4.38 1o9oA1 MET 368 HB2 0.30 -0.00 0.12 -0.04 2.15 2.54 1o9oA1 MET 368 HB3 0.21 -0.07 0.06 -0.04 2.03 2.18 1o9oA1 MET 368 HG2 -0.05 0.30 -0.01 -0.04 2.63 2.82 1o9oA1 MET 368 HG3 0.09 -0.09 -0.09 -0.04 2.56 2.43 1o9oA1 MET 368 HE3 -0.06 0.05 -0.15 -0.04 2.10 1.90 1o9oA1 GLY 369 H 0.16 0.61 -0.17 -0.55 8.43 8.48 1o9oA1 GLY 369 HA2 0.23 0.12 0.35 -0.51 4.01 4.20 1o9oA1 GLY 369 HA3 0.25 0.07 0.61 -0.51 4.01 4.43 1o9oA1 ASN 370 H 0.30 0.01 -0.25 -0.55 8.53 8.05 1o9oA1 ASN 370 HA 0.22 -0.08 0.36 -0.75 4.76 4.50 1o9oA1 ASN 370 HB2 0.26 -0.09 -0.04 -0.04 2.88 2.97 1o9oA1 ASN 370 HB3 0.07 0.40 0.04 -0.04 2.79 3.26 1o9oA1 ASN 370 HD21 0.09 -0.10 -0.03 -0.04 7.03 6.96 1o9oA1 ASN 370 HD22 -0.21 0.48 -0.03 -0.04 7.74 7.94 1o9oA1 PRO 371 HA 0.04 0.47 0.47 -0.51 4.44 4.91 1o9oA1 PRO 371 HB2 0.01 0.02 -0.06 -0.04 2.28 2.21 1o9oA1 PRO 371 HB3 -0.01 -0.15 0.03 -0.04 2.02 1.86 1o9oA1 PRO 371 HG2 -0.05 -0.09 0.03 -0.04 2.03 1.88 1o9oA1 PRO 371 HG3 -0.06 -0.09 -0.41 -0.04 2.03 1.43 1o9oA1 PRO 371 HD2 -0.05 0.36 -0.11 -0.04 3.68 3.84 1o9oA1 PRO 371 HD3 -0.09 -0.14 0.13 -0.04 3.65 3.52 1o9oA1 CYS 372 H 0.02 0.46 0.30 -0.55 8.50 8.73 1o9oA1 CYS 372 HA -0.07 0.39 1.00 -0.75 4.58 5.15 1o9oA1 CYS 372 HB2 0.03 -0.12 0.03 -0.04 2.97 2.87 1o9oA1 CYS 372 HB3 -0.04 -0.02 -0.08 -0.04 2.97 2.79 1o9oA1 VAL 373 H -0.06 0.51 0.29 -0.55 8.24 8.43 1o9oA1 VAL 373 HA -0.06 0.32 1.10 -0.75 4.13 4.74 1o9oA1 VAL 373 HB -0.02 -0.03 0.05 -0.04 2.12 2.08 1o9oA1 VAL 373 HG13 -0.02 0.03 -0.10 -0.04 0.97 0.83 1o9oA1 VAL 373 HG23 -0.01 -0.02 -0.37 -0.04 0.95 0.51 1o9oA1 ASN 374 H -0.06 0.43 0.24 -0.55 8.53 8.60 1o9oA1 ASN 374 HA -0.03 0.26 0.99 -0.75 4.76 5.23 1o9oA1 ASN 374 HB2 -0.03 -0.07 -0.04 -0.04 2.88 2.70 1o9oA1 ASN 374 HB3 -0.04 -0.04 0.07 -0.04 2.79 2.75 1o9oA1 ASN 374 HD21 0.01 -0.08 -0.43 -0.04 7.03 6.50 1o9oA1 ASN 374 HD22 0.00 0.17 -0.31 -0.04 7.74 7.55 1o9oA1 VAL 375 H -0.01 0.66 0.25 -0.55 8.24 8.58 1o9oA1 VAL 375 HA -0.01 0.19 0.95 -0.75 4.13 4.50 1o9oA1 VAL 375 HB -0.00 -0.06 0.09 -0.04 2.12 2.11 1o9oA1 VAL 375 HG13 0.00 0.03 -0.19 -0.04 0.97 0.77 1o9oA1 VAL 375 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.77 1o9oA1 PRO 376 HA -0.00 -0.04 0.35 -0.51 4.44 4.24 1o9oA1 PRO 376 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.23 1o9oA1 PRO 376 HB3 -0.00 0.07 -0.05 -0.04 2.02 1.99 1o9oA1 PRO 376 HG2 0.01 0.13 -0.27 -0.04 2.03 1.85 1o9oA1 PRO 376 HG3 0.01 0.10 -0.46 -0.04 2.03 1.64 1o9oA1 PRO 376 HD2 -0.01 0.02 0.12 -0.04 3.68 3.77 1o9oA1 PRO 376 HD3 -0.01 0.28 -0.08 -0.04 3.65 3.81 1o9oA1 VAL 377 H -0.01 0.40 0.42 -0.55 8.24 8.50 1o9oA1 VAL 377 HA -0.01 0.23 1.06 -0.75 4.13 4.65 1o9oA1 VAL 377 HB -0.01 0.03 0.15 -0.04 2.12 2.25 1o9oA1 VAL 377 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.83 1o9oA1 VAL 377 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.85 1o9oA1 LEU 378 H -0.02 0.41 0.37 -0.55 8.37 8.58 1o9oA1 LEU 378 HA -0.02 0.18 0.49 -0.75 4.35 4.24 1o9oA1 LEU 378 HB2 -0.02 -0.11 0.15 -0.04 1.64 1.61 1o9oA1 LEU 378 HB3 -0.02 0.19 -0.04 -0.04 1.64 1.74 1o9oA1 LEU 378 HG -0.01 -0.06 -0.21 -0.04 1.64 1.32 1o9oA1 LEU 378 HD13 -0.02 -0.01 -0.35 -0.04 0.93 0.51 1o9oA1 LEU 378 HD23 -0.01 0.00 -0.19 -0.04 0.89 0.65 1o9oA1 LYS 379 H -0.03 0.26 0.12 -0.55 8.42 8.22 1o9oA1 LYS 379 HA -0.06 0.26 0.71 -0.75 4.32 4.48 1o9oA1 LYS 379 HB2 -0.04 -0.05 -0.10 -0.04 1.87 1.63 1o9oA1 LYS 379 HB3 -0.07 -0.02 -0.55 -0.04 1.79 1.11 1o9oA1 LYS 379 HG2 -0.15 0.05 -0.30 -0.04 1.46 1.02 1o9oA1 LYS 379 HG3 -0.07 -0.12 -0.77 -0.04 1.46 0.46 1o9oA1 LYS 379 HD2 -0.05 0.07 -0.13 -0.04 1.69 1.54 1o9oA1 LYS 379 HD3 -0.02 -0.06 -0.14 -0.04 1.68 1.41 1o9oA1 LYS 379 HE2 -0.03 -0.19 -0.16 -0.04 2.99 2.57 1o9oA1 LYS 379 HE3 -0.11 0.20 -0.12 -0.04 2.99 2.93 1o9oA1 VAL 380 H -0.06 0.71 0.16 -0.55 8.24 8.50 1o9oA1 VAL 380 HA -0.03 0.16 0.95 -0.75 4.13 4.46 1o9oA1 VAL 380 HB -0.04 0.01 0.12 -0.04 2.12 2.17 1o9oA1 VAL 380 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1o9oA1 VAL 380 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 1o9oA1 GLY 381 H -0.03 0.19 0.12 -0.55 8.43 8.17 1o9oA1 GLY 381 HA2 -0.02 0.04 0.33 -0.51 4.01 3.85 1o9oA1 GLY 381 HA3 -0.04 0.06 0.40 -0.51 4.01 3.92 1o9oA1 GLY 382 H -0.04 0.02 -0.67 -0.55 8.43 7.19 1o9oA1 GLY 382 HA2 -0.02 0.01 0.20 -0.51 4.01 3.68 1o9oA1 GLY 382 HA3 -0.03 0.21 0.64 -0.51 4.01 4.32 1o9oA1 LEU 383 H -0.11 0.38 -0.38 -0.55 8.37 7.71 1o9oA1 LEU 383 HA -0.15 0.24 0.72 -0.75 4.35 4.41 1o9oA1 LEU 383 HB2 -0.17 -0.03 0.14 -0.04 1.64 1.55 1o9oA1 LEU 383 HB3 -0.18 -0.02 0.07 -0.04 1.64 1.46 1o9oA1 LEU 383 HG -0.52 0.01 -0.03 -0.04 1.64 1.05 1o9oA1 LEU 383 HD13 -0.37 0.02 -0.09 -0.04 0.93 0.46 1o9oA1 LEU 383 HD23 -0.32 -0.04 -0.15 -0.04 0.89 0.34 1o9oA1 PRO 384 HA -0.12 0.15 0.60 -0.51 4.44 4.56 1o9oA1 PRO 384 HB2 -0.11 0.17 -0.05 -0.04 2.28 2.24 1o9oA1 PRO 384 HB3 -0.16 -0.02 0.05 -0.04 2.02 1.85 1o9oA1 PRO 384 HG2 -1.07 0.09 -0.17 -0.04 2.03 0.84 1o9oA1 PRO 384 HG3 -0.66 0.03 -0.02 -0.04 2.03 1.33 1o9oA1 PRO 384 HD2 -0.21 0.27 0.26 -0.04 3.68 3.96 1o9oA1 PRO 384 HD3 -0.32 0.28 0.33 -0.04 3.65 3.89 1o9oA1 ILE 385 H -0.04 0.62 0.36 -0.55 8.25 8.64 1o9oA1 ILE 385 HA 0.04 0.11 0.67 -0.75 4.18 4.24 1o9oA1 ILE 385 HB -0.01 -0.05 -0.05 -0.04 1.89 1.73 1o9oA1 ILE 385 HG12 -0.03 0.15 -0.52 -0.04 1.49 1.05 1o9oA1 ILE 385 HG13 -0.01 -0.08 -0.23 -0.04 1.21 0.85 1o9oA1 ILE 385 HG23 0.02 0.01 -0.18 -0.04 0.93 0.74 1o9oA1 ILE 385 HD13 0.02 -0.01 -0.32 -0.04 0.88 0.52 1o9oA1 GLY 386 H 0.04 0.15 0.08 -0.55 8.43 8.16 1o9oA1 GLY 386 HA2 0.00 0.20 1.02 -0.51 4.01 4.72 1o9oA1 GLY 386 HA3 0.01 0.07 0.16 -0.51 4.01 3.74 1o9oA1 VAL 387 H -0.01 0.55 0.22 -0.55 8.24 8.45 1o9oA1 VAL 387 HA -0.01 0.11 0.91 -0.75 4.13 4.38 1o9oA1 VAL 387 HB -0.06 0.04 0.03 -0.04 2.12 2.09 1o9oA1 VAL 387 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.62 1o9oA1 VAL 387 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.85 1o9oA1 GLN 388 H -0.07 0.80 0.20 -0.55 8.47 8.87 1o9oA1 GLN 388 HA -0.05 0.33 1.10 -0.75 4.36 4.98 1o9oA1 GLN 388 HB2 -0.01 -0.06 -0.24 -0.04 2.15 1.80 1o9oA1 GLN 388 HB3 -0.06 0.10 -0.16 -0.04 2.02 1.86 1o9oA1 GLN 388 HG2 -0.25 -0.04 -0.39 -0.04 2.40 1.68 1o9oA1 GLN 388 HG3 -0.09 -0.04 -0.15 -0.04 2.39 2.06 1o9oA1 GLN 388 HE21 0.30 0.08 0.04 -0.04 6.97 7.34 1o9oA1 GLN 388 HE22 0.08 0.31 -0.01 -0.04 7.69 8.03 1o9oA1 VAL 389 H -0.07 0.64 0.35 -0.55 8.24 8.61 1o9oA1 VAL 389 HA -0.10 0.26 0.95 -0.75 4.13 4.49 1o9oA1 VAL 389 HB -0.03 -0.04 0.15 -0.04 2.12 2.16 1o9oA1 VAL 389 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.70 1o9oA1 VAL 389 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.76 1o9oA1 ILE 390 H -0.14 0.68 0.40 -0.55 8.25 8.64 1o9oA1 ILE 390 HA -0.11 0.40 1.12 -0.75 4.18 4.84 1o9oA1 ILE 390 HB -0.33 -0.11 0.05 -0.04 1.89 1.46 1o9oA1 ILE 390 HG12 -0.46 0.04 -0.31 -0.04 1.49 0.72 1o9oA1 ILE 390 HG13 -0.40 -0.01 -0.50 -0.04 1.21 0.26 1o9oA1 ILE 390 HG23 -0.20 0.05 -0.15 -0.04 0.93 0.59 1o9oA1 ILE 390 HD13 -1.74 -0.02 -0.15 -0.04 0.88 -1.06 1o9oA1 ALA 391 H -0.06 0.41 0.20 -0.55 8.40 8.41 1o9oA1 ALA 391 HA 0.05 0.25 1.02 -0.75 4.34 4.91 1o9oA1 ALA 391 HB3 -0.09 -0.02 0.08 -0.04 1.41 1.33 1o9oA1 ARG 392 H -0.49 0.22 0.18 -0.55 8.46 7.82 1o9oA1 ARG 392 HA -1.02 0.02 0.40 -0.75 4.34 2.99 1o9oA1 ARG 392 HB2 -0.47 0.11 0.18 -0.04 1.90 1.68 1o9oA1 ARG 392 HB3 -0.20 -0.05 0.08 -0.04 1.80 1.59 1o9oA1 ARG 392 HG2 -0.07 0.09 0.02 -0.04 1.67 1.67 1o9oA1 ARG 392 HG3 -0.17 -0.02 0.10 -0.04 1.67 1.54 1o9oA1 ARG 392 HD2 -0.03 -0.03 -0.00 -0.04 3.22 3.11 1o9oA1 ARG 392 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1o9oA1 PHE 393 H 0.01 0.11 0.17 -0.55 8.34 8.09 1o9oA1 PHE 393 HA -0.03 0.02 0.45 -0.75 4.62 4.31 1o9oA1 PHE 393 HB2 0.02 0.06 0.08 -0.04 3.15 3.27 1o9oA1 PHE 393 HB3 -0.01 -0.02 0.13 -0.04 3.06 3.12 1o9oA1 PHE 393 HD2 0.05 0.00 -0.23 -0.04 7.28 7.07 1o9oA1 PHE 393 HE2 0.12 -0.01 -0.00 -0.04 7.38 7.45 1o9oA1 PHE 393 HZ 0.10 0.10 -0.04 -0.04 7.32 7.44 1o9oA1 GLY 394 H -0.66 0.12 0.20 -0.55 8.43 7.55 1o9oA1 GLY 394 HA2 -0.50 0.00 0.40 -0.51 4.01 3.40 1o9oA1 GLY 394 HA3 -0.28 0.22 0.71 -0.51 4.01 4.15 1o9oA1 ASN 395 H -0.16 0.62 -0.29 -0.55 8.53 8.16 1o9oA1 ASN 395 HA -0.09 0.14 0.83 -0.75 4.76 4.89 1o9oA1 ASN 395 HB2 -0.09 0.20 0.13 -0.04 2.88 3.08 1o9oA1 ASN 395 HB3 0.01 -0.14 0.20 -0.04 2.79 2.82 1o9oA1 ASN 395 HD21 -0.04 0.03 -0.10 -0.04 7.03 6.88 1o9oA1 ASN 395 HD22 -0.09 0.11 -0.30 -0.04 7.74 7.42 1o9oA1 ASP 396 H -0.09 0.29 -0.33 -0.55 8.40 7.73 1o9oA1 ASP 396 HA 0.03 0.10 0.35 -0.75 4.63 4.35 1o9oA1 ASP 396 HB2 0.20 0.03 0.02 -0.04 2.71 2.92 1o9oA1 ASP 396 HB3 0.23 0.03 -0.02 -0.04 2.70 2.90 1o9oA1 ALA 397 H -0.06 0.13 -0.20 -0.55 8.40 7.72 1o9oA1 ALA 397 HA 0.19 0.06 0.28 -0.75 4.34 4.12 1o9oA1 ALA 397 HB3 -0.09 0.03 0.01 -0.04 1.41 1.32 1o9oA1 HIS 398 H 0.10 0.17 -0.27 -0.55 8.41 7.87 1o9oA1 HIS 398 HA 0.01 0.10 0.47 -0.75 4.63 4.46 1o9oA1 HIS 398 HB2 -0.03 -0.00 0.10 -0.04 3.26 3.29 1o9oA1 HIS 398 HB3 -0.02 0.11 0.08 -0.04 3.20 3.32 1o9oA1 HIS 398 HD2 -0.02 0.06 0.06 -0.04 6.97 7.02 1o9oA1 HIS 398 HE1 -0.07 -0.01 -0.04 -0.04 7.75 7.59 1o9oA1 ALA 399 H 0.06 0.40 -0.18 -0.55 8.40 8.13 1o9oA1 ALA 399 HA -0.06 0.03 0.24 -0.75 4.34 3.80 1o9oA1 ALA 399 HB3 -0.00 0.06 -0.04 -0.04 1.41 1.38 1o9oA1 LEU 400 H 0.11 0.46 -0.33 -0.55 8.37 8.07 1o9oA1 LEU 400 HA 0.09 0.02 0.40 -0.75 4.35 4.11 1o9oA1 LEU 400 HB2 0.18 0.17 0.01 -0.04 1.64 1.96 1o9oA1 LEU 400 HB3 0.14 -0.07 -0.10 -0.04 1.64 1.57 1o9oA1 LEU 400 HG 0.09 0.08 -0.09 -0.04 1.64 1.68 1o9oA1 LEU 400 HD13 0.12 -0.02 -0.15 -0.04 0.93 0.83 1o9oA1 LEU 400 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.76 1o9oA1 ALA 401 H 0.19 0.41 -0.27 -0.55 8.40 8.19 1o9oA1 ALA 401 HA 0.29 0.01 0.29 -0.75 4.34 4.17 1o9oA1 ALA 401 HB3 0.20 0.08 0.11 -0.04 1.41 1.75 1o9oA1 THR 402 H 0.11 0.77 -0.06 -0.55 8.28 8.55 1o9oA1 THR 402 HA 0.10 0.01 0.41 -0.75 4.39 4.16 1o9oA1 THR 402 HB -0.05 0.09 -0.01 -0.04 4.32 4.31 1o9oA1 THR 402 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.95 1o9oA1 ALA 403 H 0.12 0.46 -0.32 -0.55 8.40 8.12 1o9oA1 ALA 403 HA 0.10 0.05 0.37 -0.75 4.34 4.11 1o9oA1 ALA 403 HB3 0.06 0.03 0.04 -0.04 1.41 1.50 1o9oA1 TRP 404 H 0.35 0.57 -0.27 -0.55 7.97 8.07 1o9oA1 TRP 404 HA 0.03 -0.09 0.44 -0.75 4.62 4.24 1o9oA1 TRP 404 HB2 0.05 0.12 0.10 -0.04 3.23 3.46 1o9oA1 TRP 404 HB3 0.09 0.14 0.17 -0.04 3.23 3.58 1o9oA1 TRP 404 HD1 0.01 -0.03 -0.01 -0.04 7.22 7.14 1o9oA1 TRP 404 HE1 0.01 0.04 -0.01 -0.04 10.20 10.20 1o9oA1 TRP 404 HE3 0.05 0.02 -0.29 -0.04 7.59 7.32 1o9oA1 TRP 404 HZ2 0.02 0.02 -0.01 -0.04 7.44 7.43 1o9oA1 TRP 404 HZ3 0.03 0.13 -0.15 -0.04 7.13 7.10 1o9oA1 TRP 404 HH2 0.02 0.04 0.00 -0.04 7.19 7.21 1o9oA1 PHE 405 H 0.38 0.53 -0.03 -0.55 8.34 8.67 1o9oA1 PHE 405 HA 0.02 0.03 0.40 -0.75 4.62 4.32 1o9oA1 PHE 405 HB2 -0.01 0.08 0.19 -0.04 3.15 3.38 1o9oA1 PHE 405 HB3 0.05 0.04 0.25 -0.04 3.06 3.35 1o9oA1 PHE 405 HD2 -0.00 0.15 -0.02 -0.04 7.28 7.37 1o9oA1 PHE 405 HE2 -0.00 0.07 -0.07 -0.04 7.38 7.34 1o9oA1 PHE 405 HZ -0.00 0.10 -0.04 -0.04 7.32 7.33 1o9oA1 LEU 406 H 0.27 0.49 -0.34 -0.55 8.37 8.23 1o9oA1 LEU 406 HA -0.27 0.01 0.40 -0.75 4.35 3.74 1o9oA1 LEU 406 HB2 0.20 0.11 0.10 -0.04 1.64 2.00 1o9oA1 LEU 406 HB3 0.06 0.08 0.04 -0.04 1.64 1.78 1o9oA1 LEU 406 HG 0.08 -0.01 -0.01 -0.04 1.64 1.66 1o9oA1 LEU 406 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.80 1o9oA1 LEU 406 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 1o9oA1 GLU 407 H 0.09 0.46 -0.11 -0.55 8.60 8.49 1o9oA1 GLU 407 HA -0.00 0.09 0.43 -0.75 4.29 4.06 1o9oA1 GLU 407 HB2 0.12 0.07 0.23 -0.04 2.09 2.47 1o9oA1 GLU 407 HB3 0.01 -0.03 0.07 -0.04 1.99 2.01 1o9oA1 GLU 407 HG2 0.00 0.07 0.08 -0.04 2.34 2.45 1o9oA1 GLU 407 HG3 0.05 0.37 0.13 -0.04 2.34 2.85 1o9oA1 ASP 408 H 0.07 0.48 -0.11 -0.55 8.40 8.29 1o9oA1 ASP 408 HA 0.02 0.02 0.39 -0.75 4.63 4.31 1o9oA1 ASP 408 HB2 -0.08 0.14 0.11 -0.04 2.71 2.84 1o9oA1 ASP 408 HB3 -0.02 -0.01 -0.01 -0.04 2.70 2.62 1o9oA1 ALA 409 H -0.29 0.52 -0.17 -0.55 8.40 7.91 1o9oA1 ALA 409 HA -0.21 -0.01 0.34 -0.75 4.34 3.71 1o9oA1 ALA 409 HB3 -0.45 0.05 -0.02 -0.04 1.41 0.95 1o9oA1 LEU 410 H -0.09 0.62 -0.15 -0.55 8.37 8.20 1o9oA1 LEU 410 HA -0.04 -0.01 0.45 -0.75 4.35 3.99 1o9oA1 LEU 410 HB2 -0.03 0.13 0.15 -0.04 1.64 1.85 1o9oA1 LEU 410 HB3 -0.02 -0.00 0.07 -0.04 1.64 1.64 1o9oA1 LEU 410 HG -0.04 0.10 0.07 -0.04 1.64 1.73 1o9oA1 LEU 410 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.91 1o9oA1 LEU 410 HD23 -0.03 -0.04 -0.05 -0.04 0.89 0.73 1o9oA1 ALA 411 H -0.04 0.40 -0.29 -0.55 8.40 7.93 1o9oA1 ALA 411 HA -0.01 0.01 0.48 -0.75 4.34 4.06 1o9oA1 ALA 411 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.49 1o9oA1 LYS 412 H -0.04 0.24 -1.20 -0.55 8.42 6.86 1o9oA1 LYS 412 HA -0.04 0.11 0.16 -0.75 4.32 3.80 1o9oA1 LYS 412 HB2 -0.01 0.26 0.38 -0.04 1.87 2.46 1o9oA1 LYS 412 HB3 -0.02 -0.11 0.09 -0.04 1.79 1.72 1o9oA1 LYS 412 HG2 -0.02 0.07 -0.40 -0.04 1.46 1.07 1o9oA1 LYS 412 HG3 -0.01 -0.10 -0.06 -0.04 1.46 1.25 1o9oA1 LYS 412 HD2 -0.01 -0.10 -0.01 -0.04 1.69 1.52 1o9oA1 LYS 412 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.57 1o9oA1 LYS 412 HE2 -0.03 0.25 0.07 -0.04 2.99 3.23 1o9oA1 LYS 412 HE3 -0.02 0.20 0.05 -0.04 2.99 3.17