============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 5 1.000 -26.664 -44.592 -2.737 -99.200 -91.000 TYR 12 0.840 -21.459 -56.873 18.957 -99.200 -91.000 HIS 24 0.900 -15.624 -45.437 0.176 -99.200 -91.000 TYR 25 0.840 -19.618 -47.414 2.491 -99.200 -91.000 HIS 32 0.900 -32.221 -38.037 0.944 -99.200 -91.000 TRP 38 1.040 -24.416 -47.613 19.478 -99.200 -91.000 TRP6 38 1.020 -22.171 -47.342 18.785 -99.200 -91.000 TRP 50 1.040 -21.190 -37.822 11.962 -99.200 -91.000 TRP6 50 1.020 -19.850 -38.913 10.349 -99.200 -91.000 HIS 56 0.900 -19.370 -35.609 9.101 -99.200 -91.000 PHE 62 1.000 -23.649 -41.845 14.402 -99.200 -91.000 PHE 77 1.000 -33.920 -48.253 11.075 -99.200 -91.000 PHE 101 1.000 -22.423 -51.146 -13.742 -99.200 -91.000 PHE 103 1.000 -29.263 -45.238 -6.940 -99.200 -91.000 TRP 106 1.040 -32.788 -50.951 -6.374 -99.200 -91.000 TRP6 106 1.020 -33.838 -48.843 -6.292 -99.200 -91.000 PHE 109 1.000 -32.833 -55.314 -14.373 -99.200 -91.000 PHE 116 1.000 -21.471 -54.139 -5.386 -99.200 -91.000 HIS 121 0.900 -31.475 -73.103 -3.726 -99.200 -91.000 TYR 129 0.840 -34.276 -77.297 -0.930 -99.200 -91.000 TYR 131 0.840 -25.109 -69.953 2.558 -99.200 -91.000 PHE 134 1.000 -15.368 -70.433 -5.959 -99.200 -91.000 TYR 147 0.840 -26.683 -64.848 -9.389 -99.200 -91.000 PHE 156 1.000 -26.824 -49.543 -4.347 -99.200 -91.000 PHE 157 1.000 -32.857 -54.160 1.061 -99.200 -91.000 TYR 161 0.840 -38.688 -56.174 -2.099 -99.200 -91.000 PHE 165 1.000 -37.546 -59.366 8.003 -99.200 -91.000 HIS 173 0.900 -40.618 -60.898 11.890 -99.200 -91.000 PHE 189 1.000 -36.178 -69.241 1.446 -99.200 -91.000 HIS 194 0.900 -43.584 -58.062 -3.981 -99.200 -91.000 PHE 202 1.000 -21.699 -61.404 -8.776 -99.200 -91.000 TRP 219 1.040 -16.531 -64.950 7.458 -99.200 -91.000 TRP6 219 1.020 -15.085 -66.605 6.591 -99.200 -91.000 HIS 220 0.900 -13.522 -65.178 10.399 -99.200 -91.000 HIS 224 0.900 -21.619 -67.820 8.903 -99.200 -91.000 PHE 225 1.000 -19.482 -70.790 5.668 -99.200 -91.000 TYR 230 0.840 -32.020 -74.597 12.046 -99.200 -91.000 TYR 239 0.840 -41.503 -67.815 3.573 -99.200 -91.000 TYR 246 0.840 -30.502 -73.070 -8.220 -99.200 -91.000 PHE 254 1.000 -19.537 -51.277 -23.898 -99.200 -91.000 PHE 256 1.000 -14.625 -48.249 -13.756 -99.200 -91.000 TYR 258 0.840 -9.942 -47.837 -23.501 -99.200 -91.000 HIS 261 0.900 -15.000 -53.304 -25.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1on8B1 ALA 63 HA 0.05 -0.03 0.17 -0.75 4.34 3.78 1on8B1 ALA 63 HB3 0.01 0.02 0.06 -0.04 1.41 1.47 1on8B1 LEU 64 H 0.08 0.23 0.12 -0.55 8.37 8.25 1on8B1 LEU 64 HA 0.20 0.01 0.58 -0.75 4.35 4.38 1on8B1 LEU 64 HB2 0.11 0.01 0.17 -0.04 1.64 1.89 1on8B1 LEU 64 HB3 0.10 0.02 0.09 -0.04 1.64 1.80 1on8B1 LEU 64 HG 0.40 -0.05 0.19 -0.04 1.64 2.14 1on8B1 LEU 64 HD13 0.07 0.00 0.07 -0.04 0.93 1.03 1on8B1 LEU 64 HD23 0.07 0.02 0.08 -0.04 0.89 1.02 1on8B1 ASP 65 H 0.13 -0.08 -1.20 -0.55 8.40 6.70 1on8B1 ASP 65 HA 0.28 0.16 0.65 -0.75 4.63 4.97 1on8B1 ASP 65 HB2 0.10 -0.01 -0.01 -0.04 2.71 2.75 1on8B1 ASP 65 HB3 0.13 -0.00 0.14 -0.04 2.70 2.93 1on8B1 SER 66 H 0.25 0.29 -0.36 -0.55 8.46 8.09 1on8B1 SER 66 HA -0.18 0.21 0.63 -0.75 4.49 4.40 1on8B1 SER 66 HB2 -0.13 -0.04 -0.01 -0.04 3.95 3.73 1on8B1 SER 66 HB3 -0.01 -0.00 -0.14 -0.04 3.93 3.73 1on8B1 PHE 67 H -0.76 0.55 0.39 -0.55 8.34 7.97 1on8B1 PHE 67 HA -0.18 0.13 0.81 -0.75 4.62 4.63 1on8B1 PHE 67 HB2 -0.24 -0.06 -0.15 -0.04 3.15 2.66 1on8B1 PHE 67 HB3 -0.54 0.05 -0.23 -0.04 3.06 2.30 1on8B1 PHE 67 HD2 -1.08 -0.04 -0.37 -0.04 7.28 5.75 1on8B1 PHE 67 HE2 -0.16 0.00 -0.17 -0.04 7.38 7.01 1on8B1 PHE 67 HZ 0.02 0.01 -0.24 -0.04 7.32 7.07 1on8B1 THR 68 H -0.00 0.49 0.30 -0.55 8.28 8.52 1on8B1 THR 68 HA -0.04 0.18 1.18 -0.75 4.39 4.96 1on8B1 THR 68 HB -0.07 0.01 0.18 -0.04 4.32 4.40 1on8B1 THR 68 HG23 -0.07 0.02 -0.18 -0.04 1.22 0.95 1on8B1 LEU 69 H -0.06 0.62 0.43 -0.55 8.37 8.82 1on8B1 LEU 69 HA -0.15 0.32 0.94 -0.75 4.35 4.71 1on8B1 LEU 69 HB2 -0.04 0.03 0.06 -0.04 1.64 1.64 1on8B1 LEU 69 HB3 -0.11 -0.02 0.21 -0.04 1.64 1.68 1on8B1 LEU 69 HG -0.24 -0.12 -0.33 -0.04 1.64 0.91 1on8B1 LEU 69 HD13 -0.35 0.07 -0.06 -0.04 0.93 0.55 1on8B1 LEU 69 HD23 -0.35 -0.00 -0.10 -0.04 0.89 0.40 1on8B1 ILE 70 H -0.19 0.81 0.43 -0.55 8.25 8.75 1on8B1 ILE 70 HA -0.19 0.21 1.10 -0.75 4.18 4.55 1on8B1 ILE 70 HB -0.08 -0.03 0.20 -0.04 1.89 1.94 1on8B1 ILE 70 HG12 -0.14 0.00 -0.08 -0.04 1.49 1.24 1on8B1 ILE 70 HG13 -0.12 0.02 -0.22 -0.04 1.21 0.85 1on8B1 ILE 70 HG23 -0.03 0.03 -0.03 -0.04 0.93 0.86 1on8B1 ILE 70 HD13 0.08 0.01 -0.01 -0.04 0.88 0.92 1on8B1 MET 71 H -0.19 0.42 0.12 -0.55 8.47 8.27 1on8B1 MET 71 HA -0.11 0.27 1.14 -0.75 4.52 5.06 1on8B1 MET 71 HB2 -0.21 0.01 -0.12 -0.04 2.15 1.79 1on8B1 MET 71 HB3 -0.16 -0.08 0.01 -0.04 2.03 1.76 1on8B1 MET 71 HG2 -0.06 -0.13 -0.33 -0.04 2.63 2.07 1on8B1 MET 71 HG3 -0.08 0.19 -0.07 -0.04 2.56 2.56 1on8B1 MET 71 HE3 -0.00 -0.03 -0.09 -0.04 2.10 1.93 1on8B1 GLN 72 H -0.04 0.24 0.18 -0.55 8.47 8.30 1on8B1 GLN 72 HA 0.00 0.22 0.89 -0.75 4.36 4.72 1on8B1 GLN 72 HB2 0.01 0.01 0.05 -0.04 2.15 2.19 1on8B1 GLN 72 HB3 -0.00 -0.06 0.15 -0.04 2.02 2.07 1on8B1 GLN 72 HG2 0.00 -0.07 -0.22 -0.04 2.40 2.07 1on8B1 GLN 72 HG3 0.01 0.15 0.04 -0.04 2.39 2.55 1on8B1 GLN 72 HE21 -0.01 0.05 0.10 -0.04 6.97 7.07 1on8B1 GLN 72 HE22 -0.00 -0.07 -0.06 -0.04 7.69 7.52 1on8B1 THR 73 H 0.01 0.49 0.24 -0.55 8.28 8.47 1on8B1 THR 73 HA 0.00 0.19 0.97 -0.75 4.39 4.80 1on8B1 THR 73 HB 0.04 0.09 -0.16 -0.04 4.32 4.25 1on8B1 THR 73 HG23 0.11 -0.00 -0.11 -0.04 1.22 1.17 1on8B1 TYR 74 H -0.03 0.27 0.01 -0.55 8.29 7.99 1on8B1 TYR 74 HA -0.30 0.03 0.53 -0.75 4.56 4.07 1on8B1 TYR 74 HB2 -0.13 0.10 -0.15 -0.04 3.06 2.83 1on8B1 TYR 74 HB3 -0.09 -0.01 -0.04 -0.04 2.98 2.80 1on8B1 TYR 74 HD2 -0.13 0.00 -0.07 -0.04 7.15 6.91 1on8B1 TYR 74 HE2 -0.07 0.02 -0.00 -0.04 6.85 6.75 1on8B1 ASN 75 H -0.58 0.15 0.05 -0.55 8.53 7.61 1on8B1 ASN 75 HA -0.35 -0.01 0.35 -0.75 4.76 4.00 1on8B1 ASN 75 HB2 -1.37 -0.03 -0.14 -0.04 2.88 1.29 1on8B1 ASN 75 HB3 -0.49 0.15 0.18 -0.04 2.79 2.60 1on8B1 ASN 75 HD21 -0.16 0.03 0.05 -0.04 7.03 6.91 1on8B1 ASN 75 HD22 -0.40 -0.02 0.04 -0.04 7.74 7.32 1on8B1 ARG 76 H -0.18 -0.05 -0.37 -0.55 8.46 7.31 1on8B1 ARG 76 HA -0.05 0.26 0.64 -0.75 4.34 4.44 1on8B1 ARG 76 HB2 -0.04 -0.16 -0.08 -0.04 1.90 1.58 1on8B1 ARG 76 HB3 0.00 -0.00 0.19 -0.04 1.80 1.96 1on8B1 ARG 76 HG2 -0.01 0.06 -0.01 -0.04 1.67 1.67 1on8B1 ARG 76 HG3 -0.06 0.23 -0.25 -0.04 1.67 1.55 1on8B1 ARG 76 HD2 0.02 -0.13 -0.07 -0.04 3.22 3.00 1on8B1 ARG 76 HD3 0.03 0.15 -0.09 -0.04 3.22 3.27 1on8B1 THR 77 H -0.02 0.17 -0.00 -0.55 8.28 7.88 1on8B1 THR 77 HA 0.15 0.06 0.34 -0.75 4.39 4.18 1on8B1 THR 77 HB 0.11 0.05 0.07 -0.04 4.32 4.51 1on8B1 THR 77 HG23 0.21 0.03 -0.10 -0.04 1.22 1.32 1on8B1 ASP 78 H 0.04 0.13 -0.19 -0.55 8.40 7.84 1on8B1 ASP 78 HA 0.07 0.09 0.39 -0.75 4.63 4.43 1on8B1 ASP 78 HB2 0.04 0.07 -0.01 -0.04 2.71 2.77 1on8B1 ASP 78 HB3 0.04 0.02 0.07 -0.04 2.70 2.79 1on8B1 LEU 79 H 0.04 0.08 -0.23 -0.55 8.37 7.71 1on8B1 LEU 79 HA 0.06 0.07 0.38 -0.75 4.35 4.10 1on8B1 LEU 79 HB2 0.03 -0.04 0.14 -0.04 1.64 1.73 1on8B1 LEU 79 HB3 0.04 0.13 0.10 -0.04 1.64 1.88 1on8B1 LEU 79 HG 0.05 -0.06 -0.04 -0.04 1.64 1.55 1on8B1 LEU 79 HD13 0.04 0.06 0.07 -0.04 0.93 1.05 1on8B1 LEU 79 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 1on8B1 LEU 80 H 0.08 0.47 -0.15 -0.55 8.37 8.22 1on8B1 LEU 80 HA 0.08 0.03 0.41 -0.75 4.35 4.13 1on8B1 LEU 80 HB2 0.09 -0.04 -0.00 -0.04 1.64 1.64 1on8B1 LEU 80 HB3 0.14 0.03 0.15 -0.04 1.64 1.92 1on8B1 LEU 80 HG 0.09 0.02 -0.36 -0.04 1.64 1.35 1on8B1 LEU 80 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.79 1on8B1 LEU 80 HD23 0.32 -0.02 -0.10 -0.04 0.89 1.06 1on8B1 LEU 81 H 0.13 0.70 -0.04 -0.55 8.37 8.60 1on8B1 LEU 81 HA 0.19 -0.00 0.34 -0.75 4.35 4.13 1on8B1 LEU 81 HB2 0.12 0.14 0.11 -0.04 1.64 1.97 1on8B1 LEU 81 HB3 0.17 0.01 -0.01 -0.04 1.64 1.78 1on8B1 LEU 81 HG 0.15 0.06 0.05 -0.04 1.64 1.86 1on8B1 LEU 81 HD13 0.11 -0.02 -0.05 -0.04 0.93 0.94 1on8B1 LEU 81 HD23 0.23 -0.02 -0.03 -0.04 0.89 1.02 1on8B1 ARG 82 H 0.11 0.28 -0.53 -0.55 8.46 7.77 1on8B1 ARG 82 HA 0.11 0.08 0.49 -0.75 4.34 4.27 1on8B1 ARG 82 HB2 0.07 0.03 0.05 -0.04 1.90 2.01 1on8B1 ARG 82 HB3 0.07 0.13 0.14 -0.04 1.80 2.11 1on8B1 ARG 82 HG2 0.05 -0.03 -0.29 -0.04 1.67 1.36 1on8B1 ARG 82 HG3 0.06 -0.02 -0.04 -0.04 1.67 1.63 1on8B1 ARG 82 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.17 1on8B1 ARG 82 HD3 0.04 0.03 -0.03 -0.04 3.22 3.22 1on8B1 LEU 83 H 0.12 0.58 0.01 -0.55 8.37 8.54 1on8B1 LEU 83 HA 0.12 -0.00 0.36 -0.75 4.35 4.08 1on8B1 LEU 83 HB2 0.18 0.07 0.10 -0.04 1.64 1.95 1on8B1 LEU 83 HB3 0.44 -0.04 -0.01 -0.04 1.64 1.99 1on8B1 LEU 83 HG 0.11 0.26 -0.03 -0.04 1.64 1.93 1on8B1 LEU 83 HD13 0.15 -0.03 -0.23 -0.04 0.93 0.78 1on8B1 LEU 83 HD23 0.09 -0.03 -0.20 -0.04 0.89 0.71 1on8B1 LEU 84 H 0.16 0.64 -0.28 -0.55 8.37 8.35 1on8B1 LEU 84 HA 0.17 -0.05 0.28 -0.75 4.35 4.00 1on8B1 LEU 84 HB2 0.13 0.18 0.07 -0.04 1.64 1.97 1on8B1 LEU 84 HB3 0.29 0.06 -0.12 -0.04 1.64 1.83 1on8B1 LEU 84 HG -0.41 -0.01 -0.06 -0.04 1.64 1.13 1on8B1 LEU 84 HD13 -0.10 -0.00 -0.10 -0.04 0.93 0.68 1on8B1 LEU 84 HD23 -0.51 -0.02 -0.14 -0.04 0.89 0.18 1on8B1 ASN 85 H 0.21 0.38 -0.43 -0.55 8.53 8.15 1on8B1 ASN 85 HA 0.23 0.05 0.37 -0.75 4.76 4.66 1on8B1 ASN 85 HB2 0.16 0.04 0.12 -0.04 2.88 3.16 1on8B1 ASN 85 HB3 0.13 0.11 0.09 -0.04 2.79 3.08 1on8B1 ASN 85 HD21 0.06 -0.03 -0.05 -0.04 7.03 6.96 1on8B1 ASN 85 HD22 0.08 -0.01 -0.14 -0.04 7.74 7.63 1on8B1 HIS 86 H 0.18 0.34 -0.32 -0.55 8.41 8.07 1on8B1 HIS 86 HA -0.03 0.07 0.55 -0.75 4.63 4.47 1on8B1 HIS 86 HB2 -0.10 -0.03 0.06 -0.04 3.26 3.15 1on8B1 HIS 86 HB3 -0.23 0.16 0.23 -0.04 3.20 3.32 1on8B1 HIS 86 HD2 -1.60 -0.01 -0.07 -0.04 6.97 5.25 1on8B1 HIS 86 HE1 -0.09 -0.23 0.00 -0.04 7.75 7.39 1on8B1 TYR 87 H 0.10 0.52 0.08 -0.55 8.29 8.44 1on8B1 TYR 87 HA -0.16 0.02 0.36 -0.75 4.56 4.02 1on8B1 TYR 87 HB2 0.02 0.03 0.01 -0.04 3.06 3.09 1on8B1 TYR 87 HB3 0.01 -0.01 -0.03 -0.04 2.98 2.91 1on8B1 TYR 87 HD2 0.07 0.04 -0.09 -0.04 7.15 7.12 1on8B1 TYR 87 HE2 0.08 0.02 0.03 -0.04 6.85 6.93 1on8B1 GLN 88 H 0.15 0.49 -0.35 -0.55 8.47 8.21 1on8B1 GLN 88 HA 0.09 -0.00 0.30 -0.75 4.36 4.00 1on8B1 GLN 88 HB2 0.21 -0.10 0.07 -0.04 2.15 2.29 1on8B1 GLN 88 HB3 0.28 0.09 0.08 -0.04 2.02 2.44 1on8B1 GLN 88 HG2 0.13 0.18 -0.05 -0.04 2.40 2.63 1on8B1 GLN 88 HG3 0.11 -0.02 -0.26 -0.04 2.39 2.18 1on8B1 GLN 88 HE21 0.13 -0.02 0.02 -0.04 6.97 7.05 1on8B1 GLN 88 HE22 0.13 0.20 0.15 -0.04 7.69 8.12 1on8B1 ALA 89 H -0.02 0.36 -0.49 -0.55 8.40 7.70 1on8B1 ALA 89 HA 0.00 0.16 0.71 -0.75 4.34 4.46 1on8B1 ALA 89 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 1on8B1 VAL 90 H -0.03 0.40 -0.31 -0.55 8.24 7.75 1on8B1 VAL 90 HA -0.01 0.00 0.53 -0.75 4.13 3.90 1on8B1 VAL 90 HB 0.14 0.11 0.09 -0.04 2.12 2.43 1on8B1 VAL 90 HG13 0.29 0.02 -0.15 -0.04 0.97 1.09 1on8B1 VAL 90 HG23 -0.11 -0.03 0.00 -0.04 0.95 0.76 1on8B1 PRO 91 HA -0.00 0.06 0.45 -0.51 4.44 4.43 1on8B1 PRO 91 HB2 0.10 -0.00 0.01 -0.04 2.28 2.35 1on8B1 PRO 91 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 1on8B1 PRO 91 HG2 0.05 -0.03 0.07 -0.04 2.03 2.08 1on8B1 PRO 91 HG3 0.03 0.10 0.12 -0.04 2.03 2.24 1on8B1 PRO 91 HD2 0.10 0.01 0.19 -0.04 3.68 3.94 1on8B1 PRO 91 HD3 0.03 0.14 0.30 -0.04 3.65 4.08 1on8B1 SER 92 H -0.05 0.13 0.18 -0.55 8.46 8.17 1on8B1 SER 92 HA -0.12 0.07 0.37 -0.75 4.49 4.05 1on8B1 SER 92 HB2 0.10 0.21 0.03 -0.04 3.95 4.25 1on8B1 SER 92 HB3 -0.15 -0.05 0.15 -0.04 3.93 3.84 1on8B1 LEU 93 H -0.28 0.29 -0.23 -0.55 8.37 7.61 1on8B1 LEU 93 HA -1.17 0.04 0.70 -0.75 4.35 3.16 1on8B1 LEU 93 HB2 -0.17 -0.00 -0.04 -0.04 1.64 1.38 1on8B1 LEU 93 HB3 -0.15 0.12 0.07 -0.04 1.64 1.64 1on8B1 LEU 93 HG -0.14 -0.05 -0.43 -0.04 1.64 0.98 1on8B1 LEU 93 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.79 1on8B1 LEU 93 HD23 0.01 0.09 -0.12 -0.04 0.89 0.83 1on8B1 HIS 94 H -0.31 0.72 0.41 -0.55 8.41 8.68 1on8B1 HIS 94 HA -0.15 0.15 0.74 -0.75 4.63 4.62 1on8B1 HIS 94 HB2 -0.18 -0.05 -0.00 -0.04 3.26 3.00 1on8B1 HIS 94 HB3 -0.15 -0.03 0.03 -0.04 3.20 3.00 1on8B1 HIS 94 HD2 -0.05 0.00 -0.03 -0.04 6.97 6.85 1on8B1 HIS 94 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 1on8B1 LYS 95 H -0.04 0.23 0.34 -0.55 8.42 8.38 1on8B1 LYS 95 HA -0.08 0.25 0.72 -0.75 4.32 4.45 1on8B1 LYS 95 HB2 0.05 0.10 -0.20 -0.04 1.87 1.78 1on8B1 LYS 95 HB3 0.06 -0.13 -0.02 -0.04 1.79 1.67 1on8B1 LYS 95 HG2 -0.08 -0.07 -0.18 -0.04 1.46 1.08 1on8B1 LYS 95 HG3 -0.06 0.22 0.15 -0.04 1.46 1.73 1on8B1 LYS 95 HD2 0.01 0.13 -0.03 -0.04 1.69 1.77 1on8B1 LYS 95 HD3 -0.03 -0.11 -0.06 -0.04 1.68 1.45 1on8B1 LYS 95 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1on8B1 LYS 95 HE3 0.09 -0.02 -0.02 -0.04 2.99 3.00 1on8B1 VAL 96 H -0.12 0.65 0.33 -0.55 8.24 8.55 1on8B1 VAL 96 HA -0.16 0.21 1.13 -0.75 4.13 4.55 1on8B1 VAL 96 HB -0.26 -0.05 0.10 -0.04 2.12 1.87 1on8B1 VAL 96 HG13 -0.28 -0.03 -0.15 -0.04 0.97 0.47 1on8B1 VAL 96 HG23 -0.08 0.01 -0.23 -0.04 0.95 0.61 1on8B1 ILE 97 H -0.23 0.84 0.33 -0.55 8.25 8.63 1on8B1 ILE 97 HA -0.32 0.24 1.12 -0.75 4.18 4.46 1on8B1 ILE 97 HB -0.34 0.03 0.18 -0.04 1.89 1.72 1on8B1 ILE 97 HG12 -0.22 0.03 -0.10 -0.04 1.49 1.15 1on8B1 ILE 97 HG13 -0.18 -0.03 -0.41 -0.04 1.21 0.56 1on8B1 ILE 97 HG23 -0.78 -0.02 -0.16 -0.04 0.93 -0.08 1on8B1 ILE 97 HD13 -0.17 -0.00 -0.22 -0.04 0.88 0.45 1on8B1 VAL 98 H -0.46 0.50 0.16 -0.55 8.24 7.89 1on8B1 VAL 98 HA -0.21 0.27 0.77 -0.75 4.13 4.21 1on8B1 VAL 98 HB -0.53 -0.08 0.15 -0.04 2.12 1.61 1on8B1 VAL 98 HG13 0.17 -0.02 -0.24 -0.04 0.97 0.83 1on8B1 VAL 98 HG23 -0.63 0.01 -0.13 -0.04 0.95 0.16 1on8B1 VAL 99 H -0.09 0.54 0.20 -0.55 8.24 8.34 1on8B1 VAL 99 HA 0.03 0.17 0.53 -0.75 4.13 4.10 1on8B1 VAL 99 HB 0.03 -0.17 0.16 -0.04 2.12 2.10 1on8B1 VAL 99 HG13 0.14 -0.01 -0.24 -0.04 0.97 0.82 1on8B1 VAL 99 HG23 -0.06 0.04 -0.10 -0.04 0.95 0.78 1on8B1 TRP 100 H 0.30 0.40 0.12 -0.55 7.97 8.24 1on8B1 TRP 100 HA 0.05 -0.03 0.51 -0.75 4.62 4.40 1on8B1 TRP 100 HB2 0.10 0.02 -0.03 -0.04 3.23 3.28 1on8B1 TRP 100 HB3 0.06 0.02 -0.04 -0.04 3.23 3.24 1on8B1 TRP 100 HD1 0.04 -0.01 -0.02 -0.04 7.22 7.18 1on8B1 TRP 100 HE1 0.02 0.38 -0.03 -0.04 10.20 10.54 1on8B1 TRP 100 HE3 0.10 0.03 -0.08 -0.04 7.59 7.61 1on8B1 TRP 100 HZ2 -0.00 0.03 -0.26 -0.04 7.44 7.17 1on8B1 TRP 100 HZ3 0.04 -0.02 -0.05 -0.04 7.13 7.06 1on8B1 TRP 100 HH2 -0.01 -0.01 -0.05 -0.04 7.19 7.08 1on8B1 ASN 101 H -0.22 0.45 0.32 -0.55 8.53 8.53 1on8B1 ASN 101 HA -0.05 0.20 0.68 -0.75 4.76 4.85 1on8B1 ASN 101 HB2 -0.06 0.26 0.17 -0.04 2.88 3.20 1on8B1 ASN 101 HB3 -0.09 -0.09 0.19 -0.04 2.79 2.76 1on8B1 ASN 101 HD21 -0.04 0.15 -0.11 -0.04 7.03 6.99 1on8B1 ASN 101 HD22 -0.12 -0.03 -0.14 -0.04 7.74 7.41 1on8B1 ASN 102 H -1.09 0.10 -0.42 -0.55 8.53 6.58 1on8B1 ASN 102 HA -0.12 0.16 0.80 -0.75 4.76 4.84 1on8B1 ASN 102 HB2 -1.04 0.04 0.10 -0.04 2.88 1.94 1on8B1 ASN 102 HB3 -0.21 0.03 0.03 -0.04 2.79 2.60 1on8B1 ASN 102 HD21 -1.10 -0.15 -0.13 -0.04 7.03 5.60 1on8B1 ASN 102 HD22 -3.80 0.10 -0.07 -0.04 7.74 3.93 1on8B1 VAL 103 H -0.00 0.26 -0.06 -0.55 8.24 7.89 1on8B1 VAL 103 HA 0.10 0.13 0.40 -0.75 4.13 4.01 1on8B1 VAL 103 HB 0.03 -0.07 0.18 -0.04 2.12 2.22 1on8B1 VAL 103 HG13 0.04 0.02 -0.01 -0.04 0.97 0.98 1on8B1 VAL 103 HG23 0.01 0.05 -0.19 -0.04 0.95 0.78 1on8B1 GLY 104 H 0.15 0.21 0.21 -0.55 8.43 8.45 1on8B1 GLY 104 HA2 0.08 -0.01 0.36 -0.51 4.01 3.93 1on8B1 GLY 104 HA3 0.08 0.19 0.87 -0.51 4.01 4.63 1on8B1 GLU 105 H 0.21 0.24 -0.27 -0.55 8.60 8.24 1on8B1 GLU 105 HA 0.14 0.11 0.66 -0.75 4.29 4.46 1on8B1 LYS 106 H 0.09 0.11 0.15 -0.55 8.42 8.22 1on8B1 LYS 106 HA -0.06 0.10 0.66 -0.75 4.32 4.26 1on8B1 GLY 107 H -0.45 0.13 0.19 -0.55 8.43 7.76 1on8B1 GLY 107 HA2 -1.85 0.09 0.38 -0.51 4.01 2.11 1on8B1 GLY 107 HA3 -0.97 0.02 0.35 -0.51 4.01 2.90 1on8B1 PRO 108 HA -0.27 0.11 0.43 -0.51 4.44 4.21 1on8B1 PRO 108 HB2 -0.31 0.06 -0.04 -0.04 2.28 1.94 1on8B1 PRO 108 HB3 -0.08 0.06 0.09 -0.04 2.02 2.05 1on8B1 PRO 108 HG2 -0.01 0.04 0.02 -0.04 2.03 2.05 1on8B1 PRO 108 HG3 -0.16 0.06 0.05 -0.04 2.03 1.94 1on8B1 PRO 108 HD2 -1.15 0.12 0.13 -0.04 3.68 2.73 1on8B1 PRO 108 HD3 -1.78 0.11 0.21 -0.04 3.65 2.15 1on8B1 GLU 109 H -0.93 0.07 -0.54 -0.55 8.60 6.66 1on8B1 GLU 109 HA -0.46 0.07 0.30 -0.75 4.29 3.46 1on8B1 GLU 109 HB2 -0.50 -0.01 0.09 -0.04 2.09 1.63 1on8B1 GLU 109 HB3 -0.28 -0.00 0.05 -0.04 1.99 1.71 1on8B1 GLU 109 HG2 -0.02 0.03 -0.21 -0.04 2.34 2.10 1on8B1 GLU 109 HG3 0.07 0.04 0.05 -0.04 2.34 2.45 1on8B1 GLU 110 H -0.17 0.17 -0.22 -0.55 8.60 7.83 1on8B1 GLU 110 HA -0.02 0.08 0.38 -0.75 4.29 3.98 1on8B1 GLU 110 HB2 -0.07 0.01 0.09 -0.04 2.09 2.09 1on8B1 GLU 110 HB3 -0.07 -0.05 0.09 -0.04 1.99 1.93 1on8B1 GLU 110 HG2 -0.02 0.03 -0.25 -0.04 2.34 2.06 1on8B1 GLU 110 HG3 -0.02 0.02 0.01 -0.04 2.34 2.30 1on8B1 LEU 111 H -0.05 0.08 -0.07 -0.55 8.37 7.78 1on8B1 LEU 111 HA 0.01 0.04 0.39 -0.75 4.35 4.04 1on8B1 LEU 111 HB2 0.00 -0.04 0.10 -0.04 1.64 1.67 1on8B1 LEU 111 HB3 0.02 0.05 0.15 -0.04 1.64 1.82 1on8B1 LEU 111 HG 0.10 0.06 -0.27 -0.04 1.64 1.50 1on8B1 LEU 111 HD13 0.03 0.00 0.00 -0.04 0.93 0.92 1on8B1 LEU 111 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 1on8B1 TRP 112 H 0.18 0.71 -0.17 -0.55 7.97 8.14 1on8B1 TRP 112 HA 0.09 0.03 0.31 -0.75 4.62 4.29 1on8B1 TRP 112 HB2 0.01 -0.10 -0.09 -0.04 3.23 3.00 1on8B1 TRP 112 HB3 -0.02 0.13 0.09 -0.04 3.23 3.38 1on8B1 TRP 112 HD1 0.16 0.02 -0.08 -0.04 7.22 7.28 1on8B1 TRP 112 HE1 -0.10 0.00 0.01 -0.04 10.20 10.07 1on8B1 TRP 112 HE3 0.06 -0.04 -0.06 -0.04 7.59 7.51 1on8B1 TRP 112 HZ2 -0.54 0.04 -0.05 -0.04 7.44 6.85 1on8B1 TRP 112 HZ3 -0.01 0.01 -0.12 -0.04 7.13 6.97 1on8B1 TRP 112 HH2 -0.19 0.08 -0.14 -0.04 7.19 6.90 1on8B1 ASN 113 H 0.18 0.61 -0.06 -0.55 8.53 8.71 1on8B1 ASN 113 HA -0.05 0.03 0.54 -0.75 4.76 4.53 1on8B1 ASN 113 HB2 0.06 0.07 0.15 -0.04 2.88 3.12 1on8B1 ASN 113 HB3 0.03 -0.04 0.07 -0.04 2.79 2.81 1on8B1 ASN 113 HD21 0.18 -0.07 0.01 -0.04 7.03 7.11 1on8B1 ASN 113 HD22 0.09 -0.02 -0.05 -0.04 7.74 7.71 1on8B1 SER 114 H 0.00 0.49 -0.14 -0.55 8.46 8.27 1on8B1 SER 114 HA -0.04 -0.01 0.44 -0.75 4.49 4.12 1on8B1 SER 114 HB2 -0.02 -0.08 0.10 -0.04 3.95 3.91 1on8B1 SER 114 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.93 1on8B1 LEU 115 H -0.09 0.28 -0.59 -0.55 8.37 7.42 1on8B1 LEU 115 HA -0.13 0.15 0.86 -0.75 4.35 4.48 1on8B1 LEU 115 HB2 -0.10 0.07 0.06 -0.04 1.64 1.64 1on8B1 LEU 115 HB3 -0.13 -0.05 0.15 -0.04 1.64 1.57 1on8B1 LEU 115 HG -0.02 -0.02 -0.14 -0.04 1.64 1.42 1on8B1 LEU 115 HD13 0.03 -0.04 -0.05 -0.04 0.93 0.83 1on8B1 LEU 115 HD23 -0.04 0.01 0.00 -0.04 0.89 0.82 1on8B1 GLY 116 H -0.26 0.28 -0.33 -0.55 8.43 7.58 1on8B1 GLY 116 HA2 -1.32 0.09 0.33 -0.51 4.01 2.60 1on8B1 GLY 116 HA3 -0.48 -0.09 0.35 -0.51 4.01 3.28 1on8B1 PRO 117 HA -0.27 -0.03 0.40 -0.51 4.44 4.03 1on8B1 PRO 117 HB2 -0.10 0.09 -0.03 -0.04 2.28 2.20 1on8B1 PRO 117 HB3 -0.11 -0.02 0.09 -0.04 2.02 1.95 1on8B1 PRO 117 HG2 -0.14 0.03 0.05 -0.04 2.03 1.93 1on8B1 PRO 117 HG3 -0.10 -0.02 0.06 -0.04 2.03 1.94 1on8B1 PRO 117 HD2 -0.16 0.13 0.33 -0.04 3.68 3.93 1on8B1 PRO 117 HD3 -0.13 0.04 0.18 -0.04 3.65 3.70 1on8B1 HIS 118 H -0.09 0.12 0.17 -0.55 8.41 8.06 1on8B1 HIS 118 HA -0.10 0.25 0.89 -0.75 4.63 4.92 1on8B1 HIS 118 HB2 0.07 0.04 0.10 -0.04 3.26 3.43 1on8B1 HIS 118 HB3 0.10 0.00 0.10 -0.04 3.20 3.36 1on8B1 HIS 118 HD2 -0.51 -0.07 -0.03 -0.04 6.97 6.31 1on8B1 HIS 118 HE1 -1.10 0.00 -0.13 -0.04 7.75 6.49 1on8B1 PRO 119 HA 0.01 0.03 0.44 -0.51 4.44 4.41 1on8B1 PRO 119 HB2 0.03 0.23 0.06 -0.04 2.28 2.56 1on8B1 PRO 119 HB3 0.00 -0.03 0.10 -0.04 2.02 2.06 1on8B1 PRO 119 HG2 0.04 0.06 -0.06 -0.04 2.03 2.03 1on8B1 PRO 119 HG3 0.01 -0.01 0.04 -0.04 2.03 2.03 1on8B1 PRO 119 HD2 0.15 0.07 0.16 -0.04 3.68 4.03 1on8B1 PRO 119 HD3 0.07 0.16 0.23 -0.04 3.65 4.07 1on8B1 ILE 120 H 0.12 0.08 -0.18 -0.55 8.25 7.71 1on8B1 ILE 120 HA -0.03 0.23 0.85 -0.75 4.18 4.48 1on8B1 ILE 120 HB -0.09 0.25 -0.00 -0.04 1.89 2.01 1on8B1 ILE 120 HG12 0.00 -0.02 -0.62 -0.04 1.49 0.81 1on8B1 ILE 120 HG13 -0.04 -0.07 -0.33 -0.04 1.21 0.73 1on8B1 ILE 120 HG23 -0.06 0.02 -0.29 -0.04 0.93 0.56 1on8B1 ILE 120 HD13 0.10 0.01 -0.04 -0.04 0.88 0.90 1on8B1 PRO 121 HA 0.08 0.04 0.59 -0.51 4.44 4.64 1on8B1 PRO 121 HB2 -0.03 -0.03 0.12 -0.04 2.28 2.30 1on8B1 PRO 121 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 1on8B1 PRO 121 HG2 -0.08 0.04 0.12 -0.04 2.03 2.07 1on8B1 PRO 121 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 1on8B1 PRO 121 HD2 -0.12 0.28 0.40 -0.04 3.68 4.19 1on8B1 PRO 121 HD3 -0.10 0.19 0.29 -0.04 3.65 3.99 1on8B1 VAL 122 H 0.13 0.20 0.22 -0.55 8.24 8.24 1on8B1 VAL 122 HA -0.24 0.21 1.01 -0.75 4.13 4.37 1on8B1 VAL 122 HB -0.19 -0.02 0.12 -0.04 2.12 1.98 1on8B1 VAL 122 HG13 -1.22 -0.04 -0.20 -0.04 0.97 -0.54 1on8B1 VAL 122 HG23 -0.09 0.04 -0.14 -0.04 0.95 0.71 1on8B1 ILE 123 H -0.31 0.78 0.34 -0.55 8.25 8.51 1on8B1 ILE 123 HA -0.07 0.15 0.99 -0.75 4.18 4.50 1on8B1 ILE 123 HB -0.17 -0.00 0.16 -0.04 1.89 1.84 1on8B1 ILE 123 HG12 -0.02 0.03 -0.14 -0.04 1.49 1.31 1on8B1 ILE 123 HG13 -0.08 -0.01 -0.34 -0.04 1.21 0.74 1on8B1 ILE 123 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.65 1on8B1 ILE 123 HD13 -0.03 0.01 -0.07 -0.04 0.88 0.75 1on8B1 PHE 124 H 0.17 0.20 0.14 -0.55 8.34 8.30 1on8B1 PHE 124 HA -0.13 0.17 0.89 -0.75 4.62 4.80 1on8B1 PHE 124 HB2 -0.19 -0.01 0.21 -0.04 3.15 3.11 1on8B1 PHE 124 HB3 -0.23 -0.02 0.05 -0.04 3.06 2.82 1on8B1 PHE 124 HD2 -0.20 0.04 -0.01 -0.04 7.28 7.08 1on8B1 PHE 124 HE2 -0.48 0.06 -0.10 -0.04 7.38 6.82 1on8B1 PHE 124 HZ -0.92 0.07 -0.15 -0.04 7.32 6.28 1on8B1 LYS 125 H 0.01 0.57 0.21 -0.55 8.42 8.66 1on8B1 LYS 125 HA 0.07 0.23 0.98 -0.75 4.32 4.85 1on8B1 LYS 125 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 1on8B1 LYS 125 HB3 0.14 0.07 -0.00 -0.04 1.79 1.95 1on8B1 LYS 125 HG2 0.01 0.04 -0.23 -0.04 1.46 1.24 1on8B1 LYS 125 HG3 -0.15 0.02 -0.25 -0.04 1.46 1.04 1on8B1 LYS 125 HD2 -0.05 -0.04 -0.10 -0.04 1.69 1.47 1on8B1 LYS 125 HD3 -0.12 0.00 -0.09 -0.04 1.68 1.43 1on8B1 LYS 125 HE2 0.41 -0.01 -0.04 -0.04 2.99 3.31 1on8B1 LYS 125 HE3 0.21 0.05 -0.04 -0.04 2.99 3.17 1on8B1 PRO 126 HA 0.39 0.02 0.47 -0.51 4.44 4.81 1on8B1 PRO 126 HB2 0.11 0.02 0.03 -0.04 2.28 2.39 1on8B1 PRO 126 HB3 0.17 0.04 0.08 -0.04 2.02 2.27 1on8B1 PRO 126 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1on8B1 PRO 126 HG3 -0.05 -0.06 0.07 -0.04 2.03 1.94 1on8B1 PRO 126 HD2 0.07 0.09 0.23 -0.04 3.68 4.03 1on8B1 PRO 126 HD3 0.05 0.47 0.15 -0.04 3.65 4.29 1on8B1 GLN 127 H 0.24 0.32 0.24 -0.55 8.47 8.72 1on8B1 GLN 127 HA 0.11 0.16 0.97 -0.75 4.36 4.86 1on8B1 GLN 127 HB2 0.08 0.01 0.07 -0.04 2.15 2.26 1on8B1 GLN 127 HB3 0.07 -0.06 0.08 -0.04 2.02 2.07 1on8B1 GLN 127 HG2 0.17 0.14 -0.20 -0.04 2.40 2.46 1on8B1 GLN 127 HG3 0.11 -0.11 -0.18 -0.04 2.39 2.16 1on8B1 GLN 127 HE21 0.25 -0.08 -0.13 -0.04 6.97 6.98 1on8B1 GLN 127 HE22 0.19 0.56 -0.39 -0.04 7.69 8.01 1on8B1 THR 128 H 0.06 0.14 0.15 -0.55 8.28 8.08 1on8B1 THR 128 HA 0.05 0.07 0.39 -0.75 4.39 4.15 1on8B1 THR 128 HB 0.02 -0.06 0.12 -0.04 4.32 4.36 1on8B1 THR 128 HG23 0.02 0.00 -0.06 -0.04 1.22 1.14 1on8B1 ALA 129 H 0.02 0.09 -0.02 -0.55 8.40 7.95 1on8B1 ALA 129 HA 0.00 0.24 0.85 -0.75 4.34 4.67 1on8B1 ALA 129 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.31 1on8B1 ASN 130 H -0.05 0.20 0.08 -0.55 8.53 8.22 1on8B1 ASN 130 HA -0.08 0.13 0.77 -0.75 4.76 4.83 1on8B1 ASN 130 HB2 -0.13 0.12 0.19 -0.04 2.88 3.02 1on8B1 ASN 130 HB3 -0.14 -0.01 0.26 -0.04 2.79 2.86 1on8B1 ASN 130 HD21 -0.80 -0.02 0.02 -0.04 7.03 6.19 1on8B1 ASN 130 HD22 -0.35 0.01 0.09 -0.04 7.74 7.45 1on8B1 LYS 131 H -0.04 0.34 0.03 -0.55 8.42 8.20 1on8B1 LYS 131 HA -0.05 0.25 0.96 -0.75 4.32 4.72 1on8B1 LYS 131 HB2 -0.00 0.01 -0.02 -0.04 1.87 1.81 1on8B1 LYS 131 HB3 -0.00 -0.08 -0.08 -0.04 1.79 1.59 1on8B1 LYS 131 HG2 -0.02 0.13 -0.11 -0.04 1.46 1.42 1on8B1 LYS 131 HG3 -0.02 -0.09 -0.42 -0.04 1.46 0.89 1on8B1 LYS 131 HD2 -0.01 -0.01 -0.11 -0.04 1.69 1.53 1on8B1 LYS 131 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.56 1on8B1 LYS 131 HE2 -0.01 0.06 -0.07 -0.04 2.99 2.93 1on8B1 LYS 131 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.81 1on8B1 MET 132 H -0.03 0.27 0.09 -0.55 8.47 8.25 1on8B1 MET 132 HA -0.02 0.08 0.31 -0.75 4.52 4.13 1on8B1 MET 132 HB2 -0.01 0.03 0.03 -0.04 2.15 2.16 1on8B1 MET 132 HB3 -0.01 -0.07 -0.15 -0.04 2.03 1.76 1on8B1 MET 132 HG2 -0.04 0.10 -0.01 -0.04 2.63 2.64 1on8B1 MET 132 HG3 -0.01 0.07 -0.29 -0.04 2.56 2.28 1on8B1 MET 132 HE3 -0.00 -0.03 -0.05 -0.04 2.10 1.97 1on8B1 ARG 133 H 0.03 0.12 -0.28 -0.55 8.46 7.77 1on8B1 ARG 133 HA 0.01 0.07 0.33 -0.75 4.34 4.00 1on8B1 ARG 133 HB2 0.20 0.09 0.01 -0.04 1.90 2.16 1on8B1 ARG 133 HB3 0.16 -0.01 -0.00 -0.04 1.80 1.90 1on8B1 ARG 133 HG2 0.05 -0.11 -0.10 -0.04 1.67 1.47 1on8B1 ARG 133 HG3 0.05 0.05 -0.23 -0.04 1.67 1.50 1on8B1 ARG 133 HD2 0.16 0.02 -0.02 -0.04 3.22 3.34 1on8B1 ARG 133 HD3 0.05 0.02 -0.06 -0.04 3.22 3.18 1on8B1 ASN 134 H 0.03 0.58 -0.55 -0.55 8.53 8.04 1on8B1 ASN 134 HA 0.05 0.04 0.30 -0.75 4.76 4.39 1on8B1 ASN 134 HB2 0.05 0.10 0.09 -0.04 2.88 3.08 1on8B1 ASN 134 HB3 0.12 0.00 -0.07 -0.04 2.79 2.80 1on8B1 ASN 134 HD21 0.02 0.35 0.17 -0.04 7.03 7.53 1on8B1 ASN 134 HD22 0.02 -0.01 0.08 -0.04 7.74 7.79 1on8B1 ARG 135 H 0.07 0.26 -0.29 -0.55 8.46 7.95 1on8B1 ARG 135 HA 0.29 0.12 0.44 -0.75 4.34 4.44 1on8B1 ARG 135 HB2 0.08 0.04 0.05 -0.04 1.90 2.02 1on8B1 ARG 135 HB3 0.06 -0.07 0.03 -0.04 1.80 1.78 1on8B1 ARG 135 HG2 0.02 0.18 0.01 -0.04 1.67 1.84 1on8B1 ARG 135 HG3 0.03 0.03 -0.31 -0.04 1.67 1.38 1on8B1 ARG 135 HD2 0.02 0.06 -0.08 -0.04 3.22 3.17 1on8B1 ARG 135 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 1on8B1 LEU 136 H 0.05 0.54 -0.57 -0.55 8.37 7.84 1on8B1 LEU 136 HA 0.06 0.19 0.80 -0.75 4.35 4.65 1on8B1 LEU 136 HB2 -0.08 0.08 0.04 -0.04 1.64 1.64 1on8B1 LEU 136 HB3 -0.34 0.01 0.12 -0.04 1.64 1.39 1on8B1 LEU 136 HG -0.11 -0.11 -0.25 -0.04 1.64 1.12 1on8B1 LEU 136 HD13 -0.65 -0.04 -0.09 -0.04 0.93 0.10 1on8B1 LEU 136 HD23 -0.13 0.04 -0.15 -0.04 0.89 0.61 1on8B1 GLN 137 H -0.08 0.22 -0.31 -0.55 8.47 7.76 1on8B1 GLN 137 HA -0.09 0.09 0.52 -0.75 4.36 4.13 1on8B1 GLN 137 HB2 -1.01 0.01 -0.07 -0.04 2.15 1.03 1on8B1 GLN 137 HB3 -0.40 -0.02 -0.03 -0.04 2.02 1.53 1on8B1 GLN 137 HG2 -0.09 -0.04 -0.03 -0.04 2.40 2.20 1on8B1 GLN 137 HG3 -0.08 0.20 0.11 -0.04 2.39 2.58 1on8B1 GLN 137 HE21 0.06 -0.07 0.01 -0.04 6.97 6.93 1on8B1 GLN 137 HE22 0.07 0.21 0.12 -0.04 7.69 8.05 1on8B1 VAL 138 H -0.15 0.13 0.05 -0.55 8.24 7.73 1on8B1 VAL 138 HA -0.03 0.12 0.52 -0.75 4.13 3.99 1on8B1 VAL 138 HB -0.05 -0.03 0.15 -0.04 2.12 2.15 1on8B1 VAL 138 HG13 0.02 0.01 -0.19 -0.04 0.97 0.77 1on8B1 VAL 138 HG23 0.03 0.00 -0.14 -0.04 0.95 0.80 1on8B1 PHE 139 H 0.09 0.25 0.07 -0.55 8.34 8.20 1on8B1 PHE 139 HA 0.02 0.18 0.67 -0.75 4.62 4.73 1on8B1 PHE 139 HB2 -0.00 0.00 0.06 -0.04 3.15 3.17 1on8B1 PHE 139 HB3 0.00 -0.10 -0.04 -0.04 3.06 2.88 1on8B1 PHE 139 HD2 0.01 0.01 -0.03 -0.04 7.28 7.23 1on8B1 PHE 139 HE2 0.02 0.03 -0.07 -0.04 7.38 7.32 1on8B1 PHE 139 HZ 0.02 0.05 -0.06 -0.04 7.32 7.28 1on8B1 PRO 140 HA 0.06 0.13 0.37 -0.51 4.44 4.49 1on8B1 PRO 140 HB2 0.05 0.03 -0.02 -0.04 2.28 2.30 1on8B1 PRO 140 HB3 0.04 0.04 0.08 -0.04 2.02 2.15 1on8B1 PRO 140 HG2 0.09 -0.03 0.05 -0.04 2.03 2.11 1on8B1 PRO 140 HG3 0.06 0.04 0.06 -0.04 2.03 2.16 1on8B1 PRO 140 HD2 0.18 0.04 0.22 -0.04 3.68 4.09 1on8B1 PRO 140 HD3 0.05 0.24 0.20 -0.04 3.65 4.10 1on8B1 GLU 141 H 0.12 0.04 -0.37 -0.55 8.60 7.84 1on8B1 GLU 141 HA 0.05 0.16 0.37 -0.75 4.29 4.12 1on8B1 GLU 141 HB2 0.01 0.02 0.04 -0.04 2.09 2.11 1on8B1 GLU 141 HB3 0.03 0.00 0.00 -0.04 1.99 1.98 1on8B1 GLU 141 HG2 0.05 -0.01 -0.14 -0.04 2.34 2.20 1on8B1 GLU 141 HG3 -0.04 0.00 -0.09 -0.04 2.34 2.17 1on8B1 VAL 142 H 0.09 0.47 -0.57 -0.55 8.24 7.67 1on8B1 VAL 142 HA 0.01 0.02 0.63 -0.75 4.13 4.03 1on8B1 VAL 142 HB 0.08 0.15 0.14 -0.04 2.12 2.45 1on8B1 VAL 142 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 1on8B1 VAL 142 HG23 0.09 -0.04 -0.06 -0.04 0.95 0.90 1on8B1 GLU 143 H -0.04 0.13 0.10 -0.55 8.60 8.26 1on8B1 GLU 143 HA -0.02 0.26 0.87 -0.75 4.29 4.65 1on8B1 GLU 143 HB2 -0.19 -0.01 -0.04 -0.04 2.09 1.81 1on8B1 GLU 143 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.98 1on8B1 GLU 143 HG2 0.03 0.05 -0.26 -0.04 2.34 2.11 1on8B1 GLU 143 HG3 0.04 0.10 -0.11 -0.04 2.34 2.32 1on8B1 THR 144 H -0.08 0.03 -0.06 -0.55 8.28 7.61 1on8B1 THR 144 HA -0.08 0.26 0.85 -0.75 4.39 4.67 1on8B1 THR 144 HB -0.02 0.06 0.16 -0.04 4.32 4.47 1on8B1 THR 144 HG23 -0.26 -0.01 -0.25 -0.04 1.22 0.66 1on8B1 ASN 145 H 0.11 0.22 0.18 -0.55 8.53 8.49 1on8B1 ASN 145 HA 0.12 0.07 0.55 -0.75 4.76 4.74 1on8B1 ASN 145 HB2 0.44 0.06 0.15 -0.04 2.88 3.48 1on8B1 ASN 145 HB3 0.40 -0.02 0.12 -0.04 2.79 3.25 1on8B1 ASN 145 HD21 0.07 0.03 -0.02 -0.04 7.03 7.07 1on8B1 ASN 145 HD22 0.10 -0.05 0.02 -0.04 7.74 7.77 1on8B1 ALA 146 H -0.02 0.13 -0.01 -0.55 8.40 7.94 1on8B1 ALA 146 HA -0.62 0.22 0.95 -0.75 4.34 4.14 1on8B1 ALA 146 HB3 -1.23 0.04 -0.00 -0.04 1.41 0.18 1on8B1 VAL 147 H -0.57 0.54 0.30 -0.55 8.24 7.97 1on8B1 VAL 147 HA -0.25 0.17 1.05 -0.75 4.13 4.34 1on8B1 VAL 147 HB -0.90 0.11 0.09 -0.04 2.12 1.38 1on8B1 VAL 147 HG13 -0.36 -0.01 -0.19 -0.04 0.97 0.37 1on8B1 VAL 147 HG23 -0.16 -0.02 -0.12 -0.04 0.95 0.61 1on8B1 LEU 148 H -0.26 0.90 0.35 -0.55 8.37 8.81 1on8B1 LEU 148 HA -0.81 0.32 1.01 -0.75 4.35 4.12 1on8B1 LEU 148 HB2 -1.05 0.00 -0.07 -0.04 1.64 0.48 1on8B1 LEU 148 HB3 -0.28 -0.05 0.01 -0.04 1.64 1.27 1on8B1 LEU 148 HG -0.42 -0.08 -0.34 -0.04 1.64 0.76 1on8B1 LEU 148 HD13 -1.24 0.08 -0.09 -0.04 0.93 -0.36 1on8B1 LEU 148 HD23 -0.27 -0.01 -0.11 -0.04 0.89 0.45 1on8B1 MET 149 H -0.29 0.65 0.29 -0.55 8.47 8.58 1on8B1 MET 149 HA -0.15 0.20 1.12 -0.75 4.52 4.94 1on8B1 MET 149 HB2 0.01 -0.01 -0.05 -0.04 2.15 2.06 1on8B1 MET 149 HB3 0.10 0.16 0.19 -0.04 2.03 2.44 1on8B1 MET 149 HG2 0.01 -0.13 -0.31 -0.04 2.63 2.16 1on8B1 MET 149 HG3 -0.01 0.17 0.05 -0.04 2.56 2.73 1on8B1 MET 149 HE3 0.18 0.04 -0.08 -0.04 2.10 2.19 1on8B1 VAL 150 H -0.16 0.35 0.17 -0.55 8.24 8.04 1on8B1 VAL 150 HA -0.05 0.44 0.97 -0.75 4.13 4.74 1on8B1 VAL 150 HB -0.34 -0.04 0.03 -0.04 2.12 1.72 1on8B1 VAL 150 HG13 0.01 0.09 0.08 -0.04 0.97 1.11 1on8B1 VAL 150 HG23 -0.22 -0.02 -0.29 -0.04 0.95 0.38 1on8B1 ASP 151 H 0.00 0.48 0.36 -0.55 8.40 8.69 1on8B1 ASP 151 HA -0.00 0.07 0.58 -0.75 4.63 4.52 1on8B1 ASP 151 HB2 0.03 -0.02 0.14 -0.04 2.71 2.83 1on8B1 ASP 151 HB3 0.03 -0.05 0.10 -0.04 2.70 2.75 1on8B1 ASP 152 H 0.02 0.19 0.18 -0.55 8.40 8.24 1on8B1 ASP 152 HA 0.03 0.21 0.55 -0.75 4.63 4.67 1on8B1 ASP 152 HB2 0.03 -0.03 0.11 -0.04 2.71 2.77 1on8B1 ASP 152 HB3 0.01 0.14 0.01 -0.04 2.70 2.82 1on8B1 ASP 153 H 0.05 0.08 -0.59 -0.55 8.40 7.40 1on8B1 ASP 153 HA 0.06 0.23 0.51 -0.75 4.63 4.68 1on8B1 ASP 153 HB2 0.07 -0.04 0.00 -0.04 2.71 2.71 1on8B1 ASP 153 HB3 0.06 0.09 -0.29 -0.04 2.70 2.51 1on8B1 THR 154 H 0.08 0.28 0.05 -0.55 8.28 8.14 1on8B1 THR 154 HA 0.06 0.19 1.12 -0.75 4.39 5.01 1on8B1 THR 154 HB 0.07 0.10 0.17 -0.04 4.32 4.62 1on8B1 THR 154 HG23 0.06 0.01 -0.18 -0.04 1.22 1.07 1on8B1 LEU 155 H 0.02 0.80 0.33 -0.55 8.37 8.97 1on8B1 LEU 155 HA 0.01 0.18 0.88 -0.75 4.35 4.66 1on8B1 LEU 155 HB2 -0.07 -0.00 -0.05 -0.04 1.64 1.48 1on8B1 LEU 155 HB3 -0.10 -0.05 0.17 -0.04 1.64 1.62 1on8B1 LEU 155 HG -0.51 -0.01 -0.28 -0.04 1.64 0.79 1on8B1 LEU 155 HD13 -0.50 0.02 -0.04 -0.04 0.93 0.37 1on8B1 LEU 155 HD23 -0.21 -0.00 -0.09 -0.04 0.89 0.54 1on8B1 ILE 156 H 0.13 0.28 0.08 -0.55 8.25 8.19 1on8B1 ILE 156 HA -0.10 0.08 0.95 -0.75 4.18 4.35 1on8B1 ILE 156 HB 0.20 0.04 0.09 -0.04 1.89 2.17 1on8B1 ILE 156 HG12 -0.09 -0.01 -0.10 -0.04 1.49 1.25 1on8B1 ILE 156 HG13 0.11 -0.05 -0.22 -0.04 1.21 1.01 1on8B1 ILE 156 HG23 -0.31 0.03 -0.13 -0.04 0.93 0.49 1on8B1 ILE 156 HD13 0.16 0.02 -0.04 -0.04 0.88 0.97 1on8B1 SER 157 H -0.07 0.57 0.33 -0.55 8.46 8.74 1on8B1 SER 157 HA 0.07 0.08 0.34 -0.75 4.49 4.23 1on8B1 SER 157 HB2 0.06 -0.02 0.15 -0.04 3.95 4.10 1on8B1 SER 157 HB3 -0.00 0.32 0.26 -0.04 3.93 4.46 1on8B1 ALA 158 H 0.17 0.21 0.18 -0.55 8.40 8.42 1on8B1 ALA 158 HA 0.11 0.14 0.44 -0.75 4.34 4.27 1on8B1 ALA 158 HB3 0.03 0.05 0.11 -0.04 1.41 1.56 1on8B1 GLN 159 H 0.08 0.07 -0.16 -0.55 8.47 7.91 1on8B1 GLN 159 HA -0.02 0.12 0.31 -0.75 4.36 4.01 1on8B1 GLN 159 HB2 0.13 -0.08 0.01 -0.04 2.15 2.18 1on8B1 GLN 159 HB3 -0.08 0.06 -0.06 -0.04 2.02 1.90 1on8B1 GLN 159 HG2 0.28 0.05 -0.00 -0.04 2.40 2.68 1on8B1 GLN 159 HG3 -0.03 0.06 0.02 -0.04 2.39 2.39 1on8B1 GLN 159 HE21 0.07 0.03 0.02 -0.04 6.97 7.05 1on8B1 GLN 159 HE22 0.07 0.06 0.00 -0.04 7.69 7.78 1on8B1 ASP 160 H 0.08 0.11 -0.40 -0.55 8.40 7.64 1on8B1 ASP 160 HA 0.24 0.07 0.43 -0.75 4.63 4.62 1on8B1 ASP 160 HB2 -0.11 0.17 0.03 -0.04 2.71 2.77 1on8B1 ASP 160 HB3 -0.29 0.05 -0.09 -0.04 2.70 2.32 1on8B1 LEU 161 H 0.18 0.49 -0.13 -0.55 8.37 8.36 1on8B1 LEU 161 HA 0.54 -0.00 0.32 -0.75 4.35 4.45 1on8B1 LEU 161 HB2 0.24 0.06 0.14 -0.04 1.64 2.04 1on8B1 LEU 161 HB3 0.29 0.03 -0.06 -0.04 1.64 1.85 1on8B1 LEU 161 HG 0.19 0.21 -0.14 -0.04 1.64 1.86 1on8B1 LEU 161 HD13 0.30 -0.01 -0.06 -0.04 0.93 1.12 1on8B1 LEU 161 HD23 0.22 -0.03 -0.11 -0.04 0.89 0.92 1on8B1 VAL 162 H 0.20 0.72 -0.04 -0.55 8.24 8.57 1on8B1 VAL 162 HA 0.27 0.06 0.24 -0.75 4.13 3.95 1on8B1 VAL 162 HB 0.11 0.03 0.04 -0.04 2.12 2.26 1on8B1 VAL 162 HG13 0.14 -0.01 -0.12 -0.04 0.97 0.94 1on8B1 VAL 162 HG23 0.14 0.05 0.02 -0.04 0.95 1.13 1on8B1 PHE 163 H 0.28 0.32 -0.44 -0.55 8.34 7.95 1on8B1 PHE 163 HA 0.03 0.05 0.43 -0.75 4.62 4.38 1on8B1 PHE 163 HB2 0.00 0.03 0.07 -0.04 3.15 3.21 1on8B1 PHE 163 HB3 0.11 0.04 0.12 -0.04 3.06 3.29 1on8B1 PHE 163 HD2 0.07 0.01 -0.10 -0.04 7.28 7.23 1on8B1 PHE 163 HE2 0.05 0.02 -0.26 -0.04 7.38 7.15 1on8B1 PHE 163 HZ 0.06 0.12 -0.32 -0.04 7.32 7.15 1on8B1 ALA 164 H 0.28 0.69 0.02 -0.55 8.40 8.85 1on8B1 ALA 164 HA -0.24 -0.01 0.31 -0.75 4.34 3.64 1on8B1 ALA 164 HB3 0.24 0.00 0.01 -0.04 1.41 1.62 1on8B1 PHE 165 H -0.17 0.83 -0.23 -0.55 8.34 8.21 1on8B1 PHE 165 HA -1.19 -0.02 0.35 -0.75 4.62 3.00 1on8B1 PHE 165 HB2 -0.77 -0.01 -0.05 -0.04 3.15 2.27 1on8B1 PHE 165 HB3 -0.15 0.12 -0.01 -0.04 3.06 2.98 1on8B1 PHE 165 HD2 -0.23 -0.02 -0.11 -0.04 7.28 6.88 1on8B1 PHE 165 HE2 0.04 -0.02 -0.22 -0.04 7.38 7.14 1on8B1 PHE 165 HZ 0.23 0.15 -0.22 -0.04 7.32 7.44 1on8B1 SER 166 H -0.09 0.45 -0.25 -0.55 8.46 8.03 1on8B1 SER 166 HA -0.30 0.00 0.34 -0.75 4.49 3.77 1on8B1 SER 166 HB2 -0.07 -0.09 0.08 -0.04 3.95 3.83 1on8B1 SER 166 HB3 -0.01 0.07 0.14 -0.04 3.93 4.10 1on8B1 ILE 167 H -0.28 0.34 -0.59 -0.55 8.25 7.16 1on8B1 ILE 167 HA -0.12 0.05 0.52 -0.75 4.18 3.88 1on8B1 ILE 167 HB -0.21 0.16 0.10 -0.04 1.89 1.90 1on8B1 ILE 167 HG12 -0.84 0.19 -0.13 -0.04 1.49 0.66 1on8B1 ILE 167 HG13 -0.62 -0.08 -0.16 -0.04 1.21 0.32 1on8B1 ILE 167 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.69 1on8B1 ILE 167 HD13 -0.23 -0.01 -0.11 -0.04 0.88 0.49 1on8B1 TRP 168 H -0.02 0.57 0.03 -0.55 7.97 8.00 1on8B1 TRP 168 HA 0.02 0.09 0.28 -0.75 4.62 4.26 1on8B1 TRP 168 HB2 -0.09 -0.03 0.10 -0.04 3.23 3.17 1on8B1 TRP 168 HB3 -0.27 0.13 0.14 -0.04 3.23 3.19 1on8B1 TRP 168 HD1 0.15 0.22 0.01 -0.04 7.22 7.56 1on8B1 TRP 168 HE1 0.19 -0.03 0.04 -0.04 10.20 10.36 1on8B1 TRP 168 HE3 -0.30 0.13 -0.19 -0.04 7.59 7.19 1on8B1 TRP 168 HZ2 0.08 0.03 -0.04 -0.04 7.44 7.47 1on8B1 TRP 168 HZ3 0.07 0.10 -0.03 -0.04 7.13 7.23 1on8B1 TRP 168 HH2 0.08 -0.12 -0.22 -0.04 7.19 6.89 1on8B1 GLN 169 H -0.18 0.48 -0.33 -0.55 8.47 7.90 1on8B1 GLN 169 HA -0.67 0.00 0.36 -0.75 4.36 3.30 1on8B1 GLN 169 HB2 -0.28 0.13 0.01 -0.04 2.15 1.96 1on8B1 GLN 169 HB3 -0.25 -0.06 0.03 -0.04 2.02 1.70 1on8B1 GLN 169 HG2 -0.13 -0.01 0.02 -0.04 2.40 2.24 1on8B1 GLN 169 HG3 -0.66 0.20 -0.02 -0.04 2.39 1.86 1on8B1 GLN 169 HE21 -0.01 -0.12 0.01 -0.04 6.97 6.80 1on8B1 GLN 169 HE22 -0.01 0.29 0.10 -0.04 7.69 8.04 1on8B1 GLN 170 H -0.26 0.39 -0.64 -0.55 8.47 7.41 1on8B1 GLN 170 HA -0.42 0.08 0.72 -0.75 4.36 3.99 1on8B1 GLN 170 HB2 -0.37 0.14 0.07 -0.04 2.15 1.95 1on8B1 GLN 170 HB3 -0.65 -0.10 0.13 -0.04 2.02 1.36 1on8B1 GLN 170 HG2 -0.24 -0.06 -0.04 -0.04 2.40 2.01 1on8B1 GLN 170 HG3 -0.21 0.24 0.03 -0.04 2.39 2.41 1on8B1 GLN 170 HE21 -0.05 -0.12 -0.04 -0.04 6.97 6.72 1on8B1 GLN 170 HE22 -0.12 0.34 -0.02 -0.04 7.69 7.84 1on8B1 PHE 171 H -0.34 0.41 -0.51 -0.55 8.34 7.35 1on8B1 PHE 171 HA -0.19 0.05 0.56 -0.75 4.62 4.28 1on8B1 PHE 171 HB2 -0.12 0.01 0.05 -0.04 3.15 3.05 1on8B1 PHE 171 HB3 -0.08 -0.08 0.08 -0.04 3.06 2.94 1on8B1 PHE 171 HD2 -0.09 0.10 -0.08 -0.04 7.28 7.17 1on8B1 PHE 171 HE2 -0.06 -0.05 -0.04 -0.04 7.38 7.18 1on8B1 PHE 171 HZ -0.04 -0.07 -0.04 -0.04 7.32 7.13 1on8B1 PRO 172 HA -1.68 0.11 0.48 -0.51 4.44 2.84 1on8B1 PRO 172 HB2 -0.33 -0.04 -0.00 -0.04 2.28 1.87 1on8B1 PRO 172 HB3 -0.99 -0.05 0.09 -0.04 2.02 1.04 1on8B1 PRO 172 HG2 -0.44 -0.01 0.05 -0.04 2.03 1.58 1on8B1 PRO 172 HG3 -0.95 0.11 0.09 -0.04 2.03 1.23 1on8B1 PRO 172 HD2 -0.29 0.02 0.04 -0.04 3.68 3.41 1on8B1 PRO 172 HD3 -0.43 0.16 -0.35 -0.04 3.65 2.98 1on8B1 ASP 173 H -0.04 0.11 -0.35 -0.55 8.40 7.57 1on8B1 ASP 173 HA 0.23 0.06 0.64 -0.75 4.63 4.81 1on8B1 ASP 173 HB2 0.19 0.02 0.12 -0.04 2.71 3.00 1on8B1 ASP 173 HB3 0.06 -0.04 0.03 -0.04 2.70 2.72 1on8B1 GLN 174 H 0.14 0.42 -0.30 -0.55 8.47 8.20 1on8B1 GLN 174 HA 0.12 0.29 1.02 -0.75 4.36 5.04 1on8B1 GLN 174 HB2 0.09 0.04 -0.04 -0.04 2.15 2.20 1on8B1 GLN 174 HB3 0.05 -0.06 -0.09 -0.04 2.02 1.88 1on8B1 GLN 174 HG2 0.05 0.22 -0.18 -0.04 2.40 2.45 1on8B1 GLN 174 HG3 0.10 -0.18 -0.41 -0.04 2.39 1.85 1on8B1 GLN 174 HE21 -0.06 -0.12 -0.11 -0.04 6.97 6.64 1on8B1 GLN 174 HE22 -0.01 0.56 -0.17 -0.04 7.69 8.02 1on8B1 ILE 175 H 0.08 0.62 0.41 -0.55 8.25 8.80 1on8B1 ILE 175 HA 0.30 0.24 0.82 -0.75 4.18 4.78 1on8B1 ILE 175 HB 0.04 -0.12 0.09 -0.04 1.89 1.85 1on8B1 ILE 175 HG12 -0.07 -0.02 -0.06 -0.04 1.49 1.30 1on8B1 ILE 175 HG13 -0.05 0.17 0.06 -0.04 1.21 1.35 1on8B1 ILE 175 HG23 0.09 -0.01 -0.25 -0.04 0.93 0.71 1on8B1 ILE 175 HD13 -0.16 -0.04 -0.12 -0.04 0.88 0.53 1on8B1 ILE 176 H 0.31 0.79 0.40 -0.55 8.25 9.20 1on8B1 ILE 176 HA 0.04 0.28 0.93 -0.75 4.18 4.69 1on8B1 ILE 176 HB 0.24 -0.08 0.25 -0.04 1.89 2.26 1on8B1 ILE 176 HG12 0.44 0.22 -0.01 -0.04 1.49 2.10 1on8B1 ILE 176 HG13 0.23 -0.06 -0.14 -0.04 1.21 1.20 1on8B1 ILE 176 HG23 -0.06 0.00 -0.07 -0.04 0.93 0.76 1on8B1 ILE 176 HD13 0.04 -0.00 -0.32 -0.04 0.88 0.56 1on8B1 GLY 177 H -0.04 0.47 0.25 -0.55 8.43 8.56 1on8B1 GLY 177 HA2 -0.37 0.16 0.95 -0.51 4.01 4.24 1on8B1 GLY 177 HA3 -0.05 0.03 0.26 -0.51 4.01 3.74 1on8B1 PHE 178 H -0.02 0.43 0.26 -0.55 8.34 8.46 1on8B1 PHE 178 HA 0.29 0.34 0.74 -0.75 4.62 5.24 1on8B1 PHE 178 HB2 0.11 -0.05 0.09 -0.04 3.15 3.26 1on8B1 PHE 178 HB3 0.14 -0.02 0.22 -0.04 3.06 3.37 1on8B1 PHE 178 HD2 0.08 0.15 -0.03 -0.04 7.28 7.44 1on8B1 PHE 178 HE2 0.14 0.01 -0.17 -0.04 7.38 7.32 1on8B1 PHE 178 HZ 0.25 0.09 -0.30 -0.04 7.32 7.32 1on8B1 VAL 179 H 0.12 0.14 -0.22 -0.55 8.24 7.74 1on8B1 VAL 179 HA 0.01 0.30 1.00 -0.75 4.13 4.69 1on8B1 VAL 179 HB 0.05 -0.10 0.12 -0.04 2.12 2.14 1on8B1 VAL 179 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1on8B1 VAL 179 HG23 0.10 -0.00 -0.18 -0.04 0.95 0.82 1on8B1 PRO 180 HA -0.17 0.22 0.93 -0.51 4.44 4.91 1on8B1 PRO 180 HB2 -0.53 0.04 0.01 -0.04 2.28 1.76 1on8B1 PRO 180 HB3 -0.95 0.03 0.00 -0.04 2.02 1.06 1on8B1 PRO 180 HG2 -0.58 -0.02 0.06 -0.04 2.03 1.45 1on8B1 PRO 180 HG3 -1.95 0.07 -0.02 -0.04 2.03 0.08 1on8B1 PRO 180 HD2 -0.39 0.08 0.20 -0.04 3.68 3.53 1on8B1 PRO 180 HD3 -0.82 0.22 -0.17 -0.04 3.65 2.83 1on8B1 ARG 181 H 0.00 0.59 0.36 -0.55 8.46 8.87 1on8B1 ARG 181 HA -0.06 0.14 0.81 -0.75 4.34 4.47 1on8B1 ARG 181 HB2 0.06 -0.11 -0.07 -0.04 1.90 1.74 1on8B1 ARG 181 HB3 -0.24 0.12 0.20 -0.04 1.80 1.83 1on8B1 ARG 181 HG2 0.02 -0.01 -0.71 -0.04 1.67 0.93 1on8B1 ARG 181 HG3 0.21 -0.11 -0.16 -0.04 1.67 1.57 1on8B1 ARG 181 HD2 -0.04 -0.00 -0.11 -0.04 3.22 3.03 1on8B1 ARG 181 HD3 -0.02 0.14 0.15 -0.04 3.22 3.44 1on8B1 LYS 182 H -0.20 0.80 0.42 -0.55 8.42 8.88 1on8B1 LYS 182 HA 0.09 -0.07 0.66 -0.75 4.32 4.25 1on8B1 LYS 182 HB2 0.15 -0.05 0.11 -0.04 1.87 2.04 1on8B1 LYS 182 HB3 0.05 0.06 -0.19 -0.04 1.79 1.67 1on8B1 LYS 182 HG2 -0.05 -0.06 -0.66 -0.04 1.46 0.65 1on8B1 LYS 182 HG3 -0.04 0.11 -0.11 -0.04 1.46 1.38 1on8B1 LYS 182 HD2 -0.02 -0.04 -0.14 -0.04 1.69 1.45 1on8B1 LYS 182 HD3 -0.07 -0.10 -0.30 -0.04 1.68 1.17 1on8B1 LYS 182 HE2 -0.08 -0.01 -0.22 -0.04 2.99 2.63 1on8B1 LYS 182 HE3 -0.11 -0.06 -0.06 -0.04 2.99 2.71 1on8B1 HIS 183 H 0.03 0.20 0.17 -0.55 8.41 8.26 1on8B1 HIS 183 HA 0.06 0.31 1.01 -0.75 4.63 5.25 1on8B1 HIS 183 HB2 0.08 0.01 0.05 -0.04 3.26 3.36 1on8B1 HIS 183 HB3 0.03 -0.07 -0.06 -0.04 3.20 3.06 1on8B1 HIS 183 HD2 -0.06 0.01 -0.28 -0.04 6.97 6.60 1on8B1 HIS 183 HE1 -0.92 0.05 -0.25 -0.04 7.75 6.58 1on8B1 VAL 184 H 0.20 0.39 0.37 -0.55 8.24 8.66 1on8B1 VAL 184 HA 0.03 0.20 0.70 -0.75 4.13 4.31 1on8B1 VAL 184 HB 0.01 0.03 -0.02 -0.04 2.12 2.11 1on8B1 VAL 184 HG13 -0.05 0.00 -0.33 -0.04 0.97 0.56 1on8B1 VAL 184 HG23 0.05 -0.00 -0.22 -0.04 0.95 0.73 1on8B1 SER 185 H 0.09 0.33 0.08 -0.55 8.46 8.42 1on8B1 SER 185 HA 0.07 0.21 0.83 -0.75 4.49 4.84 1on8B1 SER 185 HB2 0.28 -0.00 -0.29 -0.04 3.95 3.90 1on8B1 SER 185 HB3 0.14 0.01 -0.05 -0.04 3.93 3.99 1on8B1 THR 186 H -0.00 0.13 0.10 -0.55 8.28 7.96 1on8B1 THR 186 HA 0.00 0.24 0.85 -0.75 4.39 4.72 1on8B1 THR 186 HB -0.00 -0.01 -0.02 -0.04 4.32 4.25 1on8B1 THR 186 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.18 1on8B1 SER 187 H -0.03 0.11 0.11 -0.55 8.46 8.10 1on8B1 SER 187 HA -0.02 0.17 0.86 -0.75 4.49 4.75 1on8B1 SER 187 HB2 -0.02 0.06 0.05 -0.04 3.95 4.00 1on8B1 SER 187 HB3 -0.02 -0.01 0.02 -0.04 3.93 3.89 1on8B1 SER 188 H -0.03 0.17 0.02 -0.55 8.46 8.08 1on8B1 SER 188 HA -0.05 0.00 0.26 -0.75 4.49 3.95 1on8B1 GLY 189 H -0.18 0.11 0.05 -0.55 8.43 7.86 1on8B1 GLY 189 HA2 -0.19 -0.00 0.34 -0.51 4.01 3.65 1on8B1 GLY 189 HA3 -0.11 0.15 0.59 -0.51 4.01 4.12 1on8B1 ILE 190 H -0.20 0.67 -0.23 -0.55 8.25 7.94 1on8B1 ILE 190 HA -0.15 0.10 0.82 -0.75 4.18 4.19 1on8B1 ILE 190 HB -0.07 -0.07 0.14 -0.04 1.89 1.85 1on8B1 ILE 190 HG12 -0.04 0.01 -0.05 -0.04 1.49 1.37 1on8B1 ILE 190 HG13 -0.07 0.09 -0.07 -0.04 1.21 1.13 1on8B1 ILE 190 HG23 0.01 0.01 -0.06 -0.04 0.93 0.84 1on8B1 ILE 190 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 1on8B1 TYR 191 H 0.03 0.13 0.17 -0.55 8.29 8.07 1on8B1 TYR 191 HA 0.11 0.35 1.01 -0.75 4.56 5.27 1on8B1 TYR 191 HB2 0.10 -0.06 -0.02 -0.04 3.06 3.04 1on8B1 TYR 191 HB3 0.17 -0.03 0.03 -0.04 2.98 3.11 1on8B1 TYR 191 HD2 0.15 0.03 -0.19 -0.04 7.15 7.10 1on8B1 TYR 191 HE2 0.09 0.01 -0.13 -0.04 6.85 6.78 1on8B1 SER 192 H 0.28 0.53 0.38 -0.55 8.46 9.10 1on8B1 SER 192 HA 0.18 0.10 0.91 -0.75 4.49 4.93 1on8B1 SER 192 HB2 0.10 0.03 -0.15 -0.04 3.95 3.90 1on8B1 SER 192 HB3 0.10 -0.01 -0.04 -0.04 3.93 3.94 1on8B1 TYR 193 H 0.28 0.09 0.17 -0.55 8.29 8.27 1on8B1 TYR 193 HA 0.14 0.25 0.85 -0.75 4.56 5.05 1on8B1 TYR 193 HB2 0.12 0.06 -0.22 -0.04 3.06 2.98 1on8B1 TYR 193 HB3 0.14 -0.04 0.01 -0.04 2.98 3.05 1on8B1 TYR 193 HD2 0.20 -0.00 -0.20 -0.04 7.15 7.11 1on8B1 TYR 193 HE2 0.22 -0.04 -0.10 -0.04 6.85 6.89 1on8B1 GLY 194 H -0.66 0.67 0.39 -0.55 8.43 8.29 1on8B1 GLY 194 HA2 -0.15 0.01 0.45 -0.51 4.01 3.82 1on8B1 GLY 194 HA3 -0.13 0.06 0.30 -0.51 4.01 3.74 1on8B1 GLY 195 H -0.11 0.05 0.08 -0.55 8.43 7.91 1on8B1 GLY 195 HA2 -0.06 0.22 0.96 -0.51 4.01 4.62 1on8B1 GLY 195 HA3 0.02 0.00 0.44 -0.51 4.01 3.95 1on8B1 PHE 196 H 0.37 0.18 0.14 -0.55 8.34 8.48 1on8B1 PHE 196 HA -0.06 0.27 0.52 -0.75 4.62 4.60 1on8B1 PHE 196 HB2 -0.04 0.05 0.11 -0.04 3.15 3.24 1on8B1 PHE 196 HB3 -0.06 0.01 0.10 -0.04 3.06 3.07 1on8B1 PHE 196 HD2 -0.03 -0.04 0.03 -0.04 7.28 7.20 1on8B1 PHE 196 HE2 -0.02 -0.00 -0.03 -0.04 7.38 7.29 1on8B1 PHE 196 HZ -0.01 0.00 -0.04 -0.04 7.32 7.24 1on8B1 GLU 197 H -0.25 -0.09 -0.45 -0.55 8.60 7.27 1on8B1 GLU 197 HA -0.54 0.16 0.50 -0.75 4.29 3.65 1on8B1 GLU 197 HB2 -0.20 0.02 -0.11 -0.04 2.09 1.75 1on8B1 GLU 197 HB3 -0.28 0.04 0.07 -0.04 1.99 1.77 1on8B1 GLU 197 HG2 -0.19 0.04 -0.01 -0.04 2.34 2.14 1on8B1 GLU 197 HG3 -0.44 0.02 -0.03 -0.04 2.34 1.85 1on8B1 LEU 198 H -0.13 0.22 -0.33 -0.55 8.37 7.58 1on8B1 LEU 198 HA -0.09 0.11 0.77 -0.75 4.35 4.38 1on8B1 LEU 198 HB2 -0.08 0.12 -0.08 -0.04 1.64 1.56 1on8B1 LEU 198 HB3 -0.06 0.05 -0.10 -0.04 1.64 1.50 1on8B1 LEU 198 HG -0.10 -0.23 -0.15 -0.04 1.64 1.11 1on8B1 LEU 198 HD13 -0.04 0.02 -0.24 -0.04 0.93 0.62 1on8B1 LEU 198 HD23 -0.06 0.03 -0.15 -0.04 0.89 0.67 1on8B1 GLN 199 H -0.06 0.05 0.04 -0.55 8.47 7.95 1on8B1 GLN 199 HA -0.06 0.01 0.28 -0.75 4.36 3.83 1on8B1 GLN 199 HB2 -0.05 -0.05 0.08 -0.04 2.15 2.09 1on8B1 GLN 199 HB3 -0.05 -0.03 -0.02 -0.04 2.02 1.88 1on8B1 GLN 199 HG2 -0.04 -0.04 -0.05 -0.04 2.40 2.24 1on8B1 GLN 199 HG3 -0.05 0.32 -0.19 -0.04 2.39 2.42 1on8B1 GLN 199 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1on8B1 GLN 199 HE22 -0.04 -0.04 0.00 -0.04 7.69 7.57 1on8B1 THR 200 H -0.06 0.06 0.08 -0.55 8.28 7.82 1on8B1 THR 200 HA -0.13 0.04 0.39 -0.75 4.39 3.94 1on8B1 THR 200 HB -0.06 0.03 0.12 -0.04 4.32 4.37 1on8B1 THR 200 HG23 -0.06 0.02 -0.14 -0.04 1.22 1.00 1on8B1 PRO 201 HA -0.13 0.10 0.55 -0.51 4.44 4.45 1on8B1 PRO 201 HB2 -0.34 -0.00 0.00 -0.04 2.28 1.90 1on8B1 PRO 201 HB3 -0.19 -0.03 0.13 -0.04 2.02 1.90 1on8B1 PRO 201 HG2 -1.22 -0.15 0.10 -0.04 2.03 0.72 1on8B1 PRO 201 HG3 -0.90 0.09 0.06 -0.04 2.03 1.25 1on8B1 PRO 201 HD2 -0.31 -0.02 0.19 -0.04 3.68 3.50 1on8B1 PRO 201 HD3 -0.23 0.25 0.15 -0.04 3.65 3.78 1on8B1 GLY 202 H -0.47 -0.01 -0.09 -0.55 8.43 7.32 1on8B1 GLY 202 HA2 -0.17 0.03 0.22 -0.51 4.01 3.58 1on8B1 GLY 202 HA3 -0.22 -0.03 0.21 -0.51 4.01 3.46 1on8B1 PRO 203 HA -0.03 0.06 0.35 -0.51 4.44 4.31 1on8B1 PRO 203 HB2 -0.03 -0.17 0.18 -0.04 2.28 2.22 1on8B1 PRO 203 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 1on8B1 PRO 203 HG2 -0.03 0.03 0.07 -0.04 2.03 2.07 1on8B1 PRO 203 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 1on8B1 PRO 203 HD2 -0.08 0.11 0.09 -0.04 3.68 3.76 1on8B1 PRO 203 HD3 -0.06 0.11 0.16 -0.04 3.65 3.83 1on8B1 GLY 204 H -0.03 -0.08 0.08 -0.55 8.43 7.85 1on8B1 GLY 204 HA2 -0.03 0.23 0.55 -0.51 4.01 4.25 1on8B1 GLY 204 HA3 -0.02 -0.01 0.27 -0.51 4.01 3.73 1on8B1 ASN 205 H -0.02 0.03 0.13 -0.55 8.53 8.11 1on8B1 ASN 205 HA -0.01 0.20 1.02 -0.75 4.76 5.22 1on8B1 ASN 205 HB2 -0.01 -0.07 0.03 -0.04 2.88 2.79 1on8B1 ASN 205 HB3 -0.00 0.02 -0.04 -0.04 2.79 2.73 1on8B1 ASN 205 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 1on8B1 ASN 205 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 1on8B1 GLY 206 H 0.00 0.08 0.11 -0.55 8.43 8.08 1on8B1 GLY 206 HA2 0.02 -0.00 0.33 -0.51 4.01 3.84 1on8B1 GLY 206 HA3 0.01 0.04 0.37 -0.51 4.01 3.92 1on8B1 ASP 207 H 0.03 0.08 0.15 -0.55 8.40 8.11 1on8B1 ASP 207 HA -0.03 0.20 0.86 -0.75 4.63 4.91 1on8B1 ASP 207 HB2 0.05 -0.05 -0.02 -0.04 2.71 2.65 1on8B1 ASP 207 HB3 0.05 0.02 -0.03 -0.04 2.70 2.70 1on8B1 GLN 208 H -0.05 0.30 0.18 -0.55 8.47 8.36 1on8B1 GLN 208 HA -0.06 0.25 0.69 -0.75 4.36 4.48 1on8B1 GLN 208 HB2 -0.38 -0.03 -0.00 -0.04 2.15 1.69 1on8B1 GLN 208 HB3 -0.19 -0.03 0.02 -0.04 2.02 1.78 1on8B1 GLN 208 HG2 -0.17 0.03 -0.68 -0.04 2.40 1.54 1on8B1 GLN 208 HG3 -0.38 -0.17 -0.09 -0.04 2.39 1.70 1on8B1 GLN 208 HE21 -0.06 -0.05 -0.06 -0.04 6.97 6.76 1on8B1 GLN 208 HE22 -0.09 0.02 -0.16 -0.04 7.69 7.43 1on8B1 TYR 209 H -0.32 0.63 0.41 -0.55 8.29 8.45 1on8B1 TYR 209 HA 0.01 0.13 0.76 -0.75 4.56 4.71 1on8B1 TYR 209 HB2 -0.06 0.06 0.18 -0.04 3.06 3.20 1on8B1 TYR 209 HB3 -0.09 -0.01 -0.11 -0.04 2.98 2.72 1on8B1 TYR 209 HD2 -0.00 -0.05 -0.19 -0.04 7.15 6.86 1on8B1 TYR 209 HE2 0.07 0.12 -0.27 -0.04 6.85 6.73 1on8B1 SER 210 H 0.16 0.37 0.52 -0.55 8.46 8.96 1on8B1 SER 210 HA -0.04 0.42 1.02 -0.75 4.49 5.13 1on8B1 SER 210 HB2 -0.11 0.01 -0.09 -0.04 3.95 3.71 1on8B1 SER 210 HB3 -0.05 0.00 -0.16 -0.04 3.93 3.68 1on8B1 MET 211 H 0.16 0.44 0.32 -0.55 8.47 8.85 1on8B1 MET 211 HA 0.05 0.18 0.74 -0.75 4.52 4.74 1on8B1 MET 211 HB2 0.11 -0.07 -0.16 -0.04 2.15 1.99 1on8B1 MET 211 HB3 0.09 -0.04 -0.10 -0.04 2.03 1.93 1on8B1 MET 211 HG2 0.04 0.09 -0.06 -0.04 2.63 2.66 1on8B1 MET 211 HG3 0.07 -0.05 -0.58 -0.04 2.56 1.96 1on8B1 MET 211 HE3 0.20 -0.02 -0.29 -0.04 2.10 1.96 1on8B1 VAL 212 H 0.04 0.27 -0.01 -0.55 8.24 7.99 1on8B1 VAL 212 HA -0.01 0.25 0.78 -0.75 4.13 4.39 1on8B1 VAL 212 HB 0.04 0.00 -0.05 -0.04 2.12 2.07 1on8B1 VAL 212 HG13 0.02 0.01 -0.35 -0.04 0.97 0.61 1on8B1 VAL 212 HG23 0.03 0.01 -0.41 -0.04 0.95 0.54 1on8B1 LEU 213 H 0.03 0.51 0.08 -0.55 8.37 8.44 1on8B1 LEU 213 HA 0.03 -0.06 0.35 -0.75 4.35 3.91 1on8B1 LEU 213 HB2 0.04 0.04 0.06 -0.04 1.64 1.74 1on8B1 LEU 213 HB3 0.03 -0.13 -0.01 -0.04 1.64 1.49 1on8B1 LEU 213 HG 0.04 0.27 -0.04 -0.04 1.64 1.87 1on8B1 LEU 213 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 1on8B1 LEU 213 HD23 0.12 -0.04 -0.16 -0.04 0.89 0.77 1on8B1 ILE 214 H -0.02 0.07 0.17 -0.55 8.25 7.92 1on8B1 ILE 214 HA 0.05 0.18 0.25 -0.75 4.18 3.90 1on8B1 ILE 214 HB 0.03 0.09 -0.01 -0.04 1.89 1.97 1on8B1 ILE 214 HG12 -0.06 -0.18 0.06 -0.04 1.49 1.27 1on8B1 ILE 214 HG13 -0.01 0.01 -0.24 -0.04 1.21 0.93 1on8B1 ILE 214 HG23 -0.25 0.04 0.02 -0.04 0.93 0.69 1on8B1 ILE 214 HD13 -0.11 0.02 -0.19 -0.04 0.88 0.56 1on8B1 GLY 215 H 0.02 -0.06 -0.49 -0.55 8.43 7.35 1on8B1 GLY 215 HA2 0.01 0.07 0.17 -0.51 4.01 3.76 1on8B1 GLY 215 HA3 0.02 -0.10 0.23 -0.51 4.01 3.65 1on8B1 ALA 216 H 0.05 0.23 -0.90 -0.55 8.40 7.24 1on8B1 ALA 216 HA 0.06 0.11 0.58 -0.75 4.34 4.34 1on8B1 ALA 216 HB3 0.19 -0.03 0.05 -0.04 1.41 1.58 1on8B1 SER 217 H -0.04 0.56 0.27 -0.55 8.46 8.70 1on8B1 SER 217 HA -0.03 0.16 0.84 -0.75 4.49 4.71 1on8B1 SER 217 HB2 0.12 0.03 -0.18 -0.04 3.95 3.88 1on8B1 SER 217 HB3 0.06 0.02 -0.40 -0.04 3.93 3.56 1on8B1 PHE 218 H 0.20 0.67 0.35 -0.55 8.34 9.00 1on8B1 PHE 218 HA -0.31 0.36 1.08 -0.75 4.62 4.99 1on8B1 PHE 218 HB2 -0.01 0.04 0.23 -0.04 3.15 3.37 1on8B1 PHE 218 HB3 -0.43 0.01 0.04 -0.04 3.06 2.64 1on8B1 PHE 218 HD2 -0.30 0.03 -0.14 -0.04 7.28 6.84 1on8B1 PHE 218 HE2 -0.85 -0.02 -0.13 -0.04 7.38 6.34 1on8B1 PHE 218 HZ -0.59 -0.02 -0.13 -0.04 7.32 6.54 1on8B1 PHE 219 H -0.48 0.53 0.38 -0.55 8.34 8.22 1on8B1 PHE 219 HA 0.44 0.31 0.66 -0.75 4.62 5.28 1on8B1 PHE 219 HB2 0.24 0.04 0.04 -0.04 3.15 3.42 1on8B1 PHE 219 HB3 0.11 -0.03 -0.15 -0.04 3.06 2.96 1on8B1 PHE 219 HD2 0.13 0.10 -0.28 -0.04 7.28 7.19 1on8B1 PHE 219 HE2 0.02 -0.03 -0.13 -0.04 7.38 7.20 1on8B1 PHE 219 HZ -0.02 0.01 -0.10 -0.04 7.32 7.17 1on8B1 ASN 220 H 0.84 0.31 0.18 -0.55 8.53 9.31 1on8B1 ASN 220 HA 0.44 0.29 0.67 -0.75 4.76 5.41 1on8B1 ASN 220 HB2 0.44 0.52 0.31 -0.04 2.88 4.10 1on8B1 ASN 220 HB3 -0.01 -0.15 0.12 -0.04 2.79 2.71 1on8B1 ASN 220 HD21 0.11 -0.05 0.04 -0.04 7.03 7.08 1on8B1 ASN 220 HD22 0.15 0.16 -0.01 -0.04 7.74 7.99 1on8B1 SER 221 H 0.10 0.71 0.28 -0.55 8.46 9.00 1on8B1 SER 221 HA 0.06 0.06 0.41 -0.75 4.49 4.27 1on8B1 SER 221 HB2 0.04 -0.04 0.02 -0.04 3.95 3.93 1on8B1 SER 221 HB3 -0.03 0.04 -0.10 -0.04 3.93 3.80 1on8B1 LYS 222 H 0.05 0.17 -0.22 -0.55 8.42 7.86 1on8B1 LYS 222 HA 0.04 0.08 0.43 -0.75 4.32 4.11 1on8B1 LYS 222 HB2 -0.15 0.05 0.03 -0.04 1.87 1.76 1on8B1 LYS 222 HB3 -0.08 0.01 0.08 -0.04 1.79 1.76 1on8B1 LYS 222 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 1on8B1 LYS 222 HG3 0.02 0.00 0.03 -0.04 1.46 1.47 1on8B1 LYS 222 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 1on8B1 LYS 222 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 1on8B1 LYS 222 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1on8B1 LYS 222 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1on8B1 TYR 223 H 0.22 0.50 -0.64 -0.55 8.29 7.82 1on8B1 TYR 223 HA 0.08 0.10 0.54 -0.75 4.56 4.52 1on8B1 TYR 223 HB2 0.32 0.30 0.03 -0.04 3.06 3.67 1on8B1 TYR 223 HB3 0.03 -0.06 -0.01 -0.04 2.98 2.91 1on8B1 TYR 223 HD2 0.15 -0.03 0.00 -0.04 7.15 7.23 1on8B1 TYR 223 HE2 -0.14 0.04 -0.04 -0.04 6.85 6.68 1on8B1 LEU 224 H 0.25 0.50 -0.21 -0.55 8.37 8.37 1on8B1 LEU 224 HA 0.22 0.10 0.54 -0.75 4.35 4.46 1on8B1 LEU 224 HB2 0.15 0.08 0.02 -0.04 1.64 1.84 1on8B1 LEU 224 HB3 0.13 0.11 -0.25 -0.04 1.64 1.59 1on8B1 LEU 224 HG 0.37 -0.01 0.01 -0.04 1.64 1.96 1on8B1 LEU 224 HD13 0.15 0.03 -0.02 -0.04 0.93 1.06 1on8B1 LEU 224 HD23 0.28 -0.02 -0.06 -0.04 0.89 1.04 1on8B1 GLU 225 H 0.14 0.21 -0.21 -0.55 8.60 8.20 1on8B1 GLU 225 HA 0.09 0.08 0.52 -0.75 4.29 4.22 1on8B1 GLU 225 HB2 0.07 0.12 0.05 -0.04 2.09 2.29 1on8B1 GLU 225 HB3 0.06 -0.00 0.04 -0.04 1.99 2.04 1on8B1 GLU 225 HG2 0.05 -0.03 -0.03 -0.04 2.34 2.29 1on8B1 GLU 225 HG3 0.07 0.05 0.05 -0.04 2.34 2.47 1on8B1 LEU 226 H 0.16 0.29 -0.22 -0.55 8.37 8.05 1on8B1 LEU 226 HA 0.12 0.06 0.32 -0.75 4.35 4.10 1on8B1 LEU 226 HB2 0.12 0.11 0.12 -0.04 1.64 1.95 1on8B1 LEU 226 HB3 0.27 0.05 0.03 -0.04 1.64 1.95 1on8B1 LEU 226 HG 0.20 -0.00 -0.08 -0.04 1.64 1.72 1on8B1 LEU 226 HD13 0.16 -0.00 0.02 -0.04 0.93 1.06 1on8B1 LEU 226 HD23 0.29 0.00 -0.06 -0.04 0.89 1.08 1on8B1 PHE 227 H 0.31 0.14 -0.77 -0.55 8.34 7.47 1on8B1 PHE 227 HA 0.09 0.05 0.44 -0.75 4.62 4.44 1on8B1 PHE 227 HB2 0.07 0.09 0.10 -0.04 3.15 3.37 1on8B1 PHE 227 HB3 0.09 0.20 0.12 -0.04 3.06 3.43 1on8B1 PHE 227 HD2 0.06 0.12 -0.09 -0.04 7.28 7.33 1on8B1 PHE 227 HE2 0.06 -0.05 -0.10 -0.04 7.38 7.24 1on8B1 PHE 227 HZ 0.11 -0.10 -0.08 -0.04 7.32 7.20 1on8B1 GLN 228 H 0.19 0.33 -0.24 -0.55 8.47 8.20 1on8B1 GLN 228 HA 0.01 -0.03 0.37 -0.75 4.36 3.96 1on8B1 GLN 228 HB2 0.06 0.18 0.13 -0.04 2.15 2.47 1on8B1 GLN 228 HB3 0.01 -0.08 0.07 -0.04 2.02 1.97 1on8B1 GLN 228 HG2 0.13 0.45 0.25 -0.04 2.40 3.19 1on8B1 GLN 228 HG3 0.03 -0.13 0.10 -0.04 2.39 2.35 1on8B1 GLN 228 HE21 0.19 -0.15 -0.18 -0.04 6.97 6.79 1on8B1 GLN 228 HE22 0.24 0.48 0.17 -0.04 7.69 8.54 1on8B1 LYS 229 H 0.05 0.24 -0.66 -0.55 8.42 7.50 1on8B1 LYS 229 HA 0.02 0.08 0.57 -0.75 4.32 4.23 1on8B1 LYS 229 HB2 0.05 0.12 0.02 -0.04 1.87 2.02 1on8B1 LYS 229 HB3 0.03 -0.07 0.14 -0.04 1.79 1.85 1on8B1 LYS 229 HG2 0.03 -0.05 -0.07 -0.04 1.46 1.32 1on8B1 LYS 229 HG3 0.05 0.21 -0.02 -0.04 1.46 1.66 1on8B1 LYS 229 HD2 0.06 0.02 -0.03 -0.04 1.69 1.69 1on8B1 LYS 229 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 1on8B1 LYS 229 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.91 1on8B1 LYS 229 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1on8B1 GLN 230 H -0.16 0.42 -0.57 -0.55 8.47 7.61 1on8B1 GLN 230 HA -0.07 0.15 0.63 -0.75 4.36 4.32 1on8B1 GLN 230 HB2 -0.62 0.05 0.05 -0.04 2.15 1.59 1on8B1 GLN 230 HB3 -0.27 -0.08 0.03 -0.04 2.02 1.66 1on8B1 GLN 230 HG2 -0.06 0.09 0.13 -0.04 2.40 2.52 1on8B1 GLN 230 HG3 0.02 -0.13 0.02 -0.04 2.39 2.26 1on8B1 GLN 230 HE21 0.12 -0.04 -0.05 -0.04 6.97 6.96 1on8B1 GLN 230 HE22 0.08 0.32 -0.10 -0.04 7.69 7.95 1on8B1 PRO 231 HA -0.13 0.02 0.43 -0.51 4.44 4.26 1on8B1 PRO 231 HB2 -0.29 -0.12 0.13 -0.04 2.28 1.96 1on8B1 PRO 231 HB3 -0.18 0.03 0.13 -0.04 2.02 1.97 1on8B1 PRO 231 HG2 -0.29 0.15 0.11 -0.04 2.03 1.95 1on8B1 PRO 231 HG3 -0.11 0.08 0.13 -0.04 2.03 2.09 1on8B1 PRO 231 HD2 -0.20 0.06 0.18 -0.04 3.68 3.68 1on8B1 PRO 231 HD3 -0.05 0.24 0.24 -0.04 3.65 4.04 1on8B1 ALA 232 H -0.08 0.18 0.21 -0.55 8.40 8.16 1on8B1 ALA 232 HA 0.04 0.13 0.41 -0.75 4.34 4.15 1on8B1 ALA 232 HB3 -0.02 0.01 0.12 -0.04 1.41 1.49 1on8B1 ALA 233 H -0.11 0.11 -0.31 -0.55 8.40 7.54 1on8B1 ALA 233 HA -0.07 -0.01 0.32 -0.75 4.34 3.82 1on8B1 ALA 233 HB3 -0.13 0.03 0.03 -0.04 1.41 1.31 1on8B1 VAL 234 H -0.26 0.70 -0.25 -0.55 8.24 7.88 1on8B1 VAL 234 HA -0.17 -0.01 0.39 -0.75 4.13 3.58 1on8B1 VAL 234 HB -0.48 0.13 -0.02 -0.04 2.12 1.71 1on8B1 VAL 234 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.74 1on8B1 VAL 234 HG23 -0.32 0.00 0.03 -0.04 0.95 0.62 1on8B1 HIS 235 H -0.38 0.38 -0.13 -0.55 8.41 7.74 1on8B1 HIS 235 HA -0.03 -0.04 0.35 -0.75 4.63 4.16 1on8B1 HIS 235 HB2 -0.08 0.14 0.17 -0.04 3.26 3.45 1on8B1 HIS 235 HB3 -0.05 -0.09 -0.00 -0.04 3.20 3.01 1on8B1 HIS 235 HD2 -0.12 -0.09 0.03 -0.04 6.97 6.74 1on8B1 HIS 235 HE1 -0.89 0.10 -0.12 -0.04 7.75 6.81 1on8B1 ALA 236 H 0.02 0.54 -0.13 -0.55 8.40 8.29 1on8B1 ALA 236 HA 0.03 -0.02 0.34 -0.75 4.34 3.93 1on8B1 ALA 236 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 1on8B1 LEU 237 H -0.02 0.66 -0.16 -0.55 8.37 8.30 1on8B1 LEU 237 HA 0.02 -0.03 0.35 -0.75 4.35 3.94 1on8B1 LEU 237 HB2 -0.07 0.03 0.11 -0.04 1.64 1.67 1on8B1 LEU 237 HB3 -0.05 0.22 0.19 -0.04 1.64 1.96 1on8B1 LEU 237 HG -0.02 -0.03 -0.29 -0.04 1.64 1.25 1on8B1 LEU 237 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.84 1on8B1 LEU 237 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.66 1on8B1 ILE 238 H 0.04 0.55 -0.10 -0.55 8.25 8.19 1on8B1 ILE 238 HA 0.03 0.13 0.43 -0.75 4.18 4.02 1on8B1 ILE 238 HB 0.13 0.12 0.13 -0.04 1.89 2.22 1on8B1 ILE 238 HG12 0.10 0.42 0.09 -0.04 1.49 2.06 1on8B1 ILE 238 HG13 0.32 -0.02 -0.05 -0.04 1.21 1.42 1on8B1 ILE 238 HG23 0.07 -0.07 -0.13 -0.04 0.93 0.76 1on8B1 ILE 238 HD13 0.07 -0.06 -0.21 -0.04 0.88 0.64 1on8B1 ASP 239 H 0.05 0.64 -0.04 -0.55 8.40 8.50 1on8B1 ASP 239 HA 0.01 -0.13 0.43 -0.75 4.63 4.19 1on8B1 ASP 239 HB2 0.02 0.14 0.15 -0.04 2.71 2.98 1on8B1 ASP 239 HB3 0.01 -0.04 0.00 -0.04 2.70 2.63 1on8B1 GLU 240 H 0.02 0.88 -0.01 -0.55 8.60 8.95 1on8B1 GLU 240 HA 0.00 -0.03 0.38 -0.75 4.29 3.90 1on8B1 GLU 240 HB2 0.02 -0.00 0.05 -0.04 2.09 2.12 1on8B1 GLU 240 HB3 0.04 0.11 0.18 -0.04 1.99 2.28 1on8B1 GLU 240 HG2 0.02 0.01 -0.27 -0.04 2.34 2.05 1on8B1 GLU 240 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.26 1on8B1 THR 241 H 0.03 0.50 -0.10 -0.55 8.28 8.15 1on8B1 THR 241 HA -0.01 0.16 0.77 -0.75 4.39 4.55 1on8B1 THR 241 HB 0.00 -0.09 -0.00 -0.04 4.32 4.19 1on8B1 THR 241 HG23 0.09 0.00 -0.05 -0.04 1.22 1.22 1on8B1 GLN 242 H 0.00 0.48 -0.10 -0.55 8.47 8.31 1on8B1 GLN 242 HA -0.01 -0.11 0.41 -0.75 4.36 3.89 1on8B1 GLN 242 HB2 -0.03 0.12 -0.04 -0.04 2.15 2.16 1on8B1 GLN 242 HB3 -0.03 0.17 0.15 -0.04 2.02 2.27 1on8B1 GLN 242 HG2 -0.08 0.02 0.10 -0.04 2.40 2.41 1on8B1 GLN 242 HG3 -0.05 -0.10 0.19 -0.04 2.39 2.39 1on8B1 GLN 242 HE21 -0.10 0.19 0.15 -0.04 6.97 7.17 1on8B1 GLN 242 HE22 -0.16 0.01 0.04 -0.04 7.69 7.54 1on8B1 ASN 243 H -0.00 0.54 0.11 -0.55 8.53 8.63 1on8B1 ASN 243 HA -0.01 -0.04 0.47 -0.75 4.76 4.43 1on8B1 ASN 243 HB2 -0.01 0.29 -0.26 -0.04 2.88 2.86 1on8B1 ASN 243 HB3 -0.03 0.04 -0.31 -0.04 2.79 2.45 1on8B1 ASN 243 HD21 -0.48 -0.04 -0.01 -0.04 7.03 6.45 1on8B1 ASN 243 HD22 0.05 0.10 0.00 -0.04 7.74 7.85 1on8B1 CYS 244 H -0.06 0.13 0.10 -0.55 8.50 8.12 1on8B1 CYS 244 HA -0.07 -0.04 0.33 -0.75 4.58 4.05 1on8B1 CYS 244 HB2 -0.02 0.37 0.21 -0.04 2.97 3.49 1on8B1 CYS 244 HB3 -0.06 -0.01 0.08 -0.04 2.97 2.94 1on8B1 ASP 245 H -0.02 0.12 -0.39 -0.55 8.40 7.56 1on8B1 ASP 245 HA -0.00 0.18 0.36 -0.75 4.63 4.41 1on8B1 ASP 245 HB2 -0.13 0.12 -0.09 -0.04 2.71 2.58 1on8B1 ASP 245 HB3 -0.02 0.02 -0.09 -0.04 2.70 2.57 1on8B1 ASP 246 H -0.04 0.04 -0.19 -0.55 8.40 7.66 1on8B1 ASP 246 HA -0.10 0.17 0.37 -0.75 4.63 4.31 1on8B1 ASP 246 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.67 1on8B1 ASP 246 HB3 -0.03 0.02 0.06 -0.04 2.70 2.71 1on8B1 ILE 247 H -0.02 0.03 -0.44 -0.55 8.25 7.27 1on8B1 ILE 247 HA 0.09 0.08 0.43 -0.75 4.18 4.03 1on8B1 ILE 247 HB -0.03 0.11 0.05 -0.04 1.89 1.99 1on8B1 ILE 247 HG12 0.14 0.04 -0.07 -0.04 1.49 1.55 1on8B1 ILE 247 HG13 -0.01 -0.21 -0.04 -0.04 1.21 0.91 1on8B1 ILE 247 HG23 0.11 0.03 -0.11 -0.04 0.93 0.91 1on8B1 ILE 247 HD13 -0.13 0.02 0.00 -0.04 0.88 0.73 1on8B1 ALA 248 H -0.00 0.49 -0.14 -0.55 8.40 8.20 1on8B1 ALA 248 HA 0.01 0.07 0.43 -0.75 4.34 4.10 1on8B1 ALA 248 HB3 0.13 0.04 0.09 -0.04 1.41 1.63 1on8B1 MET 249 H -0.06 0.41 -0.18 -0.55 8.47 8.09 1on8B1 MET 249 HA -0.07 0.09 0.40 -0.75 4.52 4.18 1on8B1 MET 249 HB2 -0.20 0.00 0.13 -0.04 2.15 2.04 1on8B1 MET 249 HB3 -0.36 0.03 -0.04 -0.04 2.03 1.62 1on8B1 MET 249 HG2 -0.37 0.09 -0.00 -0.04 2.63 2.32 1on8B1 MET 249 HG3 -0.42 -0.06 -0.07 -0.04 2.56 1.98 1on8B1 MET 249 HE3 -0.53 -0.00 -0.12 -0.04 2.10 1.40 1on8B1 ASN 250 H -0.01 0.34 -0.23 -0.55 8.53 8.09 1on8B1 ASN 250 HA -0.11 0.06 0.46 -0.75 4.76 4.42 1on8B1 ASN 250 HB2 0.06 0.06 0.18 -0.04 2.88 3.13 1on8B1 ASN 250 HB3 -0.04 0.05 0.05 -0.04 2.79 2.81 1on8B1 ASN 250 HD21 -0.00 0.14 -0.13 -0.04 7.03 6.99 1on8B1 ASN 250 HD22 0.01 0.27 0.00 -0.04 7.74 7.98 1on8B1 PHE 251 H 0.24 0.38 -0.29 -0.55 8.34 8.12 1on8B1 PHE 251 HA -0.20 -0.02 0.44 -0.75 4.62 4.09 1on8B1 PHE 251 HB2 -0.05 0.10 0.24 -0.04 3.15 3.40 1on8B1 PHE 251 HB3 -0.30 0.04 -0.03 -0.04 3.06 2.73 1on8B1 PHE 251 HD2 -0.23 0.14 0.02 -0.04 7.28 7.17 1on8B1 PHE 251 HE2 -0.10 0.04 -0.04 -0.04 7.38 7.24 1on8B1 PHE 251 HZ -0.20 0.01 0.03 -0.04 7.32 7.13 1on8B1 LEU 252 H 0.07 0.51 -0.10 -0.55 8.37 8.31 1on8B1 LEU 252 HA 0.00 0.04 0.38 -0.75 4.35 4.02 1on8B1 LEU 252 HB2 0.15 0.04 0.12 -0.04 1.64 1.90 1on8B1 LEU 252 HB3 -0.03 0.08 0.21 -0.04 1.64 1.87 1on8B1 LEU 252 HG 0.16 0.02 -0.06 -0.04 1.64 1.71 1on8B1 LEU 252 HD13 0.29 -0.02 -0.17 -0.04 0.93 1.00 1on8B1 LEU 252 HD23 0.09 -0.02 -0.30 -0.04 0.89 0.62 1on8B1 VAL 253 H -0.19 0.61 0.02 -0.55 8.24 8.13 1on8B1 VAL 253 HA -0.25 0.02 0.42 -0.75 4.13 3.57 1on8B1 VAL 253 HB -0.24 -0.02 0.18 -0.04 2.12 1.99 1on8B1 VAL 253 HG13 -0.19 -0.00 0.04 -0.04 0.97 0.77 1on8B1 VAL 253 HG23 -0.94 0.02 0.05 -0.04 0.95 0.04 1on8B1 THR 254 H -0.14 0.43 -0.17 -0.55 8.28 7.85 1on8B1 THR 254 HA -0.07 0.14 0.38 -0.75 4.39 4.09 1on8B1 THR 254 HB -0.16 -0.16 0.16 -0.04 4.32 4.12 1on8B1 THR 254 HG23 -0.30 0.02 0.00 -0.04 1.22 0.90 1on8B1 ARG 255 H -0.13 0.47 -0.16 -0.55 8.46 8.09 1on8B1 ARG 255 HA -0.10 0.02 0.39 -0.75 4.34 3.90 1on8B1 ARG 255 HB2 -0.09 0.13 0.16 -0.04 1.90 2.06 1on8B1 ARG 255 HB3 -0.07 -0.05 0.01 -0.04 1.80 1.65 1on8B1 ARG 255 HG2 -0.21 -0.04 0.03 -0.04 1.67 1.40 1on8B1 ARG 255 HG3 -0.32 0.14 0.09 -0.04 1.67 1.55 1on8B1 ARG 255 HD2 -1.06 -0.07 -0.04 -0.04 3.22 2.00 1on8B1 ARG 255 HD3 -0.43 -0.02 -0.03 -0.04 3.22 2.70 1on8B1 HIS 256 H 0.11 0.36 -0.27 -0.55 8.41 8.07 1on8B1 HIS 256 HA 0.04 0.02 0.45 -0.75 4.63 4.39 1on8B1 HIS 256 HB2 0.14 0.00 0.08 -0.04 3.26 3.44 1on8B1 HIS 256 HB3 0.17 0.08 0.19 -0.04 3.20 3.60 1on8B1 HIS 256 HD2 0.12 -0.02 -0.01 -0.04 6.97 7.01 1on8B1 HIS 256 HE1 0.04 -0.05 -0.05 -0.04 7.75 7.64 1on8B1 THR 257 H 0.17 0.60 0.07 -0.55 8.28 8.58 1on8B1 THR 257 HA 0.15 0.09 0.64 -0.75 4.39 4.51 1on8B1 THR 257 HB 0.11 -0.08 0.06 -0.04 4.32 4.36 1on8B1 THR 257 HG23 0.28 0.05 0.07 -0.04 1.22 1.58 1on8B1 GLY 258 H 0.00 0.60 -0.11 -0.55 8.43 8.38 1on8B1 GLY 258 HA2 -0.04 0.07 0.32 -0.51 4.01 3.84 1on8B1 GLY 258 HA3 -0.02 -0.00 0.45 -0.51 4.01 3.93 1on8B1 LYS 259 H 0.00 -0.00 -0.42 -0.55 8.42 7.45 1on8B1 LYS 259 HA -0.03 0.14 0.76 -0.75 4.32 4.45 1on8B1 LYS 259 HB2 0.01 0.06 -0.12 -0.04 1.87 1.79 1on8B1 LYS 259 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.81 1on8B1 LYS 259 HG2 0.02 -0.03 -0.11 -0.04 1.46 1.30 1on8B1 LYS 259 HG3 0.03 0.17 -0.26 -0.04 1.46 1.36 1on8B1 LYS 259 HD2 0.06 0.00 -0.10 -0.04 1.69 1.62 1on8B1 LYS 259 HD3 0.05 -0.04 -0.05 -0.04 1.68 1.61 1on8B1 LYS 259 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 1on8B1 LYS 259 HE3 0.05 0.08 -0.01 -0.04 2.99 3.07 1on8B1 PRO 260 HA -0.09 0.01 0.53 -0.51 4.44 4.38 1on8B1 PRO 260 HB2 -0.04 0.05 0.00 -0.04 2.28 2.25 1on8B1 PRO 260 HB3 -0.09 0.10 0.04 -0.04 2.02 2.02 1on8B1 PRO 260 HG2 -0.07 -0.04 0.06 -0.04 2.03 1.94 1on8B1 PRO 260 HG3 -0.08 0.10 -0.02 -0.04 2.03 1.99 1on8B1 PRO 260 HD2 -0.04 0.07 0.15 -0.04 3.68 3.83 1on8B1 PRO 260 HD3 -0.04 0.14 0.16 -0.04 3.65 3.86 1on8B1 SER 261 H -0.09 0.11 0.25 -0.55 8.46 8.18 1on8B1 SER 261 HA -0.07 0.10 0.32 -0.75 4.49 4.08 1on8B1 SER 261 HB2 -0.09 -0.10 0.19 -0.04 3.95 3.90 1on8B1 SER 261 HB3 -0.13 0.13 0.28 -0.04 3.93 4.18 1on8B1 GLY 262 H 0.05 0.11 -0.18 -0.55 8.43 7.87 1on8B1 GLY 262 HA2 0.05 0.11 1.01 -0.51 4.01 4.67 1on8B1 GLY 262 HA3 0.08 -0.05 0.25 -0.51 4.01 3.77 1on8B1 ILE 263 H 0.05 0.75 0.25 -0.55 8.25 8.75 1on8B1 ILE 263 HA 0.15 0.13 0.85 -0.75 4.18 4.56 1on8B1 ILE 263 HB -0.09 -0.02 0.00 -0.04 1.89 1.74 1on8B1 ILE 263 HG12 -0.18 0.05 -0.18 -0.04 1.49 1.14 1on8B1 ILE 263 HG13 -0.12 -0.03 -0.33 -0.04 1.21 0.70 1on8B1 ILE 263 HG23 -0.14 0.01 -0.18 -0.04 0.93 0.57 1on8B1 ILE 263 HD13 -0.84 0.01 -0.12 -0.04 0.88 -0.11 1on8B1 PHE 264 H 0.16 0.23 0.09 -0.55 8.34 8.27 1on8B1 PHE 264 HA -0.21 0.23 0.74 -0.75 4.62 4.63 1on8B1 PHE 264 HB2 -0.90 -0.05 -0.01 -0.04 3.15 2.15 1on8B1 PHE 264 HB3 -0.53 0.15 0.17 -0.04 3.06 2.80 1on8B1 PHE 264 HD2 -0.16 0.13 -0.03 -0.04 7.28 7.19 1on8B1 PHE 264 HE2 -0.01 0.09 -0.09 -0.04 7.38 7.33 1on8B1 PHE 264 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.21 1on8B1 VAL 265 H -0.21 0.50 0.17 -0.55 8.24 8.16 1on8B1 VAL 265 HA -0.26 0.20 0.93 -0.75 4.13 4.25 1on8B1 VAL 265 HB -0.34 -0.07 -0.05 -0.04 2.12 1.62 1on8B1 VAL 265 HG13 0.26 0.00 -0.26 -0.04 0.97 0.93 1on8B1 VAL 265 HG23 -0.16 0.01 -0.19 -0.04 0.95 0.57 1on8B1 LYS 266 H -0.35 0.45 0.10 -0.55 8.42 8.06 1on8B1 LYS 266 HA -0.33 0.11 0.49 -0.75 4.32 3.84 1on8B1 LYS 266 HB2 -0.25 -0.03 -0.00 -0.04 1.87 1.54 1on8B1 LYS 266 HB3 -0.06 -0.03 0.08 -0.04 1.79 1.74 1on8B1 LYS 266 HG2 0.03 0.10 -0.31 -0.04 1.46 1.25 1on8B1 LYS 266 HG3 0.09 -0.00 -0.01 -0.04 1.46 1.49 1on8B1 LYS 266 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 1on8B1 LYS 266 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 1on8B1 LYS 266 HE2 0.02 0.05 -0.04 -0.04 2.99 2.98 1on8B1 LYS 266 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.95 1on8B1 PRO 267 HA 0.10 -0.05 0.41 -0.51 4.44 4.39 1on8B1 PRO 267 HB2 -0.10 -0.12 -0.04 -0.04 2.28 1.98 1on8B1 PRO 267 HB3 -0.15 0.03 0.12 -0.04 2.02 1.98 1on8B1 PRO 267 HG2 0.09 0.01 0.14 -0.04 2.03 2.23 1on8B1 PRO 267 HG3 0.17 0.07 0.14 -0.04 2.03 2.37 1on8B1 PRO 267 HD2 0.22 0.04 0.25 -0.04 3.68 4.15 1on8B1 PRO 267 HD3 0.41 0.29 0.40 -0.04 3.65 4.71 1on8B1 ILE 268 H 0.07 0.05 0.17 -0.55 8.25 8.00 1on8B1 ILE 268 HA 0.03 0.21 0.62 -0.75 4.18 4.28 1on8B1 ILE 268 HB 0.17 -0.02 0.10 -0.04 1.89 2.11 1on8B1 ILE 268 HG12 0.01 0.03 -0.07 -0.04 1.49 1.41 1on8B1 ILE 268 HG13 -0.06 -0.03 0.07 -0.04 1.21 1.15 1on8B1 ILE 268 HG23 0.18 -0.04 -0.19 -0.04 0.93 0.84 1on8B1 ILE 268 HD13 0.02 0.03 0.02 -0.04 0.88 0.91 1on8B1 ASN 269 H -0.01 -0.02 -0.14 -0.55 8.53 7.82 1on8B1 ASN 269 HA -0.01 0.20 0.56 -0.75 4.76 4.76 1on8B1 ASN 269 HB2 0.02 0.17 -0.10 -0.04 2.88 2.92 1on8B1 ASN 269 HB3 0.03 -0.16 0.09 -0.04 2.79 2.71 1on8B1 ASN 269 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.97 1on8B1 ASN 269 HD22 0.02 -0.08 0.02 -0.04 7.74 7.66 1on8B1 MET 270 H -0.03 0.39 0.09 -0.55 8.47 8.36 1on8B1 MET 270 HA -0.09 0.24 1.02 -0.75 4.52 4.94 1on8B1 MET 270 HB2 -0.23 -0.07 0.01 -0.04 2.15 1.83 1on8B1 MET 270 HB3 -0.06 0.05 0.06 -0.04 2.03 2.04 1on8B1 MET 270 HG2 -0.01 -0.02 -0.28 -0.04 2.63 2.28 1on8B1 MET 270 HG3 -0.05 0.02 -0.11 -0.04 2.56 2.39 1on8B1 MET 270 HE3 0.11 0.04 -0.04 -0.04 2.10 2.17 1on8B1 VAL 271 H -0.04 0.66 0.34 -0.55 8.24 8.65 1on8B1 VAL 271 HA 0.00 0.19 0.93 -0.75 4.13 4.50 1on8B1 VAL 271 HB -0.03 -0.02 -0.02 -0.04 2.12 2.01 1on8B1 VAL 271 HG13 0.01 0.03 -0.04 -0.04 0.97 0.92 1on8B1 VAL 271 HG23 -0.02 0.01 -0.29 -0.04 0.95 0.61 1on8B1 ASN 272 H 0.03 0.23 0.19 -0.55 8.53 8.44 1on8B1 ASN 272 HA 0.05 0.21 1.09 -0.75 4.76 5.35 1on8B1 ASN 272 HB2 0.06 0.03 0.03 -0.04 2.88 2.96 1on8B1 ASN 272 HB3 0.08 0.03 0.18 -0.04 2.79 3.04 1on8B1 ASN 272 HD21 0.11 -0.05 -0.04 -0.04 7.03 7.01 1on8B1 ASN 272 HD22 0.06 0.03 -0.04 -0.04 7.74 7.74 1on8B1 LEU 273 H 0.06 0.95 0.36 -0.55 8.37 9.18 1on8B1 LEU 273 HA 0.04 0.13 0.82 -0.75 4.35 4.59 1on8B1 LEU 273 HB2 0.05 0.04 -0.01 -0.04 1.64 1.68 1on8B1 LEU 273 HB3 0.04 0.06 0.14 -0.04 1.64 1.83 1on8B1 LEU 273 HG 0.02 -0.04 -0.25 -0.04 1.64 1.32 1on8B1 LEU 273 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 1on8B1 LEU 273 HD23 0.01 0.03 -0.10 -0.04 0.89 0.79 1on8B1 GLU 274 H 0.09 0.06 -0.16 -0.55 8.60 8.05 1on8B1 GLU 274 HA 0.09 0.02 0.26 -0.75 4.29 3.91 1on8B1 GLU 274 HB2 0.18 -0.06 0.06 -0.04 2.09 2.22 1on8B1 GLU 274 HB3 0.18 -0.04 0.02 -0.04 1.99 2.10 1on8B1 GLU 274 HG2 0.18 0.20 -0.23 -0.04 2.34 2.46 1on8B1 GLU 274 HG3 0.16 -0.08 -0.08 -0.04 2.34 2.30 1on8B1 LYS 275 H 0.08 0.02 -0.31 -0.55 8.42 7.66 1on8B1 LYS 275 HA 0.02 0.10 0.42 -0.75 4.32 4.11 1on8B1 GLU 276 H 0.03 0.08 -0.11 -0.55 8.60 8.05 1on8B1 GLU 276 HA 0.01 -0.03 0.43 -0.75 4.29 3.96 1on8B1 GLU 276 HB2 0.03 0.06 0.22 -0.04 2.09 2.36 1on8B1 GLU 276 HB3 0.02 -0.02 0.08 -0.04 1.99 2.03 1on8B1 GLU 276 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 1on8B1 GLU 276 HG3 0.02 -0.07 0.06 -0.04 2.34 2.31 1on8B1 THR 277 H 0.01 0.24 0.31 -0.55 8.28 8.29 1on8B1 THR 277 HA 0.01 -0.02 0.26 -0.75 4.39 3.89 1on8B1 THR 277 HB 0.02 0.20 -0.18 -0.04 4.32 4.32 1on8B1 THR 277 HG23 0.00 0.05 0.05 -0.04 1.22 1.29 1on8B1 SER 281 HA -0.01 0.05 0.34 -0.75 4.49 4.11 1on8B1 SER 281 HB2 -0.10 -0.02 0.10 -0.04 3.95 3.89 1on8B1 SER 281 HB3 -0.05 -0.01 0.07 -0.04 3.93 3.90 1on8B1 GLY 282 H 0.04 0.21 0.04 -0.55 8.43 8.17 1on8B1 GLY 282 HA2 0.06 -0.08 0.37 -0.51 4.01 3.84 1on8B1 GLY 282 HA3 0.13 0.19 0.87 -0.51 4.01 4.68 1on8B1 MET 283 H -0.00 0.10 0.16 -0.55 8.47 8.18 1on8B1 MET 283 HA -0.04 0.22 0.67 -0.75 4.52 4.62 1on8B1 MET 283 HB2 0.01 0.01 0.15 -0.04 2.15 2.28 1on8B1 MET 283 HB3 -0.03 -0.05 0.13 -0.04 2.03 2.03 1on8B1 MET 283 HG2 0.03 0.03 0.06 -0.04 2.63 2.72 1on8B1 MET 283 HG3 0.04 -0.01 0.01 -0.04 2.56 2.56 1on8B1 MET 283 HE3 -0.02 0.03 0.09 -0.04 2.10 2.17 1on8B1 TRP 284 H -0.11 0.07 0.06 -0.55 7.97 7.44 1on8B1 TRP 284 HA -1.47 0.09 0.37 -0.75 4.62 2.86 1on8B1 TRP 284 HB2 -0.94 0.02 0.12 -0.04 3.23 2.39 1on8B1 TRP 284 HB3 -0.80 -0.05 0.10 -0.04 3.23 2.44 1on8B1 TRP 284 HD1 -0.32 -0.10 0.03 -0.04 7.22 6.78 1on8B1 TRP 284 HE1 -0.19 0.01 -0.04 -0.04 10.20 9.94 1on8B1 TRP 284 HE3 0.10 -0.02 -0.02 -0.04 7.59 7.60 1on8B1 TRP 284 HZ2 0.11 0.01 -0.04 -0.04 7.44 7.48 1on8B1 TRP 284 HZ3 0.27 0.01 -0.03 -0.04 7.13 7.34 1on8B1 TRP 284 HH2 0.15 0.02 -0.03 -0.04 7.19 7.29 1on8B1 HIS 285 H -0.57 0.10 -0.87 -0.55 8.41 6.52 1on8B1 HIS 285 HA -0.62 0.12 0.54 -0.75 4.63 3.91 1on8B1 HIS 285 HB2 -0.34 0.13 -0.12 -0.04 3.26 2.90 1on8B1 HIS 285 HB3 -0.35 -0.00 -0.01 -0.04 3.20 2.79 1on8B1 HIS 285 HD2 -0.34 0.11 -0.13 -0.04 6.97 6.57 1on8B1 HIS 285 HE1 -0.42 -0.02 -0.05 -0.04 7.75 7.22 1on8B1 ARG 286 H -0.11 0.38 -0.11 -0.55 8.46 8.07 1on8B1 ARG 286 HA -0.01 0.02 0.43 -0.75 4.34 4.03 1on8B1 ALA 287 H 0.02 0.15 0.20 -0.55 8.40 8.22 1on8B1 ALA 287 HA 0.08 0.12 0.36 -0.75 4.34 4.13 1on8B1 ALA 287 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1on8B1 GLU 288 H 0.04 0.10 -0.23 -0.55 8.60 7.96 1on8B1 GLU 288 HA 0.07 0.16 0.77 -0.75 4.29 4.53 1on8B1 GLU 288 HB2 -0.01 0.02 0.10 -0.04 2.09 2.17 1on8B1 GLU 288 HB3 0.00 0.03 0.06 -0.04 1.99 2.04 1on8B1 GLU 288 HG2 -0.01 0.06 0.00 -0.04 2.34 2.35 1on8B1 GLU 288 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 1on8B1 HIS 289 H 0.14 0.71 -0.30 -0.55 8.41 8.42 1on8B1 HIS 289 HA -0.06 0.07 0.34 -0.75 4.63 4.23 1on8B1 HIS 289 HB2 -0.07 0.11 0.08 -0.04 3.26 3.34 1on8B1 HIS 289 HB3 -0.10 0.11 0.11 -0.04 3.20 3.27 1on8B1 HIS 289 HD2 -0.09 0.08 -0.09 -0.04 6.97 6.83 1on8B1 HIS 289 HE1 -0.37 -0.01 -0.05 -0.04 7.75 7.27 1on8B1 PHE 290 H 0.23 0.27 -0.00 -0.55 8.34 8.29 1on8B1 PHE 290 HA -0.13 0.03 0.46 -0.75 4.62 4.23 1on8B1 PHE 290 HB2 0.15 0.04 0.13 -0.04 3.15 3.43 1on8B1 PHE 290 HB3 0.15 0.05 -0.01 -0.04 3.06 3.21 1on8B1 PHE 290 HD2 0.30 0.03 0.02 -0.04 7.28 7.58 1on8B1 PHE 290 HE2 0.44 0.03 -0.01 -0.04 7.38 7.79 1on8B1 PHE 290 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.27 1on8B1 LEU 291 H 0.19 0.19 -0.15 -0.55 8.37 8.06 1on8B1 LEU 291 HA 0.13 0.03 0.37 -0.75 4.35 4.13 1on8B1 LEU 291 HB2 0.10 0.01 0.11 -0.04 1.64 1.82 1on8B1 LEU 291 HB3 0.04 0.09 -0.04 -0.04 1.64 1.70 1on8B1 LEU 291 HG 0.05 0.01 0.03 -0.04 1.64 1.69 1on8B1 LEU 291 HD13 0.09 -0.01 0.06 -0.04 0.93 1.03 1on8B1 LEU 291 HD23 0.05 0.01 0.02 -0.04 0.89 0.93 1on8B1 GLN 292 H -0.01 0.36 -0.60 -0.55 8.47 7.67 1on8B1 GLN 292 HA 0.02 0.02 0.45 -0.75 4.36 4.10 1on8B1 GLN 292 HB2 -0.10 0.30 0.25 -0.04 2.15 2.56 1on8B1 GLN 292 HB3 -0.08 -0.10 -0.07 -0.04 2.02 1.73 1on8B1 GLN 292 HG2 -0.06 -0.06 0.03 -0.04 2.40 2.26 1on8B1 GLN 292 HG3 -0.07 -0.01 0.04 -0.04 2.39 2.30 1on8B1 GLN 292 HE21 -0.03 0.09 0.02 -0.04 6.97 7.01 1on8B1 GLN 292 HE22 -0.07 -0.04 0.00 -0.04 7.69 7.55 1on8B1 ARG 293 H -0.18 0.45 -0.01 -0.55 8.46 8.17 1on8B1 ARG 293 HA -0.17 -0.05 0.39 -0.75 4.34 3.76 1on8B1 ARG 293 HB2 -0.38 0.20 0.20 -0.04 1.90 1.88 1on8B1 ARG 293 HB3 -0.91 -0.07 0.01 -0.04 1.80 0.79 1on8B1 ARG 293 HG2 -0.45 -0.11 0.03 -0.04 1.67 1.10 1on8B1 ARG 293 HG3 -0.78 0.21 0.05 -0.04 1.67 1.11 1on8B1 ARG 293 HD2 -0.82 0.03 -0.04 -0.04 3.22 2.36 1on8B1 ARG 293 HD3 -1.28 -0.01 -0.02 -0.04 3.22 1.87 1on8B1 SER 294 H 0.11 0.43 -0.19 -0.55 8.46 8.26 1on8B1 SER 294 HA 0.22 -0.03 0.45 -0.75 4.49 4.38 1on8B1 SER 294 HB2 0.15 0.16 0.21 -0.04 3.95 4.43 1on8B1 SER 294 HB3 0.16 0.15 0.17 -0.04 3.93 4.37 1on8B1 TYR 295 H 0.20 0.46 -0.06 -0.55 8.29 8.33 1on8B1 TYR 295 HA 0.03 -0.01 0.38 -0.75 4.56 4.20 1on8B1 TYR 295 HB2 0.01 0.01 0.18 -0.04 3.06 3.22 1on8B1 TYR 295 HB3 -0.01 0.29 0.29 -0.04 2.98 3.50 1on8B1 TYR 295 HD2 -0.01 0.03 -0.01 -0.04 7.15 7.12 1on8B1 TYR 295 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 1on8B1 CYS 296 H 0.06 0.56 -0.26 -0.55 8.50 8.31 1on8B1 CYS 296 HA -0.30 -0.01 0.39 -0.75 4.58 3.91 1on8B1 CYS 296 HB2 -0.05 0.10 0.12 -0.04 2.97 3.09 1on8B1 CYS 296 HB3 -0.11 -0.06 -0.07 -0.04 2.97 2.69 1on8B1 ILE 297 H 0.01 0.52 -0.13 -0.55 8.25 8.10 1on8B1 ILE 297 HA -0.08 -0.00 0.43 -0.75 4.18 3.77 1on8B1 ILE 297 HB 0.17 0.14 0.11 -0.04 1.89 2.27 1on8B1 ILE 297 HG12 0.20 -0.07 -0.01 -0.04 1.49 1.57 1on8B1 ILE 297 HG13 0.16 0.29 0.11 -0.04 1.21 1.73 1on8B1 ILE 297 HG23 0.15 -0.01 -0.12 -0.04 0.93 0.90 1on8B1 ILE 297 HD13 0.33 -0.04 -0.15 -0.04 0.88 0.98 1on8B1 ASN 298 H 0.02 0.49 -0.11 -0.55 8.53 8.37 1on8B1 ASN 298 HA 0.13 0.04 0.43 -0.75 4.76 4.61 1on8B1 ASN 298 HB2 -0.04 0.13 0.18 -0.04 2.88 3.10 1on8B1 ASN 298 HB3 0.01 -0.02 0.05 -0.04 2.79 2.79 1on8B1 ASN 298 HD21 0.11 0.25 0.08 -0.04 7.03 7.42 1on8B1 ASN 298 HD22 0.09 -0.05 -0.09 -0.04 7.74 7.65 1on8B1 LYS 299 H -0.30 0.65 0.01 -0.55 8.42 8.22 1on8B1 LYS 299 HA -0.18 0.01 0.44 -0.75 4.32 3.83 1on8B1 LYS 299 HB2 -0.48 0.06 0.16 -0.04 1.87 1.58 1on8B1 LYS 299 HB3 -0.27 -0.03 -0.04 -0.04 1.79 1.41 1on8B1 LYS 299 HG2 -0.68 0.02 0.03 -0.04 1.46 0.79 1on8B1 LYS 299 HG3 -0.78 -0.03 -0.02 -0.04 1.46 0.59 1on8B1 LYS 299 HD2 -0.10 -0.02 -0.00 -0.04 1.69 1.53 1on8B1 LYS 299 HD3 -0.15 -0.02 0.07 -0.04 1.68 1.53 1on8B1 LYS 299 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.98 1on8B1 LYS 299 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1on8B1 LEU 300 H -0.26 0.73 -0.12 -0.55 8.37 8.18 1on8B1 LEU 300 HA -0.23 -0.03 0.42 -0.75 4.35 3.75 1on8B1 LEU 300 HB2 -0.74 0.14 0.20 -0.04 1.64 1.20 1on8B1 LEU 300 HB3 -1.15 -0.01 -0.01 -0.04 1.64 0.44 1on8B1 LEU 300 HG -0.31 0.02 0.05 -0.04 1.64 1.36 1on8B1 LEU 300 HD13 -0.54 -0.02 -0.17 -0.04 0.93 0.16 1on8B1 LEU 300 HD23 -0.16 -0.01 0.01 -0.04 0.89 0.69 1on8B1 VAL 301 H -0.04 0.61 -0.13 -0.55 8.24 8.13 1on8B1 VAL 301 HA 0.28 0.24 0.41 -0.75 4.13 4.30 1on8B1 VAL 301 HB 0.15 0.10 0.18 -0.04 2.12 2.52 1on8B1 VAL 301 HG13 0.21 -0.03 -0.27 -0.04 0.97 0.83 1on8B1 VAL 301 HG23 0.18 0.05 0.01 -0.04 0.95 1.15 1on8B1 ASN 302 H -0.01 0.42 -0.33 -0.55 8.53 8.06 1on8B1 ASN 302 HA 0.02 0.01 0.54 -0.75 4.76 4.58 1on8B1 ASN 302 HB2 -0.01 -0.00 0.12 -0.04 2.88 2.94 1on8B1 ASN 302 HB3 -0.06 0.13 0.25 -0.04 2.79 3.07 1on8B1 ASN 302 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.87 1on8B1 ASN 302 HD22 -0.06 0.00 0.01 -0.04 7.74 7.66 1on8B1 ILE 303 H -0.11 0.64 0.07 -0.55 8.25 8.30 1on8B1 ILE 303 HA -0.14 -0.04 0.38 -0.75 4.18 3.62 1on8B1 ILE 303 HB -0.35 0.12 0.13 -0.04 1.89 1.75 1on8B1 ILE 303 HG12 -0.16 -0.09 0.02 -0.04 1.49 1.22 1on8B1 ILE 303 HG13 -0.16 0.27 0.08 -0.04 1.21 1.36 1on8B1 ILE 303 HG23 -0.46 -0.03 -0.03 -0.04 0.93 0.37 1on8B1 ILE 303 HD13 -0.19 -0.06 -0.22 -0.04 0.88 0.37 1on8B1 TYR 304 H 0.07 0.31 -0.61 -0.55 8.29 7.51 1on8B1 TYR 304 HA 0.00 0.12 0.86 -0.75 4.56 4.79 1on8B1 TYR 304 HB2 0.10 0.15 0.05 -0.04 3.06 3.32 1on8B1 TYR 304 HB3 0.06 -0.02 0.06 -0.04 2.98 3.04 1on8B1 TYR 304 HD2 0.01 0.10 -0.01 -0.04 7.15 7.20 1on8B1 TYR 304 HE2 -0.04 -0.05 -0.01 -0.04 6.85 6.71 1on8B1 ASP 305 H 0.06 0.34 -0.19 -0.55 8.40 8.06 1on8B1 ASP 305 HA 0.05 -0.05 0.43 -0.75 4.63 4.31 1on8B1 ASP 305 HB2 0.03 -0.02 -0.02 -0.04 2.71 2.66 1on8B1 ASP 305 HB3 0.05 0.12 -0.08 -0.04 2.70 2.75 1on8B1 GLY 306 H 0.11 0.49 0.06 -0.55 8.43 8.55 1on8B1 GLY 306 HA2 0.07 -0.10 0.29 -0.51 4.01 3.76 1on8B1 GLY 306 HA3 0.04 0.21 0.66 -0.51 4.01 4.41 1on8B1 MET 307 H 0.00 0.16 0.06 -0.55 8.47 8.14 1on8B1 MET 307 HA -0.14 0.15 0.83 -0.75 4.52 4.61 1on8B1 MET 307 HB2 -0.01 -0.05 0.05 -0.04 2.15 2.10 1on8B1 MET 307 HB3 -0.25 0.05 0.15 -0.04 2.03 1.94 1on8B1 MET 307 HG2 -0.65 0.01 -0.04 -0.04 2.63 1.91 1on8B1 MET 307 HG3 -1.79 -0.04 -0.08 -0.04 2.56 0.61 1on8B1 MET 307 HE3 -0.74 0.01 -0.21 -0.04 2.10 1.13 1on8B1 PRO 308 HA -0.24 0.14 0.47 -0.51 4.44 4.29 1on8B1 PRO 308 HB2 -0.35 0.03 -0.09 -0.04 2.28 1.82 1on8B1 PRO 308 HB3 -0.25 0.07 -0.01 -0.04 2.02 1.79 1on8B1 PRO 308 HG2 -1.10 -0.14 0.12 -0.04 2.03 0.87 1on8B1 PRO 308 HG3 -0.44 0.08 0.04 -0.04 2.03 1.67 1on8B1 PRO 308 HD2 -0.39 0.01 0.24 -0.04 3.68 3.51 1on8B1 PRO 308 HD3 -0.11 0.34 -0.13 -0.04 3.65 3.71 1on8B1 LEU 309 H -0.88 0.01 -0.06 -0.55 8.37 6.90 1on8B1 LEU 309 HA -0.41 0.01 0.37 -0.75 4.35 3.56 1on8B1 LEU 309 HB2 -0.81 -0.04 -0.05 -0.04 1.64 0.70 1on8B1 LEU 309 HB3 -0.36 0.05 0.00 -0.04 1.64 1.29 1on8B1 LEU 309 HG -1.30 -0.01 0.03 -0.04 1.64 0.31 1on8B1 LEU 309 HD13 -0.22 -0.03 -0.10 -0.04 0.93 0.54 1on8B1 LEU 309 HD23 -0.43 0.04 -0.08 -0.04 0.89 0.38 1on8B1 LYS 310 H -0.23 0.08 0.29 -0.55 8.42 8.01 1on8B1 LYS 310 HA -0.27 0.16 0.99 -0.75 4.32 4.44 1on8B1 LYS 310 HB2 -0.13 -0.10 0.01 -0.04 1.87 1.61 1on8B1 LYS 310 HB3 -0.11 0.02 0.02 -0.04 1.79 1.68 1on8B1 LYS 310 HG2 -0.14 0.01 -0.06 -0.04 1.46 1.24 1on8B1 LYS 310 HG3 -0.17 0.20 -0.18 -0.04 1.46 1.27 1on8B1 LYS 310 HD2 -0.08 -0.00 -0.35 -0.04 1.69 1.21 1on8B1 LYS 310 HD3 -0.07 -0.09 -0.06 -0.04 1.68 1.43 1on8B1 LYS 310 HE2 -0.06 0.11 -0.01 -0.04 2.99 2.99 1on8B1 LYS 310 HE3 -0.08 -0.08 -0.03 -0.04 2.99 2.76 1on8B1 TYR 311 H -0.16 0.12 0.15 -0.55 8.29 7.85 1on8B1 TYR 311 HA -0.16 0.19 0.57 -0.75 4.56 4.40 1on8B1 TYR 311 HB2 -0.09 0.01 0.10 -0.04 3.06 3.03 1on8B1 TYR 311 HB3 -0.14 -0.03 -0.00 -0.04 2.98 2.76 1on8B1 TYR 311 HD2 -0.10 0.01 -0.17 -0.04 7.15 6.85 1on8B1 TYR 311 HE2 -0.25 -0.00 -0.05 -0.04 6.85 6.50 1on8B1 SER 312 H -0.32 0.44 0.46 -0.55 8.46 8.50 1on8B1 SER 312 HA -0.17 0.12 0.84 -0.75 4.49 4.53 1on8B1 SER 312 HB2 -0.25 0.13 -0.03 -0.04 3.95 3.76 1on8B1 SER 312 HB3 -1.01 0.03 0.15 -0.04 3.93 3.07 1on8B1 ASN 313 H -0.09 0.17 0.18 -0.55 8.53 8.25 1on8B1 ASN 313 HA 0.03 0.20 0.93 -0.75 4.76 5.16 1on8B1 ASN 313 HB2 0.02 0.04 0.21 -0.04 2.88 3.11 1on8B1 ASN 313 HB3 -0.04 0.05 0.05 -0.04 2.79 2.81 1on8B1 ASN 313 HD21 -0.00 -0.02 -0.00 -0.04 7.03 6.96 1on8B1 ASN 313 HD22 -0.00 0.06 0.02 -0.04 7.74 7.78 1on8B1 ILE 314 H 0.05 0.05 -0.01 -0.55 8.25 7.79 1on8B1 ILE 314 HA 0.10 0.10 0.59 -0.75 4.18 4.22 1on8B1 ILE 314 HB 0.11 -0.01 0.14 -0.04 1.89 2.09 1on8B1 ILE 314 HG12 0.02 0.04 0.01 -0.04 1.49 1.53 1on8B1 ILE 314 HG13 0.01 -0.14 0.06 -0.04 1.21 1.10 1on8B1 ILE 314 HG23 0.03 0.01 -0.23 -0.04 0.93 0.70 1on8B1 ILE 314 HD13 -0.03 0.03 0.02 -0.04 0.88 0.85 1on8B1 MET 315 H 0.11 0.22 0.18 -0.55 8.47 8.43 1on8B1 MET 315 HA 0.09 0.24 0.91 -0.75 4.52 5.01 1on8B1 MET 315 HB2 0.23 0.02 -0.09 -0.04 2.15 2.26 1on8B1 MET 315 HB3 0.09 -0.02 0.12 -0.04 2.03 2.18 1on8B1 MET 315 HG2 -0.07 -0.01 -0.28 -0.04 2.63 2.23 1on8B1 MET 315 HG3 -0.18 0.01 -0.09 -0.04 2.56 2.26 1on8B1 MET 315 HE3 0.06 -0.00 -0.05 -0.04 2.10 2.07 1on8B1 ILE 316 H -0.12 0.66 0.24 -0.55 8.25 8.48 1on8B1 ILE 316 HA 0.06 0.15 0.97 -0.75 4.18 4.61 1on8B1 ILE 316 HB -0.04 0.04 0.07 -0.04 1.89 1.93 1on8B1 ILE 316 HG12 0.04 0.01 -0.10 -0.04 1.49 1.40 1on8B1 ILE 316 HG13 -0.02 -0.03 -0.21 -0.04 1.21 0.92 1on8B1 ILE 316 HG23 0.17 -0.01 -0.23 -0.04 0.93 0.82 1on8B1 ILE 316 HD13 -0.05 0.00 -0.11 -0.04 0.88 0.68 1on8B1 SER 317 H 0.12 0.24 0.20 -0.55 8.46 8.47 1on8B1 SER 317 HA 0.12 0.19 0.84 -0.75 4.49 4.89 1on8B1 SER 317 HB2 0.06 -0.01 -0.06 -0.04 3.95 3.90 1on8B1 SER 317 HB3 0.02 0.06 0.05 -0.04 3.93 4.02 1on8B1 GLN 318 H -0.18 0.22 0.10 -0.55 8.47 8.06 1on8B1 GLN 318 HA -0.42 0.10 0.59 -0.75 4.36 3.87 1on8B1 GLN 318 HB2 -1.36 -0.01 0.05 -0.04 2.15 0.79 1on8B1 GLN 318 HB3 -0.23 0.04 0.10 -0.04 2.02 1.89 1on8B1 GLN 318 HG2 -0.23 0.09 -0.23 -0.04 2.40 2.00 1on8B1 GLN 318 HG3 -0.89 0.02 -0.03 -0.04 2.39 1.44 1on8B1 GLN 318 HE21 -0.38 -0.03 -0.07 -0.04 6.97 6.45 1on8B1 GLN 318 HE22 -0.14 0.05 -0.11 -0.04 7.69 7.45 1on8B1 PHE 319 H 0.20 0.19 0.14 -0.55 8.34 8.31 1on8B1 PHE 319 HA -0.00 0.01 0.35 -0.75 4.62 4.22 1on8B1 PHE 319 HB2 0.02 0.06 0.12 -0.04 3.15 3.31 1on8B1 PHE 319 HB3 0.01 0.01 0.16 -0.04 3.06 3.19 1on8B1 PHE 319 HD2 -0.02 0.02 -0.03 -0.04 7.28 7.21 1on8B1 PHE 319 HE2 -0.11 0.01 -0.04 -0.04 7.38 7.20 1on8B1 PHE 319 HZ -0.25 -0.00 -0.03 -0.04 7.32 6.99 1on8B1 GLY 320 H -0.31 0.10 0.15 -0.55 8.43 7.83 1on8B1 GLY 320 HA2 -0.40 -0.21 0.33 -0.51 4.01 3.22 1on8B1 GLY 320 HA3 -0.40 0.13 0.51 -0.51 4.01 3.75 1on8B1 PHE 321 H -0.02 0.56 -0.22 -0.55 8.34 8.11 1on8B1 PHE 321 HA -0.06 -0.01 0.68 -0.75 4.62 4.48 1on8B1 PHE 321 HB2 -0.12 0.04 -0.28 -0.04 3.15 2.74 1on8B1 PHE 321 HB3 -0.20 -0.02 0.05 -0.04 3.06 2.85 1on8B1 PHE 321 HD2 -0.07 0.03 -0.06 -0.04 7.28 7.14 1on8B1 PHE 321 HE2 -0.01 -0.05 -0.06 -0.04 7.38 7.22 1on8B1 PHE 321 HZ 0.00 -0.04 -0.03 -0.04 7.32 7.20 1on8B1 PRO 322 HA -0.51 0.04 0.31 -0.51 4.44 3.77 1on8B1 PRO 322 HB2 -0.13 0.13 -0.08 -0.04 2.28 2.16 1on8B1 PRO 322 HB3 -0.24 -0.01 0.09 -0.04 2.02 1.81 1on8B1 PRO 322 HG2 -0.16 0.06 0.07 -0.04 2.03 1.96 1on8B1 PRO 322 HG3 -0.36 0.01 0.06 -0.04 2.03 1.69 1on8B1 PRO 322 HD2 -0.13 0.06 0.10 -0.04 3.68 3.67 1on8B1 PRO 322 HD3 -0.17 0.20 0.60 -0.04 3.65 4.24 1on8B1 TYR 323 H 0.02 0.07 0.08 -0.55 8.29 7.92 1on8B1 TYR 323 HA -0.08 0.13 0.36 -0.75 4.56 4.22 1on8B1 TYR 323 HB2 -0.05 0.02 0.16 -0.04 3.06 3.15 1on8B1 TYR 323 HB3 -0.06 -0.00 0.07 -0.04 2.98 2.96 1on8B1 TYR 323 HD2 -0.03 0.03 -0.02 -0.04 7.15 7.09 1on8B1 TYR 323 HE2 -0.01 0.01 -0.00 -0.04 6.85 6.81 1on8B1 ALA 324 H -0.56 0.11 0.20 -0.55 8.40 7.61 1on8B1 ALA 324 HA -0.01 -0.06 0.39 -0.75 4.34 3.91 1on8B1 ALA 324 HB3 -0.34 0.05 0.03 -0.04 1.41 1.10 1on8B1 ASN 325 H -0.09 0.21 -0.18 -0.55 8.53 7.93 1on8B1 ASN 325 HA -0.06 0.18 0.49 -0.75 4.76 4.61 1on8B1 ASN 325 HB2 -0.04 0.00 0.05 -0.04 2.88 2.86 1on8B1 ASN 325 HB3 -0.07 0.11 -0.11 -0.04 2.79 2.68 1on8B1 ASN 325 HD21 -0.03 0.37 -0.03 -0.04 7.03 7.31 1on8B1 ASN 325 HD22 -0.04 0.05 -0.20 -0.04 7.74 7.51 1on8B1 HIS 326 H 0.23 -0.12 -0.51 -0.55 8.41 7.47 1on8B1 HIS 326 HA 0.02 0.19 0.60 -0.75 4.63 4.68 1on8B1 HIS 326 HB2 0.19 0.05 0.04 -0.04 3.26 3.50 1on8B1 HIS 326 HB3 -0.09 -0.10 0.02 -0.04 3.20 2.98 1on8B1 HIS 326 HD2 0.13 0.03 -0.11 -0.04 6.97 6.97 1on8B1 HIS 326 HE1 -0.30 -0.01 0.04 -0.04 7.75 7.45 1on8B1 LYS 327 H -0.46 0.16 -0.32 -0.55 8.42 7.25 1on8B1 LYS 327 HA -0.28 0.17 0.47 -0.75 4.32 3.92