============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 1 0.900 44.671 4.511 12.510 -99.200 -91.000 TYR 42 0.840 74.567 15.915 6.197 -99.200 -91.000 TYR 48 0.840 63.734 17.171 19.881 -99.200 -91.000 PHE 60 1.000 58.442 10.754 11.805 -99.200 -91.000 HIS 69 0.900 69.569 7.264 12.487 -99.200 -91.000 TRP 74 1.040 61.837 6.484 7.505 -99.200 -91.000 TRP6 74 1.020 61.755 4.644 8.990 -99.200 -91.000 TRP 76 1.040 53.726 7.933 13.997 -99.200 -91.000 TRP6 76 1.020 55.168 8.670 15.718 -99.200 -91.000 HIS 80 0.900 44.330 17.724 12.809 -99.200 -91.000 HIS 86 0.900 39.417 16.374 8.856 -99.200 -91.000 TRP 109 1.040 65.058 12.218 -8.756 -99.200 -91.000 TRP6 109 1.020 63.964 13.438 -10.453 -99.200 -91.000 PHE 111 1.000 63.408 21.092 -1.483 -99.200 -91.000 PHE 121 1.000 58.557 21.664 1.528 -99.200 -91.000 TYR 123 0.840 64.561 24.456 3.266 -99.200 -91.000 TYR 138 0.840 63.089 29.383 -9.880 -99.200 -91.000 TYR 139 0.840 66.463 22.070 -9.953 -99.200 -91.000 HIS 145 0.900 54.865 24.130 -11.207 -99.200 -91.000 PHE 154 1.000 46.886 20.902 -7.453 -99.200 -91.000 PHE 155 1.000 49.773 24.504 -7.343 -99.200 -91.000 PHE 158 1.000 58.128 27.869 2.630 -99.200 -91.000 TRP 160 1.040 63.280 28.949 6.327 -99.200 -91.000 TRP6 160 1.020 63.873 29.277 4.064 -99.200 -91.000 PHE 165 1.000 66.648 33.961 14.805 -99.200 -91.000 TYR 181 0.840 65.229 36.405 8.570 -99.200 -91.000 TYR 184 0.840 65.309 41.496 4.797 -99.200 -91.000 PHE 199 1.000 66.803 40.273 -5.361 -99.200 -91.000 PHE 209 1.000 54.660 24.936 -5.692 -99.200 -91.000 PHE 210 1.000 55.949 26.548 -1.319 -99.200 -91.000 PHE 216 1.000 55.412 28.978 13.610 -99.200 -91.000 PHE 218 1.000 60.895 25.981 15.997 -99.200 -91.000 HIS 223 0.900 70.763 26.791 28.295 -99.200 -91.000 PHE 242 1.000 63.283 23.063 21.218 -99.200 -91.000 PHE 249 1.000 56.148 23.502 13.514 -99.200 -91.000 TYR 252 0.840 50.511 28.520 11.310 -99.200 -91.000 PHE 254 1.000 49.048 19.597 16.598 -99.200 -91.000 TYR 280 0.840 52.534 13.213 -7.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b8wA1 HIS 6 HA 0.04 -0.08 0.12 -0.75 4.63 3.96 2b8wA1 HIS 6 HB2 0.02 0.01 0.04 -0.04 3.26 3.29 2b8wA1 HIS 6 HB3 0.06 -0.09 0.18 -0.04 3.20 3.31 2b8wA1 HIS 6 HD2 0.01 0.00 -0.02 -0.04 6.97 6.91 2b8wA1 HIS 6 HE1 0.03 0.01 -0.05 -0.04 7.75 7.69 2b8wA1 MET 7 H 0.31 0.26 0.15 -0.55 8.47 8.63 2b8wA1 MET 7 HA 0.16 -0.09 0.22 -0.75 4.52 4.07 2b8wA1 MET 7 HB2 0.38 0.28 0.22 -0.04 2.15 2.99 2b8wA1 MET 7 HB3 0.32 0.06 -0.07 -0.04 2.03 2.30 2b8wA1 MET 7 HG2 0.12 -0.03 0.05 -0.04 2.63 2.74 2b8wA1 MET 7 HG3 0.21 -0.01 0.07 -0.04 2.56 2.79 2b8wA1 MET 7 HE3 0.03 0.07 0.07 -0.04 2.10 2.23 2b8wA1 THR 8 H 0.10 0.04 0.23 -0.55 8.28 8.10 2b8wA1 THR 8 HA 0.20 0.16 0.33 -0.75 4.39 4.33 2b8wA1 THR 8 HB 0.06 -0.04 0.10 -0.04 4.32 4.40 2b8wA1 THR 8 HG23 0.06 0.02 0.07 -0.04 1.22 1.33 2b8wA1 GLY 9 H -0.06 0.13 -0.02 -0.55 8.43 7.94 2b8wA1 GLY 9 HA2 -1.04 0.16 0.49 -0.51 4.01 3.11 2b8wA1 GLY 9 HA3 -0.42 -0.01 0.30 -0.51 4.01 3.37 2b8wA1 PRO 10 HA -0.42 0.23 0.69 -0.51 4.44 4.43 2b8wA1 PRO 10 HB2 0.26 -0.06 -0.12 -0.04 2.28 2.32 2b8wA1 PRO 10 HB3 -0.83 0.01 -0.10 -0.04 2.02 1.06 2b8wA1 PRO 10 HG2 -0.27 -0.01 -0.12 -0.04 2.03 1.58 2b8wA1 PRO 10 HG3 -0.95 -0.09 -0.39 -0.04 2.03 0.55 2b8wA1 PRO 10 HD2 -0.71 0.12 0.09 -0.04 3.68 3.13 2b8wA1 PRO 10 HD3 -2.16 0.12 0.03 -0.04 3.65 1.60 2b8wA1 MET 11 H 0.08 0.54 0.38 -0.55 8.47 8.92 2b8wA1 MET 11 HA -0.11 0.11 0.64 -0.75 4.52 4.40 2b8wA1 MET 11 HB2 -0.21 -0.06 0.09 -0.04 2.15 1.93 2b8wA1 MET 11 HB3 -0.08 0.11 -0.10 -0.04 2.03 1.92 2b8wA1 MET 11 HG2 -0.03 0.04 -0.01 -0.04 2.63 2.60 2b8wA1 MET 11 HG3 -0.11 -0.01 -0.25 -0.04 2.56 2.16 2b8wA1 MET 11 HE3 -0.11 -0.03 -0.15 -0.04 2.10 1.77 2b8wA1 CYS 12 H -1.17 0.13 0.15 -0.55 8.50 7.06 2b8wA1 CYS 12 HA -1.42 0.08 0.60 -0.75 4.58 3.08 2b8wA1 CYS 12 HB2 -1.42 -0.00 0.12 -0.04 2.97 1.62 2b8wA1 CYS 12 HB3 -0.60 -0.05 0.13 -0.04 2.97 2.41 2b8wA1 LEU 13 H -0.22 0.52 0.54 -0.55 8.37 8.66 2b8wA1 LEU 13 HA -0.10 0.06 0.88 -0.75 4.35 4.44 2b8wA1 LEU 13 HB2 0.01 0.00 0.00 -0.04 1.64 1.61 2b8wA1 LEU 13 HB3 0.02 0.04 0.02 -0.04 1.64 1.67 2b8wA1 LEU 13 HG 0.02 -0.02 -0.24 -0.04 1.64 1.36 2b8wA1 LEU 13 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 2b8wA1 LEU 13 HD23 0.07 0.02 -0.13 -0.04 0.89 0.81 2b8wA1 ILE 14 H -0.05 0.47 0.27 -0.55 8.25 8.38 2b8wA1 ILE 14 HA -0.03 0.27 0.98 -0.75 4.18 4.64 2b8wA1 ILE 14 HB 0.05 -0.09 0.19 -0.04 1.89 1.99 2b8wA1 ILE 14 HG12 0.03 0.03 -0.12 -0.04 1.49 1.38 2b8wA1 ILE 14 HG13 0.02 -0.04 -0.42 -0.04 1.21 0.73 2b8wA1 ILE 14 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 2b8wA1 ILE 14 HD13 0.08 0.02 -0.08 -0.04 0.88 0.85 2b8wA1 GLU 15 H -0.05 0.62 0.19 -0.55 8.60 8.82 2b8wA1 GLU 15 HA -0.03 0.06 0.76 -0.75 4.29 4.33 2b8wA1 GLU 15 HB2 -0.02 0.05 -0.03 -0.04 2.09 2.05 2b8wA1 GLU 15 HB3 -0.02 -0.04 -0.12 -0.04 1.99 1.77 2b8wA1 GLU 15 HG2 -0.10 -0.03 -0.03 -0.04 2.34 2.14 2b8wA1 GLU 15 HG3 -0.10 0.01 -0.11 -0.04 2.34 2.10 2b8wA1 ASN 16 H 0.04 0.17 -0.03 -0.55 8.53 8.16 2b8wA1 ASN 16 HA 0.05 0.38 0.86 -0.75 4.76 5.29 2b8wA1 ASN 16 HB2 0.08 0.00 -0.21 -0.04 2.88 2.71 2b8wA1 ASN 16 HB3 0.08 -0.08 0.13 -0.04 2.79 2.88 2b8wA1 ASN 16 HD21 0.08 -0.03 -0.09 -0.04 7.03 6.94 2b8wA1 ASN 16 HD22 0.08 -0.09 -0.01 -0.04 7.74 7.69 2b8wA1 THR 17 H 0.03 0.73 0.15 -0.55 8.28 8.64 2b8wA1 THR 17 HA 0.03 0.13 1.00 -0.75 4.39 4.80 2b8wA1 THR 17 HB 0.02 0.07 0.08 -0.04 4.32 4.44 2b8wA1 THR 17 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 2b8wA1 ASN 18 H 0.03 0.17 0.10 -0.55 8.53 8.29 2b8wA1 ASN 18 HA 0.03 0.03 0.32 -0.75 4.76 4.39 2b8wA1 ASN 18 HB2 0.02 0.13 -0.21 -0.04 2.88 2.78 2b8wA1 ASN 18 HB3 0.02 0.04 0.20 -0.04 2.79 3.01 2b8wA1 ASN 18 HD21 0.02 0.00 -0.01 -0.04 7.03 7.00 2b8wA1 ASN 18 HD22 0.02 0.04 -0.04 -0.04 7.74 7.71 2b8wA1 GLY 19 H 0.05 0.03 -0.26 -0.55 8.43 7.70 2b8wA1 GLY 19 HA2 0.09 -0.08 0.23 -0.51 4.01 3.73 2b8wA1 GLY 19 HA3 0.06 0.14 0.44 -0.51 4.01 4.14 2b8wA1 ARG 20 H 0.04 0.40 -0.65 -0.55 8.46 7.69 2b8wA1 ARG 20 HA 0.02 0.17 0.79 -0.75 4.34 4.56 2b8wA1 ARG 20 HB2 0.02 0.18 0.06 -0.04 1.90 2.12 2b8wA1 ARG 20 HB3 0.01 -0.06 -0.13 -0.04 1.80 1.57 2b8wA1 ARG 20 HG2 0.00 -0.04 -0.03 -0.04 1.67 1.56 2b8wA1 ARG 20 HG3 -0.01 0.06 -0.02 -0.04 1.67 1.66 2b8wA1 ARG 20 HD2 0.00 0.05 -0.06 -0.04 3.22 3.18 2b8wA1 ARG 20 HD3 0.02 -0.06 -0.35 -0.04 3.22 2.80 2b8wA1 LEU 21 H -0.01 0.23 0.11 -0.55 8.37 8.15 2b8wA1 LEU 21 HA 0.02 0.37 1.03 -0.75 4.35 5.02 2b8wA1 LEU 21 HB2 -0.04 0.05 0.12 -0.04 1.64 1.73 2b8wA1 LEU 21 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 2b8wA1 LEU 21 HG 0.10 -0.08 -0.23 -0.04 1.64 1.39 2b8wA1 LEU 21 HD13 0.14 0.01 -0.12 -0.04 0.93 0.93 2b8wA1 LEU 21 HD23 0.10 0.00 -0.16 -0.04 0.89 0.79 2b8wA1 MET 22 H -0.00 0.51 0.26 -0.55 8.47 8.69 2b8wA1 MET 22 HA -0.02 0.16 0.76 -0.75 4.52 4.66 2b8wA1 MET 22 HB2 -0.02 0.00 -0.25 -0.04 2.15 1.85 2b8wA1 MET 22 HB3 -0.02 -0.09 -0.07 -0.04 2.03 1.81 2b8wA1 MET 22 HG2 -0.03 0.21 -0.10 -0.04 2.63 2.67 2b8wA1 MET 22 HG3 -0.02 0.02 0.05 -0.04 2.56 2.56 2b8wA1 MET 22 HE3 -0.02 0.01 0.01 -0.04 2.10 2.05 2b8wA1 ALA 23 H -0.02 0.16 0.11 -0.55 8.40 8.10 2b8wA1 ALA 23 HA -0.03 0.18 0.66 -0.75 4.34 4.40 2b8wA1 ALA 23 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 2b8wA1 ASN 24 H -0.06 0.79 0.32 -0.55 8.53 9.03 2b8wA1 ASN 24 HA -0.06 0.16 0.84 -0.75 4.76 4.95 2b8wA1 ASN 24 HB2 -0.14 -0.02 -0.00 -0.04 2.88 2.69 2b8wA1 ASN 24 HB3 -0.12 0.13 0.32 -0.04 2.79 3.08 2b8wA1 ASN 24 HD21 -0.14 -0.05 0.03 -0.04 7.03 6.82 2b8wA1 ASN 24 HD22 -0.23 0.49 0.15 -0.04 7.74 8.11 2b8wA1 PRO 25 HA -0.03 0.08 0.35 -0.51 4.44 4.34 2b8wA1 PRO 25 HB2 -0.03 0.00 -0.04 -0.04 2.28 2.18 2b8wA1 PRO 25 HB3 -0.02 0.07 0.05 -0.04 2.02 2.07 2b8wA1 PRO 25 HG2 -0.03 0.04 0.08 -0.04 2.03 2.08 2b8wA1 PRO 25 HG3 -0.03 0.10 0.07 -0.04 2.03 2.13 2b8wA1 PRO 25 HD2 -0.04 0.02 0.24 -0.04 3.68 3.86 2b8wA1 PRO 25 HD3 -0.04 0.54 0.37 -0.04 3.65 4.48 2b8wA1 GLU 26 H -0.05 0.13 -0.20 -0.55 8.60 7.93 2b8wA1 GLU 26 HA -0.02 0.11 0.60 -0.75 4.29 4.22 2b8wA1 GLU 26 HB2 -0.06 -0.02 0.03 -0.04 2.09 2.00 2b8wA1 GLU 26 HB3 -0.04 0.05 -0.06 -0.04 1.99 1.91 2b8wA1 GLU 26 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.26 2b8wA1 GLU 26 HG3 -0.04 0.03 0.01 -0.04 2.34 2.30 2b8wA1 ALA 27 H -0.06 0.18 -0.18 -0.55 8.40 7.79 2b8wA1 ALA 27 HA -0.03 0.07 0.61 -0.75 4.34 4.23 2b8wA1 ALA 27 HB3 -0.06 0.07 0.13 -0.04 1.41 1.51 2b8wA1 LEU 28 H -0.03 0.51 0.00 -0.55 8.37 8.31 2b8wA1 LEU 28 HA -0.00 0.04 0.44 -0.75 4.35 4.07 2b8wA1 LEU 28 HB2 -0.02 0.07 0.04 -0.04 1.64 1.69 2b8wA1 LEU 28 HB3 -0.01 0.01 -0.06 -0.04 1.64 1.54 2b8wA1 LEU 28 HG -0.02 0.11 -0.12 -0.04 1.64 1.57 2b8wA1 LEU 28 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2b8wA1 LEU 28 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 2b8wA1 LYS 29 H -0.01 0.40 -0.39 -0.55 8.42 7.87 2b8wA1 LYS 29 HA -0.00 0.04 0.46 -0.75 4.32 4.06 2b8wA1 LYS 29 HB2 -0.01 0.16 0.18 -0.04 1.87 2.16 2b8wA1 LYS 29 HB3 -0.01 0.08 0.13 -0.04 1.79 1.95 2b8wA1 LYS 29 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 2b8wA1 LYS 29 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2b8wA1 LYS 29 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.60 2b8wA1 LYS 29 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2b8wA1 LYS 29 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 2b8wA1 LYS 29 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2b8wA1 ILE 30 H 0.01 0.38 -0.20 -0.55 8.25 7.89 2b8wA1 ILE 30 HA 0.03 0.03 0.40 -0.75 4.18 3.89 2b8wA1 ILE 30 HB 0.02 0.12 0.20 -0.04 1.89 2.19 2b8wA1 ILE 30 HG12 0.04 -0.02 0.03 -0.04 1.49 1.50 2b8wA1 ILE 30 HG13 0.02 0.00 0.06 -0.04 1.21 1.25 2b8wA1 ILE 30 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.83 2b8wA1 ILE 30 HD13 0.02 -0.02 -0.00 -0.04 0.88 0.84 2b8wA1 LEU 31 H 0.02 0.47 -0.20 -0.55 8.37 8.12 2b8wA1 LEU 31 HA 0.03 0.00 0.31 -0.75 4.35 3.93 2b8wA1 LEU 31 HB2 0.01 0.11 0.17 -0.04 1.64 1.89 2b8wA1 LEU 31 HB3 0.02 0.09 0.04 -0.04 1.64 1.74 2b8wA1 LEU 31 HG 0.02 0.14 -0.02 -0.04 1.64 1.74 2b8wA1 LEU 31 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.77 2b8wA1 LEU 31 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2b8wA1 SER 32 H 0.01 0.44 -0.41 -0.55 8.46 7.95 2b8wA1 SER 32 HA 0.00 -0.04 0.01 -0.75 4.49 3.71 2b8wA1 SER 32 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.91 2b8wA1 SER 32 HB3 -0.00 0.04 0.06 -0.04 3.93 3.98 2b8wA1 ALA 33 H 0.03 0.38 -0.52 -0.55 8.40 7.74 2b8wA1 ALA 33 HA 0.02 0.09 0.68 -0.75 4.34 4.37 2b8wA1 ALA 33 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2b8wA1 ILE 34 H 0.03 0.46 -0.18 -0.55 8.25 8.01 2b8wA1 ILE 34 HA 0.05 0.05 0.57 -0.75 4.18 4.11 2b8wA1 ILE 34 HB 0.01 0.05 0.26 -0.04 1.89 2.18 2b8wA1 ILE 34 HG12 0.10 -0.02 -0.06 -0.04 1.49 1.47 2b8wA1 ILE 34 HG13 0.07 0.19 0.02 -0.04 1.21 1.44 2b8wA1 ILE 34 HG23 -0.03 0.00 -0.08 -0.04 0.93 0.77 2b8wA1 ILE 34 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.72 2b8wA1 THR 35 H 0.02 0.20 0.26 -0.55 8.28 8.21 2b8wA1 THR 35 HA -0.00 0.08 0.37 -0.75 4.39 4.08 2b8wA1 THR 35 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 2b8wA1 THR 35 HG23 0.00 0.03 -0.00 -0.04 1.22 1.22 2b8wA1 GLN 36 H -0.01 -0.04 -0.17 -0.55 8.47 7.71 2b8wA1 GLN 36 HA -0.06 0.12 0.46 -0.75 4.36 4.12 2b8wA1 GLN 36 HB2 -0.04 -0.11 -0.02 -0.04 2.15 1.95 2b8wA1 GLN 36 HB3 -0.08 0.36 0.12 -0.04 2.02 2.37 2b8wA1 GLN 36 HG2 -0.03 0.06 -0.00 -0.04 2.40 2.39 2b8wA1 GLN 36 HG3 -0.02 -0.05 0.01 -0.04 2.39 2.28 2b8wA1 GLN 36 HE21 0.11 -0.01 -0.04 -0.04 6.97 6.99 2b8wA1 GLN 36 HE22 0.03 0.03 -0.07 -0.04 7.69 7.64 2b8wA1 PRO 37 HA -0.02 0.22 0.57 -0.51 4.44 4.70 2b8wA1 PRO 37 HB2 -0.04 0.02 0.01 -0.04 2.28 2.23 2b8wA1 PRO 37 HB3 -0.06 -0.00 0.08 -0.04 2.02 2.00 2b8wA1 PRO 37 HG2 -0.77 0.04 0.11 -0.04 2.03 1.37 2b8wA1 PRO 37 HG3 -0.30 0.00 0.09 -0.04 2.03 1.78 2b8wA1 PRO 37 HD2 -0.19 0.24 0.36 -0.04 3.68 4.04 2b8wA1 PRO 37 HD3 -0.12 0.10 0.24 -0.04 3.65 3.83 2b8wA1 MET 38 H 0.06 0.52 0.41 -0.55 8.47 8.90 2b8wA1 MET 38 HA 0.09 0.24 0.99 -0.75 4.52 5.09 2b8wA1 MET 38 HB2 0.06 0.05 0.04 -0.04 2.15 2.26 2b8wA1 MET 38 HB3 0.07 -0.04 -0.17 -0.04 2.03 1.85 2b8wA1 MET 38 HG2 0.03 -0.02 -0.16 -0.04 2.63 2.44 2b8wA1 MET 38 HG3 0.02 0.13 -0.23 -0.04 2.56 2.44 2b8wA1 MET 38 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.98 2b8wA1 VAL 39 H 0.16 0.58 0.33 -0.55 8.24 8.77 2b8wA1 VAL 39 HA 0.12 0.16 0.99 -0.75 4.13 4.65 2b8wA1 VAL 39 HB 0.22 -0.08 0.13 -0.04 2.12 2.35 2b8wA1 VAL 39 HG13 0.12 0.06 -0.26 -0.04 0.97 0.85 2b8wA1 VAL 39 HG23 0.11 0.03 -0.27 -0.04 0.95 0.78 2b8wA1 VAL 40 H 0.11 0.22 0.16 -0.55 8.24 8.18 2b8wA1 VAL 40 HA 0.11 0.32 1.08 -0.75 4.13 4.89 2b8wA1 VAL 40 HB 0.13 -0.08 0.30 -0.04 2.12 2.43 2b8wA1 VAL 40 HG13 0.13 0.04 -0.09 -0.04 0.97 1.01 2b8wA1 VAL 40 HG23 0.10 0.02 -0.12 -0.04 0.95 0.91 2b8wA1 VAL 41 H 0.10 0.68 0.37 -0.55 8.24 8.84 2b8wA1 VAL 41 HA 0.11 0.34 1.13 -0.75 4.13 4.95 2b8wA1 VAL 41 HB 0.07 -0.05 0.18 -0.04 2.12 2.28 2b8wA1 VAL 41 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 2b8wA1 VAL 41 HG23 0.05 0.01 -0.14 -0.04 0.95 0.82 2b8wA1 ALA 42 H 0.13 0.55 0.34 -0.55 8.40 8.87 2b8wA1 ALA 42 HA 0.05 0.26 1.14 -0.75 4.34 5.04 2b8wA1 ALA 42 HB3 0.21 0.01 0.03 -0.04 1.41 1.62 2b8wA1 ILE 43 H -0.07 0.47 0.32 -0.55 8.25 8.42 2b8wA1 ILE 43 HA -0.38 0.38 1.13 -0.75 4.18 4.56 2b8wA1 ILE 43 HB -0.16 0.02 -0.08 -0.04 1.89 1.64 2b8wA1 ILE 43 HG12 -0.30 -0.08 -0.15 -0.04 1.49 0.92 2b8wA1 ILE 43 HG13 -0.35 0.15 0.03 -0.04 1.21 1.00 2b8wA1 ILE 43 HG23 -0.18 0.01 0.08 -0.04 0.93 0.80 2b8wA1 ILE 43 HD13 -0.22 -0.02 -0.07 -0.04 0.88 0.53 2b8wA1 VAL 44 H -0.61 0.73 0.42 -0.55 8.24 8.24 2b8wA1 VAL 44 HA -0.27 0.13 0.72 -0.75 4.13 3.96 2b8wA1 VAL 44 HB -0.35 0.05 0.05 -0.04 2.12 1.84 2b8wA1 VAL 44 HG13 -0.81 -0.03 -0.02 -0.04 0.97 0.07 2b8wA1 VAL 44 HG23 0.03 0.02 -0.17 -0.04 0.95 0.79 2b8wA1 GLY 45 H -0.32 0.25 0.20 -0.55 8.43 8.01 2b8wA1 GLY 45 HA2 -0.79 -0.00 0.33 -0.51 4.01 3.04 2b8wA1 GLY 45 HA3 -0.57 0.31 0.77 -0.51 4.01 4.01 2b8wA1 LEU 46 H -0.04 0.17 0.20 -0.55 8.37 8.15 2b8wA1 LEU 46 HA 0.07 0.04 0.52 -0.75 4.35 4.23 2b8wA1 LEU 46 HB2 0.07 0.00 0.08 -0.04 1.64 1.76 2b8wA1 LEU 46 HB3 0.16 0.09 0.11 -0.04 1.64 1.97 2b8wA1 LEU 46 HG 0.15 -0.03 0.13 -0.04 1.64 1.84 2b8wA1 LEU 46 HD13 0.13 0.00 0.05 -0.04 0.93 1.06 2b8wA1 LEU 46 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 2b8wA1 TYR 47 H 0.38 0.46 0.19 -0.55 8.29 8.78 2b8wA1 TYR 47 HA -0.04 -0.02 0.42 -0.75 4.56 4.16 2b8wA1 TYR 47 HB2 -0.01 -0.09 0.14 -0.04 3.06 3.06 2b8wA1 TYR 47 HB3 -0.01 0.06 -0.18 -0.04 2.98 2.82 2b8wA1 TYR 47 HD2 0.00 -0.04 0.06 -0.04 7.15 7.13 2b8wA1 TYR 47 HE2 0.01 0.02 0.07 -0.04 6.85 6.91 2b8wA1 ARG 48 H -0.00 0.03 0.21 -0.55 8.46 8.14 2b8wA1 ARG 48 HA -0.11 -0.00 0.27 -0.75 4.34 3.74 2b8wA1 ARG 48 HB2 -0.34 0.17 -0.02 -0.04 1.90 1.67 2b8wA1 ARG 48 HB3 -0.22 0.04 0.05 -0.04 1.80 1.63 2b8wA1 ARG 48 HG2 -0.63 -0.30 -0.39 -0.04 1.67 0.31 2b8wA1 ARG 48 HG3 -0.86 0.09 -0.19 -0.04 1.67 0.66 2b8wA1 ARG 48 HD2 -0.17 0.04 -0.56 -0.04 3.22 2.49 2b8wA1 ARG 48 HD3 -0.18 0.13 -0.12 -0.04 3.22 3.00 2b8wA1 THR 49 H -0.07 -0.16 0.09 -0.55 8.28 7.60 2b8wA1 THR 49 HA -0.06 0.23 0.49 -0.75 4.39 4.30 2b8wA1 THR 49 HB -0.04 0.29 -0.42 -0.04 4.32 4.11 2b8wA1 THR 49 HG23 -0.12 -0.03 -0.24 -0.04 1.22 0.79 2b8wA1 GLY 50 H -0.07 -0.06 0.05 -0.55 8.43 7.81 2b8wA1 GLY 50 HA2 -0.04 0.02 0.22 -0.51 4.01 3.70 2b8wA1 GLY 50 HA3 -0.05 0.21 0.30 -0.51 4.01 3.96 2b8wA1 LYS 51 H -0.09 -0.01 -0.10 -0.55 8.42 7.67 2b8wA1 LYS 51 HA -0.16 0.17 0.18 -0.75 4.32 3.76 2b8wA1 LYS 51 HB2 -0.12 -0.08 0.07 -0.04 1.87 1.70 2b8wA1 LYS 51 HB3 -0.17 0.09 -0.07 -0.04 1.79 1.60 2b8wA1 LYS 51 HG2 -0.24 0.08 -0.19 -0.04 1.46 1.07 2b8wA1 LYS 51 HG3 -0.15 -0.09 -0.19 -0.04 1.46 0.99 2b8wA1 LYS 51 HD2 -0.23 0.07 -0.42 -0.04 1.69 1.07 2b8wA1 LYS 51 HD3 -0.27 0.03 -0.52 -0.04 1.68 0.87 2b8wA1 LYS 51 HE2 -0.11 0.03 -0.06 -0.04 2.99 2.81 2b8wA1 LYS 51 HE3 -0.11 0.05 -0.21 -0.04 2.99 2.67 2b8wA1 SER 52 H -0.04 0.03 -0.10 -0.55 8.46 7.80 2b8wA1 SER 52 HA -0.11 0.09 0.19 -0.75 4.49 3.90 2b8wA1 SER 52 HB2 0.02 -0.05 -0.04 -0.04 3.95 3.85 2b8wA1 SER 52 HB3 0.07 0.12 -0.23 -0.04 3.93 3.85 2b8wA1 TYR 53 H 0.13 -0.01 -0.40 -0.55 8.29 7.46 2b8wA1 TYR 53 HA 0.06 0.14 0.35 -0.75 4.56 4.36 2b8wA1 TYR 53 HB2 -0.01 -0.10 -0.01 -0.04 3.06 2.90 2b8wA1 TYR 53 HB3 -0.03 0.11 0.01 -0.04 2.98 3.04 2b8wA1 TYR 53 HD2 0.08 -0.01 -0.11 -0.04 7.15 7.07 2b8wA1 TYR 53 HE2 0.18 0.08 -0.08 -0.04 6.85 6.99 2b8wA1 LEU 54 H -0.00 0.35 -0.21 -0.55 8.37 7.96 2b8wA1 LEU 54 HA -0.22 0.06 0.39 -0.75 4.35 3.83 2b8wA1 LEU 54 HB2 -0.27 0.01 0.05 -0.04 1.64 1.39 2b8wA1 LEU 54 HB3 -0.22 0.09 0.05 -0.04 1.64 1.53 2b8wA1 LEU 54 HG -0.33 0.03 -0.15 -0.04 1.64 1.15 2b8wA1 LEU 54 HD13 -0.61 -0.01 -0.02 -0.04 0.93 0.25 2b8wA1 LEU 54 HD23 -0.89 -0.00 -0.11 -0.04 0.89 -0.15 2b8wA1 MET 55 H -0.03 0.37 -0.20 -0.55 8.47 8.07 2b8wA1 MET 55 HA 0.08 0.08 0.44 -0.75 4.52 4.37 2b8wA1 MET 55 HB2 -0.04 0.05 0.06 -0.04 2.15 2.17 2b8wA1 MET 55 HB3 0.15 -0.01 -0.08 -0.04 2.03 2.04 2b8wA1 MET 55 HG2 -0.15 0.15 -0.01 -0.04 2.63 2.58 2b8wA1 MET 55 HG3 -0.30 -0.06 -0.10 -0.04 2.56 2.06 2b8wA1 MET 55 HE3 0.03 0.03 -0.12 -0.04 2.10 2.00 2b8wA1 ASN 56 H 0.18 0.42 -0.26 -0.55 8.53 8.32 2b8wA1 ASN 56 HA 0.28 -0.01 0.37 -0.75 4.76 4.64 2b8wA1 ASN 56 HB2 0.07 0.15 -0.01 -0.04 2.88 3.05 2b8wA1 ASN 56 HB3 0.14 0.17 -0.22 -0.04 2.79 2.85 2b8wA1 ASN 56 HD21 0.22 0.44 -0.08 -0.04 7.03 7.57 2b8wA1 ASN 56 HD22 0.20 0.03 -0.15 -0.04 7.74 7.78 2b8wA1 LYS 57 H -0.06 0.26 -0.50 -0.55 8.42 7.56 2b8wA1 LYS 57 HA -0.06 0.11 0.56 -0.75 4.32 4.19 2b8wA1 LYS 57 HB2 -0.10 0.14 0.14 -0.04 1.87 2.01 2b8wA1 LYS 57 HB3 -0.09 -0.06 0.07 -0.04 1.79 1.67 2b8wA1 LYS 57 HG2 -0.35 0.10 -0.03 -0.04 1.46 1.15 2b8wA1 LYS 57 HG3 -0.36 -0.09 -0.02 -0.04 1.46 0.95 2b8wA1 LYS 57 HD2 -0.20 -0.09 -0.07 -0.04 1.69 1.30 2b8wA1 LYS 57 HD3 -0.12 -0.01 -0.03 -0.04 1.68 1.48 2b8wA1 LYS 57 HE2 -0.08 0.02 -0.10 -0.04 2.99 2.78 2b8wA1 LYS 57 HE3 -0.38 0.08 -0.09 -0.04 2.99 2.55 2b8wA1 LEU 58 H 0.04 0.30 -0.27 -0.55 8.37 7.90 2b8wA1 LEU 58 HA 0.07 0.03 0.25 -0.75 4.35 3.95 2b8wA1 LEU 58 HB2 0.08 0.17 0.15 -0.04 1.64 2.00 2b8wA1 LEU 58 HB3 0.08 0.00 -0.01 -0.04 1.64 1.67 2b8wA1 LEU 58 HG 0.13 0.03 -0.01 -0.04 1.64 1.75 2b8wA1 LEU 58 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.87 2b8wA1 LEU 58 HD23 -0.35 -0.01 -0.02 -0.04 0.89 0.48 2b8wA1 ALA 59 H -0.06 0.19 -0.39 -0.55 8.40 7.60 2b8wA1 ALA 59 HA -0.32 0.16 0.66 -0.75 4.34 4.08 2b8wA1 ALA 59 HB3 -0.84 -0.01 0.02 -0.04 1.41 0.55 2b8wA1 GLY 60 H -0.04 0.29 -0.59 -0.55 8.43 7.54 2b8wA1 GLY 60 HA2 -0.02 0.01 0.25 -0.51 4.01 3.74 2b8wA1 GLY 60 HA3 -0.06 0.00 0.23 -0.51 4.01 3.67 2b8wA1 LYS 61 H -0.06 0.36 -0.25 -0.55 8.42 7.92 2b8wA1 LYS 61 HA 0.03 0.13 0.96 -0.75 4.32 4.68 2b8wA1 LYS 61 HB2 0.18 -0.02 -0.03 -0.04 1.87 1.96 2b8wA1 LYS 61 HB3 0.17 -0.11 0.14 -0.04 1.79 1.96 2b8wA1 LYS 61 HG2 -0.14 0.24 -0.33 -0.04 1.46 1.19 2b8wA1 LYS 61 HG3 0.00 0.00 -0.03 -0.04 1.46 1.39 2b8wA1 LYS 61 HD2 0.15 -0.04 0.05 -0.04 1.69 1.81 2b8wA1 LYS 61 HD3 0.04 -0.03 0.04 -0.04 1.68 1.68 2b8wA1 LYS 61 HE2 -0.06 0.12 -0.03 -0.04 2.99 2.97 2b8wA1 LYS 61 HE3 0.08 0.04 0.00 -0.04 2.99 3.07 2b8wA1 LYS 62 H 0.07 0.12 0.15 -0.55 8.42 8.20 2b8wA1 LYS 62 HA 0.07 0.13 0.59 -0.75 4.32 4.36 2b8wA1 LYS 62 HB2 0.07 -0.06 0.02 -0.04 1.87 1.86 2b8wA1 LYS 62 HB3 0.08 0.17 0.06 -0.04 1.79 2.06 2b8wA1 LYS 62 HG2 0.05 -0.00 -0.06 -0.04 1.46 1.41 2b8wA1 LYS 62 HG3 0.05 -0.03 0.02 -0.04 1.46 1.45 2b8wA1 LYS 62 HD2 0.05 -0.12 -0.05 -0.04 1.69 1.53 2b8wA1 LYS 62 HD3 0.07 0.07 -0.09 -0.04 1.68 1.69 2b8wA1 LYS 62 HE2 0.11 0.09 0.02 -0.04 2.99 3.17 2b8wA1 LYS 62 HE3 0.06 -0.02 -0.07 -0.04 2.99 2.92 2b8wA1 LYS 63 H 0.13 0.19 -0.04 -0.55 8.42 8.14 2b8wA1 LYS 63 HA 0.11 0.13 0.64 -0.75 4.32 4.44 2b8wA1 LYS 63 HB2 0.06 0.01 0.00 -0.04 1.87 1.90 2b8wA1 LYS 63 HB3 0.07 -0.03 -0.04 -0.04 1.79 1.74 2b8wA1 LYS 63 HG2 0.03 0.06 -0.24 -0.04 1.46 1.27 2b8wA1 LYS 63 HG3 -0.00 -0.11 -0.08 -0.04 1.46 1.22 2b8wA1 LYS 63 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2b8wA1 LYS 63 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.59 2b8wA1 LYS 63 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 2b8wA1 LYS 63 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 2b8wA1 GLY 64 H -0.00 0.13 -0.08 -0.55 8.43 7.93 2b8wA1 GLY 64 HA2 -0.50 0.13 0.52 -0.51 4.01 3.65 2b8wA1 GLY 64 HA3 0.17 0.05 -0.00 -0.51 4.01 3.72 2b8wA1 PHE 65 H -0.10 0.16 -0.04 -0.55 8.34 7.81 2b8wA1 PHE 65 HA -0.26 0.04 0.62 -0.75 4.62 4.27 2b8wA1 PHE 65 HB2 0.03 0.07 0.07 -0.04 3.15 3.28 2b8wA1 PHE 65 HB3 -0.11 -0.02 0.02 -0.04 3.06 2.90 2b8wA1 PHE 65 HD2 0.13 -0.01 -0.11 -0.04 7.28 7.25 2b8wA1 PHE 65 HE2 0.30 0.05 -0.32 -0.04 7.38 7.37 2b8wA1 PHE 65 HZ 0.36 0.14 -0.21 -0.04 7.32 7.57 2b8wA1 SER 66 H -0.22 0.11 0.08 -0.55 8.46 7.88 2b8wA1 SER 66 HA 0.02 0.11 0.56 -0.75 4.49 4.43 2b8wA1 SER 66 HB2 0.07 -0.08 0.08 -0.04 3.95 3.97 2b8wA1 SER 66 HB3 -0.08 0.12 0.08 -0.04 3.93 4.01 2b8wA1 LEU 67 H 0.01 0.06 0.11 -0.55 8.37 8.01 2b8wA1 LEU 67 HA 0.03 0.07 0.49 -0.75 4.35 4.18 2b8wA1 LEU 67 HB2 -0.06 -0.11 0.11 -0.04 1.64 1.54 2b8wA1 LEU 67 HB3 -0.06 0.04 -0.07 -0.04 1.64 1.52 2b8wA1 LEU 67 HG 0.06 0.04 -0.01 -0.04 1.64 1.70 2b8wA1 LEU 67 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 2b8wA1 LEU 67 HD23 0.14 0.01 -0.32 -0.04 0.89 0.68 2b8wA1 GLY 68 H -0.21 0.00 0.07 -0.55 8.43 7.75 2b8wA1 GLY 68 HA2 -0.53 -0.02 0.37 -0.51 4.01 3.32 2b8wA1 GLY 68 HA3 -0.65 0.18 0.47 -0.51 4.01 3.51 2b8wA1 SER 69 H -0.19 0.10 0.12 -0.55 8.46 7.94 2b8wA1 SER 69 HA -0.12 0.15 -0.04 -0.75 4.49 3.74 2b8wA1 SER 69 HB2 -0.10 -0.03 0.07 -0.04 3.95 3.84 2b8wA1 SER 69 HB3 -0.08 0.00 -0.10 -0.04 3.93 3.71 2b8wA1 THR 70 H -0.11 0.07 -0.07 -0.55 8.28 7.63 2b8wA1 THR 70 HA -0.06 0.21 0.81 -0.75 4.39 4.59 2b8wA1 THR 70 HB -0.03 -0.07 0.14 -0.04 4.32 4.32 2b8wA1 THR 70 HG23 -0.05 -0.00 -0.04 -0.04 1.22 1.09 2b8wA1 VAL 71 H -0.04 0.12 0.15 -0.55 8.24 7.92 2b8wA1 VAL 71 HA -0.10 0.16 0.23 -0.75 4.13 3.66 2b8wA1 VAL 71 HB -0.03 0.01 0.10 -0.04 2.12 2.15 2b8wA1 VAL 71 HG13 -0.04 0.01 0.04 -0.04 0.97 0.94 2b8wA1 VAL 71 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.89 2b8wA1 GLN 72 H -0.01 -0.03 -0.29 -0.55 8.47 7.59 2b8wA1 GLN 72 HA 0.11 0.01 0.55 -0.75 4.36 4.28 2b8wA1 GLN 72 HB2 0.04 -0.05 -0.04 -0.04 2.15 2.06 2b8wA1 GLN 72 HB3 0.08 0.14 -0.08 -0.04 2.02 2.12 2b8wA1 GLN 72 HG2 0.06 -0.01 0.00 -0.04 2.40 2.41 2b8wA1 GLN 72 HG3 0.03 -0.08 -0.01 -0.04 2.39 2.29 2b8wA1 GLN 72 HE21 0.03 0.03 -0.00 -0.04 6.97 6.99 2b8wA1 GLN 72 HE22 0.04 -0.02 0.00 -0.04 7.69 7.67 2b8wA1 SER 73 H 0.20 -0.00 0.17 -0.55 8.46 8.28 2b8wA1 SER 73 HA 0.18 0.01 0.30 -0.75 4.49 4.22 2b8wA1 SER 73 HB2 0.13 0.10 0.04 -0.04 3.95 4.18 2b8wA1 SER 73 HB3 0.30 -0.05 0.14 -0.04 3.93 4.28 2b8wA1 HIS 74 H 0.13 -0.03 0.20 -0.55 8.41 8.17 2b8wA1 HIS 74 HA -0.00 0.20 0.91 -0.75 4.63 4.99 2b8wA1 HIS 74 HB2 -0.03 0.06 -0.08 -0.04 3.26 3.17 2b8wA1 HIS 74 HB3 -0.06 0.02 0.04 -0.04 3.20 3.16 2b8wA1 HIS 74 HD2 -0.10 0.11 -0.95 -0.04 6.97 5.98 2b8wA1 HIS 74 HE1 -0.03 0.01 -0.06 -0.04 7.75 7.63 2b8wA1 THR 75 H 0.01 0.03 0.15 -0.55 8.28 7.92 2b8wA1 THR 75 HA -0.29 0.10 0.55 -0.75 4.39 3.99 2b8wA1 THR 75 HB -0.05 -0.05 0.06 -0.04 4.32 4.24 2b8wA1 THR 75 HG23 -0.18 0.02 -0.36 -0.04 1.22 0.66 2b8wA1 LYS 76 H 0.11 0.22 0.16 -0.55 8.42 8.36 2b8wA1 LYS 76 HA 0.10 0.07 0.69 -0.75 4.32 4.42 2b8wA1 LYS 76 HB2 0.19 -0.01 0.12 -0.04 1.87 2.13 2b8wA1 LYS 76 HB3 0.11 0.01 0.09 -0.04 1.79 1.96 2b8wA1 LYS 76 HG2 0.03 0.21 -0.28 -0.04 1.46 1.38 2b8wA1 LYS 76 HG3 0.06 -0.01 -0.02 -0.04 1.46 1.46 2b8wA1 LYS 76 HD2 0.06 -0.02 0.01 -0.04 1.69 1.70 2b8wA1 LYS 76 HD3 0.06 0.03 0.09 -0.04 1.68 1.81 2b8wA1 LYS 76 HE2 0.05 -0.13 -0.11 -0.04 2.99 2.76 2b8wA1 LYS 76 HE3 0.05 0.03 -0.46 -0.04 2.99 2.58 2b8wA1 GLY 77 H 0.12 0.08 0.10 -0.55 8.43 8.18 2b8wA1 GLY 77 HA2 0.11 0.00 0.23 -0.51 4.01 3.85 2b8wA1 GLY 77 HA3 0.12 0.22 0.41 -0.51 4.01 4.26 2b8wA1 ILE 78 H 0.09 0.60 0.38 -0.55 8.25 8.76 2b8wA1 ILE 78 HA 0.21 0.29 1.01 -0.75 4.18 4.94 2b8wA1 ILE 78 HB 0.09 -0.14 0.19 -0.04 1.89 1.99 2b8wA1 ILE 78 HG12 0.12 0.07 -0.07 -0.04 1.49 1.57 2b8wA1 ILE 78 HG13 0.12 -0.16 -0.29 -0.04 1.21 0.84 2b8wA1 ILE 78 HG23 0.13 0.04 -0.09 -0.04 0.93 0.96 2b8wA1 ILE 78 HD13 0.13 0.04 -0.07 -0.04 0.88 0.93 2b8wA1 TRP 79 H 0.41 0.71 0.30 -0.55 7.97 8.83 2b8wA1 TRP 79 HA 0.09 0.01 1.07 -0.75 4.62 5.04 2b8wA1 TRP 79 HB2 0.14 -0.03 0.05 -0.04 3.23 3.34 2b8wA1 TRP 79 HB3 0.29 0.05 -0.09 -0.04 3.23 3.44 2b8wA1 TRP 79 HD1 0.03 -0.01 -0.42 -0.04 7.22 6.78 2b8wA1 TRP 79 HE1 -0.01 0.09 0.06 -0.04 10.20 10.31 2b8wA1 TRP 79 HE3 0.00 0.06 -0.42 -0.04 7.59 7.18 2b8wA1 TRP 79 HZ2 -0.04 0.00 0.01 -0.04 7.44 7.37 2b8wA1 TRP 79 HZ3 -0.09 0.21 -0.10 -0.04 7.13 7.11 2b8wA1 TRP 79 HH2 -0.04 0.02 0.01 -0.04 7.19 7.14 2b8wA1 MET 80 H 0.23 0.66 0.38 -0.55 8.47 9.19 2b8wA1 MET 80 HA 0.36 0.51 1.16 -0.75 4.52 5.79 2b8wA1 MET 80 HB2 0.18 0.06 -0.02 -0.04 2.15 2.33 2b8wA1 MET 80 HB3 0.13 -0.08 -0.13 -0.04 2.03 1.91 2b8wA1 MET 80 HG2 0.06 0.01 0.03 -0.04 2.63 2.70 2b8wA1 MET 80 HG3 0.15 -0.02 -0.33 -0.04 2.56 2.31 2b8wA1 MET 80 HE3 0.04 0.01 -0.01 -0.04 2.10 2.09 2b8wA1 TRP 81 H 0.45 0.50 0.22 -0.55 7.97 8.60 2b8wA1 TRP 81 HA 0.05 0.09 0.65 -0.75 4.62 4.65 2b8wA1 TRP 81 HB2 -0.20 -0.09 -0.18 -0.04 3.23 2.72 2b8wA1 TRP 81 HB3 0.08 -0.00 0.11 -0.04 3.23 3.37 2b8wA1 TRP 81 HD1 -0.01 -0.06 -0.11 -0.04 7.22 7.00 2b8wA1 TRP 81 HE1 -0.03 0.49 -0.28 -0.04 10.20 10.34 2b8wA1 TRP 81 HE3 -1.06 -0.11 -0.12 -0.04 7.59 6.27 2b8wA1 TRP 81 HZ2 -0.06 0.21 -0.09 -0.04 7.44 7.46 2b8wA1 TRP 81 HZ3 -0.21 -0.13 -0.08 -0.04 7.13 6.67 2b8wA1 TRP 81 HH2 -0.08 0.19 0.10 -0.04 7.19 7.36 2b8wA1 CYS 82 H 0.36 0.13 0.04 -0.55 8.50 8.48 2b8wA1 CYS 82 HA 0.06 0.34 1.05 -0.75 4.58 5.27 2b8wA1 CYS 82 HB2 0.07 -0.07 0.15 -0.04 2.97 3.08 2b8wA1 CYS 82 HB3 -0.05 0.06 -0.01 -0.04 2.97 2.93 2b8wA1 VAL 83 H -0.09 0.74 0.26 -0.55 8.24 8.60 2b8wA1 VAL 83 HA -0.07 0.13 0.73 -0.75 4.13 4.17 2b8wA1 VAL 83 HB -0.24 0.07 0.11 -0.04 2.12 2.02 2b8wA1 VAL 83 HG13 -0.66 -0.01 -0.21 -0.04 0.97 0.05 2b8wA1 VAL 83 HG23 -0.28 0.05 -0.04 -0.04 0.95 0.64 2b8wA1 PRO 84 HA -0.02 0.07 0.57 -0.51 4.44 4.55 2b8wA1 PRO 84 HB2 -0.05 0.04 0.00 -0.04 2.28 2.24 2b8wA1 PRO 84 HB3 0.00 0.00 0.11 -0.04 2.02 2.10 2b8wA1 PRO 84 HG2 0.01 0.04 0.06 -0.04 2.03 2.09 2b8wA1 PRO 84 HG3 0.07 0.02 0.07 -0.04 2.03 2.15 2b8wA1 PRO 84 HD2 -0.08 0.13 0.17 -0.04 3.68 3.86 2b8wA1 PRO 84 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 2b8wA1 HIS 85 H 0.08 0.53 0.30 -0.55 8.41 8.78 2b8wA1 HIS 85 HA -0.15 0.15 0.74 -0.75 4.63 4.62 2b8wA1 HIS 85 HB2 0.01 -0.00 -0.19 -0.04 3.26 3.03 2b8wA1 HIS 85 HB3 -0.02 0.17 0.13 -0.04 3.20 3.44 2b8wA1 HIS 85 HD2 -0.00 -0.01 -0.11 -0.04 6.97 6.80 2b8wA1 HIS 85 HE1 -0.01 0.29 0.11 -0.04 7.75 8.10 2b8wA1 PRO 86 HA -0.17 0.09 0.31 -0.51 4.44 4.17 2b8wA1 PRO 86 HB2 -0.50 -0.02 0.03 -0.04 2.28 1.75 2b8wA1 PRO 86 HB3 -0.48 0.05 0.07 -0.04 2.02 1.62 2b8wA1 PRO 86 HG2 -1.43 -0.01 0.07 -0.04 2.03 0.62 2b8wA1 PRO 86 HG3 -1.99 0.11 0.07 -0.04 2.03 0.18 2b8wA1 PRO 86 HD2 -1.08 0.04 0.24 -0.04 3.68 2.85 2b8wA1 PRO 86 HD3 -0.57 0.34 0.22 -0.04 3.65 3.60 2b8wA1 LYS 87 H 0.48 -0.06 -0.39 -0.55 8.42 7.89 2b8wA1 LYS 87 HA -0.00 0.18 0.78 -0.75 4.32 4.53 2b8wA1 LYS 87 HB2 0.20 0.12 -0.04 -0.04 1.87 2.10 2b8wA1 LYS 87 HB3 0.02 0.02 -0.07 -0.04 1.79 1.72 2b8wA1 LYS 87 HG2 0.02 0.04 -0.19 -0.04 1.46 1.29 2b8wA1 LYS 87 HG3 0.03 -0.06 -0.26 -0.04 1.46 1.13 2b8wA1 LYS 87 HD2 0.12 -0.05 -0.10 -0.04 1.69 1.62 2b8wA1 LYS 87 HD3 0.14 0.04 -0.35 -0.04 1.68 1.47 2b8wA1 LYS 87 HE2 0.02 0.06 -0.08 -0.04 2.99 2.96 2b8wA1 LYS 87 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2b8wA1 LYS 88 H -0.05 -0.06 -0.12 -0.55 8.42 7.63 2b8wA1 LYS 88 HA -0.15 0.24 0.93 -0.75 4.32 4.59 2b8wA1 LYS 88 HB2 -0.93 -0.08 0.09 -0.04 1.87 0.90 2b8wA1 LYS 88 HB3 -0.58 0.05 -0.05 -0.04 1.79 1.16 2b8wA1 LYS 88 HG2 -0.36 0.03 -0.09 -0.04 1.46 1.00 2b8wA1 LYS 88 HG3 -0.56 -0.02 -0.20 -0.04 1.46 0.64 2b8wA1 LYS 88 HD2 -0.73 0.04 -0.07 -0.04 1.69 0.89 2b8wA1 LYS 88 HD3 -0.90 -0.06 -0.07 -0.04 1.68 0.60 2b8wA1 LYS 88 HE2 -0.28 -0.09 -0.07 -0.04 2.99 2.51 2b8wA1 LYS 88 HE3 -0.23 -0.01 -0.08 -0.04 2.99 2.63 2b8wA1 PRO 89 HA 0.03 0.04 0.32 -0.51 4.44 4.31 2b8wA1 PRO 89 HB2 0.02 0.00 0.08 -0.04 2.28 2.34 2b8wA1 PRO 89 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 2b8wA1 PRO 89 HG2 -0.00 -0.00 0.08 -0.04 2.03 2.06 2b8wA1 PRO 89 HG3 -0.00 0.06 0.01 -0.04 2.03 2.06 2b8wA1 PRO 89 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 2b8wA1 PRO 89 HD3 -0.04 0.47 0.18 -0.04 3.65 4.22 2b8wA1 GLY 90 H 0.03 0.13 0.21 -0.55 8.43 8.25 2b8wA1 GLY 90 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.78 2b8wA1 GLY 90 HA3 -0.04 0.05 0.29 -0.51 4.01 3.80 2b8wA1 HIS 91 H 0.14 0.40 -0.31 -0.55 8.41 8.09 2b8wA1 HIS 91 HA -0.01 0.27 0.99 -0.75 4.63 5.13 2b8wA1 HIS 91 HB2 -0.09 0.13 0.02 -0.04 3.26 3.29 2b8wA1 HIS 91 HB3 0.01 -0.03 -0.09 -0.04 3.20 3.05 2b8wA1 HIS 91 HD2 -0.02 -0.04 -0.21 -0.04 6.97 6.66 2b8wA1 HIS 91 HE1 -0.05 -0.04 -0.06 -0.04 7.75 7.55 2b8wA1 ILE 92 H 0.07 0.72 0.31 -0.55 8.25 8.81 2b8wA1 ILE 92 HA 0.01 0.11 0.89 -0.75 4.18 4.44 2b8wA1 ILE 92 HB 0.00 0.05 -0.02 -0.04 1.89 1.88 2b8wA1 ILE 92 HG12 -0.04 -0.02 -0.30 -0.04 1.49 1.09 2b8wA1 ILE 92 HG13 -0.09 -0.06 -0.13 -0.04 1.21 0.89 2b8wA1 ILE 92 HG23 -0.06 -0.01 -0.34 -0.04 0.93 0.48 2b8wA1 ILE 92 HD13 -0.21 -0.00 -0.19 -0.04 0.88 0.43 2b8wA1 LEU 93 H -0.02 0.70 0.16 -0.55 8.37 8.66 2b8wA1 LEU 93 HA 0.06 0.19 0.99 -0.75 4.35 4.84 2b8wA1 LEU 93 HB2 -0.28 -0.08 0.09 -0.04 1.64 1.33 2b8wA1 LEU 93 HB3 -0.16 0.11 0.11 -0.04 1.64 1.65 2b8wA1 LEU 93 HG -0.03 -0.06 -0.23 -0.04 1.64 1.28 2b8wA1 LEU 93 HD13 -0.01 0.04 -0.03 -0.04 0.93 0.88 2b8wA1 LEU 93 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.68 2b8wA1 VAL 94 H 0.08 0.72 0.29 -0.55 8.24 8.77 2b8wA1 VAL 94 HA 0.10 0.22 1.04 -0.75 4.13 4.74 2b8wA1 VAL 94 HB 0.10 -0.02 0.10 -0.04 2.12 2.26 2b8wA1 VAL 94 HG13 0.13 -0.03 -0.21 -0.04 0.97 0.82 2b8wA1 VAL 94 HG23 0.06 0.01 -0.16 -0.04 0.95 0.82 2b8wA1 LEU 95 H 0.23 0.65 0.27 -0.55 8.37 8.97 2b8wA1 LEU 95 HA 0.16 0.27 1.01 -0.75 4.35 5.04 2b8wA1 LEU 95 HB2 0.57 -0.11 0.15 -0.04 1.64 2.21 2b8wA1 LEU 95 HB3 0.33 -0.04 0.02 -0.04 1.64 1.90 2b8wA1 LEU 95 HG 0.08 0.08 -0.17 -0.04 1.64 1.59 2b8wA1 LEU 95 HD13 0.03 0.03 -0.14 -0.04 0.93 0.81 2b8wA1 LEU 95 HD23 0.09 0.02 -0.09 -0.04 0.89 0.86 2b8wA1 LEU 96 H 0.12 0.81 0.33 -0.55 8.37 9.08 2b8wA1 LEU 96 HA 0.18 0.40 1.13 -0.75 4.35 5.30 2b8wA1 LEU 96 HB2 0.11 -0.04 0.16 -0.04 1.64 1.83 2b8wA1 LEU 96 HB3 0.12 -0.04 0.02 -0.04 1.64 1.70 2b8wA1 LEU 96 HG 0.14 0.03 -0.31 -0.04 1.64 1.47 2b8wA1 LEU 96 HD13 0.14 0.01 -0.16 -0.04 0.93 0.88 2b8wA1 LEU 96 HD23 0.16 0.02 -0.15 -0.04 0.89 0.88 2b8wA1 ASP 97 H -0.08 0.38 0.12 -0.55 8.40 8.28 2b8wA1 ASP 97 HA -0.24 0.11 0.84 -0.75 4.63 4.59 2b8wA1 ASP 97 HB2 -1.57 0.04 -0.02 -0.04 2.71 1.12 2b8wA1 ASP 97 HB3 -0.51 -0.06 0.04 -0.04 2.70 2.13 2b8wA1 THR 98 H -0.11 0.17 0.17 -0.55 8.28 7.96 2b8wA1 THR 98 HA 0.08 0.26 1.03 -0.75 4.39 5.00 2b8wA1 THR 98 HB 0.05 -0.00 0.06 -0.04 4.32 4.39 2b8wA1 THR 98 HG23 0.06 -0.00 -0.18 -0.04 1.22 1.05 2b8wA1 GLU 99 H 0.09 0.63 0.13 -0.55 8.60 8.90 2b8wA1 GLU 99 HA 0.03 0.07 0.52 -0.75 4.29 4.16 2b8wA1 GLU 99 HB2 0.09 -0.16 0.07 -0.04 2.09 2.05 2b8wA1 GLU 99 HB3 0.07 -0.01 0.10 -0.04 1.99 2.11 2b8wA1 GLU 99 HG2 0.03 0.13 -0.14 -0.04 2.34 2.32 2b8wA1 GLU 99 HG3 0.05 0.18 0.13 -0.04 2.34 2.67 2b8wA1 GLY 100 H 0.04 0.01 0.21 -0.55 8.43 8.14 2b8wA1 GLY 100 HA2 -0.02 0.24 0.32 -0.51 4.01 4.04 2b8wA1 GLY 100 HA3 0.08 -0.16 0.26 -0.51 4.01 3.68 2b8wA1 LEU 101 H -0.00 0.64 0.25 -0.55 8.37 8.71 2b8wA1 LEU 101 HA -0.01 0.08 0.55 -0.75 4.35 4.21 2b8wA1 LEU 101 HB2 0.06 -0.08 -0.13 -0.04 1.64 1.46 2b8wA1 LEU 101 HB3 0.07 -0.02 0.00 -0.04 1.64 1.65 2b8wA1 LEU 101 HG -0.04 0.10 0.00 -0.04 1.64 1.67 2b8wA1 LEU 101 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.91 2b8wA1 LEU 101 HD23 0.13 0.02 -0.04 -0.04 0.89 0.96 2b8wA1 GLY 102 H -0.07 0.14 0.16 -0.55 8.43 8.12 2b8wA1 GLY 102 HA2 -0.08 0.03 0.24 -0.51 4.01 3.69 2b8wA1 GLY 102 HA3 -0.05 0.12 0.42 -0.51 4.01 3.99 2b8wA1 ASP 103 H -0.31 0.08 -0.05 -0.55 8.40 7.57 2b8wA1 ASP 103 HA -1.32 0.12 0.39 -0.75 4.63 3.08 2b8wA1 ASP 103 HB2 -0.39 0.16 0.08 -0.04 2.71 2.52 2b8wA1 ASP 103 HB3 -0.19 -0.03 0.20 -0.04 2.70 2.63 2b8wA1 VAL 104 H -0.13 0.23 0.26 -0.55 8.24 8.06 2b8wA1 VAL 104 HA -0.05 0.11 0.56 -0.75 4.13 4.00 2b8wA1 VAL 104 HB 0.02 0.05 0.07 -0.04 2.12 2.23 2b8wA1 VAL 104 HG13 0.04 0.04 0.07 -0.04 0.97 1.08 2b8wA1 VAL 104 HG23 0.10 0.01 0.01 -0.04 0.95 1.03 2b8wA1 GLU 105 H -0.01 -0.02 -0.10 -0.55 8.60 7.92 2b8wA1 GLU 105 HA 0.01 0.18 0.62 -0.75 4.29 4.35 2b8wA1 GLU 105 HB2 0.05 -0.03 0.11 -0.04 2.09 2.18 2b8wA1 GLU 105 HB3 0.02 -0.07 0.06 -0.04 1.99 1.96 2b8wA1 GLU 105 HG2 0.02 0.06 -0.08 -0.04 2.34 2.30 2b8wA1 GLU 105 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 2b8wA1 LYS 106 H -0.05 -0.05 -0.27 -0.55 8.42 7.50 2b8wA1 LYS 106 HA -0.00 0.16 0.50 -0.75 4.32 4.22 2b8wA1 LYS 106 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.84 2b8wA1 LYS 106 HB3 -0.05 -0.05 0.09 -0.04 1.79 1.74 2b8wA1 LYS 106 HG2 -0.00 -0.03 -0.19 -0.04 1.46 1.19 2b8wA1 LYS 106 HG3 0.01 0.04 -0.00 -0.04 1.46 1.47 2b8wA1 LYS 106 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 2b8wA1 LYS 106 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2b8wA1 LYS 106 HE2 -0.04 -0.07 0.03 -0.04 2.99 2.87 2b8wA1 LYS 106 HE3 -0.00 0.05 0.03 -0.04 2.99 3.03 2b8wA1 GLY 107 H -0.06 0.54 0.05 -0.55 8.43 8.42 2b8wA1 GLY 107 HA2 -0.04 -0.02 0.21 -0.51 4.01 3.66 2b8wA1 GLY 107 HA3 -0.02 0.13 0.20 -0.51 4.01 3.80 2b8wA1 ASP 108 H -0.04 0.06 -0.21 -0.55 8.40 7.66 2b8wA1 ASP 108 HA -0.02 0.20 0.91 -0.75 4.63 4.97 2b8wA1 ASP 108 HB2 0.00 0.27 -0.24 -0.04 2.71 2.70 2b8wA1 ASP 108 HB3 0.00 -0.08 0.06 -0.04 2.70 2.64 2b8wA1 ASN 109 H -0.06 0.29 0.10 -0.55 8.53 8.32 2b8wA1 ASN 109 HA -0.06 0.03 0.50 -0.75 4.76 4.47 2b8wA1 ASN 109 HB2 -0.11 0.04 0.03 -0.04 2.88 2.80 2b8wA1 ASN 109 HB3 -0.13 0.06 -0.02 -0.04 2.79 2.66 2b8wA1 ASN 109 HD21 -0.06 0.04 -0.01 -0.04 7.03 6.96 2b8wA1 ASN 109 HD22 -0.09 0.05 0.00 -0.04 7.74 7.66 2b8wA1 GLN 110 H -0.11 0.11 -0.09 -0.55 8.47 7.84 2b8wA1 GLN 110 HA -0.36 0.13 0.55 -0.75 4.36 3.92 2b8wA1 GLN 110 HB2 -0.15 0.06 0.10 -0.04 2.15 2.12 2b8wA1 GLN 110 HB3 -0.07 -0.06 0.10 -0.04 2.02 1.95 2b8wA1 GLN 110 HG2 0.02 0.02 -0.22 -0.04 2.40 2.19 2b8wA1 GLN 110 HG3 -0.55 0.02 -0.04 -0.04 2.39 1.78 2b8wA1 GLN 110 HE21 0.21 0.04 0.00 -0.04 6.97 7.18 2b8wA1 GLN 110 HE22 0.06 -0.00 0.00 -0.04 7.69 7.71 2b8wA1 ASN 111 H -0.03 0.07 -0.20 -0.55 8.53 7.81 2b8wA1 ASN 111 HA 0.22 0.12 0.38 -0.75 4.76 4.73 2b8wA1 ASN 111 HB2 0.09 0.02 0.07 -0.04 2.88 3.02 2b8wA1 ASN 111 HB3 0.04 0.07 0.10 -0.04 2.79 2.96 2b8wA1 ASN 111 HD21 0.14 -0.01 -0.19 -0.04 7.03 6.92 2b8wA1 ASN 111 HD22 0.22 0.11 -0.09 -0.04 7.74 7.94 2b8wA1 ASP 112 H -0.02 0.34 -0.18 -0.55 8.40 8.00 2b8wA1 ASP 112 HA 0.07 0.02 0.32 -0.75 4.63 4.28 2b8wA1 ASP 112 HB2 -0.02 0.11 0.24 -0.04 2.71 3.00 2b8wA1 ASP 112 HB3 0.06 0.02 -0.06 -0.04 2.70 2.68 2b8wA1 SER 113 H -0.13 0.50 -0.16 -0.55 8.46 8.12 2b8wA1 SER 113 HA 0.01 -0.00 0.58 -0.75 4.49 4.32 2b8wA1 SER 113 HB2 -0.56 0.16 0.16 -0.04 3.95 3.67 2b8wA1 SER 113 HB3 -0.23 -0.00 -0.04 -0.04 3.93 3.63 2b8wA1 TRP 114 H -0.19 0.51 -0.04 -0.55 7.97 7.70 2b8wA1 TRP 114 HA 0.03 0.08 0.49 -0.75 4.62 4.46 2b8wA1 TRP 114 HB2 0.05 0.03 0.03 -0.04 3.23 3.30 2b8wA1 TRP 114 HB3 0.04 0.01 -0.09 -0.04 3.23 3.15 2b8wA1 TRP 114 HD1 0.03 -0.08 -0.08 -0.04 7.22 7.04 2b8wA1 TRP 114 HE1 0.02 -0.02 -0.07 -0.04 10.20 10.08 2b8wA1 TRP 114 HE3 0.00 -0.02 -0.02 -0.04 7.59 7.52 2b8wA1 TRP 114 HZ2 0.02 -0.04 0.01 -0.04 7.44 7.38 2b8wA1 TRP 114 HZ3 -0.02 0.07 -0.04 -0.04 7.13 7.10 2b8wA1 TRP 114 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 2b8wA1 ILE 115 H 0.27 0.50 -0.13 -0.55 8.25 8.34 2b8wA1 ILE 115 HA 0.20 0.03 0.52 -0.75 4.18 4.18 2b8wA1 ILE 115 HB 0.16 0.09 0.11 -0.04 1.89 2.21 2b8wA1 ILE 115 HG12 0.14 -0.03 -0.05 -0.04 1.49 1.51 2b8wA1 ILE 115 HG13 0.19 0.05 -0.03 -0.04 1.21 1.38 2b8wA1 ILE 115 HG23 0.12 0.00 -0.10 -0.04 0.93 0.91 2b8wA1 ILE 115 HD13 0.10 -0.04 -0.06 -0.04 0.88 0.85 2b8wA1 PHE 116 H 0.30 0.42 -0.28 -0.55 8.34 8.24 2b8wA1 PHE 116 HA 0.15 -0.03 0.17 -0.75 4.62 4.16 2b8wA1 PHE 116 HB2 0.08 0.11 0.19 -0.04 3.15 3.49 2b8wA1 PHE 116 HB3 0.06 0.11 0.26 -0.04 3.06 3.45 2b8wA1 PHE 116 HD2 0.09 -0.02 -0.04 -0.04 7.28 7.27 2b8wA1 PHE 116 HE2 0.15 -0.01 -0.09 -0.04 7.38 7.39 2b8wA1 PHE 116 HZ 0.16 -0.01 -0.06 -0.04 7.32 7.36 2b8wA1 ALA 117 H 0.20 0.66 -0.04 -0.55 8.40 8.68 2b8wA1 ALA 117 HA 0.01 0.01 0.10 -0.75 4.34 3.71 2b8wA1 ALA 117 HB3 0.10 0.01 0.08 -0.04 1.41 1.55 2b8wA1 LEU 118 H 0.19 0.52 -0.23 -0.55 8.37 8.31 2b8wA1 LEU 118 HA 0.07 0.05 0.41 -0.75 4.35 4.12 2b8wA1 LEU 118 HB2 0.16 0.06 0.10 -0.04 1.64 1.91 2b8wA1 LEU 118 HB3 0.14 -0.06 -0.11 -0.04 1.64 1.57 2b8wA1 LEU 118 HG 0.14 0.10 0.03 -0.04 1.64 1.87 2b8wA1 LEU 118 HD13 0.11 -0.04 -0.11 -0.04 0.93 0.84 2b8wA1 LEU 118 HD23 0.11 0.00 -0.12 -0.04 0.89 0.84 2b8wA1 ALA 119 H 0.19 0.52 -0.12 -0.55 8.40 8.44 2b8wA1 ALA 119 HA 0.20 -0.01 0.46 -0.75 4.34 4.23 2b8wA1 ALA 119 HB3 0.30 0.01 -0.01 -0.04 1.41 1.67 2b8wA1 VAL 120 H 0.10 0.41 -0.22 -0.55 8.24 7.98 2b8wA1 VAL 120 HA -0.02 0.01 0.32 -0.75 4.13 3.69 2b8wA1 VAL 120 HB -0.04 0.10 0.13 -0.04 2.12 2.28 2b8wA1 VAL 120 HG13 0.11 0.01 -0.06 -0.04 0.97 0.98 2b8wA1 VAL 120 HG23 -0.52 0.00 -0.06 -0.04 0.95 0.33 2b8wA1 LEU 121 H 0.05 0.44 -0.10 -0.55 8.37 8.21 2b8wA1 LEU 121 HA 0.05 0.04 0.15 -0.75 4.35 3.83 2b8wA1 LEU 121 HB2 -0.11 0.02 0.15 -0.04 1.64 1.66 2b8wA1 LEU 121 HB3 -0.44 -0.05 -0.00 -0.04 1.64 1.11 2b8wA1 LEU 121 HG -0.11 0.02 0.10 -0.04 1.64 1.61 2b8wA1 LEU 121 HD13 -0.45 -0.04 -0.07 -0.04 0.93 0.33 2b8wA1 LEU 121 HD23 -0.34 0.02 0.05 -0.04 0.89 0.58 2b8wA1 LEU 122 H 0.15 0.32 -0.39 -0.55 8.37 7.91 2b8wA1 LEU 122 HA 0.21 0.10 0.67 -0.75 4.35 4.58 2b8wA1 LEU 122 HB2 0.17 0.05 -0.02 -0.04 1.64 1.79 2b8wA1 LEU 122 HB3 0.15 -0.12 0.00 -0.04 1.64 1.63 2b8wA1 LEU 122 HG 0.21 0.10 -0.07 -0.04 1.64 1.84 2b8wA1 LEU 122 HD13 0.14 -0.06 -0.13 -0.04 0.93 0.85 2b8wA1 LEU 122 HD23 0.23 0.00 -0.15 -0.04 0.89 0.93 2b8wA1 SER 123 H 0.20 0.35 -0.20 -0.55 8.46 8.27 2b8wA1 SER 123 HA 0.17 -0.03 0.64 -0.75 4.49 4.52 2b8wA1 SER 123 HB2 0.25 0.05 -0.03 -0.04 3.95 4.18 2b8wA1 SER 123 HB3 0.27 -0.05 0.02 -0.04 3.93 4.13 2b8wA1 SER 124 H 0.16 0.64 0.46 -0.55 8.46 9.17 2b8wA1 SER 124 HA 0.17 0.29 0.97 -0.75 4.49 5.17 2b8wA1 SER 124 HB2 0.12 0.01 0.03 -0.04 3.95 4.07 2b8wA1 SER 124 HB3 0.12 -0.04 0.07 -0.04 3.93 4.04 2b8wA1 THR 125 H 0.16 0.52 0.41 -0.55 8.28 8.82 2b8wA1 THR 125 HA 0.23 0.23 0.50 -0.75 4.39 4.59 2b8wA1 THR 125 HB 0.09 -0.05 0.16 -0.04 4.32 4.48 2b8wA1 THR 125 HG23 0.10 -0.02 -0.29 -0.04 1.22 0.97 2b8wA1 PHE 126 H 0.35 0.80 0.10 -0.55 8.34 9.04 2b8wA1 PHE 126 HA 0.10 0.13 0.95 -0.75 4.62 5.05 2b8wA1 PHE 126 HB2 0.33 0.10 -0.04 -0.04 3.15 3.50 2b8wA1 PHE 126 HB3 0.34 0.08 0.13 -0.04 3.06 3.57 2b8wA1 PHE 126 HD2 0.22 0.03 -0.20 -0.04 7.28 7.29 2b8wA1 PHE 126 HE2 0.21 -0.08 -0.19 -0.04 7.38 7.28 2b8wA1 PHE 126 HZ -0.18 -0.11 -0.10 -0.04 7.32 6.89 2b8wA1 VAL 127 H -0.48 0.82 0.30 -0.55 8.24 8.34 2b8wA1 VAL 127 HA -0.44 0.26 1.03 -0.75 4.13 4.22 2b8wA1 VAL 127 HB -0.24 -0.03 0.19 -0.04 2.12 1.99 2b8wA1 VAL 127 HG13 -0.16 -0.04 -0.19 -0.04 0.97 0.54 2b8wA1 VAL 127 HG23 0.04 0.02 -0.20 -0.04 0.95 0.77 2b8wA1 TYR 128 H -0.70 0.70 0.37 -0.55 8.29 8.11 2b8wA1 TYR 128 HA -0.65 0.21 1.08 -0.75 4.56 4.45 2b8wA1 TYR 128 HB2 -0.29 0.05 0.04 -0.04 3.06 2.81 2b8wA1 TYR 128 HB3 -0.87 -0.01 0.18 -0.04 2.98 2.24 2b8wA1 TYR 128 HD2 -0.95 0.00 -0.25 -0.04 7.15 5.91 2b8wA1 TYR 128 HE2 -0.15 -0.06 -0.11 -0.04 6.85 6.49 2b8wA1 ASN 129 H -1.15 0.64 0.39 -0.55 8.53 7.86 2b8wA1 ASN 129 HA -0.27 0.22 0.90 -0.75 4.76 4.86 2b8wA1 ASN 129 HB2 -0.36 -0.00 -0.10 -0.04 2.88 2.37 2b8wA1 ASN 129 HB3 -0.40 -0.03 0.05 -0.04 2.79 2.38 2b8wA1 ASN 129 HD21 -0.13 0.38 -0.20 -0.04 7.03 7.05 2b8wA1 ASN 129 HD22 -0.17 -0.13 -0.31 -0.04 7.74 7.09 2b8wA1 SER 130 H 0.12 0.70 0.42 -0.55 8.46 9.15 2b8wA1 SER 130 HA 0.09 0.08 0.81 -0.75 4.49 4.71 2b8wA1 SER 130 HB2 0.39 -0.07 0.19 -0.04 3.95 4.43 2b8wA1 SER 130 HB3 0.56 -0.03 -0.16 -0.04 3.93 4.26 2b8wA1 ILE 131 H 0.16 0.13 0.18 -0.55 8.25 8.17 2b8wA1 ILE 131 HA 0.15 0.14 1.05 -0.75 4.18 4.76 2b8wA1 ILE 131 HB 0.08 -0.05 0.19 -0.04 1.89 2.08 2b8wA1 ILE 131 HG12 0.04 0.00 -0.04 -0.04 1.49 1.46 2b8wA1 ILE 131 HG13 0.04 -0.04 -0.12 -0.04 1.21 1.05 2b8wA1 ILE 131 HG23 0.06 0.02 -0.05 -0.04 0.93 0.91 2b8wA1 ILE 131 HD13 -0.00 0.01 0.01 -0.04 0.88 0.85 2b8wA1 GLY 132 H 0.24 0.41 0.08 -0.55 8.43 8.61 2b8wA1 GLY 132 HA2 0.13 0.03 0.24 -0.51 4.01 3.90 2b8wA1 GLY 132 HA3 0.10 0.04 -0.21 -0.51 4.01 3.44 2b8wA1 THR 133 H 0.22 0.62 0.34 -0.55 8.28 8.92 2b8wA1 THR 133 HA 0.34 0.17 0.83 -0.75 4.39 4.97 2b8wA1 THR 133 HB 0.18 0.08 -0.06 -0.04 4.32 4.48 2b8wA1 THR 133 HG23 0.11 -0.01 -0.21 -0.04 1.22 1.07 2b8wA1 ILE 134 H 0.07 0.19 0.06 -0.55 8.25 8.01 2b8wA1 ILE 134 HA -0.21 0.10 0.86 -0.75 4.18 4.19 2b8wA1 ILE 134 HB -0.61 0.02 0.12 -0.04 1.89 1.38 2b8wA1 ILE 134 HG12 -2.35 0.04 -0.06 -0.04 1.49 -0.92 2b8wA1 ILE 134 HG13 -0.84 -0.09 -0.16 -0.04 1.21 0.08 2b8wA1 ILE 134 HG23 -0.85 0.01 -0.14 -0.04 0.93 -0.09 2b8wA1 ILE 134 HD13 -1.22 0.03 -0.14 -0.04 0.88 -0.50 2b8wA1 ASN 135 H 0.21 0.17 0.11 -0.55 8.53 8.47 2b8wA1 ASN 135 HA 0.07 0.21 0.80 -0.75 4.76 5.08 2b8wA1 ASN 135 HB2 0.16 0.15 0.05 -0.04 2.88 3.20 2b8wA1 ASN 135 HB3 0.17 -0.22 0.04 -0.04 2.79 2.74 2b8wA1 ASN 135 HD21 0.07 0.04 0.04 -0.04 7.03 7.14 2b8wA1 ASN 135 HD22 0.10 0.08 -0.00 -0.04 7.74 7.87 2b8wA1 GLN 136 H 0.04 0.21 0.17 -0.55 8.47 8.34 2b8wA1 GLN 136 HA -0.01 0.18 0.32 -0.75 4.36 4.10 2b8wA1 GLN 136 HB2 -0.01 0.10 0.11 -0.04 2.15 2.31 2b8wA1 GLN 136 HB3 0.02 -0.04 0.08 -0.04 2.02 2.04 2b8wA1 GLN 136 HG2 -0.01 0.03 -0.01 -0.04 2.40 2.37 2b8wA1 GLN 136 HG3 -0.01 -0.06 -0.11 -0.04 2.39 2.18 2b8wA1 GLN 136 HE21 -0.17 0.13 -0.02 -0.04 6.97 6.87 2b8wA1 GLN 136 HE22 -0.07 -0.09 0.01 -0.04 7.69 7.50 2b8wA1 GLN 137 H 0.07 0.07 -0.11 -0.55 8.47 7.94 2b8wA1 GLN 137 HA 0.04 0.14 0.58 -0.75 4.36 4.37 2b8wA1 GLN 137 HB2 0.09 -0.02 0.08 -0.04 2.15 2.25 2b8wA1 GLN 137 HB3 0.06 0.05 0.07 -0.04 2.02 2.16 2b8wA1 GLN 137 HG2 0.03 0.06 0.02 -0.04 2.40 2.47 2b8wA1 GLN 137 HG3 0.05 -0.07 0.07 -0.04 2.39 2.40 2b8wA1 GLN 137 HE21 0.03 0.03 0.01 -0.04 6.97 7.00 2b8wA1 GLN 137 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 2b8wA1 ALA 138 H 0.15 0.08 -0.25 -0.55 8.40 7.84 2b8wA1 ALA 138 HA 0.11 0.04 0.38 -0.75 4.34 4.12 2b8wA1 ALA 138 HB3 0.19 0.05 0.10 -0.04 1.41 1.72 2b8wA1 MET 139 H 0.14 0.34 -0.14 -0.55 8.47 8.26 2b8wA1 MET 139 HA 0.13 0.07 0.34 -0.75 4.52 4.30 2b8wA1 MET 139 HB2 0.01 0.01 0.13 -0.04 2.15 2.26 2b8wA1 MET 139 HB3 -0.02 0.05 -0.10 -0.04 2.03 1.92 2b8wA1 MET 139 HG2 0.06 -0.02 -0.05 -0.04 2.63 2.58 2b8wA1 MET 139 HG3 -0.08 0.11 -0.06 -0.04 2.56 2.49 2b8wA1 MET 139 HE3 -0.18 0.01 -0.11 -0.04 2.10 1.77 2b8wA1 ASP 140 H 0.04 0.54 -0.17 -0.55 8.40 8.26 2b8wA1 ASP 140 HA 0.07 0.06 0.50 -0.75 4.63 4.51 2b8wA1 ASP 140 HB2 0.03 0.05 0.19 -0.04 2.71 2.94 2b8wA1 ASP 140 HB3 0.03 -0.05 0.02 -0.04 2.70 2.66 2b8wA1 GLN 141 H 0.05 0.44 -0.19 -0.55 8.47 8.23 2b8wA1 GLN 141 HA -0.01 0.02 0.49 -0.75 4.36 4.11 2b8wA1 GLN 141 HB2 0.05 0.02 0.09 -0.04 2.15 2.27 2b8wA1 GLN 141 HB3 0.15 0.08 0.06 -0.04 2.02 2.27 2b8wA1 GLN 141 HG2 -0.08 0.02 -0.10 -0.04 2.40 2.20 2b8wA1 GLN 141 HG3 -0.06 -0.02 0.04 -0.04 2.39 2.30 2b8wA1 GLN 141 HE21 0.13 -0.10 -0.05 -0.04 6.97 6.91 2b8wA1 GLN 141 HE22 0.04 0.03 -0.05 -0.04 7.69 7.67 2b8wA1 LEU 142 H 0.03 0.53 -0.09 -0.55 8.37 8.30 2b8wA1 LEU 142 HA -0.10 0.01 0.52 -0.75 4.35 4.03 2b8wA1 LEU 142 HB2 0.03 -0.00 0.11 -0.04 1.64 1.73 2b8wA1 LEU 142 HB3 0.05 0.11 0.17 -0.04 1.64 1.93 2b8wA1 LEU 142 HG 0.12 0.03 -0.12 -0.04 1.64 1.63 2b8wA1 LEU 142 HD13 0.44 -0.01 0.01 -0.04 0.93 1.32 2b8wA1 LEU 142 HD23 -0.10 0.00 -0.05 -0.04 0.89 0.70 2b8wA1 TYR 143 H 0.09 0.51 -0.20 -0.55 8.29 8.14 2b8wA1 TYR 143 HA -0.18 0.06 0.34 -0.75 4.56 4.03 2b8wA1 TYR 143 HB2 -0.09 0.07 0.12 -0.04 3.06 3.12 2b8wA1 TYR 143 HB3 -0.07 0.10 0.19 -0.04 2.98 3.16 2b8wA1 TYR 143 HD2 -0.09 0.02 0.02 -0.04 7.15 7.06 2b8wA1 TYR 143 HE2 -0.06 0.00 -0.04 -0.04 6.85 6.71 2b8wA1 TYR 144 H -0.02 0.56 0.00 -0.55 8.29 8.28 2b8wA1 TYR 144 HA -0.57 0.00 0.58 -0.75 4.56 3.82 2b8wA1 TYR 144 HB2 -0.20 0.03 0.17 -0.04 3.06 3.01 2b8wA1 TYR 144 HB3 -0.25 0.08 0.22 -0.04 2.98 2.98 2b8wA1 TYR 144 HD2 -0.26 0.03 -0.02 -0.04 7.15 6.86 2b8wA1 TYR 144 HE2 -0.24 -0.01 -0.03 -0.04 6.85 6.54 2b8wA1 VAL 145 H -0.36 0.53 -0.35 -0.55 8.24 7.51 2b8wA1 VAL 145 HA -0.50 -0.03 0.16 -0.75 4.13 3.00 2b8wA1 VAL 145 HB -0.90 0.13 0.13 -0.04 2.12 1.43 2b8wA1 VAL 145 HG13 -0.43 -0.01 -0.22 -0.04 0.97 0.27 2b8wA1 VAL 145 HG23 -0.80 -0.00 0.04 -0.04 0.95 0.15 2b8wA1 THR 146 H -0.48 0.57 0.01 -0.55 8.28 7.83 2b8wA1 THR 146 HA -0.79 0.05 0.52 -0.75 4.39 3.42 2b8wA1 THR 146 HB -1.57 0.02 0.06 -0.04 4.32 2.79 2b8wA1 THR 146 HG23 -0.65 0.11 0.04 -0.04 1.22 0.68 2b8wA1 GLU 147 H -0.62 0.46 -0.24 -0.55 8.60 7.67 2b8wA1 GLU 147 HA -0.63 0.04 0.37 -0.75 4.29 3.31 2b8wA1 GLU 147 HB2 -0.65 0.16 0.21 -0.04 2.09 1.77 2b8wA1 GLU 147 HB3 -0.39 -0.07 0.02 -0.04 1.99 1.51 2b8wA1 GLU 147 HG2 -0.57 0.10 0.05 -0.04 2.34 1.88 2b8wA1 GLU 147 HG3 -0.75 -0.06 0.02 -0.04 2.34 1.50 2b8wA1 LEU 148 H -0.59 0.54 0.02 -0.55 8.37 7.80 2b8wA1 LEU 148 HA -0.24 -0.04 0.42 -0.75 4.35 3.74 2b8wA1 LEU 148 HB2 -0.60 0.00 0.08 -0.04 1.64 1.08 2b8wA1 LEU 148 HB3 -0.35 0.18 0.09 -0.04 1.64 1.52 2b8wA1 LEU 148 HG 0.02 0.03 -0.25 -0.04 1.64 1.40 2b8wA1 LEU 148 HD13 0.07 -0.02 0.00 -0.04 0.93 0.94 2b8wA1 LEU 148 HD23 -0.29 -0.02 -0.10 -0.04 0.89 0.44 2b8wA1 THR 149 H -0.28 0.67 -0.17 -0.55 8.28 7.96 2b8wA1 THR 149 HA -0.05 -0.03 0.61 -0.75 4.39 4.17 2b8wA1 THR 149 HB -0.26 0.18 0.26 -0.04 4.32 4.45 2b8wA1 THR 149 HG23 0.37 -0.01 -0.07 -0.04 1.22 1.47 2b8wA1 HIS 150 H -0.19 0.48 -0.18 -0.55 8.41 7.98 2b8wA1 HIS 150 HA 0.08 0.03 0.31 -0.75 4.63 4.30 2b8wA1 HIS 150 HB2 -0.02 0.14 0.10 -0.04 3.26 3.44 2b8wA1 HIS 150 HB3 0.04 -0.08 -0.03 -0.04 3.20 3.09 2b8wA1 HIS 150 HD2 0.00 -0.08 -0.01 -0.04 6.97 6.84 2b8wA1 HIS 150 HE1 0.57 0.02 -0.02 -0.04 7.75 8.28 2b8wA1 ARG 151 H 0.01 0.33 -0.14 -0.55 8.46 8.11 2b8wA1 ARG 151 HA 0.05 0.01 0.61 -0.75 4.34 4.25 2b8wA1 ARG 151 HB2 -0.03 0.06 0.22 -0.04 1.90 2.10 2b8wA1 ARG 151 HB3 0.04 0.04 -0.08 -0.04 1.80 1.75 2b8wA1 ARG 151 HG2 0.02 -0.04 0.01 -0.04 1.67 1.62 2b8wA1 ARG 151 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 2b8wA1 ARG 151 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 2b8wA1 ARG 151 HD3 -0.08 0.07 -0.05 -0.04 3.22 3.13 2b8wA1 ILE 152 H 0.04 0.56 -0.05 -0.55 8.25 8.25 2b8wA1 ILE 152 HA 0.05 0.05 0.52 -0.75 4.18 4.05 2b8wA1 ILE 152 HB -0.05 0.11 0.18 -0.04 1.89 2.09 2b8wA1 ILE 152 HG12 0.11 -0.01 -0.01 -0.04 1.49 1.53 2b8wA1 ILE 152 HG13 0.10 0.18 0.05 -0.04 1.21 1.51 2b8wA1 ILE 152 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.86 2b8wA1 ILE 152 HD13 0.16 -0.04 -0.05 -0.04 0.88 0.91 2b8wA1 ARG 153 H 0.07 0.46 -0.17 -0.55 8.46 8.27 2b8wA1 ARG 153 HA 0.20 0.03 0.03 -0.75 4.34 3.84 2b8wA1 ARG 153 HB2 0.14 0.06 0.16 -0.04 1.90 2.21 2b8wA1 ARG 153 HB3 0.14 -0.06 0.06 -0.04 1.80 1.90 2b8wA1 ARG 153 HG2 0.21 -0.03 0.02 -0.04 1.67 1.82 2b8wA1 ARG 153 HG3 0.01 0.07 0.04 -0.04 1.67 1.75 2b8wA1 ARG 153 HD2 0.25 -0.06 0.02 -0.04 3.22 3.38 2b8wA1 ARG 153 HD3 0.22 0.05 0.02 -0.04 3.22 3.47 2b8wA1 SER 154 H 0.08 0.26 -0.54 -0.55 8.46 7.71 2b8wA1 SER 154 HA 0.05 -0.02 0.16 -0.75 4.49 3.93 2b8wA1 SER 154 HB2 0.05 0.12 0.05 -0.04 3.95 4.13 2b8wA1 SER 154 HB3 0.04 -0.13 -0.01 -0.04 3.93 3.80 2b8wA1 LYS 155 H 0.06 0.39 -0.17 -0.55 8.42 8.14 2b8wA1 LYS 155 HA 0.03 -0.04 0.76 -0.75 4.32 4.32 2b8wA1 LYS 155 HB2 0.05 0.14 0.24 -0.04 1.87 2.26 2b8wA1 LYS 155 HB3 0.02 -0.08 0.15 -0.04 1.79 1.84 2b8wA1 LYS 155 HG2 0.04 0.17 0.11 -0.04 1.46 1.73 2b8wA1 LYS 155 HG3 0.02 -0.05 0.06 -0.04 1.46 1.44 2b8wA1 LYS 155 HD2 0.02 -0.05 0.05 -0.04 1.69 1.67 2b8wA1 LYS 155 HD3 0.03 -0.06 -0.13 -0.04 1.68 1.48 2b8wA1 LYS 155 HE2 0.03 -0.06 0.02 -0.04 2.99 2.94 2b8wA1 LYS 155 HE3 0.03 -0.08 0.01 -0.04 2.99 2.90 2b8wA1 SER 156 H 0.03 0.39 -0.09 -0.55 8.46 8.24 2b8wA1 SER 156 HA 0.01 -0.08 0.13 -0.75 4.49 3.80 2b8wA1 SER 156 HB2 -0.01 -0.14 0.02 -0.04 3.95 3.78 2b8wA1 SER 156 HB3 0.01 0.06 -0.46 -0.04 3.93 3.50 2b8wA1 VAL 172 HA 0.06 0.01 0.06 -0.75 4.13 3.50 2b8wA1 VAL 172 HB 0.04 -0.02 0.07 -0.04 2.12 2.18 2b8wA1 VAL 172 HG13 0.06 -0.01 0.02 -0.04 0.97 1.00 2b8wA1 VAL 172 HG23 0.06 -0.01 0.11 -0.04 0.95 1.08 2b8wA1 SER 173 H 0.08 0.18 0.12 -0.55 8.46 8.29 2b8wA1 SER 173 HA 0.19 -0.06 0.21 -0.75 4.49 4.08 2b8wA1 SER 173 HB2 0.07 -0.01 0.11 -0.04 3.95 4.08 2b8wA1 SER 173 HB3 0.08 0.02 0.15 -0.04 3.93 4.14 2b8wA1 PHE 174 H -0.12 0.04 0.18 -0.55 8.34 7.90 2b8wA1 PHE 174 HA -0.02 0.21 0.68 -0.75 4.62 4.73 2b8wA1 PHE 174 HB2 -0.10 0.18 -0.01 -0.04 3.15 3.18 2b8wA1 PHE 174 HB3 -0.09 -0.01 -0.21 -0.04 3.06 2.72 2b8wA1 PHE 174 HD2 -0.18 0.09 0.10 -0.04 7.28 7.25 2b8wA1 PHE 174 HE2 -0.24 -0.00 0.13 -0.04 7.38 7.23 2b8wA1 PHE 174 HZ -0.30 -0.01 0.04 -0.04 7.32 7.00 2b8wA1 PHE 175 H -0.14 -0.07 -0.03 -0.55 8.34 7.54 2b8wA1 PHE 175 HA -0.37 0.14 0.79 -0.75 4.62 4.43 2b8wA1 PHE 175 HB2 -0.51 0.09 0.17 -0.04 3.15 2.86 2b8wA1 PHE 175 HB3 -1.06 0.06 0.16 -0.04 3.06 2.18 2b8wA1 PHE 175 HD2 -0.80 -0.03 0.07 -0.04 7.28 6.48 2b8wA1 PHE 175 HE2 -0.36 -0.05 -0.00 -0.04 7.38 6.93 2b8wA1 PHE 175 HZ -0.35 -0.05 -0.02 -0.04 7.32 6.86 2b8wA1 PRO 176 HA 0.21 0.14 0.49 -0.51 4.44 4.77 2b8wA1 PRO 176 HB2 0.45 0.03 -0.27 -0.04 2.28 2.45 2b8wA1 PRO 176 HB3 0.29 0.04 -0.36 -0.04 2.02 1.95 2b8wA1 PRO 176 HG2 0.66 -0.09 -0.03 -0.04 2.03 2.53 2b8wA1 PRO 176 HG3 0.36 0.13 0.05 -0.04 2.03 2.53 2b8wA1 PRO 176 HD2 0.07 -0.02 0.18 -0.04 3.68 3.87 2b8wA1 PRO 176 HD3 0.12 0.26 0.22 -0.04 3.65 4.21 2b8wA1 ASP 177 H 0.23 0.41 0.35 -0.55 8.40 8.84 2b8wA1 ASP 177 HA 0.34 0.10 0.74 -0.75 4.63 5.05 2b8wA1 ASP 177 HB2 0.20 -0.03 0.21 -0.04 2.71 3.05 2b8wA1 ASP 177 HB3 0.23 -0.04 0.14 -0.04 2.70 2.99 2b8wA1 PHE 178 H 0.33 0.50 0.26 -0.55 8.34 8.89 2b8wA1 PHE 178 HA 0.07 0.26 1.00 -0.75 4.62 5.20 2b8wA1 PHE 178 HB2 -0.59 0.09 -0.08 -0.04 3.15 2.54 2b8wA1 PHE 178 HB3 -0.02 0.04 0.18 -0.04 3.06 3.22 2b8wA1 PHE 178 HD2 -0.34 -0.02 -0.10 -0.04 7.28 6.78 2b8wA1 PHE 178 HE2 0.22 -0.08 -0.09 -0.04 7.38 7.38 2b8wA1 PHE 178 HZ -0.03 -0.11 -0.07 -0.04 7.32 7.08 2b8wA1 VAL 179 H -0.61 0.71 0.35 -0.55 8.24 8.14 2b8wA1 VAL 179 HA -0.07 0.22 0.56 -0.75 4.13 4.10 2b8wA1 VAL 179 HB -0.00 -0.06 0.01 -0.04 2.12 2.02 2b8wA1 VAL 179 HG13 0.36 -0.03 -0.27 -0.04 0.97 0.99 2b8wA1 VAL 179 HG23 0.18 0.02 -0.31 -0.04 0.95 0.79 2b8wA1 TRP 180 H 0.10 0.56 0.27 -0.55 7.97 8.35 2b8wA1 TRP 180 HA -0.15 0.34 1.03 -0.75 4.62 5.09 2b8wA1 TRP 180 HB2 0.14 0.02 0.10 -0.04 3.23 3.45 2b8wA1 TRP 180 HB3 0.03 -0.09 0.18 -0.04 3.23 3.30 2b8wA1 TRP 180 HD1 0.09 0.00 -0.51 -0.04 7.22 6.77 2b8wA1 TRP 180 HE1 0.18 -0.04 -0.13 -0.04 10.20 10.16 2b8wA1 TRP 180 HE3 0.42 0.07 -0.06 -0.04 7.59 7.98 2b8wA1 TRP 180 HZ2 0.11 -0.12 0.03 -0.04 7.44 7.43 2b8wA1 TRP 180 HZ3 -0.03 0.06 -0.09 -0.04 7.13 7.02 2b8wA1 TRP 180 HH2 -0.13 -0.10 -0.11 -0.04 7.19 6.81 2b8wA1 THR 181 H -0.05 0.62 0.19 -0.55 8.28 8.49 2b8wA1 THR 181 HA 0.35 0.20 0.99 -0.75 4.39 5.17 2b8wA1 THR 181 HB 0.01 -0.01 -0.03 -0.04 4.32 4.26 2b8wA1 THR 181 HG23 -0.09 0.01 -0.18 -0.04 1.22 0.91 2b8wA1 LEU 182 H 0.34 0.74 0.28 -0.55 8.37 9.18 2b8wA1 LEU 182 HA 0.36 0.21 0.94 -0.75 4.35 5.11 2b8wA1 LEU 182 HB2 0.09 0.02 0.13 -0.04 1.64 1.83 2b8wA1 LEU 182 HB3 0.33 -0.04 -0.20 -0.04 1.64 1.68 2b8wA1 LEU 182 HG 0.31 0.02 -0.34 -0.04 1.64 1.58 2b8wA1 LEU 182 HD13 -0.01 -0.00 -0.19 -0.04 0.93 0.69 2b8wA1 LEU 182 HD23 0.27 -0.00 -0.51 -0.04 0.89 0.60 2b8wA1 ARG 183 H 0.24 0.60 0.38 -0.55 8.46 9.12 2b8wA1 ARG 183 HA 0.26 0.12 0.31 -0.75 4.34 4.28 2b8wA1 ARG 183 HB2 0.08 -0.02 0.08 -0.04 1.90 2.00 2b8wA1 ARG 183 HB3 0.05 -0.03 0.04 -0.04 1.80 1.82 2b8wA1 ARG 183 HG2 0.02 0.08 -0.13 -0.04 1.67 1.60 2b8wA1 ARG 183 HG3 -0.06 0.20 -0.06 -0.04 1.67 1.71 2b8wA1 ARG 183 HD2 0.00 -0.01 -0.34 -0.04 3.22 2.82 2b8wA1 ARG 183 HD3 -0.37 -0.01 -0.23 -0.04 3.22 2.58 2b8wA1 ASP 184 H 0.17 0.23 0.00 -0.55 8.40 8.26 2b8wA1 ASP 184 HA 0.08 -0.11 0.24 -0.75 4.63 4.08 2b8wA1 ASP 184 HB2 0.06 0.08 -0.11 -0.04 2.71 2.70 2b8wA1 ASP 184 HB3 0.01 0.01 0.19 -0.04 2.70 2.87 2b8wA1 PHE 185 H 0.30 0.70 0.02 -0.55 8.34 8.81 2b8wA1 PHE 185 HA 0.07 0.02 0.20 -0.75 4.62 4.15 2b8wA1 PHE 185 HB2 0.12 0.08 -0.08 -0.04 3.15 3.24 2b8wA1 PHE 185 HB3 0.08 -0.06 -0.07 -0.04 3.06 2.97 2b8wA1 PHE 185 HD2 0.05 -0.01 -0.16 -0.04 7.28 7.12 2b8wA1 PHE 185 HE2 -0.03 0.05 -0.04 -0.04 7.38 7.32 2b8wA1 PHE 185 HZ -0.18 -0.00 -0.20 -0.04 7.32 6.90 2b8wA1 SER 186 H -0.67 0.04 0.25 -0.55 8.46 7.53 2b8wA1 SER 186 HA -0.18 0.19 0.92 -0.75 4.49 4.66 2b8wA1 SER 186 HB2 -0.17 -0.02 -0.10 -0.04 3.95 3.63 2b8wA1 SER 186 HB3 -0.12 -0.02 0.07 -0.04 3.93 3.81 2b8wA1 LEU 187 H -1.08 -0.02 0.13 -0.55 8.37 6.85 2b8wA1 LEU 187 HA -0.21 0.17 0.87 -0.75 4.35 4.42 2b8wA1 LEU 187 HB2 -0.40 0.02 0.08 -0.04 1.64 1.30 2b8wA1 LEU 187 HB3 -0.17 0.07 0.10 -0.04 1.64 1.60 2b8wA1 LEU 187 HG -0.23 -0.09 -0.04 -0.04 1.64 1.24 2b8wA1 LEU 187 HD13 -0.07 0.03 -0.01 -0.04 0.93 0.84 2b8wA1 LEU 187 HD23 -0.10 0.02 0.03 -0.04 0.89 0.80 2b8wA1 ASP 188 H -0.10 0.11 0.11 -0.55 8.40 7.97 2b8wA1 ASP 188 HA -0.02 0.08 0.57 -0.75 4.63 4.51 2b8wA1 ASP 188 HB2 -0.06 -0.02 0.11 -0.04 2.71 2.70 2b8wA1 ASP 188 HB3 -0.04 0.03 -0.06 -0.04 2.70 2.59 2b8wA1 LEU 189 H 0.04 0.16 0.11 -0.55 8.37 8.12 2b8wA1 LEU 189 HA -0.10 0.10 0.59 -0.75 4.35 4.19 2b8wA1 LEU 189 HB2 -0.00 -0.02 0.22 -0.04 1.64 1.80 2b8wA1 LEU 189 HB3 -0.09 0.11 0.14 -0.04 1.64 1.76 2b8wA1 LEU 189 HG 0.14 0.05 -0.08 -0.04 1.64 1.70 2b8wA1 LEU 189 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.66 2b8wA1 LEU 189 HD23 -0.29 -0.01 -0.18 -0.04 0.89 0.36 2b8wA1 GLU 190 H -0.17 0.41 0.09 -0.55 8.60 8.38 2b8wA1 GLU 190 HA -0.11 0.23 0.63 -0.75 4.29 4.28 2b8wA1 GLU 190 HB2 -0.06 -0.01 -0.63 -0.04 2.09 1.35 2b8wA1 GLU 190 HB3 -0.07 0.00 -0.20 -0.04 1.99 1.68 2b8wA1 GLU 190 HG2 -0.06 -0.13 -0.39 -0.04 2.34 1.72 2b8wA1 GLU 190 HG3 -0.06 0.07 -0.50 -0.04 2.34 1.81 2b8wA1 ALA 191 H -0.13 0.79 0.04 -0.55 8.40 8.56 2b8wA1 ALA 191 HA -0.13 0.05 0.54 -0.75 4.34 4.04 2b8wA1 ALA 191 HB3 -0.44 0.04 0.03 -0.04 1.41 1.00 2b8wA1 ASP 192 H -0.04 0.16 0.06 -0.55 8.40 8.03 2b8wA1 ASP 192 HA -0.01 0.03 0.25 -0.75 4.63 4.15 2b8wA1 ASP 192 HB2 -0.00 0.17 -0.42 -0.04 2.71 2.42 2b8wA1 ASP 192 HB3 0.01 0.03 0.14 -0.04 2.70 2.83 2b8wA1 GLY 193 H -0.04 0.02 -0.18 -0.55 8.43 7.69 2b8wA1 GLY 193 HA2 -0.02 -0.03 0.28 -0.51 4.01 3.73 2b8wA1 GLY 193 HA3 -0.02 0.17 0.67 -0.51 4.01 4.32 2b8wA1 GLN 194 H -0.05 0.33 -0.49 -0.55 8.47 7.72 2b8wA1 GLN 194 HA -0.03 0.20 0.77 -0.75 4.36 4.54 2b8wA1 GLN 194 HB2 -0.04 0.07 0.07 -0.04 2.15 2.20 2b8wA1 GLN 194 HB3 -0.03 0.05 -0.01 -0.04 2.02 1.99 2b8wA1 GLN 194 HG2 -0.02 0.08 -0.18 -0.04 2.40 2.24 2b8wA1 GLN 194 HG3 -0.01 -0.02 -0.03 -0.04 2.39 2.28 2b8wA1 GLN 194 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 2b8wA1 GLN 194 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.59 2b8wA1 PRO 195 HA -0.06 0.14 0.53 -0.51 4.44 4.55 2b8wA1 PRO 195 HB2 -0.03 -0.01 0.07 -0.04 2.28 2.27 2b8wA1 PRO 195 HB3 -0.04 0.04 0.13 -0.04 2.02 2.12 2b8wA1 PRO 195 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 2b8wA1 PRO 195 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 2b8wA1 PRO 195 HD2 -0.03 0.09 0.21 -0.04 3.68 3.91 2b8wA1 PRO 195 HD3 -0.03 0.27 0.30 -0.04 3.65 4.15 2b8wA1 LEU 196 H -0.08 0.69 0.23 -0.55 8.37 8.67 2b8wA1 LEU 196 HA -0.06 0.11 0.66 -0.75 4.35 4.31 2b8wA1 LEU 196 HB2 -0.14 -0.09 -0.22 -0.04 1.64 1.16 2b8wA1 LEU 196 HB3 -0.07 0.04 -0.07 -0.04 1.64 1.50 2b8wA1 LEU 196 HG -0.15 0.09 -0.34 -0.04 1.64 1.19 2b8wA1 LEU 196 HD13 -0.31 -0.03 -0.26 -0.04 0.93 0.29 2b8wA1 LEU 196 HD23 -0.09 0.01 -0.16 -0.04 0.89 0.61 2b8wA1 THR 197 H -0.04 0.12 0.06 -0.55 8.28 7.87 2b8wA1 THR 197 HA -0.07 0.25 0.68 -0.75 4.39 4.49 2b8wA1 THR 197 HB -0.08 0.08 0.14 -0.04 4.32 4.41 2b8wA1 THR 197 HG23 -0.04 0.04 0.05 -0.04 1.22 1.23 2b8wA1 PRO 198 HA -0.08 0.07 0.26 -0.51 4.44 4.19 2b8wA1 PRO 198 HB2 -0.24 0.24 -0.06 -0.04 2.28 2.18 2b8wA1 PRO 198 HB3 -0.19 -0.01 -0.22 -0.04 2.02 1.55 2b8wA1 PRO 198 HG2 -0.20 0.09 0.09 -0.04 2.03 1.97 2b8wA1 PRO 198 HG3 -0.23 0.03 0.01 -0.04 2.03 1.80 2b8wA1 PRO 198 HD2 -0.12 0.14 0.22 -0.04 3.68 3.87 2b8wA1 PRO 198 HD3 -0.12 0.20 0.12 -0.04 3.65 3.80 2b8wA1 ASP 199 H -0.13 0.17 -0.16 -0.55 8.40 7.74 2b8wA1 ASP 199 HA -0.08 0.09 0.58 -0.75 4.63 4.46 2b8wA1 ASP 199 HB2 -0.08 -0.06 0.03 -0.04 2.71 2.56 2b8wA1 ASP 199 HB3 -0.05 0.10 -0.09 -0.04 2.70 2.62 2b8wA1 GLU 200 H -0.03 0.06 -0.22 -0.55 8.60 7.86 2b8wA1 GLU 200 HA 0.02 0.12 0.62 -0.75 4.29 4.30 2b8wA1 GLU 200 HB2 -0.02 -0.04 0.18 -0.04 2.09 2.17 2b8wA1 GLU 200 HB3 0.00 0.07 0.09 -0.04 1.99 2.11 2b8wA1 GLU 200 HG2 0.00 0.07 0.03 -0.04 2.34 2.41 2b8wA1 GLU 200 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.23 2b8wA1 TYR 201 H 0.08 0.34 -0.33 -0.55 8.29 7.82 2b8wA1 TYR 201 HA -0.03 0.06 0.34 -0.75 4.56 4.17 2b8wA1 TYR 201 HB2 -0.11 -0.02 -0.03 -0.04 3.06 2.86 2b8wA1 TYR 201 HB3 -0.13 0.19 0.14 -0.04 2.98 3.14 2b8wA1 TYR 201 HD2 -0.07 0.01 -0.03 -0.04 7.15 7.02 2b8wA1 TYR 201 HE2 0.08 0.01 -0.04 -0.04 6.85 6.86 2b8wA1 LEU 202 H -0.06 0.43 -0.07 -0.55 8.37 8.12 2b8wA1 LEU 202 HA -0.35 -0.00 0.29 -0.75 4.35 3.53 2b8wA1 LEU 202 HB2 -0.10 -0.03 0.05 -0.04 1.64 1.52 2b8wA1 LEU 202 HB3 -0.02 0.10 0.03 -0.04 1.64 1.71 2b8wA1 LEU 202 HG 0.04 0.06 -0.33 -0.04 1.64 1.37 2b8wA1 LEU 202 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 2b8wA1 LEU 202 HD23 0.27 0.01 -0.18 -0.04 0.89 0.95 2b8wA1 THR 203 H 0.01 0.44 -0.27 -0.55 8.28 7.91 2b8wA1 THR 203 HA -0.00 0.12 0.47 -0.75 4.39 4.22 2b8wA1 THR 203 HB 0.02 0.04 0.05 -0.04 4.32 4.39 2b8wA1 THR 203 HG23 0.02 -0.03 0.12 -0.04 1.22 1.29 2b8wA1 TYR 204 H 0.16 0.51 -0.26 -0.55 8.29 8.15 2b8wA1 TYR 204 HA 0.01 -0.01 0.39 -0.75 4.56 4.20 2b8wA1 TYR 204 HB2 0.04 -0.04 0.08 -0.04 3.06 3.10 2b8wA1 TYR 204 HB3 0.07 0.15 0.20 -0.04 2.98 3.36 2b8wA1 TYR 204 HD2 0.12 0.05 -0.03 -0.04 7.15 7.25 2b8wA1 TYR 204 HE2 0.10 -0.04 -0.04 -0.04 6.85 6.84 2b8wA1 SER 205 H -0.03 0.46 -0.26 -0.55 8.46 8.08 2b8wA1 SER 205 HA -0.35 0.01 0.55 -0.75 4.49 3.94 2b8wA1 SER 205 HB2 -0.30 -0.12 0.06 -0.04 3.95 3.55 2b8wA1 SER 205 HB3 -0.35 0.00 0.07 -0.04 3.93 3.62 2b8wA1 LEU 206 H -0.09 0.30 -0.57 -0.55 8.37 7.46 2b8wA1 LEU 206 HA -0.15 0.12 0.82 -0.75 4.35 4.39 2b8wA1 LEU 206 HB2 -0.05 0.05 0.05 -0.04 1.64 1.65 2b8wA1 LEU 206 HB3 -0.06 -0.02 0.13 -0.04 1.64 1.64 2b8wA1 LEU 206 HG -0.10 -0.04 -0.23 -0.04 1.64 1.23 2b8wA1 LEU 206 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.73 2b8wA1 LEU 206 HD23 -0.07 -0.00 -0.00 -0.04 0.89 0.77 2b8wA1 LYS 207 H -0.09 0.19 -0.25 -0.55 8.42 7.72 2b8wA1 LYS 207 HA 0.00 -0.03 0.47 -0.75 4.32 4.00 2b8wA1 LYS 207 HB2 -0.01 0.04 0.18 -0.04 1.87 2.03 2b8wA1 LYS 207 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.72 2b8wA1 LYS 207 HG2 0.03 0.16 -0.14 -0.04 1.46 1.47 2b8wA1 LYS 207 HG3 0.03 -0.05 0.03 -0.04 1.46 1.43 2b8wA1 LYS 207 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.59 2b8wA1 LYS 207 HD3 0.07 -0.04 -0.00 -0.04 1.68 1.67 2b8wA1 LYS 207 HE2 -0.09 0.18 0.04 -0.04 2.99 3.08 2b8wA1 LYS 207 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.81 2b8wA1 LEU 208 H 0.03 0.07 0.13 -0.55 8.37 8.06 2b8wA1 LEU 208 HA 0.15 0.13 0.46 -0.75 4.35 4.34 2b8wA1 LEU 208 HB2 0.03 -0.03 -0.09 -0.04 1.64 1.50 2b8wA1 LEU 208 HB3 0.05 0.01 -0.02 -0.04 1.64 1.64 2b8wA1 LEU 208 HG 0.01 0.01 0.03 -0.04 1.64 1.64 2b8wA1 LEU 208 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 2b8wA1 LEU 208 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.73 2b8wA1 LYS 209 H 0.17 0.14 0.08 -0.55 8.42 8.25 2b8wA1 LYS 209 HA -0.06 0.09 0.66 -0.75 4.32 4.27 2b8wA1 LYS 209 HB2 -0.14 0.07 0.18 -0.04 1.87 1.94 2b8wA1 LYS 209 HB3 -0.16 -0.15 0.10 -0.04 1.79 1.55 2b8wA1 LYS 209 HG2 -0.32 -0.03 0.03 -0.04 1.46 1.10 2b8wA1 LYS 209 HG3 -0.62 0.11 -0.09 -0.04 1.46 0.82 2b8wA1 LYS 209 HD2 -1.93 0.06 0.00 -0.04 1.69 -0.21 2b8wA1 LYS 209 HD3 -0.49 -0.10 0.01 -0.04 1.68 1.06 2b8wA1 LYS 209 HE2 -0.40 -0.05 -0.03 -0.04 2.99 2.47 2b8wA1 LYS 209 HE3 -0.32 -0.03 -0.01 -0.04 2.99 2.59 2b8wA1 LYS 210 H -0.03 0.17 0.17 -0.55 8.42 8.17 2b8wA1 LYS 210 HA -0.01 0.09 0.49 -0.75 4.32 4.13 2b8wA1 LYS 210 HB2 -0.02 -0.01 -0.19 -0.04 1.87 1.61 2b8wA1 LYS 210 HB3 -0.02 0.05 0.08 -0.04 1.79 1.86 2b8wA1 LYS 210 HG2 -0.06 0.02 0.15 -0.04 1.46 1.52 2b8wA1 LYS 210 HG3 -0.06 -0.21 0.06 -0.04 1.46 1.21 2b8wA1 LYS 210 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.62 2b8wA1 LYS 210 HD3 -0.03 0.06 0.03 -0.04 1.68 1.69 2b8wA1 LYS 210 HE2 -0.05 -0.04 0.01 -0.04 2.99 2.87 2b8wA1 LYS 210 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 2b8wA1 GLY 211 H -0.05 -0.05 -0.18 -0.55 8.43 7.61 2b8wA1 GLY 211 HA2 -0.02 0.16 0.33 -0.51 4.01 3.97 2b8wA1 GLY 211 HA3 -0.03 -0.11 0.32 -0.51 4.01 3.68 2b8wA1 THR 212 H -0.02 0.06 0.13 -0.55 8.28 7.91 2b8wA1 THR 212 HA -0.01 0.31 0.86 -0.75 4.39 4.79 2b8wA1 THR 212 HB -0.01 -0.02 0.18 -0.04 4.32 4.44 2b8wA1 THR 212 HG23 -0.00 0.05 -0.05 -0.04 1.22 1.17 2b8wA1 SER 213 H -0.02 -0.01 -0.02 -0.55 8.46 7.87 2b8wA1 SER 213 HA -0.01 0.19 0.51 -0.75 4.49 4.43 2b8wA1 SER 213 HB2 -0.02 -0.03 0.18 -0.04 3.95 4.05 2b8wA1 SER 213 HB3 -0.02 0.10 0.13 -0.04 3.93 4.10 2b8wA1 GLN 214 H -0.01 0.18 0.18 -0.55 8.47 8.28 2b8wA1 GLN 214 HA 0.00 0.17 0.46 -0.75 4.36 4.23 2b8wA1 GLN 214 HB2 -0.00 0.08 0.11 -0.04 2.15 2.30 2b8wA1 GLN 214 HB3 -0.00 -0.06 0.11 -0.04 2.02 2.02 2b8wA1 GLN 214 HG2 0.00 -0.02 -0.21 -0.04 2.40 2.13 2b8wA1 GLN 214 HG3 0.01 -0.02 -0.32 -0.04 2.39 2.02 2b8wA1 GLN 214 HE21 0.01 0.04 -0.01 -0.04 6.97 6.96 2b8wA1 GLN 214 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2b8wA1 LYS 215 H -0.01 0.05 -0.19 -0.55 8.42 7.72 2b8wA1 LYS 215 HA 0.02 0.16 0.59 -0.75 4.32 4.33 2b8wA1 LYS 215 HB2 0.01 0.07 0.09 -0.04 1.87 2.00 2b8wA1 LYS 215 HB3 -0.00 0.01 0.05 -0.04 1.79 1.81 2b8wA1 LYS 215 HG2 -0.03 -0.15 0.00 -0.04 1.46 1.24 2b8wA1 LYS 215 HG3 -0.04 0.07 -0.13 -0.04 1.46 1.32 2b8wA1 LYS 215 HD2 -0.02 0.06 -0.01 -0.04 1.69 1.68 2b8wA1 LYS 215 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 2b8wA1 LYS 215 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 2b8wA1 LYS 215 HE3 -0.02 0.05 0.00 -0.04 2.99 2.98 2b8wA1 ASP 216 H -0.02 -0.03 -0.26 -0.55 8.40 7.53 2b8wA1 ASP 216 HA -0.07 0.07 0.52 -0.75 4.63 4.40 2b8wA1 ASP 216 HB2 -0.02 0.12 -0.15 -0.04 2.71 2.62 2b8wA1 ASP 216 HB3 -0.03 0.27 -0.14 -0.04 2.70 2.76 2b8wA1 GLU 217 H 0.01 0.33 -0.42 -0.55 8.60 7.98 2b8wA1 GLU 217 HA 0.02 0.08 0.28 -0.75 4.29 3.92 2b8wA1 GLU 217 HB2 0.00 0.12 0.13 -0.04 2.09 2.31 2b8wA1 GLU 217 HB3 0.01 0.02 0.04 -0.04 1.99 2.01 2b8wA1 GLU 217 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 2b8wA1 GLU 217 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 2b8wA1 THR 218 H 0.03 0.30 -0.14 -0.55 8.28 7.92 2b8wA1 THR 218 HA -0.00 0.06 0.41 -0.75 4.39 4.10 2b8wA1 THR 218 HB 0.04 0.01 0.07 -0.04 4.32 4.41 2b8wA1 THR 218 HG23 0.02 -0.00 -0.23 -0.04 1.22 0.97 2b8wA1 PHE 219 H 0.16 0.38 -0.20 -0.55 8.34 8.13 2b8wA1 PHE 219 HA -0.06 0.03 0.62 -0.75 4.62 4.46 2b8wA1 PHE 219 HB2 -0.04 -0.03 0.16 -0.04 3.15 3.20 2b8wA1 PHE 219 HB3 -0.05 0.13 0.22 -0.04 3.06 3.32 2b8wA1 PHE 219 HD2 -0.05 -0.03 -0.09 -0.04 7.28 7.06 2b8wA1 PHE 219 HE2 -0.07 0.04 -0.03 -0.04 7.38 7.28 2b8wA1 PHE 219 HZ -0.11 0.06 -0.05 -0.04 7.32 7.18 2b8wA1 ASN 220 H 0.11 0.30 -0.32 -0.55 8.53 8.08 2b8wA1 ASN 220 HA 0.02 0.05 0.07 -0.75 4.76 4.14 2b8wA1 ASN 220 HB2 0.04 0.09 0.17 -0.04 2.88 3.13 2b8wA1 ASN 220 HB3 0.01 -0.04 0.01 -0.04 2.79 2.73 2b8wA1 ASN 220 HD21 0.04 0.25 0.04 -0.04 7.03 7.33 2b8wA1 ASN 220 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.69 2b8wA1 LEU 221 H -0.10 0.27 -0.26 -0.55 8.37 7.73 2b8wA1 LEU 221 HA -0.10 0.01 -0.05 -0.75 4.35 3.45 2b8wA1 LEU 221 HB2 -0.06 0.10 0.14 -0.04 1.64 1.77 2b8wA1 LEU 221 HB3 -0.14 0.07 0.17 -0.04 1.64 1.69 2b8wA1 LEU 221 HG -0.13 -0.03 -0.09 -0.04 1.64 1.34 2b8wA1 LEU 221 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 2b8wA1 LEU 221 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.79 2b8wA1 PRO 222 HA -1.17 0.04 0.51 -0.51 4.44 3.31 2b8wA1 PRO 222 HB2 -0.33 0.09 -0.15 -0.04 2.28 1.85 2b8wA1 PRO 222 HB3 -0.50 -0.02 0.03 -0.04 2.02 1.48 2b8wA1 PRO 222 HG2 -0.27 0.11 0.04 -0.04 2.03 1.87 2b8wA1 PRO 222 HG3 -0.42 -0.03 0.06 -0.04 2.03 1.60 2b8wA1 PRO 222 HD2 -0.24 0.11 -0.29 -0.04 3.68 3.23 2b8wA1 PRO 222 HD3 -0.30 0.08 0.13 -0.04 3.65 3.53 2b8wA1 ARG 223 H -0.26 0.33 -0.26 -0.55 8.46 7.72 2b8wA1 ARG 223 HA -0.14 0.03 0.65 -0.75 4.34 4.12 2b8wA1 ARG 223 HB2 -0.17 0.11 0.11 -0.04 1.90 1.91 2b8wA1 ARG 223 HB3 -0.13 0.18 0.04 -0.04 1.80 1.84 2b8wA1 ARG 223 HG2 -0.24 -0.02 0.06 -0.04 1.67 1.42 2b8wA1 ARG 223 HG3 -0.36 -0.08 0.00 -0.04 1.67 1.19 2b8wA1 ARG 223 HD2 -0.71 -0.00 -0.11 -0.04 3.22 2.35 2b8wA1 ARG 223 HD3 -0.22 0.19 -0.36 -0.04 3.22 2.79 2b8wA1 LEU 224 H -0.12 0.56 -0.03 -0.55 8.37 8.24 2b8wA1 LEU 224 HA -0.04 0.05 0.34 -0.75 4.35 3.95 2b8wA1 LEU 224 HB2 -0.07 0.10 0.06 -0.04 1.64 1.69 2b8wA1 LEU 224 HB3 -0.04 -0.02 -0.08 -0.04 1.64 1.46 2b8wA1 LEU 224 HG -0.03 0.02 -0.02 -0.04 1.64 1.56 2b8wA1 LEU 224 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.73 2b8wA1 LEU 224 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.81 2b8wA1 CYS 225 H -0.11 0.26 -0.31 -0.55 8.50 7.79 2b8wA1 CYS 225 HA 0.01 0.07 0.41 -0.75 4.58 4.32 2b8wA1 CYS 225 HB2 -0.01 0.02 0.19 -0.04 2.97 3.13 2b8wA1 CYS 225 HB3 0.12 -0.02 0.03 -0.04 2.97 3.06 2b8wA1 ILE 226 H -0.04 0.45 -0.15 -0.55 8.25 7.96 2b8wA1 ILE 226 HA 0.04 0.02 0.37 -0.75 4.18 3.86 2b8wA1 ILE 226 HB -0.03 0.10 0.15 -0.04 1.89 2.07 2b8wA1 ILE 226 HG12 0.06 -0.06 -0.07 -0.04 1.49 1.38 2b8wA1 ILE 226 HG13 0.03 0.05 0.08 -0.04 1.21 1.33 2b8wA1 ILE 226 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 2b8wA1 ILE 226 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 2b8wA1 ARG 227 H -0.00 0.41 -0.27 -0.55 8.46 8.05 2b8wA1 ARG 227 HA 0.06 0.07 0.32 -0.75 4.34 4.04 2b8wA1 ARG 227 HB2 -0.01 0.04 0.11 -0.04 1.90 2.00 2b8wA1 ARG 227 HB3 0.01 -0.04 0.01 -0.04 1.80 1.75 2b8wA1 ARG 227 HG2 0.01 -0.07 -0.00 -0.04 1.67 1.56 2b8wA1 ARG 227 HG3 -0.02 0.01 0.07 -0.04 1.67 1.69 2b8wA1 ARG 227 HD2 -0.03 0.04 -0.02 -0.04 3.22 3.17 2b8wA1 ARG 227 HD3 -0.03 0.03 -0.13 -0.04 3.22 3.05 2b8wA1 LYS 228 H -0.00 0.36 -0.29 -0.55 8.42 7.93 2b8wA1 LYS 228 HA -0.04 0.03 0.42 -0.75 4.32 3.97 2b8wA1 LYS 228 HB2 -0.03 -0.07 0.07 -0.04 1.87 1.80 2b8wA1 LYS 228 HB3 -0.02 0.07 0.14 -0.04 1.79 1.94 2b8wA1 LYS 228 HG2 -0.10 -0.01 -0.20 -0.04 1.46 1.12 2b8wA1 LYS 228 HG3 -0.13 0.01 -0.07 -0.04 1.46 1.22 2b8wA1 LYS 228 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 2b8wA1 LYS 228 HD3 -0.04 -0.05 -0.05 -0.04 1.68 1.51 2b8wA1 LYS 228 HE2 -0.10 -0.01 -0.05 -0.04 2.99 2.79 2b8wA1 LYS 228 HE3 -0.10 0.03 -0.03 -0.04 2.99 2.85 2b8wA1 PHE 229 H 0.04 0.34 -0.30 -0.55 8.34 7.86 2b8wA1 PHE 229 HA -0.49 -0.02 0.30 -0.75 4.62 3.65 2b8wA1 PHE 229 HB2 -0.28 -0.03 0.08 -0.04 3.15 2.88 2b8wA1 PHE 229 HB3 -0.47 0.01 0.13 -0.04 3.06 2.68 2b8wA1 PHE 229 HD2 -1.10 0.03 -0.18 -0.04 7.28 5.99 2b8wA1 PHE 229 HE2 -0.11 0.00 -0.02 -0.04 7.38 7.21 2b8wA1 PHE 229 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 2b8wA1 PHE 230 H 0.15 0.43 -0.17 -0.55 8.34 8.19 2b8wA1 PHE 230 HA 0.11 0.34 0.70 -0.75 4.62 5.02 2b8wA1 PHE 230 HB2 0.06 -0.03 0.03 -0.04 3.15 3.17 2b8wA1 PHE 230 HB3 0.25 0.02 -0.08 -0.04 3.06 3.21 2b8wA1 PHE 230 HD2 0.14 0.32 -0.08 -0.04 7.28 7.61 2b8wA1 PHE 230 HE2 0.14 -0.06 -0.08 -0.04 7.38 7.35 2b8wA1 PHE 230 HZ 0.00 -0.10 -0.06 -0.04 7.32 7.12 2b8wA1 PRO 231 HA 0.06 0.09 0.34 -0.51 4.44 4.42 2b8wA1 PRO 231 HB2 0.10 -0.07 0.13 -0.04 2.28 2.40 2b8wA1 PRO 231 HB3 0.05 -0.04 0.10 -0.04 2.02 2.09 2b8wA1 PRO 231 HG2 0.09 0.10 0.03 -0.04 2.03 2.22 2b8wA1 PRO 231 HG3 0.01 -0.01 0.04 -0.04 2.03 2.04 2b8wA1 PRO 231 HD2 0.22 0.07 -0.03 -0.04 3.68 3.91 2b8wA1 PRO 231 HD3 0.05 0.35 0.19 -0.04 3.65 4.19 2b8wA1 LYS 232 H 0.19 0.16 0.05 -0.55 8.42 8.27 2b8wA1 LYS 232 HA 0.14 0.13 0.79 -0.75 4.32 4.62 2b8wA1 LYS 232 HB2 0.18 -0.04 0.14 -0.04 1.87 2.11 2b8wA1 LYS 232 HB3 0.18 0.01 -0.00 -0.04 1.79 1.93 2b8wA1 LYS 232 HG2 0.10 -0.00 -0.02 -0.04 1.46 1.50 2b8wA1 LYS 232 HG3 0.11 -0.02 -0.08 -0.04 1.46 1.43 2b8wA1 LYS 232 HD2 0.08 -0.00 0.01 -0.04 1.69 1.73 2b8wA1 LYS 232 HD3 0.11 0.04 0.04 -0.04 1.68 1.82 2b8wA1 LYS 232 HE2 0.18 -0.02 -0.03 -0.04 2.99 3.07 2b8wA1 LYS 232 HE3 0.11 -0.04 -0.00 -0.04 2.99 3.01 2b8wA1 LYS 233 H 0.15 0.17 0.20 -0.55 8.42 8.38 2b8wA1 LYS 233 HA 0.29 0.34 0.79 -0.75 4.32 4.99 2b8wA1 LYS 233 HB2 0.20 -0.10 -0.16 -0.04 1.87 1.77 2b8wA1 LYS 233 HB3 0.40 -0.01 0.05 -0.04 1.79 2.19 2b8wA1 LYS 233 HG2 0.16 0.02 -0.32 -0.04 1.46 1.28 2b8wA1 LYS 233 HG3 0.11 -0.07 -0.07 -0.04 1.46 1.38 2b8wA1 LYS 233 HD2 0.04 -0.12 -0.13 -0.04 1.69 1.43 2b8wA1 LYS 233 HD3 0.08 0.00 -0.15 -0.04 1.68 1.57 2b8wA1 LYS 233 HE2 0.06 -0.18 -0.06 -0.04 2.99 2.78 2b8wA1 LYS 233 HE3 0.17 0.13 -0.04 -0.04 2.99 3.22 2b8wA1 LYS 234 H 0.19 0.35 0.18 -0.55 8.42 8.59 2b8wA1 LYS 234 HA -0.10 0.05 0.76 -0.75 4.32 4.28 2b8wA1 LYS 234 HB2 -0.02 0.09 -0.33 -0.04 1.87 1.58 2b8wA1 LYS 234 HB3 -0.02 0.04 0.01 -0.04 1.79 1.77 2b8wA1 LYS 234 HG2 -1.01 0.02 -0.09 -0.04 1.46 0.33 2b8wA1 LYS 234 HG3 -0.79 -0.06 -0.03 -0.04 1.46 0.53 2b8wA1 LYS 234 HD2 -0.24 0.05 0.12 -0.04 1.69 1.58 2b8wA1 LYS 234 HD3 -0.45 0.05 -0.02 -0.04 1.68 1.22 2b8wA1 LYS 234 HE2 -0.75 0.02 -0.00 -0.04 2.99 2.22 2b8wA1 LYS 234 HE3 -0.66 -0.04 0.08 -0.04 2.99 2.33 2b8wA1 CYS 235 H -0.38 0.22 0.14 -0.55 8.50 7.94 2b8wA1 CYS 235 HA 0.03 0.30 0.80 -0.75 4.58 4.96 2b8wA1 CYS 235 HB2 -0.02 0.02 -0.10 -0.04 2.97 2.83 2b8wA1 CYS 235 HB3 -0.13 -0.13 -0.32 -0.04 2.97 2.35 2b8wA1 PHE 236 H 0.18 0.62 0.32 -0.55 8.34 8.90 2b8wA1 PHE 236 HA -0.19 0.11 0.74 -0.75 4.62 4.53 2b8wA1 PHE 236 HB2 -0.02 -0.03 0.03 -0.04 3.15 3.09 2b8wA1 PHE 236 HB3 -0.57 0.08 -0.02 -0.04 3.06 2.52 2b8wA1 PHE 236 HD2 -0.03 -0.01 -0.09 -0.04 7.28 7.10 2b8wA1 PHE 236 HE2 -0.22 0.03 -0.14 -0.04 7.38 7.00 2b8wA1 PHE 236 HZ -0.57 0.05 -0.04 -0.04 7.32 6.72 2b8wA1 VAL 237 H -0.23 0.18 0.16 -0.55 8.24 7.80 2b8wA1 VAL 237 HA -0.03 0.22 1.05 -0.75 4.13 4.61 2b8wA1 VAL 237 HB -0.24 0.03 0.02 -0.04 2.12 1.88 2b8wA1 VAL 237 HG13 -0.77 -0.01 -0.14 -0.04 0.97 0.00 2b8wA1 VAL 237 HG23 -0.19 -0.01 0.00 -0.04 0.95 0.71 2b8wA1 PHE 238 H 0.35 0.75 0.33 -0.55 8.34 9.21 2b8wA1 PHE 238 HA 0.13 0.11 0.76 -0.75 4.62 4.86 2b8wA1 PHE 238 HB2 0.17 -0.10 0.04 -0.04 3.15 3.22 2b8wA1 PHE 238 HB3 0.33 0.07 0.04 -0.04 3.06 3.46 2b8wA1 PHE 238 HD2 -0.12 0.05 -0.20 -0.04 7.28 6.96 2b8wA1 PHE 238 HE2 -0.27 -0.02 -0.18 -0.04 7.38 6.88 2b8wA1 PHE 238 HZ -0.72 0.02 -0.12 -0.04 7.32 6.46 2b8wA1 ASP 239 H 0.30 0.10 0.03 -0.55 8.40 8.28 2b8wA1 ASP 239 HA 0.19 0.17 0.63 -0.75 4.63 4.87 2b8wA1 ASP 239 HB2 0.24 -0.10 0.03 -0.04 2.71 2.85 2b8wA1 ASP 239 HB3 0.12 0.09 0.11 -0.04 2.70 2.98 2b8wA1 ARG 240 H 0.06 0.16 0.08 -0.55 8.46 8.21 2b8wA1 ARG 240 HA -0.04 0.05 0.61 -0.75 4.34 4.21 2b8wA1 ARG 240 HB2 -0.03 -0.03 0.11 -0.04 1.90 1.91 2b8wA1 ARG 240 HB3 -0.04 0.15 -0.11 -0.04 1.80 1.76 2b8wA1 ARG 240 HG2 -0.03 -0.06 0.11 -0.04 1.67 1.65 2b8wA1 ARG 240 HG3 -0.05 0.05 0.04 -0.04 1.67 1.67 2b8wA1 ARG 240 HD2 -0.08 0.04 0.01 -0.04 3.22 3.15 2b8wA1 ARG 240 HD3 -0.07 -0.06 0.06 -0.04 3.22 3.12 2b8wA1 PRO 241 HA -1.15 0.04 0.22 -0.51 4.44 3.03 2b8wA1 PRO 241 HB2 -0.39 0.02 -0.14 -0.04 2.28 1.73 2b8wA1 PRO 241 HB3 -0.87 0.06 0.01 -0.04 2.02 1.18 2b8wA1 PRO 241 HG2 -0.34 0.02 0.03 -0.04 2.03 1.69 2b8wA1 PRO 241 HG3 -0.50 0.07 0.07 -0.04 2.03 1.62 2b8wA1 PRO 241 HD2 -0.20 0.11 0.14 -0.04 3.68 3.69 2b8wA1 PRO 241 HD3 -0.16 0.08 0.28 -0.04 3.65 3.80 2b8wA1 VAL 242 H -0.13 0.19 -0.21 -0.55 8.24 7.54 2b8wA1 VAL 242 HA 0.01 0.14 0.74 -0.75 4.13 4.26 2b8wA1 VAL 242 HB -0.03 -0.11 -0.05 -0.04 2.12 1.89 2b8wA1 VAL 242 HG13 -0.09 0.04 -0.14 -0.04 0.97 0.75 2b8wA1 VAL 242 HG23 -0.11 0.01 -0.19 -0.04 0.95 0.63 2b8wA1 HIS 243 H 0.09 0.10 0.13 -0.55 8.41 8.19 2b8wA1 HIS 243 HA -0.04 0.18 0.56 -0.75 4.63 4.59 2b8wA1 HIS 243 HB2 -0.02 -0.03 0.02 -0.04 3.26 3.19 2b8wA1 HIS 243 HB3 -0.02 0.02 -0.02 -0.04 3.20 3.13 2b8wA1 HIS 243 HD2 -0.02 -0.12 -0.43 -0.04 6.97 6.35 2b8wA1 HIS 243 HE1 0.01 0.01 -0.00 -0.04 7.75 7.72 2b8wA1 ARG 244 H 0.04 -0.01 0.06 -0.55 8.46 7.99 2b8wA1 ARG 244 HA 0.01 0.01 0.50 -0.75 4.34 4.10 2b8wA1 ARG 244 HB2 -0.03 0.10 -0.09 -0.04 1.90 1.84 2b8wA1 ARG 244 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.69 2b8wA1 ARG 244 HG2 -0.02 0.02 0.05 -0.04 1.67 1.68 2b8wA1 ARG 244 HG3 -0.01 -0.05 0.12 -0.04 1.67 1.68 2b8wA1 ARG 244 HD2 -0.04 0.00 0.03 -0.04 3.22 3.17 2b8wA1 ARG 244 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.14 2b8wA1 ARG 245 H -0.01 0.07 0.16 -0.55 8.46 8.12 2b8wA1 ARG 245 HA -0.02 0.14 0.21 -0.75 4.34 3.91 2b8wA1 ARG 245 HB2 -0.02 -0.06 0.17 -0.04 1.90 1.95 2b8wA1 ARG 245 HB3 -0.02 0.01 0.10 -0.04 1.80 1.84 2b8wA1 ARG 245 HG2 -0.02 0.06 0.07 -0.04 1.67 1.74 2b8wA1 ARG 245 HG3 -0.01 -0.02 0.10 -0.04 1.67 1.69 2b8wA1 ARG 245 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.19 2b8wA1 ARG 245 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 2b8wA1 LYS 246 H -0.03 0.04 -0.37 -0.55 8.42 7.51 2b8wA1 LYS 246 HA -0.05 0.25 0.73 -0.75 4.32 4.50 2b8wA1 LYS 246 HB2 -0.04 -0.02 -0.06 -0.04 1.87 1.71 2b8wA1 LYS 246 HB3 -0.04 -0.11 -0.06 -0.04 1.79 1.54 2b8wA1 LYS 246 HG2 -0.05 -0.02 0.00 -0.04 1.46 1.36 2b8wA1 LYS 246 HG3 -0.05 0.07 0.03 -0.04 1.46 1.47 2b8wA1 LYS 246 HD2 -0.03 -0.00 -0.13 -0.04 1.69 1.49 2b8wA1 LYS 246 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 2b8wA1 LYS 246 HE2 -0.04 0.01 0.00 -0.04 2.99 2.92 2b8wA1 LYS 246 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.93 2b8wA1 LEU 247 H -0.08 0.21 0.10 -0.55 8.37 8.06 2b8wA1 LEU 247 HA -0.11 0.18 0.43 -0.75 4.35 4.11 2b8wA1 LEU 247 HB2 -0.11 0.05 -0.02 -0.04 1.64 1.52 2b8wA1 LEU 247 HB3 -0.16 -0.03 0.08 -0.04 1.64 1.50 2b8wA1 LEU 247 HG -0.09 0.04 -0.06 -0.04 1.64 1.48 2b8wA1 LEU 247 HD13 -0.11 0.01 -0.03 -0.04 0.93 0.76 2b8wA1 LEU 247 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.65 2b8wA1 ALA 248 H -0.07 0.11 -0.42 -0.55 8.40 7.48 2b8wA1 ALA 248 HA -0.08 0.07 0.12 -0.75 4.34 3.69 2b8wA1 ALA 248 HB3 -0.05 0.02 -0.02 -0.04 1.41 1.31 2b8wA1 GLN 249 H -0.07 0.13 -0.42 -0.55 8.47 7.56 2b8wA1 GLN 249 HA -0.04 0.19 0.71 -0.75 4.36 4.46 2b8wA1 GLN 249 HB2 -0.04 0.01 0.00 -0.04 2.15 2.09 2b8wA1 GLN 249 HB3 -0.03 0.01 0.14 -0.04 2.02 2.10 2b8wA1 GLN 249 HG2 -0.02 0.04 -0.01 -0.04 2.40 2.37 2b8wA1 GLN 249 HG3 -0.03 0.01 -0.14 -0.04 2.39 2.19 2b8wA1 GLN 249 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 2b8wA1 GLN 249 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.63 2b8wA1 LEU 250 H -0.10 0.31 -0.36 -0.55 8.37 7.68 2b8wA1 LEU 250 HA -0.09 0.05 -0.15 -0.75 4.35 3.40 2b8wA1 LEU 250 HB2 -0.20 0.15 0.06 -0.04 1.64 1.61 2b8wA1 LEU 250 HB3 -0.25 -0.03 0.04 -0.04 1.64 1.37 2b8wA1 LEU 250 HG -0.53 0.07 -0.03 -0.04 1.64 1.11 2b8wA1 LEU 250 HD13 -0.28 -0.01 -0.08 -0.04 0.93 0.51 2b8wA1 LEU 250 HD23 -0.89 -0.01 -0.06 -0.04 0.89 -0.11 2b8wA1 GLU 251 H -0.04 0.01 -0.15 -0.55 8.60 7.88 2b8wA1 GLU 251 HA 0.11 0.17 0.41 -0.75 4.29 4.22 2b8wA1 GLU 251 HB2 0.01 0.00 0.04 -0.04 2.09 2.11 2b8wA1 GLU 251 HB3 0.04 0.07 0.10 -0.04 1.99 2.17 2b8wA1 GLU 251 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.29 2b8wA1 GLU 251 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.31 2b8wA1 LYS 252 H 0.01 0.41 -0.34 -0.55 8.42 7.94 2b8wA1 LYS 252 HA 0.03 0.09 -0.18 -0.75 4.32 3.51 2b8wA1 LYS 252 HB2 0.00 0.11 -0.01 -0.04 1.87 1.92 2b8wA1 LYS 252 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 2b8wA1 LYS 252 HG2 0.01 -0.00 -0.11 -0.04 1.46 1.32 2b8wA1 LYS 252 HG3 -0.00 -0.05 -0.03 -0.04 1.46 1.33 2b8wA1 LYS 252 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.63 2b8wA1 LYS 252 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 2b8wA1 LYS 252 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2b8wA1 LYS 252 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2b8wA1 LEU 253 H 0.04 0.27 -0.15 -0.55 8.37 7.99 2b8wA1 LEU 253 HA 0.02 -0.00 0.58 -0.75 4.35 4.19 2b8wA1 LEU 253 HB2 0.04 0.09 0.01 -0.04 1.64 1.73 2b8wA1 LEU 253 HB3 0.03 0.03 -0.11 -0.04 1.64 1.54 2b8wA1 LEU 253 HG -0.02 0.04 -0.15 -0.04 1.64 1.47 2b8wA1 LEU 253 HD13 -0.04 -0.00 -0.13 -0.04 0.93 0.71 2b8wA1 LEU 253 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2b8wA1 GLN 254 H 0.03 0.04 0.17 -0.55 8.47 8.17 2b8wA1 GLN 254 HA 0.06 0.25 0.54 -0.75 4.36 4.46 2b8wA1 GLN 254 HB2 0.03 0.02 0.12 -0.04 2.15 2.28 2b8wA1 GLN 254 HB3 0.03 -0.20 -0.04 -0.04 2.02 1.77 2b8wA1 GLN 254 HG2 0.03 -0.03 0.08 -0.04 2.40 2.44 2b8wA1 GLN 254 HG3 0.04 0.13 0.01 -0.04 2.39 2.52 2b8wA1 GLN 254 HE21 0.02 -0.00 0.03 -0.04 6.97 6.97 2b8wA1 GLN 254 HE22 0.02 0.05 0.05 -0.04 7.69 7.77 2b8wA1 ASP 255 H 0.05 0.18 0.16 -0.55 8.40 8.25 2b8wA1 ASP 255 HA 0.10 0.12 -0.05 -0.75 4.63 4.05 2b8wA1 ASP 255 HB2 0.04 -0.02 0.16 -0.04 2.71 2.86 2b8wA1 ASP 255 HB3 0.06 0.03 0.06 -0.04 2.70 2.80 2b8wA1 GLU 256 H 0.03 0.01 -0.19 -0.55 8.60 7.90 2b8wA1 GLU 256 HA 0.03 0.18 0.36 -0.75 4.29 4.10 2b8wA1 GLU 256 HB2 0.02 -0.06 0.10 -0.04 2.09 2.11 2b8wA1 GLU 256 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 2b8wA1 GLU 256 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 2b8wA1 GLU 256 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 2b8wA1 GLU 257 H 0.03 0.27 -0.23 -0.55 8.60 8.12 2b8wA1 GLU 257 HA -0.02 0.08 0.38 -0.75 4.29 3.98 2b8wA1 GLU 257 HB2 0.01 0.13 0.07 -0.04 2.09 2.26 2b8wA1 GLU 257 HB3 -0.01 -0.05 0.10 -0.04 1.99 1.99 2b8wA1 GLU 257 HG2 -0.00 0.03 -0.03 -0.04 2.34 2.30 2b8wA1 GLU 257 HG3 0.01 -0.10 0.00 -0.04 2.34 2.22 2b8wA1 LEU 258 H 0.04 0.23 -0.51 -0.55 8.37 7.59 2b8wA1 LEU 258 HA -0.00 0.06 0.45 -0.75 4.35 4.11 2b8wA1 LEU 258 HB2 0.15 0.12 -0.01 -0.04 1.64 1.86 2b8wA1 LEU 258 HB3 0.18 0.01 0.11 -0.04 1.64 1.89 2b8wA1 LEU 258 HG 0.10 0.12 -0.27 -0.04 1.64 1.55 2b8wA1 LEU 258 HD13 0.33 -0.01 -0.13 -0.04 0.93 1.08 2b8wA1 LEU 258 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.72 2b8wA1 ASP 259 H 0.04 0.58 0.26 -0.55 8.40 8.73 2b8wA1 ASP 259 HA 0.07 0.11 0.61 -0.75 4.63 4.68 2b8wA1 ASP 259 HB2 0.18 0.07 -0.01 -0.04 2.71 2.91 2b8wA1 ASP 259 HB3 0.18 -0.04 0.14 -0.04 2.70 2.94 2b8wA1 PRO 260 HA 0.09 0.17 0.42 -0.51 4.44 4.60 2b8wA1 PRO 260 HB2 0.07 -0.02 -0.07 -0.04 2.28 2.22 2b8wA1 PRO 260 HB3 0.05 0.06 0.07 -0.04 2.02 2.16 2b8wA1 PRO 260 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 2b8wA1 PRO 260 HG3 0.04 0.16 0.12 -0.04 2.03 2.31 2b8wA1 PRO 260 HD2 0.12 0.00 0.23 -0.04 3.68 3.99 2b8wA1 PRO 260 HD3 0.05 0.25 0.32 -0.04 3.65 4.22 2b8wA1 GLU 261 H 0.13 0.14 -0.13 -0.55 8.60 8.19 2b8wA1 GLU 261 HA 0.07 0.15 0.67 -0.75 4.29 4.43 2b8wA1 GLU 261 HB2 0.08 0.06 0.08 -0.04 2.09 2.27 2b8wA1 GLU 261 HB3 0.13 -0.03 0.05 -0.04 1.99 2.10 2b8wA1 GLU 261 HG2 0.10 -0.04 -0.15 -0.04 2.34 2.21 2b8wA1 GLU 261 HG3 0.06 -0.01 0.02 -0.04 2.34 2.36 2b8wA1 PHE 262 H 0.29 0.11 -0.23 -0.55 8.34 7.96 2b8wA1 PHE 262 HA 0.14 -0.01 0.54 -0.75 4.62 4.54 2b8wA1 PHE 262 HB2 0.13 0.02 -0.04 -0.04 3.15 3.21 2b8wA1 PHE 262 HB3 0.11 0.21 0.11 -0.04 3.06 3.45 2b8wA1 PHE 262 HD2 0.17 0.07 -0.06 -0.04 7.28 7.42 2b8wA1 PHE 262 HE2 0.12 0.02 -0.08 -0.04 7.38 7.40 2b8wA1 PHE 262 HZ 0.31 0.00 -0.09 -0.04 7.32 7.50 2b8wA1 VAL 263 H 0.21 0.40 -0.28 -0.55 8.24 8.02 2b8wA1 VAL 263 HA -0.05 0.03 0.18 -0.75 4.13 3.54 2b8wA1 VAL 263 HB 0.08 0.14 0.16 -0.04 2.12 2.46 2b8wA1 VAL 263 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 2b8wA1 VAL 263 HG23 0.17 0.07 0.02 -0.04 0.95 1.17 2b8wA1 GLN 264 H 0.03 0.24 -0.40 -0.55 8.47 7.79 2b8wA1 GLN 264 HA -0.01 0.05 0.22 -0.75 4.36 3.87 2b8wA1 GLN 264 HB2 0.02 0.05 0.14 -0.04 2.15 2.32 2b8wA1 GLN 264 HB3 0.02 0.06 0.21 -0.04 2.02 2.27 2b8wA1 GLN 264 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 2b8wA1 GLN 264 HG3 0.00 -0.01 -0.10 -0.04 2.39 2.25 2b8wA1 GLN 264 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2b8wA1 GLN 264 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 2b8wA1 GLN 265 H -0.04 0.53 -0.05 -0.55 8.47 8.37 2b8wA1 GLN 265 HA -0.10 0.00 0.41 -0.75 4.36 3.92 2b8wA1 GLN 265 HB2 -0.09 0.02 0.26 -0.04 2.15 2.30 2b8wA1 GLN 265 HB3 -0.49 0.10 0.18 -0.04 2.02 1.76 2b8wA1 GLN 265 HG2 -0.11 -0.02 0.10 -0.04 2.40 2.32 2b8wA1 GLN 265 HG3 -0.03 0.04 0.11 -0.04 2.39 2.47 2b8wA1 GLN 265 HE21 0.10 -0.08 -0.13 -0.04 6.97 6.81 2b8wA1 GLN 265 HE22 0.01 0.03 -0.07 -0.04 7.69 7.63 2b8wA1 VAL 266 H -0.18 0.63 -0.14 -0.55 8.24 8.00 2b8wA1 VAL 266 HA 0.11 0.00 0.52 -0.75 4.13 4.01 2b8wA1 VAL 266 HB -0.27 0.14 0.10 -0.04 2.12 2.04 2b8wA1 VAL 266 HG13 -0.12 0.00 -0.18 -0.04 0.97 0.63 2b8wA1 VAL 266 HG23 -0.68 -0.01 -0.03 -0.04 0.95 0.19 2b8wA1 ALA 267 H -0.06 0.62 0.01 -0.55 8.40 8.41 2b8wA1 ALA 267 HA -0.04 0.03 0.47 -0.75 4.34 4.04 2b8wA1 ALA 267 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 2b8wA1 ASP 268 H -0.04 0.43 -0.32 -0.55 8.40 7.93 2b8wA1 ASP 268 HA 0.00 0.02 0.20 -0.75 4.63 4.10 2b8wA1 ASP 268 HB2 -0.00 0.08 0.18 -0.04 2.71 2.92 2b8wA1 ASP 268 HB3 0.12 -0.05 -0.03 -0.04 2.70 2.69 2b8wA1 PHE 269 H -0.11 0.60 0.04 -0.55 8.34 8.31 2b8wA1 PHE 269 HA -1.25 -0.00 0.59 -0.75 4.62 3.20 2b8wA1 PHE 269 HB2 -0.49 -0.01 0.09 -0.04 3.15 2.70 2b8wA1 PHE 269 HB3 -0.20 0.11 0.15 -0.04 3.06 3.07 2b8wA1 PHE 269 HD2 -0.56 0.01 -0.11 -0.04 7.28 6.58 2b8wA1 PHE 269 HE2 -0.12 0.02 -0.16 -0.04 7.38 7.08 2b8wA1 PHE 269 HZ -0.13 0.01 -0.15 -0.04 7.32 7.00 2b8wA1 CYS 270 H -0.10 0.73 -0.06 -0.55 8.50 8.53 2b8wA1 CYS 270 HA -0.79 0.00 0.51 -0.75 4.58 3.55 2b8wA1 CYS 270 HB2 -0.20 0.10 0.13 -0.04 2.97 2.96 2b8wA1 CYS 270 HB3 -0.55 0.01 -0.03 -0.04 2.97 2.36 2b8wA1 SER 271 H -0.21 0.53 -0.19 -0.55 8.46 8.04 2b8wA1 SER 271 HA -0.11 0.03 0.22 -0.75 4.49 3.87 2b8wA1 SER 271 HB2 0.01 -0.04 0.08 -0.04 3.95 3.96 2b8wA1 SER 271 HB3 -0.04 0.15 0.17 -0.04 3.93 4.18 2b8wA1 TYR 272 H -0.11 0.33 -0.37 -0.55 8.29 7.58 2b8wA1 TYR 272 HA -0.03 0.03 0.36 -0.75 4.56 4.16 2b8wA1 TYR 272 HB2 0.14 0.01 0.10 -0.04 3.06 3.26 2b8wA1 TYR 272 HB3 -0.19 0.10 0.16 -0.04 2.98 3.01 2b8wA1 TYR 272 HD2 0.03 0.01 -0.20 -0.04 7.15 6.95 2b8wA1 TYR 272 HE2 0.08 0.01 -0.12 -0.04 6.85 6.78 2b8wA1 ILE 273 H -0.43 0.59 -0.04 -0.55 8.25 7.82 2b8wA1 ILE 273 HA -0.20 -0.01 0.55 -0.75 4.18 3.77 2b8wA1 ILE 273 HB -0.73 0.13 0.16 -0.04 1.89 1.42 2b8wA1 ILE 273 HG12 -1.12 0.18 0.03 -0.04 1.49 0.54 2b8wA1 ILE 273 HG13 -0.87 -0.06 -0.05 -0.04 1.21 0.18 2b8wA1 ILE 273 HG23 -0.13 -0.01 -0.15 -0.04 0.93 0.61 2b8wA1 ILE 273 HD13 -0.13 -0.02 -0.08 -0.04 0.88 0.60 2b8wA1 PHE 274 H -0.50 0.65 -0.13 -0.55 8.34 7.81 2b8wA1 PHE 274 HA -0.05 0.01 0.29 -0.75 4.62 4.12 2b8wA1 PHE 274 HB2 -0.06 0.07 0.06 -0.04 3.15 3.18 2b8wA1 PHE 274 HB3 0.00 -0.09 -0.01 -0.04 3.06 2.92 2b8wA1 PHE 274 HD2 -0.16 -0.05 -0.09 -0.04 7.28 6.94 2b8wA1 PHE 274 HE2 -0.15 -0.03 -0.01 -0.04 7.38 7.16 2b8wA1 PHE 274 HZ -0.13 0.16 0.09 -0.04 7.32 7.39 2b8wA1 SER 275 H -0.06 0.28 -0.38 -0.55 8.46 7.76 2b8wA1 SER 275 HA 0.01 0.06 0.33 -0.75 4.49 4.14 2b8wA1 SER 275 HB2 -0.09 0.07 0.09 -0.04 3.95 3.98 2b8wA1 SER 275 HB3 -0.05 -0.08 -0.04 -0.04 3.93 3.72 2b8wA1 ASN 276 H -0.22 0.31 -0.15 -0.55 8.53 7.93 2b8wA1 ASN 276 HA -0.14 0.17 0.87 -0.75 4.76 4.91 2b8wA1 ASN 276 HB2 -0.95 0.16 0.03 -0.04 2.88 2.08 2b8wA1 ASN 276 HB3 -0.34 -0.08 -0.02 -0.04 2.79 2.31 2b8wA1 ASN 276 HD21 -0.15 -0.07 -0.10 -0.04 7.03 6.67 2b8wA1 ASN 276 HD22 -0.59 0.24 0.08 -0.04 7.74 7.43 2b8wA1 SER 277 H -0.09 0.38 0.04 -0.55 8.46 8.25 2b8wA1 SER 277 HA 0.02 -0.02 0.52 -0.75 4.49 4.25 2b8wA1 SER 277 HB2 0.05 0.21 0.13 -0.04 3.95 4.30 2b8wA1 SER 277 HB3 0.07 -0.02 -0.06 -0.04 3.93 3.88 2b8wA1 LYS 278 H 0.06 0.08 0.15 -0.55 8.42 8.15 2b8wA1 LYS 278 HA -0.01 0.10 0.47 -0.75 4.32 4.13 2b8wA1 LYS 278 HB2 0.03 -0.06 0.13 -0.04 1.87 1.93 2b8wA1 LYS 278 HB3 0.04 0.01 0.13 -0.04 1.79 1.93 2b8wA1 LYS 278 HG2 0.08 -0.11 -0.13 -0.04 1.46 1.26 2b8wA1 LYS 278 HG3 0.07 0.27 -0.06 -0.04 1.46 1.71 2b8wA1 LYS 278 HD2 0.08 0.03 0.06 -0.04 1.69 1.81 2b8wA1 LYS 278 HD3 0.08 -0.08 0.09 -0.04 1.68 1.73 2b8wA1 LYS 278 HE2 0.12 0.01 0.17 -0.04 2.99 3.26 2b8wA1 LYS 278 HE3 0.11 0.02 0.05 -0.04 2.99 3.13 2b8wA1 THR 279 H 0.02 0.06 0.09 -0.55 8.28 7.90 2b8wA1 THR 279 HA 0.10 0.08 0.55 -0.75 4.39 4.37 2b8wA1 THR 279 HB 0.08 -0.03 0.09 -0.04 4.32 4.42 2b8wA1 THR 279 HG23 0.11 0.04 0.02 -0.04 1.22 1.35 2b8wA1 LYS 280 H 0.10 0.63 0.47 -0.55 8.42 9.07 2b8wA1 LYS 280 HA 0.10 0.15 0.73 -0.75 4.32 4.54 2b8wA1 LYS 280 HB2 0.11 -0.11 0.13 -0.04 1.87 1.96 2b8wA1 LYS 280 HB3 0.09 0.01 0.21 -0.04 1.79 2.05 2b8wA1 LYS 280 HG2 0.09 -0.07 -0.08 -0.04 1.46 1.36 2b8wA1 LYS 280 HG3 0.08 0.01 -0.28 -0.04 1.46 1.23 2b8wA1 LYS 280 HD2 0.13 0.05 0.04 -0.04 1.69 1.87 2b8wA1 LYS 280 HD3 0.13 -0.09 -0.43 -0.04 1.68 1.26 2b8wA1 LYS 280 HE2 0.15 0.05 -0.26 -0.04 2.99 2.88 2b8wA1 LYS 280 HE3 0.14 -0.12 -0.04 -0.04 2.99 2.92 2b8wA1 THR 281 H 0.10 0.36 0.20 -0.55 8.28 8.39 2b8wA1 THR 281 HA 0.03 0.18 0.73 -0.75 4.39 4.57 2b8wA1 THR 281 HB 0.09 0.04 0.00 -0.04 4.32 4.41 2b8wA1 THR 281 HG23 0.04 -0.05 -0.22 -0.04 1.22 0.95 2b8wA1 LEU 282 H -0.05 0.66 0.18 -0.55 8.37 8.61 2b8wA1 LEU 282 HA -0.21 0.19 0.78 -0.75 4.35 4.36 2b8wA1 LEU 282 HB2 -0.12 -0.06 0.00 -0.04 1.64 1.42 2b8wA1 LEU 282 HB3 -0.18 -0.03 0.13 -0.04 1.64 1.53 2b8wA1 LEU 282 HG -0.05 0.07 -0.11 -0.04 1.64 1.52 2b8wA1 LEU 282 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.75 2b8wA1 LEU 282 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 2b8wA1 SER 283 H -0.73 0.14 0.07 -0.55 8.46 7.39 2b8wA1 SER 283 HA -0.46 0.11 0.24 -0.75 4.49 3.62 2b8wA1 SER 283 HB2 -0.33 -0.01 0.04 -0.04 3.95 3.61 2b8wA1 SER 283 HB3 -0.23 -0.00 -0.16 -0.04 3.93 3.49 2b8wA1 GLY 284 H -0.08 0.20 0.08 -0.55 8.43 8.09 2b8wA1 GLY 284 HA2 -0.04 -0.00 0.36 -0.51 4.01 3.82 2b8wA1 GLY 284 HA3 -0.06 0.11 0.58 -0.51 4.01 4.12 2b8wA1 GLY 285 H -0.08 0.53 -0.56 -0.55 8.43 7.77 2b8wA1 GLY 285 HA2 -0.00 0.10 0.13 -0.51 4.01 3.73 2b8wA1 GLY 285 HA3 -0.00 0.06 0.04 -0.51 4.01 3.59 2b8wA1 ILE 286 H -0.05 0.09 -0.20 -0.55 8.25 7.54 2b8wA1 ILE 286 HA -0.02 0.05 0.41 -0.75 4.18 3.88 2b8wA1 ILE 286 HB -0.05 -0.04 0.01 -0.04 1.89 1.77 2b8wA1 ILE 286 HG12 -0.03 0.02 -0.06 -0.04 1.49 1.38 2b8wA1 ILE 286 HG13 -0.04 0.03 -0.12 -0.04 1.21 1.03 2b8wA1 ILE 286 HG23 -0.02 0.03 -0.11 -0.04 0.93 0.79 2b8wA1 ILE 286 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.76 2b8wA1 GLN 287 H -0.00 0.07 0.20 -0.55 8.47 8.19 2b8wA1 GLN 287 HA 0.02 0.27 0.58 -0.75 4.36 4.47 2b8wA1 GLN 287 HB2 0.00 -0.09 0.16 -0.04 2.15 2.18 2b8wA1 GLN 287 HB3 0.02 0.03 0.01 -0.04 2.02 2.03 2b8wA1 GLN 287 HG2 0.05 0.09 -0.03 -0.04 2.40 2.47 2b8wA1 GLN 287 HG3 0.02 0.05 0.02 -0.04 2.39 2.45 2b8wA1 GLN 287 HE21 0.05 -0.04 0.01 -0.04 6.97 6.95 2b8wA1 GLN 287 HE22 0.05 0.05 0.00 -0.04 7.69 7.74 2b8wA1 VAL 288 H 0.03 0.89 0.27 -0.55 8.24 8.88 2b8wA1 VAL 288 HA 0.00 -0.03 0.52 -0.75 4.13 3.87 2b8wA1 VAL 288 HB 0.05 0.07 -0.00 -0.04 2.12 2.19 2b8wA1 VAL 288 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.80 2b8wA1 VAL 288 HG23 0.02 0.00 -0.28 -0.04 0.95 0.65 2b8wA1 ASN 289 H -0.00 0.07 0.14 -0.55 8.53 8.19 2b8wA1 ASN 289 HA 0.01 0.30 0.45 -0.75 4.76 4.76 2b8wA1 ASN 289 HB2 -0.01 0.05 -0.08 -0.04 2.88 2.80 2b8wA1 ASN 289 HB3 -0.02 0.04 -0.25 -0.04 2.79 2.52 2b8wA1 ASN 289 HD21 -0.01 -0.11 0.02 -0.04 7.03 6.89 2b8wA1 ASN 289 HD22 -0.02 0.39 0.09 -0.04 7.74 8.16 2b8wA1 GLY 290 H 0.00 0.68 0.22 -0.55 8.43 8.79 2b8wA1 GLY 290 HA2 0.02 -0.10 0.20 -0.51 4.01 3.62 2b8wA1 GLY 290 HA3 0.01 0.44 0.54 -0.51 4.01 4.49 2b8wA1 PRO 291 HA -0.01 0.03 0.34 -0.51 4.44 4.28 2b8wA1 PRO 291 HB2 -0.01 -0.00 -0.03 -0.04 2.28 2.19 2b8wA1 PRO 291 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 2b8wA1 PRO 291 HG2 -0.01 0.03 -0.01 -0.04 2.03 2.00 2b8wA1 PRO 291 HG3 -0.00 0.21 0.04 -0.04 2.03 2.23 2b8wA1 PRO 291 HD2 -0.00 0.04 0.02 -0.04 3.68 3.70 2b8wA1 PRO 291 HD3 0.00 0.30 0.07 -0.04 3.65 3.99 2b8wA1 ARG 292 H -0.01 0.18 -0.32 -0.55 8.46 7.75 2b8wA1 ARG 292 HA -0.03 0.06 0.55 -0.75 4.34 4.16 2b8wA1 ARG 292 HB2 -0.01 -0.03 0.16 -0.04 1.90 1.98 2b8wA1 ARG 292 HB3 -0.02 0.05 0.01 -0.04 1.80 1.80 2b8wA1 ARG 292 HG2 -0.03 0.01 -0.01 -0.04 1.67 1.59 2b8wA1 ARG 292 HG3 -0.02 -0.07 -0.04 -0.04 1.67 1.50 2b8wA1 ARG 292 HD2 -0.01 -0.06 0.10 -0.04 3.22 3.21 2b8wA1 ARG 292 HD3 -0.02 0.05 -0.10 -0.04 3.22 3.10 2b8wA1 LEU 293 H 0.01 0.65 -0.07 -0.55 8.37 8.41 2b8wA1 LEU 293 HA 0.02 0.08 0.46 -0.75 4.35 4.16 2b8wA1 LEU 293 HB2 0.04 0.08 -0.00 -0.04 1.64 1.71 2b8wA1 LEU 293 HB3 0.03 0.06 0.09 -0.04 1.64 1.78 2b8wA1 LEU 293 HG 0.05 -0.10 -0.15 -0.04 1.64 1.40 2b8wA1 LEU 293 HD13 0.08 0.01 0.03 -0.04 0.93 1.01 2b8wA1 LEU 293 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.82 2b8wA1 GLU 294 H 0.00 0.75 -0.04 -0.55 8.60 8.77 2b8wA1 GLU 294 HA -0.00 -0.06 0.36 -0.75 4.29 3.84 2b8wA1 GLU 294 HB2 -0.00 0.03 0.05 -0.04 2.09 2.13 2b8wA1 GLU 294 HB3 -0.01 0.17 0.09 -0.04 1.99 2.20 2b8wA1 GLU 294 HG2 -0.02 -0.02 -0.36 -0.04 2.34 1.90 2b8wA1 GLU 294 HG3 -0.01 -0.12 -0.00 -0.04 2.34 2.16 2b8wA1 SER 295 H -0.03 0.48 -0.30 -0.55 8.46 8.06 2b8wA1 SER 295 HA -0.06 -0.02 0.58 -0.75 4.49 4.24 2b8wA1 SER 295 HB2 -0.05 -0.01 0.11 -0.04 3.95 3.96 2b8wA1 SER 295 HB3 -0.06 0.13 0.16 -0.04 3.93 4.12 2b8wA1 LEU 296 H -0.07 0.52 -0.16 -0.55 8.37 8.11 2b8wA1 LEU 296 HA -0.38 0.02 0.56 -0.75 4.35 3.80 2b8wA1 LEU 296 HB2 -0.02 0.12 0.23 -0.04 1.64 1.93 2b8wA1 LEU 296 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.51 2b8wA1 LEU 296 HG -0.06 0.10 0.05 -0.04 1.64 1.68 2b8wA1 LEU 296 HD13 0.10 0.02 -0.01 -0.04 0.93 0.99 2b8wA1 LEU 296 HD23 -0.21 -0.02 0.03 -0.04 0.89 0.64 2b8wA1 VAL 297 H -0.02 0.71 -0.02 -0.55 8.24 8.36 2b8wA1 VAL 297 HA 0.07 0.02 0.48 -0.75 4.13 3.95 2b8wA1 VAL 297 HB 0.00 0.13 0.15 -0.04 2.12 2.37 2b8wA1 VAL 297 HG13 0.02 -0.04 -0.14 -0.04 0.97 0.77 2b8wA1 VAL 297 HG23 0.06 0.04 -0.03 -0.04 0.95 0.98 2b8wA1 LEU 298 H -0.05 0.55 -0.17 -0.55 8.37 8.16 2b8wA1 LEU 298 HA -0.03 -0.06 0.38 -0.75 4.35 3.89 2b8wA1 LEU 298 HB2 -0.06 0.13 0.09 -0.04 1.64 1.76 2b8wA1 LEU 298 HB3 -0.04 -0.04 -0.10 -0.04 1.64 1.42 2b8wA1 LEU 298 HG -0.03 0.14 0.08 -0.04 1.64 1.79 2b8wA1 LEU 298 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2b8wA1 LEU 298 HD23 -0.03 -0.04 -0.01 -0.04 0.89 0.77 2b8wA1 THR 299 H -0.14 0.63 -0.08 -0.55 8.28 8.13 2b8wA1 THR 299 HA -0.09 -0.01 0.60 -0.75 4.39 4.14 2b8wA1 THR 299 HB -0.49 0.07 0.17 -0.04 4.32 4.04 2b8wA1 THR 299 HG23 -0.14 -0.01 -0.10 -0.04 1.22 0.93 2b8wA1 TYR 300 H -0.16 0.65 -0.12 -0.55 8.29 8.11 2b8wA1 TYR 300 HA -0.02 0.13 0.52 -0.75 4.56 4.44 2b8wA1 TYR 300 HB2 0.02 0.05 0.08 -0.04 3.06 3.17 2b8wA1 TYR 300 HB3 0.02 -0.08 -0.00 -0.04 2.98 2.87 2b8wA1 TYR 300 HD2 0.03 -0.01 -0.13 -0.04 7.15 7.01 2b8wA1 TYR 300 HE2 0.05 0.08 -0.08 -0.04 6.85 6.86 2b8wA1 VAL 301 H 0.05 0.63 -0.03 -0.55 8.24 8.35 2b8wA1 VAL 301 HA -0.03 0.00 0.56 -0.75 4.13 3.91 2b8wA1 VAL 301 HB -0.01 0.11 0.16 -0.04 2.12 2.34 2b8wA1 VAL 301 HG13 -0.03 -0.06 -0.13 -0.04 0.97 0.70 2b8wA1 VAL 301 HG23 0.03 -0.00 -0.01 -0.04 0.95 0.92 2b8wA1 ASN 302 H -0.03 0.55 -0.26 -0.55 8.53 8.25 2b8wA1 ASN 302 HA -0.06 -0.01 0.38 -0.75 4.76 4.32 2b8wA1 ASN 302 HB2 -0.04 0.20 0.09 -0.04 2.88 3.09 2b8wA1 ASN 302 HB3 -0.04 -0.06 -0.11 -0.04 2.79 2.55 2b8wA1 ASN 302 HD21 -0.03 -0.10 -0.03 -0.04 7.03 6.83 2b8wA1 ASN 302 HD22 -0.04 -0.01 -0.03 -0.04 7.74 7.63 2b8wA1 ALA 303 H -0.02 0.40 -0.25 -0.55 8.40 7.99 2b8wA1 ALA 303 HA -0.04 0.04 0.66 -0.75 4.34 4.25 2b8wA1 ALA 303 HB3 0.03 0.05 0.16 -0.04 1.41 1.61 2b8wA1 ILE 304 H -0.16 0.42 -0.21 -0.55 8.25 7.76 2b8wA1 ILE 304 HA -0.63 0.05 0.40 -0.75 4.18 3.25 2b8wA1 ILE 304 HB -0.34 0.14 0.23 -0.04 1.89 1.88 2b8wA1 ILE 304 HG12 -0.86 -0.10 0.03 -0.04 1.49 0.53 2b8wA1 ILE 304 HG13 -0.26 0.09 0.04 -0.04 1.21 1.04 2b8wA1 ILE 304 HG23 -1.33 -0.05 -0.02 -0.04 0.93 -0.51 2b8wA1 ILE 304 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.73 2b8wA1 SER 305 H -0.17 0.32 -0.25 -0.55 8.46 7.81 2b8wA1 SER 305 HA -0.16 -0.01 0.04 -0.75 4.49 3.61 2b8wA1 SER 305 HB2 -0.08 0.05 0.17 -0.04 3.95 4.05 2b8wA1 SER 305 HB3 -0.07 -0.08 0.18 -0.04 3.93 3.92 2b8wA1 SER 306 H -0.13 0.26 -0.77 -0.55 8.46 7.27 2b8wA1 SER 306 HA -0.04 0.11 0.45 -0.75 4.49 4.25 2b8wA1 SER 306 HB2 -0.03 -0.10 -0.04 -0.04 3.95 3.74 2b8wA1 SER 306 HB3 -0.05 0.23 0.02 -0.04 3.93 4.09 2b8wA1 GLY 307 H -0.07 0.14 -0.05 -0.55 8.43 7.91 2b8wA1 GLY 307 HA2 0.01 -0.04 0.34 -0.51 4.01 3.82 2b8wA1 GLY 307 HA3 0.00 0.17 0.85 -0.51 4.01 4.53 2b8wA1 ASP 308 H 0.00 0.16 0.10 -0.55 8.40 8.11 2b8wA1 ASP 308 HA 0.16 0.01 0.17 -0.75 4.63 4.21 2b8wA1 ASP 308 HB2 0.07 -0.08 -0.45 -0.04 2.71 2.21 2b8wA1 ASP 308 HB3 0.05 0.16 -0.07 -0.04 2.70 2.80