============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 4 1.000 23.635 37.402 62.749 -99.200 -91.000 PHE 17 1.000 15.717 39.480 67.396 -99.200 -91.000 TYR 31 0.840 34.935 57.397 70.692 -99.200 -91.000 TYR 32 0.840 30.013 59.803 73.242 -99.200 -91.000 TYR 45 0.840 32.946 47.506 66.561 -99.200 -91.000 PHE 59 1.000 14.794 50.569 67.523 -99.200 -91.000 TYR 66 0.840 21.634 52.698 86.013 -99.200 -91.000 TYR 69 0.840 27.125 56.945 97.348 -99.200 -91.000 PHE 73 1.000 31.714 58.253 86.951 -99.200 -91.000 PHE 77 1.000 31.285 59.363 80.634 -99.200 -91.000 PHE 85 1.000 27.175 59.586 85.860 -99.200 -91.000 PHE 90 1.000 27.254 49.675 90.022 -99.200 -91.000 PHE 106 1.000 12.836 51.568 76.658 -99.200 -91.000 TYR 132 0.840 8.024 47.433 72.619 -99.200 -91.000 PHE 133 1.000 9.907 46.801 64.814 -99.200 -91.000 TRP 137 1.040 3.425 40.651 59.848 -99.200 -91.000 TRP6 137 1.020 5.723 40.732 59.311 -99.200 -91.000 PHE 141 1.000 2.940 36.583 56.625 -99.200 -91.000 PHE 145 1.000 -5.198 30.052 52.523 -99.200 -91.000 TYR 149 0.840 3.059 24.531 54.774 -99.200 -91.000 PHE 151 1.000 12.861 25.362 60.021 -99.200 -91.000 TYR 152 0.840 13.681 19.318 55.171 -99.200 -91.000 TYR 167 0.840 -0.641 30.595 49.431 -99.200 -91.000 PHE 171 1.000 4.939 40.069 50.123 -99.200 -91.000 HIS 173 0.900 12.523 36.514 44.944 -99.200 -91.000 PHE 180 1.000 28.385 34.542 49.372 -99.200 -91.000 PHE 183 1.000 21.855 35.243 48.994 -99.200 -91.000 TYR 190 0.840 7.867 44.435 60.494 -99.200 -91.000 PHE 219 1.000 20.391 43.381 54.662 -99.200 -91.000 TRP 222 1.040 23.832 40.016 48.341 -99.200 -91.000 TRP6 222 1.020 24.364 38.973 50.395 -99.200 -91.000 PHE 230 1.000 2.258 40.048 40.797 -99.200 -91.000 HIS 234 0.900 3.889 28.394 51.899 -99.200 -91.000 PHE 238 1.000 10.848 34.167 64.050 -99.200 -91.000 TYR 244 0.840 22.507 36.002 72.014 -99.200 -91.000 PHE 259 1.000 34.591 44.320 76.761 -99.200 -91.000 TYR 265 0.840 36.715 51.923 79.429 -99.200 -91.000 HIS 280 0.900 22.297 42.809 72.626 -99.200 -91.000 TYR 283 0.840 9.508 38.877 73.487 -99.200 -91.000 TYR 290 0.840 1.319 41.223 67.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c8oA1 MET 1 HA -0.02 -0.03 0.17 -0.75 4.52 3.88 1c8oA1 MET 1 HB2 -0.04 -0.11 0.01 -0.04 2.15 1.97 1c8oA1 MET 1 HB3 -0.01 0.21 -0.08 -0.04 2.03 2.11 1c8oA1 MET 1 HG2 -0.13 -0.02 -0.08 -0.04 2.63 2.36 1c8oA1 MET 1 HG3 -0.12 -0.06 -0.45 -0.04 2.56 1.89 1c8oA1 MET 1 HE3 -0.30 -0.01 -0.03 -0.04 2.10 1.73 1c8oA1 ASP 2 H 0.01 0.26 0.12 -0.55 8.40 8.25 1c8oA1 ASP 2 HA 0.03 0.12 0.40 -0.75 4.63 4.42 1c8oA1 ASP 2 HB2 0.04 0.05 0.04 -0.04 2.71 2.80 1c8oA1 ASP 2 HB3 0.01 0.04 0.13 -0.04 2.70 2.83 1c8oA1 ILE 3 H 0.08 0.17 -0.21 -0.55 8.25 7.74 1c8oA1 ILE 3 HA 0.01 0.11 0.40 -0.75 4.18 3.94 1c8oA1 ILE 3 HB 0.02 0.00 -0.01 -0.04 1.89 1.86 1c8oA1 ILE 3 HG12 -0.02 0.02 -0.05 -0.04 1.49 1.40 1c8oA1 ILE 3 HG13 0.18 0.01 -0.03 -0.04 1.21 1.33 1c8oA1 ILE 3 HG23 -0.08 -0.01 -0.21 -0.04 0.93 0.59 1c8oA1 ILE 3 HD13 -0.08 0.02 -0.07 -0.04 0.88 0.71 1c8oA1 PHE 4 H 0.13 0.15 -0.37 -0.55 8.34 7.69 1c8oA1 PHE 4 HA -0.12 -0.02 0.35 -0.75 4.62 4.07 1c8oA1 PHE 4 HB2 -0.10 -0.08 0.02 -0.04 3.15 2.95 1c8oA1 PHE 4 HB3 -0.08 0.26 0.12 -0.04 3.06 3.32 1c8oA1 PHE 4 HD2 -0.08 -0.00 -0.15 -0.04 7.28 7.01 1c8oA1 PHE 4 HE2 -0.02 0.02 -0.11 -0.04 7.38 7.23 1c8oA1 PHE 4 HZ -0.01 0.05 -0.05 -0.04 7.32 7.27 1c8oA1 ARG 5 H 0.13 0.76 -0.02 -0.55 8.46 8.78 1c8oA1 ARG 5 HA -0.02 0.05 0.30 -0.75 4.34 3.91 1c8oA1 ARG 5 HB2 0.05 0.08 0.08 -0.04 1.90 2.07 1c8oA1 ARG 5 HB3 -0.00 0.06 0.09 -0.04 1.80 1.91 1c8oA1 ARG 5 HG2 -0.01 -0.02 -0.06 -0.04 1.67 1.55 1c8oA1 ARG 5 HG3 -0.01 -0.04 -0.04 -0.04 1.67 1.54 1c8oA1 ARG 5 HD2 -0.00 -0.03 -0.14 -0.04 3.22 3.00 1c8oA1 ARG 5 HD3 0.06 0.10 0.08 -0.04 3.22 3.42 1c8oA1 GLU 6 H -0.04 0.61 -0.28 -0.55 8.60 8.34 1c8oA1 GLU 6 HA -0.06 0.03 0.34 -0.75 4.29 3.85 1c8oA1 GLU 6 HB2 -0.05 0.09 0.18 -0.04 2.09 2.27 1c8oA1 GLU 6 HB3 -0.04 -0.12 -0.03 -0.04 1.99 1.76 1c8oA1 GLU 6 HG2 -0.01 0.18 0.06 -0.04 2.34 2.53 1c8oA1 GLU 6 HG3 0.00 -0.06 -0.07 -0.04 2.34 2.17 1c8oA1 ILE 7 H -0.15 0.70 0.01 -0.55 8.25 8.26 1c8oA1 ILE 7 HA -0.10 -0.05 0.40 -0.75 4.18 3.67 1c8oA1 ILE 7 HB -0.33 0.03 0.12 -0.04 1.89 1.68 1c8oA1 ILE 7 HG12 -0.15 0.24 0.07 -0.04 1.49 1.61 1c8oA1 ILE 7 HG13 -0.25 -0.08 -0.07 -0.04 1.21 0.77 1c8oA1 ILE 7 HG23 -0.31 -0.01 -0.18 -0.04 0.93 0.39 1c8oA1 ILE 7 HD13 -0.06 -0.04 -0.04 -0.04 0.88 0.70 1c8oA1 ALA 8 H -0.49 0.84 -0.12 -0.55 8.40 8.09 1c8oA1 ALA 8 HA -0.25 0.02 0.26 -0.75 4.34 3.62 1c8oA1 ALA 8 HB3 -0.65 -0.01 -0.00 -0.04 1.41 0.70 1c8oA1 SER 9 H -0.16 0.45 -0.40 -0.55 8.46 7.80 1c8oA1 SER 9 HA -0.06 -0.04 0.37 -0.75 4.49 4.00 1c8oA1 SER 9 HB2 -0.06 -0.01 0.05 -0.04 3.95 3.89 1c8oA1 SER 9 HB3 -0.07 0.11 0.19 -0.04 3.93 4.13 1c8oA1 SER 10 H -0.07 0.44 -0.12 -0.55 8.46 8.17 1c8oA1 SER 10 HA -0.02 0.01 0.50 -0.75 4.49 4.22 1c8oA1 SER 10 HB2 -0.01 -0.08 0.06 -0.04 3.95 3.88 1c8oA1 SER 10 HB3 -0.03 -0.05 0.11 -0.04 3.93 3.92 1c8oA1 MET 11 H -0.03 0.38 -0.14 -0.55 8.47 8.13 1c8oA1 MET 11 HA 0.00 0.17 0.92 -0.75 4.52 4.86 1c8oA1 MET 11 HB2 0.03 -0.01 0.11 -0.04 2.15 2.24 1c8oA1 MET 11 HB3 0.03 -0.06 0.03 -0.04 2.03 1.99 1c8oA1 MET 11 HG2 0.02 0.12 0.10 -0.04 2.63 2.82 1c8oA1 MET 11 HG3 0.02 0.04 0.03 -0.04 2.56 2.61 1c8oA1 MET 11 HE3 0.11 0.02 -0.03 -0.04 2.10 2.17 1c8oA1 LYS 12 H -0.01 0.27 -0.23 -0.55 8.42 7.90 1c8oA1 LYS 12 HA -0.01 0.07 0.45 -0.75 4.32 4.07 1c8oA1 GLY 13 H 0.01 0.11 0.19 -0.55 8.43 8.19 1c8oA1 GLY 13 HA2 0.03 -0.01 0.36 -0.51 4.01 3.88 1c8oA1 GLY 13 HA3 0.02 0.08 0.54 -0.51 4.01 4.14 1c8oA1 GLU 14 H 0.02 0.38 -0.15 -0.55 8.60 8.29 1c8oA1 GLU 14 HA 0.03 0.13 0.99 -0.75 4.29 4.68 1c8oA1 GLU 14 HB2 0.04 0.13 -0.02 -0.04 2.09 2.20 1c8oA1 GLU 14 HB3 0.04 -0.02 0.04 -0.04 1.99 2.00 1c8oA1 GLU 14 HG2 0.02 -0.02 -0.11 -0.04 2.34 2.19 1c8oA1 GLU 14 HG3 0.02 0.08 -0.46 -0.04 2.34 1.94 1c8oA1 ASN 15 H 0.03 0.09 0.14 -0.55 8.53 8.25 1c8oA1 ASN 15 HA 0.04 0.03 0.37 -0.75 4.76 4.45 1c8oA1 ASN 15 HB2 0.06 -0.00 0.10 -0.04 2.88 3.00 1c8oA1 ASN 15 HB3 0.08 -0.01 -0.05 -0.04 2.79 2.77 1c8oA1 ASN 15 HD21 -0.11 0.01 -0.01 -0.04 7.03 6.88 1c8oA1 ASN 15 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.62 1c8oA1 VAL 16 H 0.13 0.26 0.21 -0.55 8.24 8.29 1c8oA1 VAL 16 HA 0.31 0.10 0.63 -0.75 4.13 4.41 1c8oA1 VAL 16 HB 0.03 0.16 -0.11 -0.04 2.12 2.16 1c8oA1 VAL 16 HG13 0.01 0.02 0.01 -0.04 0.97 0.96 1c8oA1 VAL 16 HG23 -0.21 -0.05 -0.22 -0.04 0.95 0.43 1c8oA1 PHE 17 H 0.27 0.22 -0.08 -0.55 8.34 8.19 1c8oA1 PHE 17 HA 0.15 0.11 0.56 -0.75 4.62 4.68 1c8oA1 PHE 17 HB2 0.16 0.08 -0.27 -0.04 3.15 3.08 1c8oA1 PHE 17 HB3 0.20 -0.04 -0.13 -0.04 3.06 3.05 1c8oA1 PHE 17 HD2 0.12 -0.02 -0.13 -0.04 7.28 7.21 1c8oA1 PHE 17 HE2 0.06 0.11 -0.15 -0.04 7.38 7.37 1c8oA1 PHE 17 HZ 0.04 -0.02 -0.07 -0.04 7.32 7.23 1c8oA1 ILE 18 H 0.00 0.21 0.06 -0.55 8.25 7.97 1c8oA1 ILE 18 HA -0.03 0.25 0.86 -0.75 4.18 4.50 1c8oA1 ILE 18 HB -0.27 -0.08 -0.04 -0.04 1.89 1.47 1c8oA1 ILE 18 HG12 0.17 0.02 -0.07 -0.04 1.49 1.56 1c8oA1 ILE 18 HG13 -0.06 0.02 -0.41 -0.04 1.21 0.72 1c8oA1 ILE 18 HG23 -0.36 0.01 -0.27 -0.04 0.93 0.28 1c8oA1 ILE 18 HD13 0.00 -0.00 -0.18 -0.04 0.88 0.66 1c8oA1 SER 19 H 0.13 0.14 -0.06 -0.55 8.46 8.13 1c8oA1 SER 19 HA -0.09 0.30 0.88 -0.75 4.49 4.83 1c8oA1 SER 19 HB2 -0.03 0.13 -0.15 -0.04 3.95 3.86 1c8oA1 SER 19 HB3 0.19 -0.02 0.06 -0.04 3.93 4.11 1c8oA1 PRO 20 HA -0.04 -0.03 0.26 -0.51 4.44 4.12 1c8oA1 PRO 20 HB2 -0.06 0.09 0.01 -0.04 2.28 2.28 1c8oA1 PRO 20 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 1c8oA1 PRO 20 HG2 -0.11 0.10 0.01 -0.04 2.03 1.98 1c8oA1 PRO 20 HG3 -0.06 -0.04 -0.01 -0.04 2.03 1.87 1c8oA1 PRO 20 HD2 -0.10 0.17 0.07 -0.04 3.68 3.79 1c8oA1 PRO 20 HD3 -0.10 0.20 -0.18 -0.04 3.65 3.53 1c8oA1 PRO 21 HA 0.04 0.07 0.42 -0.51 4.44 4.47 1c8oA1 PRO 21 HB2 0.15 0.12 -0.06 -0.04 2.28 2.45 1c8oA1 PRO 21 HB3 0.01 0.02 0.02 -0.04 2.02 2.03 1c8oA1 PRO 21 HG2 0.19 -0.09 -0.01 -0.04 2.03 2.07 1c8oA1 PRO 21 HG3 0.00 0.10 -0.05 -0.04 2.03 2.04 1c8oA1 PRO 21 HD2 0.00 -0.18 -0.84 -0.04 3.68 2.62 1c8oA1 PRO 21 HD3 -0.05 0.15 -0.05 -0.04 3.65 3.66 1c8oA1 SER 22 H 0.15 0.21 -0.08 -0.55 8.46 8.19 1c8oA1 SER 22 HA 0.12 0.11 0.27 -0.75 4.49 4.24 1c8oA1 SER 22 HB2 0.17 0.01 0.00 -0.04 3.95 4.09 1c8oA1 SER 22 HB3 0.33 -0.01 0.01 -0.04 3.93 4.22 1c8oA1 ILE 23 H 0.08 0.33 -0.36 -0.55 8.25 7.75 1c8oA1 ILE 23 HA 0.07 0.02 0.34 -0.75 4.18 3.86 1c8oA1 ILE 23 HB -0.05 0.09 -0.01 -0.04 1.89 1.88 1c8oA1 ILE 23 HG12 -0.26 0.01 -0.10 -0.04 1.49 1.10 1c8oA1 ILE 23 HG13 -0.31 -0.00 -0.13 -0.04 1.21 0.72 1c8oA1 ILE 23 HG23 -0.06 -0.00 -0.22 -0.04 0.93 0.61 1c8oA1 ILE 23 HD13 -0.48 -0.02 -0.18 -0.04 0.88 0.17 1c8oA1 SER 24 H 0.04 0.64 -0.03 -0.55 8.46 8.56 1c8oA1 SER 24 HA 0.05 0.01 0.38 -0.75 4.49 4.17 1c8oA1 SER 24 HB2 0.05 0.00 0.12 -0.04 3.95 4.09 1c8oA1 SER 24 HB3 0.04 0.00 0.06 -0.04 3.93 4.00 1c8oA1 SER 25 H 0.06 0.53 -0.52 -0.55 8.46 7.99 1c8oA1 SER 25 HA 0.05 -0.02 0.30 -0.75 4.49 4.07 1c8oA1 SER 25 HB2 0.08 0.05 -0.05 -0.04 3.95 3.98 1c8oA1 SER 25 HB3 0.07 0.24 0.16 -0.04 3.93 4.36 1c8oA1 VAL 26 H 0.06 0.39 -0.11 -0.55 8.24 8.03 1c8oA1 VAL 26 HA 0.06 0.08 0.47 -0.75 4.13 3.98 1c8oA1 VAL 26 HB 0.07 -0.10 -0.05 -0.04 2.12 2.00 1c8oA1 VAL 26 HG13 0.07 0.07 -0.14 -0.04 0.97 0.93 1c8oA1 VAL 26 HG23 0.07 0.05 -0.06 -0.04 0.95 0.98 1c8oA1 LEU 27 H 0.04 0.52 -0.09 -0.55 8.37 8.29 1c8oA1 LEU 27 HA 0.04 -0.05 0.26 -0.75 4.35 3.84 1c8oA1 LEU 27 HB2 0.02 0.16 0.07 -0.04 1.64 1.85 1c8oA1 LEU 27 HB3 0.01 0.02 -0.06 -0.04 1.64 1.57 1c8oA1 LEU 27 HG -0.01 0.09 -0.02 -0.04 1.64 1.66 1c8oA1 LEU 27 HD13 -0.23 -0.01 -0.09 -0.04 0.93 0.55 1c8oA1 LEU 27 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.75 1c8oA1 THR 28 H 0.01 0.41 -0.67 -0.55 8.28 7.48 1c8oA1 THR 28 HA -0.10 -0.00 0.38 -0.75 4.39 3.91 1c8oA1 THR 28 HB -0.03 0.25 0.06 -0.04 4.32 4.55 1c8oA1 THR 28 HG23 -0.32 -0.04 -0.17 -0.04 1.22 0.65 1c8oA1 ILE 29 H 0.04 0.37 -0.09 -0.55 8.25 8.01 1c8oA1 ILE 29 HA 0.25 0.05 0.43 -0.75 4.18 4.15 1c8oA1 ILE 29 HB 0.11 0.06 0.26 -0.04 1.89 2.27 1c8oA1 ILE 29 HG12 0.12 0.02 0.04 -0.04 1.49 1.63 1c8oA1 ILE 29 HG13 0.08 0.26 0.17 -0.04 1.21 1.69 1c8oA1 ILE 29 HG23 0.22 -0.03 -0.10 -0.04 0.93 0.98 1c8oA1 ILE 29 HD13 0.06 -0.04 -0.02 -0.04 0.88 0.84 1c8oA1 LEU 30 H 0.09 0.51 -0.05 -0.55 8.37 8.38 1c8oA1 LEU 30 HA 0.11 -0.05 0.20 -0.75 4.35 3.86 1c8oA1 LEU 30 HB2 0.08 0.08 0.01 -0.04 1.64 1.77 1c8oA1 LEU 30 HB3 0.18 0.03 -0.16 -0.04 1.64 1.65 1c8oA1 LEU 30 HG -0.22 -0.01 -0.07 -0.04 1.64 1.30 1c8oA1 LEU 30 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.80 1c8oA1 LEU 30 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.70 1c8oA1 TYR 31 H 0.13 0.30 -0.79 -0.55 8.29 7.38 1c8oA1 TYR 31 HA 0.03 -0.04 0.31 -0.75 4.56 4.11 1c8oA1 TYR 31 HB2 -0.06 0.06 -0.02 -0.04 3.06 3.00 1c8oA1 TYR 31 HB3 -0.26 0.18 0.14 -0.04 2.98 3.00 1c8oA1 TYR 31 HD2 -0.20 0.04 -0.10 -0.04 7.15 6.86 1c8oA1 TYR 31 HE2 0.04 -0.07 -0.17 -0.04 6.85 6.61 1c8oA1 TYR 32 H -0.03 0.61 -0.01 -0.55 8.29 8.32 1c8oA1 TYR 32 HA -0.17 -0.04 0.36 -0.75 4.56 3.95 1c8oA1 TYR 32 HB2 0.20 0.13 0.17 -0.04 3.06 3.52 1c8oA1 TYR 32 HB3 0.10 -0.09 0.04 -0.04 2.98 2.99 1c8oA1 TYR 32 HD2 0.02 -0.04 -0.00 -0.04 7.15 7.09 1c8oA1 TYR 32 HE2 0.09 -0.01 -0.10 -0.04 6.85 6.80 1c8oA1 GLY 33 H 0.31 0.32 -0.44 -0.55 8.43 8.07 1c8oA1 GLY 33 HA2 0.07 0.11 0.23 -0.51 4.01 3.91 1c8oA1 GLY 33 HA3 -0.07 -0.08 0.10 -0.51 4.01 3.45 1c8oA1 ALA 34 H 0.09 0.43 -0.15 -0.55 8.40 8.22 1c8oA1 ALA 34 HA -0.17 0.03 0.50 -0.75 4.34 3.94 1c8oA1 ALA 34 HB3 -0.06 -0.02 -0.09 -0.04 1.41 1.20 1c8oA1 ASN 35 H -0.19 0.62 0.41 -0.55 8.53 8.83 1c8oA1 ASN 35 HA -0.07 0.18 0.69 -0.75 4.76 4.80 1c8oA1 ASN 35 HB2 -0.06 0.03 -0.12 -0.04 2.88 2.68 1c8oA1 ASN 35 HB3 -0.08 -0.09 0.03 -0.04 2.79 2.61 1c8oA1 ASN 35 HD21 -0.04 0.01 0.01 -0.04 7.03 6.98 1c8oA1 ASN 35 HD22 -0.05 -0.02 -0.10 -0.04 7.74 7.52 1c8oA1 GLY 36 H -0.04 0.18 0.17 -0.55 8.43 8.20 1c8oA1 GLY 36 HA2 -0.03 0.08 0.38 -0.51 4.01 3.94 1c8oA1 GLY 36 HA3 -0.05 0.06 0.57 -0.51 4.01 4.08 1c8oA1 SER 37 H -0.04 0.18 0.27 -0.55 8.46 8.32 1c8oA1 SER 37 HA -0.01 0.08 0.51 -0.75 4.49 4.31 1c8oA1 SER 37 HB2 -0.02 0.03 0.07 -0.04 3.95 3.99 1c8oA1 SER 37 HB3 -0.02 0.02 0.16 -0.04 3.93 4.05 1c8oA1 THR 38 H -0.09 0.18 0.10 -0.55 8.28 7.91 1c8oA1 THR 38 HA -0.09 0.02 0.23 -0.75 4.39 3.80 1c8oA1 THR 38 HB -0.24 0.15 0.22 -0.04 4.32 4.40 1c8oA1 THR 38 HG23 -0.44 0.00 -0.15 -0.04 1.22 0.59 1c8oA1 ALA 39 H -0.05 0.14 -0.85 -0.55 8.40 7.10 1c8oA1 ALA 39 HA 0.11 0.14 0.27 -0.75 4.34 4.11 1c8oA1 ALA 39 HB3 0.01 0.04 -0.21 -0.04 1.41 1.21 1c8oA1 GLU 40 H 0.06 0.29 -0.00 -0.55 8.60 8.39 1c8oA1 GLU 40 HA 0.09 0.03 0.36 -0.75 4.29 4.02 1c8oA1 GLU 40 HB2 0.02 0.04 0.12 -0.04 2.09 2.23 1c8oA1 GLU 40 HB3 0.02 0.00 0.02 -0.04 1.99 2.00 1c8oA1 GLU 40 HG2 0.06 0.00 0.05 -0.04 2.34 2.40 1c8oA1 GLU 40 HG3 0.05 0.04 0.09 -0.04 2.34 2.47 1c8oA1 GLN 41 H 0.03 0.66 -0.32 -0.55 8.47 8.28 1c8oA1 GLN 41 HA 0.03 0.03 0.37 -0.75 4.36 4.04 1c8oA1 GLN 41 HB2 0.01 -0.05 0.00 -0.04 2.15 2.06 1c8oA1 GLN 41 HB3 -0.00 0.10 -0.09 -0.04 2.02 1.98 1c8oA1 GLN 41 HG2 0.02 -0.02 -0.17 -0.04 2.40 2.18 1c8oA1 GLN 41 HG3 0.03 0.09 0.02 -0.04 2.39 2.49 1c8oA1 GLN 41 HE21 -0.01 -0.12 0.04 -0.04 6.97 6.84 1c8oA1 GLN 41 HE22 0.00 0.08 0.01 -0.04 7.69 7.74 1c8oA1 LEU 42 H 0.08 0.54 -0.48 -0.55 8.37 7.96 1c8oA1 LEU 42 HA 0.10 0.07 0.71 -0.75 4.35 4.48 1c8oA1 LEU 42 HB2 0.04 0.02 -0.01 -0.04 1.64 1.65 1c8oA1 LEU 42 HB3 0.17 0.15 0.09 -0.04 1.64 2.01 1c8oA1 LEU 42 HG 0.09 0.01 -0.07 -0.04 1.64 1.63 1c8oA1 LEU 42 HD13 -0.03 -0.05 -0.03 -0.04 0.93 0.78 1c8oA1 LEU 42 HD23 0.14 -0.02 -0.23 -0.04 0.89 0.73 1c8oA1 SER 43 H 0.03 0.30 -0.13 -0.55 8.46 8.12 1c8oA1 SER 43 HA -0.55 0.02 0.35 -0.75 4.49 3.56 1c8oA1 SER 43 HB2 -0.20 -0.05 0.04 -0.04 3.95 3.69 1c8oA1 SER 43 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.91 1c8oA1 LYS 44 H -0.00 0.23 -0.46 -0.55 8.42 7.64 1c8oA1 LYS 44 HA -0.18 0.02 0.31 -0.75 4.32 3.72 1c8oA1 LYS 44 HB2 -0.06 0.03 0.03 -0.04 1.87 1.82 1c8oA1 LYS 44 HB3 0.02 0.07 -0.11 -0.04 1.79 1.73 1c8oA1 LYS 44 HG2 -0.84 -0.04 -0.03 -0.04 1.46 0.51 1c8oA1 LYS 44 HG3 -0.26 -0.04 0.06 -0.04 1.46 1.18 1c8oA1 LYS 44 HD2 -0.00 0.06 0.00 -0.04 1.69 1.71 1c8oA1 LYS 44 HD3 -0.11 -0.00 -0.04 -0.04 1.68 1.49 1c8oA1 LYS 44 HE2 -0.03 0.07 0.03 -0.04 2.99 3.03 1c8oA1 LYS 44 HE3 -0.18 -0.08 0.02 -0.04 2.99 2.70 1c8oA1 TYR 45 H 0.10 0.43 -0.73 -0.55 8.29 7.53 1c8oA1 TYR 45 HA -0.07 0.18 0.89 -0.75 4.56 4.80 1c8oA1 TYR 45 HB2 -0.04 0.08 -0.03 -0.04 3.06 3.03 1c8oA1 TYR 45 HB3 -0.04 -0.10 0.11 -0.04 2.98 2.91 1c8oA1 TYR 45 HD2 -0.03 0.02 -0.14 -0.04 7.15 6.95 1c8oA1 TYR 45 HE2 -0.02 -0.02 -0.08 -0.04 6.85 6.69 1c8oA1 VAL 46 H -0.15 0.56 -0.06 -0.55 8.24 8.04 1c8oA1 VAL 46 HA -0.11 0.11 0.64 -0.75 4.13 4.01 1c8oA1 VAL 46 HB -0.33 0.05 0.15 -0.04 2.12 1.94 1c8oA1 VAL 46 HG13 -0.23 -0.03 -0.17 -0.04 0.97 0.49 1c8oA1 VAL 46 HG23 -0.84 0.00 -0.02 -0.04 0.95 0.05 1c8oA1 GLU 47 H -0.04 0.28 0.03 -0.55 8.60 8.32 1c8oA1 GLU 47 HA -0.01 0.11 0.67 -0.75 4.29 4.30 1c8oA1 GLU 47 HB2 0.01 0.04 -0.00 -0.04 2.09 2.10 1c8oA1 GLU 47 HB3 0.01 -0.17 0.02 -0.04 1.99 1.80 1c8oA1 GLU 47 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 1c8oA1 GLU 47 HG3 -0.04 0.15 -0.77 -0.04 2.34 1.64 1c8oA1 LYS 48 H 0.05 0.22 0.04 -0.55 8.42 8.17 1c8oA1 LYS 48 HA 0.12 0.16 0.36 -0.75 4.32 4.21 1c8oA1 GLU 49 H 0.04 -0.04 -0.67 -0.55 8.60 7.38 1c8oA1 GLU 49 HA 0.05 0.12 0.35 -0.75 4.29 4.05 1c8oA1 ALA 50 H 0.05 0.12 -0.03 -0.55 8.40 7.99 1c8oA1 ALA 50 HA 0.11 0.11 0.47 -0.75 4.34 4.28 1c8oA1 ALA 50 HB3 0.10 0.00 0.02 -0.04 1.41 1.50 1c8oA1 ASP 51 H 0.07 0.09 -0.83 -0.55 8.40 7.18 1c8oA1 ASP 51 HA 0.07 0.05 0.47 -0.75 4.63 4.46 1c8oA1 LYS 52 H 0.07 0.07 -1.01 -0.55 8.42 7.00 1c8oA1 LYS 52 HA 0.03 0.23 0.75 -0.75 4.32 4.58 1c8oA1 ASN 53 H 0.03 0.18 0.06 -0.55 8.53 8.24 1c8oA1 ASN 53 HA 0.03 0.25 0.60 -0.75 4.76 4.88 1c8oA1 ASN 53 HB2 0.02 -0.03 0.33 -0.04 2.88 3.16 1c8oA1 ASN 53 HB3 0.01 0.09 0.35 -0.04 2.79 3.21 1c8oA1 ASN 53 HD21 -0.02 0.16 0.06 -0.04 7.03 7.20 1c8oA1 ASN 53 HD22 0.01 -0.10 0.16 -0.04 7.74 7.77 1c8oA1 LYS 54 H 0.08 0.11 -0.35 -0.55 8.42 7.71 1c8oA1 LYS 54 HA 0.06 0.20 0.69 -0.75 4.32 4.52 1c8oA1 ASP 55 H 0.10 0.20 0.16 -0.55 8.40 8.31 1c8oA1 ASP 55 HA 0.13 0.39 0.68 -0.75 4.63 5.09 1c8oA1 ASP 56 H 0.20 0.41 0.16 -0.55 8.40 8.62 1c8oA1 ASP 56 HA 0.08 0.20 0.84 -0.75 4.63 5.00 1c8oA1 ASP 56 HB2 0.08 0.03 0.13 -0.04 2.71 2.91 1c8oA1 ASP 56 HB3 0.11 0.04 -0.06 -0.04 2.70 2.74 1c8oA1 ILE 57 H 0.06 0.24 -0.05 -0.55 8.25 7.95 1c8oA1 ILE 57 HA 0.03 0.06 0.41 -0.75 4.18 3.93 1c8oA1 SER 58 H 0.11 0.26 0.03 -0.55 8.46 8.32 1c8oA1 SER 58 HA -0.08 0.28 0.95 -0.75 4.49 4.88 1c8oA1 SER 58 HB2 -0.24 -0.08 0.02 -0.04 3.95 3.61 1c8oA1 SER 58 HB3 -0.56 0.17 0.17 -0.04 3.93 3.67 1c8oA1 PHE 59 H 0.23 0.01 -0.08 -0.55 8.34 7.95 1c8oA1 PHE 59 HA 0.13 0.49 1.20 -0.75 4.62 5.69 1c8oA1 PHE 59 HB2 0.33 -0.01 -0.04 -0.04 3.15 3.39 1c8oA1 PHE 59 HB3 0.13 -0.10 0.13 -0.04 3.06 3.17 1c8oA1 PHE 59 HD2 0.12 -0.05 -0.17 -0.04 7.28 7.14 1c8oA1 PHE 59 HE2 0.05 -0.03 -0.15 -0.04 7.38 7.21 1c8oA1 PHE 59 HZ 0.06 -0.07 -0.10 -0.04 7.32 7.16 1c8oA1 LYS 60 H -0.31 0.79 0.41 -0.55 8.42 8.75 1c8oA1 LYS 60 HA -0.03 0.19 1.02 -0.75 4.32 4.74 1c8oA1 LYS 60 HB2 0.01 0.15 0.12 -0.04 1.87 2.11 1c8oA1 LYS 60 HB3 -0.03 -0.08 -0.07 -0.04 1.79 1.57 1c8oA1 LYS 60 HG2 -0.08 -0.02 0.14 -0.04 1.46 1.47 1c8oA1 LYS 60 HG3 -0.26 0.00 -0.13 -0.04 1.46 1.03 1c8oA1 LYS 60 HD2 -0.22 0.02 -0.02 -0.04 1.69 1.43 1c8oA1 LYS 60 HD3 -0.13 -0.04 -0.04 -0.04 1.68 1.43 1c8oA1 LYS 60 HE2 -0.62 -0.07 0.04 -0.04 2.99 2.29 1c8oA1 LYS 60 HE3 -1.53 0.05 0.01 -0.04 2.99 1.48 1c8oA1 SER 61 H 0.05 0.50 0.17 -0.55 8.46 8.63 1c8oA1 SER 61 HA 0.10 0.26 1.24 -0.75 4.49 5.34 1c8oA1 SER 61 HB2 0.06 0.08 0.17 -0.04 3.95 4.22 1c8oA1 SER 61 HB3 0.01 -0.14 -0.06 -0.04 3.93 3.70 1c8oA1 MET 62 H -0.11 0.51 0.44 -0.55 8.47 8.76 1c8oA1 MET 62 HA -0.11 0.07 0.83 -0.75 4.52 4.56 1c8oA1 MET 62 HB2 -0.51 0.09 -0.04 -0.04 2.15 1.64 1c8oA1 MET 62 HB3 -1.47 -0.03 -0.02 -0.04 2.03 0.47 1c8oA1 MET 62 HG2 -0.32 0.02 -0.63 -0.04 2.63 1.66 1c8oA1 MET 62 HG3 -0.30 0.04 -0.07 -0.04 2.56 2.20 1c8oA1 MET 62 HE3 -0.22 -0.04 -0.23 -0.04 2.10 1.57 1c8oA1 ASN 63 H -0.09 0.21 0.16 -0.55 8.53 8.26 1c8oA1 ASN 63 HA -0.07 0.28 1.18 -0.75 4.76 5.40 1c8oA1 ASN 63 HB2 -0.03 -0.03 0.00 -0.04 2.88 2.78 1c8oA1 ASN 63 HB3 -0.03 0.02 -0.01 -0.04 2.79 2.73 1c8oA1 ASN 63 HD21 0.05 -0.11 -0.09 -0.04 7.03 6.84 1c8oA1 ASN 63 HD22 0.04 -0.00 -0.04 -0.04 7.74 7.70 1c8oA1 LYS 64 H -0.08 0.67 0.36 -0.55 8.42 8.82 1c8oA1 LYS 64 HA -0.21 0.15 0.73 -0.75 4.32 4.24 1c8oA1 LYS 64 HB2 -0.15 -0.02 -0.33 -0.04 1.87 1.33 1c8oA1 LYS 64 HB3 -0.26 -0.09 -0.04 -0.04 1.79 1.36 1c8oA1 LYS 64 HG2 -0.27 -0.08 -0.13 -0.04 1.46 0.94 1c8oA1 LYS 64 HG3 -0.52 0.01 -0.08 -0.04 1.46 0.82 1c8oA1 LYS 64 HD2 -0.13 -0.02 -0.03 -0.04 1.69 1.48 1c8oA1 LYS 64 HD3 -0.14 0.20 -0.08 -0.04 1.68 1.62 1c8oA1 LYS 64 HE2 0.03 -0.05 -0.09 -0.04 2.99 2.84 1c8oA1 LYS 64 HE3 -0.05 0.02 -0.08 -0.04 2.99 2.85 1c8oA1 VAL 65 H -0.23 0.79 0.27 -0.55 8.24 8.53 1c8oA1 VAL 65 HA -0.05 0.16 1.17 -0.75 4.13 4.66 1c8oA1 VAL 65 HB 0.08 -0.04 0.05 -0.04 2.12 2.17 1c8oA1 VAL 65 HG13 0.20 0.11 0.18 -0.04 0.97 1.41 1c8oA1 VAL 65 HG23 0.27 -0.04 -0.20 -0.04 0.95 0.94 1c8oA1 TYR 66 H 0.12 0.74 0.29 -0.55 8.29 8.90 1c8oA1 TYR 66 HA -0.21 0.21 1.01 -0.75 4.56 4.81 1c8oA1 TYR 66 HB2 0.19 -0.04 0.11 -0.04 3.06 3.27 1c8oA1 TYR 66 HB3 -0.12 -0.02 -0.05 -0.04 2.98 2.75 1c8oA1 TYR 66 HD2 -0.03 0.05 -0.10 -0.04 7.15 7.03 1c8oA1 TYR 66 HE2 -0.03 0.01 -0.15 -0.04 6.85 6.63 1c8oA1 GLY 67 H -0.27 0.77 0.45 -0.55 8.43 8.84 1c8oA1 GLY 67 HA2 0.39 0.11 0.95 -0.51 4.01 4.95 1c8oA1 GLY 67 HA3 0.19 0.04 0.33 -0.51 4.01 4.07 1c8oA1 ARG 68 H 0.49 0.37 0.35 -0.55 8.46 9.12 1c8oA1 ARG 68 HA 0.24 0.05 0.56 -0.75 4.34 4.44 1c8oA1 ARG 68 HB2 0.30 0.45 0.42 -0.04 1.90 3.03 1c8oA1 ARG 68 HB3 0.20 -0.24 0.24 -0.04 1.80 1.96 1c8oA1 ARG 68 HG2 0.15 -0.29 0.07 -0.04 1.67 1.57 1c8oA1 ARG 68 HG3 0.29 0.13 0.17 -0.04 1.67 2.21 1c8oA1 ARG 68 HD2 0.10 0.02 0.02 -0.04 3.22 3.33 1c8oA1 ARG 68 HD3 0.13 0.10 0.08 -0.04 3.22 3.48 1c8oA1 TYR 69 H 0.11 0.29 0.37 -0.55 8.29 8.51 1c8oA1 TYR 69 HA 0.00 0.05 0.21 -0.75 4.56 4.07 1c8oA1 TYR 69 HB2 -0.09 -0.11 -0.72 -0.04 3.06 2.10 1c8oA1 TYR 69 HB3 -0.03 -0.12 0.01 -0.04 2.98 2.80 1c8oA1 TYR 69 HD2 -0.02 0.00 -0.07 -0.04 7.15 7.02 1c8oA1 TYR 69 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.79 1c8oA1 SER 70 H 0.07 -0.06 -0.44 -0.55 8.46 7.48 1c8oA1 SER 70 HA -0.25 0.21 0.80 -0.75 4.49 4.50 1c8oA1 SER 70 HB2 -0.04 0.01 0.00 -0.04 3.95 3.88 1c8oA1 SER 70 HB3 -0.04 -0.02 -0.00 -0.04 3.93 3.82 1c8oA1 ALA 71 H 0.07 0.11 -0.09 -0.55 8.40 7.94 1c8oA1 ALA 71 HA -0.08 0.04 0.50 -0.75 4.34 4.05 1c8oA1 ALA 71 HB3 -0.16 0.00 0.05 -0.04 1.41 1.26 1c8oA1 VAL 72 H -0.19 0.05 0.18 -0.55 8.24 7.74 1c8oA1 VAL 72 HA 0.08 0.22 0.91 -0.75 4.13 4.58 1c8oA1 VAL 72 HB -0.02 0.09 0.01 -0.04 2.12 2.16 1c8oA1 VAL 72 HG13 -0.08 -0.05 0.15 -0.04 0.97 0.95 1c8oA1 VAL 72 HG23 0.01 0.02 -0.06 -0.04 0.95 0.88 1c8oA1 PHE 73 H 0.35 0.18 0.11 -0.55 8.34 8.43 1c8oA1 PHE 73 HA -0.02 0.16 1.07 -0.75 4.62 5.07 1c8oA1 PHE 73 HB2 -0.03 -0.03 0.03 -0.04 3.15 3.08 1c8oA1 PHE 73 HB3 -0.05 0.11 0.14 -0.04 3.06 3.22 1c8oA1 PHE 73 HD2 -0.00 0.10 -0.09 -0.04 7.28 7.24 1c8oA1 PHE 73 HE2 0.12 0.08 -0.14 -0.04 7.38 7.39 1c8oA1 PHE 73 HZ 0.21 -0.08 0.03 -0.04 7.32 7.43 1c8oA1 LYS 74 H 0.13 0.68 0.20 -0.55 8.42 8.87 1c8oA1 LYS 74 HA 0.05 0.06 0.56 -0.75 4.32 4.23 1c8oA1 LYS 74 HB2 0.10 0.15 0.02 -0.04 1.87 2.11 1c8oA1 LYS 74 HB3 0.06 -0.16 0.00 -0.04 1.79 1.65 1c8oA1 LYS 74 HG2 -0.02 -0.04 -0.39 -0.04 1.46 0.97 1c8oA1 LYS 74 HG3 -0.00 0.11 -0.31 -0.04 1.46 1.21 1c8oA1 LYS 74 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 1c8oA1 LYS 74 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 1c8oA1 LYS 74 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1c8oA1 LYS 74 HE3 -0.03 -0.05 -0.13 -0.04 2.99 2.73 1c8oA1 ASP 75 H 0.03 0.16 0.18 -0.55 8.40 8.22 1c8oA1 ASP 75 HA 0.01 0.14 0.39 -0.75 4.63 4.42 1c8oA1 ASP 75 HB2 0.02 0.04 0.15 -0.04 2.71 2.87 1c8oA1 ASP 75 HB3 0.01 -0.02 0.09 -0.04 2.70 2.74 1c8oA1 SER 76 H 0.02 0.08 -0.02 -0.55 8.46 7.99 1c8oA1 SER 76 HA -0.03 0.08 0.39 -0.75 4.49 4.18 1c8oA1 SER 76 HB2 -0.00 0.08 0.02 -0.04 3.95 4.01 1c8oA1 SER 76 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 1c8oA1 PHE 77 H 0.15 0.10 -0.20 -0.55 8.34 7.85 1c8oA1 PHE 77 HA -0.07 0.09 0.38 -0.75 4.62 4.26 1c8oA1 PHE 77 HB2 0.00 0.44 0.21 -0.04 3.15 3.76 1c8oA1 PHE 77 HB3 -0.02 -0.04 0.18 -0.04 3.06 3.14 1c8oA1 PHE 77 HD2 -0.05 0.05 -0.25 -0.04 7.28 6.98 1c8oA1 PHE 77 HE2 -0.19 0.02 -0.13 -0.04 7.38 7.04 1c8oA1 PHE 77 HZ 0.00 -0.04 -0.13 -0.04 7.32 7.11 1c8oA1 LEU 78 H 0.03 0.43 -0.26 -0.55 8.37 8.02 1c8oA1 LEU 78 HA -0.52 -0.00 0.36 -0.75 4.35 3.43 1c8oA1 LEU 78 HB2 -0.06 0.23 0.15 -0.04 1.64 1.91 1c8oA1 LEU 78 HB3 -0.11 0.02 -0.00 -0.04 1.64 1.51 1c8oA1 LEU 78 HG -0.17 0.00 -0.01 -0.04 1.64 1.42 1c8oA1 LEU 78 HD13 -1.17 -0.01 -0.04 -0.04 0.93 -0.33 1c8oA1 LEU 78 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 1c8oA1 ARG 79 H -0.13 0.35 -0.40 -0.55 8.46 7.73 1c8oA1 ARG 79 HA -0.12 -0.03 0.36 -0.75 4.34 3.79 1c8oA1 ARG 79 HB2 -0.11 0.28 0.24 -0.04 1.90 2.27 1c8oA1 ARG 79 HB3 -0.10 -0.07 0.02 -0.04 1.80 1.61 1c8oA1 ARG 79 HG2 -0.06 0.34 -0.02 -0.04 1.67 1.89 1c8oA1 ARG 79 HG3 -0.05 -0.13 -0.04 -0.04 1.67 1.41 1c8oA1 ARG 79 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.08 1c8oA1 ARG 79 HD3 -0.06 0.02 0.02 -0.04 3.22 3.16 1c8oA1 LYS 80 H -0.30 0.37 -0.10 -0.55 8.42 7.84 1c8oA1 LYS 80 HA -0.31 0.02 0.46 -0.75 4.32 3.74 1c8oA1 LYS 80 HB2 -0.69 0.05 0.15 -0.04 1.87 1.34 1c8oA1 LYS 80 HB3 -1.11 -0.04 0.03 -0.04 1.79 0.63 1c8oA1 LYS 80 HG2 -0.32 -0.07 0.02 -0.04 1.46 1.04 1c8oA1 LYS 80 HG3 -0.26 0.19 0.12 -0.04 1.46 1.47 1c8oA1 LYS 80 HD2 -0.26 0.03 0.04 -0.04 1.69 1.46 1c8oA1 LYS 80 HD3 -0.46 -0.04 0.02 -0.04 1.68 1.15 1c8oA1 LYS 80 HE2 -0.07 -0.07 -0.02 -0.04 2.99 2.79 1c8oA1 LYS 80 HE3 -0.06 -0.02 -0.14 -0.04 2.99 2.72 1c8oA1 ILE 81 H -0.54 0.41 -0.01 -0.55 8.25 7.56 1c8oA1 ILE 81 HA -0.16 0.02 0.34 -0.75 4.18 3.63 1c8oA1 ILE 81 HB -0.67 0.06 0.04 -0.04 1.89 1.28 1c8oA1 ILE 81 HG12 -0.36 -0.07 -0.04 -0.04 1.49 0.97 1c8oA1 ILE 81 HG13 -0.08 -0.01 -0.00 -0.04 1.21 1.08 1c8oA1 ILE 81 HG23 -0.11 0.02 -0.31 -0.04 0.93 0.48 1c8oA1 ILE 81 HD13 -0.21 0.01 -0.02 -0.04 0.88 0.62 1c8oA1 GLY 82 H -0.23 0.35 -0.54 -0.55 8.43 7.47 1c8oA1 GLY 82 HA2 -0.10 0.05 0.28 -0.51 4.01 3.72 1c8oA1 GLY 82 HA3 -0.09 -0.02 0.27 -0.51 4.01 3.67 1c8oA1 ASP 83 H -0.05 0.12 0.16 -0.55 8.40 8.09 1c8oA1 ASP 83 HA -0.02 0.00 0.56 -0.75 4.63 4.42 1c8oA1 ASN 84 H -0.01 0.34 0.25 -0.55 8.53 8.57 1c8oA1 ASN 84 HA -0.08 0.03 0.41 -0.75 4.76 4.36 1c8oA1 PHE 85 H 0.02 0.16 0.26 -0.55 8.34 8.23 1c8oA1 PHE 85 HA -0.19 0.45 1.09 -0.75 4.62 5.22 1c8oA1 PHE 85 HB2 -0.16 0.05 -0.11 -0.04 3.15 2.88 1c8oA1 PHE 85 HB3 -0.12 0.01 0.09 -0.04 3.06 3.00 1c8oA1 PHE 85 HD2 -0.12 0.03 -0.07 -0.04 7.28 7.07 1c8oA1 PHE 85 HE2 -0.41 -0.05 -0.14 -0.04 7.38 6.74 1c8oA1 PHE 85 HZ -1.22 -0.03 -0.12 -0.04 7.32 5.91 1c8oA1 GLN 86 H -0.91 0.54 0.42 -0.55 8.47 7.98 1c8oA1 GLN 86 HA -0.41 0.13 0.70 -0.75 4.36 4.03 1c8oA1 GLN 86 HB2 -0.11 -0.03 -0.08 -0.04 2.15 1.89 1c8oA1 GLN 86 HB3 -0.12 0.01 -0.07 -0.04 2.02 1.80 1c8oA1 GLN 86 HG2 -0.11 0.10 0.10 -0.04 2.40 2.44 1c8oA1 GLN 86 HG3 -0.13 -0.02 -0.33 -0.04 2.39 1.87 1c8oA1 GLN 86 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 1c8oA1 GLN 86 HE22 -0.04 0.03 0.01 -0.04 7.69 7.65 1c8oA1 THR 87 H -0.20 0.22 0.14 -0.55 8.28 7.89 1c8oA1 THR 87 HA -0.18 0.15 0.90 -0.75 4.39 4.51 1c8oA1 THR 87 HB 0.08 -0.03 0.15 -0.04 4.32 4.48 1c8oA1 THR 87 HG23 0.18 0.03 -0.18 -0.04 1.22 1.21 1c8oA1 VAL 88 H -0.17 0.76 0.20 -0.55 8.24 8.48 1c8oA1 VAL 88 HA -0.19 0.19 1.00 -0.75 4.13 4.37 1c8oA1 VAL 88 HB -0.52 0.05 -0.13 -0.04 2.12 1.48 1c8oA1 VAL 88 HG13 -0.34 0.00 -0.14 -0.04 0.97 0.46 1c8oA1 VAL 88 HG23 -0.14 0.00 -0.29 -0.04 0.95 0.49 1c8oA1 ASP 89 H -0.27 0.19 0.15 -0.55 8.40 7.93 1c8oA1 ASP 89 HA -0.03 0.04 0.72 -0.75 4.63 4.60 1c8oA1 ASP 89 HB2 -0.32 0.08 0.16 -0.04 2.71 2.59 1c8oA1 ASP 89 HB3 -0.15 -0.06 0.19 -0.04 2.70 2.64 1c8oA1 PHE 90 H 0.03 0.20 0.19 -0.55 8.34 8.21 1c8oA1 PHE 90 HA -0.02 0.13 0.45 -0.75 4.62 4.43 1c8oA1 PHE 90 HB2 0.03 0.05 0.08 -0.04 3.15 3.27 1c8oA1 PHE 90 HB3 0.01 0.13 -0.12 -0.04 3.06 3.04 1c8oA1 PHE 90 HD2 0.02 0.04 -0.09 -0.04 7.28 7.21 1c8oA1 PHE 90 HE2 0.03 0.01 -0.37 -0.04 7.38 7.01 1c8oA1 PHE 90 HZ 0.11 0.09 -0.27 -0.04 7.32 7.21 1c8oA1 THR 91 H 0.11 0.03 -0.03 -0.55 8.28 7.85 1c8oA1 THR 91 HA 0.07 0.14 0.40 -0.75 4.39 4.24 1c8oA1 THR 91 HB 0.04 0.01 0.09 -0.04 4.32 4.42 1c8oA1 THR 91 HG23 0.08 -0.02 0.12 -0.04 1.22 1.36 1c8oA1 ASP 92 H 0.00 0.06 -0.78 -0.55 8.40 7.13 1c8oA1 ASP 92 HA -0.02 0.01 0.43 -0.75 4.63 4.29 1c8oA1 ASP 92 HB2 -0.08 -0.05 0.07 -0.04 2.71 2.61 1c8oA1 ASP 92 HB3 -0.08 0.02 0.11 -0.04 2.70 2.71 1c8oA1 SER 93 H -0.01 0.15 0.21 -0.55 8.46 8.25 1c8oA1 SER 93 HA -0.00 0.13 0.36 -0.75 4.49 4.23 1c8oA1 SER 93 HB2 -0.02 -0.10 0.15 -0.04 3.95 3.94 1c8oA1 SER 93 HB3 -0.01 0.04 0.04 -0.04 3.93 3.96 1c8oA1 ARG 94 H -0.03 0.09 -0.05 -0.55 8.46 7.92 1c8oA1 ARG 94 HA -0.03 0.07 0.33 -0.75 4.34 3.94 1c8oA1 ARG 94 HB2 -0.04 -0.03 0.08 -0.04 1.90 1.87 1c8oA1 ARG 94 HB3 -0.06 0.04 -0.11 -0.04 1.80 1.63 1c8oA1 ARG 94 HG2 -0.04 0.04 -0.03 -0.04 1.67 1.59 1c8oA1 ARG 94 HG3 -0.04 0.02 -0.04 -0.04 1.67 1.57 1c8oA1 ARG 94 HD2 -0.03 0.05 -0.01 -0.04 3.22 3.19 1c8oA1 ARG 94 HD3 -0.03 0.00 -0.00 -0.04 3.22 3.15 1c8oA1 THR 95 H -0.06 0.15 -0.46 -0.55 8.28 7.35 1c8oA1 THR 95 HA -0.12 -0.02 0.30 -0.75 4.39 3.80 1c8oA1 THR 95 HB -0.03 0.31 0.10 -0.04 4.32 4.66 1c8oA1 THR 95 HG23 -0.16 -0.03 -0.24 -0.04 1.22 0.75 1c8oA1 VAL 96 H -0.02 0.44 -0.13 -0.55 8.24 7.98 1c8oA1 VAL 96 HA -0.03 0.00 0.47 -0.75 4.13 3.82 1c8oA1 VAL 96 HB -0.01 0.09 0.11 -0.04 2.12 2.26 1c8oA1 VAL 96 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 1c8oA1 VAL 96 HG23 0.02 -0.02 0.12 -0.04 0.95 1.04 1c8oA1 ASP 97 H -0.03 0.29 -0.12 -0.55 8.40 7.99 1c8oA1 ASP 97 HA -0.03 0.03 0.41 -0.75 4.63 4.28 1c8oA1 ASP 97 HB2 -0.03 0.09 0.08 -0.04 2.71 2.80 1c8oA1 ASP 97 HB3 -0.03 -0.03 0.07 -0.04 2.70 2.68 1c8oA1 ALA 98 H -0.07 0.30 -0.63 -0.55 8.40 7.45 1c8oA1 ALA 98 HA -0.05 0.05 0.52 -0.75 4.34 4.11 1c8oA1 ALA 98 HB3 -0.10 0.03 0.03 -0.04 1.41 1.33 1c8oA1 ILE 99 H -0.13 0.56 0.08 -0.55 8.25 8.20 1c8oA1 ILE 99 HA -0.08 0.03 0.31 -0.75 4.18 3.68 1c8oA1 ILE 99 HB -0.07 -0.01 0.13 -0.04 1.89 1.90 1c8oA1 ILE 99 HG12 -0.20 0.40 0.22 -0.04 1.49 1.87 1c8oA1 ILE 99 HG13 -0.17 -0.06 -0.02 -0.04 1.21 0.92 1c8oA1 ILE 99 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1c8oA1 ILE 99 HD13 -1.03 -0.03 -0.07 -0.04 0.88 -0.28 1c8oA1 ASN 100 H -0.04 0.59 0.03 -0.55 8.53 8.57 1c8oA1 ASN 100 HA -0.00 -0.04 0.37 -0.75 4.76 4.34 1c8oA1 ASN 100 HB2 -0.02 0.04 0.03 -0.04 2.88 2.89 1c8oA1 ASN 100 HB3 -0.01 0.06 -0.04 -0.04 2.79 2.76 1c8oA1 ASN 100 HD21 -0.01 0.07 -0.06 -0.04 7.03 6.99 1c8oA1 ASN 100 HD22 -0.02 -0.05 -0.16 -0.04 7.74 7.47 1c8oA1 LYS 101 H -0.02 0.30 -0.62 -0.55 8.42 7.53 1c8oA1 LYS 101 HA -0.01 -0.01 0.36 -0.75 4.32 3.90 1c8oA1 LYS 101 HB2 -0.02 0.17 0.15 -0.04 1.87 2.13 1c8oA1 LYS 101 HB3 -0.02 0.14 0.11 -0.04 1.79 1.98 1c8oA1 LYS 101 HG2 -0.02 -0.02 -0.00 -0.04 1.46 1.38 1c8oA1 LYS 101 HG3 -0.01 -0.04 -0.10 -0.04 1.46 1.26 1c8oA1 LYS 101 HD2 -0.02 -0.04 0.07 -0.04 1.69 1.66 1c8oA1 LYS 101 HD3 -0.02 0.01 0.00 -0.04 1.68 1.64 1c8oA1 LYS 101 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1c8oA1 LYS 101 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1c8oA1 SER 102 H 0.00 0.49 -0.10 -0.55 8.46 8.30 1c8oA1 SER 102 HA 0.02 -0.02 0.39 -0.75 4.49 4.13 1c8oA1 SER 102 HB2 0.03 0.06 0.14 -0.04 3.95 4.14 1c8oA1 SER 102 HB3 0.04 0.02 0.10 -0.04 3.93 4.05 1c8oA1 VAL 103 H 0.02 0.46 -0.10 -0.55 8.24 8.07 1c8oA1 VAL 103 HA 0.05 -0.02 0.31 -0.75 4.13 3.71 1c8oA1 VAL 103 HB 0.02 0.12 0.09 -0.04 2.12 2.31 1c8oA1 VAL 103 HG13 0.05 0.03 -0.10 -0.04 0.97 0.90 1c8oA1 VAL 103 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 1c8oA1 ASP 104 H 0.02 0.52 -0.29 -0.55 8.40 8.10 1c8oA1 ASP 104 HA -0.00 0.03 0.22 -0.75 4.63 4.13 1c8oA1 ASP 104 HB2 -0.01 0.07 0.06 -0.04 2.71 2.79 1c8oA1 ASP 104 HB3 -0.01 0.13 0.23 -0.04 2.70 3.01 1c8oA1 ILE 105 H 0.01 0.72 0.01 -0.55 8.25 8.44 1c8oA1 ILE 105 HA -0.04 -0.04 0.33 -0.75 4.18 3.68 1c8oA1 ILE 105 HB 0.03 0.08 0.17 -0.04 1.89 2.13 1c8oA1 ILE 105 HG12 -0.02 -0.08 0.03 -0.04 1.49 1.38 1c8oA1 ILE 105 HG13 -0.01 0.24 0.13 -0.04 1.21 1.54 1c8oA1 ILE 105 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1c8oA1 ILE 105 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.76 1c8oA1 PHE 106 H 0.15 0.56 -0.11 -0.55 8.34 8.38 1c8oA1 PHE 106 HA -0.10 -0.01 0.31 -0.75 4.62 4.06 1c8oA1 PHE 106 HB2 -0.04 -0.02 0.05 -0.04 3.15 3.10 1c8oA1 PHE 106 HB3 -0.04 0.08 0.05 -0.04 3.06 3.11 1c8oA1 PHE 106 HD2 -0.04 0.02 -0.20 -0.04 7.28 7.02 1c8oA1 PHE 106 HE2 -0.03 -0.02 -0.38 -0.04 7.38 6.90 1c8oA1 PHE 106 HZ -0.07 -0.00 -0.49 -0.04 7.32 6.71 1c8oA1 THR 107 H 0.05 0.55 -0.37 -0.55 8.28 7.97 1c8oA1 THR 107 HA -0.34 0.19 0.82 -0.75 4.39 4.30 1c8oA1 THR 107 HB 0.09 -0.06 0.17 -0.04 4.32 4.48 1c8oA1 THR 107 HG23 0.29 0.03 -0.07 -0.04 1.22 1.43 1c8oA1 GLU 108 H -0.34 0.46 -0.39 -0.55 8.60 7.78 1c8oA1 GLU 108 HA -0.23 0.06 0.29 -0.75 4.29 3.67 1c8oA1 GLU 108 HB2 -0.23 0.07 -0.03 -0.04 2.09 1.85 1c8oA1 GLU 108 HB3 -0.22 -0.04 0.12 -0.04 1.99 1.81 1c8oA1 GLU 108 HG2 -1.27 -0.03 -0.31 -0.04 2.34 0.70 1c8oA1 GLU 108 HG3 -1.02 -0.03 -0.10 -0.04 2.34 1.15 1c8oA1 GLY 109 H -0.11 0.65 -0.31 -0.55 8.43 8.12 1c8oA1 GLY 109 HA2 -0.07 -0.04 0.11 -0.51 4.01 3.50 1c8oA1 GLY 109 HA3 -0.09 0.02 0.32 -0.51 4.01 3.76 1c8oA1 LYS 110 H -0.12 0.66 -0.44 -0.55 8.42 7.96 1c8oA1 LYS 110 HA -0.39 0.07 0.46 -0.75 4.32 3.71 1c8oA1 LYS 110 HB2 -0.05 0.02 0.04 -0.04 1.87 1.84 1c8oA1 LYS 110 HB3 -0.60 -0.10 -0.09 -0.04 1.79 0.96 1c8oA1 LYS 110 HG2 -0.09 0.25 -0.05 -0.04 1.46 1.52 1c8oA1 LYS 110 HG3 0.08 -0.09 -0.11 -0.04 1.46 1.29 1c8oA1 LYS 110 HD2 -0.86 -0.08 -0.10 -0.04 1.69 0.61 1c8oA1 LYS 110 HD3 -0.37 0.02 -0.27 -0.04 1.68 1.01 1c8oA1 LYS 110 HE2 -0.06 0.22 -0.03 -0.04 2.99 3.07 1c8oA1 LYS 110 HE3 0.07 -0.09 -0.07 -0.04 2.99 2.85 1c8oA1 ILE 111 H -0.03 0.20 -0.22 -0.55 8.25 7.65 1c8oA1 ILE 111 HA 0.00 0.17 0.66 -0.75 4.18 4.26 1c8oA1 ILE 111 HB 0.05 0.02 0.01 -0.04 1.89 1.93 1c8oA1 ILE 111 HG12 0.09 -0.02 -0.34 -0.04 1.49 1.17 1c8oA1 ILE 111 HG13 0.08 -0.10 -0.25 -0.04 1.21 0.90 1c8oA1 ILE 111 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.67 1c8oA1 ILE 111 HD13 0.12 0.04 -0.38 -0.04 0.88 0.62 1c8oA1 ASN 112 H -0.03 0.26 -0.35 -0.55 8.53 7.87 1c8oA1 ASN 112 HA -0.02 0.09 0.41 -0.75 4.76 4.49 1c8oA1 ASN 112 HB2 -0.04 0.10 -0.09 -0.04 2.88 2.82 1c8oA1 ASN 112 HB3 -0.02 0.03 0.07 -0.04 2.79 2.82 1c8oA1 ASN 112 HD21 -0.02 -0.05 -0.09 -0.04 7.03 6.83 1c8oA1 ASN 112 HD22 -0.02 0.03 -0.05 -0.04 7.74 7.66 1c8oA1 PRO 113 HA -0.01 0.04 0.43 -0.51 4.44 4.39 1c8oA1 PRO 113 HB2 -0.00 0.00 0.05 -0.04 2.28 2.28 1c8oA1 PRO 113 HB3 -0.01 0.08 0.00 -0.04 2.02 2.06 1c8oA1 PRO 113 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 1c8oA1 PRO 113 HG3 -0.01 0.03 -0.02 -0.04 2.03 1.99 1c8oA1 PRO 113 HD2 -0.00 0.11 0.01 -0.04 3.68 3.76 1c8oA1 PRO 113 HD3 -0.01 0.10 0.09 -0.04 3.65 3.78 1c8oA1 LEU 114 H 0.00 0.41 0.19 -0.55 8.37 8.42 1c8oA1 LEU 114 HA 0.01 0.05 0.29 -0.75 4.35 3.94 1c8oA1 LEU 114 HB2 0.01 0.10 -0.03 -0.04 1.64 1.69 1c8oA1 LEU 114 HB3 0.01 -0.08 0.06 -0.04 1.64 1.59 1c8oA1 LEU 114 HG 0.02 -0.05 -0.43 -0.04 1.64 1.14 1c8oA1 LEU 114 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 1c8oA1 LEU 114 HD23 0.03 -0.01 -0.19 -0.04 0.89 0.69 1c8oA1 LEU 115 H -0.00 0.06 -0.08 -0.55 8.37 7.81 1c8oA1 LEU 115 HA -0.00 0.09 0.73 -0.75 4.35 4.42 1c8oA1 LEU 115 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 1c8oA1 LEU 115 HB3 -0.01 0.08 -0.11 -0.04 1.64 1.56 1c8oA1 LEU 115 HG 0.01 -0.05 -0.18 -0.04 1.64 1.37 1c8oA1 LEU 115 HD13 0.00 0.00 -0.05 -0.04 0.93 0.84 1c8oA1 LEU 115 HD23 0.01 0.02 -0.11 -0.04 0.89 0.76 1c8oA1 ASP 116 H -0.01 0.05 0.01 -0.55 8.40 7.90 1c8oA1 ASP 116 HA -0.01 0.18 0.60 -0.75 4.63 4.64 1c8oA1 ASP 116 HB2 -0.01 -0.02 0.16 -0.04 2.71 2.80 1c8oA1 ASP 116 HB3 -0.01 -0.13 0.18 -0.04 2.70 2.69 1c8oA1 GLU 117 H -0.01 0.03 0.08 -0.55 8.60 8.15 1c8oA1 GLU 117 HA -0.01 0.06 0.33 -0.75 4.29 3.91 1c8oA1 PRO 118 HA -0.00 0.02 0.38 -0.51 4.44 4.32 1c8oA1 PRO 118 HB2 0.00 0.08 -0.08 -0.04 2.28 2.24 1c8oA1 PRO 118 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1c8oA1 PRO 118 HG2 -0.00 -0.01 -0.01 -0.04 2.03 1.97 1c8oA1 PRO 118 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 1c8oA1 PRO 118 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 1c8oA1 PRO 118 HD3 -0.01 0.13 0.16 -0.04 3.65 3.90 1c8oA1 LEU 119 H 0.01 0.08 0.11 -0.55 8.37 8.02 1c8oA1 LEU 119 HA -0.03 -0.02 0.42 -0.75 4.35 3.97 1c8oA1 LEU 119 HB2 0.02 -0.04 0.12 -0.04 1.64 1.70 1c8oA1 LEU 119 HB3 0.06 0.11 0.05 -0.04 1.64 1.82 1c8oA1 LEU 119 HG -0.22 0.03 -0.09 -0.04 1.64 1.32 1c8oA1 LEU 119 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.79 1c8oA1 LEU 119 HD23 0.07 -0.00 -0.09 -0.04 0.89 0.83 1c8oA1 SER 120 H -0.05 0.07 0.17 -0.55 8.46 8.10 1c8oA1 SER 120 HA -0.01 0.13 0.33 -0.75 4.49 4.18 1c8oA1 SER 120 HB2 -0.03 0.08 0.13 -0.04 3.95 4.09 1c8oA1 SER 120 HB3 -0.06 -0.06 0.13 -0.04 3.93 3.89 1c8oA1 PRO 121 HA 0.09 0.07 0.26 -0.51 4.44 4.34 1c8oA1 PRO 121 HB2 0.03 0.01 0.00 -0.04 2.28 2.28 1c8oA1 PRO 121 HB3 0.05 -0.02 0.11 -0.04 2.02 2.11 1c8oA1 PRO 121 HG2 0.02 0.03 0.06 -0.04 2.03 2.09 1c8oA1 PRO 121 HG3 0.03 0.13 0.05 -0.04 2.03 2.21 1c8oA1 PRO 121 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 1c8oA1 PRO 121 HD3 0.01 0.18 0.12 -0.04 3.65 3.92 1c8oA1 ASP 122 H 0.00 0.01 -0.45 -0.55 8.40 7.41 1c8oA1 ASP 122 HA 0.04 0.19 0.69 -0.75 4.63 4.79 1c8oA1 THR 123 H -0.08 0.36 -0.27 -0.55 8.28 7.74 1c8oA1 THR 123 HA -0.10 -0.06 0.37 -0.75 4.39 3.85 1c8oA1 THR 123 HB -0.36 0.13 0.05 -0.04 4.32 4.10 1c8oA1 THR 123 HG23 -0.18 0.02 0.05 -0.04 1.22 1.07 1c8oA1 SER 124 H -0.03 0.14 0.32 -0.55 8.46 8.35 1c8oA1 SER 124 HA 0.13 0.08 0.67 -0.75 4.49 4.62 1c8oA1 SER 124 HB2 0.03 -0.00 0.33 -0.04 3.95 4.27 1c8oA1 SER 124 HB3 0.05 -0.05 0.13 -0.04 3.93 4.02 1c8oA1 LEU 125 H 0.01 0.33 0.25 -0.55 8.37 8.41 1c8oA1 LEU 125 HA 0.42 0.16 0.70 -0.75 4.35 4.88 1c8oA1 LEU 125 HB2 0.29 0.05 0.07 -0.04 1.64 2.01 1c8oA1 LEU 125 HB3 0.27 -0.07 -0.25 -0.04 1.64 1.56 1c8oA1 LEU 125 HG 0.04 -0.02 -0.16 -0.04 1.64 1.46 1c8oA1 LEU 125 HD13 -0.07 0.00 -0.07 -0.04 0.93 0.75 1c8oA1 LEU 125 HD23 0.08 0.01 -0.30 -0.04 0.89 0.64 1c8oA1 LEU 126 H 0.32 0.67 0.23 -0.55 8.37 9.04 1c8oA1 LEU 126 HA 0.08 0.36 0.87 -0.75 4.35 4.91 1c8oA1 LEU 126 HB2 0.01 0.01 -0.19 -0.04 1.64 1.44 1c8oA1 LEU 126 HB3 0.48 -0.02 0.10 -0.04 1.64 2.16 1c8oA1 LEU 126 HG 0.27 -0.00 -0.26 -0.04 1.64 1.61 1c8oA1 LEU 126 HD13 0.05 -0.01 -0.23 -0.04 0.93 0.70 1c8oA1 LEU 126 HD23 0.11 -0.02 -0.12 -0.04 0.89 0.82 1c8oA1 ALA 127 H 0.09 0.31 0.23 -0.55 8.40 8.48 1c8oA1 ALA 127 HA 0.08 0.19 0.99 -0.75 4.34 4.85 1c8oA1 ALA 127 HB3 0.08 -0.01 0.12 -0.04 1.41 1.57 1c8oA1 ILE 128 H 0.02 0.81 0.51 -0.55 8.25 9.03 1c8oA1 ILE 128 HA 0.06 0.28 1.28 -0.75 4.18 5.03 1c8oA1 ILE 128 HB 0.07 0.05 0.07 -0.04 1.89 2.04 1c8oA1 ILE 128 HG12 0.10 -0.01 -0.08 -0.04 1.49 1.45 1c8oA1 ILE 128 HG13 0.17 -0.09 -0.71 -0.04 1.21 0.54 1c8oA1 ILE 128 HG23 0.03 -0.00 -0.18 -0.04 0.93 0.73 1c8oA1 ILE 128 HD13 0.22 -0.02 -0.17 -0.04 0.88 0.87 1c8oA1 SER 129 H 0.03 0.69 0.48 -0.55 8.46 9.12 1c8oA1 SER 129 HA -0.04 0.39 1.09 -0.75 4.49 5.18 1c8oA1 SER 129 HB2 0.04 -0.04 -0.01 -0.04 3.95 3.90 1c8oA1 SER 129 HB3 0.06 -0.07 0.22 -0.04 3.93 4.10 1c8oA1 ALA 130 H -0.15 0.73 0.47 -0.55 8.40 8.90 1c8oA1 ALA 130 HA 0.02 0.19 1.23 -0.75 4.34 5.03 1c8oA1 ALA 130 HB3 -0.23 -0.00 0.04 -0.04 1.41 1.17 1c8oA1 VAL 131 H 0.16 0.80 0.52 -0.55 8.24 9.17 1c8oA1 VAL 131 HA 0.12 0.34 1.14 -0.75 4.13 4.98 1c8oA1 VAL 131 HB -0.24 0.02 0.04 -0.04 2.12 1.90 1c8oA1 VAL 131 HG13 0.13 -0.04 -0.20 -0.04 0.97 0.82 1c8oA1 VAL 131 HG23 0.16 -0.01 0.02 -0.04 0.95 1.07 1c8oA1 TYR 132 H -0.15 0.76 0.47 -0.55 8.29 8.81 1c8oA1 TYR 132 HA 0.02 0.16 1.15 -0.75 4.56 5.13 1c8oA1 TYR 132 HB2 -0.28 0.02 0.01 -0.04 3.06 2.78 1c8oA1 TYR 132 HB3 -0.36 -0.02 0.15 -0.04 2.98 2.71 1c8oA1 TYR 132 HD2 -0.13 -0.04 -0.01 -0.04 7.15 6.94 1c8oA1 TYR 132 HE2 -0.10 -0.02 -0.08 -0.04 6.85 6.61 1c8oA1 PHE 133 H -0.51 0.85 0.46 -0.55 8.34 8.59 1c8oA1 PHE 133 HA -0.25 0.50 1.09 -0.75 4.62 5.20 1c8oA1 PHE 133 HB2 0.30 -0.06 -0.12 -0.04 3.15 3.24 1c8oA1 PHE 133 HB3 -0.02 -0.07 0.01 -0.04 3.06 2.94 1c8oA1 PHE 133 HD2 -0.03 -0.06 -0.24 -0.04 7.28 6.92 1c8oA1 PHE 133 HE2 -0.45 -0.04 -0.13 -0.04 7.38 6.72 1c8oA1 PHE 133 HZ -0.93 -0.03 -0.16 -0.04 7.32 6.16 1c8oA1 LYS 134 H -1.02 0.50 0.29 -0.55 8.42 7.64 1c8oA1 LYS 134 HA -0.64 0.43 0.93 -0.75 4.32 4.28 1c8oA1 LYS 134 HB2 -0.53 0.07 -0.01 -0.04 1.87 1.36 1c8oA1 LYS 134 HB3 -0.34 -0.02 0.09 -0.04 1.79 1.47 1c8oA1 LYS 134 HG2 -0.25 0.05 -0.03 -0.04 1.46 1.19 1c8oA1 LYS 134 HG3 -0.21 -0.02 -0.02 -0.04 1.46 1.17 1c8oA1 LYS 134 HD2 -0.22 -0.01 -0.12 -0.04 1.69 1.30 1c8oA1 LYS 134 HD3 -0.30 -0.01 -0.51 -0.04 1.68 0.82 1c8oA1 LYS 134 HE2 -0.67 -0.04 -0.16 -0.04 2.99 2.08 1c8oA1 LYS 134 HE3 -0.50 0.01 -0.09 -0.04 2.99 2.37 1c8oA1 ALA 135 H -0.64 0.51 0.40 -0.55 8.40 8.12 1c8oA1 ALA 135 HA -0.30 0.13 0.76 -0.75 4.34 4.17 1c8oA1 ALA 135 HB3 -0.50 0.03 0.01 -0.04 1.41 0.91 1c8oA1 LYS 136 H -0.06 0.16 0.24 -0.55 8.42 8.20 1c8oA1 LYS 136 HA -0.03 0.09 1.06 -0.75 4.32 4.68 1c8oA1 LYS 136 HB2 0.06 -0.08 0.15 -0.04 1.87 1.96 1c8oA1 LYS 136 HB3 0.14 0.20 0.17 -0.04 1.79 2.26 1c8oA1 LYS 136 HG2 0.14 0.13 0.04 -0.04 1.46 1.73 1c8oA1 LYS 136 HG3 -0.00 -0.12 -0.04 -0.04 1.46 1.25 1c8oA1 LYS 136 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 1c8oA1 LYS 136 HD3 0.02 -0.04 0.04 -0.04 1.68 1.66 1c8oA1 LYS 136 HE2 0.06 -0.04 0.03 -0.04 2.99 3.00 1c8oA1 LYS 136 HE3 0.10 0.07 0.05 -0.04 2.99 3.18 1c8oA1 TRP 137 H 0.18 0.31 0.06 -0.55 7.97 7.96 1c8oA1 TRP 137 HA 0.22 0.11 0.47 -0.75 4.62 4.67 1c8oA1 TRP 137 HB2 0.19 -0.01 -0.23 -0.04 3.23 3.14 1c8oA1 TRP 137 HB3 0.18 0.03 -0.26 -0.04 3.23 3.14 1c8oA1 TRP 137 HD1 0.17 -0.10 -0.22 -0.04 7.22 7.02 1c8oA1 TRP 137 HE1 -0.08 0.57 0.16 -0.04 10.20 10.81 1c8oA1 TRP 137 HE3 -0.13 0.16 -0.24 -0.04 7.59 7.34 1c8oA1 TRP 137 HZ2 -0.04 -0.01 -0.08 -0.04 7.44 7.27 1c8oA1 TRP 137 HZ3 -0.57 0.13 -0.12 -0.04 7.13 6.53 1c8oA1 TRP 137 HH2 0.00 -0.02 -0.09 -0.04 7.19 7.04 1c8oA1 LEU 138 H 0.37 0.55 0.21 -0.55 8.37 8.95 1c8oA1 LEU 138 HA 0.18 0.03 0.37 -0.75 4.35 4.18 1c8oA1 LEU 138 HB2 0.19 0.01 -0.28 -0.04 1.64 1.52 1c8oA1 LEU 138 HB3 0.18 0.04 -0.07 -0.04 1.64 1.74 1c8oA1 LEU 138 HG 0.10 0.00 0.01 -0.04 1.64 1.71 1c8oA1 LEU 138 HD13 0.10 0.00 -0.03 -0.04 0.93 0.96 1c8oA1 LEU 138 HD23 0.09 0.00 -0.07 -0.04 0.89 0.87 1c8oA1 MET 139 H 0.29 0.05 -0.34 -0.55 8.47 7.93 1c8oA1 MET 139 HA 0.09 0.23 0.75 -0.75 4.52 4.83 1c8oA1 MET 139 HB2 0.11 -0.01 -0.12 -0.04 2.15 2.09 1c8oA1 MET 139 HB3 0.08 -0.05 0.09 -0.04 2.03 2.12 1c8oA1 MET 139 HG2 -0.05 -0.04 -0.06 -0.04 2.63 2.44 1c8oA1 MET 139 HG3 -0.06 -0.00 -0.16 -0.04 2.56 2.30 1c8oA1 MET 139 HE3 0.02 0.02 -0.06 -0.04 2.10 2.03 1c8oA1 PRO 140 HA 0.37 -0.09 0.34 -0.51 4.44 4.54 1c8oA1 PRO 140 HB2 0.15 -0.03 0.09 -0.04 2.28 2.44 1c8oA1 PRO 140 HB3 0.23 0.08 0.10 -0.04 2.02 2.39 1c8oA1 PRO 140 HG2 0.16 -0.01 0.05 -0.04 2.03 2.18 1c8oA1 PRO 140 HG3 0.27 0.14 0.02 -0.04 2.03 2.42 1c8oA1 PRO 140 HD2 0.12 0.06 0.07 -0.04 3.68 3.88 1c8oA1 PRO 140 HD3 0.18 0.29 -0.64 -0.04 3.65 3.44 1c8oA1 PHE 141 H 0.47 0.00 0.09 -0.55 8.34 8.35 1c8oA1 PHE 141 HA -0.06 0.04 0.32 -0.75 4.62 4.16 1c8oA1 PHE 141 HB2 -0.07 -0.12 0.09 -0.04 3.15 3.01 1c8oA1 PHE 141 HB3 -0.06 0.04 -0.04 -0.04 3.06 2.96 1c8oA1 PHE 141 HD2 -0.42 -0.06 -0.20 -0.04 7.28 6.56 1c8oA1 PHE 141 HE2 -1.04 -0.01 -0.20 -0.04 7.38 6.08 1c8oA1 PHE 141 HZ -0.66 -0.02 -0.14 -0.04 7.32 6.45 1c8oA1 GLU 142 H 0.09 0.24 0.26 -0.55 8.60 8.64 1c8oA1 GLU 142 HA 0.13 0.06 0.55 -0.75 4.29 4.27 1c8oA1 GLU 142 HB2 0.41 0.09 0.21 -0.04 2.09 2.76 1c8oA1 GLU 142 HB3 0.29 -0.07 0.01 -0.04 1.99 2.18 1c8oA1 GLU 142 HG2 0.17 0.01 0.07 -0.04 2.34 2.55 1c8oA1 GLU 142 HG3 0.10 0.08 0.13 -0.04 2.34 2.61 1c8oA1 LYS 143 H 0.10 0.24 0.28 -0.55 8.42 8.49 1c8oA1 LYS 143 HA 0.10 0.05 0.48 -0.75 4.32 4.21 1c8oA1 LYS 143 HB2 0.06 -0.00 0.20 -0.04 1.87 2.08 1c8oA1 LYS 143 HB3 0.05 -0.00 0.06 -0.04 1.79 1.86 1c8oA1 LYS 143 HG2 0.06 -0.05 0.10 -0.04 1.46 1.53 1c8oA1 LYS 143 HG3 0.10 0.10 0.11 -0.04 1.46 1.73 1c8oA1 LYS 143 HD2 0.06 -0.04 0.06 -0.04 1.69 1.73 1c8oA1 LYS 143 HD3 0.08 -0.02 0.04 -0.04 1.68 1.74 1c8oA1 LYS 143 HE2 0.11 0.24 0.13 -0.04 2.99 3.44 1c8oA1 LYS 143 HE3 0.08 -0.08 0.12 -0.04 2.99 3.07 1c8oA1 GLU 144 H 0.00 0.07 -0.29 -0.55 8.60 7.84 1c8oA1 GLU 144 HA -0.06 0.16 0.59 -0.75 4.29 4.22 1c8oA1 PHE 145 H 0.15 0.04 -0.53 -0.55 8.34 7.45 1c8oA1 PHE 145 HA 0.14 0.08 0.45 -0.75 4.62 4.54 1c8oA1 PHE 145 HB2 0.14 0.13 -0.08 -0.04 3.15 3.29 1c8oA1 PHE 145 HB3 0.22 -0.05 0.06 -0.04 3.06 3.25 1c8oA1 PHE 145 HD2 0.16 -0.04 0.02 -0.04 7.28 7.37 1c8oA1 PHE 145 HE2 0.08 -0.04 0.01 -0.04 7.38 7.39 1c8oA1 PHE 145 HZ 0.02 -0.04 0.01 -0.04 7.32 7.27 1c8oA1 THR 146 H 0.17 0.05 0.10 -0.55 8.28 8.06 1c8oA1 THR 146 HA 0.19 0.32 0.67 -0.75 4.39 4.82 1c8oA1 THR 146 HB 0.10 -0.00 0.29 -0.04 4.32 4.66 1c8oA1 THR 146 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.13 1c8oA1 SER 147 H 0.31 0.34 0.37 -0.55 8.46 8.93 1c8oA1 SER 147 HA 0.13 0.15 0.85 -0.75 4.49 4.86 1c8oA1 ASP 148 H 0.05 0.12 0.15 -0.55 8.40 8.17 1c8oA1 ASP 148 HA 0.14 0.28 0.84 -0.75 4.63 5.13 1c8oA1 ASP 148 HB2 0.01 -0.03 0.14 -0.04 2.71 2.79 1c8oA1 ASP 148 HB3 0.04 -0.01 -0.02 -0.04 2.70 2.67 1c8oA1 TYR 149 H 0.24 0.58 0.35 -0.55 8.29 8.91 1c8oA1 TYR 149 HA 0.01 0.17 0.88 -0.75 4.56 4.87 1c8oA1 TYR 149 HB2 0.03 -0.01 0.01 -0.04 3.06 3.05 1c8oA1 TYR 149 HB3 -0.01 0.12 -0.04 -0.04 2.98 3.01 1c8oA1 TYR 149 HD2 -0.04 0.04 -0.21 -0.04 7.15 6.91 1c8oA1 TYR 149 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.69 1c8oA1 PRO 150 HA 0.04 -0.01 0.44 -0.51 4.44 4.41 1c8oA1 PRO 150 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.25 1c8oA1 PRO 150 HB3 -0.09 0.00 -0.01 -0.04 2.02 1.89 1c8oA1 PRO 150 HG2 -0.02 0.04 0.04 -0.04 2.03 2.05 1c8oA1 PRO 150 HG3 -0.03 0.01 -0.03 -0.04 2.03 1.95 1c8oA1 PRO 150 HD2 0.05 0.11 0.19 -0.04 3.68 3.98 1c8oA1 PRO 150 HD3 -0.08 0.18 0.18 -0.04 3.65 3.89 1c8oA1 PHE 151 H 0.10 0.25 0.10 -0.55 8.34 8.23 1c8oA1 PHE 151 HA 0.08 0.17 0.92 -0.75 4.62 5.04 1c8oA1 PHE 151 HB2 0.02 0.02 -0.07 -0.04 3.15 3.08 1c8oA1 PHE 151 HB3 -0.01 0.15 0.13 -0.04 3.06 3.29 1c8oA1 PHE 151 HD2 0.02 -0.05 -0.31 -0.04 7.28 6.90 1c8oA1 PHE 151 HE2 -0.01 0.03 -0.15 -0.04 7.38 7.21 1c8oA1 PHE 151 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.18 1c8oA1 TYR 152 H -0.48 0.18 0.05 -0.55 8.29 7.49 1c8oA1 TYR 152 HA 0.00 0.26 0.90 -0.75 4.56 4.97 1c8oA1 TYR 152 HB2 -0.26 -0.02 0.14 -0.04 3.06 2.88 1c8oA1 TYR 152 HB3 -0.08 0.01 -0.11 -0.04 2.98 2.76 1c8oA1 TYR 152 HD2 -0.10 0.04 -0.09 -0.04 7.15 6.96 1c8oA1 TYR 152 HE2 -0.03 0.05 -0.05 -0.04 6.85 6.78 1c8oA1 VAL 153 H 0.19 0.37 0.14 -0.55 8.24 8.39 1c8oA1 VAL 153 HA 0.33 0.00 0.35 -0.75 4.13 4.06 1c8oA1 VAL 153 HB 0.09 0.01 0.03 -0.04 2.12 2.20 1c8oA1 VAL 153 HG13 0.07 -0.02 0.00 -0.04 0.97 0.98 1c8oA1 VAL 153 HG23 0.11 0.01 -0.03 -0.04 0.95 0.99 1c8oA1 SER 154 H 0.12 0.51 -0.19 -0.55 8.46 8.34 1c8oA1 SER 154 HA 0.09 0.18 0.46 -0.75 4.49 4.46 1c8oA1 SER 154 HB2 0.06 0.01 0.16 -0.04 3.95 4.13 1c8oA1 SER 154 HB3 0.06 0.14 -0.14 -0.04 3.93 3.95 1c8oA1 PRO 155 HA 0.22 0.10 0.37 -0.51 4.44 4.62 1c8oA1 PRO 155 HB2 0.05 -0.02 0.03 -0.04 2.28 2.31 1c8oA1 PRO 155 HB3 0.04 0.02 0.06 -0.04 2.02 2.09 1c8oA1 PRO 155 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 1c8oA1 PRO 155 HG3 0.02 0.08 -0.02 -0.04 2.03 2.07 1c8oA1 PRO 155 HD2 0.05 0.05 0.19 -0.04 3.68 3.93 1c8oA1 PRO 155 HD3 0.05 0.20 0.20 -0.04 3.65 4.06 1c8oA1 THR 156 H 0.07 -0.03 -0.35 -0.55 8.28 7.42 1c8oA1 THR 156 HA 0.05 0.19 0.77 -0.75 4.39 4.65 1c8oA1 THR 156 HB 0.02 0.02 0.00 -0.04 4.32 4.32 1c8oA1 THR 156 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.15 1c8oA1 GLU 157 H 0.04 -0.03 -0.05 -0.55 8.60 8.01 1c8oA1 GLU 157 HA -0.00 0.03 0.43 -0.75 4.29 3.99 1c8oA1 MET 158 H -0.04 0.14 0.31 -0.55 8.47 8.32 1c8oA1 MET 158 HA -0.18 0.27 0.92 -0.75 4.52 4.77 1c8oA1 MET 158 HB2 -0.08 -0.06 0.13 -0.04 2.15 2.09 1c8oA1 MET 158 HB3 -0.17 -0.07 0.01 -0.04 2.03 1.76 1c8oA1 MET 158 HG2 -0.11 0.27 0.05 -0.04 2.63 2.80 1c8oA1 MET 158 HG3 -0.14 -0.07 0.01 -0.04 2.56 2.32 1c8oA1 MET 158 HE3 -0.66 -0.03 -0.15 -0.04 2.10 1.22 1c8oA1 VAL 159 H -0.01 0.50 0.29 -0.55 8.24 8.46 1c8oA1 VAL 159 HA -0.00 0.08 0.82 -0.75 4.13 4.28 1c8oA1 VAL 159 HB 0.05 -0.03 0.07 -0.04 2.12 2.18 1c8oA1 VAL 159 HG13 -0.00 0.06 -0.08 -0.04 0.97 0.91 1c8oA1 VAL 159 HG23 0.01 -0.02 -0.26 -0.04 0.95 0.63 1c8oA1 ASP 160 H 0.01 0.10 0.13 -0.55 8.40 8.09 1c8oA1 ASP 160 HA 0.06 0.13 0.48 -0.75 4.63 4.55 1c8oA1 ASP 160 HB2 0.03 0.02 -0.04 -0.04 2.71 2.68 1c8oA1 ASP 160 HB3 0.01 -0.01 -0.00 -0.04 2.70 2.65 1c8oA1 VAL 161 H 0.10 0.49 0.33 -0.55 8.24 8.61 1c8oA1 VAL 161 HA 0.03 0.07 0.60 -0.75 4.13 4.07 1c8oA1 VAL 161 HB -0.02 0.10 -0.17 -0.04 2.12 1.99 1c8oA1 VAL 161 HG13 0.17 0.01 -0.16 -0.04 0.97 0.94 1c8oA1 VAL 161 HG23 -0.03 0.03 0.07 -0.04 0.95 0.98 1c8oA1 SER 162 H 0.04 0.17 0.17 -0.55 8.46 8.29 1c8oA1 SER 162 HA 0.09 0.13 0.57 -0.75 4.49 4.52 1c8oA1 SER 162 HB2 0.04 0.07 0.22 -0.04 3.95 4.24 1c8oA1 SER 162 HB3 0.04 -0.03 -0.02 -0.04 3.93 3.88 1c8oA1 MET 163 H 0.15 0.61 0.30 -0.55 8.47 8.98 1c8oA1 MET 163 HA 0.03 0.07 0.82 -0.75 4.52 4.68 1c8oA1 MET 163 HB2 0.13 -0.00 -0.05 -0.04 2.15 2.19 1c8oA1 MET 163 HB3 0.01 0.00 0.08 -0.04 2.03 2.08 1c8oA1 MET 163 HG2 -0.81 -0.03 -0.15 -0.04 2.63 1.61 1c8oA1 MET 163 HG3 -0.15 0.08 -0.30 -0.04 2.56 2.15 1c8oA1 MET 163 HE3 -0.03 0.00 -0.14 -0.04 2.10 1.89 1c8oA1 MET 164 H -0.04 0.57 0.25 -0.55 8.47 8.69 1c8oA1 MET 164 HA 0.05 0.04 0.65 -0.75 4.52 4.50 1c8oA1 MET 164 HB2 -0.46 0.22 0.11 -0.04 2.15 1.98 1c8oA1 MET 164 HB3 -0.48 -0.05 -0.05 -0.04 2.03 1.40 1c8oA1 MET 164 HG2 -0.12 -0.04 -0.01 -0.04 2.63 2.41 1c8oA1 MET 164 HG3 -0.17 -0.01 -0.02 -0.04 2.56 2.31 1c8oA1 MET 164 HE3 -0.56 0.02 -0.32 -0.04 2.10 1.20 1c8oA1 SER 165 H 0.21 0.22 0.15 -0.55 8.46 8.49 1c8oA1 SER 165 HA -0.11 0.32 0.95 -0.75 4.49 4.89 1c8oA1 SER 165 HB2 -0.67 -0.02 0.04 -0.04 3.95 3.26 1c8oA1 SER 165 HB3 0.14 0.02 -0.18 -0.04 3.93 3.87 1c8oA1 MET 166 H -0.66 0.60 0.30 -0.55 8.47 8.15 1c8oA1 MET 166 HA -0.29 0.05 0.61 -0.75 4.52 4.13 1c8oA1 MET 166 HB2 -0.26 0.07 0.09 -0.04 2.15 2.01 1c8oA1 MET 166 HB3 -0.55 -0.00 -0.20 -0.04 2.03 1.24 1c8oA1 MET 166 HG2 -0.63 -0.04 -0.06 -0.04 2.63 1.86 1c8oA1 MET 166 HG3 -0.19 -0.04 -0.13 -0.04 2.56 2.17 1c8oA1 MET 166 HE3 -0.13 0.01 -0.14 -0.04 2.10 1.80 1c8oA1 TYR 167 H -0.03 0.21 0.19 -0.55 8.29 8.11 1c8oA1 TYR 167 HA -0.11 0.17 1.07 -0.75 4.56 4.93 1c8oA1 TYR 167 HB2 -0.14 0.05 0.01 -0.04 3.06 2.93 1c8oA1 TYR 167 HB3 -0.13 -0.02 0.11 -0.04 2.98 2.90 1c8oA1 TYR 167 HD2 -0.33 -0.01 -0.02 -0.04 7.15 6.75 1c8oA1 TYR 167 HE2 -0.58 0.04 -0.08 -0.04 6.85 6.19 1c8oA1 GLY 168 H 0.06 0.15 0.12 -0.55 8.43 8.21 1c8oA1 GLY 168 HA2 -0.05 0.01 0.31 -0.51 4.01 3.78 1c8oA1 GLY 168 HA3 -0.01 0.10 0.48 -0.51 4.01 4.07 1c8oA1 GLU 169 H -0.03 0.05 -0.32 -0.55 8.60 7.76 1c8oA1 GLU 169 HA -0.08 0.22 0.94 -0.75 4.29 4.61 1c8oA1 GLU 169 HB2 -0.20 -0.05 -0.14 -0.04 2.09 1.66 1c8oA1 GLU 169 HB3 -0.88 0.08 -0.14 -0.04 1.99 1.01 1c8oA1 GLU 169 HG2 -0.21 0.00 -0.07 -0.04 2.34 2.02 1c8oA1 GLU 169 HG3 -0.25 -0.01 0.04 -0.04 2.34 2.09 1c8oA1 ALA 170 H -0.35 0.18 0.18 -0.55 8.40 7.87 1c8oA1 ALA 170 HA -0.26 0.25 1.16 -0.75 4.34 4.74 1c8oA1 ALA 170 HB3 -0.53 -0.02 -0.03 -0.04 1.41 0.79 1c8oA1 PHE 171 H -0.06 0.63 0.41 -0.55 8.34 8.77 1c8oA1 PHE 171 HA -0.05 0.18 0.84 -0.75 4.62 4.83 1c8oA1 PHE 171 HB2 -0.01 -0.05 -0.10 -0.04 3.15 2.95 1c8oA1 PHE 171 HB3 -0.02 0.03 0.03 -0.04 3.06 3.06 1c8oA1 PHE 171 HD2 -0.06 0.05 -0.02 -0.04 7.28 7.21 1c8oA1 PHE 171 HE2 -0.16 -0.01 -0.06 -0.04 7.38 7.10 1c8oA1 PHE 171 HZ -0.32 -0.00 -0.10 -0.04 7.32 6.86 1c8oA1 ASN 172 H 0.16 0.22 0.15 -0.55 8.53 8.52 1c8oA1 ASN 172 HA 0.05 0.17 0.33 -0.75 4.76 4.55 1c8oA1 ASN 172 HB2 0.06 -0.06 0.16 -0.04 2.88 3.00 1c8oA1 ASN 172 HB3 0.03 0.11 -0.08 -0.04 2.79 2.81 1c8oA1 ASN 172 HD21 0.01 -0.03 -0.10 -0.04 7.03 6.86 1c8oA1 ASN 172 HD22 0.01 0.17 -0.23 -0.04 7.74 7.65 1c8oA1 HIS 173 H 0.13 0.49 0.43 -0.55 8.41 8.92 1c8oA1 HIS 173 HA 0.02 0.29 0.93 -0.75 4.63 5.12 1c8oA1 HIS 173 HB2 0.04 -0.04 -0.05 -0.04 3.26 3.18 1c8oA1 HIS 173 HB3 0.01 0.01 0.09 -0.04 3.20 3.26 1c8oA1 HIS 173 HD2 0.02 -0.01 -0.10 -0.04 6.97 6.83 1c8oA1 HIS 173 HE1 -0.03 -0.01 -0.23 -0.04 7.75 7.44 1c8oA1 ALA 174 H -1.25 0.19 0.23 -0.55 8.40 7.03 1c8oA1 ALA 174 HA 0.07 0.03 0.41 -0.75 4.34 4.10 1c8oA1 ALA 174 HB3 -0.05 0.06 -0.06 -0.04 1.41 1.32 1c8oA1 SER 175 H -0.02 0.20 0.05 -0.55 8.46 8.15 1c8oA1 SER 175 HA -0.14 0.24 1.20 -0.75 4.49 5.04 1c8oA1 SER 175 HB2 -0.01 -0.03 0.18 -0.04 3.95 4.06 1c8oA1 SER 175 HB3 -0.06 0.05 0.13 -0.04 3.93 4.01 1c8oA1 VAL 176 H -0.44 0.14 -0.09 -0.55 8.24 7.31 1c8oA1 VAL 176 HA -0.33 0.02 0.35 -0.75 4.13 3.42 1c8oA1 VAL 176 HB -2.11 0.00 -0.04 -0.04 2.12 -0.06 1c8oA1 VAL 176 HG13 -0.73 -0.02 -0.15 -0.04 0.97 0.04 1c8oA1 VAL 176 HG23 -0.39 0.01 -0.09 -0.04 0.95 0.44 1c8oA1 LYS 177 H -0.31 0.17 0.04 -0.55 8.42 7.77 1c8oA1 LYS 177 HA -0.32 0.08 0.79 -0.75 4.32 4.12 1c8oA1 LYS 177 HB2 -0.15 -0.03 0.19 -0.04 1.87 1.84 1c8oA1 LYS 177 HB3 -0.15 -0.01 0.05 -0.04 1.79 1.63 1c8oA1 LYS 177 HG2 -0.20 0.22 -0.52 -0.04 1.46 0.92 1c8oA1 LYS 177 HG3 -0.12 -0.03 -0.02 -0.04 1.46 1.25 1c8oA1 LYS 177 HD2 -0.11 -0.06 -0.01 -0.04 1.69 1.47 1c8oA1 LYS 177 HD3 -0.17 -0.03 0.05 -0.04 1.68 1.49 1c8oA1 LYS 177 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.83 1c8oA1 LYS 177 HE3 -0.08 -0.07 -0.02 -0.04 2.99 2.77 1c8oA1 GLU 178 H -0.43 0.38 0.04 -0.55 8.60 8.05 1c8oA1 GLU 178 HA -0.26 0.21 0.93 -0.75 4.29 4.42 1c8oA1 GLU 178 HB2 -1.20 0.17 -0.04 -0.04 2.09 0.99 1c8oA1 GLU 178 HB3 -1.04 -0.08 0.07 -0.04 1.99 0.89 1c8oA1 GLU 178 HG2 -0.38 -0.12 -0.24 -0.04 2.34 1.56 1c8oA1 GLU 178 HG3 0.02 0.05 -0.09 -0.04 2.34 2.28 1c8oA1 SER 179 H -0.22 0.18 0.13 -0.55 8.46 8.00 1c8oA1 SER 179 HA -0.09 0.09 0.38 -0.75 4.49 4.12 1c8oA1 SER 179 HB2 0.02 0.03 0.08 -0.04 3.95 4.04 1c8oA1 SER 179 HB3 -0.02 0.02 0.11 -0.04 3.93 4.00 1c8oA1 PHE 180 H -0.86 0.04 -0.51 -0.55 8.34 6.46 1c8oA1 PHE 180 HA 0.05 0.20 0.83 -0.75 4.62 4.95 1c8oA1 PHE 180 HB2 0.08 0.02 0.01 -0.04 3.15 3.22 1c8oA1 PHE 180 HB3 0.08 -0.00 -0.04 -0.04 3.06 3.05 1c8oA1 PHE 180 HD2 0.13 -0.03 -0.18 -0.04 7.28 7.15 1c8oA1 PHE 180 HE2 0.26 -0.02 -0.08 -0.04 7.38 7.49 1c8oA1 PHE 180 HZ 0.88 -0.03 -0.07 -0.04 7.32 8.06 1c8oA1 GLY 181 H -0.10 0.29 -0.47 -0.55 8.43 7.60 1c8oA1 GLY 181 HA2 -0.00 -0.04 0.30 -0.51 4.01 3.76 1c8oA1 GLY 181 HA3 0.10 0.19 0.78 -0.51 4.01 4.57 1c8oA1 ASN 182 H -0.03 0.09 0.18 -0.55 8.53 8.23 1c8oA1 ASN 182 HA -0.31 0.14 0.96 -0.75 4.76 4.79 1c8oA1 ASN 182 HB2 -0.09 -0.10 0.12 -0.04 2.88 2.77 1c8oA1 ASN 182 HB3 -0.18 0.22 0.11 -0.04 2.79 2.90 1c8oA1 ASN 182 HD21 -0.10 0.00 -0.03 -0.04 7.03 6.86 1c8oA1 ASN 182 HD22 -0.10 0.02 0.00 -0.04 7.74 7.63 1c8oA1 PHE 183 H -0.72 0.53 0.18 -0.55 8.34 7.78 1c8oA1 PHE 183 HA -0.10 0.04 0.73 -0.75 4.62 4.54 1c8oA1 PHE 183 HB2 -0.13 0.10 -0.31 -0.04 3.15 2.76 1c8oA1 PHE 183 HB3 -0.11 -0.04 -0.35 -0.04 3.06 2.52 1c8oA1 PHE 183 HD2 -0.22 0.08 -0.56 -0.04 7.28 6.54 1c8oA1 PHE 183 HE2 -0.54 0.02 -0.21 -0.04 7.38 6.60 1c8oA1 PHE 183 HZ -3.13 -0.03 -0.16 -0.04 7.32 3.96 1c8oA1 SER 184 H 0.11 0.57 0.22 -0.55 8.46 8.81 1c8oA1 SER 184 HA -0.14 0.24 1.03 -0.75 4.49 4.87 1c8oA1 SER 184 HB2 0.03 0.00 0.07 -0.04 3.95 4.01 1c8oA1 SER 184 HB3 -0.03 0.00 0.07 -0.04 3.93 3.93 1c8oA1 ILE 185 H -0.33 0.57 0.31 -0.55 8.25 8.25 1c8oA1 ILE 185 HA 0.00 0.33 0.99 -0.75 4.18 4.75 1c8oA1 ILE 185 HB 0.17 -0.10 -0.32 -0.04 1.89 1.59 1c8oA1 ILE 185 HG12 0.11 0.01 -0.18 -0.04 1.49 1.39 1c8oA1 ILE 185 HG13 0.18 -0.07 -0.23 -0.04 1.21 1.05 1c8oA1 ILE 185 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.74 1c8oA1 ILE 185 HD13 0.05 0.03 -0.29 -0.04 0.88 0.63 1c8oA1 ILE 186 H -0.02 0.51 0.29 -0.55 8.25 8.49 1c8oA1 ILE 186 HA -0.04 0.42 1.01 -0.75 4.18 4.82 1c8oA1 ILE 186 HB -0.01 -0.04 -0.22 -0.04 1.89 1.59 1c8oA1 ILE 186 HG12 0.06 0.08 -0.14 -0.04 1.49 1.45 1c8oA1 ILE 186 HG13 0.08 -0.02 -0.18 -0.04 1.21 1.05 1c8oA1 ILE 186 HG23 -0.08 0.00 -0.16 -0.04 0.93 0.66 1c8oA1 ILE 186 HD13 -0.36 -0.01 -0.28 -0.04 0.88 0.18 1c8oA1 GLU 187 H 0.01 0.23 0.10 -0.55 8.60 8.40 1c8oA1 GLU 187 HA 0.01 0.27 1.08 -0.75 4.29 4.90 1c8oA1 GLU 187 HB2 0.03 0.08 -0.12 -0.04 2.09 2.05 1c8oA1 GLU 187 HB3 0.06 -0.10 0.15 -0.04 1.99 2.06 1c8oA1 GLU 187 HG2 0.06 -0.05 -0.43 -0.04 2.34 1.89 1c8oA1 GLU 187 HG3 0.06 -0.03 -0.28 -0.04 2.34 2.05 1c8oA1 LEU 188 H -0.03 0.81 0.24 -0.55 8.37 8.85 1c8oA1 LEU 188 HA -0.21 0.18 0.80 -0.75 4.35 4.37 1c8oA1 LEU 188 HB2 -0.02 -0.04 0.20 -0.04 1.64 1.75 1c8oA1 LEU 188 HB3 -0.34 0.03 0.01 -0.04 1.64 1.30 1c8oA1 LEU 188 HG -0.43 -0.05 -0.26 -0.04 1.64 0.86 1c8oA1 LEU 188 HD13 -0.15 0.01 -0.09 -0.04 0.93 0.67 1c8oA1 LEU 188 HD23 -0.57 0.01 -0.10 -0.04 0.89 0.18 1c8oA1 PRO 189 HA 0.06 0.01 0.69 -0.51 4.44 4.70 1c8oA1 PRO 189 HB2 0.14 0.13 -0.03 -0.04 2.28 2.47 1c8oA1 PRO 189 HB3 0.11 0.01 -0.01 -0.04 2.02 2.10 1c8oA1 PRO 189 HG2 0.19 -0.07 0.06 -0.04 2.03 2.17 1c8oA1 PRO 189 HG3 0.16 0.06 0.05 -0.04 2.03 2.25 1c8oA1 PRO 189 HD2 0.23 0.07 0.28 -0.04 3.68 4.21 1c8oA1 PRO 189 HD3 0.17 0.33 0.10 -0.04 3.65 4.22 1c8oA1 TYR 190 H 0.24 0.62 0.38 -0.55 8.29 8.97 1c8oA1 TYR 190 HA 0.21 0.02 0.84 -0.75 4.56 4.87 1c8oA1 TYR 190 HB2 0.12 -0.00 -0.09 -0.04 3.06 3.04 1c8oA1 TYR 190 HB3 -0.02 0.05 -0.05 -0.04 2.98 2.92 1c8oA1 TYR 190 HD2 -0.27 -0.01 -0.57 -0.04 7.15 6.26 1c8oA1 TYR 190 HE2 -0.81 0.02 -0.30 -0.04 6.85 5.72 1c8oA1 VAL 191 H 0.20 0.68 0.20 -0.55 8.24 8.76 1c8oA1 VAL 191 HA 0.13 0.04 0.42 -0.75 4.13 3.97 1c8oA1 VAL 191 HB 0.06 -0.06 0.10 -0.04 2.12 2.18 1c8oA1 VAL 191 HG13 0.07 0.00 0.02 -0.04 0.97 1.02 1c8oA1 VAL 191 HG23 0.12 0.07 -0.08 -0.04 0.95 1.02 1c8oA1 GLY 192 H 0.09 0.20 0.18 -0.55 8.43 8.36 1c8oA1 GLY 192 HA2 0.06 0.01 0.34 -0.51 4.01 3.92 1c8oA1 GLY 192 HA3 0.08 0.14 1.07 -0.51 4.01 4.79 1c8oA1 ASP 193 H 0.12 0.08 0.13 -0.55 8.40 8.18 1c8oA1 ASP 193 HA 0.09 0.17 0.63 -0.75 4.63 4.77 1c8oA1 ASP 193 HB2 0.06 -0.01 0.18 -0.04 2.71 2.91 1c8oA1 ASP 193 HB3 0.06 0.08 -0.04 -0.04 2.70 2.76 1c8oA1 THR 194 H 0.20 0.15 0.07 -0.55 8.28 8.15 1c8oA1 THR 194 HA 0.13 0.24 0.98 -0.75 4.39 4.98 1c8oA1 THR 194 HB 0.17 0.06 0.01 -0.04 4.32 4.52 1c8oA1 THR 194 HG23 0.11 -0.00 -0.10 -0.04 1.22 1.18 1c8oA1 SER 195 H 0.18 0.28 0.17 -0.55 8.46 8.54 1c8oA1 SER 195 HA 0.09 0.10 0.76 -0.75 4.49 4.69 1c8oA1 SER 195 HB2 0.07 0.01 -0.29 -0.04 3.95 3.69 1c8oA1 SER 195 HB3 0.11 0.04 -0.31 -0.04 3.93 3.73 1c8oA1 MET 196 H -0.01 0.70 0.14 -0.55 8.47 8.75 1c8oA1 MET 196 HA 0.15 0.16 0.95 -0.75 4.52 5.03 1c8oA1 MET 196 HB2 0.25 0.00 -0.06 -0.04 2.15 2.30 1c8oA1 MET 196 HB3 0.21 -0.01 0.13 -0.04 2.03 2.32 1c8oA1 MET 196 HG2 0.15 -0.01 -0.33 -0.04 2.63 2.40 1c8oA1 MET 196 HG3 0.18 0.02 -0.03 -0.04 2.56 2.68 1c8oA1 MET 196 HE3 0.20 -0.01 -0.11 -0.04 2.10 2.15 1c8oA1 VAL 197 H 0.14 0.20 0.04 -0.55 8.24 8.07 1c8oA1 VAL 197 HA 0.08 0.40 0.95 -0.75 4.13 4.81 1c8oA1 VAL 197 HB 0.36 -0.05 0.11 -0.04 2.12 2.50 1c8oA1 VAL 197 HG13 0.21 0.01 -0.21 -0.04 0.97 0.94 1c8oA1 VAL 197 HG23 0.11 -0.00 -0.18 -0.04 0.95 0.83 1c8oA1 VAL 198 H 0.04 0.42 0.20 -0.55 8.24 8.34 1c8oA1 VAL 198 HA 0.05 0.12 0.75 -0.75 4.13 4.29 1c8oA1 VAL 198 HB -0.00 -0.04 0.01 -0.04 2.12 2.04 1c8oA1 VAL 198 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 1c8oA1 VAL 198 HG23 0.03 0.02 -0.13 -0.04 0.95 0.83 1c8oA1 ILE 199 H 0.01 0.21 0.12 -0.55 8.25 8.04 1c8oA1 ILE 199 HA -0.01 0.24 0.91 -0.75 4.18 4.57 1c8oA1 ILE 199 HB -0.05 -0.02 0.14 -0.04 1.89 1.91 1c8oA1 ILE 199 HG12 0.03 0.03 -0.15 -0.04 1.49 1.36 1c8oA1 ILE 199 HG13 0.16 0.01 -0.31 -0.04 1.21 1.02 1c8oA1 ILE 199 HG23 -0.46 -0.01 -0.23 -0.04 0.93 0.19 1c8oA1 ILE 199 HD13 0.25 -0.01 -0.10 -0.04 0.88 0.98 1c8oA1 LEU 200 H 0.02 0.63 0.17 -0.55 8.37 8.64 1c8oA1 LEU 200 HA -0.01 0.21 0.94 -0.75 4.35 4.73 1c8oA1 LEU 200 HB2 0.00 -0.03 -0.12 -0.04 1.64 1.45 1c8oA1 LEU 200 HB3 0.02 -0.04 0.09 -0.04 1.64 1.67 1c8oA1 LEU 200 HG 0.00 0.12 -0.24 -0.04 1.64 1.48 1c8oA1 LEU 200 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.86 1c8oA1 LEU 200 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1c8oA1 PRO 201 HA 0.13 0.05 0.46 -0.51 4.44 4.57 1c8oA1 PRO 201 HB2 0.00 0.14 0.03 -0.04 2.28 2.41 1c8oA1 PRO 201 HB3 0.04 -0.04 -0.05 -0.04 2.02 1.93 1c8oA1 PRO 201 HG2 0.00 -0.10 -0.01 -0.04 2.03 1.88 1c8oA1 PRO 201 HG3 -0.02 0.06 -0.08 -0.04 2.03 1.96 1c8oA1 PRO 201 HD2 -0.01 0.11 0.16 -0.04 3.68 3.90 1c8oA1 PRO 201 HD3 -0.03 0.31 0.17 -0.04 3.65 4.07 1c8oA1 ASP 202 H 0.04 0.71 0.43 -0.55 8.40 9.04 1c8oA1 ASP 202 HA -0.01 0.12 0.44 -0.75 4.63 4.43 1c8oA1 ASP 202 HB2 -0.03 -0.05 0.07 -0.04 2.71 2.66 1c8oA1 ASP 202 HB3 -0.03 -0.03 -0.01 -0.04 2.70 2.59 1c8oA1 ASN 203 H -0.01 0.03 -0.02 -0.55 8.53 7.98 1c8oA1 ASN 203 HA -0.06 0.21 0.76 -0.75 4.76 4.92 1c8oA1 ASN 203 HB2 -0.01 -0.09 0.09 -0.04 2.88 2.83 1c8oA1 ASN 203 HB3 -0.03 -0.01 0.05 -0.04 2.79 2.76 1c8oA1 ASN 203 HD21 -0.02 0.05 0.01 -0.04 7.03 7.03 1c8oA1 ASN 203 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.70 1c8oA1 ILE 204 H -0.11 0.17 0.12 -0.55 8.25 7.88 1c8oA1 ILE 204 HA -0.13 0.21 0.31 -0.75 4.18 3.81 1c8oA1 ILE 204 HB -0.31 0.06 0.14 -0.04 1.89 1.73 1c8oA1 ILE 204 HG12 -0.15 -0.07 0.07 -0.04 1.49 1.30 1c8oA1 ILE 204 HG13 -0.11 -0.01 -0.20 -0.04 1.21 0.84 1c8oA1 ILE 204 HG23 -0.39 0.02 0.04 -0.04 0.93 0.56 1c8oA1 ILE 204 HD13 -0.29 0.01 0.01 -0.04 0.88 0.57 1c8oA1 ASP 205 H -0.04 -0.07 -0.70 -0.55 8.40 7.04 1c8oA1 ASP 205 HA -0.00 0.23 0.69 -0.75 4.63 4.79 1c8oA1 ASP 205 HB2 0.01 0.00 0.19 -0.04 2.71 2.87 1c8oA1 ASP 205 HB3 -0.01 0.11 -0.21 -0.04 2.70 2.55 1c8oA1 GLY 206 H -0.00 0.35 -0.01 -0.55 8.43 8.23 1c8oA1 GLY 206 HA2 0.03 0.18 0.69 -0.51 4.01 4.41 1c8oA1 GLY 206 HA3 0.03 0.02 0.34 -0.51 4.01 3.90 1c8oA1 LEU 207 H 0.02 0.17 -0.27 -0.55 8.37 7.74 1c8oA1 LEU 207 HA 0.02 0.07 0.33 -0.75 4.35 4.02 1c8oA1 LEU 207 HB2 0.02 0.07 0.07 -0.04 1.64 1.76 1c8oA1 LEU 207 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 1c8oA1 LEU 207 HG 0.03 -0.03 -0.18 -0.04 1.64 1.42 1c8oA1 LEU 207 HD13 0.00 -0.00 0.06 -0.04 0.93 0.95 1c8oA1 LEU 207 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 1c8oA1 GLU 208 H 0.03 0.16 -0.23 -0.55 8.60 8.01 1c8oA1 GLU 208 HA 0.02 0.07 0.31 -0.75 4.29 3.94 1c8oA1 GLU 208 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 1c8oA1 GLU 208 HB3 0.03 -0.02 0.09 -0.04 1.99 2.05 1c8oA1 GLU 208 HG2 0.02 0.02 -0.31 -0.04 2.34 2.02 1c8oA1 GLU 208 HG3 0.01 0.00 -0.07 -0.04 2.34 2.24 1c8oA1 SER 209 H 0.05 0.14 -0.08 -0.55 8.46 8.02 1c8oA1 SER 209 HA 0.03 0.03 0.34 -0.75 4.49 4.13 1c8oA1 SER 209 HB2 0.17 -0.00 0.05 -0.04 3.95 4.13 1c8oA1 SER 209 HB3 0.08 -0.06 0.08 -0.04 3.93 4.00 1c8oA1 ILE 210 H 0.08 0.23 -0.47 -0.55 8.25 7.53 1c8oA1 ILE 210 HA 0.11 0.04 0.30 -0.75 4.18 3.87 1c8oA1 ILE 210 HB -0.02 0.10 0.09 -0.04 1.89 2.02 1c8oA1 ILE 210 HG12 0.11 0.36 0.04 -0.04 1.49 1.96 1c8oA1 ILE 210 HG13 0.04 -0.12 -0.17 -0.04 1.21 0.92 1c8oA1 ILE 210 HG23 -0.29 -0.03 -0.22 -0.04 0.93 0.35 1c8oA1 ILE 210 HD13 0.42 -0.02 -0.27 -0.04 0.88 0.97 1c8oA1 GLU 211 H 0.01 0.70 0.09 -0.55 8.60 8.86 1c8oA1 GLU 211 HA 0.06 -0.03 0.36 -0.75 4.29 3.92 1c8oA1 GLU 211 HB2 0.13 -0.06 0.03 -0.04 2.09 2.15 1c8oA1 GLU 211 HB3 0.06 0.03 0.09 -0.04 1.99 2.12 1c8oA1 GLU 211 HG2 0.01 -0.00 0.12 -0.04 2.34 2.43 1c8oA1 GLU 211 HG3 0.00 0.06 -0.11 -0.04 2.34 2.25 1c8oA1 GLN 212 H -0.02 0.61 -0.21 -0.55 8.47 8.30 1c8oA1 GLN 212 HA -0.02 0.04 0.45 -0.75 4.36 4.07 1c8oA1 GLN 212 HB2 -0.03 -0.05 0.15 -0.04 2.15 2.18 1c8oA1 GLN 212 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.98 1c8oA1 GLN 212 HG2 -0.02 0.54 0.09 -0.04 2.40 2.97 1c8oA1 GLN 212 HG3 -0.04 0.11 -0.03 -0.04 2.39 2.39 1c8oA1 GLN 212 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 1c8oA1 GLN 212 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1c8oA1 ASN 213 H -0.10 0.39 -0.95 -0.55 8.53 7.33 1c8oA1 ASN 213 HA -0.16 0.11 0.80 -0.75 4.76 4.76 1c8oA1 ASN 213 HB2 -0.84 0.24 0.07 -0.04 2.88 2.32 1c8oA1 ASN 213 HB3 -0.72 -0.19 0.13 -0.04 2.79 1.97 1c8oA1 ASN 213 HD21 -0.15 -0.15 -0.05 -0.04 7.03 6.64 1c8oA1 ASN 213 HD22 -0.72 0.40 0.00 -0.04 7.74 7.38 1c8oA1 LEU 214 H -0.00 0.53 0.01 -0.55 8.37 8.36 1c8oA1 LEU 214 HA 0.08 -0.01 0.59 -0.75 4.35 4.26 1c8oA1 LEU 214 HB2 0.08 0.17 0.24 -0.04 1.64 2.09 1c8oA1 LEU 214 HB3 0.03 -0.07 0.12 -0.04 1.64 1.68 1c8oA1 LEU 214 HG 0.22 0.02 -0.05 -0.04 1.64 1.79 1c8oA1 LEU 214 HD13 -0.09 -0.01 -0.03 -0.04 0.93 0.76 1c8oA1 LEU 214 HD23 0.03 -0.04 -0.07 -0.04 0.89 0.77 1c8oA1 THR 215 H -0.18 0.15 0.29 -0.55 8.28 7.99 1c8oA1 THR 215 HA -0.06 0.27 0.89 -0.75 4.39 4.73 1c8oA1 THR 215 HB -0.08 -0.05 0.14 -0.04 4.32 4.30 1c8oA1 THR 215 HG23 -0.06 0.10 -0.23 -0.04 1.22 0.99 1c8oA1 ASP 216 H -0.07 0.23 0.15 -0.55 8.40 8.16 1c8oA1 ASP 216 HA -0.00 0.12 0.42 -0.75 4.63 4.41 1c8oA1 ASP 216 HB2 -0.05 -0.01 0.14 -0.04 2.71 2.74 1c8oA1 ASP 216 HB3 -0.03 0.06 0.02 -0.04 2.70 2.70 1c8oA1 THR 217 H -0.09 0.06 -0.16 -0.55 8.28 7.54 1c8oA1 THR 217 HA -0.09 0.13 0.36 -0.75 4.39 4.03 1c8oA1 THR 217 HB -0.11 -0.07 0.08 -0.04 4.32 4.18 1c8oA1 THR 217 HG23 -0.09 0.02 -0.14 -0.04 1.22 0.97 1c8oA1 ASN 218 H -0.27 0.03 -0.16 -0.55 8.53 7.58 1c8oA1 ASN 218 HA -0.66 0.05 0.37 -0.75 4.76 3.77 1c8oA1 ASN 218 HB2 -0.64 -0.16 0.27 -0.04 2.88 2.30 1c8oA1 ASN 218 HB3 -2.26 0.05 0.02 -0.04 2.79 0.56 1c8oA1 ASN 218 HD21 0.10 -0.04 0.07 -0.04 7.03 7.11 1c8oA1 ASN 218 HD22 0.01 0.29 0.15 -0.04 7.74 8.14 1c8oA1 PHE 219 H -0.33 0.58 0.00 -0.55 8.34 8.05 1c8oA1 PHE 219 HA -0.11 -0.01 0.23 -0.75 4.62 3.98 1c8oA1 PHE 219 HB2 -0.14 0.01 0.05 -0.04 3.15 3.03 1c8oA1 PHE 219 HB3 -0.14 0.02 0.07 -0.04 3.06 2.97 1c8oA1 PHE 219 HD2 0.06 -0.01 -0.09 -0.04 7.28 7.19 1c8oA1 PHE 219 HE2 0.03 0.02 -0.09 -0.04 7.38 7.29 1c8oA1 PHE 219 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 1c8oA1 LYS 220 H -0.09 0.51 -0.37 -0.55 8.42 7.91 1c8oA1 LYS 220 HA -0.18 -0.02 0.37 -0.75 4.32 3.72 1c8oA1 LYS 221 H -0.24 0.67 0.02 -0.55 8.42 8.31 1c8oA1 LYS 221 HA -0.07 -0.03 0.41 -0.75 4.32 3.87 1c8oA1 LYS 221 HB2 -0.17 0.02 0.13 -0.04 1.87 1.81 1c8oA1 LYS 221 HB3 -0.40 0.00 0.25 -0.04 1.79 1.60 1c8oA1 LYS 221 HG2 0.07 -0.01 -0.17 -0.04 1.46 1.30 1c8oA1 LYS 221 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.39 1c8oA1 LYS 221 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.56 1c8oA1 LYS 221 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.55 1c8oA1 LYS 221 HE2 0.04 0.01 -0.03 -0.04 2.99 2.96 1c8oA1 LYS 221 HE3 0.07 -0.02 -0.03 -0.04 2.99 2.96 1c8oA1 TRP 222 H -0.35 0.54 -0.03 -0.55 7.97 7.58 1c8oA1 TRP 222 HA -0.01 -0.04 0.26 -0.75 4.62 4.08 1c8oA1 TRP 222 HB2 -0.01 0.09 -0.09 -0.04 3.23 3.17 1c8oA1 TRP 222 HB3 0.12 -0.05 -0.10 -0.04 3.23 3.16 1c8oA1 TRP 222 HD1 0.07 -0.01 -0.09 -0.04 7.22 7.15 1c8oA1 TRP 222 HE1 0.22 -0.03 -0.07 -0.04 10.20 10.28 1c8oA1 TRP 222 HE3 0.15 0.05 -0.17 -0.04 7.59 7.58 1c8oA1 TRP 222 HZ2 0.71 0.00 -0.07 -0.04 7.44 8.04 1c8oA1 TRP 222 HZ3 -0.01 0.01 -0.12 -0.04 7.13 6.97 1c8oA1 TRP 222 HH2 0.06 0.12 -0.18 -0.04 7.19 7.16 1c8oA1 SER 223 H -0.16 0.62 -0.34 -0.55 8.46 8.03 1c8oA1 SER 223 HA -0.09 -0.01 0.32 -0.75 4.49 3.95 1c8oA1 SER 223 HB2 -0.26 0.14 0.16 -0.04 3.95 3.94 1c8oA1 SER 223 HB3 -0.18 -0.08 -0.05 -0.04 3.93 3.58 1c8oA1 ASP 224 H -0.06 0.58 -0.04 -0.55 8.40 8.33 1c8oA1 ASP 224 HA -0.02 -0.00 0.38 -0.75 4.63 4.24 1c8oA1 ASP 224 HB2 -0.01 0.08 0.16 -0.04 2.71 2.89 1c8oA1 ASP 224 HB3 -0.01 -0.08 0.04 -0.04 2.70 2.61 1c8oA1 SER 225 H 0.04 0.36 -0.21 -0.55 8.46 8.11 1c8oA1 SER 225 HA 0.02 -0.01 0.32 -0.75 4.49 4.07 1c8oA1 SER 225 HB2 0.03 -0.10 0.09 -0.04 3.95 3.93 1c8oA1 SER 225 HB3 0.07 -0.04 0.04 -0.04 3.93 3.95 1c8oA1 MET 226 H 0.01 0.41 -0.78 -0.55 8.47 7.56 1c8oA1 MET 226 HA 0.01 0.13 0.57 -0.75 4.52 4.48 1c8oA1 MET 226 HB2 0.00 0.03 0.03 -0.04 2.15 2.17 1c8oA1 MET 226 HB3 0.01 -0.11 -0.25 -0.04 2.03 1.64 1c8oA1 MET 226 HG2 -0.01 -0.10 -0.25 -0.04 2.63 2.23 1c8oA1 MET 226 HG3 -0.00 0.18 0.07 -0.04 2.56 2.76 1c8oA1 MET 226 HE3 0.00 -0.02 -0.11 -0.04 2.10 1.94 1c8oA1 ASP 227 H 0.03 0.53 0.35 -0.55 8.40 8.76 1c8oA1 ASP 227 HA -0.00 0.14 0.85 -0.75 4.63 4.87 1c8oA1 ASP 227 HB2 0.01 -0.05 -0.01 -0.04 2.71 2.62 1c8oA1 ASP 227 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.64 1c8oA1 ALA 228 H -0.04 0.13 0.12 -0.55 8.40 8.07 1c8oA1 ALA 228 HA -0.06 0.04 0.27 -0.75 4.34 3.84 1c8oA1 ALA 228 HB3 -0.12 0.00 0.05 -0.04 1.41 1.30 1c8oA1 MET 229 H -0.08 0.70 0.49 -0.55 8.47 9.04 1c8oA1 MET 229 HA -0.17 0.12 0.84 -0.75 4.52 4.56 1c8oA1 MET 229 HB2 0.00 0.09 -0.10 -0.04 2.15 2.10 1c8oA1 MET 229 HB3 0.00 -0.02 0.05 -0.04 2.03 2.03 1c8oA1 MET 229 HG2 -0.08 0.05 0.01 -0.04 2.63 2.57 1c8oA1 MET 229 HG3 -0.05 0.01 0.06 -0.04 2.56 2.54 1c8oA1 MET 229 HE3 0.07 0.01 -0.10 -0.04 2.10 2.04 1c8oA1 PHE 230 H 0.03 0.18 0.15 -0.55 8.34 8.15 1c8oA1 PHE 230 HA -0.07 0.25 0.94 -0.75 4.62 4.99 1c8oA1 PHE 230 HB2 -0.05 -0.04 0.18 -0.04 3.15 3.20 1c8oA1 PHE 230 HB3 -0.05 -0.00 -0.03 -0.04 3.06 2.94 1c8oA1 PHE 230 HD2 -0.07 0.06 -0.20 -0.04 7.28 7.03 1c8oA1 PHE 230 HE2 -0.06 0.01 -0.09 -0.04 7.38 7.20 1c8oA1 PHE 230 HZ -0.05 -0.00 -0.06 -0.04 7.32 7.17 1c8oA1 ILE 231 H 0.12 0.47 0.22 -0.55 8.25 8.51 1c8oA1 ILE 231 HA 0.03 0.15 0.85 -0.75 4.18 4.45 1c8oA1 ILE 231 HB 0.08 0.08 -0.23 -0.04 1.89 1.77 1c8oA1 ILE 231 HG12 0.16 -0.00 -0.17 -0.04 1.49 1.43 1c8oA1 ILE 231 HG13 0.01 -0.07 -0.52 -0.04 1.21 0.59 1c8oA1 ILE 231 HG23 -0.10 0.01 0.01 -0.04 0.93 0.80 1c8oA1 ILE 231 HD13 0.30 0.01 -0.04 -0.04 0.88 1.12 1c8oA1 ASP 232 H 0.03 0.15 0.15 -0.55 8.40 8.17 1c8oA1 ASP 232 HA -0.05 0.11 0.83 -0.75 4.63 4.76 1c8oA1 ASP 232 HB2 0.06 -0.01 0.15 -0.04 2.71 2.88 1c8oA1 ASP 232 HB3 -0.02 0.07 -0.01 -0.04 2.70 2.70 1c8oA1 VAL 233 H -0.32 0.64 0.34 -0.55 8.24 8.36 1c8oA1 VAL 233 HA -0.14 0.24 1.09 -0.75 4.13 4.56 1c8oA1 VAL 233 HB -0.28 -0.03 0.02 -0.04 2.12 1.79 1c8oA1 VAL 233 HG13 -0.12 0.00 -0.20 -0.04 0.97 0.61 1c8oA1 VAL 233 HG23 -0.19 0.04 -0.24 -0.04 0.95 0.52 1c8oA1 HIS 234 H -0.04 0.23 0.01 -0.55 8.41 8.07 1c8oA1 HIS 234 HA -0.15 0.33 0.83 -0.75 4.63 4.89 1c8oA1 HIS 234 HB2 -0.13 -0.03 0.07 -0.04 3.26 3.13 1c8oA1 HIS 234 HB3 -0.25 0.02 -0.02 -0.04 3.20 2.91 1c8oA1 HIS 234 HD2 -0.37 0.07 -0.13 -0.04 6.97 6.50 1c8oA1 HIS 234 HE1 0.16 -0.04 -0.10 -0.04 7.75 7.73 1c8oA1 ILE 235 H 0.02 0.61 0.14 -0.55 8.25 8.47 1c8oA1 ILE 235 HA 0.01 0.21 0.86 -0.75 4.18 4.51 1c8oA1 ILE 235 HB -0.03 -0.06 -0.18 -0.04 1.89 1.58 1c8oA1 ILE 235 HG12 0.01 0.04 0.05 -0.04 1.49 1.55 1c8oA1 ILE 235 HG13 -0.01 -0.07 -0.08 -0.04 1.21 1.01 1c8oA1 ILE 235 HG23 -0.27 -0.01 -0.15 -0.04 0.93 0.46 1c8oA1 ILE 235 HD13 0.09 0.02 -0.21 -0.04 0.88 0.74 1c8oA1 PRO 236 HA 0.04 0.11 0.73 -0.51 4.44 4.81 1c8oA1 PRO 236 HB2 0.04 0.05 -0.09 -0.04 2.28 2.24 1c8oA1 PRO 236 HB3 0.10 0.03 0.03 -0.04 2.02 2.14 1c8oA1 PRO 236 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.03 1c8oA1 PRO 236 HG3 0.03 0.04 0.03 -0.04 2.03 2.09 1c8oA1 PRO 236 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 1c8oA1 PRO 236 HD3 0.08 0.18 0.14 -0.04 3.65 4.01 1c8oA1 LYS 237 H 0.02 0.24 0.15 -0.55 8.42 8.28 1c8oA1 LYS 237 HA -0.03 0.09 0.64 -0.75 4.32 4.27 1c8oA1 LYS 237 HB2 -0.08 0.11 0.29 -0.04 1.87 2.15 1c8oA1 LYS 237 HB3 -0.08 -0.11 0.10 -0.04 1.79 1.66 1c8oA1 LYS 237 HG2 0.01 -0.02 0.10 -0.04 1.46 1.51 1c8oA1 LYS 237 HG3 -0.01 0.03 0.08 -0.04 1.46 1.53 1c8oA1 LYS 237 HD2 -0.03 -0.03 0.07 -0.04 1.69 1.65 1c8oA1 LYS 237 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1c8oA1 LYS 237 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 1c8oA1 LYS 237 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1c8oA1 PHE 238 H -0.20 0.19 0.31 -0.55 8.34 8.09 1c8oA1 PHE 238 HA -0.07 0.19 0.90 -0.75 4.62 4.88 1c8oA1 PHE 238 HB2 -0.10 -0.08 0.04 -0.04 3.15 2.98 1c8oA1 PHE 238 HB3 -0.10 0.05 -0.15 -0.04 3.06 2.82 1c8oA1 PHE 238 HD2 -0.10 0.21 -0.07 -0.04 7.28 7.28 1c8oA1 PHE 238 HE2 -0.14 -0.00 -0.06 -0.04 7.38 7.14 1c8oA1 PHE 238 HZ -0.09 -0.02 -0.06 -0.04 7.32 7.11 1c8oA1 LYS 239 H 0.07 0.23 0.08 -0.55 8.42 8.24 1c8oA1 LYS 239 HA -0.31 0.18 0.85 -0.75 4.32 4.29 1c8oA1 LYS 239 HB2 -0.14 0.01 -0.06 -0.04 1.87 1.65 1c8oA1 LYS 239 HB3 -0.04 -0.04 0.12 -0.04 1.79 1.78 1c8oA1 LYS 239 HG2 -0.08 0.04 -0.17 -0.04 1.46 1.22 1c8oA1 LYS 239 HG3 -0.15 0.03 0.09 -0.04 1.46 1.39 1c8oA1 LYS 239 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1c8oA1 LYS 239 HD3 0.09 0.01 -0.03 -0.04 1.68 1.72 1c8oA1 LYS 239 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1c8oA1 LYS 239 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1c8oA1 VAL 240 H -0.14 0.24 0.22 -0.55 8.24 8.02 1c8oA1 VAL 240 HA 0.03 0.26 1.14 -0.75 4.13 4.82 1c8oA1 VAL 240 HB 0.08 0.03 0.10 -0.04 2.12 2.29 1c8oA1 VAL 240 HG13 0.15 -0.00 -0.19 -0.04 0.97 0.89 1c8oA1 VAL 240 HG23 0.09 -0.01 -0.27 -0.04 0.95 0.72 1c8oA1 THR 241 H 0.09 0.25 0.25 -0.55 8.28 8.32 1c8oA1 THR 241 HA 0.21 0.26 1.07 -0.75 4.39 5.18 1c8oA1 THR 241 HB 0.14 0.10 0.14 -0.04 4.32 4.66 1c8oA1 THR 241 HG23 0.24 -0.00 -0.08 -0.04 1.22 1.33 1c8oA1 GLY 242 H 0.19 0.62 0.38 -0.55 8.43 9.07 1c8oA1 GLY 242 HA2 -0.06 0.22 1.01 -0.51 4.01 4.66 1c8oA1 GLY 242 HA3 0.21 -0.00 0.28 -0.51 4.01 4.00 1c8oA1 SER 243 H -0.71 0.28 0.17 -0.55 8.46 7.65 1c8oA1 SER 243 HA -0.12 0.19 0.95 -0.75 4.49 4.75 1c8oA1 SER 243 HB2 -0.09 0.07 -0.07 -0.04 3.95 3.82 1c8oA1 SER 243 HB3 -0.17 -0.02 0.16 -0.04 3.93 3.86 1c8oA1 TYR 244 H 0.08 0.77 0.41 -0.55 8.29 9.00 1c8oA1 TYR 244 HA 0.02 0.20 1.00 -0.75 4.56 5.01 1c8oA1 TYR 244 HB2 0.06 -0.04 0.02 -0.04 3.06 3.06 1c8oA1 TYR 244 HB3 0.00 -0.03 0.02 -0.04 2.98 2.94 1c8oA1 TYR 244 HD2 0.09 0.10 -0.06 -0.04 7.15 7.24 1c8oA1 TYR 244 HE2 0.09 0.14 -0.06 -0.04 6.85 6.98 1c8oA1 ASN 245 H 0.08 0.25 0.18 -0.55 8.53 8.49 1c8oA1 ASN 245 HA 0.02 0.38 1.14 -0.75 4.76 5.55 1c8oA1 ASN 245 HB2 -0.02 0.08 0.09 -0.04 2.88 2.99 1c8oA1 ASN 245 HB3 -0.02 0.03 0.28 -0.04 2.79 3.04 1c8oA1 ASN 245 HD21 -0.13 0.03 0.08 -0.04 7.03 6.97 1c8oA1 ASN 245 HD22 -0.07 0.04 0.13 -0.04 7.74 7.80 1c8oA1 LEU 246 H -0.01 0.56 0.15 -0.55 8.37 8.52 1c8oA1 LEU 246 HA -0.05 0.09 0.45 -0.75 4.35 4.09 1c8oA1 LEU 246 HB2 -0.05 0.04 -0.01 -0.04 1.64 1.58 1c8oA1 LEU 246 HB3 -0.07 -0.03 0.11 -0.04 1.64 1.61 1c8oA1 LEU 246 HG 0.03 0.12 -0.12 -0.04 1.64 1.62 1c8oA1 LEU 246 HD13 -0.14 0.01 -0.11 -0.04 0.93 0.64 1c8oA1 LEU 246 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.60 1c8oA1 VAL 247 H -0.19 0.11 -0.44 -0.55 8.24 7.17 1c8oA1 VAL 247 HA -0.70 0.10 0.36 -0.75 4.13 3.14 1c8oA1 VAL 247 HB -0.22 -0.00 0.11 -0.04 2.12 1.97 1c8oA1 VAL 247 HG13 -0.45 0.04 -0.06 -0.04 0.97 0.46 1c8oA1 VAL 247 HG23 -0.44 0.04 0.10 -0.04 0.95 0.61 1c8oA1 ASP 248 H -0.10 0.16 -0.03 -0.55 8.40 7.88 1c8oA1 ASP 248 HA -0.05 0.09 0.37 -0.75 4.63 4.29 1c8oA1 ASP 248 HB2 -0.04 -0.04 0.14 -0.04 2.71 2.72 1c8oA1 ASP 248 HB3 -0.03 0.07 0.03 -0.04 2.70 2.73 1c8oA1 ALA 249 H -0.05 0.09 -0.16 -0.55 8.40 7.74 1c8oA1 ALA 249 HA -0.03 0.09 0.32 -0.75 4.34 3.97 1c8oA1 ALA 249 HB3 -0.05 0.01 0.04 -0.04 1.41 1.36 1c8oA1 LEU 250 H -0.04 0.46 -0.09 -0.55 8.37 8.16 1c8oA1 LEU 250 HA -0.03 -0.02 0.31 -0.75 4.35 3.85 1c8oA1 LEU 250 HB2 0.09 0.15 0.12 -0.04 1.64 1.96 1c8oA1 LEU 250 HB3 0.11 -0.02 -0.04 -0.04 1.64 1.65 1c8oA1 LEU 250 HG -0.05 -0.03 0.07 -0.04 1.64 1.59 1c8oA1 LEU 250 HD13 0.11 -0.02 -0.10 -0.04 0.93 0.87 1c8oA1 LEU 250 HD23 -0.27 -0.01 -0.04 -0.04 0.89 0.54 1c8oA1 VAL 251 H 0.03 0.47 -0.32 -0.55 8.24 7.87 1c8oA1 VAL 251 HA 0.09 0.27 0.34 -0.75 4.13 4.08 1c8oA1 VAL 251 HB 0.02 0.11 0.16 -0.04 2.12 2.37 1c8oA1 VAL 251 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.81 1c8oA1 VAL 251 HG23 0.12 0.08 0.10 -0.04 0.95 1.21 1c8oA1 LYS 252 H 0.01 0.50 -0.04 -0.55 8.42 8.34 1c8oA1 LYS 252 HA 0.02 0.02 0.43 -0.75 4.32 4.03 1c8oA1 LYS 252 HB2 0.00 0.08 0.11 -0.04 1.87 2.02 1c8oA1 LYS 252 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 1c8oA1 LYS 252 HG2 0.00 -0.07 0.03 -0.04 1.46 1.39 1c8oA1 LYS 252 HG3 -0.01 0.22 0.05 -0.04 1.46 1.68 1c8oA1 LYS 252 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 1c8oA1 LYS 252 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 1c8oA1 LYS 252 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1c8oA1 LYS 252 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1c8oA1 LEU 253 H 0.03 0.38 -0.28 -0.55 8.37 7.95 1c8oA1 LEU 253 HA 0.05 0.04 0.35 -0.75 4.35 4.03 1c8oA1 LEU 253 HB2 0.05 0.11 0.06 -0.04 1.64 1.82 1c8oA1 LEU 253 HB3 0.16 -0.05 0.08 -0.04 1.64 1.80 1c8oA1 LEU 253 HG 0.02 0.12 -0.11 -0.04 1.64 1.64 1c8oA1 LEU 253 HD13 0.07 -0.04 -0.19 -0.04 0.93 0.73 1c8oA1 LEU 253 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 1c8oA1 GLY 254 H 0.04 0.39 -0.86 -0.55 8.43 7.46 1c8oA1 GLY 254 HA2 0.04 -0.02 0.27 -0.51 4.01 3.79 1c8oA1 GLY 254 HA3 0.06 0.18 0.90 -0.51 4.01 4.64 1c8oA1 LEU 255 H 0.05 0.46 -0.07 -0.55 8.37 8.27 1c8oA1 LEU 255 HA 0.02 0.05 0.50 -0.75 4.35 4.17 1c8oA1 LEU 255 HB2 0.06 0.11 -0.12 -0.04 1.64 1.65 1c8oA1 LEU 255 HB3 0.00 -0.13 -0.06 -0.04 1.64 1.41 1c8oA1 LEU 255 HG -0.02 0.05 -0.14 -0.04 1.64 1.49 1c8oA1 LEU 255 HD13 0.09 0.01 -0.19 -0.04 0.93 0.81 1c8oA1 LEU 255 HD23 -0.19 -0.03 -0.07 -0.04 0.89 0.57 1c8oA1 THR 256 H 0.02 0.34 0.18 -0.55 8.28 8.27 1c8oA1 THR 256 HA 0.06 0.17 0.75 -0.75 4.39 4.62 1c8oA1 THR 256 HB 0.02 -0.03 -0.01 -0.04 4.32 4.27 1c8oA1 THR 256 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 1c8oA1 GLU 257 H -0.01 0.13 0.03 -0.55 8.60 8.20 1c8oA1 GLU 257 HA -0.02 0.19 0.58 -0.75 4.29 4.29 1c8oA1 GLU 257 HB2 -0.04 -0.02 0.05 -0.04 2.09 2.04 1c8oA1 GLU 257 HB3 -0.06 0.03 0.15 -0.04 1.99 2.07 1c8oA1 GLU 257 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.28 1c8oA1 GLU 257 HG3 -0.02 0.05 -0.02 -0.04 2.34 2.31 1c8oA1 VAL 258 H -0.04 0.15 -0.83 -0.55 8.24 6.97 1c8oA1 VAL 258 HA -0.18 0.17 0.87 -0.75 4.13 4.24 1c8oA1 VAL 258 HB -0.26 0.04 -0.18 -0.04 2.12 1.69 1c8oA1 VAL 258 HG13 -0.89 -0.00 -0.27 -0.04 0.97 -0.23 1c8oA1 VAL 258 HG23 -0.11 -0.01 -0.23 -0.04 0.95 0.56 1c8oA1 PHE 259 H 0.04 0.12 -0.01 -0.55 8.34 7.94 1c8oA1 PHE 259 HA 0.08 0.34 0.93 -0.75 4.62 5.21 1c8oA1 PHE 259 HB2 0.02 0.02 0.05 -0.04 3.15 3.19 1c8oA1 PHE 259 HB3 0.02 -0.03 0.13 -0.04 3.06 3.14 1c8oA1 PHE 259 HD2 0.01 0.11 -0.17 -0.04 7.28 7.19 1c8oA1 PHE 259 HE2 -0.01 0.00 -0.20 -0.04 7.38 7.13 1c8oA1 PHE 259 HZ -0.02 -0.01 -0.18 -0.04 7.32 7.07 1c8oA1 GLY 260 H 0.19 0.24 0.17 -0.55 8.43 8.49 1c8oA1 GLY 260 HA2 0.08 0.01 0.31 -0.51 4.01 3.91 1c8oA1 GLY 260 HA3 0.08 0.12 0.62 -0.51 4.01 4.32 1c8oA1 SER 261 H 0.04 0.13 0.14 -0.55 8.46 8.22 1c8oA1 SER 261 HA 0.04 0.16 0.44 -0.75 4.49 4.37 1c8oA1 SER 261 HB2 0.02 0.06 0.05 -0.04 3.95 4.04 1c8oA1 SER 261 HB3 0.02 -0.03 0.09 -0.04 3.93 3.97 1c8oA1 THR 262 H 0.02 0.06 -0.17 -0.55 8.28 7.64 1c8oA1 THR 262 HA -0.01 0.06 0.33 -0.75 4.39 4.01 1c8oA1 THR 262 HB -0.02 -0.04 0.06 -0.04 4.32 4.28 1c8oA1 THR 262 HG23 0.00 -0.02 0.02 -0.04 1.22 1.19 1c8oA1 GLY 263 H 0.02 0.15 -0.95 -0.55 8.43 7.10 1c8oA1 GLY 263 HA2 -0.17 0.18 0.22 -0.51 4.01 3.73 1c8oA1 GLY 263 HA3 0.03 0.09 0.04 -0.51 4.01 3.66 1c8oA1 ASP 264 H -0.36 0.14 0.24 -0.55 8.40 7.87 1c8oA1 ASP 264 HA -0.15 0.23 0.93 -0.75 4.63 4.88 1c8oA1 ASP 264 HB2 -0.12 0.10 0.15 -0.04 2.71 2.79 1c8oA1 ASP 264 HB3 -0.19 -0.00 0.41 -0.04 2.70 2.87 1c8oA1 TYR 265 H -0.04 0.40 0.00 -0.55 8.29 8.11 1c8oA1 TYR 265 HA -0.07 0.20 0.62 -0.75 4.56 4.55 1c8oA1 TYR 265 HB2 -0.07 0.07 -0.00 -0.04 3.06 3.02 1c8oA1 TYR 265 HB3 -0.11 -0.05 -0.00 -0.04 2.98 2.78 1c8oA1 TYR 265 HD2 -0.05 0.16 -0.23 -0.04 7.15 6.99 1c8oA1 TYR 265 HE2 -0.07 0.06 -0.09 -0.04 6.85 6.71 1c8oA1 SER 266 H -0.08 0.09 -0.47 -0.55 8.46 7.45 1c8oA1 SER 266 HA -0.04 0.21 0.43 -0.75 4.49 4.33 1c8oA1 SER 266 HB2 -0.05 0.03 0.08 -0.04 3.95 3.96 1c8oA1 SER 266 HB3 -0.06 -0.05 0.05 -0.04 3.93 3.82 1c8oA1 ASN 267 H -0.04 0.30 -0.22 -0.55 8.53 8.02 1c8oA1 ASN 267 HA -0.02 -0.03 0.42 -0.75 4.76 4.38 1c8oA1 ASN 267 HB2 -0.01 0.35 -0.08 -0.04 2.88 3.11 1c8oA1 ASN 267 HB3 0.02 -0.09 0.20 -0.04 2.79 2.88 1c8oA1 ASN 267 HD21 -0.04 -0.22 0.09 -0.04 7.03 6.82 1c8oA1 ASN 267 HD22 -0.06 0.72 0.06 -0.04 7.74 8.41 1c8oA1 MET 268 H -0.09 0.28 -0.87 -0.55 8.47 7.25 1c8oA1 MET 268 HA -0.40 0.09 1.01 -0.75 4.52 4.47 1c8oA1 MET 268 HB2 -0.38 -0.07 -0.06 -0.04 2.15 1.60 1c8oA1 MET 268 HB3 -0.20 0.17 0.08 -0.04 2.03 2.04 1c8oA1 MET 268 HG2 -0.49 -0.08 -0.10 -0.04 2.63 1.91 1c8oA1 MET 268 HG3 -2.82 0.00 -0.06 -0.04 2.56 -0.35 1c8oA1 MET 268 HE3 -0.15 -0.00 -0.15 -0.04 2.10 1.75 1c8oA1 SER 269 H -0.13 0.43 0.19 -0.55 8.46 8.41 1c8oA1 SER 269 HA -0.21 0.03 0.86 -0.75 4.49 4.42 1c8oA1 SER 269 HB2 -0.94 0.04 -0.23 -0.04 3.95 2.77 1c8oA1 SER 269 HB3 -0.33 -0.01 -0.10 -0.04 3.93 3.45 1c8oA1 ASN 270 H -0.14 0.35 0.25 -0.55 8.53 8.44 1c8oA1 ASN 270 HA -0.07 0.06 0.48 -0.75 4.76 4.48 1c8oA1 ASN 270 HB2 -0.08 -0.06 0.11 -0.04 2.88 2.81 1c8oA1 ASN 270 HB3 -0.05 -0.01 0.09 -0.04 2.79 2.77 1c8oA1 ASN 270 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.94 1c8oA1 ASN 270 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.68 1c8oA1 SER 271 H -0.18 -0.01 -0.09 -0.55 8.46 7.63 1c8oA1 SER 271 HA -0.07 0.06 0.34 -0.75 4.49 4.07 1c8oA1 SER 271 HB2 -0.18 0.00 -0.11 -0.04 3.95 3.62 1c8oA1 SER 271 HB3 -0.08 -0.00 0.06 -0.04 3.93 3.86 1c8oA1 ASP 272 H -0.04 0.11 0.04 -0.55 8.40 7.97 1c8oA1 ASP 272 HA -0.02 0.25 0.87 -0.75 4.63 4.97 1c8oA1 ASP 272 HB2 -0.02 -0.02 0.07 -0.04 2.71 2.70 1c8oA1 ASP 272 HB3 -0.01 -0.06 0.22 -0.04 2.70 2.81 1c8oA1 VAL 273 H -0.02 0.28 -0.10 -0.55 8.24 7.84 1c8oA1 VAL 273 HA 0.01 0.07 0.67 -0.75 4.13 4.13 1c8oA1 VAL 273 HB -0.00 -0.01 -0.05 -0.04 2.12 2.02 1c8oA1 VAL 273 HG13 -0.08 -0.00 -0.17 -0.04 0.97 0.68 1c8oA1 VAL 273 HG23 0.00 0.03 -0.10 -0.04 0.95 0.83 1c8oA1 SER 274 H 0.01 0.19 0.27 -0.55 8.46 8.38 1c8oA1 SER 274 HA 0.10 0.21 0.58 -0.75 4.49 4.62 1c8oA1 SER 274 HB2 0.04 -0.08 -0.10 -0.04 3.95 3.76 1c8oA1 SER 274 HB3 0.07 -0.05 -0.10 -0.04 3.93 3.81 1c8oA1 VAL 275 H 0.07 0.39 0.15 -0.55 8.24 8.29 1c8oA1 VAL 275 HA 0.01 0.18 0.85 -0.75 4.13 4.42 1c8oA1 VAL 275 HB -0.12 0.12 -0.12 -0.04 2.12 1.96 1c8oA1 VAL 275 HG13 -0.05 -0.00 0.01 -0.04 0.97 0.88 1c8oA1 VAL 275 HG23 0.11 -0.02 -0.23 -0.04 0.95 0.77 1c8oA1 ASP 276 H 0.05 0.09 0.14 -0.55 8.40 8.14 1c8oA1 ASP 276 HA 0.18 0.17 1.12 -0.75 4.63 5.34 1c8oA1 ASP 276 HB2 0.01 0.01 0.05 -0.04 2.71 2.74 1c8oA1 ASP 276 HB3 0.02 0.04 0.12 -0.04 2.70 2.84 1c8oA1 ALA 277 H 0.05 0.04 0.08 -0.55 8.40 8.02 1c8oA1 ALA 277 HA -0.18 0.17 0.81 -0.75 4.34 4.39 1c8oA1 ALA 277 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.33 1c8oA1 MET 278 H -0.17 0.14 0.11 -0.55 8.47 8.01 1c8oA1 MET 278 HA 0.05 0.29 1.01 -0.75 4.52 5.11 1c8oA1 MET 278 HB2 -0.19 -0.13 -0.01 -0.04 2.15 1.78 1c8oA1 MET 278 HB3 0.01 -0.00 -0.03 -0.04 2.03 1.96 1c8oA1 MET 278 HG2 0.29 0.01 -0.18 -0.04 2.63 2.71 1c8oA1 MET 278 HG3 0.29 0.04 -0.16 -0.04 2.56 2.69 1c8oA1 MET 278 HE3 0.05 0.00 -0.11 -0.04 2.10 1.99 1c8oA1 ILE 279 H 0.05 0.81 0.40 -0.55 8.25 8.96 1c8oA1 ILE 279 HA 0.05 0.26 1.12 -0.75 4.18 4.86 1c8oA1 ILE 279 HB 0.03 -0.00 0.20 -0.04 1.89 2.07 1c8oA1 ILE 279 HG12 0.00 0.03 0.02 -0.04 1.49 1.50 1c8oA1 ILE 279 HG13 0.01 0.08 0.06 -0.04 1.21 1.32 1c8oA1 ILE 279 HG23 0.03 0.03 -0.07 -0.04 0.93 0.88 1c8oA1 ILE 279 HD13 -0.01 -0.04 -0.26 -0.04 0.88 0.52 1c8oA1 HIS 280 H 0.16 0.51 0.35 -0.55 8.41 8.88 1c8oA1 HIS 280 HA 0.07 0.29 0.97 -0.75 4.63 5.21 1c8oA1 HIS 280 HB2 0.07 -0.06 -0.20 -0.04 3.26 3.03 1c8oA1 HIS 280 HB3 0.18 -0.08 0.11 -0.04 3.20 3.37 1c8oA1 HIS 280 HD2 0.10 0.04 -0.17 -0.04 6.97 6.90 1c8oA1 HIS 280 HE1 0.02 -0.01 -0.13 -0.04 7.75 7.59 1c8oA1 LYS 281 H -0.12 0.70 0.43 -0.55 8.42 8.88 1c8oA1 LYS 281 HA 0.04 0.25 1.11 -0.75 4.32 4.98 1c8oA1 LYS 281 HB2 -0.00 -0.04 0.16 -0.04 1.87 1.94 1c8oA1 LYS 281 HB3 0.02 0.09 0.16 -0.04 1.79 2.02 1c8oA1 LYS 281 HG2 0.01 -0.22 -0.15 -0.04 1.46 1.06 1c8oA1 LYS 281 HG3 0.00 0.11 0.07 -0.04 1.46 1.61 1c8oA1 LYS 281 HD2 -0.00 0.05 0.06 -0.04 1.69 1.76 1c8oA1 LYS 281 HD3 -0.02 -0.14 0.09 -0.04 1.68 1.57 1c8oA1 LYS 281 HE2 -0.00 0.35 0.05 -0.04 2.99 3.34 1c8oA1 LYS 281 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1c8oA1 THR 282 H 0.14 0.62 0.46 -0.55 8.28 8.95 1c8oA1 THR 282 HA 0.10 0.20 1.12 -0.75 4.39 5.06 1c8oA1 THR 282 HB 0.07 0.01 0.08 -0.04 4.32 4.44 1c8oA1 THR 282 HG23 0.02 -0.05 -0.27 -0.04 1.22 0.88 1c8oA1 TYR 283 H 0.37 0.61 0.42 -0.55 8.29 9.14 1c8oA1 TYR 283 HA 0.20 0.20 1.01 -0.75 4.56 5.22 1c8oA1 TYR 283 HB2 0.11 0.08 -0.14 -0.04 3.06 3.07 1c8oA1 TYR 283 HB3 0.14 -0.03 -0.01 -0.04 2.98 3.04 1c8oA1 TYR 283 HD2 0.10 -0.06 -0.16 -0.04 7.15 6.99 1c8oA1 TYR 283 HE2 0.06 -0.04 -0.14 -0.04 6.85 6.69 1c8oA1 ILE 284 H -0.38 0.70 0.43 -0.55 8.25 8.45 1c8oA1 ILE 284 HA -0.18 0.24 1.04 -0.75 4.18 4.53 1c8oA1 ILE 284 HB -0.83 -0.01 -0.05 -0.04 1.89 0.95 1c8oA1 ILE 284 HG12 -0.56 -0.05 -0.20 -0.04 1.49 0.64 1c8oA1 ILE 284 HG13 -0.27 0.02 0.09 -0.04 1.21 1.01 1c8oA1 ILE 284 HG23 -0.43 -0.03 -0.05 -0.04 0.93 0.37 1c8oA1 ILE 284 HD13 -0.35 -0.01 -0.08 -0.04 0.88 0.40 1c8oA1 ASP 285 H -0.29 0.47 0.29 -0.55 8.40 8.32 1c8oA1 ASP 285 HA -0.40 0.12 1.02 -0.75 4.63 4.62 1c8oA1 ASP 285 HB2 -0.34 0.06 -0.13 -0.04 2.71 2.26 1c8oA1 ASP 285 HB3 -0.05 -0.07 0.22 -0.04 2.70 2.76 1c8oA1 VAL 286 H -0.59 0.98 0.43 -0.55 8.24 8.51 1c8oA1 VAL 286 HA -0.19 0.17 1.24 -0.75 4.13 4.59 1c8oA1 VAL 286 HB -0.97 -0.08 0.28 -0.04 2.12 1.31 1c8oA1 VAL 286 HG13 0.18 -0.00 -0.11 -0.04 0.97 1.00 1c8oA1 VAL 286 HG23 -0.38 -0.02 -0.09 -0.04 0.95 0.42 1c8oA1 ASN 287 H -0.11 0.52 0.40 -0.55 8.53 8.79 1c8oA1 ASN 287 HA -0.11 0.17 0.80 -0.75 4.76 4.87 1c8oA1 ASN 287 HB2 -0.12 -0.09 0.16 -0.04 2.88 2.79 1c8oA1 ASN 287 HB3 -0.17 0.11 -0.09 -0.04 2.79 2.59 1c8oA1 ASN 287 HD21 -1.72 -0.01 -0.08 -0.04 7.03 5.17 1c8oA1 ASN 287 HD22 -0.42 0.02 -0.19 -0.04 7.74 7.10 1c8oA1 GLU 288 H -0.03 0.19 0.11 -0.55 8.60 8.32 1c8oA1 GLU 288 HA 0.02 0.09 0.49 -0.75 4.29 4.14 1c8oA1 GLU 288 HB2 0.18 0.19 0.16 -0.04 2.09 2.57 1c8oA1 GLU 288 HB3 0.03 -0.02 0.07 -0.04 1.99 2.03 1c8oA1 GLU 288 HG2 0.05 -0.02 0.03 -0.04 2.34 2.35 1c8oA1 GLU 288 HG3 0.08 0.02 0.06 -0.04 2.34 2.46 1c8oA1 GLU 289 H 0.25 0.36 -0.31 -0.55 8.60 8.36 1c8oA1 GLU 289 HA 0.33 0.12 0.69 -0.75 4.29 4.67 1c8oA1 GLU 289 HB2 0.10 0.03 -0.37 -0.04 2.09 1.81 1c8oA1 GLU 289 HB3 0.03 -0.03 -0.07 -0.04 1.99 1.88 1c8oA1 GLU 289 HG2 0.23 -0.02 -0.04 -0.04 2.34 2.47 1c8oA1 GLU 289 HG3 0.24 -0.02 0.02 -0.04 2.34 2.54 1c8oA1 TYR 290 H -0.29 0.20 0.23 -0.55 8.29 7.88 1c8oA1 TYR 290 HA -0.36 0.06 0.83 -0.75 4.56 4.33 1c8oA1 TYR 290 HB2 -0.20 0.07 -0.04 -0.04 3.06 2.86 1c8oA1 TYR 290 HB3 -0.08 0.06 -0.19 -0.04 2.98 2.73 1c8oA1 TYR 290 HD2 -0.06 0.01 -0.37 -0.04 7.15 6.69 1c8oA1 TYR 290 HE2 -0.00 0.02 -0.10 -0.04 6.85 6.73 1c8oA1 THR 291 H -0.22 0.64 0.37 -0.55 8.28 8.53 1c8oA1 THR 291 HA -0.14 0.31 1.18 -0.75 4.39 4.98 1c8oA1 THR 291 HB -0.39 -0.05 0.12 -0.04 4.32 3.97 1c8oA1 THR 291 HG23 -0.01 -0.00 -0.18 -0.04 1.22 1.00 1c8oA1 GLU 292 H 0.01 0.61 0.38 -0.55 8.60 9.05 1c8oA1 GLU 292 HA -0.13 0.26 1.24 -0.75 4.29 4.91 1c8oA1 GLU 292 HB2 0.19 -0.08 0.04 -0.04 2.09 2.20 1c8oA1 GLU 292 HB3 0.23 -0.04 0.13 -0.04 1.99 2.27 1c8oA1 GLU 292 HG2 0.23 0.05 -0.05 -0.04 2.34 2.53 1c8oA1 GLU 292 HG3 -0.09 0.05 0.15 -0.04 2.34 2.41 1c8oA1 ALA 293 H -0.03 1.10 0.52 -0.55 8.40 9.44 1c8oA1 ALA 293 HA 0.21 0.25 0.97 -0.75 4.34 5.01 1c8oA1 ALA 293 HB3 0.32 -0.04 0.03 -0.04 1.41 1.68 1c8oA1 ALA 294 H 0.37 0.66 0.44 -0.55 8.40 9.32 1c8oA1 ALA 294 HA 0.20 0.07 0.60 -0.75 4.34 4.46 1c8oA1 ALA 294 HB3 0.33 0.04 0.12 -0.04 1.41 1.85 1c8oA1 ALA 295 H 0.14 0.69 0.48 -0.55 8.40 9.17 1c8oA1 ALA 295 HA 0.04 0.18 0.82 -0.75 4.34 4.62 1c8oA1 ALA 295 HB3 -0.08 -0.02 0.01 -0.04 1.41 1.28 1c8oA1 ALA 296 H -0.16 0.68 0.45 -0.55 8.40 8.81 1c8oA1 ALA 296 HA -0.01 0.27 1.07 -0.75 4.34 4.91 1c8oA1 ALA 296 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1c8oA1 THR 297 H 0.02 0.73 0.48 -0.55 8.28 8.97 1c8oA1 THR 297 HA 0.05 0.25 1.13 -0.75 4.39 5.07 1c8oA1 THR 297 HB 0.52 -0.09 0.11 -0.04 4.32 4.82 1c8oA1 THR 297 HG23 0.18 -0.04 -0.22 -0.04 1.22 1.10 1c8oA1 SER 298 H 0.08 0.49 0.41 -0.55 8.46 8.89 1c8oA1 SER 298 HA 0.07 0.47 1.15 -0.75 4.49 5.43 1c8oA1 SER 298 HB2 0.08 0.05 -0.08 -0.04 3.95 3.96 1c8oA1 SER 298 HB3 0.06 0.01 -0.18 -0.04 3.93 3.79 1c8oA1 ALA 299 H 0.08 0.66 0.33 -0.55 8.40 8.93 1c8oA1 ALA 299 HA 0.09 0.15 1.05 -0.75 4.34 4.87 1c8oA1 ALA 299 HB3 0.09 -0.02 0.15 -0.04 1.41 1.58 1c8oA1 LEU 300 H 0.02 0.28 0.08 -0.55 8.37 8.21 1c8oA1 LEU 300 HA -0.04 0.14 0.31 -0.75 4.35 4.00 1c8oA1 LEU 300 HB2 -0.02 -0.02 0.13 -0.04 1.64 1.69 1c8oA1 LEU 300 HB3 -0.06 -0.04 0.12 -0.04 1.64 1.62 1c8oA1 LEU 300 HG -0.07 0.03 -0.00 -0.04 1.64 1.56 1c8oA1 LEU 300 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 1c8oA1 LEU 300 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.80