============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 10 1.000 11.712 24.258 17.500 -99.200 -91.000 PHE 25 1.000 1.658 15.261 25.705 -99.200 -91.000 PHE 31 1.000 6.439 15.122 26.883 -99.200 -91.000 TYR 32 0.840 3.900 8.861 30.975 -99.200 -91.000 TYR 37 0.840 21.640 6.935 22.914 -99.200 -91.000 TYR 69 0.840 21.492 -10.516 28.810 -99.200 -91.000 PHE 86 1.000 0.680 -1.869 23.359 -99.200 -91.000 PHE 103 1.000 10.006 -4.949 31.791 -99.200 -91.000 TYR 121 0.840 12.031 5.809 15.591 -99.200 -91.000 PHE 124 1.000 -1.430 1.079 19.489 -99.200 -91.000 TYR 126 0.840 -7.425 7.014 13.573 -99.200 -91.000 TRP 131 1.040 0.402 -1.053 11.135 -99.200 -91.000 TRP6 131 1.020 0.422 -2.867 9.618 -99.200 -91.000 PHE 144 1.000 22.329 -2.196 19.642 -99.200 -91.000 PHE 152 1.000 21.232 -6.326 10.729 -99.200 -91.000 TYR 156 0.840 9.373 -7.913 13.948 -99.200 -91.000 PHE 158 1.000 0.892 -7.149 20.280 -99.200 -91.000 PHE 171 1.000 12.107 -1.227 5.056 -99.200 -91.000 HIS 181 0.900 -5.324 5.993 10.494 -99.200 -91.000 TYR 188 0.840 -4.584 5.178 0.533 -99.200 -91.000 TRP 201 1.040 11.839 2.672 1.279 -99.200 -91.000 TRP6 201 1.020 11.945 1.734 -0.889 -99.200 -91.000 TYR 203 0.840 5.656 -1.656 3.242 -99.200 -91.000 TRP 217 1.040 4.104 8.516 0.952 -99.200 -91.000 TRP6 217 1.020 4.549 10.281 2.463 -99.200 -91.000 HIS 219 0.900 12.933 10.699 -3.296 -99.200 -91.000 HIS 224 0.900 21.251 15.011 7.343 -99.200 -91.000 PHE 233 1.000 0.642 10.788 8.251 -99.200 -91.000 TRP 244 1.040 19.997 12.261 15.137 -99.200 -91.000 TRP6 244 1.020 22.276 11.901 14.625 -99.200 -91.000 HIS 248 0.900 16.532 22.935 8.204 -99.200 -91.000 PHE 252 1.000 8.668 14.364 3.346 -99.200 -91.000 PHE 267 1.000 16.150 20.942 18.466 -99.200 -91.000 HIS 274 0.900 2.880 11.670 20.436 -99.200 -91.000 PHE 275 1.000 1.040 17.686 15.772 -99.200 -91.000 PHE 283 1.000 5.056 19.151 24.744 -99.200 -91.000 HIS 287 0.900 19.139 11.331 20.063 -99.200 -91.000 TRP 293 1.040 14.866 21.974 22.689 -99.200 -91.000 TRP6 293 1.020 15.572 24.202 23.050 -99.200 -91.000 PHE 295 1.000 7.453 22.867 16.097 -99.200 -91.000 TRP 297 1.040 1.831 21.766 12.038 -99.200 -91.000 TRP6 297 1.020 3.390 22.580 10.455 -99.200 -91.000 TYR 305 0.840 -5.742 2.331 19.246 -99.200 -91.000 PHE 311 1.000 -16.069 -1.500 24.432 -99.200 -91.000 PHE 314 1.000 -21.908 8.719 15.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1cA1 MET 1 HA -0.02 -0.12 0.21 -0.75 4.52 3.84 3i1cA1 MET 1 HB2 -0.02 -0.05 0.04 -0.04 2.15 2.08 3i1cA1 MET 1 HB3 -0.02 -0.01 -0.04 -0.04 2.03 1.92 3i1cA1 MET 1 HG2 -0.02 0.20 -0.03 -0.04 2.63 2.74 3i1cA1 MET 1 HG3 -0.02 -0.07 0.03 -0.04 2.56 2.46 3i1cA1 MET 1 HE3 -0.01 -0.02 0.00 -0.04 2.10 2.02 3i1cA1 GLU 2 H -0.02 0.05 0.08 -0.55 8.60 8.17 3i1cA1 GLU 2 HA -0.03 0.14 0.80 -0.75 4.29 4.45 3i1cA1 GLU 2 HB2 -0.02 -0.05 0.02 -0.04 2.09 2.00 3i1cA1 GLU 2 HB3 -0.03 0.07 -0.05 -0.04 1.99 1.95 3i1cA1 GLU 2 HG2 -0.03 0.04 -0.01 -0.04 2.34 2.30 3i1cA1 GLU 2 HG3 -0.02 -0.02 -0.06 -0.04 2.34 2.19 3i1cA1 ILE 3 H -0.05 0.10 0.07 -0.55 8.25 7.83 3i1cA1 ILE 3 HA -0.04 0.21 0.61 -0.75 4.18 4.21 3i1cA1 ILE 3 HB -0.07 -0.09 0.01 -0.04 1.89 1.70 3i1cA1 ILE 3 HG12 -0.07 0.20 -0.05 -0.04 1.49 1.53 3i1cA1 ILE 3 HG13 -0.06 -0.08 0.01 -0.04 1.21 1.04 3i1cA1 ILE 3 HG23 -0.07 0.04 -0.39 -0.04 0.93 0.47 3i1cA1 ILE 3 HD13 -0.09 -0.03 -0.01 -0.04 0.88 0.72 3i1cA1 PRO 4 HA -0.00 -0.01 0.44 -0.51 4.44 4.36 3i1cA1 PRO 4 HB2 0.02 -0.02 0.08 -0.04 2.28 2.32 3i1cA1 PRO 4 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 3i1cA1 PRO 4 HG2 0.01 0.05 0.15 -0.04 2.03 2.20 3i1cA1 PRO 4 HG3 -0.00 0.01 0.11 -0.04 2.03 2.10 3i1cA1 PRO 4 HD2 -0.01 0.33 0.19 -0.04 3.68 4.15 3i1cA1 PRO 4 HD3 -0.02 0.30 0.35 -0.04 3.65 4.24 3i1cA1 VAL 5 H 0.01 0.16 0.21 -0.55 8.24 8.06 3i1cA1 VAL 5 HA 0.04 0.26 1.10 -0.75 4.13 4.78 3i1cA1 VAL 5 HB 0.02 -0.06 0.10 -0.04 2.12 2.13 3i1cA1 VAL 5 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.84 3i1cA1 VAL 5 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.83 3i1cA1 ILE 6 H 0.07 0.68 0.40 -0.55 8.25 8.85 3i1cA1 ILE 6 HA 0.03 0.16 0.96 -0.75 4.18 4.58 3i1cA1 ILE 6 HB 0.07 -0.02 0.03 -0.04 1.89 1.93 3i1cA1 ILE 6 HG12 0.18 0.03 0.01 -0.04 1.49 1.68 3i1cA1 ILE 6 HG13 0.12 -0.03 0.17 -0.04 1.21 1.43 3i1cA1 ILE 6 HG23 0.06 -0.00 -0.09 -0.04 0.93 0.85 3i1cA1 ILE 6 HD13 0.33 -0.01 -0.06 -0.04 0.88 1.10 3i1cA1 GLU 7 H 0.01 0.16 0.05 -0.55 8.60 8.27 3i1cA1 GLU 7 HA -0.04 0.27 0.87 -0.75 4.29 4.63 3i1cA1 GLU 7 HB2 -0.06 0.04 0.07 -0.04 2.09 2.10 3i1cA1 GLU 7 HB3 -0.10 0.02 0.05 -0.04 1.99 1.92 3i1cA1 GLU 7 HG2 -0.02 -0.04 -0.05 -0.04 2.34 2.19 3i1cA1 GLU 7 HG3 -0.02 -0.02 0.12 -0.04 2.34 2.38 3i1cA1 PRO 8 HA 0.06 0.06 0.59 -0.51 4.44 4.64 3i1cA1 PRO 8 HB2 0.10 0.05 0.03 -0.04 2.28 2.41 3i1cA1 PRO 8 HB3 0.13 0.02 0.08 -0.04 2.02 2.21 3i1cA1 PRO 8 HG2 -0.31 0.05 -0.12 -0.04 2.03 1.61 3i1cA1 PRO 8 HG3 0.04 0.02 -0.05 -0.04 2.03 2.00 3i1cA1 PRO 8 HD2 0.02 0.28 0.10 -0.04 3.68 4.04 3i1cA1 PRO 8 HD3 0.04 0.04 -0.25 -0.04 3.65 3.44 3i1cA1 LEU 9 H 0.06 0.07 0.17 -0.55 8.37 8.12 3i1cA1 LEU 9 HA 0.13 0.09 0.55 -0.75 4.35 4.37 3i1cA1 LEU 9 HB2 0.07 0.01 0.12 -0.04 1.64 1.79 3i1cA1 LEU 9 HB3 0.06 -0.06 0.16 -0.04 1.64 1.77 3i1cA1 LEU 9 HG 0.12 0.04 -0.34 -0.04 1.64 1.42 3i1cA1 LEU 9 HD13 0.10 -0.00 0.02 -0.04 0.93 1.01 3i1cA1 LEU 9 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.86 3i1cA1 PHE 10 H 0.33 0.18 0.20 -0.55 8.34 8.49 3i1cA1 PHE 10 HA 0.23 0.30 0.91 -0.75 4.62 5.30 3i1cA1 PHE 10 HB2 -0.12 -0.01 0.13 -0.04 3.15 3.11 3i1cA1 PHE 10 HB3 0.28 -0.05 -0.08 -0.04 3.06 3.15 3i1cA1 PHE 10 HD2 0.02 0.06 -0.16 -0.04 7.28 7.15 3i1cA1 PHE 10 HE2 -0.25 0.04 -0.12 -0.04 7.38 7.01 3i1cA1 PHE 10 HZ -0.87 -0.02 -0.20 -0.04 7.32 6.18 3i1cA1 THR 11 H 0.27 0.69 0.32 -0.55 8.28 9.01 3i1cA1 THR 11 HA 0.26 0.13 0.95 -0.75 4.39 4.98 3i1cA1 THR 11 HB 0.05 -0.01 0.07 -0.04 4.32 4.39 3i1cA1 THR 11 HG23 0.03 0.05 -0.04 -0.04 1.22 1.22 3i1cA1 LYS 12 H -0.09 0.13 0.13 -0.55 8.42 8.04 3i1cA1 LYS 12 HA -0.81 0.08 0.56 -0.75 4.32 3.39 3i1cA1 LYS 12 HB2 -0.70 -0.03 0.09 -0.04 1.87 1.19 3i1cA1 LYS 12 HB3 -0.27 0.02 0.05 -0.04 1.79 1.54 3i1cA1 LYS 12 HG2 -0.31 -0.01 -0.17 -0.04 1.46 0.92 3i1cA1 LYS 12 HG3 -0.47 0.04 -0.14 -0.04 1.46 0.86 3i1cA1 LYS 12 HD2 -0.57 -0.01 -0.10 -0.04 1.69 0.97 3i1cA1 LYS 12 HD3 -1.85 -0.02 -0.06 -0.04 1.68 -0.30 3i1cA1 LYS 12 HE2 -0.38 0.00 -0.04 -0.04 2.99 2.54 3i1cA1 LYS 12 HE3 -0.22 -0.00 -0.07 -0.04 2.99 2.66 3i1cA1 VAL 13 H -0.24 0.69 0.39 -0.55 8.24 8.53 3i1cA1 VAL 13 HA -0.01 0.19 0.77 -0.75 4.13 4.33 3i1cA1 VAL 13 HB 0.11 -0.07 -0.08 -0.04 2.12 2.04 3i1cA1 VAL 13 HG13 0.14 -0.00 -0.20 -0.04 0.97 0.86 3i1cA1 VAL 13 HG23 0.11 0.00 -0.28 -0.04 0.95 0.73 3i1cA1 THR 14 H -0.09 0.28 0.31 -0.55 8.28 8.23 3i1cA1 THR 14 HA -0.06 0.16 0.46 -0.75 4.39 4.20 3i1cA1 THR 14 HB 0.02 0.10 -0.09 -0.04 4.32 4.31 3i1cA1 THR 14 HG23 0.06 -0.04 -0.21 -0.04 1.22 0.98 3i1cA1 GLU 15 H -0.05 0.29 0.16 -0.55 8.60 8.47 3i1cA1 GLU 15 HA -0.04 0.10 0.87 -0.75 4.29 4.46 3i1cA1 GLU 15 HB2 -0.03 -0.03 0.14 -0.04 2.09 2.12 3i1cA1 GLU 15 HB3 -0.12 0.01 -0.09 -0.04 1.99 1.75 3i1cA1 GLU 15 HG2 -0.07 -0.03 -0.05 -0.04 2.34 2.15 3i1cA1 GLU 15 HG3 -0.03 0.04 -0.11 -0.04 2.34 2.20 3i1cA1 ASP 16 H 0.00 0.21 0.16 -0.55 8.40 8.23 3i1cA1 ASP 16 HA 0.02 0.02 0.36 -0.75 4.63 4.27 3i1cA1 ASP 16 HB2 -0.01 0.15 0.11 -0.04 2.71 2.92 3i1cA1 ASP 16 HB3 0.00 -0.02 0.21 -0.04 2.70 2.86 3i1cA1 ILE 17 H 0.02 0.71 0.07 -0.55 8.25 8.50 3i1cA1 ILE 17 HA -0.00 0.22 0.80 -0.75 4.18 4.45 3i1cA1 ILE 17 HB 0.03 -0.08 -0.05 -0.04 1.89 1.74 3i1cA1 ILE 17 HG12 0.00 -0.05 -0.56 -0.04 1.49 0.84 3i1cA1 ILE 17 HG13 0.01 -0.07 -0.28 -0.04 1.21 0.82 3i1cA1 ILE 17 HG23 -0.02 -0.00 -0.27 -0.04 0.93 0.60 3i1cA1 ILE 17 HD13 -0.01 0.05 -0.26 -0.04 0.88 0.61 3i1cA1 PRO 18 HA 0.06 -0.00 0.29 -0.51 4.44 4.29 3i1cA1 PRO 18 HB2 0.03 -0.10 -0.13 -0.04 2.28 2.04 3i1cA1 PRO 18 HB3 0.07 0.12 -0.13 -0.04 2.02 2.04 3i1cA1 PRO 18 HG2 0.01 0.04 -0.02 -0.04 2.03 2.02 3i1cA1 PRO 18 HG3 0.02 0.04 -0.04 -0.04 2.03 2.02 3i1cA1 PRO 18 HD2 -0.01 0.08 0.09 -0.04 3.68 3.81 3i1cA1 PRO 18 HD3 0.01 0.39 -0.07 -0.04 3.65 3.93 3i1cA1 GLY 19 H 0.05 0.11 0.29 -0.55 8.43 8.33 3i1cA1 GLY 19 HA2 -0.40 -0.00 0.33 -0.51 4.01 3.43 3i1cA1 GLY 19 HA3 -0.81 0.02 0.52 -0.51 4.01 3.22 3i1cA1 ALA 20 H 0.09 0.31 0.08 -0.55 8.40 8.34 3i1cA1 ALA 20 HA 0.02 0.18 0.28 -0.75 4.34 4.07 3i1cA1 ALA 20 HB3 0.10 -0.00 -0.03 -0.04 1.41 1.44 3i1cA1 ALA 21 H 0.00 0.48 0.32 -0.55 8.40 8.66 3i1cA1 ALA 21 HA 0.07 -0.07 0.53 -0.75 4.34 4.12 3i1cA1 ALA 21 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3i1cA1 GLY 22 H 0.04 0.10 0.25 -0.55 8.43 8.27 3i1cA1 GLY 22 HA2 0.03 -0.05 0.53 -0.51 4.01 4.01 3i1cA1 GLY 22 HA3 -0.05 0.03 0.31 -0.51 4.01 3.79 3i1cA1 PRO 23 HA -0.24 0.36 0.77 -0.51 4.44 4.81 3i1cA1 PRO 23 HB2 0.41 0.02 -0.07 -0.04 2.28 2.60 3i1cA1 PRO 23 HB3 0.35 -0.01 -0.04 -0.04 2.02 2.27 3i1cA1 PRO 23 HG2 0.31 0.02 -0.17 -0.04 2.03 2.15 3i1cA1 PRO 23 HG3 0.28 0.06 -0.17 -0.04 2.03 2.15 3i1cA1 PRO 23 HD2 0.15 -0.01 0.15 -0.04 3.68 3.93 3i1cA1 PRO 23 HD3 0.13 0.03 -0.23 -0.04 3.65 3.54 3i1cA1 VAL 24 H -0.44 0.51 0.38 -0.55 8.24 8.14 3i1cA1 VAL 24 HA -0.62 0.06 0.59 -0.75 4.13 3.41 3i1cA1 VAL 24 HB -0.16 0.17 -0.36 -0.04 2.12 1.74 3i1cA1 VAL 24 HG13 -0.10 0.01 -0.23 -0.04 0.97 0.60 3i1cA1 VAL 24 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.76 3i1cA1 PHE 25 H 0.19 0.18 0.19 -0.55 8.34 8.35 3i1cA1 PHE 25 HA 0.18 0.36 1.00 -0.75 4.62 5.41 3i1cA1 PHE 25 HB2 0.19 -0.03 0.16 -0.04 3.15 3.42 3i1cA1 PHE 25 HB3 0.13 0.05 0.01 -0.04 3.06 3.21 3i1cA1 PHE 25 HD2 0.17 0.06 -0.21 -0.04 7.28 7.26 3i1cA1 PHE 25 HE2 -0.14 0.03 -0.15 -0.04 7.38 7.09 3i1cA1 PHE 25 HZ -1.49 -0.02 -0.07 -0.04 7.32 5.70 3i1cA1 ASP 26 H 0.34 0.44 0.16 -0.55 8.40 8.79 3i1cA1 ASP 26 HA 0.15 0.21 0.75 -0.75 4.63 4.99 3i1cA1 ASP 26 HB2 0.11 -0.06 0.14 -0.04 2.71 2.86 3i1cA1 ASP 26 HB3 0.18 0.11 -0.01 -0.04 2.70 2.93 3i1cA1 LYS 27 H 0.10 0.15 0.15 -0.55 8.42 8.27 3i1cA1 LYS 27 HA 0.09 0.19 0.38 -0.75 4.32 4.23 3i1cA1 LYS 27 HB2 0.06 -0.10 0.09 -0.04 1.87 1.88 3i1cA1 LYS 27 HB3 0.04 0.07 0.09 -0.04 1.79 1.95 3i1cA1 LYS 27 HG2 0.03 0.20 0.08 -0.04 1.46 1.74 3i1cA1 LYS 27 HG3 0.06 -0.08 0.10 -0.04 1.46 1.50 3i1cA1 LYS 27 HD2 0.01 0.12 -0.14 -0.04 1.69 1.64 3i1cA1 LYS 27 HD3 0.03 -0.18 -0.13 -0.04 1.68 1.36 3i1cA1 LYS 27 HE2 0.02 -0.09 0.03 -0.04 2.99 2.91 3i1cA1 LYS 27 HE3 -0.02 0.18 0.11 -0.04 2.99 3.22 3i1cA1 ASN 28 H 0.12 -0.05 -0.25 -0.55 8.53 7.80 3i1cA1 ASN 28 HA 0.07 0.26 0.76 -0.75 4.76 5.09 3i1cA1 ASN 28 HB2 0.10 -0.09 0.02 -0.04 2.88 2.87 3i1cA1 ASN 28 HB3 0.06 0.05 0.11 -0.04 2.79 2.97 3i1cA1 ASN 28 HD21 0.04 0.01 -0.06 -0.04 7.03 6.98 3i1cA1 ASN 28 HD22 0.05 0.12 -0.05 -0.04 7.74 7.82 3i1cA1 GLY 29 H 0.16 0.29 -0.36 -0.55 8.43 7.99 3i1cA1 GLY 29 HA2 0.22 0.09 0.24 -0.51 4.01 4.05 3i1cA1 GLY 29 HA3 0.12 0.15 0.56 -0.51 4.01 4.33 3i1cA1 ASP 30 H 0.16 -0.09 -0.19 -0.55 8.40 7.72 3i1cA1 ASP 30 HA 0.01 0.12 0.59 -0.75 4.63 4.59 3i1cA1 ASP 30 HB2 0.10 -0.13 0.05 -0.04 2.71 2.68 3i1cA1 ASP 30 HB3 -0.38 0.11 -0.05 -0.04 2.70 2.33 3i1cA1 PHE 31 H -0.14 0.18 0.25 -0.55 8.34 8.07 3i1cA1 PHE 31 HA -0.81 0.24 0.88 -0.75 4.62 4.18 3i1cA1 PHE 31 HB2 -0.66 0.00 0.07 -0.04 3.15 2.52 3i1cA1 PHE 31 HB3 -0.39 0.11 0.19 -0.04 3.06 2.92 3i1cA1 PHE 31 HD2 -1.15 0.01 -0.13 -0.04 7.28 5.97 3i1cA1 PHE 31 HE2 -0.20 -0.04 -0.15 -0.04 7.38 6.95 3i1cA1 PHE 31 HZ 0.01 -0.03 -0.15 -0.04 7.32 7.11 3i1cA1 TYR 32 H -0.72 0.73 0.45 -0.55 8.29 8.20 3i1cA1 TYR 32 HA -0.44 0.23 1.15 -0.75 4.56 4.74 3i1cA1 TYR 32 HB2 -0.30 -0.04 0.00 -0.04 3.06 2.68 3i1cA1 TYR 32 HB3 -0.24 0.08 0.00 -0.04 2.98 2.78 3i1cA1 TYR 32 HD2 -0.15 0.11 -0.24 -0.04 7.15 6.82 3i1cA1 TYR 32 HE2 -0.04 -0.07 -0.12 -0.04 6.85 6.58 3i1cA1 ILE 33 H -0.25 0.53 0.29 -0.55 8.25 8.28 3i1cA1 ILE 33 HA -0.23 0.37 0.54 -0.75 4.18 4.10 3i1cA1 ILE 33 HB -0.10 0.11 0.05 -0.04 1.89 1.92 3i1cA1 ILE 33 HG12 -0.24 -0.06 -0.23 -0.04 1.49 0.92 3i1cA1 ILE 33 HG13 -0.12 -0.04 -0.28 -0.04 1.21 0.72 3i1cA1 ILE 33 HG23 -0.33 -0.04 -0.24 -0.04 0.93 0.28 3i1cA1 ILE 33 HD13 -0.02 -0.00 -0.24 -0.04 0.88 0.58 3i1cA1 VAL 34 H -0.09 0.67 0.18 -0.55 8.24 8.46 3i1cA1 VAL 34 HA -0.09 0.16 1.11 -0.75 4.13 4.55 3i1cA1 VAL 34 HB -0.11 0.08 -0.10 -0.04 2.12 1.94 3i1cA1 VAL 34 HG13 -0.11 -0.04 -0.29 -0.04 0.97 0.49 3i1cA1 VAL 34 HG23 -0.10 -0.02 -0.39 -0.04 0.95 0.40 3i1cA1 ALA 35 H -0.09 0.73 0.18 -0.55 8.40 8.68 3i1cA1 ALA 35 HA -0.10 0.24 0.58 -0.75 4.34 4.30 3i1cA1 ALA 35 HB3 -0.05 -0.02 0.01 -0.04 1.41 1.30 3i1cA1 PRO 36 HA -0.13 -0.03 0.48 -0.51 4.44 4.26 3i1cA1 PRO 36 HB2 -0.28 -0.06 -0.06 -0.04 2.28 1.84 3i1cA1 PRO 36 HB3 -0.20 0.25 -0.03 -0.04 2.02 2.01 3i1cA1 PRO 36 HG2 -1.07 -0.07 0.09 -0.04 2.03 0.93 3i1cA1 PRO 36 HG3 -0.38 0.06 0.05 -0.04 2.03 1.72 3i1cA1 PRO 36 HD2 -0.26 0.17 -0.06 -0.04 3.68 3.49 3i1cA1 PRO 36 HD3 -0.18 0.11 -0.29 -0.04 3.65 3.25 3i1cA1 TYR 37 H -0.18 0.51 -0.23 -0.55 8.29 7.83 3i1cA1 TYR 37 HA -0.08 0.17 0.52 -0.75 4.56 4.41 3i1cA1 TYR 37 HB2 -0.06 -0.08 -0.28 -0.04 3.06 2.60 3i1cA1 TYR 37 HB3 -0.06 -0.03 0.04 -0.04 2.98 2.89 3i1cA1 TYR 37 HD2 -0.12 0.01 -0.23 -0.04 7.15 6.76 3i1cA1 TYR 37 HE2 -0.24 -0.01 -0.06 -0.04 6.85 6.50 3i1cA1 VAL 38 H -0.00 0.24 -0.43 -0.55 8.24 7.50 3i1cA1 VAL 38 HA 0.01 -0.00 0.58 -0.75 4.13 3.97 3i1cA1 VAL 38 HB -0.03 0.17 -0.04 -0.04 2.12 2.18 3i1cA1 VAL 38 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 3i1cA1 VAL 38 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.91 3i1cA1 GLU 39 H -0.00 0.14 0.16 -0.55 8.60 8.35 3i1cA1 GLU 39 HA -0.02 0.33 0.92 -0.75 4.29 4.77 3i1cA1 GLU 39 HB2 -0.01 -0.04 0.01 -0.04 2.09 2.02 3i1cA1 GLU 39 HB3 -0.02 -0.19 -0.13 -0.04 1.99 1.61 3i1cA1 GLU 39 HG2 -0.03 0.10 -0.37 -0.04 2.34 2.00 3i1cA1 GLU 39 HG3 -0.01 0.13 -0.41 -0.04 2.34 2.01 3i1cA1 VAL 40 H -0.02 0.63 0.11 -0.55 8.24 8.41 3i1cA1 VAL 40 HA -0.02 0.09 0.78 -0.75 4.13 4.23 3i1cA1 VAL 40 HB -0.03 0.08 0.06 -0.04 2.12 2.20 3i1cA1 VAL 40 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 3i1cA1 VAL 40 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.75 3i1cA1 ASN 41 H -0.02 0.16 0.08 -0.55 8.53 8.21 3i1cA1 ASN 41 HA -0.02 0.02 0.30 -0.75 4.76 4.30 3i1cA1 ASN 41 HB2 -0.03 0.18 -0.09 -0.04 2.88 2.90 3i1cA1 ASN 41 HB3 -0.02 0.02 0.21 -0.04 2.79 2.95 3i1cA1 ASN 41 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 3i1cA1 ASN 41 HD22 -0.02 0.03 0.01 -0.04 7.74 7.71 3i1cA1 GLY 42 H -0.02 0.02 -0.31 -0.55 8.43 7.58 3i1cA1 GLY 42 HA2 -0.02 -0.01 0.18 -0.51 4.01 3.65 3i1cA1 GLY 42 HA3 -0.02 0.07 0.44 -0.51 4.01 3.99 3i1cA1 LYS 43 H -0.03 0.14 -0.32 -0.55 8.42 7.65 3i1cA1 LYS 43 HA -0.03 0.17 0.82 -0.75 4.32 4.54 3i1cA1 PRO 44 HA -0.05 0.09 0.40 -0.51 4.44 4.36 3i1cA1 PRO 44 HB2 -0.03 0.02 -0.18 -0.04 2.28 2.05 3i1cA1 PRO 44 HB3 -0.08 0.04 -0.14 -0.04 2.02 1.79 3i1cA1 PRO 44 HG2 -0.04 0.05 0.04 -0.04 2.03 2.04 3i1cA1 PRO 44 HG3 -0.12 0.02 0.03 -0.04 2.03 1.92 3i1cA1 PRO 44 HD2 -0.01 0.09 0.21 -0.04 3.68 3.92 3i1cA1 PRO 44 HD3 -0.03 0.14 0.21 -0.04 3.65 3.93 3i1cA1 ALA 45 H -0.04 0.43 0.24 -0.55 8.40 8.49 3i1cA1 ALA 45 HA -0.05 0.02 0.53 -0.75 4.34 4.09 3i1cA1 ALA 45 HB3 -0.03 -0.02 -0.12 -0.04 1.41 1.19 3i1cA1 GLY 46 H -0.06 0.38 0.24 -0.55 8.43 8.44 3i1cA1 GLY 46 HA2 -0.06 0.10 0.53 -0.51 4.01 4.07 3i1cA1 GLY 46 HA3 -0.09 -0.01 0.41 -0.51 4.01 3.81 3i1cA1 GLU 47 H -0.08 0.39 0.22 -0.55 8.60 8.58 3i1cA1 GLU 47 HA -0.09 0.30 1.08 -0.75 4.29 4.83 3i1cA1 GLU 47 HB2 -0.06 -0.06 0.06 -0.04 2.09 2.00 3i1cA1 GLU 47 HB3 -0.05 -0.04 -0.06 -0.04 1.99 1.80 3i1cA1 GLU 47 HG2 -0.05 -0.00 -0.09 -0.04 2.34 2.16 3i1cA1 GLU 47 HG3 -0.05 0.22 -0.21 -0.04 2.34 2.25 3i1cA1 ILE 48 H -0.08 0.77 0.35 -0.55 8.25 8.74 3i1cA1 ILE 48 HA -0.08 0.21 0.98 -0.75 4.18 4.54 3i1cA1 ILE 48 HB -0.08 -0.12 0.18 -0.04 1.89 1.83 3i1cA1 ILE 48 HG12 -0.12 0.03 -0.16 -0.04 1.49 1.20 3i1cA1 ILE 48 HG13 -0.12 -0.01 -0.35 -0.04 1.21 0.69 3i1cA1 ILE 48 HG23 -0.08 0.01 -0.18 -0.04 0.93 0.64 3i1cA1 ILE 48 HD13 -0.15 -0.02 -0.17 -0.04 0.88 0.50 3i1cA1 LEU 49 H -0.06 0.91 0.34 -0.55 8.37 9.02 3i1cA1 LEU 49 HA -0.02 0.14 1.06 -0.75 4.35 4.77 3i1cA1 LEU 49 HB2 -0.08 -0.03 -0.11 -0.04 1.64 1.38 3i1cA1 LEU 49 HB3 -0.06 0.02 -0.11 -0.04 1.64 1.46 3i1cA1 LEU 49 HG -0.06 -0.05 -0.38 -0.04 1.64 1.11 3i1cA1 LEU 49 HD13 -0.04 0.01 -0.22 -0.04 0.93 0.63 3i1cA1 LEU 49 HD23 -0.04 -0.00 -0.25 -0.04 0.89 0.56 3i1cA1 ARG 50 H -0.05 0.70 0.41 -0.55 8.46 8.97 3i1cA1 ARG 50 HA -0.41 0.29 1.06 -0.75 4.34 4.52 3i1cA1 ARG 50 HB2 -0.09 -0.02 0.06 -0.04 1.90 1.81 3i1cA1 ARG 50 HB3 -0.13 -0.06 0.09 -0.04 1.80 1.66 3i1cA1 ARG 50 HG2 -0.49 0.14 0.04 -0.04 1.67 1.32 3i1cA1 ARG 50 HG3 -1.09 -0.05 -0.07 -0.04 1.67 0.43 3i1cA1 ARG 50 HD2 -0.13 -0.03 -0.15 -0.04 3.22 2.87 3i1cA1 ARG 50 HD3 -0.20 -0.07 -0.07 -0.04 3.22 2.84 3i1cA1 ILE 51 H -0.27 0.67 0.22 -0.55 8.25 8.31 3i1cA1 ILE 51 HA -0.05 0.36 0.99 -0.75 4.18 4.72 3i1cA1 ILE 51 HB 0.04 -0.04 -0.14 -0.04 1.89 1.71 3i1cA1 ILE 51 HG12 0.02 -0.01 -0.25 -0.04 1.49 1.22 3i1cA1 ILE 51 HG13 -0.02 0.14 -0.25 -0.04 1.21 1.04 3i1cA1 ILE 51 HG23 0.10 -0.03 -0.42 -0.04 0.93 0.55 3i1cA1 ILE 51 HD13 -0.09 -0.03 -0.52 -0.04 0.88 0.20 3i1cA1 ASP 52 H -0.02 0.50 0.15 -0.55 8.40 8.47 3i1cA1 ASP 52 HA -0.01 0.07 0.70 -0.75 4.63 4.63 3i1cA1 ASP 52 HB2 -0.02 0.13 0.12 -0.04 2.71 2.90 3i1cA1 ASP 52 HB3 -0.00 -0.19 0.21 -0.04 2.70 2.67 3i1cA1 LEU 53 H 0.03 0.17 0.20 -0.55 8.37 8.23 3i1cA1 LEU 53 HA 0.05 0.17 0.26 -0.75 4.35 4.08 3i1cA1 LEU 53 HB2 0.06 -0.03 0.09 -0.04 1.64 1.71 3i1cA1 LEU 53 HB3 0.10 0.05 0.04 -0.04 1.64 1.78 3i1cA1 LEU 53 HG 0.02 0.00 0.13 -0.04 1.64 1.75 3i1cA1 LEU 53 HD13 0.15 0.01 0.03 -0.04 0.93 1.07 3i1cA1 LEU 53 HD23 -0.24 0.01 -0.07 -0.04 0.89 0.55 3i1cA1 LYS 54 H 0.02 -0.05 -0.18 -0.55 8.42 7.66 3i1cA1 LYS 54 HA 0.03 0.17 0.52 -0.75 4.32 4.28 3i1cA1 THR 55 H 0.01 -0.08 -0.13 -0.55 8.28 7.53 3i1cA1 THR 55 HA 0.00 0.25 0.77 -0.75 4.39 4.66 3i1cA1 THR 55 HB -0.00 0.05 0.03 -0.04 4.32 4.35 3i1cA1 THR 55 HG23 0.00 -0.00 -0.06 -0.04 1.22 1.12 3i1cA1 GLY 56 H 0.01 0.37 0.11 -0.55 8.43 8.37 3i1cA1 GLY 56 HA2 0.01 0.11 0.30 -0.51 4.01 3.93 3i1cA1 GLY 56 HA3 -0.01 0.20 0.75 -0.51 4.01 4.44 3i1cA1 LYS 57 H -0.00 -0.10 -0.07 -0.55 8.42 7.69 3i1cA1 LYS 57 HA -0.01 0.11 0.48 -0.75 4.32 4.15 3i1cA1 LYS 58 H -0.02 0.14 0.21 -0.55 8.42 8.20 3i1cA1 LYS 58 HA -0.04 0.29 0.89 -0.75 4.32 4.71 3i1cA1 LYS 58 HB2 -0.02 -0.04 0.04 -0.04 1.87 1.81 3i1cA1 LYS 58 HB3 -0.03 -0.01 -0.06 -0.04 1.79 1.65 3i1cA1 LYS 58 HG2 -0.02 0.01 -0.13 -0.04 1.46 1.27 3i1cA1 LYS 58 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.40 3i1cA1 LYS 58 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.58 3i1cA1 LYS 58 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.59 3i1cA1 LYS 58 HE2 -0.02 0.03 0.05 -0.04 2.99 3.01 3i1cA1 LYS 58 HE3 -0.01 -0.08 0.06 -0.04 2.99 2.91 3i1cA1 THR 59 H -0.05 0.69 0.32 -0.55 8.28 8.69 3i1cA1 THR 59 HA -0.02 0.14 0.82 -0.75 4.39 4.57 3i1cA1 THR 59 HB -0.03 -0.07 0.11 -0.04 4.32 4.29 3i1cA1 THR 59 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.07 3i1cA1 VAL 60 H -0.02 0.17 0.04 -0.55 8.24 7.89 3i1cA1 VAL 60 HA -0.02 0.08 0.59 -0.75 4.13 4.02 3i1cA1 VAL 60 HB -0.02 0.01 0.09 -0.04 2.12 2.16 3i1cA1 VAL 60 HG13 -0.03 0.00 -0.22 -0.04 0.97 0.68 3i1cA1 VAL 60 HG23 -0.02 0.00 -0.03 -0.04 0.95 0.86 3i1cA1 ILE 61 H -0.00 0.52 0.46 -0.55 8.25 8.68 3i1cA1 ILE 61 HA 0.02 0.09 0.53 -0.75 4.18 4.06 3i1cA1 ILE 61 HB 0.03 0.06 0.03 -0.04 1.89 1.96 3i1cA1 ILE 61 HG12 0.07 0.00 0.01 -0.04 1.49 1.54 3i1cA1 ILE 61 HG13 0.31 -0.04 -0.14 -0.04 1.21 1.29 3i1cA1 ILE 61 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.72 3i1cA1 ILE 61 HD13 0.07 0.01 -0.08 -0.04 0.88 0.85 3i1cA1 CYS 62 H -0.04 0.36 0.22 -0.55 8.50 8.50 3i1cA1 CYS 62 HA -0.02 0.21 0.87 -0.75 4.58 4.88 3i1cA1 CYS 62 HB2 -0.04 0.01 -0.26 -0.04 2.97 2.65 3i1cA1 CYS 62 HB3 -0.10 -0.08 -0.01 -0.04 2.97 2.74 3i1cA1 LYS 63 H -0.05 0.23 -0.01 -0.55 8.42 8.04 3i1cA1 LYS 63 HA -0.10 0.32 0.84 -0.75 4.32 4.62 3i1cA1 LYS 63 HB2 -0.04 -0.06 -0.06 -0.04 1.87 1.67 3i1cA1 LYS 63 HB3 -0.03 -0.05 0.15 -0.04 1.79 1.82 3i1cA1 LYS 63 HG2 -0.05 0.00 -0.12 -0.04 1.46 1.24 3i1cA1 LYS 63 HG3 -0.06 0.17 -0.09 -0.04 1.46 1.44 3i1cA1 LYS 63 HD2 -0.03 -0.06 -0.06 -0.04 1.69 1.51 3i1cA1 LYS 63 HD3 -0.03 -0.07 -0.03 -0.04 1.68 1.51 3i1cA1 LYS 63 HE2 -0.02 -0.09 -0.06 -0.04 2.99 2.78 3i1cA1 LYS 63 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.87 3i1cA1 PRO 64 HA -0.51 0.03 0.23 -0.51 4.44 3.69 3i1cA1 PRO 64 HB2 -0.88 -0.00 -0.19 -0.04 2.28 1.17 3i1cA1 PRO 64 HB3 -1.31 -0.01 -0.11 -0.04 2.02 0.55 3i1cA1 PRO 64 HG2 -0.29 -0.05 -0.07 -0.04 2.03 1.59 3i1cA1 PRO 64 HG3 -0.36 -0.01 -0.16 -0.04 2.03 1.46 3i1cA1 PRO 64 HD2 -0.18 0.47 0.05 -0.04 3.68 3.97 3i1cA1 PRO 64 HD3 -0.23 0.08 -0.39 -0.04 3.65 3.07 3i1cA1 GLU 65 H 0.11 0.22 0.14 -0.55 8.60 8.52 3i1cA1 GLU 65 HA 0.02 0.27 0.45 -0.75 4.29 4.28 3i1cA1 GLU 65 HB2 0.04 -0.04 -0.44 -0.04 2.09 1.61 3i1cA1 GLU 65 HB3 -0.01 0.13 -0.27 -0.04 1.99 1.81 3i1cA1 GLU 65 HG2 0.02 0.08 -0.12 -0.04 2.34 2.28 3i1cA1 GLU 65 HG3 0.10 -0.04 0.04 -0.04 2.34 2.40 3i1cA1 VAL 66 H 0.13 0.69 0.10 -0.55 8.24 8.61 3i1cA1 VAL 66 HA 0.14 0.12 0.95 -0.75 4.13 4.59 3i1cA1 VAL 66 HB 0.11 0.08 0.08 -0.04 2.12 2.34 3i1cA1 VAL 66 HG13 0.05 0.01 -0.10 -0.04 0.97 0.88 3i1cA1 VAL 66 HG23 0.22 -0.00 -0.18 -0.04 0.95 0.94 3i1cA1 ASN 67 H 0.08 0.18 0.09 -0.55 8.53 8.33 3i1cA1 ASN 67 HA 0.06 0.03 0.31 -0.75 4.76 4.40 3i1cA1 ASN 67 HB2 0.20 0.16 -0.04 -0.04 2.88 3.15 3i1cA1 ASN 67 HB3 0.13 0.02 0.20 -0.04 2.79 3.10 3i1cA1 ASN 67 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 3i1cA1 ASN 67 HD22 0.05 0.08 -0.09 -0.04 7.74 7.73 3i1cA1 GLY 68 H 0.05 0.06 -0.36 -0.55 8.43 7.63 3i1cA1 GLY 68 HA2 -0.05 -0.00 0.19 -0.51 4.01 3.64 3i1cA1 GLY 68 HA3 -0.14 0.14 0.48 -0.51 4.01 3.97 3i1cA1 TYR 69 H 0.19 0.37 -0.57 -0.55 8.29 7.74 3i1cA1 TYR 69 HA -0.01 0.14 0.81 -0.75 4.56 4.75 3i1cA1 TYR 69 HB2 0.01 0.10 0.14 -0.04 3.06 3.27 3i1cA1 TYR 69 HB3 0.00 0.04 0.02 -0.04 2.98 2.99 3i1cA1 TYR 69 HD2 0.01 0.08 -0.01 -0.04 7.15 7.19 3i1cA1 TYR 69 HE2 0.01 0.00 0.03 -0.04 6.85 6.85 3i1cA1 GLY 70 H 0.02 0.20 0.16 -0.55 8.43 8.26 3i1cA1 GLY 70 HA2 -0.02 0.09 0.48 -0.51 4.01 4.06 3i1cA1 GLY 70 HA3 -0.02 0.40 0.26 -0.51 4.01 4.14 3i1cA1 GLY 71 H -0.08 0.37 0.13 -0.55 8.43 8.30 3i1cA1 GLY 71 HA2 -0.05 0.04 0.64 -0.51 4.01 4.13 3i1cA1 GLY 71 HA3 -0.11 0.01 0.19 -0.51 4.01 3.59 3i1cA1 ILE 72 H -0.07 -0.13 0.05 -0.55 8.25 7.55 3i1cA1 ILE 72 HA -0.09 0.32 0.85 -0.75 4.18 4.50 3i1cA1 ILE 72 HB -0.08 -0.21 0.21 -0.04 1.89 1.77 3i1cA1 ILE 72 HG12 -0.11 0.20 0.00 -0.04 1.49 1.54 3i1cA1 ILE 72 HG13 -0.13 -0.08 -0.42 -0.04 1.21 0.54 3i1cA1 ILE 72 HG23 -0.05 0.04 -0.03 -0.04 0.93 0.84 3i1cA1 ILE 72 HD13 -0.45 0.00 -0.08 -0.04 0.88 0.30 3i1cA1 PRO 73 HA -0.11 0.11 0.58 -0.51 4.44 4.51 3i1cA1 PRO 73 HB2 -0.12 0.06 -0.23 -0.04 2.28 1.94 3i1cA1 PRO 73 HB3 -0.14 -0.02 -0.17 -0.04 2.02 1.65 3i1cA1 PRO 73 HG2 -0.12 0.05 -0.18 -0.04 2.03 1.73 3i1cA1 PRO 73 HG3 -0.13 0.08 -0.38 -0.04 2.03 1.55 3i1cA1 PRO 73 HD2 -0.11 0.13 0.02 -0.04 3.68 3.67 3i1cA1 PRO 73 HD3 -0.12 0.09 -0.42 -0.04 3.65 3.16 3i1cA1 ILE 74 H -0.13 0.61 0.39 -0.55 8.25 8.57 3i1cA1 ILE 74 HA -0.16 0.17 1.01 -0.75 4.18 4.44 3i1cA1 ILE 74 HB -0.27 0.12 0.34 -0.04 1.89 2.04 3i1cA1 ILE 74 HG12 -0.11 0.09 -0.13 -0.04 1.49 1.30 3i1cA1 ILE 74 HG13 -0.10 -0.05 0.01 -0.04 1.21 1.03 3i1cA1 ILE 74 HG23 -0.48 -0.03 -0.05 -0.04 0.93 0.33 3i1cA1 ILE 74 HD13 -0.12 0.04 -0.12 -0.04 0.88 0.64 3i1cA1 GLY 75 H -0.17 0.24 0.39 -0.55 8.43 8.34 3i1cA1 GLY 75 HA2 -0.08 0.09 1.10 -0.51 4.01 4.60 3i1cA1 GLY 75 HA3 -0.13 0.01 0.55 -0.51 4.01 3.93 3i1cA1 CYS 76 H 0.02 0.24 0.26 -0.55 8.50 8.48 3i1cA1 CYS 76 HA 0.01 0.33 1.13 -0.75 4.58 5.29 3i1cA1 CYS 76 HB2 -0.05 0.10 -0.14 -0.04 2.97 2.83 3i1cA1 CYS 76 HB3 -0.04 -0.06 -0.14 -0.04 2.97 2.69 3i1cA1 GLN 77 H 0.13 0.67 0.35 -0.55 8.47 9.08 3i1cA1 GLN 77 HA 0.22 0.13 0.64 -0.75 4.36 4.60 3i1cA1 GLN 77 HB2 0.09 -0.05 0.04 -0.04 2.15 2.19 3i1cA1 GLN 77 HB3 0.46 0.00 0.08 -0.04 2.02 2.52 3i1cA1 GLN 77 HG2 0.10 0.05 -0.30 -0.04 2.40 2.20 3i1cA1 GLN 77 HG3 0.06 -0.22 -0.11 -0.04 2.39 2.09 3i1cA1 GLN 77 HE21 0.32 -0.04 0.30 -0.04 6.97 7.51 3i1cA1 GLN 77 HE22 0.20 0.26 0.31 -0.04 7.69 8.42 3i1cA1 CYS 78 H 0.27 0.15 0.20 -0.55 8.50 8.57 3i1cA1 CYS 78 HA 0.22 0.15 0.95 -0.75 4.58 5.14 3i1cA1 CYS 78 HB2 0.13 0.04 0.04 -0.04 2.97 3.14 3i1cA1 CYS 78 HB3 0.19 -0.04 0.17 -0.04 2.97 3.24 3i1cA1 ASP 79 H 0.26 0.57 0.41 -0.55 8.40 9.10 3i1cA1 ASP 79 HA 0.05 0.06 0.63 -0.75 4.63 4.61 3i1cA1 ASP 79 HB2 0.59 0.05 0.13 -0.04 2.71 3.43 3i1cA1 ASP 79 HB3 0.21 0.19 0.20 -0.04 2.70 3.26 3i1cA1 ARG 80 H -0.16 0.06 0.17 -0.55 8.46 7.98 3i1cA1 ARG 80 HA -0.11 0.28 0.95 -0.75 4.34 4.70 3i1cA1 ARG 80 HB2 -0.31 0.20 0.09 -0.04 1.90 1.84 3i1cA1 ARG 80 HB3 -0.67 0.07 -0.03 -0.04 1.80 1.14 3i1cA1 ARG 80 HG2 -0.84 -0.10 0.03 -0.04 1.67 0.71 3i1cA1 ARG 80 HG3 -0.29 -0.04 -0.20 -0.04 1.67 1.10 3i1cA1 ARG 80 HD2 -0.36 0.01 -0.27 -0.04 3.22 2.56 3i1cA1 ARG 80 HD3 -0.98 0.14 -0.11 -0.04 3.22 2.23 3i1cA1 ASP 81 H -0.02 -0.02 0.13 -0.55 8.40 7.94 3i1cA1 ASP 81 HA -0.01 0.10 0.47 -0.75 4.63 4.45 3i1cA1 ASP 81 HB2 0.08 -0.04 0.09 -0.04 2.71 2.80 3i1cA1 ASP 81 HB3 0.05 0.03 0.03 -0.04 2.70 2.78 3i1cA1 ALA 82 H 0.07 0.12 -0.15 -0.55 8.40 7.89 3i1cA1 ALA 82 HA 0.04 0.17 0.47 -0.75 4.34 4.27 3i1cA1 ALA 82 HB3 0.05 0.02 -0.10 -0.04 1.41 1.34 3i1cA1 ASN 83 H 0.03 0.17 0.03 -0.55 8.53 8.22 3i1cA1 ASN 83 HA 0.05 0.16 0.64 -0.75 4.76 4.85 3i1cA1 ASN 83 HB2 0.04 0.06 0.13 -0.04 2.88 3.07 3i1cA1 ASN 83 HB3 0.03 -0.00 0.24 -0.04 2.79 3.02 3i1cA1 ASN 83 HD21 0.10 -0.05 0.03 -0.04 7.03 7.07 3i1cA1 ASN 83 HD22 0.05 0.03 0.08 -0.04 7.74 7.86 3i1cA1 GLN 84 H 0.07 0.54 0.20 -0.55 8.47 8.73 3i1cA1 GLN 84 HA -0.05 0.19 0.86 -0.75 4.36 4.60 3i1cA1 GLN 84 HB2 -0.09 0.08 -0.15 -0.04 2.15 1.95 3i1cA1 GLN 84 HB3 -0.02 -0.03 -0.27 -0.04 2.02 1.66 3i1cA1 GLN 84 HG2 0.09 0.03 -0.17 -0.04 2.40 2.31 3i1cA1 GLN 84 HG3 0.08 -0.02 -0.18 -0.04 2.39 2.23 3i1cA1 GLN 84 HE21 0.10 0.05 -0.10 -0.04 6.97 6.97 3i1cA1 GLN 84 HE22 0.27 -0.05 -0.08 -0.04 7.69 7.80 3i1cA1 LEU 85 H -0.11 0.71 0.27 -0.55 8.37 8.69 3i1cA1 LEU 85 HA 0.08 0.17 0.95 -0.75 4.35 4.79 3i1cA1 LEU 85 HB2 -0.16 -0.02 0.03 -0.04 1.64 1.45 3i1cA1 LEU 85 HB3 -0.09 0.07 -0.16 -0.04 1.64 1.41 3i1cA1 LEU 85 HG -0.34 -0.05 -0.18 -0.04 1.64 1.01 3i1cA1 LEU 85 HD13 -0.65 0.01 -0.20 -0.04 0.93 0.06 3i1cA1 LEU 85 HD23 -0.18 -0.00 -0.28 -0.04 0.89 0.39 3i1cA1 PHE 86 H 0.39 0.77 0.39 -0.55 8.34 9.34 3i1cA1 PHE 86 HA -0.02 0.28 1.01 -0.75 4.62 5.14 3i1cA1 PHE 86 HB2 0.09 0.04 0.18 -0.04 3.15 3.41 3i1cA1 PHE 86 HB3 -0.07 -0.03 -0.03 -0.04 3.06 2.88 3i1cA1 PHE 86 HD2 0.09 0.01 -0.09 -0.04 7.28 7.24 3i1cA1 PHE 86 HE2 0.16 -0.03 -0.08 -0.04 7.38 7.39 3i1cA1 PHE 86 HZ 0.30 0.01 -0.07 -0.04 7.32 7.52 3i1cA1 VAL 87 H -0.05 0.75 0.27 -0.55 8.24 8.66 3i1cA1 VAL 87 HA -0.03 0.34 1.05 -0.75 4.13 4.73 3i1cA1 VAL 87 HB -0.10 -0.07 -0.04 -0.04 2.12 1.87 3i1cA1 VAL 87 HG13 -0.11 0.01 -0.32 -0.04 0.97 0.51 3i1cA1 VAL 87 HG23 -0.09 0.01 -0.35 -0.04 0.95 0.48 3i1cA1 ALA 88 H -0.05 0.73 0.26 -0.55 8.40 8.79 3i1cA1 ALA 88 HA -0.07 0.12 0.71 -0.75 4.34 4.35 3i1cA1 ALA 88 HB3 -0.06 -0.01 -0.31 -0.04 1.41 0.99 3i1cA1 ASP 89 H -0.07 0.93 0.37 -0.55 8.40 9.09 3i1cA1 ASP 89 HA -0.08 0.21 0.88 -0.75 4.63 4.89 3i1cA1 ASP 89 HB2 -0.10 0.09 -0.24 -0.04 2.71 2.41 3i1cA1 ASP 89 HB3 -0.07 -0.08 -0.03 -0.04 2.70 2.48 3i1cA1 MET 90 H -0.03 0.80 0.33 -0.55 8.47 9.02 3i1cA1 MET 90 HA 0.07 0.05 0.32 -0.75 4.52 4.21 3i1cA1 MET 90 HB2 0.04 0.01 0.17 -0.04 2.15 2.32 3i1cA1 MET 90 HB3 0.36 -0.02 0.05 -0.04 2.03 2.38 3i1cA1 MET 90 HG2 0.01 0.15 0.06 -0.04 2.63 2.80 3i1cA1 MET 90 HG3 0.09 -0.02 -0.01 -0.04 2.56 2.58 3i1cA1 MET 90 HE3 0.25 -0.02 -0.08 -0.04 2.10 2.21 3i1cA1 ARG 91 H -0.01 -0.15 -0.14 -0.55 8.46 7.61 3i1cA1 ARG 91 HA 0.10 0.30 0.97 -0.75 4.34 4.95 3i1cA1 ARG 91 HB2 -0.02 -0.16 0.13 -0.04 1.90 1.81 3i1cA1 ARG 91 HB3 0.03 0.08 0.05 -0.04 1.80 1.93 3i1cA1 ARG 91 HG2 -0.09 -0.13 -0.15 -0.04 1.67 1.26 3i1cA1 ARG 91 HG3 -0.05 0.17 -0.03 -0.04 1.67 1.72 3i1cA1 ARG 91 HD2 0.20 0.09 0.05 -0.04 3.22 3.51 3i1cA1 ARG 91 HD3 -0.06 -0.03 -0.04 -0.04 3.22 3.04 3i1cA1 LEU 92 H -0.02 -0.07 -0.16 -0.55 8.37 7.57 3i1cA1 LEU 92 HA -0.01 0.28 0.81 -0.75 4.35 4.68 3i1cA1 LEU 92 HB2 -0.05 -0.02 -0.17 -0.04 1.64 1.35 3i1cA1 LEU 92 HB3 0.02 0.01 -0.05 -0.04 1.64 1.57 3i1cA1 LEU 92 HG -0.03 -0.16 -0.31 -0.04 1.64 1.09 3i1cA1 LEU 92 HD13 -0.10 0.02 -0.32 -0.04 0.93 0.49 3i1cA1 LEU 92 HD23 0.04 0.10 -0.23 -0.04 0.89 0.77 3i1cA1 GLY 93 H -0.03 0.27 0.05 -0.55 8.43 8.17 3i1cA1 GLY 93 HA2 -0.09 0.10 0.37 -0.51 4.01 3.89 3i1cA1 GLY 93 HA3 -0.10 0.16 0.59 -0.51 4.01 4.14 3i1cA1 LEU 94 H -0.15 0.16 0.21 -0.55 8.37 8.04 3i1cA1 LEU 94 HA -0.10 0.22 0.96 -0.75 4.35 4.68 3i1cA1 LEU 94 HB2 -0.17 -0.01 -0.02 -0.04 1.64 1.39 3i1cA1 LEU 94 HB3 -0.25 -0.06 0.09 -0.04 1.64 1.38 3i1cA1 LEU 94 HG -0.13 0.06 -0.28 -0.04 1.64 1.24 3i1cA1 LEU 94 HD13 0.01 0.02 -0.23 -0.04 0.93 0.69 3i1cA1 LEU 94 HD23 -0.33 -0.01 -0.12 -0.04 0.89 0.39 3i1cA1 LEU 95 H -0.09 0.65 0.30 -0.55 8.37 8.69 3i1cA1 LEU 95 HA -0.05 0.25 1.01 -0.75 4.35 4.80 3i1cA1 LEU 95 HB2 -0.09 0.12 0.03 -0.04 1.64 1.67 3i1cA1 LEU 95 HB3 -0.05 -0.03 -0.18 -0.04 1.64 1.34 3i1cA1 LEU 95 HG 0.20 -0.01 -0.26 -0.04 1.64 1.53 3i1cA1 LEU 95 HD13 -0.01 0.03 -0.46 -0.04 0.93 0.45 3i1cA1 LEU 95 HD23 -0.27 -0.01 -0.23 -0.04 0.89 0.33 3i1cA1 VAL 96 H -0.11 0.58 0.28 -0.55 8.24 8.44 3i1cA1 VAL 96 HA -0.44 0.30 0.98 -0.75 4.13 4.21 3i1cA1 VAL 96 HB -0.23 -0.02 0.15 -0.04 2.12 1.98 3i1cA1 VAL 96 HG13 -0.29 -0.01 -0.23 -0.04 0.97 0.40 3i1cA1 VAL 96 HG23 -0.87 -0.00 -0.13 -0.04 0.95 -0.09 3i1cA1 VAL 97 H -0.17 0.85 0.25 -0.55 8.24 8.61 3i1cA1 VAL 97 HA 0.00 0.19 0.90 -0.75 4.13 4.46 3i1cA1 VAL 97 HB -0.12 -0.04 0.03 -0.04 2.12 1.94 3i1cA1 VAL 97 HG13 -0.07 0.03 -0.23 -0.04 0.97 0.66 3i1cA1 VAL 97 HG23 -0.09 -0.00 -0.26 -0.04 0.95 0.55 3i1cA1 GLN 98 H -0.01 0.76 0.29 -0.55 8.47 8.96 3i1cA1 GLN 98 HA -0.05 0.15 0.83 -0.75 4.36 4.54 3i1cA1 GLN 98 HB2 -0.01 -0.06 0.09 -0.04 2.15 2.13 3i1cA1 GLN 98 HB3 -0.01 -0.07 0.13 -0.04 2.02 2.03 3i1cA1 GLN 98 HG2 -0.03 0.12 -0.09 -0.04 2.40 2.36 3i1cA1 GLN 98 HG3 -0.02 -0.00 -0.06 -0.04 2.39 2.27 3i1cA1 GLN 98 HE21 -0.05 -0.02 -0.22 -0.04 6.97 6.65 3i1cA1 GLN 98 HE22 -0.06 0.06 -0.26 -0.04 7.69 7.38 3i1cA1 THR 99 H -0.01 0.22 0.19 -0.55 8.28 8.13 3i1cA1 THR 99 HA 0.00 0.13 0.40 -0.75 4.39 4.17 3i1cA1 THR 99 HB 0.07 0.03 0.09 -0.04 4.32 4.47 3i1cA1 THR 99 HG23 0.04 0.02 0.03 -0.04 1.22 1.28 3i1cA1 ASP 100 H 0.00 -0.02 -0.34 -0.55 8.40 7.50 3i1cA1 ASP 100 HA 0.02 0.23 0.73 -0.75 4.63 4.86 3i1cA1 ASP 100 HB2 0.01 0.06 0.15 -0.04 2.71 2.89 3i1cA1 ASP 100 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 3i1cA1 GLY 101 H 0.01 0.33 -0.41 -0.55 8.43 7.81 3i1cA1 GLY 101 HA2 0.01 0.09 0.16 -0.51 4.01 3.77 3i1cA1 GLY 101 HA3 0.02 0.20 0.56 -0.51 4.01 4.28 3i1cA1 THR 102 H 0.02 -0.05 -0.38 -0.55 8.28 7.32 3i1cA1 THR 102 HA 0.06 0.15 0.63 -0.75 4.39 4.47 3i1cA1 THR 102 HB -0.04 0.06 0.02 -0.04 4.32 4.32 3i1cA1 THR 102 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.15 3i1cA1 PHE 103 H -0.06 0.25 0.21 -0.55 8.34 8.19 3i1cA1 PHE 103 HA -0.09 0.28 0.93 -0.75 4.62 4.98 3i1cA1 PHE 103 HB2 -0.09 -0.00 -0.11 -0.04 3.15 2.90 3i1cA1 PHE 103 HB3 -0.07 0.03 -0.29 -0.04 3.06 2.68 3i1cA1 PHE 103 HD2 -0.06 0.05 -0.23 -0.04 7.28 7.00 3i1cA1 PHE 103 HE2 -0.04 0.03 -0.11 -0.04 7.38 7.22 3i1cA1 PHE 103 HZ -0.03 0.16 -0.26 -0.04 7.32 7.15 3i1cA1 GLU 104 H 0.00 0.52 0.26 -0.55 8.60 8.84 3i1cA1 GLU 104 HA -0.30 0.16 0.89 -0.75 4.29 4.28 3i1cA1 GLU 104 HB2 -0.12 -0.00 -0.08 -0.04 2.09 1.85 3i1cA1 GLU 104 HB3 -0.11 -0.06 0.08 -0.04 1.99 1.86 3i1cA1 GLU 104 HG2 -0.10 0.16 -0.27 -0.04 2.34 2.09 3i1cA1 GLU 104 HG3 -0.11 -0.00 0.01 -0.04 2.34 2.19 3i1cA1 GLU 105 H -0.15 0.17 0.06 -0.55 8.60 8.14 3i1cA1 GLU 105 HA 0.03 0.13 0.70 -0.75 4.29 4.40 3i1cA1 GLU 105 HB2 0.08 -0.04 0.03 -0.04 2.09 2.13 3i1cA1 GLU 105 HB3 -0.03 -0.02 0.09 -0.04 1.99 1.99 3i1cA1 GLU 105 HG2 -0.03 -0.04 -0.22 -0.04 2.34 2.01 3i1cA1 GLU 105 HG3 0.03 0.11 -0.01 -0.04 2.34 2.43 3i1cA1 ILE 106 H -0.11 0.64 0.31 -0.55 8.25 8.55 3i1cA1 ILE 106 HA -0.11 0.05 0.27 -0.75 4.18 3.64 3i1cA1 ILE 106 HB -0.28 0.05 0.11 -0.04 1.89 1.73 3i1cA1 ILE 106 HG12 -0.22 0.05 -0.15 -0.04 1.49 1.12 3i1cA1 ILE 106 HG13 -0.42 -0.05 -0.18 -0.04 1.21 0.51 3i1cA1 ILE 106 HG23 -0.54 -0.01 -0.18 -0.04 0.93 0.16 3i1cA1 ILE 106 HD13 -0.13 -0.01 -0.14 -0.04 0.88 0.56 3i1cA1 ALA 107 H -0.11 0.20 0.05 -0.55 8.40 7.98 3i1cA1 ALA 107 HA -0.05 0.15 0.95 -0.75 4.34 4.64 3i1cA1 ALA 107 HB3 -0.08 0.06 -0.06 -0.04 1.41 1.28 3i1cA1 LYS 108 H -0.03 0.16 0.16 -0.55 8.42 8.15 3i1cA1 LYS 108 HA -0.04 0.21 0.80 -0.75 4.32 4.53 3i1cA1 LYS 109 H -0.02 0.13 0.16 -0.55 8.42 8.13 3i1cA1 LYS 109 HA -0.01 0.11 0.73 -0.75 4.32 4.40 3i1cA1 LYS 109 HB2 -0.00 -0.05 -0.01 -0.04 1.87 1.77 3i1cA1 LYS 109 HB3 0.01 0.03 -0.12 -0.04 1.79 1.67 3i1cA1 LYS 109 HG2 -0.00 0.01 -0.21 -0.04 1.46 1.21 3i1cA1 LYS 109 HG3 -0.01 -0.07 -0.40 -0.04 1.46 0.94 3i1cA1 LYS 109 HD2 -0.00 -0.06 -0.07 -0.04 1.69 1.52 3i1cA1 LYS 109 HD3 0.00 0.15 -0.06 -0.04 1.68 1.72 3i1cA1 LYS 109 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.91 3i1cA1 LYS 109 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.85 3i1cA1 ASP 110 H 0.04 0.63 0.09 -0.55 8.40 8.61 3i1cA1 ASP 110 HA 0.04 0.20 0.75 -0.75 4.63 4.86 3i1cA1 ASP 110 HB2 0.15 -0.02 0.24 -0.04 2.71 3.04 3i1cA1 ASP 110 HB3 0.21 0.04 -0.03 -0.04 2.70 2.88 3i1cA1 SER 111 H 0.06 0.45 0.37 -0.55 8.46 8.79 3i1cA1 SER 111 HA 0.02 0.13 0.43 -0.75 4.49 4.32 3i1cA1 SER 111 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 3i1cA1 SER 111 HB3 0.02 -0.02 -0.02 -0.04 3.93 3.88 3i1cA1 GLU 112 H 0.04 -0.01 -0.17 -0.55 8.60 7.91 3i1cA1 GLU 112 HA 0.01 0.24 0.74 -0.75 4.29 4.53 3i1cA1 GLU 112 HB2 0.02 -0.08 0.06 -0.04 2.09 2.05 3i1cA1 GLU 112 HB3 0.01 0.05 0.14 -0.04 1.99 2.15 3i1cA1 GLU 112 HG2 0.01 -0.09 -0.04 -0.04 2.34 2.18 3i1cA1 GLU 112 HG3 0.01 0.05 0.02 -0.04 2.34 2.37 3i1cA1 GLY 113 H 0.02 0.30 -0.42 -0.55 8.43 7.79 3i1cA1 GLY 113 HA2 0.01 0.08 0.22 -0.51 4.01 3.81 3i1cA1 GLY 113 HA3 0.01 0.14 0.53 -0.51 4.01 4.18 3i1cA1 ARG 114 H 0.03 -0.08 -0.31 -0.55 8.46 7.55 3i1cA1 ARG 114 HA 0.01 0.12 0.52 -0.75 4.34 4.24 3i1cA1 ARG 114 HB2 0.06 -0.08 -0.05 -0.04 1.90 1.78 3i1cA1 ARG 114 HB3 0.03 0.09 0.03 -0.04 1.80 1.91 3i1cA1 ARG 114 HG2 0.01 0.07 -0.06 -0.04 1.67 1.66 3i1cA1 ARG 114 HG3 0.02 -0.10 -0.11 -0.04 1.67 1.44 3i1cA1 ARG 114 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 3i1cA1 ARG 114 HD3 0.01 0.04 -0.03 -0.04 3.22 3.21 3i1cA1 ARG 115 H 0.01 0.10 0.16 -0.55 8.46 8.18 3i1cA1 ARG 115 HA 0.00 0.13 0.58 -0.75 4.34 4.30 3i1cA1 ARG 115 HB2 -0.00 -0.07 0.13 -0.04 1.90 1.92 3i1cA1 ARG 115 HB3 -0.01 0.13 0.07 -0.04 1.80 1.94 3i1cA1 ARG 115 HG2 -0.01 0.05 0.06 -0.04 1.67 1.73 3i1cA1 ARG 115 HG3 -0.01 -0.05 0.10 -0.04 1.67 1.67 3i1cA1 ARG 115 HD2 -0.02 -0.04 0.04 -0.04 3.22 3.15 3i1cA1 ARG 115 HD3 -0.03 0.09 0.03 -0.04 3.22 3.28 3i1cA1 MET 116 H -0.02 0.60 0.19 -0.55 8.47 8.70 3i1cA1 MET 116 HA -0.01 -0.07 0.24 -0.75 4.52 3.93 3i1cA1 MET 116 HB2 -0.08 -0.12 -0.56 -0.04 2.15 1.34 3i1cA1 MET 116 HB3 -0.07 0.06 -0.09 -0.04 2.03 1.89 3i1cA1 MET 116 HG2 -0.18 0.11 -0.07 -0.04 2.63 2.45 3i1cA1 MET 116 HG3 -0.20 0.21 -0.19 -0.04 2.56 2.34 3i1cA1 MET 116 HE3 -0.81 0.01 -0.10 -0.04 2.10 1.16 3i1cA1 GLN 117 H 0.02 0.03 0.06 -0.55 8.47 8.04 3i1cA1 GLN 117 HA 0.06 0.22 0.73 -0.75 4.36 4.62 3i1cA1 GLN 117 HB2 0.34 -0.18 0.00 -0.04 2.15 2.28 3i1cA1 GLN 117 HB3 0.16 0.29 -0.05 -0.04 2.02 2.38 3i1cA1 GLN 117 HG2 0.12 -0.03 -0.28 -0.04 2.40 2.17 3i1cA1 GLN 117 HG3 0.17 -0.06 -0.16 -0.04 2.39 2.30 3i1cA1 GLN 117 HE21 0.16 0.09 0.25 -0.04 6.97 7.43 3i1cA1 GLN 117 HE22 0.19 0.56 0.15 -0.04 7.69 8.55 3i1cA1 GLY 118 H 0.06 0.64 -0.04 -0.55 8.43 8.54 3i1cA1 GLY 118 HA2 0.01 -0.10 0.41 -0.51 4.01 3.81 3i1cA1 GLY 118 HA3 0.08 0.27 0.27 -0.51 4.01 4.12 3i1cA1 CYS 119 H -0.02 0.38 0.20 -0.55 8.50 8.51 3i1cA1 CYS 119 HA 0.04 0.20 0.83 -0.75 4.58 4.90 3i1cA1 CYS 119 HB2 -0.05 -0.07 -0.07 -0.04 2.97 2.73 3i1cA1 CYS 119 HB3 -0.01 0.02 -0.04 -0.04 2.97 2.90 3i1cA1 ALA 120 H 0.03 0.50 0.28 -0.55 8.40 8.66 3i1cA1 ALA 120 HA -0.15 0.17 0.94 -0.75 4.34 4.54 3i1cA1 ALA 120 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.34 3i1cA1 TYR 121 H 0.15 0.24 0.27 -0.55 8.29 8.41 3i1cA1 TYR 121 HA 0.01 0.12 1.04 -0.75 4.56 4.98 3i1cA1 TYR 121 HB2 0.00 0.21 0.03 -0.04 3.06 3.26 3i1cA1 TYR 121 HB3 0.02 -0.00 0.11 -0.04 2.98 3.07 3i1cA1 TYR 121 HD2 0.02 0.04 -0.04 -0.04 7.15 7.14 3i1cA1 TYR 121 HE2 0.03 0.03 0.03 -0.04 6.85 6.90 3i1cA1 CYS 122 H 0.11 0.24 0.20 -0.55 8.50 8.51 3i1cA1 CYS 122 HA 0.05 0.36 0.97 -0.75 4.58 5.21 3i1cA1 CYS 122 HB2 -0.13 -0.03 -0.12 -0.04 2.97 2.65 3i1cA1 CYS 122 HB3 -0.03 -0.03 -0.24 -0.04 2.97 2.64 3i1cA1 ALA 123 H -0.00 0.52 0.24 -0.55 8.40 8.61 3i1cA1 ALA 123 HA 0.07 0.08 0.78 -0.75 4.34 4.52 3i1cA1 ALA 123 HB3 0.10 0.07 -0.06 -0.04 1.41 1.47 3i1cA1 PHE 124 H 0.19 0.13 0.20 -0.55 8.34 8.31 3i1cA1 PHE 124 HA -0.09 0.26 0.82 -0.75 4.62 4.86 3i1cA1 PHE 124 HB2 0.03 -0.10 0.18 -0.04 3.15 3.22 3i1cA1 PHE 124 HB3 -0.43 0.16 -0.02 -0.04 3.06 2.72 3i1cA1 PHE 124 HD2 -0.22 -0.00 -0.23 -0.04 7.28 6.78 3i1cA1 PHE 124 HE2 -0.23 0.10 -0.24 -0.04 7.38 6.97 3i1cA1 PHE 124 HZ -1.29 -0.02 -0.09 -0.04 7.32 5.88 3i1cA1 ASP 125 H 0.21 0.47 0.30 -0.55 8.40 8.83 3i1cA1 ASP 125 HA 0.24 0.24 0.83 -0.75 4.63 5.19 3i1cA1 ASP 125 HB2 0.33 -0.02 0.18 -0.04 2.71 3.16 3i1cA1 ASP 125 HB3 0.28 0.08 0.10 -0.04 2.70 3.11 3i1cA1 TYR 126 H 0.30 0.22 0.13 -0.55 8.29 8.39 3i1cA1 TYR 126 HA 0.21 0.10 0.34 -0.75 4.56 4.46 3i1cA1 TYR 126 HB2 -0.06 0.15 0.14 -0.04 3.06 3.25 3i1cA1 TYR 126 HB3 -0.00 0.06 0.10 -0.04 2.98 3.09 3i1cA1 TYR 126 HD2 -0.18 0.08 -0.02 -0.04 7.15 6.99 3i1cA1 TYR 126 HE2 -0.12 0.03 -0.14 -0.04 6.85 6.57 3i1cA1 GLU 127 H 0.20 -0.05 -0.30 -0.55 8.60 7.90 3i1cA1 GLU 127 HA 0.11 0.24 0.65 -0.75 4.29 4.55 3i1cA1 GLU 127 HB2 0.11 -0.13 0.04 -0.04 2.09 2.07 3i1cA1 GLU 127 HB3 0.06 0.01 0.05 -0.04 1.99 2.06 3i1cA1 GLU 127 HG2 0.09 0.09 0.02 -0.04 2.34 2.50 3i1cA1 GLU 127 HG3 0.15 -0.01 -0.01 -0.04 2.34 2.43 3i1cA1 GLY 128 H -0.07 0.26 -0.21 -0.55 8.43 7.86 3i1cA1 GLY 128 HA2 -0.76 0.05 0.23 -0.51 4.01 3.02 3i1cA1 GLY 128 HA3 -0.06 0.20 0.78 -0.51 4.01 4.42 3i1cA1 ASN 129 H -0.05 -0.04 -0.04 -0.55 8.53 7.86 3i1cA1 ASN 129 HA -0.26 0.23 0.63 -0.75 4.76 4.61 3i1cA1 ASN 129 HB2 -0.20 -0.04 0.04 -0.04 2.88 2.64 3i1cA1 ASN 129 HB3 -0.70 0.03 -0.09 -0.04 2.79 1.99 3i1cA1 ASN 129 HD21 -0.01 0.08 -0.06 -0.04 7.03 7.01 3i1cA1 ASN 129 HD22 0.08 -0.00 -0.06 -0.04 7.74 7.71 3i1cA1 LEU 130 H -0.34 0.70 0.24 -0.55 8.37 8.42 3i1cA1 LEU 130 HA -0.46 0.20 0.86 -0.75 4.35 4.19 3i1cA1 LEU 130 HB2 -0.90 0.06 -0.04 -0.04 1.64 0.71 3i1cA1 LEU 130 HB3 -0.24 -0.04 0.15 -0.04 1.64 1.47 3i1cA1 LEU 130 HG -0.33 0.01 -0.34 -0.04 1.64 0.94 3i1cA1 LEU 130 HD13 -1.32 0.01 -0.33 -0.04 0.93 -0.75 3i1cA1 LEU 130 HD23 -0.36 -0.00 -0.15 -0.04 0.89 0.33 3i1cA1 TRP 131 H 0.07 0.75 0.28 -0.55 7.97 8.52 3i1cA1 TRP 131 HA -0.06 0.21 0.90 -0.75 4.62 4.91 3i1cA1 TRP 131 HB2 -0.09 0.02 0.10 -0.04 3.23 3.21 3i1cA1 TRP 131 HB3 -0.10 0.04 -0.02 -0.04 3.23 3.12 3i1cA1 TRP 131 HD1 -0.08 0.18 -0.02 -0.04 7.22 7.25 3i1cA1 TRP 131 HE1 -0.06 -0.08 -0.07 -0.04 10.20 9.95 3i1cA1 TRP 131 HE3 -0.13 0.12 -0.12 -0.04 7.59 7.42 3i1cA1 TRP 131 HZ2 -0.06 0.06 -0.05 -0.04 7.44 7.35 3i1cA1 TRP 131 HZ3 -0.15 0.04 -0.22 -0.04 7.13 6.76 3i1cA1 TRP 131 HH2 -0.08 -0.05 -0.12 -0.04 7.19 6.90 3i1cA1 ILE 132 H 0.14 0.75 0.36 -0.55 8.25 8.96 3i1cA1 ILE 132 HA 0.07 0.31 1.14 -0.75 4.18 4.94 3i1cA1 ILE 132 HB 0.10 -0.10 -0.05 -0.04 1.89 1.81 3i1cA1 ILE 132 HG12 -0.05 -0.00 -0.32 -0.04 1.49 1.08 3i1cA1 ILE 132 HG13 -0.03 -0.07 -0.66 -0.04 1.21 0.41 3i1cA1 ILE 132 HG23 0.01 0.04 -0.16 -0.04 0.93 0.78 3i1cA1 ILE 132 HD13 -0.04 -0.03 -0.17 -0.04 0.88 0.60 3i1cA1 THR 133 H 0.09 0.63 0.37 -0.55 8.28 8.82 3i1cA1 THR 133 HA -0.02 0.17 1.04 -0.75 4.39 4.83 3i1cA1 THR 133 HB -0.03 0.01 -0.10 -0.04 4.32 4.17 3i1cA1 THR 133 HG23 -0.09 0.01 -0.14 -0.04 1.22 0.96 3i1cA1 ALA 134 H 0.01 0.66 0.23 -0.55 8.40 8.76 3i1cA1 ALA 134 HA 0.08 0.12 1.02 -0.75 4.34 4.80 3i1cA1 ALA 134 HB3 0.24 -0.01 -0.14 -0.04 1.41 1.46 3i1cA1 PRO 135 HA -0.06 -0.02 0.69 -0.51 4.44 4.54 3i1cA1 PRO 135 HB2 -0.02 -0.11 0.02 -0.04 2.28 2.12 3i1cA1 PRO 135 HB3 0.00 0.12 0.06 -0.04 2.02 2.16 3i1cA1 PRO 135 HG2 0.06 0.00 -0.02 -0.04 2.03 2.03 3i1cA1 PRO 135 HG3 0.09 0.12 0.02 -0.04 2.03 2.23 3i1cA1 PRO 135 HD2 0.06 0.14 0.15 -0.04 3.68 3.98 3i1cA1 PRO 135 HD3 0.08 0.11 -0.11 -0.04 3.65 3.68 3i1cA1 ALA 136 H 0.05 0.29 -0.06 -0.55 8.40 8.14 3i1cA1 ALA 136 HA -0.05 0.07 0.82 -0.75 4.34 4.43 3i1cA1 ALA 136 HB3 0.06 -0.02 0.17 -0.04 1.41 1.59 3i1cA1 GLY 137 H 0.03 0.40 0.24 -0.55 8.43 8.54 3i1cA1 GLY 137 HA2 0.18 0.12 0.59 -0.51 4.01 4.38 3i1cA1 GLY 137 HA3 -0.03 -0.05 0.41 -0.51 4.01 3.82 3i1cA1 GLU 138 H -0.05 0.03 0.12 -0.55 8.60 8.15 3i1cA1 GLU 138 HA 0.01 0.19 0.41 -0.75 4.29 4.15 3i1cA1 GLU 138 HB2 -0.04 -0.08 0.09 -0.04 2.09 2.02 3i1cA1 GLU 138 HB3 -0.03 0.12 0.04 -0.04 1.99 2.09 3i1cA1 GLU 138 HG2 -0.01 0.08 -0.05 -0.04 2.34 2.32 3i1cA1 GLU 138 HG3 -0.04 -0.08 0.05 -0.04 2.34 2.22 3i1cA1 VAL 139 H -0.01 0.53 0.18 -0.55 8.24 8.39 3i1cA1 VAL 139 HA 0.02 0.04 0.40 -0.75 4.13 3.83 3i1cA1 VAL 139 HB -0.03 0.13 0.03 -0.04 2.12 2.20 3i1cA1 VAL 139 HG13 -0.03 -0.04 -0.61 -0.04 0.97 0.25 3i1cA1 VAL 139 HG23 -0.04 0.07 -0.03 -0.04 0.95 0.90 3i1cA1 ALA 140 H -0.03 0.59 0.29 -0.55 8.40 8.69 3i1cA1 ALA 140 HA -0.19 0.09 0.46 -0.75 4.34 3.94 3i1cA1 ALA 140 HB3 -0.25 -0.01 0.10 -0.04 1.41 1.21 3i1cA1 PRO 141 HA -0.89 0.06 0.31 -0.51 4.44 3.41 3i1cA1 PRO 141 HB2 -0.20 -0.01 0.12 -0.04 2.28 2.15 3i1cA1 PRO 141 HB3 -0.79 0.04 0.10 -0.04 2.02 1.33 3i1cA1 PRO 141 HG2 -0.11 -0.01 0.01 -0.04 2.03 1.87 3i1cA1 PRO 141 HG3 -0.13 0.00 0.08 -0.04 2.03 1.94 3i1cA1 PRO 141 HD2 -0.13 0.06 0.04 -0.04 3.68 3.61 3i1cA1 PRO 141 HD3 -0.16 0.13 0.52 -0.04 3.65 4.10 3i1cA1 ALA 142 H -0.12 0.42 0.09 -0.55 8.40 8.24 3i1cA1 ALA 142 HA -0.04 -0.02 0.50 -0.75 4.34 4.02 3i1cA1 ALA 142 HB3 -0.04 0.04 -0.04 -0.04 1.41 1.33 3i1cA1 ASP 143 H -0.01 0.03 0.14 -0.55 8.40 8.02 3i1cA1 ASP 143 HA 0.07 0.06 0.49 -0.75 4.63 4.49 3i1cA1 ASP 143 HB2 0.02 -0.01 0.13 -0.04 2.71 2.82 3i1cA1 ASP 143 HB3 0.00 -0.04 0.07 -0.04 2.70 2.68 3i1cA1 PHE 144 H 0.21 0.09 0.16 -0.55 8.34 8.25 3i1cA1 PHE 144 HA 0.02 0.13 0.42 -0.75 4.62 4.43 3i1cA1 PHE 144 HB2 0.02 0.05 0.11 -0.04 3.15 3.29 3i1cA1 PHE 144 HB3 0.02 -0.04 0.15 -0.04 3.06 3.15 3i1cA1 PHE 144 HD2 0.02 0.04 -0.07 -0.04 7.28 7.23 3i1cA1 PHE 144 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.26 3i1cA1 PHE 144 HZ 0.03 -0.03 -0.11 -0.04 7.32 7.17 3i1cA1 THR 145 H -0.37 0.24 0.31 -0.55 8.28 7.90 3i1cA1 THR 145 HA -0.24 0.16 0.79 -0.75 4.39 4.34 3i1cA1 THR 145 HB 0.03 -0.01 0.06 -0.04 4.32 4.36 3i1cA1 THR 145 HG23 -0.09 0.03 -0.16 -0.04 1.22 0.96 3i1cA1 ILE 146 H -0.09 0.22 0.21 -0.55 8.25 8.04 3i1cA1 ILE 146 HA -0.13 0.27 0.90 -0.75 4.18 4.47 3i1cA1 ILE 146 HB -0.20 0.07 -0.11 -0.04 1.89 1.61 3i1cA1 ILE 146 HG12 -0.07 -0.10 -0.19 -0.04 1.49 1.09 3i1cA1 ILE 146 HG13 -0.08 0.07 -0.07 -0.04 1.21 1.08 3i1cA1 ILE 146 HG23 -0.03 -0.02 0.01 -0.04 0.93 0.85 3i1cA1 ILE 146 HD13 0.05 0.02 -0.09 -0.04 0.88 0.82 3i1cA1 SER 147 H -0.35 0.77 0.26 -0.55 8.46 8.60 3i1cA1 SER 147 HA -0.71 0.06 0.62 -0.75 4.49 3.71 3i1cA1 SER 147 HB2 -0.71 0.08 0.52 -0.04 3.95 3.80 3i1cA1 SER 147 HB3 -1.97 0.04 0.14 -0.04 3.93 2.10 3i1cA1 LEU 148 H -0.10 0.36 -0.41 -0.55 8.37 7.67 3i1cA1 LEU 148 HA -0.06 0.13 0.43 -0.75 4.35 4.10 3i1cA1 LEU 148 HB2 -0.02 -0.01 0.06 -0.04 1.64 1.63 3i1cA1 LEU 148 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.62 3i1cA1 LEU 148 HG -0.04 -0.08 -0.10 -0.04 1.64 1.37 3i1cA1 LEU 148 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 3i1cA1 LEU 148 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.81 3i1cA1 GLN 149 H -0.03 0.00 -0.02 -0.55 8.47 7.88 3i1cA1 GLN 149 HA -0.00 0.26 0.89 -0.75 4.36 4.76 3i1cA1 GLN 149 HB2 0.03 -0.05 0.08 -0.04 2.15 2.18 3i1cA1 GLN 149 HB3 0.02 0.02 0.01 -0.04 2.02 2.02 3i1cA1 GLN 149 HG2 0.02 -0.06 -0.06 -0.04 2.40 2.25 3i1cA1 GLN 149 HG3 0.02 0.00 -0.01 -0.04 2.39 2.36 3i1cA1 GLN 149 HE21 0.02 0.04 -0.07 -0.04 6.97 6.92 3i1cA1 GLN 149 HE22 0.02 -0.05 -0.10 -0.04 7.69 7.51 3i1cA1 GLU 150 H 0.03 0.02 0.08 -0.55 8.60 8.19 3i1cA1 GLU 150 HA 0.02 0.26 0.92 -0.75 4.29 4.73 3i1cA1 GLU 150 HB2 0.12 0.02 -0.02 -0.04 2.09 2.17 3i1cA1 GLU 150 HB3 0.07 0.04 -0.04 -0.04 1.99 2.03 3i1cA1 GLU 150 HG2 0.21 -0.06 0.05 -0.04 2.34 2.49 3i1cA1 GLU 150 HG3 0.53 -0.02 -0.08 -0.04 2.34 2.73 3i1cA1 LYS 151 H 0.01 0.17 0.02 -0.55 8.42 8.07 3i1cA1 LYS 151 HA -0.11 0.22 0.20 -0.75 4.32 3.88 3i1cA1 LYS 151 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.89 3i1cA1 LYS 151 HB3 -0.08 -0.00 -0.38 -0.04 1.79 1.28 3i1cA1 LYS 151 HG2 -0.08 -0.02 -0.33 -0.04 1.46 0.99 3i1cA1 LYS 151 HG3 -0.04 -0.01 -0.08 -0.04 1.46 1.28 3i1cA1 LYS 151 HD2 -0.08 -0.04 -0.02 -0.04 1.69 1.52 3i1cA1 LYS 151 HD3 -0.16 0.21 -0.07 -0.04 1.68 1.62 3i1cA1 LYS 151 HE2 -0.08 -0.03 -0.06 -0.04 2.99 2.78 3i1cA1 LYS 151 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.88 3i1cA1 PHE 152 H -0.44 0.33 0.37 -0.55 8.34 8.04 3i1cA1 PHE 152 HA -0.01 0.11 0.79 -0.75 4.62 4.76 3i1cA1 PHE 152 HB2 -0.01 -0.01 0.16 -0.04 3.15 3.24 3i1cA1 PHE 152 HB3 -0.02 -0.01 -0.10 -0.04 3.06 2.89 3i1cA1 PHE 152 HD2 -0.02 0.00 -0.22 -0.04 7.28 7.00 3i1cA1 PHE 152 HE2 -0.06 -0.02 -0.28 -0.04 7.38 6.98 3i1cA1 PHE 152 HZ -0.10 -0.09 -0.46 -0.04 7.32 6.63 3i1cA1 GLY 153 H -0.18 0.43 0.34 -0.55 8.43 8.48 3i1cA1 GLY 153 HA2 -0.04 0.35 0.73 -0.51 4.01 4.55 3i1cA1 GLY 153 HA3 -0.06 -0.05 0.40 -0.51 4.01 3.80 3i1cA1 SER 154 H 0.01 0.64 0.36 -0.55 8.46 8.93 3i1cA1 SER 154 HA -0.06 0.11 1.00 -0.75 4.49 4.78 3i1cA1 SER 154 HB2 -0.11 -0.01 0.06 -0.04 3.95 3.85 3i1cA1 SER 154 HB3 -0.36 0.05 0.15 -0.04 3.93 3.74 3i1cA1 ILE 155 H -0.23 0.80 0.33 -0.55 8.25 8.60 3i1cA1 ILE 155 HA -0.12 0.28 1.07 -0.75 4.18 4.65 3i1cA1 ILE 155 HB -0.19 -0.16 0.05 -0.04 1.89 1.55 3i1cA1 ILE 155 HG12 -0.36 -0.03 -0.31 -0.04 1.49 0.76 3i1cA1 ILE 155 HG13 -0.35 0.02 -0.19 -0.04 1.21 0.65 3i1cA1 ILE 155 HG23 -0.08 0.02 -0.11 -0.04 0.93 0.72 3i1cA1 ILE 155 HD13 -0.77 0.05 -0.28 -0.04 0.88 -0.16 3i1cA1 TYR 156 H 0.12 0.92 0.39 -0.55 8.29 9.17 3i1cA1 TYR 156 HA -0.02 0.16 1.12 -0.75 4.56 5.06 3i1cA1 TYR 156 HB2 -0.02 0.01 -0.03 -0.04 3.06 2.98 3i1cA1 TYR 156 HB3 -0.02 -0.04 -0.12 -0.04 2.98 2.75 3i1cA1 TYR 156 HD2 -0.01 -0.00 -0.40 -0.04 7.15 6.70 3i1cA1 TYR 156 HE2 -0.00 0.02 -0.15 -0.04 6.85 6.68 3i1cA1 CYS 157 H 0.04 0.78 0.32 -0.55 8.50 9.10 3i1cA1 CYS 157 HA -0.34 0.28 0.80 -0.75 4.58 4.57 3i1cA1 CYS 157 HB2 -0.61 0.03 -0.03 -0.04 2.97 2.31 3i1cA1 CYS 157 HB3 -0.35 0.02 0.18 -0.04 2.97 2.78 3i1cA1 PHE 158 H -0.11 0.71 0.20 -0.55 8.34 8.58 3i1cA1 PHE 158 HA -0.13 0.25 0.90 -0.75 4.62 4.89 3i1cA1 PHE 158 HB2 -0.10 -0.04 0.02 -0.04 3.15 2.99 3i1cA1 PHE 158 HB3 -0.19 -0.03 0.19 -0.04 3.06 2.99 3i1cA1 PHE 158 HD2 -0.06 -0.05 -0.21 -0.04 7.28 6.93 3i1cA1 PHE 158 HE2 0.17 0.07 -0.18 -0.04 7.38 7.40 3i1cA1 PHE 158 HZ 0.09 0.03 -0.08 -0.04 7.32 7.32 3i1cA1 THR 159 H -0.36 0.59 0.21 -0.55 8.28 8.18 3i1cA1 THR 159 HA -0.37 0.03 0.33 -0.75 4.39 3.63 3i1cA1 THR 159 HB -0.21 -0.08 0.11 -0.04 4.32 4.09 3i1cA1 THR 159 HG23 -0.23 0.06 -0.09 -0.04 1.22 0.92 3i1cA1 THR 160 H -0.20 0.12 0.09 -0.55 8.28 7.74 3i1cA1 THR 160 HA -0.18 0.19 0.39 -0.75 4.39 4.04 3i1cA1 THR 160 HB -0.07 0.07 0.05 -0.04 4.32 4.33 3i1cA1 THR 160 HG23 -0.07 0.04 -0.07 -0.04 1.22 1.08 3i1cA1 ASP 161 H -0.17 -0.00 -0.23 -0.55 8.40 7.45 3i1cA1 ASP 161 HA -0.08 0.24 0.69 -0.75 4.63 4.73 3i1cA1 ASP 161 HB2 -0.05 0.06 0.13 -0.04 2.71 2.81 3i1cA1 ASP 161 HB3 -0.06 0.01 0.02 -0.04 2.70 2.63 3i1cA1 GLY 162 H -0.40 0.37 -0.62 -0.55 8.43 7.24 3i1cA1 GLY 162 HA2 -0.53 0.07 0.15 -0.51 4.01 3.19 3i1cA1 GLY 162 HA3 -0.04 0.09 0.24 -0.51 4.01 3.79 3i1cA1 GLN 163 H -0.26 -0.04 -0.18 -0.55 8.47 7.44 3i1cA1 GLN 163 HA 0.02 0.24 0.87 -0.75 4.36 4.73 3i1cA1 GLN 163 HB2 -0.10 -0.12 0.04 -0.04 2.15 1.92 3i1cA1 GLN 163 HB3 -0.03 0.02 -0.10 -0.04 2.02 1.86 3i1cA1 GLN 163 HG2 -0.01 0.08 -0.06 -0.04 2.40 2.37 3i1cA1 GLN 163 HG3 -0.05 0.05 -0.21 -0.04 2.39 2.15 3i1cA1 GLN 163 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 3i1cA1 GLN 163 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.67 3i1cA1 MET 164 H 0.11 0.27 0.10 -0.55 8.47 8.40 3i1cA1 MET 164 HA 0.18 0.14 0.78 -0.75 4.52 4.86 3i1cA1 MET 164 HB2 0.13 0.06 -0.00 -0.04 2.15 2.30 3i1cA1 MET 164 HB3 0.06 0.05 0.20 -0.04 2.03 2.29 3i1cA1 MET 164 HG2 -0.14 0.05 -0.12 -0.04 2.63 2.38 3i1cA1 MET 164 HG3 0.02 -0.09 -0.26 -0.04 2.56 2.19 3i1cA1 MET 164 HE3 -0.23 0.01 -0.09 -0.04 2.10 1.74 3i1cA1 ILE 165 H 0.05 0.68 0.22 -0.55 8.25 8.65 3i1cA1 ILE 165 HA 0.07 -0.00 0.96 -0.75 4.18 4.45 3i1cA1 ILE 165 HB -0.05 0.02 0.14 -0.04 1.89 1.96 3i1cA1 ILE 165 HG12 -0.00 0.01 -0.13 -0.04 1.49 1.32 3i1cA1 ILE 165 HG13 -0.01 -0.13 -0.49 -0.04 1.21 0.54 3i1cA1 ILE 165 HG23 -0.01 0.03 -0.15 -0.04 0.93 0.76 3i1cA1 ILE 165 HD13 -0.06 0.01 -0.06 -0.04 0.88 0.73 3i1cA1 GLN 166 H 0.06 0.07 0.17 -0.55 8.47 8.23 3i1cA1 GLN 166 HA -0.35 0.15 0.83 -0.75 4.36 4.23 3i1cA1 GLN 166 HB2 -0.14 -0.05 0.09 -0.04 2.15 2.00 3i1cA1 GLN 166 HB3 -0.08 -0.03 0.14 -0.04 2.02 2.00 3i1cA1 GLN 166 HG2 -0.23 0.01 -0.20 -0.04 2.40 1.94 3i1cA1 GLN 166 HG3 -0.69 0.07 0.03 -0.04 2.39 1.75 3i1cA1 GLN 166 HE21 -0.01 0.03 -0.06 -0.04 6.97 6.89 3i1cA1 GLN 166 HE22 -0.20 -0.02 -0.06 -0.04 7.69 7.37 3i1cA1 VAL 167 H -0.16 0.57 0.37 -0.55 8.24 8.46 3i1cA1 VAL 167 HA -0.04 0.19 0.75 -0.75 4.13 4.27 3i1cA1 VAL 167 HB -0.03 -0.02 -0.08 -0.04 2.12 1.96 3i1cA1 VAL 167 HG13 0.07 0.03 -0.15 -0.04 0.97 0.87 3i1cA1 VAL 167 HG23 0.05 -0.01 -0.26 -0.04 0.95 0.68 3i1cA1 ASP 168 H -0.16 0.33 0.27 -0.55 8.40 8.29 3i1cA1 ASP 168 HA -0.03 0.13 0.36 -0.75 4.63 4.34 3i1cA1 ASP 168 HB2 -0.09 0.04 -0.21 -0.04 2.71 2.40 3i1cA1 ASP 168 HB3 0.06 -0.04 -0.08 -0.04 2.70 2.60 3i1cA1 THR 169 H 0.03 0.24 0.11 -0.55 8.28 8.12 3i1cA1 THR 169 HA 0.04 0.16 0.69 -0.75 4.39 4.53 3i1cA1 THR 169 HB -0.04 0.01 -0.15 -0.04 4.32 4.09 3i1cA1 THR 169 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 3i1cA1 ALA 170 H 0.04 0.16 -0.01 -0.55 8.40 8.05 3i1cA1 ALA 170 HA -0.01 0.20 0.16 -0.75 4.34 3.93 3i1cA1 ALA 170 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 3i1cA1 PHE 171 H 0.13 0.53 -0.07 -0.55 8.34 8.37 3i1cA1 PHE 171 HA -0.19 0.19 0.75 -0.75 4.62 4.61 3i1cA1 PHE 171 HB2 -0.11 0.10 -0.28 -0.04 3.15 2.82 3i1cA1 PHE 171 HB3 -0.11 -0.02 -0.29 -0.04 3.06 2.60 3i1cA1 PHE 171 HD2 -0.12 0.01 -0.36 -0.04 7.28 6.77 3i1cA1 PHE 171 HE2 -0.11 -0.01 -0.22 -0.04 7.38 7.01 3i1cA1 PHE 171 HZ -0.16 -0.02 -0.18 -0.04 7.32 6.92 3i1cA1 GLN 172 H -0.05 0.20 -0.04 -0.55 8.47 8.04 3i1cA1 GLN 172 HA -0.10 0.19 0.77 -0.75 4.36 4.46 3i1cA1 GLN 172 HB2 -0.05 -0.05 -0.08 -0.04 2.15 1.93 3i1cA1 GLN 172 HB3 -0.00 -0.06 0.11 -0.04 2.02 2.03 3i1cA1 GLN 172 HG2 -0.03 0.08 -0.19 -0.04 2.40 2.21 3i1cA1 GLN 172 HG3 -0.06 -0.05 -0.49 -0.04 2.39 1.75 3i1cA1 GLN 172 HE21 0.00 -0.07 0.01 -0.04 6.97 6.87 3i1cA1 GLN 172 HE22 -0.01 0.46 0.08 -0.04 7.69 8.19 3i1cA1 ALA 173 H -0.14 0.18 0.10 -0.55 8.40 7.99 3i1cA1 ALA 173 HA -0.07 -0.02 0.32 -0.75 4.34 3.82 3i1cA1 ALA 173 HB3 -0.03 0.00 -0.10 -0.04 1.41 1.24 3i1cA1 PRO 174 HA 0.05 0.24 0.63 -0.51 4.44 4.86 3i1cA1 PRO 174 HB2 -0.18 0.04 -0.11 -0.04 2.28 1.99 3i1cA1 PRO 174 HB3 -0.42 0.01 -0.11 -0.04 2.02 1.46 3i1cA1 PRO 174 HG2 -0.04 -0.06 -0.23 -0.04 2.03 1.65 3i1cA1 PRO 174 HG3 -0.13 0.05 -0.28 -0.04 2.03 1.63 3i1cA1 PRO 174 HD2 -0.04 0.02 0.15 -0.04 3.68 3.76 3i1cA1 PRO 174 HD3 0.07 0.03 -0.27 -0.04 3.65 3.44 3i1cA1 ALA 175 H -0.03 0.72 0.16 -0.55 8.40 8.69 3i1cA1 ALA 175 HA 0.08 0.11 0.83 -0.75 4.34 4.61 3i1cA1 ALA 175 HB3 -0.15 -0.01 0.08 -0.04 1.41 1.29 3i1cA1 GLY 176 H -0.50 0.24 0.06 -0.55 8.43 7.69 3i1cA1 GLY 176 HA2 -0.69 -0.09 0.36 -0.51 4.01 3.09 3i1cA1 GLY 176 HA3 -0.37 0.30 0.40 -0.51 4.01 3.83 3i1cA1 ILE 177 H -0.06 0.22 0.24 -0.55 8.25 8.09 3i1cA1 ILE 177 HA -0.10 0.34 0.92 -0.75 4.18 4.58 3i1cA1 ILE 177 HB -0.02 0.07 -0.20 -0.04 1.89 1.69 3i1cA1 ILE 177 HG12 -0.00 -0.07 -0.22 -0.04 1.49 1.16 3i1cA1 ILE 177 HG13 -0.08 0.21 0.01 -0.04 1.21 1.31 3i1cA1 ILE 177 HG23 0.08 -0.01 -0.27 -0.04 0.93 0.69 3i1cA1 ILE 177 HD13 0.03 -0.02 -0.35 -0.04 0.88 0.50 3i1cA1 ALA 178 H -0.13 0.64 0.30 -0.55 8.40 8.66 3i1cA1 ALA 178 HA 0.03 0.10 0.65 -0.75 4.34 4.36 3i1cA1 ALA 178 HB3 -0.12 0.03 -0.13 -0.04 1.41 1.14 3i1cA1 VAL 179 H 0.09 0.21 0.16 -0.55 8.24 8.16 3i1cA1 VAL 179 HA -0.24 0.29 1.13 -0.75 4.13 4.54 3i1cA1 VAL 179 HB -0.19 0.04 0.14 -0.04 2.12 2.07 3i1cA1 VAL 179 HG13 -0.60 -0.02 -0.15 -0.04 0.97 0.16 3i1cA1 VAL 179 HG23 -0.13 -0.02 -0.22 -0.04 0.95 0.54 3i1cA1 ARG 180 H -0.26 0.66 0.33 -0.55 8.46 8.63 3i1cA1 ARG 180 HA -0.76 0.12 0.86 -0.75 4.34 3.81 3i1cA1 ARG 180 HB2 -0.24 0.06 0.07 -0.04 1.90 1.74 3i1cA1 ARG 180 HB3 -0.16 -0.09 0.24 -0.04 1.80 1.75 3i1cA1 ARG 180 HG2 0.13 -0.11 -0.18 -0.04 1.67 1.47 3i1cA1 ARG 180 HG3 -0.19 0.09 -0.05 -0.04 1.67 1.48 3i1cA1 ARG 180 HD2 0.11 -0.03 0.01 -0.04 3.22 3.27 3i1cA1 ARG 180 HD3 0.11 0.05 0.06 -0.04 3.22 3.41 3i1cA1 HIS 181 H -0.20 0.22 0.18 -0.55 8.41 8.07 3i1cA1 HIS 181 HA 0.00 0.11 0.89 -0.75 4.63 4.88 3i1cA1 HIS 181 HB2 -0.00 0.01 0.04 -0.04 3.26 3.27 3i1cA1 HIS 181 HB3 0.11 0.05 -0.17 -0.04 3.20 3.15 3i1cA1 HIS 181 HD2 0.03 0.09 -0.38 -0.04 6.97 6.67 3i1cA1 HIS 181 HE1 -0.49 0.12 0.10 -0.04 7.75 7.44 3i1cA1 MET 182 H 0.12 0.60 0.18 -0.55 8.47 8.83 3i1cA1 MET 182 HA -0.02 0.15 0.60 -0.75 4.52 4.49 3i1cA1 MET 182 HB2 0.03 -0.05 0.12 -0.04 2.15 2.21 3i1cA1 MET 182 HB3 -0.04 -0.11 0.15 -0.04 2.03 1.98 3i1cA1 MET 182 HG2 -0.32 0.03 0.03 -0.04 2.63 2.33 3i1cA1 MET 182 HG3 -0.08 0.07 0.00 -0.04 2.56 2.51 3i1cA1 MET 182 HE3 -0.13 -0.01 0.02 -0.04 2.10 1.94 3i1cA1 ASN 183 H -0.01 0.16 0.15 -0.55 8.53 8.29 3i1cA1 ASN 183 HA 0.03 0.16 0.36 -0.75 4.76 4.56 3i1cA1 ASN 183 HB2 0.00 -0.04 0.12 -0.04 2.88 2.92 3i1cA1 ASN 183 HB3 0.01 0.04 0.05 -0.04 2.79 2.85 3i1cA1 ASN 183 HD21 0.01 0.03 0.03 -0.04 7.03 7.05 3i1cA1 ASN 183 HD22 0.00 -0.01 0.03 -0.04 7.74 7.73 3i1cA1 ASP 184 H 0.03 0.01 -0.21 -0.55 8.40 7.68 3i1cA1 ASP 184 HA 0.03 0.17 0.57 -0.75 4.63 4.64 3i1cA1 ASP 184 HB2 0.03 0.06 0.10 -0.04 2.71 2.86 3i1cA1 ASP 184 HB3 0.02 0.01 0.06 -0.04 2.70 2.74 3i1cA1 GLY 185 H 0.09 0.38 -0.50 -0.55 8.43 7.86 3i1cA1 GLY 185 HA2 0.19 0.06 0.18 -0.51 4.01 3.94 3i1cA1 GLY 185 HA3 0.07 0.17 0.59 -0.51 4.01 4.34 3i1cA1 ARG 186 H 0.12 -0.05 -0.20 -0.55 8.46 7.77 3i1cA1 ARG 186 HA 0.17 0.16 0.49 -0.75 4.34 4.40 3i1cA1 ARG 186 HB2 0.08 -0.00 -0.01 -0.04 1.90 1.93 3i1cA1 ARG 186 HB3 0.09 -0.11 0.03 -0.04 1.80 1.76 3i1cA1 ARG 186 HG2 0.11 0.23 -0.10 -0.04 1.67 1.88 3i1cA1 ARG 186 HG3 0.09 -0.01 0.00 -0.04 1.67 1.71 3i1cA1 ARG 186 HD2 0.08 -0.06 -0.06 -0.04 3.22 3.13 3i1cA1 ARG 186 HD3 0.08 0.09 -0.02 -0.04 3.22 3.33 3i1cA1 PRO 187 HA -0.11 0.03 0.52 -0.51 4.44 4.38 3i1cA1 PRO 187 HB2 0.08 0.08 0.01 -0.04 2.28 2.40 3i1cA1 PRO 187 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 3i1cA1 PRO 187 HG2 0.19 -0.00 0.06 -0.04 2.03 2.23 3i1cA1 PRO 187 HG3 0.29 -0.15 0.13 -0.04 2.03 2.26 3i1cA1 PRO 187 HD2 0.15 0.13 0.18 -0.04 3.68 4.11 3i1cA1 PRO 187 HD3 0.24 0.25 0.27 -0.04 3.65 4.37 3i1cA1 TYR 188 H -0.08 0.51 0.40 -0.55 8.29 8.56 3i1cA1 TYR 188 HA -0.04 0.22 0.97 -0.75 4.56 4.95 3i1cA1 TYR 188 HB2 -0.02 -0.07 -0.03 -0.04 3.06 2.90 3i1cA1 TYR 188 HB3 -0.08 0.12 0.10 -0.04 2.98 3.07 3i1cA1 TYR 188 HD2 -0.01 0.03 -0.02 -0.04 7.15 7.10 3i1cA1 TYR 188 HE2 0.04 0.01 -0.05 -0.04 6.85 6.81 3i1cA1 GLN 189 H -0.18 0.44 0.39 -0.55 8.47 8.56 3i1cA1 GLN 189 HA -0.37 0.38 1.22 -0.75 4.36 4.84 3i1cA1 GLN 189 HB2 -0.23 -0.07 0.12 -0.04 2.15 1.94 3i1cA1 GLN 189 HB3 -0.33 0.01 -0.05 -0.04 2.02 1.61 3i1cA1 GLN 189 HG2 -0.45 0.15 -0.02 -0.04 2.40 2.05 3i1cA1 GLN 189 HG3 -1.16 -0.08 -0.23 -0.04 2.39 0.87 3i1cA1 GLN 189 HE21 0.21 0.04 -0.08 -0.04 6.97 7.11 3i1cA1 GLN 189 HE22 -0.12 0.00 -0.11 -0.04 7.69 7.42 3i1cA1 LEU 190 H -0.27 0.53 0.24 -0.55 8.37 8.32 3i1cA1 LEU 190 HA -0.39 0.19 1.01 -0.75 4.35 4.41 3i1cA1 LEU 190 HB2 -0.81 -0.04 -0.06 -0.04 1.64 0.68 3i1cA1 LEU 190 HB3 -0.26 -0.05 0.08 -0.04 1.64 1.36 3i1cA1 LEU 190 HG -0.22 0.07 -0.38 -0.04 1.64 1.07 3i1cA1 LEU 190 HD13 -0.68 0.02 -0.12 -0.04 0.93 0.10 3i1cA1 LEU 190 HD23 -0.60 -0.01 -0.18 -0.04 0.89 0.05 3i1cA1 ILE 191 H -0.27 0.71 0.29 -0.55 8.25 8.43 3i1cA1 ILE 191 HA -0.36 0.29 0.94 -0.75 4.18 4.30 3i1cA1 ILE 191 HB -0.43 -0.09 0.01 -0.04 1.89 1.34 3i1cA1 ILE 191 HG12 -0.36 -0.01 -0.13 -0.04 1.49 0.95 3i1cA1 ILE 191 HG13 -0.77 0.01 -0.16 -0.04 1.21 0.24 3i1cA1 ILE 191 HG23 -0.78 0.00 -0.22 -0.04 0.93 -0.11 3i1cA1 ILE 191 HD13 -1.40 0.01 -0.25 -0.04 0.88 -0.80 3i1cA1 VAL 192 H -0.05 0.92 0.33 -0.55 8.24 8.89 3i1cA1 VAL 192 HA -0.08 0.24 1.00 -0.75 4.13 4.53 3i1cA1 VAL 192 HB 0.17 -0.04 -0.01 -0.04 2.12 2.20 3i1cA1 VAL 192 HG13 -0.27 0.01 -0.27 -0.04 0.97 0.41 3i1cA1 VAL 192 HG23 -0.00 -0.01 -0.33 -0.04 0.95 0.56 3i1cA1 ALA 193 H -0.08 0.84 0.15 -0.55 8.40 8.77 3i1cA1 ALA 193 HA 0.05 0.08 0.74 -0.75 4.34 4.45 3i1cA1 ALA 193 HB3 -0.07 -0.03 -0.02 -0.04 1.41 1.25 3i1cA1 GLU 194 H 0.21 0.74 0.35 -0.55 8.60 9.35 3i1cA1 GLU 194 HA 0.19 0.13 0.77 -0.75 4.29 4.63 3i1cA1 GLU 194 HB2 0.54 -0.02 -0.05 -0.04 2.09 2.52 3i1cA1 GLU 194 HB3 0.36 -0.04 0.13 -0.04 1.99 2.40 3i1cA1 GLU 194 HG2 0.15 0.16 -0.09 -0.04 2.34 2.52 3i1cA1 GLU 194 HG3 0.28 -0.07 -0.17 -0.04 2.34 2.34 3i1cA1 GLN 195 H 0.07 0.57 0.15 -0.55 8.47 8.72 3i1cA1 GLN 195 HA 0.07 -0.06 0.20 -0.75 4.36 3.81 3i1cA1 GLN 195 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 3i1cA1 GLN 195 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 3i1cA1 GLN 195 HG2 0.05 -0.02 -0.42 -0.04 2.40 1.96 3i1cA1 GLN 195 HG3 0.07 0.06 -0.33 -0.04 2.39 2.15 3i1cA1 GLN 195 HE21 -0.02 -0.10 -0.03 -0.04 6.97 6.78 3i1cA1 GLN 195 HE22 0.02 0.35 -0.08 -0.04 7.69 7.93 3i1cA1 PRO 196 HA 0.03 0.25 0.46 -0.51 4.44 4.67 3i1cA1 PRO 196 HB2 0.02 0.02 0.02 -0.04 2.28 2.31 3i1cA1 PRO 196 HB3 0.02 -0.04 0.14 -0.04 2.02 2.11 3i1cA1 PRO 196 HG2 0.03 -0.03 0.04 -0.04 2.03 2.03 3i1cA1 PRO 196 HG3 0.00 0.08 0.04 -0.04 2.03 2.10 3i1cA1 PRO 196 HD2 0.05 0.27 0.19 -0.04 3.68 4.15 3i1cA1 PRO 196 HD3 0.02 0.03 0.18 -0.04 3.65 3.83 3i1cA1 THR 197 H 0.07 0.12 -0.31 -0.55 8.28 7.62 3i1cA1 THR 197 HA 0.05 0.11 0.49 -0.75 4.39 4.28 3i1cA1 THR 197 HB 0.11 -0.02 0.10 -0.04 4.32 4.47 3i1cA1 THR 197 HG23 0.07 -0.00 -0.01 -0.04 1.22 1.23 3i1cA1 LYS 198 H 0.06 0.36 -0.36 -0.55 8.42 7.93 3i1cA1 LYS 198 HA 0.06 -0.00 0.38 -0.75 4.32 4.00 3i1cA1 LYS 198 HB2 0.03 0.06 0.05 -0.04 1.87 1.98 3i1cA1 LYS 198 HB3 0.05 0.16 0.30 -0.04 1.79 2.25 3i1cA1 LYS 198 HG2 -0.01 0.11 -0.14 -0.04 1.46 1.37 3i1cA1 LYS 198 HG3 -0.04 0.05 0.00 -0.04 1.46 1.43 3i1cA1 LYS 198 HD2 -0.01 -0.05 -0.10 -0.04 1.69 1.48 3i1cA1 LYS 198 HD3 0.00 0.02 0.13 -0.04 1.68 1.80 3i1cA1 LYS 198 HE2 -0.39 0.05 -0.28 -0.04 2.99 2.33 3i1cA1 LYS 198 HE3 -0.63 -0.16 -0.34 -0.04 2.99 1.81 3i1cA1 LYS 199 H 0.07 0.36 0.01 -0.55 8.42 8.31 3i1cA1 LYS 199 HA -0.14 0.19 1.08 -0.75 4.32 4.69 3i1cA1 LYS 199 HB2 -0.01 -0.07 -0.07 -0.04 1.87 1.69 3i1cA1 LYS 199 HB3 -0.57 -0.03 -0.02 -0.04 1.79 1.13 3i1cA1 LYS 199 HG2 -0.32 0.01 0.08 -0.04 1.46 1.18 3i1cA1 LYS 199 HG3 -0.02 0.21 -0.35 -0.04 1.46 1.26 3i1cA1 LYS 199 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 3i1cA1 LYS 199 HD3 -0.37 -0.09 -0.03 -0.04 1.68 1.16 3i1cA1 LYS 199 HE2 -0.00 -0.08 -0.00 -0.04 2.99 2.87 3i1cA1 LYS 199 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.97 3i1cA1 LEU 200 H -0.26 0.73 0.31 -0.55 8.37 8.60 3i1cA1 LEU 200 HA 0.02 0.18 0.95 -0.75 4.35 4.75 3i1cA1 LEU 200 HB2 0.04 -0.17 0.08 -0.04 1.64 1.54 3i1cA1 LEU 200 HB3 -0.04 0.04 -0.10 -0.04 1.64 1.50 3i1cA1 LEU 200 HG -0.14 0.01 -0.34 -0.04 1.64 1.13 3i1cA1 LEU 200 HD13 -0.51 -0.00 -0.22 -0.04 0.93 0.15 3i1cA1 LEU 200 HD23 -0.06 0.02 -0.20 -0.04 0.89 0.61 3i1cA1 TRP 201 H 0.26 0.88 0.33 -0.55 7.97 8.89 3i1cA1 TRP 201 HA -0.05 0.16 1.11 -0.75 4.62 5.08 3i1cA1 TRP 201 HB2 0.11 0.02 0.06 -0.04 3.23 3.38 3i1cA1 TRP 201 HB3 -0.15 0.03 0.02 -0.04 3.23 3.09 3i1cA1 TRP 201 HD1 0.10 0.06 -0.18 -0.04 7.22 7.16 3i1cA1 TRP 201 HE1 -0.08 0.01 -0.11 -0.04 10.20 9.97 3i1cA1 TRP 201 HE3 -0.17 0.07 -0.28 -0.04 7.59 7.16 3i1cA1 TRP 201 HZ2 -0.12 0.02 -0.06 -0.04 7.44 7.24 3i1cA1 TRP 201 HZ3 -0.11 -0.00 -0.18 -0.04 7.13 6.80 3i1cA1 TRP 201 HH2 -0.10 -0.00 -0.05 -0.04 7.19 6.99 3i1cA1 SER 202 H 0.04 0.68 0.38 -0.55 8.46 9.01 3i1cA1 SER 202 HA -0.18 0.39 1.12 -0.75 4.49 5.07 3i1cA1 SER 202 HB2 -0.24 -0.00 -0.01 -0.04 3.95 3.66 3i1cA1 SER 202 HB3 -0.25 -0.07 -0.17 -0.04 3.93 3.40 3i1cA1 TYR 203 H -0.07 0.40 0.33 -0.55 8.29 8.40 3i1cA1 TYR 203 HA -0.06 0.31 0.70 -0.75 4.56 4.75 3i1cA1 TYR 203 HB2 -0.26 -0.13 -0.02 -0.04 3.06 2.61 3i1cA1 TYR 203 HB3 -0.14 0.02 -0.02 -0.04 2.98 2.80 3i1cA1 TYR 203 HD2 -0.09 0.05 -0.23 -0.04 7.15 6.84 3i1cA1 TYR 203 HE2 0.00 -0.00 -0.18 -0.04 6.85 6.63 3i1cA1 ASP 204 H 0.01 0.71 0.23 -0.55 8.40 8.81 3i1cA1 ASP 204 HA -0.24 0.30 1.02 -0.75 4.63 4.95 3i1cA1 ASP 204 HB2 -0.02 -0.11 0.04 -0.04 2.71 2.57 3i1cA1 ASP 204 HB3 -0.06 0.06 -0.03 -0.04 2.70 2.63 3i1cA1 ILE 205 H -0.18 0.62 0.07 -0.55 8.25 8.21 3i1cA1 ILE 205 HA -0.11 0.14 0.77 -0.75 4.18 4.23 3i1cA1 ILE 205 HB -0.10 0.07 -0.26 -0.04 1.89 1.57 3i1cA1 ILE 205 HG12 -0.75 -0.00 -0.20 -0.04 1.49 0.50 3i1cA1 ILE 205 HG13 -0.38 -0.03 -0.35 -0.04 1.21 0.40 3i1cA1 ILE 205 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.83 3i1cA1 ILE 205 HD13 -0.47 -0.03 -0.33 -0.04 0.88 0.01 3i1cA1 LYS 206 H 0.04 0.69 0.32 -0.55 8.42 8.92 3i1cA1 LYS 206 HA 0.05 0.16 0.71 -0.75 4.32 4.48 3i1cA1 LYS 206 HB2 0.05 -0.02 -0.07 -0.04 1.87 1.79 3i1cA1 LYS 206 HB3 0.04 -0.03 0.04 -0.04 1.79 1.80 3i1cA1 LYS 206 HG2 0.02 0.07 -0.24 -0.04 1.46 1.27 3i1cA1 LYS 206 HG3 0.03 -0.04 -0.16 -0.04 1.46 1.25 3i1cA1 LYS 206 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.55 3i1cA1 LYS 206 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 3i1cA1 LYS 206 HE2 0.04 0.12 -0.17 -0.04 2.99 2.94 3i1cA1 LYS 206 HE3 0.03 -0.02 -0.24 -0.04 2.99 2.71 3i1cA1 GLY 207 H 0.12 0.27 0.12 -0.55 8.43 8.40 3i1cA1 GLY 207 HA2 0.10 0.06 0.24 -0.51 4.01 3.89 3i1cA1 GLY 207 HA3 0.07 0.15 0.45 -0.51 4.01 4.16 3i1cA1 PRO 208 HA -0.04 -0.03 0.50 -0.51 4.44 4.35 3i1cA1 PRO 208 HB2 -0.06 0.07 0.08 -0.04 2.28 2.33 3i1cA1 PRO 208 HB3 -0.10 -0.09 0.08 -0.04 2.02 1.87 3i1cA1 PRO 208 HG2 -0.02 0.08 0.08 -0.04 2.03 2.13 3i1cA1 PRO 208 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 3i1cA1 PRO 208 HD2 0.02 0.16 0.16 -0.04 3.68 3.98 3i1cA1 PRO 208 HD3 0.05 0.16 0.20 -0.04 3.65 4.01 3i1cA1 ALA 209 H -0.36 0.10 0.13 -0.55 8.40 7.72 3i1cA1 ALA 209 HA -0.16 0.00 0.23 -0.75 4.34 3.66 3i1cA1 ALA 209 HB3 -0.12 0.05 0.02 -0.04 1.41 1.32 3i1cA1 LYS 210 H 0.31 0.33 -0.49 -0.55 8.42 8.02 3i1cA1 LYS 210 HA 0.08 0.22 0.86 -0.75 4.32 4.73 3i1cA1 ILE 211 H 0.03 0.32 0.05 -0.55 8.25 8.10 3i1cA1 ILE 211 HA -0.04 0.32 1.04 -0.75 4.18 4.75 3i1cA1 ILE 211 HB -0.25 0.04 -0.11 -0.04 1.89 1.53 3i1cA1 ILE 211 HG12 -0.03 -0.08 -0.19 -0.04 1.49 1.15 3i1cA1 ILE 211 HG13 -0.17 0.08 0.01 -0.04 1.21 1.08 3i1cA1 ILE 211 HG23 -0.45 -0.02 -0.30 -0.04 0.93 0.12 3i1cA1 ILE 211 HD13 -0.97 -0.01 -0.23 -0.04 0.88 -0.37 3i1cA1 GLU 212 H 0.04 0.60 0.30 -0.55 8.60 8.99 3i1cA1 GLU 212 HA 0.09 0.17 0.83 -0.75 4.29 4.63 3i1cA1 GLU 212 HB2 0.03 0.05 0.00 -0.04 2.09 2.14 3i1cA1 GLU 212 HB3 0.04 -0.08 0.15 -0.04 1.99 2.06 3i1cA1 GLU 212 HG2 0.04 0.05 -0.03 -0.04 2.34 2.35 3i1cA1 GLU 212 HG3 0.03 -0.06 -0.49 -0.04 2.34 1.78 3i1cA1 ASN 213 H 0.06 0.14 0.16 -0.55 8.53 8.34 3i1cA1 ASN 213 HA 0.03 0.05 0.35 -0.75 4.76 4.45 3i1cA1 ASN 213 HB2 0.01 0.03 -0.03 -0.04 2.88 2.84 3i1cA1 ASN 213 HB3 0.02 0.06 0.09 -0.04 2.79 2.91 3i1cA1 ASN 213 HD21 0.03 0.02 -0.06 -0.04 7.03 6.97 3i1cA1 ASN 213 HD22 0.01 0.03 -0.08 -0.04 7.74 7.65 3i1cA1 LYS 214 H 0.05 -0.02 -0.03 -0.55 8.42 7.88 3i1cA1 LYS 214 HA -0.27 0.35 0.61 -0.75 4.32 4.26 3i1cA1 LYS 214 HB2 0.05 -0.03 0.01 -0.04 1.87 1.86 3i1cA1 LYS 214 HB3 0.00 -0.06 0.11 -0.04 1.79 1.80 3i1cA1 LYS 214 HG2 -0.01 0.01 -0.23 -0.04 1.46 1.18 3i1cA1 LYS 214 HG3 -0.51 0.03 -0.06 -0.04 1.46 0.87 3i1cA1 LYS 214 HD2 0.06 -0.02 -0.05 -0.04 1.69 1.64 3i1cA1 LYS 214 HD3 -0.15 -0.03 -0.05 -0.04 1.68 1.41 3i1cA1 LYS 214 HE2 -1.10 -0.01 -0.10 -0.04 2.99 1.74 3i1cA1 LYS 214 HE3 -0.42 -0.01 -0.12 -0.04 2.99 2.40 3i1cA1 LYS 215 H 0.00 0.50 0.41 -0.55 8.42 8.79 3i1cA1 LYS 215 HA 0.15 0.06 0.63 -0.75 4.32 4.41 3i1cA1 LYS 215 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 3i1cA1 LYS 215 HB3 0.03 0.04 -0.22 -0.04 1.79 1.59 3i1cA1 LYS 215 HG2 0.01 0.14 -0.06 -0.04 1.46 1.51 3i1cA1 LYS 215 HG3 0.03 -0.05 -0.35 -0.04 1.46 1.06 3i1cA1 LYS 215 HD2 0.00 0.06 -0.05 -0.04 1.69 1.66 3i1cA1 LYS 215 HD3 0.02 -0.05 -0.07 -0.04 1.68 1.53 3i1cA1 LYS 215 HE2 0.06 -0.02 -0.11 -0.04 2.99 2.89 3i1cA1 LYS 215 HE3 0.12 0.03 -0.09 -0.04 2.99 3.01 3i1cA1 VAL 216 H -0.22 0.13 0.16 -0.55 8.24 7.75 3i1cA1 VAL 216 HA -0.91 0.11 0.79 -0.75 4.13 3.37 3i1cA1 VAL 216 HB -0.35 -0.02 0.14 -0.04 2.12 1.85 3i1cA1 VAL 216 HG13 -0.67 0.02 -0.10 -0.04 0.97 0.18 3i1cA1 VAL 216 HG23 -1.03 -0.00 0.03 -0.04 0.95 -0.09 3i1cA1 TRP 217 H -0.20 0.73 0.46 -0.55 7.97 8.40 3i1cA1 TRP 217 HA -0.18 0.18 0.74 -0.75 4.62 4.61 3i1cA1 TRP 217 HB2 -0.16 -0.04 -0.21 -0.04 3.23 2.78 3i1cA1 TRP 217 HB3 -0.23 -0.04 -0.24 -0.04 3.23 2.68 3i1cA1 TRP 217 HD1 -0.08 0.00 -0.11 -0.04 7.22 6.99 3i1cA1 TRP 217 HE1 0.01 0.07 -0.11 -0.04 10.20 10.13 3i1cA1 TRP 217 HE3 -0.39 -0.01 -0.29 -0.04 7.59 6.85 3i1cA1 TRP 217 HZ2 0.14 0.30 -0.20 -0.04 7.44 7.65 3i1cA1 TRP 217 HZ3 -0.65 -0.02 -0.19 -0.04 7.13 6.23 3i1cA1 TRP 217 HH2 0.08 0.00 -0.15 -0.04 7.19 7.08 3i1cA1 GLY 218 H -0.16 0.36 0.32 -0.55 8.43 8.40 3i1cA1 GLY 218 HA2 -0.29 0.18 0.92 -0.51 4.01 4.31 3i1cA1 GLY 218 HA3 -0.39 -0.01 0.26 -0.51 4.01 3.37 3i1cA1 HIS 219 H 0.23 0.64 0.28 -0.55 8.41 9.02 3i1cA1 HIS 219 HA -0.01 0.20 1.11 -0.75 4.63 5.17 3i1cA1 HIS 219 HB2 0.03 -0.03 0.06 -0.04 3.26 3.28 3i1cA1 HIS 219 HB3 0.00 0.10 -0.00 -0.04 3.20 3.25 3i1cA1 HIS 219 HD2 -0.08 -0.03 -0.21 -0.04 6.97 6.60 3i1cA1 HIS 219 HE1 -0.13 -0.03 -0.04 -0.04 7.75 7.51 3i1cA1 ILE 220 H 0.12 0.78 0.22 -0.55 8.25 8.82 3i1cA1 ILE 220 HA 0.26 0.08 0.70 -0.75 4.18 4.46 3i1cA1 ILE 220 HB 0.10 0.02 0.07 -0.04 1.89 2.05 3i1cA1 ILE 220 HG12 0.09 -0.04 -0.42 -0.04 1.49 1.08 3i1cA1 ILE 220 HG13 0.11 -0.08 -0.17 -0.04 1.21 1.02 3i1cA1 ILE 220 HG23 0.17 0.01 -0.14 -0.04 0.93 0.93 3i1cA1 ILE 220 HD13 0.29 0.00 -0.24 -0.04 0.88 0.90 3i1cA1 PRO 221 HA 0.04 0.06 0.47 -0.51 4.44 4.50 3i1cA1 PRO 221 HB2 -0.01 -0.00 -0.05 -0.04 2.28 2.18 3i1cA1 PRO 221 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 3i1cA1 PRO 221 HG2 -0.06 -0.01 0.05 -0.04 2.03 1.98 3i1cA1 PRO 221 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 3i1cA1 PRO 221 HD2 0.09 0.04 0.16 -0.04 3.68 3.93 3i1cA1 PRO 221 HD3 0.12 0.22 0.34 -0.04 3.65 4.29 3i1cA1 GLY 222 H 0.03 0.05 0.12 -0.55 8.43 8.07 3i1cA1 GLY 222 HA2 0.09 -0.07 0.37 -0.51 4.01 3.88 3i1cA1 GLY 222 HA3 0.28 0.17 0.64 -0.51 4.01 4.59 3i1cA1 THR 223 H 0.06 0.08 0.12 -0.55 8.28 7.98 3i1cA1 THR 223 HA -0.07 0.32 0.84 -0.75 4.39 4.73 3i1cA1 THR 223 HB -0.00 0.01 0.18 -0.04 4.32 4.47 3i1cA1 THR 223 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 3i1cA1 HIS 224 H -0.05 0.00 -0.15 -0.55 8.41 7.67 3i1cA1 HIS 224 HA 0.05 -0.01 0.43 -0.75 4.63 4.34 3i1cA1 HIS 224 HB2 0.06 0.09 0.05 -0.04 3.26 3.42 3i1cA1 HIS 224 HB3 0.03 -0.07 0.07 -0.04 3.20 3.19 3i1cA1 HIS 224 HD2 0.03 -0.20 -0.01 -0.04 6.97 6.75 3i1cA1 HIS 224 HE1 0.16 -0.06 -0.36 -0.04 7.75 7.44 3i1cA1 LYS 225 H 0.19 0.03 0.14 -0.55 8.42 8.24 3i1cA1 LYS 225 HA 0.15 0.09 0.62 -0.75 4.32 4.43 3i1cA1 LYS 225 HB2 0.16 0.00 0.13 -0.04 1.87 2.11 3i1cA1 LYS 225 HB3 0.23 -0.05 0.18 -0.04 1.79 2.11 3i1cA1 LYS 225 HG2 0.27 -0.05 -0.02 -0.04 1.46 1.62 3i1cA1 LYS 225 HG3 0.49 0.02 -0.31 -0.04 1.46 1.62 3i1cA1 LYS 225 HD2 0.14 0.04 0.06 -0.04 1.69 1.89 3i1cA1 LYS 225 HD3 0.12 -0.02 0.02 -0.04 1.68 1.75 3i1cA1 LYS 225 HE2 0.11 -0.04 -0.04 -0.04 2.99 2.98 3i1cA1 LYS 225 HE3 0.08 0.00 -0.09 -0.04 2.99 2.93 3i1cA1 GLY 226 H 0.17 0.19 0.18 -0.55 8.43 8.42 3i1cA1 GLY 226 HA2 0.19 -0.10 0.22 -0.51 4.01 3.82 3i1cA1 GLY 226 HA3 0.75 0.24 0.83 -0.51 4.01 5.32 3i1cA1 GLY 227 H 0.50 0.33 0.19 -0.55 8.43 8.90 3i1cA1 GLY 227 HA2 0.30 0.06 0.19 -0.51 4.01 4.05 3i1cA1 GLY 227 HA3 0.14 0.31 0.72 -0.51 4.01 4.67 3i1cA1 ALA 228 H 0.12 0.20 0.11 -0.55 8.40 8.27 3i1cA1 ALA 228 HA 0.13 0.16 0.45 -0.75 4.34 4.33 3i1cA1 ALA 228 HB3 0.06 -0.01 -0.05 -0.04 1.41 1.37 3i1cA1 ALA 229 H 0.07 0.57 0.24 -0.55 8.40 8.74 3i1cA1 ALA 229 HA -0.15 0.05 0.86 -0.75 4.34 4.34 3i1cA1 ALA 229 HB3 0.14 0.04 0.24 -0.04 1.41 1.79 3i1cA1 GLY 230 H 0.11 0.57 0.35 -0.55 8.43 8.92 3i1cA1 GLY 230 HA2 -0.06 0.00 0.64 -0.51 4.01 4.08 3i1cA1 GLY 230 HA3 0.18 -0.05 0.64 -0.51 4.01 4.27 3i1cA1 MET 231 H 0.02 0.26 0.40 -0.55 8.47 8.60 3i1cA1 MET 231 HA 0.00 0.20 0.80 -0.75 4.52 4.77 3i1cA1 MET 231 HB2 -0.11 0.05 -0.07 -0.04 2.15 1.98 3i1cA1 MET 231 HB3 -0.06 0.02 -0.22 -0.04 2.03 1.74 3i1cA1 MET 231 HG2 -0.13 -0.12 -0.10 -0.04 2.63 2.23 3i1cA1 MET 231 HG3 -0.19 -0.01 -0.40 -0.04 2.56 1.92 3i1cA1 MET 231 HE3 -0.23 -0.04 -0.45 -0.04 2.10 1.34 3i1cA1 ASP 232 H -0.05 0.52 0.33 -0.55 8.40 8.65 3i1cA1 ASP 232 HA -0.06 0.07 0.50 -0.75 4.63 4.38 3i1cA1 ASP 232 HB2 0.07 0.11 -0.12 -0.04 2.71 2.73 3i1cA1 ASP 232 HB3 0.16 -0.03 0.01 -0.04 2.70 2.80 3i1cA1 PHE 233 H 0.22 0.14 0.21 -0.55 8.34 8.35 3i1cA1 PHE 233 HA 0.11 0.28 0.71 -0.75 4.62 4.97 3i1cA1 PHE 233 HB2 0.06 -0.03 0.14 -0.04 3.15 3.29 3i1cA1 PHE 233 HB3 0.08 0.12 0.04 -0.04 3.06 3.26 3i1cA1 PHE 233 HD2 0.06 -0.05 -0.38 -0.04 7.28 6.87 3i1cA1 PHE 233 HE2 -0.01 0.02 -0.42 -0.04 7.38 6.93 3i1cA1 PHE 233 HZ -0.29 0.02 -0.20 -0.04 7.32 6.81 3i1cA1 ASP 234 H 0.30 0.52 0.27 -0.55 8.40 8.94 3i1cA1 ASP 234 HA -0.30 0.05 0.97 -0.75 4.63 4.59 3i1cA1 ASP 234 HB2 0.26 0.22 0.13 -0.04 2.71 3.28 3i1cA1 ASP 234 HB3 0.38 0.06 0.06 -0.04 2.70 3.16 3i1cA1 GLU 235 H 0.01 0.71 0.08 -0.55 8.60 8.85 3i1cA1 GLU 235 HA 0.03 0.04 0.16 -0.75 4.29 3.76 3i1cA1 GLU 235 HB2 0.01 0.00 0.01 -0.04 2.09 2.07 3i1cA1 GLU 235 HB3 -0.02 0.14 -0.20 -0.04 1.99 1.86 3i1cA1 GLU 235 HG2 0.04 0.12 0.03 -0.04 2.34 2.49 3i1cA1 GLU 235 HG3 0.04 -0.00 -0.16 -0.04 2.34 2.18 3i1cA1 ASP 236 H 0.14 0.03 -0.30 -0.55 8.40 7.73 3i1cA1 ASP 236 HA 0.08 0.22 0.68 -0.75 4.63 4.85 3i1cA1 ASP 236 HB2 0.16 -0.06 -0.00 -0.04 2.71 2.77 3i1cA1 ASP 236 HB3 0.11 0.05 0.12 -0.04 2.70 2.94 3i1cA1 ASN 237 H 0.14 0.43 -0.45 -0.55 8.53 8.11 3i1cA1 ASN 237 HA 0.16 0.07 0.24 -0.75 4.76 4.48 3i1cA1 ASN 237 HB2 0.05 0.14 -0.15 -0.04 2.88 2.88 3i1cA1 ASN 237 HB3 -0.00 -0.03 0.24 -0.04 2.79 2.95 3i1cA1 ASN 237 HD21 -0.09 0.25 0.13 -0.04 7.03 7.28 3i1cA1 ASN 237 HD22 -0.05 -0.05 0.01 -0.04 7.74 7.61 3i1cA1 ASN 238 H 0.31 -0.10 -0.34 -0.55 8.53 7.86 3i1cA1 ASN 238 HA 0.37 0.25 0.71 -0.75 4.76 5.35 3i1cA1 ASN 238 HB2 0.40 -0.17 0.01 -0.04 2.88 3.08 3i1cA1 ASN 238 HB3 0.32 0.14 -0.09 -0.04 2.79 3.12 3i1cA1 ASN 238 HD21 0.22 0.04 -0.07 -0.04 7.03 7.17 3i1cA1 ASN 238 HD22 0.41 -0.08 -0.07 -0.04 7.74 7.95 3i1cA1 LEU 239 H 0.39 0.46 0.04 -0.55 8.37 8.72 3i1cA1 LEU 239 HA -0.22 0.11 0.64 -0.75 4.35 4.12 3i1cA1 LEU 239 HB2 -0.20 0.05 -0.15 -0.04 1.64 1.31 3i1cA1 LEU 239 HB3 0.30 -0.03 -0.01 -0.04 1.64 1.86 3i1cA1 LEU 239 HG -0.16 0.03 -0.43 -0.04 1.64 1.04 3i1cA1 LEU 239 HD13 -1.10 0.00 -0.34 -0.04 0.93 -0.55 3i1cA1 LEU 239 HD23 -0.37 -0.00 -0.25 -0.04 0.89 0.23 3i1cA1 LEU 240 H -0.05 0.59 0.27 -0.55 8.37 8.62 3i1cA1 LEU 240 HA -0.00 0.35 0.97 -0.75 4.35 4.92 3i1cA1 LEU 240 HB2 -0.11 0.01 0.12 -0.04 1.64 1.63 3i1cA1 LEU 240 HB3 -0.16 -0.01 -0.10 -0.04 1.64 1.33 3i1cA1 LEU 240 HG -0.36 0.02 -0.20 -0.04 1.64 1.06 3i1cA1 LEU 240 HD13 -0.11 0.01 -0.12 -0.04 0.93 0.66 3i1cA1 LEU 240 HD23 -1.22 -0.01 -0.13 -0.04 0.89 -0.51 3i1cA1 VAL 241 H 0.09 0.80 0.26 -0.55 8.24 8.84 3i1cA1 VAL 241 HA 0.04 0.20 0.98 -0.75 4.13 4.59 3i1cA1 VAL 241 HB 0.26 -0.04 -0.01 -0.04 2.12 2.29 3i1cA1 VAL 241 HG13 0.07 0.03 -0.26 -0.04 0.97 0.78 3i1cA1 VAL 241 HG23 0.12 0.01 -0.35 -0.04 0.95 0.69 3i1cA1 ALA 242 H 0.07 0.74 0.22 -0.55 8.40 8.88 3i1cA1 ALA 242 HA 0.10 0.03 0.61 -0.75 4.34 4.33 3i1cA1 ALA 242 HB3 0.14 -0.00 -0.18 -0.04 1.41 1.33 3i1cA1 ASN 243 H 0.10 0.46 0.32 -0.55 8.53 8.86 3i1cA1 ASN 243 HA 0.20 0.18 0.65 -0.75 4.76 5.04 3i1cA1 ASN 243 HB2 0.13 -0.06 -0.04 -0.04 2.88 2.87 3i1cA1 ASN 243 HB3 0.08 0.02 0.18 -0.04 2.79 3.04 3i1cA1 ASN 243 HD21 0.33 0.46 -0.03 -0.04 7.03 7.74 3i1cA1 ASN 243 HD22 0.12 -0.11 -0.06 -0.04 7.74 7.65 3i1cA1 TRP 244 H 0.37 0.53 0.16 -0.55 7.97 8.49 3i1cA1 TRP 244 HA 0.05 -0.12 0.49 -0.75 4.62 4.28 3i1cA1 TRP 244 HB2 0.09 0.11 0.16 -0.04 3.23 3.54 3i1cA1 TRP 244 HB3 0.13 -0.12 0.21 -0.04 3.23 3.41 3i1cA1 TRP 244 HD1 -0.03 0.09 -0.28 -0.04 7.22 6.95 3i1cA1 TRP 244 HE1 0.37 -0.05 -0.04 -0.04 10.20 10.44 3i1cA1 TRP 244 HE3 0.15 0.05 -0.11 -0.04 7.59 7.65 3i1cA1 TRP 244 HZ2 0.21 -0.01 -0.05 -0.04 7.44 7.54 3i1cA1 TRP 244 HZ3 0.11 0.04 -0.21 -0.04 7.13 7.03 3i1cA1 TRP 244 HH2 0.10 -0.01 -0.07 -0.04 7.19 7.17 3i1cA1 GLY 245 H -0.42 0.20 0.48 -0.55 8.43 8.15 3i1cA1 GLY 245 HA2 -0.45 -0.13 0.33 -0.51 4.01 3.25 3i1cA1 GLY 245 HA3 -0.04 0.36 0.71 -0.51 4.01 4.52 3i1cA1 SER 246 H -0.29 0.37 0.21 -0.55 8.46 8.21 3i1cA1 SER 246 HA -0.36 0.16 0.92 -0.75 4.49 4.45 3i1cA1 SER 246 HB2 -0.14 -0.04 0.06 -0.04 3.95 3.79 3i1cA1 SER 246 HB3 -0.71 0.06 -0.15 -0.04 3.93 3.08 3i1cA1 SER 247 H -0.21 0.39 0.29 -0.55 8.46 8.37 3i1cA1 SER 247 HA -0.30 0.21 0.50 -0.75 4.49 4.14 3i1cA1 SER 247 HB2 -0.20 0.18 0.17 -0.04 3.95 4.05 3i1cA1 SER 247 HB3 -0.38 0.06 0.23 -0.04 3.93 3.81 3i1cA1 HIS 248 H -0.06 0.17 -0.12 -0.55 8.41 7.86 3i1cA1 HIS 248 HA -0.19 0.31 1.03 -0.75 4.63 5.03 3i1cA1 HIS 248 HB2 -0.09 -0.01 -0.13 -0.04 3.26 2.99 3i1cA1 HIS 248 HB3 -0.08 -0.03 -0.15 -0.04 3.20 2.90 3i1cA1 HIS 248 HD2 -0.09 -0.11 -0.39 -0.04 6.97 6.34 3i1cA1 HIS 248 HE1 -0.11 -0.04 -0.04 -0.04 7.75 7.52 3i1cA1 ILE 249 H -0.04 0.70 0.31 -0.55 8.25 8.67 3i1cA1 ILE 249 HA 0.05 0.18 0.91 -0.75 4.18 4.56 3i1cA1 ILE 249 HB -0.03 -0.02 0.07 -0.04 1.89 1.88 3i1cA1 ILE 249 HG12 0.09 -0.03 -0.13 -0.04 1.49 1.38 3i1cA1 ILE 249 HG13 0.01 -0.02 -0.28 -0.04 1.21 0.88 3i1cA1 ILE 249 HG23 0.00 -0.00 -0.37 -0.04 0.93 0.52 3i1cA1 ILE 249 HD13 0.16 -0.00 -0.18 -0.04 0.88 0.81 3i1cA1 GLU 250 H 0.07 0.63 0.25 -0.55 8.60 9.00 3i1cA1 GLU 250 HA -0.07 0.15 0.83 -0.75 4.29 4.45 3i1cA1 GLU 250 HB2 0.17 -0.07 0.04 -0.04 2.09 2.19 3i1cA1 GLU 250 HB3 -0.28 0.05 0.06 -0.04 1.99 1.78 3i1cA1 GLU 250 HG2 0.10 0.02 -0.02 -0.04 2.34 2.41 3i1cA1 GLU 250 HG3 0.14 0.03 -0.01 -0.04 2.34 2.46 3i1cA1 VAL 251 H -0.15 0.71 0.36 -0.55 8.24 8.62 3i1cA1 VAL 251 HA 0.03 0.28 1.03 -0.75 4.13 4.71 3i1cA1 VAL 251 HB 0.08 -0.05 0.12 -0.04 2.12 2.23 3i1cA1 VAL 251 HG13 0.26 -0.02 -0.25 -0.04 0.97 0.93 3i1cA1 VAL 251 HG23 -0.07 0.00 -0.27 -0.04 0.95 0.58 3i1cA1 PHE 252 H 0.33 0.84 0.26 -0.55 8.34 9.21 3i1cA1 PHE 252 HA 0.05 0.07 0.89 -0.75 4.62 4.87 3i1cA1 PHE 252 HB2 0.30 -0.03 0.06 -0.04 3.15 3.43 3i1cA1 PHE 252 HB3 0.01 0.08 -0.03 -0.04 3.06 3.09 3i1cA1 PHE 252 HD2 -0.03 0.08 -0.33 -0.04 7.28 6.97 3i1cA1 PHE 252 HE2 0.02 0.08 -0.10 -0.04 7.38 7.33 3i1cA1 PHE 252 HZ 0.05 0.15 -0.25 -0.04 7.32 7.22 3i1cA1 GLY 253 H 0.13 0.22 0.14 -0.55 8.43 8.38 3i1cA1 GLY 253 HA2 0.21 0.11 0.63 -0.51 4.01 4.45 3i1cA1 GLY 253 HA3 0.12 0.06 0.36 -0.51 4.01 4.04 3i1cA1 PRO 254 HA 0.46 0.24 0.44 -0.51 4.44 5.07 3i1cA1 PRO 254 HB2 0.16 -0.03 0.01 -0.04 2.28 2.38 3i1cA1 PRO 254 HB3 0.17 0.03 0.11 -0.04 2.02 2.28 3i1cA1 PRO 254 HG2 0.12 -0.00 0.07 -0.04 2.03 2.18 3i1cA1 PRO 254 HG3 0.18 0.22 0.01 -0.04 2.03 2.40 3i1cA1 PRO 254 HD2 0.13 0.06 0.18 -0.04 3.68 4.00 3i1cA1 PRO 254 HD3 0.18 0.08 0.16 -0.04 3.65 4.03 3i1cA1 ASP 255 H 0.09 0.05 -0.32 -0.55 8.40 7.68 3i1cA1 ASP 255 HA 0.18 0.16 0.61 -0.75 4.63 4.82 3i1cA1 ASP 255 HB2 -0.02 0.00 -0.01 -0.04 2.71 2.65 3i1cA1 ASP 255 HB3 -0.03 0.03 0.07 -0.04 2.70 2.72 3i1cA1 GLY 256 H -0.31 0.22 -0.39 -0.55 8.43 7.41 3i1cA1 GLY 256 HA2 -1.34 -0.04 0.14 -0.51 4.01 2.27 3i1cA1 GLY 256 HA3 -2.29 0.18 0.30 -0.51 4.01 1.68 3i1cA1 GLY 257 H -0.60 0.68 0.51 -0.55 8.43 8.47 3i1cA1 GLY 257 HA2 -0.10 0.02 0.34 -0.51 4.01 3.77 3i1cA1 GLY 257 HA3 -0.11 0.06 0.73 -0.51 4.01 4.18 3i1cA1 GLN 258 H -0.01 0.13 0.17 -0.55 8.47 8.22 3i1cA1 GLN 258 HA 0.10 0.18 0.82 -0.75 4.36 4.71 3i1cA1 GLN 258 HB2 -0.03 -0.02 0.07 -0.04 2.15 2.13 3i1cA1 GLN 258 HB3 -0.04 0.11 0.05 -0.04 2.02 2.10 3i1cA1 GLN 258 HG2 -0.01 -0.10 -0.02 -0.04 2.40 2.22 3i1cA1 GLN 258 HG3 -0.04 0.01 0.01 -0.04 2.39 2.33 3i1cA1 GLN 258 HE21 -0.20 0.02 -0.05 -0.04 6.97 6.69 3i1cA1 GLN 258 HE22 -0.17 -0.05 -0.07 -0.04 7.69 7.37 3i1cA1 PRO 259 HA -0.68 0.01 0.45 -0.51 4.44 3.71 3i1cA1 PRO 259 HB2 -0.26 -0.01 -0.01 -0.04 2.28 1.96 3i1cA1 PRO 259 HB3 -0.57 -0.03 0.08 -0.04 2.02 1.45 3i1cA1 PRO 259 HG2 -0.21 0.01 0.11 -0.04 2.03 1.89 3i1cA1 PRO 259 HG3 -0.84 0.03 0.07 -0.04 2.03 1.25 3i1cA1 PRO 259 HD2 -0.10 0.05 0.21 -0.04 3.68 3.80 3i1cA1 PRO 259 HD3 0.03 0.32 0.32 -0.04 3.65 4.28 3i1cA1 LYS 260 H -0.13 0.40 0.43 -0.55 8.42 8.57 3i1cA1 LYS 260 HA -0.04 0.17 0.79 -0.75 4.32 4.49 3i1cA1 LYS 260 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 3i1cA1 LYS 260 HB3 0.01 -0.00 0.11 -0.04 1.79 1.86 3i1cA1 LYS 260 HG2 0.06 0.01 -0.09 -0.04 1.46 1.40 3i1cA1 LYS 260 HG3 0.09 0.02 -0.22 -0.04 1.46 1.30 3i1cA1 LYS 260 HD2 0.08 0.00 -0.05 -0.04 1.69 1.68 3i1cA1 LYS 260 HD3 0.09 -0.06 -0.03 -0.04 1.68 1.64 3i1cA1 LYS 260 HE2 0.20 0.03 -0.30 -0.04 2.99 2.88 3i1cA1 LYS 260 HE3 0.20 -0.01 -0.16 -0.04 2.99 2.98 3i1cA1 MET 261 H -0.07 0.33 0.17 -0.55 8.47 8.35 3i1cA1 MET 261 HA 0.02 0.31 0.57 -0.75 4.52 4.67 3i1cA1 MET 261 HB2 0.12 0.03 -0.22 -0.04 2.15 2.04 3i1cA1 MET 261 HB3 0.19 -0.12 -0.06 -0.04 2.03 2.00 3i1cA1 MET 261 HG2 0.14 0.07 -0.09 -0.04 2.63 2.72 3i1cA1 MET 261 HG3 0.09 0.07 -0.01 -0.04 2.56 2.67 3i1cA1 MET 261 HE3 0.07 0.01 -0.06 -0.04 2.10 2.07 3i1cA1 ARG 262 H 0.03 0.71 0.33 -0.55 8.46 8.97 3i1cA1 ARG 262 HA 0.00 0.18 0.98 -0.75 4.34 4.75 3i1cA1 ARG 262 HB2 0.00 -0.01 0.02 -0.04 1.90 1.87 3i1cA1 ARG 262 HB3 0.05 0.01 -0.04 -0.04 1.80 1.77 3i1cA1 ARG 262 HG2 -0.11 0.01 -0.11 -0.04 1.67 1.41 3i1cA1 ARG 262 HG3 -0.09 0.01 -0.28 -0.04 1.67 1.27 3i1cA1 ARG 262 HD2 -0.17 -0.01 -0.08 -0.04 3.22 2.92 3i1cA1 ARG 262 HD3 -0.31 -0.00 -0.09 -0.04 3.22 2.78 3i1cA1 ILE 263 H 0.05 0.76 0.30 -0.55 8.25 8.81 3i1cA1 ILE 263 HA 0.03 0.25 1.09 -0.75 4.18 4.80 3i1cA1 ILE 263 HB -0.07 -0.11 0.14 -0.04 1.89 1.82 3i1cA1 ILE 263 HG12 0.24 0.00 -0.11 -0.04 1.49 1.58 3i1cA1 ILE 263 HG13 0.07 -0.02 -0.26 -0.04 1.21 0.96 3i1cA1 ILE 263 HG23 -0.25 0.02 -0.16 -0.04 0.93 0.51 3i1cA1 ILE 263 HD13 -0.09 -0.02 -0.15 -0.04 0.88 0.58 3i1cA1 ARG 264 H -0.09 0.69 0.34 -0.55 8.46 8.84 3i1cA1 ARG 264 HA -0.76 0.16 0.68 -0.75 4.34 3.67 3i1cA1 ARG 264 HB2 -0.16 -0.01 0.06 -0.04 1.90 1.75 3i1cA1 ARG 264 HB3 -0.25 -0.07 0.08 -0.04 1.80 1.52 3i1cA1 ARG 264 HG2 -0.46 0.12 0.00 -0.04 1.67 1.29 3i1cA1 ARG 264 HG3 -0.56 0.02 0.04 -0.04 1.67 1.13 3i1cA1 ARG 264 HD2 -0.11 -0.04 -0.06 -0.04 3.22 2.97 3i1cA1 ARG 264 HD3 -0.18 -0.03 -0.06 -0.04 3.22 2.90 3i1cA1 CYS 265 H -0.73 0.85 0.41 -0.55 8.50 8.48 3i1cA1 CYS 265 HA -1.53 0.19 0.82 -0.75 4.58 3.29 3i1cA1 CYS 265 HB2 -0.88 0.13 -0.07 -0.04 2.97 2.11 3i1cA1 CYS 265 HB3 -2.42 -0.13 -0.07 -0.04 2.97 0.31 3i1cA1 PRO 266 HA -0.51 0.15 0.53 -0.51 4.44 4.09 3i1cA1 PRO 266 HB2 -0.49 -0.01 0.15 -0.04 2.28 1.89 3i1cA1 PRO 266 HB3 -0.44 0.05 0.10 -0.04 2.02 1.68 3i1cA1 PRO 266 HG2 -1.38 -0.03 -0.09 -0.04 2.03 0.49 3i1cA1 PRO 266 HG3 -0.77 0.04 0.04 -0.04 2.03 1.30 3i1cA1 PRO 266 HD2 -2.56 0.04 0.09 -0.04 3.68 1.21 3i1cA1 PRO 266 HD3 -1.64 0.25 0.12 -0.04 3.65 2.35 3i1cA1 PHE 267 H -1.09 0.30 -0.92 -0.55 8.34 6.08 3i1cA1 PHE 267 HA -0.25 0.14 0.49 -0.75 4.62 4.24 3i1cA1 PHE 267 HB2 -0.21 -0.27 -0.05 -0.04 3.15 2.59 3i1cA1 PHE 267 HB3 -0.27 0.15 -0.07 -0.04 3.06 2.82 3i1cA1 PHE 267 HD2 -0.76 -0.00 -0.43 -0.04 7.28 6.05 3i1cA1 PHE 267 HE2 -0.92 0.03 -0.19 -0.04 7.38 6.25 3i1cA1 PHE 267 HZ -0.12 0.04 -0.19 -0.04 7.32 7.02 3i1cA1 GLU 268 H -0.05 0.12 0.12 -0.55 8.60 8.23 3i1cA1 GLU 268 HA -0.21 0.19 0.45 -0.75 4.29 3.97 3i1cA1 GLU 268 HB2 -0.18 -0.05 0.13 -0.04 2.09 1.95 3i1cA1 GLU 268 HB3 -0.26 0.05 -0.00 -0.04 1.99 1.74 3i1cA1 GLU 268 HG2 -0.14 0.08 -0.05 -0.04 2.34 2.19 3i1cA1 GLU 268 HG3 -0.12 -0.03 -0.01 -0.04 2.34 2.14 3i1cA1 LYS 269 H -0.08 -0.04 -0.14 -0.55 8.42 7.61 3i1cA1 LYS 269 HA -0.53 0.09 1.00 -0.75 4.32 4.13 3i1cA1 LYS 269 HB2 -0.32 -0.26 0.16 -0.04 1.87 1.41 3i1cA1 LYS 269 HB3 -1.34 0.14 0.08 -0.04 1.79 0.63 3i1cA1 LYS 269 HG2 -2.09 0.16 -0.10 -0.04 1.46 -0.61 3i1cA1 LYS 269 HG3 -0.66 -0.12 -0.34 -0.04 1.46 0.31 3i1cA1 LYS 269 HD2 -0.25 -0.09 -0.11 -0.04 1.69 1.21 3i1cA1 LYS 269 HD3 -0.37 0.06 -0.10 -0.04 1.68 1.23 3i1cA1 LYS 269 HE2 -0.74 0.09 -0.05 -0.04 2.99 2.26 3i1cA1 LYS 269 HE3 -0.33 -0.01 -0.03 -0.04 2.99 2.58 3i1cA1 PRO 270 HA 0.07 0.12 0.73 -0.51 4.44 4.86 3i1cA1 PRO 270 HB2 0.18 0.01 -0.10 -0.04 2.28 2.32 3i1cA1 PRO 270 HB3 0.36 0.03 -0.05 -0.04 2.02 2.32 3i1cA1 PRO 270 HG2 0.09 -0.02 -0.17 -0.04 2.03 1.90 3i1cA1 PRO 270 HG3 0.02 0.13 -0.17 -0.04 2.03 1.97 3i1cA1 PRO 270 HD2 -0.08 0.18 0.11 -0.04 3.68 3.85 3i1cA1 PRO 270 HD3 0.07 0.14 -0.30 -0.04 3.65 3.51 3i1cA1 SER 271 H 0.04 0.71 0.43 -0.55 8.46 9.10 3i1cA1 SER 271 HA 0.23 0.14 0.83 -0.75 4.49 4.94 3i1cA1 SER 271 HB2 -0.13 -0.01 0.09 -0.04 3.95 3.85 3i1cA1 SER 271 HB3 -0.71 -0.07 -0.01 -0.04 3.93 3.10 3i1cA1 ALA 272 H 0.13 0.38 0.35 -0.55 8.40 8.71 3i1cA1 ALA 272 HA 0.18 0.03 0.70 -0.75 4.34 4.49 3i1cA1 ALA 272 HB3 0.20 0.05 0.13 -0.04 1.41 1.75 3i1cA1 LEU 273 H 0.18 0.24 0.17 -0.55 8.37 8.41 3i1cA1 LEU 273 HA 0.22 0.34 0.86 -0.75 4.35 5.02 3i1cA1 LEU 273 HB2 0.04 -0.01 -0.12 -0.04 1.64 1.51 3i1cA1 LEU 273 HB3 0.16 0.02 -0.21 -0.04 1.64 1.56 3i1cA1 LEU 273 HG 0.08 -0.07 -0.16 -0.04 1.64 1.45 3i1cA1 LEU 273 HD13 -0.04 0.02 -0.17 -0.04 0.93 0.70 3i1cA1 LEU 273 HD23 0.06 0.02 -0.36 -0.04 0.89 0.57 3i1cA1 HIS 274 H 0.26 0.47 0.21 -0.55 8.41 8.80 3i1cA1 HIS 274 HA 0.22 0.06 0.72 -0.75 4.63 4.87 3i1cA1 HIS 274 HB2 0.25 0.06 -0.23 -0.04 3.26 3.30 3i1cA1 HIS 274 HB3 0.38 -0.08 -0.11 -0.04 3.20 3.34 3i1cA1 HIS 274 HD2 0.21 0.05 0.23 -0.04 6.97 7.42 3i1cA1 HIS 274 HE1 0.32 -0.07 0.15 -0.04 7.75 8.10 3i1cA1 PHE 275 H 0.14 0.13 0.13 -0.55 8.34 8.19 3i1cA1 PHE 275 HA 0.14 0.20 0.67 -0.75 4.62 4.89 3i1cA1 PHE 275 HB2 0.01 -0.02 0.10 -0.04 3.15 3.19 3i1cA1 PHE 275 HB3 0.05 0.09 -0.10 -0.04 3.06 3.07 3i1cA1 PHE 275 HD2 0.02 0.06 -0.09 -0.04 7.28 7.22 3i1cA1 PHE 275 HE2 0.09 0.09 -0.20 -0.04 7.38 7.33 3i1cA1 PHE 275 HZ -0.14 -0.04 -0.11 -0.04 7.32 6.99 3i1cA1 LYS 276 H 0.25 0.61 0.27 -0.55 8.42 9.00 3i1cA1 LYS 276 HA -0.85 0.13 0.73 -0.75 4.32 3.58 3i1cA1 LYS 276 HB2 0.10 0.00 0.08 -0.04 1.87 2.01 3i1cA1 LYS 276 HB3 0.03 -0.13 0.12 -0.04 1.79 1.78 3i1cA1 LYS 276 HG2 -0.32 0.14 -0.15 -0.04 1.46 1.08 3i1cA1 LYS 276 HG3 -1.15 0.01 0.03 -0.04 1.46 0.32 3i1cA1 LYS 276 HD2 0.15 -0.02 -0.02 -0.04 1.69 1.75 3i1cA1 LYS 276 HD3 0.02 -0.08 -0.04 -0.04 1.68 1.54 3i1cA1 LYS 276 HE2 -0.06 0.05 -0.03 -0.04 2.99 2.91 3i1cA1 LYS 276 HE3 -0.03 0.04 0.00 -0.04 2.99 2.95 3i1cA1 PRO 277 HA 0.03 -0.05 0.34 -0.51 4.44 4.25 3i1cA1 PRO 277 HB2 -0.04 0.05 0.04 -0.04 2.28 2.28 3i1cA1 PRO 277 HB3 0.03 0.01 0.06 -0.04 2.02 2.07 3i1cA1 PRO 277 HG2 0.02 0.08 0.04 -0.04 2.03 2.13 3i1cA1 PRO 277 HG3 0.11 0.02 0.08 -0.04 2.03 2.19 3i1cA1 PRO 277 HD2 -0.71 0.09 0.17 -0.04 3.68 3.19 3i1cA1 PRO 277 HD3 -0.33 0.24 0.26 -0.04 3.65 3.78 3i1cA1 GLN 278 H 0.01 0.10 0.17 -0.55 8.47 8.21 3i1cA1 GLN 278 HA -0.00 -0.01 0.35 -0.75 4.36 3.95 3i1cA1 GLN 278 HB2 -0.01 0.19 -0.06 -0.04 2.15 2.23 3i1cA1 GLN 278 HB3 -0.00 -0.02 0.20 -0.04 2.02 2.16 3i1cA1 GLN 278 HG2 0.00 -0.08 -0.16 -0.04 2.40 2.11 3i1cA1 GLN 278 HG3 -0.00 0.04 -0.05 -0.04 2.39 2.33 3i1cA1 GLN 278 HE21 -0.01 0.01 0.03 -0.04 6.97 6.95 3i1cA1 GLN 278 HE22 0.00 -0.04 0.03 -0.04 7.69 7.64 3i1cA1 THR 279 H 0.05 0.35 -0.09 -0.55 8.28 8.03 3i1cA1 THR 279 HA 0.04 0.19 0.83 -0.75 4.39 4.69 3i1cA1 THR 279 HB 0.04 -0.15 0.16 -0.04 4.32 4.33 3i1cA1 THR 279 HG23 0.00 0.09 -0.21 -0.04 1.22 1.07 3i1cA1 LYS 280 H 0.07 0.18 0.11 -0.55 8.42 8.23 3i1cA1 LYS 280 HA 0.32 0.24 0.66 -0.75 4.32 4.78 3i1cA1 LYS 280 HB2 0.06 -0.01 -0.00 -0.04 1.87 1.87 3i1cA1 LYS 280 HB3 0.14 0.12 -0.01 -0.04 1.79 2.00 3i1cA1 LYS 280 HG2 0.07 -0.15 -0.62 -0.04 1.46 0.72 3i1cA1 LYS 280 HG3 0.04 -0.04 -0.14 -0.04 1.46 1.28 3i1cA1 LYS 280 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.55 3i1cA1 LYS 280 HD3 -0.02 0.19 -0.34 -0.04 1.68 1.47 3i1cA1 LYS 280 HE2 -0.02 -0.14 -0.08 -0.04 2.99 2.72 3i1cA1 LYS 280 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 3i1cA1 THR 281 H 0.09 0.03 -0.16 -0.55 8.28 7.70 3i1cA1 THR 281 HA -0.18 0.22 0.52 -0.75 4.39 4.18 3i1cA1 THR 281 HB 0.08 -0.04 0.10 -0.04 4.32 4.42 3i1cA1 THR 281 HG23 -0.37 0.02 -0.19 -0.04 1.22 0.64 3i1cA1 ILE 282 H -0.61 0.68 0.40 -0.55 8.25 8.18 3i1cA1 ILE 282 HA -0.32 0.17 0.85 -0.75 4.18 4.13 3i1cA1 ILE 282 HB -1.15 -0.01 0.05 -0.04 1.89 0.74 3i1cA1 ILE 282 HG12 -1.97 -0.02 -0.21 -0.04 1.49 -0.75 3i1cA1 ILE 282 HG13 -0.79 0.11 -0.09 -0.04 1.21 0.41 3i1cA1 ILE 282 HG23 -0.24 -0.01 -0.32 -0.04 0.93 0.31 3i1cA1 ILE 282 HD13 -0.73 -0.01 -0.12 -0.04 0.88 -0.03 3i1cA1 PHE 283 H 0.34 0.78 0.27 -0.55 8.34 9.17 3i1cA1 PHE 283 HA 0.09 0.26 1.02 -0.75 4.62 5.24 3i1cA1 PHE 283 HB2 0.22 0.06 0.15 -0.04 3.15 3.53 3i1cA1 PHE 283 HB3 0.10 -0.01 -0.03 -0.04 3.06 3.08 3i1cA1 PHE 283 HD2 -0.10 0.05 -0.13 -0.04 7.28 7.06 3i1cA1 PHE 283 HE2 -0.11 -0.01 -0.10 -0.04 7.38 7.12 3i1cA1 PHE 283 HZ -0.04 -0.01 -0.08 -0.04 7.32 7.16 3i1cA1 VAL 284 H 0.33 0.67 0.26 -0.55 8.24 8.94 3i1cA1 VAL 284 HA 0.29 0.28 1.09 -0.75 4.13 5.04 3i1cA1 VAL 284 HB 0.59 -0.07 0.00 -0.04 2.12 2.60 3i1cA1 VAL 284 HG13 0.36 0.02 -0.16 -0.04 0.97 1.14 3i1cA1 VAL 284 HG23 0.43 0.01 -0.26 -0.04 0.95 1.09 3i1cA1 THR 285 H 0.22 0.43 0.30 -0.55 8.28 8.68 3i1cA1 THR 285 HA 0.17 0.22 0.96 -0.75 4.39 4.98 3i1cA1 THR 285 HB 0.10 0.20 -0.34 -0.04 4.32 4.23 3i1cA1 THR 285 HG23 0.16 0.02 -0.21 -0.04 1.22 1.15 3i1cA1 GLU 286 H 0.04 0.54 0.36 -0.55 8.60 8.99 3i1cA1 GLU 286 HA -0.11 0.14 0.96 -0.75 4.29 4.52 3i1cA1 GLU 286 HB2 -0.43 -0.21 -0.12 -0.04 2.09 1.29 3i1cA1 GLU 286 HB3 -0.73 0.08 -0.25 -0.04 1.99 1.06 3i1cA1 GLU 286 HG2 -1.90 0.08 -0.23 -0.04 2.34 0.25 3i1cA1 GLU 286 HG3 -0.16 0.26 0.00 -0.04 2.34 2.40 3i1cA1 HIS 287 H 0.03 0.63 0.32 -0.55 8.41 8.84 3i1cA1 HIS 287 HA 0.13 0.15 0.89 -0.75 4.63 5.04 3i1cA1 HIS 287 HB2 0.48 0.04 0.10 -0.04 3.26 3.83 3i1cA1 HIS 287 HB3 0.38 0.02 0.12 -0.04 3.20 3.68 3i1cA1 HIS 287 HD2 0.13 -0.01 -0.39 -0.04 6.97 6.65 3i1cA1 HIS 287 HE1 0.09 0.01 -0.04 -0.04 7.75 7.77 3i1cA1 GLU 288 H 0.00 0.00 0.06 -0.55 8.60 8.12 3i1cA1 GLU 288 HA 0.03 0.21 0.61 -0.75 4.29 4.39 3i1cA1 GLU 288 HB2 -0.06 -0.17 0.18 -0.04 2.09 2.01 3i1cA1 GLU 288 HB3 0.03 -0.01 0.11 -0.04 1.99 2.07 3i1cA1 GLU 288 HG2 0.02 0.10 -0.05 -0.04 2.34 2.37 3i1cA1 GLU 288 HG3 -0.03 0.07 0.09 -0.04 2.34 2.43 3i1cA1 ASN 289 H 0.06 -0.02 -0.10 -0.55 8.53 7.93 3i1cA1 ASN 289 HA 0.09 0.28 0.81 -0.75 4.76 5.18 3i1cA1 ASN 289 HB2 0.22 -0.04 -0.05 -0.04 2.88 2.97 3i1cA1 ASN 289 HB3 0.14 0.04 0.06 -0.04 2.79 3.00 3i1cA1 ASN 289 HD21 0.17 0.11 -0.03 -0.04 7.03 7.23 3i1cA1 ASN 289 HD22 0.26 -0.04 -0.07 -0.04 7.74 7.85 3i1cA1 ASN 290 H 0.12 -0.04 -0.34 -0.55 8.53 7.73 3i1cA1 ASN 290 HA 0.15 0.20 0.51 -0.75 4.76 4.86 3i1cA1 ASN 290 HB2 0.07 0.12 -0.07 -0.04 2.88 2.96 3i1cA1 ASN 290 HB3 0.07 0.05 0.00 -0.04 2.79 2.87 3i1cA1 ASN 290 HD21 0.09 0.06 -0.05 -0.04 7.03 7.10 3i1cA1 ASN 290 HD22 0.07 0.03 -0.21 -0.04 7.74 7.59 3i1cA1 ALA 291 H 0.10 0.17 0.09 -0.55 8.40 8.20 3i1cA1 ALA 291 HA 0.01 0.16 0.92 -0.75 4.34 4.67 3i1cA1 ALA 291 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 3i1cA1 VAL 292 H -0.09 0.81 0.39 -0.55 8.24 8.80 3i1cA1 VAL 292 HA 0.21 0.25 1.06 -0.75 4.13 4.90 3i1cA1 VAL 292 HB 0.13 -0.12 0.09 -0.04 2.12 2.18 3i1cA1 VAL 292 HG13 0.42 0.02 -0.20 -0.04 0.97 1.16 3i1cA1 VAL 292 HG23 0.14 -0.00 -0.22 -0.04 0.95 0.83 3i1cA1 TRP 293 H 0.46 0.79 0.36 -0.55 7.97 9.03 3i1cA1 TRP 293 HA 0.13 0.21 0.96 -0.75 4.62 5.17 3i1cA1 TRP 293 HB2 0.48 -0.00 -0.02 -0.04 3.23 3.64 3i1cA1 TRP 293 HB3 0.45 -0.01 -0.03 -0.04 3.23 3.59 3i1cA1 TRP 293 HD1 -0.20 0.09 -0.35 -0.04 7.22 6.72 3i1cA1 TRP 293 HE1 -0.17 -0.11 -0.23 -0.04 10.20 9.65 3i1cA1 TRP 293 HE3 0.29 -0.05 -0.64 -0.04 7.59 7.15 3i1cA1 TRP 293 HZ2 0.09 -0.03 -0.10 -0.04 7.44 7.36 3i1cA1 TRP 293 HZ3 0.13 0.13 -0.07 -0.04 7.13 7.28 3i1cA1 TRP 293 HH2 0.08 0.02 -0.04 -0.04 7.19 7.20 3i1cA1 LYS 294 H 0.26 0.52 0.34 -0.55 8.42 8.98 3i1cA1 LYS 294 HA -0.17 0.30 0.83 -0.75 4.32 4.53 3i1cA1 LYS 294 HB2 -0.84 -0.02 -0.02 -0.04 1.87 0.95 3i1cA1 LYS 294 HB3 -0.94 0.00 -0.11 -0.04 1.79 0.70 3i1cA1 LYS 294 HG2 -0.12 0.13 -0.05 -0.04 1.46 1.38 3i1cA1 LYS 294 HG3 -0.16 -0.06 -0.13 -0.04 1.46 1.07 3i1cA1 LYS 294 HD2 -0.39 -0.05 -0.12 -0.04 1.69 1.09 3i1cA1 LYS 294 HD3 -0.26 0.02 -0.12 -0.04 1.68 1.27 3i1cA1 LYS 294 HE2 0.00 0.02 -0.07 -0.04 2.99 2.89 3i1cA1 LYS 294 HE3 -0.03 0.05 -0.10 -0.04 2.99 2.87 3i1cA1 PHE 295 H -0.37 0.54 0.32 -0.55 8.34 8.28 3i1cA1 PHE 295 HA -0.25 0.19 0.68 -0.75 4.62 4.48 3i1cA1 PHE 295 HB2 -0.52 0.08 0.03 -0.04 3.15 2.71 3i1cA1 PHE 295 HB3 -1.30 -0.03 -0.19 -0.04 3.06 1.50 3i1cA1 PHE 295 HD2 -0.29 0.06 -0.23 -0.04 7.28 6.78 3i1cA1 PHE 295 HE2 0.09 -0.03 -0.19 -0.04 7.38 7.21 3i1cA1 PHE 295 HZ -0.18 -0.03 -0.16 -0.04 7.32 6.91 3i1cA1 GLU 296 H 0.04 0.20 0.15 -0.55 8.60 8.45 3i1cA1 GLU 296 HA -0.12 0.09 0.70 -0.75 4.29 4.20 3i1cA1 GLU 296 HB2 0.03 -0.02 0.14 -0.04 2.09 2.20 3i1cA1 GLU 296 HB3 0.01 0.10 -0.02 -0.04 1.99 2.05 3i1cA1 GLU 296 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.21 3i1cA1 GLU 296 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.29 3i1cA1 TRP 297 H 0.08 0.63 0.28 -0.55 7.97 8.42 3i1cA1 TRP 297 HA 0.10 0.11 0.68 -0.75 4.62 4.76 3i1cA1 TRP 297 HB2 -0.20 -0.00 0.06 -0.04 3.23 3.04 3i1cA1 TRP 297 HB3 0.12 0.20 0.17 -0.04 3.23 3.69 3i1cA1 TRP 297 HD1 0.36 0.28 -0.03 -0.04 7.22 7.79 3i1cA1 TRP 297 HE1 0.19 -0.05 -0.05 -0.04 10.20 10.25 3i1cA1 TRP 297 HE3 0.28 0.10 0.02 -0.04 7.59 7.95 3i1cA1 TRP 297 HZ2 0.14 -0.00 -0.10 -0.04 7.44 7.44 3i1cA1 TRP 297 HZ3 0.13 0.05 -0.08 -0.04 7.13 7.19 3i1cA1 TRP 297 HH2 0.10 0.04 -0.11 -0.04 7.19 7.18 3i1cA1 GLN 298 H -1.96 0.12 0.12 -0.55 8.47 6.21 3i1cA1 GLN 298 HA -0.34 0.12 0.37 -0.75 4.36 3.75 3i1cA1 GLN 298 HB2 -1.28 -0.03 0.05 -0.04 2.15 0.85 3i1cA1 GLN 298 HB3 -0.48 0.01 0.07 -0.04 2.02 1.59 3i1cA1 GLN 298 HG2 -0.38 0.03 -0.00 -0.04 2.40 2.02 3i1cA1 GLN 298 HG3 -1.02 -0.03 0.04 -0.04 2.39 1.34 3i1cA1 GLN 298 HE21 -0.11 0.03 -0.04 -0.04 6.97 6.81 3i1cA1 GLN 298 HE22 -0.15 0.00 -0.03 -0.04 7.69 7.47 3i1cA1 ARG 299 H -0.45 0.15 -0.19 -0.55 8.46 7.41 3i1cA1 ARG 299 HA -0.05 0.14 0.51 -0.75 4.34 4.18 3i1cA1 ARG 299 HB2 -0.00 -0.06 0.13 -0.04 1.90 1.92 3i1cA1 ARG 299 HB3 -0.10 0.12 -0.15 -0.04 1.80 1.63 3i1cA1 ARG 299 HG2 0.00 -0.09 -0.09 -0.04 1.67 1.45 3i1cA1 ARG 299 HG3 0.17 0.13 -0.13 -0.04 1.67 1.80 3i1cA1 ARG 299 HD2 0.19 -0.12 -0.06 -0.04 3.22 3.19 3i1cA1 ARG 299 HD3 0.06 0.02 -0.05 -0.04 3.22 3.20 3i1cA1 ASN 300 H 0.02 0.10 0.06 -0.55 8.53 8.17 3i1cA1 ASN 300 HA 0.06 0.23 0.29 -0.75 4.76 4.59 3i1cA1 ASN 300 HB2 -0.01 -0.06 0.06 -0.04 2.88 2.83 3i1cA1 ASN 300 HB3 -0.05 0.13 0.01 -0.04 2.79 2.84 3i1cA1 ASN 300 HD21 0.00 0.15 -0.17 -0.04 7.03 6.97 3i1cA1 ASN 300 HD22 -0.01 -0.01 -0.06 -0.04 7.74 7.62 3i1cA1 GLY 301 H -0.29 0.32 0.22 -0.55 8.43 8.13 3i1cA1 GLY 301 HA2 -1.29 0.00 0.74 -0.51 4.01 2.95 3i1cA1 GLY 301 HA3 -1.34 0.08 0.35 -0.51 4.01 2.59 3i1cA1 LYS 302 H -0.20 0.52 0.06 -0.55 8.42 8.25 3i1cA1 LYS 302 HA 0.02 0.01 0.33 -0.75 4.32 3.92 3i1cA1 LYS 302 HB2 0.12 0.11 -0.29 -0.04 1.87 1.78 3i1cA1 LYS 302 HB3 0.14 -0.01 0.00 -0.04 1.79 1.88 3i1cA1 LYS 302 HG2 0.12 -0.03 0.00 -0.04 1.46 1.52 3i1cA1 LYS 302 HG3 0.20 0.13 -0.10 -0.04 1.46 1.65 3i1cA1 LYS 302 HD2 0.08 -0.07 0.05 -0.04 1.69 1.71 3i1cA1 LYS 302 HD3 0.06 0.03 -0.00 -0.04 1.68 1.73 3i1cA1 LYS 302 HE2 0.13 -0.05 0.02 -0.04 2.99 3.06 3i1cA1 LYS 302 HE3 0.26 -0.01 0.01 -0.04 2.99 3.21 3i1cA1 LYS 303 H 0.08 0.11 0.12 -0.55 8.42 8.17 3i1cA1 LYS 303 HA 0.06 -0.04 0.38 -0.75 4.32 3.96 3i1cA1 LYS 303 HB2 0.01 0.00 0.14 -0.04 1.87 1.98 3i1cA1 LYS 303 HB3 0.04 0.01 0.06 -0.04 1.79 1.86 3i1cA1 LYS 303 HG2 0.01 0.12 -0.14 -0.04 1.46 1.41 3i1cA1 LYS 303 HG3 0.01 -0.05 0.04 -0.04 1.46 1.41 3i1cA1 LYS 303 HD2 -0.06 -0.02 -0.00 -0.04 1.69 1.57 3i1cA1 LYS 303 HD3 -0.15 -0.00 -0.06 -0.04 1.68 1.42 3i1cA1 LYS 303 HE2 -0.06 0.04 -0.31 -0.04 2.99 2.62 3i1cA1 LYS 303 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.84 3i1cA1 GLN 304 H 0.13 0.05 0.21 -0.55 8.47 8.31 3i1cA1 GLN 304 HA 0.26 0.17 0.67 -0.75 4.36 4.71 3i1cA1 GLN 304 HB2 0.19 -0.03 0.15 -0.04 2.15 2.42 3i1cA1 GLN 304 HB3 0.28 -0.07 0.18 -0.04 2.02 2.37 3i1cA1 GLN 304 HG2 0.21 0.02 0.14 -0.04 2.40 2.73 3i1cA1 GLN 304 HG3 0.16 0.15 0.08 -0.04 2.39 2.74 3i1cA1 GLN 304 HE21 0.34 0.36 -0.00 -0.04 6.97 7.64 3i1cA1 GLN 304 HE22 0.16 -0.05 -0.01 -0.04 7.69 7.75 3i1cA1 TYR 305 H 0.38 0.19 0.19 -0.55 8.29 8.50 3i1cA1 TYR 305 HA 0.19 0.11 0.34 -0.75 4.56 4.44 3i1cA1 TYR 305 HB2 0.17 0.06 -0.01 -0.04 3.06 3.24 3i1cA1 TYR 305 HB3 0.06 -0.01 0.13 -0.04 2.98 3.12 3i1cA1 TYR 305 HD2 -0.41 0.05 -0.04 -0.04 7.15 6.71 3i1cA1 TYR 305 HE2 -0.44 0.01 -0.09 -0.04 6.85 6.29 3i1cA1 CYS 306 H 0.16 0.06 -0.19 -0.55 8.50 7.97 3i1cA1 CYS 306 HA -0.19 0.05 0.22 -0.75 4.58 3.90 3i1cA1 CYS 306 HB2 0.06 0.05 -0.06 -0.04 2.97 2.97 3i1cA1 CYS 306 HB3 0.11 0.15 -0.21 -0.04 2.97 2.97 3i1cA1 GLU 307 H 0.03 0.27 -0.49 -0.55 8.60 7.86 3i1cA1 GLU 307 HA -0.00 0.13 0.64 -0.75 4.29 4.30 3i1cA1 GLU 307 HB2 0.03 0.14 0.07 -0.04 2.09 2.28 3i1cA1 GLU 307 HB3 0.00 -0.03 0.06 -0.04 1.99 1.98 3i1cA1 GLU 307 HG2 0.05 0.08 -0.03 -0.04 2.34 2.40 3i1cA1 GLU 307 HG3 0.09 -0.09 -0.00 -0.04 2.34 2.30 3i1cA1 THR 308 H -0.11 0.22 -0.23 -0.55 8.28 7.61 3i1cA1 THR 308 HA -0.10 0.03 0.44 -0.75 4.39 4.00 3i1cA1 THR 308 HB -0.16 -0.02 0.08 -0.04 4.32 4.17 3i1cA1 THR 308 HG23 -0.21 0.02 -0.06 -0.04 1.22 0.93 3i1cA1 LEU 309 H -0.09 0.14 0.15 -0.55 8.37 8.02 3i1cA1 LEU 309 HA -0.07 0.21 0.86 -0.75 4.35 4.60 3i1cA1 LEU 309 HB2 -0.00 -0.05 0.17 -0.04 1.64 1.72 3i1cA1 LEU 309 HB3 0.03 -0.08 0.03 -0.04 1.64 1.58 3i1cA1 LEU 309 HG -0.03 0.05 -0.07 -0.04 1.64 1.55 3i1cA1 LEU 309 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 3i1cA1 LEU 309 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 3i1cA1 LYS 310 H -0.11 0.22 0.14 -0.55 8.42 8.11 3i1cA1 LYS 310 HA -0.22 0.15 0.42 -0.75 4.32 3.91 3i1cA1 LYS 310 HB2 -0.23 0.03 0.07 -0.04 1.87 1.69 3i1cA1 LYS 310 HB3 -0.58 -0.01 0.04 -0.04 1.79 1.20 3i1cA1 LYS 310 HG2 -0.28 0.05 0.08 -0.04 1.46 1.27 3i1cA1 LYS 310 HG3 -0.25 -0.05 0.02 -0.04 1.46 1.14 3i1cA1 LYS 310 HD2 -1.43 -0.02 -0.07 -0.04 1.69 0.12 3i1cA1 LYS 310 HD3 -1.03 0.04 -0.12 -0.04 1.68 0.53 3i1cA1 LYS 310 HE2 -0.28 -0.01 -0.01 -0.04 2.99 2.65 3i1cA1 LYS 310 HE3 -0.22 0.02 0.02 -0.04 2.99 2.78 3i1cA1 PHE 311 H 0.05 0.01 -0.15 -0.55 8.34 7.68 3i1cA1 PHE 311 HA -0.01 0.27 0.78 -0.75 4.62 4.90 3i1cA1 PHE 311 HB2 -0.01 -0.03 0.03 -0.04 3.15 3.10 3i1cA1 PHE 311 HB3 -0.01 0.01 0.14 -0.04 3.06 3.16 3i1cA1 PHE 311 HD2 -0.01 0.01 -0.00 -0.04 7.28 7.23 3i1cA1 PHE 311 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.33 3i1cA1 PHE 311 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 3i1cA1 GLY 312 H 0.01 0.21 -0.50 -0.55 8.43 7.61 3i1cA1 GLY 312 HA2 0.08 0.01 0.55 -0.51 4.01 4.14 3i1cA1 GLY 312 HA3 0.04 0.01 0.29 -0.51 4.01 3.85 3i1cA1 ILE 313 H 0.07 0.06 0.15 -0.55 8.25 7.98 3i1cA1 ILE 313 HA -0.08 0.28 0.71 -0.75 4.18 4.33 3i1cA1 ILE 313 HB -0.21 0.01 0.14 -0.04 1.89 1.79 3i1cA1 ILE 313 HG12 -0.92 0.01 -0.23 -0.04 1.49 0.31 3i1cA1 ILE 313 HG13 -0.37 -0.01 -0.00 -0.04 1.21 0.79 3i1cA1 ILE 313 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.85 3i1cA1 ILE 313 HD13 0.08 -0.02 0.04 -0.04 0.88 0.94 3i1cA1 PHE 314 H 0.15 -0.02 -0.24 -0.55 8.34 7.68 3i1cA1 PHE 314 HA -0.02 0.27 0.74 -0.75 4.62 4.86 3i1cA1 PHE 314 HB2 -0.03 -0.03 0.05 -0.04 3.15 3.10 3i1cA1 PHE 314 HB3 -0.03 0.05 0.05 -0.04 3.06 3.09 3i1cA1 PHE 314 HD2 -0.01 -0.03 -0.02 -0.04 7.28 7.18 3i1cA1 PHE 314 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.31 3i1cA1 PHE 314 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25