============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. TYR 6 0.840 9.432 -18.302 -41.246 -99.200 -91.000 TYR 7 0.840 10.708 -17.061 -32.929 -99.200 -91.000 HIS 11 0.900 2.922 -7.756 -44.618 -99.200 -91.000 PHE 14 1.000 -2.569 -0.701 -47.822 -99.200 -91.000 TRP 16 1.040 4.315 -4.338 -43.841 -99.200 -91.000 TRP6 16 1.020 6.574 -4.455 -43.148 -99.200 -91.000 PHE 19 1.000 8.284 3.203 -36.188 -99.200 -91.000 PHE 45 1.000 12.090 -2.570 -40.861 -99.200 -91.000 PHE 54 1.000 16.126 5.721 -23.379 -99.200 -91.000 HIS 58 0.900 15.465 10.796 -22.502 -99.200 -91.000 TRP 59 1.040 21.573 12.573 -25.072 -99.200 -91.000 TRP6 59 1.020 20.819 10.556 -24.083 -99.200 -91.000 HIS 62 0.900 24.756 16.489 -28.123 -99.200 -91.000 PHE 65 1.000 24.660 10.623 -26.443 -99.200 -91.000 TYR 68 0.840 16.020 8.460 -39.047 -99.200 -91.000 TYR 70 0.840 14.343 6.015 -35.118 -99.200 -91.000 PHE 71 1.000 6.358 10.595 -40.783 -99.200 -91.000 PHE 79 1.000 7.903 -0.148 -32.517 -99.200 -91.000 TYR 80 0.840 16.631 -6.190 -35.541 -99.200 -91.000 PHE 85 1.000 21.219 5.007 -23.328 -99.200 -91.000 TYR 91 0.840 24.208 9.357 -20.692 -99.200 -91.000 TRP 94 1.040 23.397 15.010 -12.134 -99.200 -91.000 TRP6 94 1.020 24.480 16.113 -10.366 -99.200 -91.000 TRP 101 1.040 20.669 7.360 -17.684 -99.200 -91.000 TRP6 101 1.020 19.268 8.676 -19.053 -99.200 -91.000 PHE 108 1.000 11.142 5.622 -25.924 -99.200 -91.000 TYR 109 0.840 12.950 1.198 -26.836 -99.200 -91.000 TYR 113 0.840 8.054 -1.786 -27.543 -99.200 -91.000 PHE 166 1.000 5.248 21.578 -21.910 -99.200 -91.000 HIS 180 0.900 2.214 15.818 -29.090 -99.200 -91.000 PHE 184 1.000 8.006 15.539 -14.250 -99.200 -91.000 TYR 186 0.840 11.832 13.072 -10.736 -99.200 -91.000 HIS 189 0.900 17.828 9.230 -4.313 -99.200 -91.000 PHE 192 1.000 21.840 20.148 -7.849 -99.200 -91.000 PHE 201 1.000 15.239 19.137 -9.710 -99.200 -91.000 TYR 205 0.840 6.710 18.175 -18.288 -99.200 -91.000 PHE 210 1.000 -0.312 15.880 -17.768 -99.200 -91.000 TYR 211 0.840 0.879 18.234 -10.289 -99.200 -91.000 TYR 212 0.840 3.995 12.182 -13.613 -99.200 -91.000 TYR 214 0.840 11.345 14.779 -7.188 -99.200 -91.000 TYR 215 0.840 8.715 20.838 -2.830 -99.200 -91.000 HIS 223 0.900 20.795 15.800 -5.546 -99.200 -91.000 TYR 225 0.840 18.235 13.371 -16.416 -99.200 -91.000 TYR 229 0.840 10.784 7.905 -20.636 -99.200 -91.000 PHE 231 1.000 -2.445 9.525 -24.151 -99.200 -91.000 TYR 237 0.840 -0.116 19.928 -21.744 -99.200 -91.000 PHE 245 1.000 17.430 23.037 -8.856 -99.200 -91.000 TYR 248 0.840 12.116 24.333 -21.895 -99.200 -91.000 TYR 253 0.840 9.347 8.868 -30.487 -99.200 -91.000 TRP 271 1.040 25.871 -3.592 -28.513 -99.200 -91.000 TRP6 271 1.020 26.246 -2.511 -30.574 -99.200 -91.000 TYR 275 0.840 31.753 -4.966 -28.669 -99.200 -91.000 TYR 289 0.840 2.713 -3.426 -23.375 -99.200 -91.000 PHE 292 1.000 11.557 -10.021 -26.654 -99.200 -91.000 TYR 293 0.840 7.602 -12.110 -33.273 -99.200 -91.000 TYR 299 0.840 23.638 -9.377 -34.509 -99.200 -91.000 HIS 309 0.900 26.318 -3.637 -38.141 -99.200 -91.000 TYR 339 0.840 -8.451 -28.499 -38.196 -99.200 -91.000 TYR 345 0.840 1.069 -20.966 -25.627 -99.200 -91.000 TYR 349 0.840 -1.740 -8.329 -35.475 -99.200 -91.000 PHE 355 1.000 -2.216 -28.102 -29.951 -99.200 -91.000 TYR 356 0.840 -1.842 -31.498 -33.982 -99.200 -91.000 PHE 359 1.000 -11.290 -27.844 -33.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i27A1 THR 16 HA 0.02 -0.07 0.20 -0.75 4.39 3.78 3i27A1 THR 16 HB -0.00 -0.01 0.07 -0.04 4.32 4.34 3i27A1 THR 16 HG23 -0.01 -0.02 0.04 -0.04 1.22 1.19 3i27A1 PRO 17 HA 0.07 0.13 0.52 -0.51 4.44 4.65 3i27A1 PRO 17 HB2 -0.04 -0.01 -0.05 -0.04 2.28 2.14 3i27A1 PRO 17 HB3 0.00 -0.02 0.01 -0.04 2.02 1.98 3i27A1 PRO 17 HG2 -0.04 0.00 0.05 -0.04 2.03 2.00 3i27A1 PRO 17 HG3 0.01 -0.00 0.04 -0.04 2.03 2.03 3i27A1 PRO 17 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 3i27A1 PRO 17 HD3 0.04 0.08 0.14 -0.04 3.65 3.87 3i27A1 VAL 18 H 0.04 0.55 0.40 -0.55 8.24 8.68 3i27A1 VAL 18 HA 0.01 0.17 0.84 -0.75 4.13 4.39 3i27A1 VAL 18 HB 0.01 -0.00 0.07 -0.04 2.12 2.15 3i27A1 VAL 18 HG13 -0.01 0.05 -0.22 -0.04 0.97 0.76 3i27A1 VAL 18 HG23 0.02 0.03 -0.14 -0.04 0.95 0.81 3i27A1 THR 19 H 0.03 0.33 0.15 -0.55 8.28 8.23 3i27A1 THR 19 HA 0.05 0.01 0.84 -0.75 4.39 4.54 3i27A1 THR 19 HB 0.03 0.02 0.05 -0.04 4.32 4.37 3i27A1 THR 19 HG23 0.02 0.05 -0.09 -0.04 1.22 1.16 3i27A1 PRO 20 HA 0.06 0.30 0.19 -0.51 4.44 4.47 3i27A1 PRO 20 HB2 0.07 0.06 -0.17 -0.04 2.28 2.20 3i27A1 PRO 20 HB3 0.07 0.03 -0.61 -0.04 2.02 1.47 3i27A1 PRO 20 HG2 0.06 0.01 -0.17 -0.04 2.03 1.89 3i27A1 PRO 20 HG3 0.05 0.07 -0.23 -0.04 2.03 1.87 3i27A1 PRO 20 HD2 0.06 0.03 0.09 -0.04 3.68 3.82 3i27A1 PRO 20 HD3 0.06 0.06 0.01 -0.04 3.65 3.74 3i27A1 TYR 21 H 0.12 0.59 0.29 -0.55 8.29 8.74 3i27A1 TYR 21 HA 0.01 0.05 0.83 -0.75 4.56 4.69 3i27A1 TYR 21 HB2 -0.04 0.03 0.13 -0.04 3.06 3.14 3i27A1 TYR 21 HB3 -0.07 -0.03 0.22 -0.04 2.98 3.05 3i27A1 TYR 21 HD2 -0.08 -0.01 -0.16 -0.04 7.15 6.86 3i27A1 TYR 21 HE2 -0.07 0.02 -0.02 -0.04 6.85 6.73 3i27A1 TYR 22 H -0.32 0.08 0.13 -0.55 8.29 7.64 3i27A1 TYR 22 HA -0.10 0.16 0.24 -0.75 4.56 4.11 3i27A1 TYR 22 HB2 -0.14 0.05 0.11 -0.04 3.06 3.03 3i27A1 TYR 22 HB3 -0.26 -0.10 0.16 -0.04 2.98 2.74 3i27A1 TYR 22 HD2 -0.05 0.04 -0.10 -0.04 7.15 7.00 3i27A1 TYR 22 HE2 0.02 0.09 0.03 -0.04 6.85 6.94 3i27A1 GLY 23 H -0.68 0.17 0.18 -0.55 8.43 7.56 3i27A1 GLY 23 HA2 -0.97 -0.11 0.38 -0.51 4.01 2.79 3i27A1 GLY 23 HA3 -0.41 0.30 0.73 -0.51 4.01 4.12 3i27A1 PRO 24 HA -0.40 0.10 0.45 -0.51 4.44 4.07 3i27A1 PRO 24 HB2 -0.12 0.07 -0.04 -0.04 2.28 2.15 3i27A1 PRO 24 HB3 -0.06 -0.02 0.01 -0.04 2.02 1.91 3i27A1 PRO 24 HG2 -0.17 0.04 -0.09 -0.04 2.03 1.76 3i27A1 PRO 24 HG3 -0.12 -0.03 -0.06 -0.04 2.03 1.77 3i27A1 PRO 24 HD2 -0.37 0.18 -0.01 -0.04 3.68 3.43 3i27A1 PRO 24 HD3 -0.57 0.04 0.06 -0.04 3.65 3.13 3i27A1 GLY 25 H -0.11 0.27 0.12 -0.55 8.43 8.16 3i27A1 GLY 25 HA2 -0.25 0.17 0.20 -0.51 4.01 3.61 3i27A1 GLY 25 HA3 -0.19 0.06 0.15 -0.51 4.01 3.53 3i27A1 HIS 26 H -0.45 0.43 0.09 -0.55 8.41 7.93 3i27A1 HIS 26 HA -0.11 0.04 0.47 -0.75 4.63 4.28 3i27A1 HIS 26 HB2 -0.24 -0.06 0.00 -0.04 3.26 2.93 3i27A1 HIS 26 HB3 -0.89 0.03 -0.19 -0.04 3.20 2.11 3i27A1 HIS 26 HD2 -0.83 -0.05 -0.05 -0.04 6.97 5.99 3i27A1 HIS 26 HE1 0.11 -0.10 -0.18 -0.04 7.75 7.53 3i27A1 ILE 27 H 0.11 0.05 0.05 -0.55 8.25 7.92 3i27A1 ILE 27 HA -0.10 0.39 0.74 -0.75 4.18 4.46 3i27A1 ILE 27 HB 0.15 -0.07 0.03 -0.04 1.89 1.96 3i27A1 ILE 27 HG12 -0.07 -0.00 -0.50 -0.04 1.49 0.87 3i27A1 ILE 27 HG13 -0.07 -0.06 -0.35 -0.04 1.21 0.69 3i27A1 ILE 27 HG23 0.05 0.01 -0.01 -0.04 0.93 0.93 3i27A1 ILE 27 HD13 0.02 0.02 -0.22 -0.04 0.88 0.67 3i27A1 THR 28 H 0.23 0.01 0.05 -0.55 8.28 8.02 3i27A1 THR 28 HA 0.23 0.26 0.86 -0.75 4.39 4.98 3i27A1 THR 28 HB 0.33 -0.05 0.15 -0.04 4.32 4.70 3i27A1 THR 28 HG23 0.16 0.02 -0.07 -0.04 1.22 1.29 3i27A1 PHE 29 H 0.56 0.13 0.14 -0.55 8.34 8.62 3i27A1 PHE 29 HA 0.25 0.19 0.54 -0.75 4.62 4.84 3i27A1 PHE 29 HB2 0.08 0.04 0.14 -0.04 3.15 3.37 3i27A1 PHE 29 HB3 0.09 -0.01 0.14 -0.04 3.06 3.25 3i27A1 PHE 29 HD2 0.04 -0.04 0.04 -0.04 7.28 7.28 3i27A1 PHE 29 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 3i27A1 PHE 29 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 3i27A1 ASP 30 H 0.06 -0.03 -0.44 -0.55 8.40 7.45 3i27A1 ASP 30 HA -0.68 0.23 0.54 -0.75 4.63 3.97 3i27A1 ASP 30 HB2 -0.61 -0.02 0.05 -0.04 2.71 2.10 3i27A1 ASP 30 HB3 -0.10 -0.05 0.23 -0.04 2.70 2.74 3i27A1 TRP 31 H -0.30 0.47 0.17 -0.55 7.97 7.76 3i27A1 TRP 31 HA -0.13 0.20 1.01 -0.75 4.62 4.95 3i27A1 TRP 31 HB2 -0.08 0.04 0.01 -0.04 3.23 3.16 3i27A1 TRP 31 HB3 -0.05 -0.11 -0.20 -0.04 3.23 2.83 3i27A1 TRP 31 HD1 -0.40 0.05 -0.12 -0.04 7.22 6.70 3i27A1 TRP 31 HE1 -0.63 -0.01 -0.04 -0.04 10.20 9.48 3i27A1 TRP 31 HE3 -0.21 0.11 -0.24 -0.04 7.59 7.20 3i27A1 TRP 31 HZ2 -0.11 0.00 -0.06 -0.04 7.44 7.23 3i27A1 TRP 31 HZ3 -0.31 -0.06 -0.26 -0.04 7.13 6.45 3i27A1 TRP 31 HH2 0.10 -0.06 -0.12 -0.04 7.19 7.08 3i27A1 CYS 32 H 0.09 0.53 0.36 -0.55 8.50 8.93 3i27A1 CYS 32 HA -0.87 0.23 0.68 -0.75 4.58 3.87 3i27A1 CYS 32 HB2 -0.60 -0.01 0.18 -0.04 2.97 2.50 3i27A1 CYS 32 HB3 -0.42 0.28 -0.13 -0.04 2.97 2.66 3i27A1 GLY 33 H -0.82 0.67 0.40 -0.55 8.43 8.13 3i27A1 GLY 33 HA2 -0.53 0.29 1.05 -0.51 4.01 4.32 3i27A1 GLY 33 HA3 -1.87 -0.03 0.29 -0.51 4.01 1.89 3i27A1 PHE 34 H -0.04 0.62 0.39 -0.55 8.34 8.75 3i27A1 PHE 34 HA 0.20 0.31 0.94 -0.75 4.62 5.31 3i27A1 PHE 34 HB2 -0.20 -0.07 0.14 -0.04 3.15 2.98 3i27A1 PHE 34 HB3 0.10 -0.07 0.03 -0.04 3.06 3.09 3i27A1 PHE 34 HD2 -0.38 -0.02 -0.13 -0.04 7.28 6.71 3i27A1 PHE 34 HE2 -0.04 0.03 -0.19 -0.04 7.38 7.14 3i27A1 PHE 34 HZ -0.01 0.15 -0.07 -0.04 7.32 7.36 3i27A1 GLY 35 H 0.56 0.66 0.23 -0.55 8.43 9.33 3i27A1 GLY 35 HA2 0.32 0.13 0.52 -0.51 4.01 4.46 3i27A1 GLY 35 HA3 0.35 0.03 0.18 -0.51 4.01 4.06 3i27A1 ASP 36 H 0.06 0.17 0.06 -0.55 8.40 8.15 3i27A1 ASP 36 HA 0.09 0.28 0.66 -0.75 4.63 4.91 3i27A1 ASP 36 HB2 0.02 -0.09 0.28 -0.04 2.71 2.88 3i27A1 ASP 36 HB3 0.09 0.11 -0.00 -0.04 2.70 2.85 3i27A1 SER 37 H 0.03 0.13 0.17 -0.55 8.46 8.25 3i27A1 SER 37 HA 0.02 0.06 0.35 -0.75 4.49 4.16 3i27A1 SER 37 HB2 0.12 0.11 0.07 -0.04 3.95 4.20 3i27A1 SER 37 HB3 0.10 -0.10 0.22 -0.04 3.93 4.12 3i27A1 ARG 38 H 0.02 0.02 -0.27 -0.55 8.46 7.68 3i27A1 ARG 38 HA 0.16 0.40 0.47 -0.75 4.34 4.61 3i27A1 ARG 38 HB2 0.01 0.03 0.05 -0.04 1.90 1.94 3i27A1 ARG 38 HB3 0.26 -0.06 0.18 -0.04 1.80 2.14 3i27A1 ARG 38 HG2 0.17 -0.02 0.10 -0.04 1.67 1.87 3i27A1 ARG 38 HG3 0.05 -0.07 0.06 -0.04 1.67 1.66 3i27A1 ARG 38 HD2 -0.26 -0.10 0.05 -0.04 3.22 2.87 3i27A1 ARG 38 HD3 0.08 0.02 0.04 -0.04 3.22 3.32 3i27A1 SER 39 H -0.00 0.37 -0.58 -0.55 8.46 7.71 3i27A1 SER 39 HA -0.13 0.12 0.40 -0.75 4.49 4.12 3i27A1 SER 39 HB2 -0.78 0.09 0.03 -0.04 3.95 3.25 3i27A1 SER 39 HB3 -0.40 0.06 -0.13 -0.04 3.93 3.41 3i27A1 ASP 40 H -0.01 0.40 -0.15 -0.55 8.40 8.09 3i27A1 ASP 40 HA -0.03 0.23 0.68 -0.75 4.63 4.75 3i27A1 ASP 40 HB2 -0.05 0.04 -0.34 -0.04 2.71 2.33 3i27A1 ASP 40 HB3 -0.02 0.02 0.18 -0.04 2.70 2.84 3i27A1 CYS 41 H -0.02 0.32 0.07 -0.55 8.50 8.33 3i27A1 CYS 41 HA -0.01 0.06 0.31 -0.75 4.58 4.19 3i27A1 CYS 41 HB2 -0.01 0.04 0.07 -0.04 2.97 3.03 3i27A1 CYS 41 HB3 -0.00 0.05 0.04 -0.04 2.97 3.02 3i27A1 THR 42 H -0.02 -0.01 -0.38 -0.55 8.28 7.32 3i27A1 THR 42 HA -0.01 0.20 0.63 -0.75 4.39 4.45 3i27A1 THR 42 HB -0.01 0.02 0.07 -0.04 4.32 4.36 3i27A1 THR 42 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 3i27A1 ASN 43 H -0.03 0.29 -0.26 -0.55 8.53 7.99 3i27A1 ASN 43 HA -0.03 0.07 0.49 -0.75 4.76 4.54 3i27A1 ASN 43 HB2 -0.03 -0.03 0.17 -0.04 2.88 2.95 3i27A1 ASN 43 HB3 -0.03 0.02 0.09 -0.04 2.79 2.83 3i27A1 ASN 43 HD21 -0.11 -0.00 0.01 -0.04 7.03 6.89 3i27A1 ASN 43 HD22 -0.04 -0.09 0.08 -0.04 7.74 7.65 3i27A1 PRO 44 HA -0.02 0.17 0.35 -0.51 4.44 4.44 3i27A1 PRO 44 HB2 -0.02 -0.02 0.01 -0.04 2.28 2.21 3i27A1 PRO 44 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 3i27A1 PRO 44 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 3i27A1 PRO 44 HG3 -0.02 0.10 0.12 -0.04 2.03 2.20 3i27A1 PRO 44 HD2 -0.04 0.00 0.20 -0.04 3.68 3.80 3i27A1 PRO 44 HD3 -0.03 0.16 0.27 -0.04 3.65 4.01 3i27A1 GLN 45 H -0.04 -0.00 -0.35 -0.55 8.47 7.53 3i27A1 GLN 45 HA -0.02 0.24 0.71 -0.75 4.36 4.53 3i27A1 GLN 45 HB2 -0.07 -0.06 -0.07 -0.04 2.15 1.91 3i27A1 GLN 45 HB3 -0.03 -0.03 0.07 -0.04 2.02 1.98 3i27A1 GLN 45 HG2 -0.06 -0.04 -0.05 -0.04 2.40 2.21 3i27A1 GLN 45 HG3 -0.06 -0.01 -0.04 -0.04 2.39 2.24 3i27A1 GLN 45 HE21 -0.02 0.04 -0.07 -0.04 6.97 6.88 3i27A1 GLN 45 HE22 -0.03 -0.04 -0.08 -0.04 7.69 7.50 3i27A1 SER 46 H -0.02 0.60 -0.35 -0.55 8.46 8.15 3i27A1 SER 46 HA 0.00 -0.27 0.41 -0.75 4.49 3.88 3i27A1 SER 46 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.92 3i27A1 SER 46 HB3 -0.01 0.27 0.03 -0.04 3.93 4.19 3i27A1 PRO 47 HA 0.01 -0.01 0.31 -0.51 4.44 4.24 3i27A1 PRO 47 HB2 0.01 0.04 0.07 -0.04 2.28 2.36 3i27A1 PRO 47 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 3i27A1 PRO 47 HG2 0.01 0.04 0.00 -0.04 2.03 2.04 3i27A1 PRO 47 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 3i27A1 PRO 47 HD2 0.00 0.10 0.02 -0.04 3.68 3.76 3i27A1 PRO 47 HD3 0.00 0.17 0.47 -0.04 3.65 4.25 3i27A1 MET 48 H 0.01 0.40 0.12 -0.55 8.47 8.45 3i27A1 MET 48 HA 0.03 0.15 0.45 -0.75 4.52 4.40 3i27A1 MET 48 HB2 0.01 0.16 0.06 -0.04 2.15 2.34 3i27A1 MET 48 HB3 0.03 -0.08 -0.12 -0.04 2.03 1.81 3i27A1 MET 48 HG2 0.01 -0.03 0.01 -0.04 2.63 2.59 3i27A1 MET 48 HG3 0.01 0.02 -0.03 -0.04 2.56 2.51 3i27A1 MET 48 HE3 0.02 -0.01 -0.15 -0.04 2.10 1.92 3i27A1 SER 49 H 0.02 0.16 -0.39 -0.55 8.46 7.70 3i27A1 SER 49 HA 0.12 0.02 0.50 -0.75 4.49 4.37 3i27A1 SER 49 HB2 -0.06 -0.04 -0.04 -0.04 3.95 3.77 3i27A1 SER 49 HB3 -0.09 -0.03 -0.11 -0.04 3.93 3.67 3i27A1 LEU 50 H 0.05 0.39 -0.49 -0.55 8.37 7.78 3i27A1 LEU 50 HA 0.07 0.05 0.48 -0.75 4.35 4.20 3i27A1 LEU 50 HB2 0.02 0.18 0.05 -0.04 1.64 1.85 3i27A1 LEU 50 HB3 0.00 0.02 0.00 -0.04 1.64 1.62 3i27A1 LEU 50 HG 0.01 -0.19 -0.12 -0.04 1.64 1.31 3i27A1 LEU 50 HD13 -0.00 0.03 -0.04 -0.04 0.93 0.88 3i27A1 LEU 50 HD23 -0.02 0.01 -0.39 -0.04 0.89 0.45 3i27A1 ASP 51 H 0.09 0.64 0.34 -0.55 8.40 8.92 3i27A1 ASP 51 HA 0.04 0.16 0.84 -0.75 4.63 4.91 3i27A1 ASP 51 HB2 0.27 0.08 0.06 -0.04 2.71 3.08 3i27A1 ASP 51 HB3 0.01 -0.01 0.01 -0.04 2.70 2.68 3i27A1 ILE 52 H -0.02 0.08 0.07 -0.55 8.25 7.83 3i27A1 ILE 52 HA -0.04 0.25 0.81 -0.75 4.18 4.45 3i27A1 ILE 52 HB -0.04 0.12 -0.01 -0.04 1.89 1.91 3i27A1 ILE 52 HG12 -0.21 -0.04 0.07 -0.04 1.49 1.27 3i27A1 ILE 52 HG13 -0.09 -0.07 -0.33 -0.04 1.21 0.68 3i27A1 ILE 52 HG23 -0.23 -0.01 -0.14 -0.04 0.93 0.51 3i27A1 ILE 52 HD13 -0.38 0.02 -0.24 -0.04 0.88 0.23 3i27A1 PRO 53 HA 0.01 0.06 0.54 -0.51 4.44 4.54 3i27A1 PRO 53 HB2 0.05 -0.07 -0.02 -0.04 2.28 2.20 3i27A1 PRO 53 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 3i27A1 PRO 53 HG2 0.03 0.14 -0.05 -0.04 2.03 2.12 3i27A1 PRO 53 HG3 0.00 0.08 -0.05 -0.04 2.03 2.03 3i27A1 PRO 53 HD2 0.05 0.12 0.09 -0.04 3.68 3.90 3i27A1 PRO 53 HD3 -0.00 0.19 0.01 -0.04 3.65 3.80 3i27A1 GLN 54 H 0.01 0.19 0.17 -0.55 8.47 8.29 3i27A1 GLN 54 HA 0.00 0.06 0.28 -0.75 4.36 3.95 3i27A1 GLN 54 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 3i27A1 GLN 54 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 3i27A1 GLN 54 HG2 0.01 0.02 -0.16 -0.04 2.40 2.23 3i27A1 GLN 54 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 3i27A1 GLN 54 HE21 0.00 0.03 -0.02 -0.04 6.97 6.95 3i27A1 GLN 54 HE22 0.00 0.02 -0.04 -0.04 7.69 7.63 3i27A1 GLN 55 H 0.03 0.06 -0.30 -0.55 8.47 7.72 3i27A1 GLN 55 HA 0.03 0.10 0.39 -0.75 4.36 4.13 3i27A1 GLN 55 HB2 0.04 0.05 0.06 -0.04 2.15 2.27 3i27A1 GLN 55 HB3 0.03 -0.03 0.05 -0.04 2.02 2.02 3i27A1 GLN 55 HG2 0.07 0.04 -0.25 -0.04 2.40 2.22 3i27A1 GLN 55 HG3 0.06 0.07 -0.11 -0.04 2.39 2.37 3i27A1 GLN 55 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.93 3i27A1 GLN 55 HE22 0.03 0.07 -0.03 -0.04 7.69 7.72 3i27A1 LEU 56 H 0.08 0.40 -0.45 -0.55 8.37 7.85 3i27A1 LEU 56 HA 0.13 0.19 0.84 -0.75 4.35 4.75 3i27A1 LEU 56 HB2 0.20 0.10 -0.02 -0.04 1.64 1.89 3i27A1 LEU 56 HB3 0.46 -0.03 0.05 -0.04 1.64 2.08 3i27A1 LEU 56 HG 0.15 -0.12 -0.13 -0.04 1.64 1.50 3i27A1 LEU 56 HD13 0.28 0.02 -0.14 -0.04 0.93 1.05 3i27A1 LEU 56 HD23 0.31 0.04 -0.14 -0.04 0.89 1.06 3i27A1 CYS 57 H 0.04 0.39 -0.27 -0.55 8.50 8.12 3i27A1 CYS 57 HA 0.04 0.03 0.37 -0.75 4.58 4.27 3i27A1 CYS 57 HB2 0.01 0.19 0.13 -0.04 2.97 3.26 3i27A1 CYS 57 HB3 0.01 -0.09 -0.00 -0.04 2.97 2.85 3i27A1 PRO 58 HA -0.03 0.09 0.47 -0.51 4.44 4.45 3i27A1 PRO 58 HB2 -0.07 0.06 -0.03 -0.04 2.28 2.20 3i27A1 PRO 58 HB3 -0.05 -0.02 0.10 -0.04 2.02 2.02 3i27A1 PRO 58 HG2 -0.01 0.05 0.03 -0.04 2.03 2.06 3i27A1 PRO 58 HG3 -0.01 -0.03 0.01 -0.04 2.03 1.96 3i27A1 PRO 58 HD2 0.01 0.29 -0.27 -0.04 3.68 3.68 3i27A1 PRO 58 HD3 0.01 0.06 -0.00 -0.04 3.65 3.67 3i27A1 LYS 59 H -0.06 0.41 -0.46 -0.55 8.42 7.76 3i27A1 LYS 59 HA -0.48 0.11 0.67 -0.75 4.32 3.87 3i27A1 LYS 59 HB2 -0.30 0.17 0.05 -0.04 1.87 1.75 3i27A1 LYS 59 HB3 -1.54 -0.08 0.02 -0.04 1.79 0.15 3i27A1 LYS 59 HG2 -0.25 -0.04 0.00 -0.04 1.46 1.13 3i27A1 LYS 59 HG3 -0.62 -0.01 -0.00 -0.04 1.46 0.79 3i27A1 LYS 59 HD2 -0.99 0.10 0.14 -0.04 1.69 0.90 3i27A1 LYS 59 HD3 -0.44 -0.05 -0.02 -0.04 1.68 1.13 3i27A1 LYS 59 HE2 -0.34 -0.03 0.02 -0.04 2.99 2.60 3i27A1 LYS 59 HE3 -1.42 0.06 0.08 -0.04 2.99 1.67 3i27A1 PHE 60 H 0.11 0.40 -0.17 -0.55 8.34 8.13 3i27A1 PHE 60 HA -0.22 0.15 0.87 -0.75 4.62 4.67 3i27A1 PHE 60 HB2 -0.02 0.13 0.09 -0.04 3.15 3.30 3i27A1 PHE 60 HB3 0.01 -0.13 -0.29 -0.04 3.06 2.60 3i27A1 PHE 60 HD2 0.06 0.06 -0.35 -0.04 7.28 7.00 3i27A1 PHE 60 HE2 0.28 0.01 -0.17 -0.04 7.38 7.46 3i27A1 PHE 60 HZ 0.20 0.00 -0.14 -0.04 7.32 7.34 3i27A1 SER 61 H -0.16 0.71 0.30 -0.55 8.46 8.77 3i27A1 SER 61 HA 0.12 0.15 0.81 -0.75 4.49 4.82 3i27A1 SER 61 HB2 -0.10 0.29 0.12 -0.04 3.95 4.21 3i27A1 SER 61 HB3 -0.01 -0.04 0.26 -0.04 3.93 4.10 3i27A1 SER 62 H 0.07 0.37 0.03 -0.55 8.46 8.38 3i27A1 SER 62 HA 0.23 0.26 0.66 -0.75 4.49 4.88 3i27A1 SER 62 HB2 0.04 0.10 -0.42 -0.04 3.95 3.63 3i27A1 SER 62 HB3 0.07 -0.02 -0.57 -0.04 3.93 3.37 3i27A1 LYS 63 H -0.11 0.34 -0.00 -0.55 8.42 8.09 3i27A1 LYS 63 HA -0.33 0.11 0.60 -0.75 4.32 3.94 3i27A1 LYS 63 HB2 -1.68 0.09 -0.25 -0.04 1.87 -0.02 3i27A1 LYS 63 HB3 -0.53 -0.06 -0.12 -0.04 1.79 1.04 3i27A1 LYS 63 HG2 -0.14 0.04 -0.21 -0.04 1.46 1.10 3i27A1 LYS 63 HG3 -0.13 0.19 -0.32 -0.04 1.46 1.16 3i27A1 LYS 63 HD2 -0.09 0.02 -0.03 -0.04 1.69 1.55 3i27A1 LYS 63 HD3 -0.23 -0.08 0.07 -0.04 1.68 1.40 3i27A1 LYS 63 HE2 -0.29 -0.01 -0.06 -0.04 2.99 2.59 3i27A1 LYS 63 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 3i27A1 SER 64 H -0.09 0.20 -0.00 -0.55 8.46 8.01 3i27A1 SER 64 HA 0.01 -0.22 0.51 -0.75 4.49 4.04 3i27A1 SER 64 HB2 -0.03 0.09 0.10 -0.04 3.95 4.07 3i27A1 SER 64 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 3i27A1 SER 65 H 0.05 -0.06 0.28 -0.55 8.46 8.19 3i27A1 SER 65 HA 0.07 -0.04 0.37 -0.75 4.49 4.14 3i27A1 SER 65 HB2 0.02 0.26 0.06 -0.04 3.95 4.25 3i27A1 SER 65 HB3 0.02 0.03 0.17 -0.04 3.93 4.11 3i27A1 SER 66 H 0.07 0.29 -0.29 -0.55 8.46 7.99 3i27A1 SER 66 HA 0.17 0.29 0.86 -0.75 4.49 5.05 3i27A1 SER 66 HB2 0.11 0.04 -0.21 -0.04 3.95 3.84 3i27A1 SER 66 HB3 0.22 -0.06 -0.06 -0.04 3.93 3.98 3i27A1 SER 67 H 0.33 0.35 0.21 -0.55 8.46 8.80 3i27A1 SER 67 HA 0.33 0.15 0.22 -0.75 4.49 4.43 3i27A1 SER 67 HB2 0.32 -0.05 0.15 -0.04 3.95 4.33 3i27A1 SER 67 HB3 0.24 0.01 -0.05 -0.04 3.93 4.08 3i27A1 MET 68 H 0.16 0.15 0.05 -0.55 8.47 8.28 3i27A1 MET 68 HA 0.04 0.18 0.46 -0.75 4.52 4.44 3i27A1 MET 68 HB2 0.23 -0.04 0.02 -0.04 2.15 2.33 3i27A1 MET 68 HB3 0.07 0.12 -0.04 -0.04 2.03 2.14 3i27A1 MET 68 HG2 -1.11 0.05 -0.05 -0.04 2.63 1.48 3i27A1 MET 68 HG3 -0.31 -0.10 -0.03 -0.04 2.56 2.08 3i27A1 MET 68 HE3 -0.42 0.02 -0.12 -0.04 2.10 1.54 3i27A1 PHE 69 H 0.25 0.01 -0.13 -0.55 8.34 7.93 3i27A1 PHE 69 HA -1.28 0.17 0.44 -0.75 4.62 3.20 3i27A1 PHE 69 HB2 -0.37 0.03 0.07 -0.04 3.15 2.83 3i27A1 PHE 69 HB3 0.04 -0.09 0.07 -0.04 3.06 3.04 3i27A1 PHE 69 HD2 -0.67 -0.01 -0.05 -0.04 7.28 6.50 3i27A1 PHE 69 HE2 -0.34 0.04 -0.15 -0.04 7.38 6.89 3i27A1 PHE 69 HZ 0.32 -0.01 -0.15 -0.04 7.32 7.43 3i27A1 LEU 70 H 0.24 -0.05 -0.23 -0.55 8.37 7.78 3i27A1 LEU 70 HA 0.29 0.08 0.28 -0.75 4.35 4.24 3i27A1 LEU 70 HB2 0.35 -0.06 0.01 -0.04 1.64 1.90 3i27A1 LEU 70 HB3 0.29 -0.09 0.09 -0.04 1.64 1.89 3i27A1 LEU 70 HG 0.38 0.00 -0.01 -0.04 1.64 1.97 3i27A1 LEU 70 HD13 0.07 0.02 0.02 -0.04 0.93 1.00 3i27A1 LEU 70 HD23 0.34 0.03 -0.33 -0.04 0.89 0.89 3i27A1 SER 71 H 0.22 0.43 -0.22 -0.55 8.46 8.34 3i27A1 SER 71 HA 0.19 0.21 0.40 -0.75 4.49 4.54 3i27A1 SER 71 HB2 0.38 0.02 0.14 -0.04 3.95 4.45 3i27A1 SER 71 HB3 0.21 0.13 0.14 -0.04 3.93 4.37 3i27A1 LEU 72 H -0.13 0.27 -0.37 -0.55 8.37 7.59 3i27A1 LEU 72 HA -0.24 0.03 0.40 -0.75 4.35 3.79 3i27A1 LEU 72 HB2 -0.18 -0.01 0.06 -0.04 1.64 1.46 3i27A1 LEU 72 HB3 -0.67 0.08 0.12 -0.04 1.64 1.13 3i27A1 LEU 72 HG -0.54 0.05 -0.30 -0.04 1.64 0.81 3i27A1 LEU 72 HD13 -0.14 0.01 -0.11 -0.04 0.93 0.65 3i27A1 LEU 72 HD23 -0.04 -0.03 -0.14 -0.04 0.89 0.64 3i27A1 HIS 73 H -0.34 0.27 -0.16 -0.55 8.41 7.64 3i27A1 HIS 73 HA -0.47 0.25 0.40 -0.75 4.63 4.05 3i27A1 HIS 73 HB2 -1.11 0.00 0.08 -0.04 3.26 2.20 3i27A1 HIS 73 HB3 -1.84 -0.10 0.01 -0.04 3.20 1.22 3i27A1 HIS 73 HD2 -1.41 -0.04 -0.09 -0.04 6.97 5.39 3i27A1 HIS 73 HE1 -0.02 -0.06 -0.11 -0.04 7.75 7.53 3i27A1 TRP 74 H 0.11 0.56 -0.05 -0.55 7.97 8.05 3i27A1 TRP 74 HA -0.09 -0.05 0.97 -0.75 4.62 4.69 3i27A1 TRP 74 HB2 -0.00 0.01 -0.03 -0.04 3.23 3.17 3i27A1 TRP 74 HB3 -0.09 0.19 -0.09 -0.04 3.23 3.19 3i27A1 TRP 74 HD1 -0.66 0.03 -0.16 -0.04 7.22 6.39 3i27A1 TRP 74 HE1 -0.65 0.33 -0.57 -0.04 10.20 9.28 3i27A1 TRP 74 HE3 -0.09 0.20 0.08 -0.04 7.59 7.74 3i27A1 TRP 74 HZ2 -1.31 0.01 -0.14 -0.04 7.44 5.97 3i27A1 TRP 74 HZ3 -0.70 -0.08 -0.09 -0.04 7.13 6.22 3i27A1 TRP 74 HH2 -1.43 -0.07 -0.12 -0.04 7.19 5.54 3i27A1 ASN 75 H 0.15 0.06 0.04 -0.55 8.53 8.23 3i27A1 ASN 75 HA 0.05 0.17 0.67 -0.75 4.76 4.90 3i27A1 ASN 75 HB2 -0.05 0.03 0.07 -0.04 2.88 2.89 3i27A1 ASN 75 HB3 -0.05 -0.10 0.17 -0.04 2.79 2.77 3i27A1 ASN 75 HD21 -0.04 0.08 -0.08 -0.04 7.03 6.95 3i27A1 ASN 75 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 3i27A1 ASN 76 H -0.09 0.10 0.10 -0.55 8.53 8.09 3i27A1 ASN 76 HA 0.03 0.27 0.59 -0.75 4.76 4.90 3i27A1 ASN 76 HB2 -0.07 -0.04 0.18 -0.04 2.88 2.91 3i27A1 ASN 76 HB3 -0.04 0.02 -0.00 -0.04 2.79 2.73 3i27A1 ASN 76 HD21 0.03 0.06 0.05 -0.04 7.03 7.12 3i27A1 ASN 76 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.72 3i27A1 HIS 77 H 0.16 0.53 0.36 -0.55 8.41 8.91 3i27A1 HIS 77 HA 0.06 0.15 0.50 -0.75 4.63 4.58 3i27A1 HIS 77 HB2 0.19 -0.08 -0.01 -0.04 3.26 3.33 3i27A1 HIS 77 HB3 0.07 -0.08 0.15 -0.04 3.20 3.30 3i27A1 HIS 77 HD2 -0.07 0.11 -0.26 -0.04 6.97 6.70 3i27A1 HIS 77 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 3i27A1 SER 78 H 0.16 0.17 0.13 -0.55 8.46 8.37 3i27A1 SER 78 HA 0.05 0.10 0.29 -0.75 4.49 4.17 3i27A1 SER 78 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 3i27A1 SER 78 HB3 0.04 0.02 0.12 -0.04 3.93 4.07 3i27A1 SER 79 H 0.16 0.03 -0.26 -0.55 8.46 7.84 3i27A1 SER 79 HA -0.13 0.22 0.83 -0.75 4.49 4.66 3i27A1 SER 79 HB2 -0.16 -0.03 0.03 -0.04 3.95 3.75 3i27A1 SER 79 HB3 -0.40 0.03 0.17 -0.04 3.93 3.68 3i27A1 PHE 80 H 0.16 0.46 -0.34 -0.55 8.34 8.07 3i27A1 PHE 80 HA -0.10 0.17 0.85 -0.75 4.62 4.79 3i27A1 PHE 80 HB2 0.07 -0.14 0.08 -0.04 3.15 3.11 3i27A1 PHE 80 HB3 0.01 0.15 -0.14 -0.04 3.06 3.03 3i27A1 PHE 80 HD2 -0.40 -0.11 -0.17 -0.04 7.28 6.55 3i27A1 PHE 80 HE2 -1.53 -0.06 -0.07 -0.04 7.38 5.68 3i27A1 PHE 80 HZ -1.08 -0.03 -0.07 -0.04 7.32 6.10 3i27A1 VAL 81 H 0.05 0.25 -0.02 -0.55 8.24 7.97 3i27A1 VAL 81 HA 0.08 0.13 0.74 -0.75 4.13 4.32 3i27A1 VAL 81 HB 0.06 0.00 -0.09 -0.04 2.12 2.05 3i27A1 VAL 81 HG13 0.05 0.03 -0.20 -0.04 0.97 0.81 3i27A1 VAL 81 HG23 0.02 0.00 -0.11 -0.04 0.95 0.81 3i27A1 SER 82 H 0.11 0.18 -0.02 -0.55 8.46 8.19 3i27A1 SER 82 HA 0.21 0.05 0.58 -0.75 4.49 4.58 3i27A1 SER 82 HB2 0.16 0.14 -0.52 -0.04 3.95 3.69 3i27A1 SER 82 HB3 0.08 -0.13 -0.11 -0.04 3.93 3.73 3i27A1 TYR 83 H 0.24 0.20 0.14 -0.55 8.29 8.32 3i27A1 TYR 83 HA -0.03 0.18 0.82 -0.75 4.56 4.77 3i27A1 TYR 83 HB2 -0.10 0.02 -0.28 -0.04 3.06 2.65 3i27A1 TYR 83 HB3 -0.35 -0.05 -0.08 -0.04 2.98 2.45 3i27A1 TYR 83 HD2 -0.97 -0.00 -0.18 -0.04 7.15 5.95 3i27A1 TYR 83 HE2 -0.11 -0.02 -0.22 -0.04 6.85 6.46 3i27A1 ASP 84 H -0.54 0.17 0.00 -0.55 8.40 7.48 3i27A1 ASP 84 HA -0.14 0.18 0.56 -0.75 4.63 4.47 3i27A1 ASP 84 HB2 -0.16 0.12 0.13 -0.04 2.71 2.75 3i27A1 ASP 84 HB3 -0.14 -0.00 0.05 -0.04 2.70 2.56 3i27A1 TYR 85 H 0.12 0.35 -0.08 -0.55 8.29 8.13 3i27A1 TYR 85 HA 0.13 -0.01 0.31 -0.75 4.56 4.24 3i27A1 TYR 85 HB2 0.40 -0.00 0.05 -0.04 3.06 3.46 3i27A1 TYR 85 HB3 0.52 0.05 -0.10 -0.04 2.98 3.41 3i27A1 TYR 85 HD2 0.46 0.14 -0.03 -0.04 7.15 7.68 3i27A1 TYR 85 HE2 0.35 0.11 -0.13 -0.04 6.85 7.13 3i27A1 PHE 86 H 0.41 0.14 0.14 -0.55 8.34 8.48 3i27A1 PHE 86 HA 0.25 0.32 0.87 -0.75 4.62 5.31 3i27A1 PHE 86 HB2 0.04 0.10 -0.12 -0.04 3.15 3.14 3i27A1 PHE 86 HB3 0.01 -0.02 0.04 -0.04 3.06 3.05 3i27A1 PHE 86 HD2 0.04 0.09 -0.02 -0.04 7.28 7.36 3i27A1 PHE 86 HE2 0.01 -0.04 -0.11 -0.04 7.38 7.19 3i27A1 PHE 86 HZ -0.00 -0.06 -0.10 -0.04 7.32 7.12 3i27A1 ASN 87 H 0.32 0.64 0.36 -0.55 8.53 9.30 3i27A1 ASN 87 HA -0.60 0.08 0.42 -0.75 4.76 3.91 3i27A1 ASN 87 HB2 -0.68 -0.10 -0.20 -0.04 2.88 1.86 3i27A1 ASN 87 HB3 -0.80 0.00 -0.09 -0.04 2.79 1.85 3i27A1 ASN 87 HD21 -0.47 0.21 -0.10 -0.04 7.03 6.63 3i27A1 ASN 87 HD22 -0.67 0.08 0.18 -0.04 7.74 7.30 3i27A1 CYS 88 H -0.34 0.26 0.16 -0.55 8.50 8.04 3i27A1 CYS 88 HA -0.02 0.34 0.93 -0.75 4.58 5.07 3i27A1 CYS 88 HB2 -0.17 0.00 0.02 -0.04 2.97 2.78 3i27A1 CYS 88 HB3 -0.06 -0.03 -0.15 -0.04 2.97 2.69 3i27A1 GLY 89 H -0.02 0.80 0.11 -0.55 8.43 8.77 3i27A1 GLY 89 HA2 -0.13 -0.11 0.09 -0.51 4.01 3.36 3i27A1 GLY 89 HA3 -0.09 0.08 0.26 -0.51 4.01 3.75 3i27A1 VAL 90 H -0.04 0.09 0.15 -0.55 8.24 7.89 3i27A1 VAL 90 HA 0.01 0.12 0.63 -0.75 4.13 4.14 3i27A1 VAL 90 HB 0.03 0.02 0.19 -0.04 2.12 2.32 3i27A1 VAL 90 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 3i27A1 VAL 90 HG23 0.02 -0.03 0.06 -0.04 0.95 0.96 3i27A1 GLU 91 H 0.08 0.32 0.13 -0.55 8.60 8.59 3i27A1 GLU 91 HA 0.06 0.25 0.80 -0.75 4.29 4.65 3i27A1 GLU 91 HB2 0.26 -0.05 0.09 -0.04 2.09 2.35 3i27A1 GLU 91 HB3 0.23 0.08 0.05 -0.04 1.99 2.30 3i27A1 GLU 91 HG2 0.12 0.12 -0.07 -0.04 2.34 2.46 3i27A1 GLU 91 HG3 0.13 -0.05 -0.07 -0.04 2.34 2.31 3i27A1 LYS 92 H 0.16 0.27 0.18 -0.55 8.42 8.47 3i27A1 LYS 92 HA 0.09 0.28 1.04 -0.75 4.32 4.97 3i27A1 LYS 92 HB2 0.27 -0.05 0.02 -0.04 1.87 2.07 3i27A1 LYS 92 HB3 0.04 -0.08 -0.12 -0.04 1.79 1.59 3i27A1 LYS 92 HG2 0.12 0.00 -0.33 -0.04 1.46 1.21 3i27A1 LYS 92 HG3 0.12 0.04 -0.66 -0.04 1.46 0.91 3i27A1 LYS 92 HD2 0.27 -0.06 -0.14 -0.04 1.69 1.71 3i27A1 LYS 92 HD3 0.27 -0.15 -0.17 -0.04 1.68 1.58 3i27A1 LYS 92 HE2 0.14 -0.09 -0.09 -0.04 2.99 2.90 3i27A1 LYS 92 HE3 0.13 0.03 -0.10 -0.04 2.99 3.00 3i27A1 VAL 93 H -0.02 0.63 0.38 -0.55 8.24 8.68 3i27A1 VAL 93 HA 0.21 0.25 1.07 -0.75 4.13 4.91 3i27A1 VAL 93 HB 0.10 -0.01 0.14 -0.04 2.12 2.30 3i27A1 VAL 93 HG13 0.22 -0.03 -0.19 -0.04 0.97 0.93 3i27A1 VAL 93 HG23 0.07 0.01 -0.18 -0.04 0.95 0.80 3i27A1 PHE 94 H 0.47 0.86 0.44 -0.55 8.34 9.56 3i27A1 PHE 94 HA 0.36 0.12 1.05 -0.75 4.62 5.40 3i27A1 PHE 94 HB2 0.17 0.02 0.22 -0.04 3.15 3.53 3i27A1 PHE 94 HB3 0.27 -0.12 0.05 -0.04 3.06 3.22 3i27A1 PHE 94 HD2 0.13 0.06 -0.07 -0.04 7.28 7.35 3i27A1 PHE 94 HE2 -0.20 0.03 -0.13 -0.04 7.38 7.03 3i27A1 PHE 94 HZ -0.13 0.10 -0.16 -0.04 7.32 7.08 3i27A1 TYR 95 H 0.49 0.81 0.29 -0.55 8.29 9.32 3i27A1 TYR 95 HA 0.22 0.20 0.66 -0.75 4.56 4.88 3i27A1 TYR 95 HB2 0.26 0.09 -0.14 -0.04 3.06 3.22 3i27A1 TYR 95 HB3 0.30 -0.01 0.08 -0.04 2.98 3.31 3i27A1 TYR 95 HD2 0.08 0.11 -0.10 -0.04 7.15 7.20 3i27A1 TYR 95 HE2 0.07 0.15 -0.05 -0.04 6.85 6.97 3i27A1 GLU 96 H 0.18 0.39 0.11 -0.55 8.60 8.74 3i27A1 GLU 96 HA -0.14 0.02 0.52 -0.75 4.29 3.94 3i27A1 GLU 96 HB2 0.16 -0.14 0.10 -0.04 2.09 2.17 3i27A1 GLU 96 HB3 0.15 0.02 -0.21 -0.04 1.99 1.91 3i27A1 GLU 96 HG2 0.25 0.11 -0.28 -0.04 2.34 2.39 3i27A1 GLU 96 HG3 0.33 0.04 -0.31 -0.04 2.34 2.37 3i27A1 GLY 97 H 0.04 0.13 0.13 -0.55 8.43 8.18 3i27A1 GLY 97 HA2 0.20 -0.03 0.37 -0.51 4.01 4.04 3i27A1 GLY 97 HA3 -0.07 0.32 0.96 -0.51 4.01 4.70 3i27A1 VAL 98 H -0.20 0.10 -0.09 -0.55 8.24 7.50 3i27A1 VAL 98 HA -0.29 0.14 0.19 -0.75 4.13 3.42 3i27A1 VAL 98 HB -0.53 0.01 -0.33 -0.04 2.12 1.23 3i27A1 VAL 98 HG13 -0.61 0.00 -0.08 -0.04 0.97 0.24 3i27A1 VAL 98 HG23 -1.95 0.02 -0.26 -0.04 0.95 -1.29 3i27A1 ASN 99 H -0.06 -0.04 -0.37 -0.55 8.53 7.52 3i27A1 ASN 99 HA 0.11 0.11 0.33 -0.75 4.76 4.55 3i27A1 ASN 99 HB2 0.09 -0.02 -0.34 -0.04 2.88 2.58 3i27A1 ASN 99 HB3 0.08 0.22 0.00 -0.04 2.79 3.06 3i27A1 ASN 99 HD21 -0.04 -0.19 0.06 -0.04 7.03 6.81 3i27A1 ASN 99 HD22 -0.00 0.25 -0.01 -0.04 7.74 7.94 3i27A1 PHE 100 H 0.25 0.38 -0.45 -0.55 8.34 7.96 3i27A1 PHE 100 HA 0.09 0.14 0.41 -0.75 4.62 4.50 3i27A1 PHE 100 HB2 0.25 -0.05 0.04 -0.04 3.15 3.35 3i27A1 PHE 100 HB3 0.41 -0.04 0.17 -0.04 3.06 3.55 3i27A1 PHE 100 HD2 0.14 0.00 -0.12 -0.04 7.28 7.26 3i27A1 PHE 100 HE2 -0.12 0.01 -0.15 -0.04 7.38 7.07 3i27A1 PHE 100 HZ -0.04 -0.00 -0.13 -0.04 7.32 7.11 3i27A1 SER 101 H -0.04 0.20 0.04 -0.55 8.46 8.12 3i27A1 SER 101 HA 0.18 0.15 0.75 -0.75 4.49 4.81 3i27A1 SER 101 HB2 0.41 -0.02 0.11 -0.04 3.95 4.41 3i27A1 SER 101 HB3 0.24 0.06 0.26 -0.04 3.93 4.44 3i27A1 PRO 102 HA 0.05 0.03 0.37 -0.51 4.44 4.38 3i27A1 PRO 102 HB2 0.09 0.06 -0.09 -0.04 2.28 2.29 3i27A1 PRO 102 HB3 0.08 0.00 0.04 -0.04 2.02 2.11 3i27A1 PRO 102 HG2 0.11 0.22 -0.14 -0.04 2.03 2.18 3i27A1 PRO 102 HG3 0.12 -0.00 -0.03 -0.04 2.03 2.08 3i27A1 PRO 102 HD2 0.16 0.14 -0.16 -0.04 3.68 3.78 3i27A1 PRO 102 HD3 0.15 0.06 0.05 -0.04 3.65 3.87 3i27A1 ARG 103 H 0.15 0.41 -0.21 -0.55 8.46 8.26 3i27A1 ARG 103 HA -0.02 0.01 0.48 -0.75 4.34 4.06 3i27A1 ARG 103 HB2 -0.06 0.01 0.16 -0.04 1.90 1.96 3i27A1 ARG 103 HB3 0.08 -0.02 0.05 -0.04 1.80 1.87 3i27A1 ARG 103 HG2 -0.32 0.08 -0.22 -0.04 1.67 1.18 3i27A1 ARG 103 HG3 -0.30 -0.03 0.08 -0.04 1.67 1.37 3i27A1 ARG 103 HD2 -1.74 -0.07 -0.02 -0.04 3.22 1.34 3i27A1 ARG 103 HD3 -1.08 0.02 -0.05 -0.04 3.22 2.07 3i27A1 LYS 104 H -0.06 0.36 -0.24 -0.55 8.42 7.91 3i27A1 LYS 104 HA -0.18 0.07 0.32 -0.75 4.32 3.77 3i27A1 LYS 104 HB2 -0.23 -0.07 0.12 -0.04 1.87 1.66 3i27A1 LYS 104 HB3 -0.42 -0.03 0.08 -0.04 1.79 1.38 3i27A1 LYS 104 HG2 -0.34 -0.03 -0.00 -0.04 1.46 1.04 3i27A1 LYS 104 HG3 -0.34 0.04 0.10 -0.04 1.46 1.21 3i27A1 LYS 104 HD2 -0.44 0.14 0.13 -0.04 1.69 1.47 3i27A1 LYS 104 HD3 -0.90 -0.09 0.03 -0.04 1.68 0.67 3i27A1 LYS 104 HE2 -1.10 -0.03 0.05 -0.04 2.99 1.86 3i27A1 LYS 104 HE3 -0.99 -0.08 0.00 -0.04 2.99 1.89 3i27A1 GLN 105 H -0.08 0.30 -0.35 -0.55 8.47 7.79 3i27A1 GLN 105 HA -0.03 -0.05 0.27 -0.75 4.36 3.78 3i27A1 GLN 105 HB2 -0.08 0.15 -0.10 -0.04 2.15 2.07 3i27A1 GLN 105 HB3 -0.06 -0.09 0.22 -0.04 2.02 2.05 3i27A1 GLN 105 HG2 -0.04 0.26 -0.01 -0.04 2.40 2.57 3i27A1 GLN 105 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.28 3i27A1 GLN 105 HE21 0.03 -0.14 0.03 -0.04 6.97 6.85 3i27A1 GLN 105 HE22 0.01 0.35 0.09 -0.04 7.69 8.10 3i27A1 TYR 106 H -0.12 0.03 -0.25 -0.55 8.29 7.40 3i27A1 TYR 106 HA -0.17 0.16 0.52 -0.75 4.56 4.32 3i27A1 TYR 106 HB2 -0.39 0.07 -0.05 -0.04 3.06 2.65 3i27A1 TYR 106 HB3 -0.42 -0.08 -0.02 -0.04 2.98 2.43 3i27A1 TYR 106 HD2 -0.48 -0.04 -0.22 -0.04 7.15 6.36 3i27A1 TYR 106 HE2 -0.74 -0.07 -0.17 -0.04 6.85 5.83 3i27A1 SER 107 H -0.67 0.43 0.23 -0.55 8.46 7.91 3i27A1 SER 107 HA -0.20 0.07 0.00 -0.75 4.49 3.61 3i27A1 SER 107 HB2 0.21 -0.15 0.00 -0.04 3.95 3.97 3i27A1 SER 107 HB3 0.12 0.07 -0.25 -0.04 3.93 3.83 3i27A1 CYS 108 H 0.23 -0.01 0.07 -0.55 8.50 8.24 3i27A1 CYS 108 HA -0.21 0.17 0.84 -0.75 4.58 4.63 3i27A1 CYS 108 HB2 0.10 0.10 -0.16 -0.04 2.97 2.96 3i27A1 CYS 108 HB3 0.37 -0.14 0.12 -0.04 2.97 3.27 3i27A1 TRP 109 H 0.48 -0.01 0.16 -0.55 7.97 8.05 3i27A1 TRP 109 HA 0.11 0.19 0.87 -0.75 4.62 5.04 3i27A1 TRP 109 HB2 0.19 -0.17 0.15 -0.04 3.23 3.37 3i27A1 TRP 109 HB3 0.16 0.30 0.28 -0.04 3.23 3.94 3i27A1 TRP 109 HD1 0.23 -0.07 -0.13 -0.04 7.22 7.22 3i27A1 TRP 109 HE1 0.15 0.48 0.17 -0.04 10.20 10.97 3i27A1 TRP 109 HE3 0.19 0.00 0.11 -0.04 7.59 7.86 3i27A1 TRP 109 HZ2 0.29 0.07 -0.05 -0.04 7.44 7.72 3i27A1 TRP 109 HZ3 0.15 0.08 0.02 -0.04 7.13 7.35 3i27A1 TRP 109 HH2 0.25 0.05 -0.02 -0.04 7.19 7.43 3i27A1 ASP 110 H 0.43 0.73 0.44 -0.55 8.40 9.45 3i27A1 ASP 110 HA 0.13 0.18 0.56 -0.75 4.63 4.76 3i27A1 ASP 110 HB2 0.20 0.05 -0.02 -0.04 2.71 2.91 3i27A1 ASP 110 HB3 0.12 0.02 0.13 -0.04 2.70 2.93 3i27A1 GLU 111 H 0.25 -0.05 -0.25 -0.55 8.60 8.01 3i27A1 GLU 111 HA 0.13 0.15 0.37 -0.75 4.29 4.18 3i27A1 GLU 111 HB2 0.05 0.03 0.14 -0.04 2.09 2.27 3i27A1 GLU 111 HB3 0.10 -0.10 0.13 -0.04 1.99 2.08 3i27A1 GLU 111 HG2 0.38 0.19 -0.12 -0.04 2.34 2.75 3i27A1 GLU 111 HG3 -0.04 0.19 -0.00 -0.04 2.34 2.45 3i27A1 GLY 112 H 0.17 0.09 -0.32 -0.55 8.43 7.83 3i27A1 GLY 112 HA2 0.11 0.11 0.29 -0.51 4.01 4.01 3i27A1 GLY 112 HA3 0.12 0.10 0.40 -0.51 4.01 4.11 3i27A1 VAL 113 H 0.12 0.20 0.11 -0.55 8.24 8.11 3i27A1 VAL 113 HA 0.29 0.32 0.38 -0.75 4.13 4.36 3i27A1 VAL 113 HB 0.10 -0.02 0.11 -0.04 2.12 2.27 3i27A1 VAL 113 HG13 0.13 0.01 -0.08 -0.04 0.97 0.98 3i27A1 VAL 113 HG23 0.05 0.04 -0.12 -0.04 0.95 0.87 3i27A1 ASP 114 H 0.14 0.12 -0.10 -0.55 8.40 8.02 3i27A1 ASP 114 HA 0.14 0.03 0.40 -0.75 4.63 4.45 3i27A1 ASP 114 HB2 0.09 0.06 0.08 -0.04 2.71 2.90 3i27A1 ASP 114 HB3 0.08 0.05 -0.02 -0.04 2.70 2.77 3i27A1 GLY 115 H 0.16 0.38 -0.26 -0.55 8.43 8.16 3i27A1 GLY 115 HA2 0.03 0.02 0.52 -0.51 4.01 4.07 3i27A1 GLY 115 HA3 0.06 0.09 0.26 -0.51 4.01 3.91 3i27A1 TRP 116 H 0.48 0.39 -0.22 -0.55 7.97 8.07 3i27A1 TRP 116 HA 0.26 0.04 0.54 -0.75 4.62 4.71 3i27A1 TRP 116 HB2 0.44 0.18 0.09 -0.04 3.23 3.90 3i27A1 TRP 116 HB3 0.75 -0.04 -0.03 -0.04 3.23 3.87 3i27A1 TRP 116 HD1 0.24 0.12 -0.08 -0.04 7.22 7.46 3i27A1 TRP 116 HE1 0.18 -0.25 -0.03 -0.04 10.20 10.06 3i27A1 TRP 116 HE3 0.33 -0.06 -0.04 -0.04 7.59 7.78 3i27A1 TRP 116 HZ2 -0.57 -0.04 -0.11 -0.04 7.44 6.69 3i27A1 TRP 116 HZ3 -0.74 0.04 -0.10 -0.04 7.13 6.29 3i27A1 TRP 116 HH2 -0.75 0.10 -0.10 -0.04 7.19 6.40 3i27A1 ILE 117 H 0.31 0.44 -0.15 -0.55 8.25 8.30 3i27A1 ILE 117 HA 0.25 0.03 0.53 -0.75 4.18 4.24 3i27A1 ILE 117 HB 0.15 0.12 0.13 -0.04 1.89 2.25 3i27A1 ILE 117 HG12 0.24 0.26 -0.04 -0.04 1.49 1.92 3i27A1 ILE 117 HG13 0.16 -0.05 -0.03 -0.04 1.21 1.25 3i27A1 ILE 117 HG23 0.11 -0.02 0.00 -0.04 0.93 0.98 3i27A1 ILE 117 HD13 0.31 -0.03 -0.17 -0.04 0.88 0.94 3i27A1 GLU 118 H 0.10 0.53 -0.18 -0.55 8.60 8.50 3i27A1 GLU 118 HA 0.03 0.01 0.51 -0.75 4.29 4.08 3i27A1 GLU 118 HB2 0.03 -0.02 0.14 -0.04 2.09 2.20 3i27A1 GLU 118 HB3 0.01 0.22 0.26 -0.04 1.99 2.43 3i27A1 GLU 118 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 3i27A1 GLU 118 HG3 -0.01 0.02 -0.18 -0.04 2.34 2.13 3i27A1 LEU 119 H -0.02 0.48 -0.05 -0.55 8.37 8.23 3i27A1 LEU 119 HA 0.09 0.07 0.38 -0.75 4.35 4.12 3i27A1 LEU 119 HB2 0.02 0.06 0.12 -0.04 1.64 1.80 3i27A1 LEU 119 HB3 0.19 -0.01 -0.01 -0.04 1.64 1.76 3i27A1 LEU 119 HG -0.49 0.22 0.06 -0.04 1.64 1.39 3i27A1 LEU 119 HD13 -1.24 0.02 -0.08 -0.04 0.93 -0.41 3i27A1 LEU 119 HD23 -0.15 -0.01 0.09 -0.04 0.89 0.78 3i27A1 LYS 120 H -0.11 0.61 -0.19 -0.55 8.42 8.18 3i27A1 LYS 120 HA -1.66 -0.03 0.41 -0.75 4.32 2.30 3i27A1 LYS 120 HB2 -0.42 0.07 0.13 -0.04 1.87 1.60 3i27A1 LYS 120 HB3 -0.06 0.11 0.17 -0.04 1.79 1.97 3i27A1 LYS 120 HG2 0.09 -0.05 -0.20 -0.04 1.46 1.26 3i27A1 LYS 120 HG3 -0.16 -0.10 0.05 -0.04 1.46 1.21 3i27A1 LYS 120 HD2 0.34 0.19 0.09 -0.04 1.69 2.26 3i27A1 LYS 120 HD3 0.14 -0.10 0.06 -0.04 1.68 1.74 3i27A1 LYS 120 HE2 0.04 -0.16 -0.00 -0.04 2.99 2.83 3i27A1 LYS 120 HE3 0.25 -0.06 0.11 -0.04 2.99 3.26 3i27A1 THR 121 H -0.05 0.53 -0.23 -0.55 8.28 7.97 3i27A1 THR 121 HA -0.01 -0.02 0.42 -0.75 4.39 4.03 3i27A1 THR 121 HB -0.00 0.13 0.18 -0.04 4.32 4.59 3i27A1 THR 121 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 3i27A1 ARG 122 H -0.03 0.59 -0.07 -0.55 8.46 8.40 3i27A1 ARG 122 HA -0.01 0.04 0.42 -0.75 4.34 4.03 3i27A1 ARG 122 HB2 0.20 0.14 0.17 -0.04 1.90 2.37 3i27A1 ARG 122 HB3 0.25 -0.08 0.03 -0.04 1.80 1.95 3i27A1 ARG 122 HG2 0.06 -0.04 0.06 -0.04 1.67 1.72 3i27A1 ARG 122 HG3 0.04 0.11 0.07 -0.04 1.67 1.85 3i27A1 ARG 122 HD2 0.10 -0.04 -0.00 -0.04 3.22 3.23 3i27A1 ARG 122 HD3 0.12 0.03 0.10 -0.04 3.22 3.42 3i27A1 PHE 123 H -0.26 0.54 -0.20 -0.55 8.34 7.87 3i27A1 PHE 123 HA -0.85 0.02 0.29 -0.75 4.62 3.33 3i27A1 PHE 123 HB2 -1.20 0.01 0.00 -0.04 3.15 1.93 3i27A1 PHE 123 HB3 -0.69 0.09 0.15 -0.04 3.06 2.57 3i27A1 PHE 123 HD2 -0.96 0.02 -0.10 -0.04 7.28 6.20 3i27A1 PHE 123 HE2 -0.54 -0.07 -0.19 -0.04 7.38 6.54 3i27A1 PHE 123 HZ -0.47 0.01 -0.23 -0.04 7.32 6.59 3i27A1 TYR 124 H -0.26 0.56 -0.06 -0.55 8.29 7.98 3i27A1 TYR 124 HA -1.16 -0.03 0.33 -0.75 4.56 2.95 3i27A1 TYR 124 HB2 -0.33 0.11 0.08 -0.04 3.06 2.88 3i27A1 TYR 124 HB3 -0.88 0.01 -0.05 -0.04 2.98 2.01 3i27A1 TYR 124 HD2 -0.42 0.12 -0.05 -0.04 7.15 6.76 3i27A1 TYR 124 HE2 0.07 -0.02 -0.03 -0.04 6.85 6.84 3i27A1 THR 125 H -0.21 0.58 -0.18 -0.55 8.28 7.92 3i27A1 THR 125 HA 0.02 0.16 0.50 -0.75 4.39 4.31 3i27A1 THR 125 HB -0.09 0.08 0.18 -0.04 4.32 4.45 3i27A1 THR 125 HG23 -0.04 -0.01 -0.00 -0.04 1.22 1.14 3i27A1 LYS 126 H -0.30 0.48 -0.16 -0.55 8.42 7.89 3i27A1 LYS 126 HA -0.19 0.04 0.42 -0.75 4.32 3.83 3i27A1 LYS 126 HB2 -0.07 0.06 0.12 -0.04 1.87 1.94 3i27A1 LYS 126 HB3 -0.20 0.02 0.05 -0.04 1.79 1.62 3i27A1 LYS 126 HG2 0.05 0.03 -0.24 -0.04 1.46 1.26 3i27A1 LYS 126 HG3 -0.04 -0.05 -0.16 -0.04 1.46 1.16 3i27A1 LYS 126 HD2 -0.05 -0.04 0.04 -0.04 1.69 1.60 3i27A1 LYS 126 HD3 -0.00 0.02 0.04 -0.04 1.68 1.70 3i27A1 LYS 126 HE2 0.10 0.03 0.01 -0.04 2.99 3.09 3i27A1 LYS 126 HE3 0.15 -0.02 -0.07 -0.04 2.99 3.01 3i27A1 LEU 127 H -0.75 0.69 -0.04 -0.55 8.37 7.72 3i27A1 LEU 127 HA -0.44 0.01 0.35 -0.75 4.35 3.52 3i27A1 LEU 127 HB2 -1.44 -0.01 0.01 -0.04 1.64 0.15 3i27A1 LEU 127 HB3 -1.10 0.04 0.11 -0.04 1.64 0.64 3i27A1 LEU 127 HG -0.48 0.05 -0.33 -0.04 1.64 0.85 3i27A1 LEU 127 HD13 -0.62 -0.00 -0.08 -0.04 0.93 0.18 3i27A1 LEU 127 HD23 -0.47 -0.03 -0.12 -0.04 0.89 0.22 3i27A1 TYR 128 H -0.50 0.64 -0.17 -0.55 8.29 7.70 3i27A1 TYR 128 HA -0.22 -0.01 0.28 -0.75 4.56 3.87 3i27A1 TYR 128 HB2 0.09 0.16 0.06 -0.04 3.06 3.34 3i27A1 TYR 128 HB3 0.12 0.00 -0.08 -0.04 2.98 2.97 3i27A1 TYR 128 HD2 -0.40 0.09 -0.26 -0.04 7.15 6.53 3i27A1 TYR 128 HE2 -0.58 -0.06 -0.16 -0.04 6.85 6.02 3i27A1 GLN 129 H -0.19 0.45 -0.21 -0.55 8.47 7.98 3i27A1 GLN 129 HA -0.15 -0.00 0.38 -0.75 4.36 3.83 3i27A1 GLN 129 HB2 -0.25 0.06 0.23 -0.04 2.15 2.15 3i27A1 GLN 129 HB3 -0.19 -0.06 0.03 -0.04 2.02 1.76 3i27A1 GLN 129 HG2 -0.79 -0.08 0.05 -0.04 2.40 1.54 3i27A1 GLN 129 HG3 -1.45 0.09 0.11 -0.04 2.39 1.10 3i27A1 GLN 129 HE21 -0.21 -0.06 -0.01 -0.04 6.97 6.64 3i27A1 GLN 129 HE22 -0.67 -0.00 0.01 -0.04 7.69 6.99 3i27A1 MET 130 H -0.09 0.63 -0.13 -0.55 8.47 8.34 3i27A1 MET 130 HA 0.07 0.00 0.26 -0.75 4.52 4.11 3i27A1 MET 130 HB2 -0.06 0.08 0.05 -0.04 2.15 2.17 3i27A1 MET 130 HB3 -0.00 -0.04 -0.08 -0.04 2.03 1.87 3i27A1 MET 130 HG2 0.26 -0.05 -0.04 -0.04 2.63 2.75 3i27A1 MET 130 HG3 0.04 0.05 0.02 -0.04 2.56 2.63 3i27A1 MET 130 HE3 -0.28 0.01 -0.33 -0.04 2.10 1.46 3i27A1 ALA 131 H -0.01 0.47 -0.27 -0.55 8.40 8.05 3i27A1 ALA 131 HA 0.06 -0.02 0.37 -0.75 4.34 4.00 3i27A1 ALA 131 HB3 0.15 0.01 0.03 -0.04 1.41 1.56 3i27A1 THR 132 H 0.07 0.39 -0.30 -0.55 8.28 7.90 3i27A1 THR 132 HA 0.06 0.27 0.49 -0.75 4.39 4.46 3i27A1 THR 132 HB 0.05 -0.18 -0.05 -0.04 4.32 4.10 3i27A1 THR 132 HG23 0.13 0.04 0.17 -0.04 1.22 1.51 3i27A1 THR 133 H 0.06 0.34 -0.30 -0.55 8.28 7.83 3i27A1 THR 133 HA 0.04 0.34 1.10 -0.75 4.39 5.12 3i27A1 THR 133 HB 0.06 -0.04 0.28 -0.04 4.32 4.58 3i27A1 THR 133 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.12 3i27A1 SER 134 H 0.06 0.53 -0.13 -0.55 8.46 8.37 3i27A1 SER 134 HA 0.04 0.02 0.78 -0.75 4.49 4.58 3i27A1 SER 134 HB2 0.06 0.04 -0.04 -0.04 3.95 3.97 3i27A1 SER 134 HB3 0.05 -0.14 0.03 -0.04 3.93 3.82 3i27A1 ARG 135 H 0.04 -0.05 -0.08 -0.55 8.46 7.82 3i27A1 ARG 135 HA 0.04 0.43 0.79 -0.75 4.34 4.85 3i27A1 ARG 135 HB2 0.02 0.02 -0.09 -0.04 1.90 1.81 3i27A1 ARG 135 HB3 0.03 -0.06 0.04 -0.04 1.80 1.77 3i27A1 ARG 135 HG2 -0.00 -0.02 -0.26 -0.04 1.67 1.34 3i27A1 ARG 135 HG3 -0.01 -0.07 -0.26 -0.04 1.67 1.28 3i27A1 ARG 135 HD2 0.00 0.00 -0.06 -0.04 3.22 3.12 3i27A1 ARG 135 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 3i27A1 CYS 136 H 0.06 -0.05 0.15 -0.55 8.50 8.12 3i27A1 CYS 136 HA 0.10 0.29 1.02 -0.75 4.58 5.24 3i27A1 CYS 136 HB2 0.11 -0.08 0.10 -0.04 2.97 3.05 3i27A1 CYS 136 HB3 0.25 0.07 -0.11 -0.04 2.97 3.13 3i27A1 ILE 137 H 0.27 0.69 0.33 -0.55 8.25 9.00 3i27A1 ILE 137 HA 0.16 0.27 0.88 -0.75 4.18 4.74 3i27A1 ILE 137 HB 0.25 -0.05 0.05 -0.04 1.89 2.10 3i27A1 ILE 137 HG12 0.07 0.07 -0.20 -0.04 1.49 1.39 3i27A1 ILE 137 HG13 0.15 0.02 -0.56 -0.04 1.21 0.78 3i27A1 ILE 137 HG23 0.04 -0.03 -0.22 -0.04 0.93 0.69 3i27A1 ILE 137 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.71 3i27A1 LYS 138 H 0.22 0.65 0.18 -0.55 8.42 8.91 3i27A1 LYS 138 HA 0.36 0.22 1.05 -0.75 4.32 5.19 3i27A1 LYS 138 HB2 0.14 -0.06 -0.23 -0.04 1.87 1.67 3i27A1 LYS 138 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 3i27A1 LYS 138 HG2 -0.17 0.11 -0.39 -0.04 1.46 0.97 3i27A1 LYS 138 HG3 -0.51 0.02 -0.01 -0.04 1.46 0.91 3i27A1 LYS 138 HD2 -0.54 -0.04 -0.10 -0.04 1.69 0.96 3i27A1 LYS 138 HD3 -0.25 -0.04 -0.15 -0.04 1.68 1.20 3i27A1 LYS 138 HE2 -0.41 0.07 -0.10 -0.04 2.99 2.50 3i27A1 LYS 138 HE3 -1.13 -0.02 -0.07 -0.04 2.99 1.72 3i27A1 LEU 139 H 0.15 0.70 0.22 -0.55 8.37 8.90 3i27A1 LEU 139 HA -0.43 0.17 0.75 -0.75 4.35 4.09 3i27A1 LEU 139 HB2 -0.32 -0.09 0.08 -0.04 1.64 1.28 3i27A1 LEU 139 HB3 -0.05 -0.06 0.19 -0.04 1.64 1.67 3i27A1 LEU 139 HG -0.19 -0.01 -0.23 -0.04 1.64 1.17 3i27A1 LEU 139 HD13 -0.71 0.06 -0.14 -0.04 0.93 0.10 3i27A1 LEU 139 HD23 -0.02 0.08 -0.15 -0.04 0.89 0.76 3i27A1 ILE 140 H -0.15 0.70 0.47 -0.55 8.25 8.73 3i27A1 ILE 140 HA -0.10 0.18 1.10 -0.75 4.18 4.60 3i27A1 ILE 140 HB -0.05 0.05 -0.04 -0.04 1.89 1.80 3i27A1 ILE 140 HG12 0.00 0.05 0.04 -0.04 1.49 1.54 3i27A1 ILE 140 HG13 -0.02 -0.12 -0.07 -0.04 1.21 0.96 3i27A1 ILE 140 HG23 -0.08 0.02 -0.25 -0.04 0.93 0.58 3i27A1 ILE 140 HD13 0.09 0.01 -0.15 -0.04 0.88 0.78 3i27A1 GLN 141 H -0.07 0.11 0.14 -0.55 8.47 8.11 3i27A1 GLN 141 HA -0.07 0.21 0.89 -0.75 4.36 4.64 3i27A1 GLN 141 HB2 -0.05 -0.09 0.17 -0.04 2.15 2.14 3i27A1 GLN 141 HB3 -0.04 0.11 0.04 -0.04 2.02 2.09 3i27A1 GLN 141 HG2 -0.07 -0.05 -0.05 -0.04 2.40 2.19 3i27A1 GLN 141 HG3 -0.05 -0.06 0.02 -0.04 2.39 2.26 3i27A1 GLN 141 HE21 -0.04 -0.02 -0.07 -0.04 6.97 6.79 3i27A1 GLN 141 HE22 -0.04 -0.06 -0.07 -0.04 7.69 7.48 3i27A1 LEU 142 H -0.06 0.55 0.10 -0.55 8.37 8.42 3i27A1 LEU 142 HA -0.03 0.01 0.51 -0.75 4.35 4.09 3i27A1 LEU 142 HB2 -0.04 0.01 -0.14 -0.04 1.64 1.44 3i27A1 LEU 142 HB3 -0.02 0.09 0.02 -0.04 1.64 1.69 3i27A1 LEU 142 HG -0.07 -0.08 -0.36 -0.04 1.64 1.08 3i27A1 LEU 142 HD13 -0.11 -0.02 -0.40 -0.04 0.93 0.36 3i27A1 LEU 142 HD23 -0.06 0.05 -0.08 -0.04 0.89 0.76 3i27A1 GLN 143 H -0.01 0.07 0.16 -0.55 8.47 8.14 3i27A1 GLN 143 HA -0.01 0.05 0.68 -0.75 4.36 4.33 3i27A1 GLN 143 HB2 -0.01 -0.06 0.15 -0.04 2.15 2.19 3i27A1 GLN 143 HB3 -0.01 0.16 -0.03 -0.04 2.02 2.09 3i27A1 GLN 143 HG2 -0.01 0.00 0.05 -0.04 2.40 2.39 3i27A1 GLN 143 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.33 3i27A1 GLN 143 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 3i27A1 GLN 143 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62 3i27A1 ALA 144 H 0.00 0.03 0.12 -0.55 8.40 8.00 3i27A1 ALA 144 HA 0.04 0.11 0.46 -0.75 4.34 4.20 3i27A1 ALA 144 HB3 0.01 -0.01 0.05 -0.04 1.41 1.43 3i27A1 PRO 145 HA -0.07 0.12 0.65 -0.51 4.44 4.63 3i27A1 PRO 145 HB2 -0.22 0.04 -0.08 -0.04 2.28 1.98 3i27A1 PRO 145 HB3 -0.16 0.01 0.07 -0.04 2.02 1.90 3i27A1 PRO 145 HG2 -1.04 -0.01 -0.03 -0.04 2.03 0.90 3i27A1 PRO 145 HG3 -0.35 0.04 -0.05 -0.04 2.03 1.63 3i27A1 PRO 145 HD2 -0.32 0.04 0.13 -0.04 3.68 3.48 3i27A1 PRO 145 HD3 -0.23 0.20 0.17 -0.04 3.65 3.76 3i27A1 SER 146 H -0.05 0.12 0.21 -0.55 8.46 8.19 3i27A1 SER 146 HA -0.03 0.11 0.18 -0.75 4.49 3.99 3i27A1 SER 146 HB2 -0.03 -0.05 0.13 -0.04 3.95 3.96 3i27A1 SER 146 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.87 3i27A1 SER 147 H -0.05 0.07 -0.08 -0.55 8.46 7.85 3i27A1 SER 147 HA -0.02 0.15 0.84 -0.75 4.49 4.71 3i27A1 SER 147 HB2 -0.02 -0.02 -0.03 -0.04 3.95 3.83 3i27A1 SER 147 HB3 -0.03 -0.04 0.12 -0.04 3.93 3.94 3i27A1 LEU 148 H -0.02 0.25 0.04 -0.55 8.37 8.10 3i27A1 LEU 148 HA -0.04 0.15 0.69 -0.75 4.35 4.40 3i27A1 LEU 148 HB2 -0.01 -0.04 -0.01 -0.04 1.64 1.54 3i27A1 LEU 148 HB3 0.01 0.12 -0.08 -0.04 1.64 1.64 3i27A1 LEU 148 HG -0.10 0.12 -0.30 -0.04 1.64 1.32 3i27A1 LEU 148 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 3i27A1 LEU 148 HD23 -0.17 0.01 -0.02 -0.04 0.89 0.67 3i27A1 PRO 149 HA -0.00 0.06 0.64 -0.51 4.44 4.62 3i27A1 PRO 149 HB2 -0.00 0.13 -0.07 -0.04 2.28 2.29 3i27A1 PRO 149 HB3 -0.00 -0.04 0.11 -0.04 2.02 2.04 3i27A1 PRO 149 HG2 -0.00 0.04 -0.03 -0.04 2.03 2.00 3i27A1 PRO 149 HG3 -0.01 0.02 -0.03 -0.04 2.03 1.98 3i27A1 PRO 149 HD2 0.01 0.13 0.04 -0.04 3.68 3.81 3i27A1 PRO 149 HD3 -0.01 0.16 0.02 -0.04 3.65 3.78 3i27A1 THR 150 H 0.00 0.04 0.13 -0.55 8.28 7.90 3i27A1 THR 150 HA 0.01 0.06 0.45 -0.75 4.39 4.16 3i27A1 THR 150 HB -0.00 -0.08 0.12 -0.04 4.32 4.31 3i27A1 THR 150 HG23 0.01 0.02 -0.09 -0.04 1.22 1.11 3i27A1 LEU 151 H 0.02 0.19 0.21 -0.55 8.37 8.24 3i27A1 LEU 151 HA 0.01 0.36 0.89 -0.75 4.35 4.86 3i27A1 LEU 151 HB2 0.04 -0.03 -0.00 -0.04 1.64 1.61 3i27A1 LEU 151 HB3 0.04 -0.05 -0.16 -0.04 1.64 1.43 3i27A1 LEU 151 HG 0.04 0.22 -0.50 -0.04 1.64 1.35 3i27A1 LEU 151 HD13 0.13 -0.02 -0.16 -0.04 0.93 0.84 3i27A1 LEU 151 HD23 0.04 -0.01 -0.32 -0.04 0.89 0.56 3i27A1 GLN 152 H 0.01 0.70 0.31 -0.55 8.47 8.95 3i27A1 GLN 152 HA 0.03 0.10 0.89 -0.75 4.36 4.62 3i27A1 GLN 152 HB2 0.02 -0.02 0.01 -0.04 2.15 2.12 3i27A1 GLN 152 HB3 0.02 -0.00 0.14 -0.04 2.02 2.13 3i27A1 GLN 152 HG2 0.05 0.22 -0.12 -0.04 2.40 2.51 3i27A1 GLN 152 HG3 0.03 -0.05 0.06 -0.04 2.39 2.39 3i27A1 GLN 152 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.90 3i27A1 GLN 152 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.64 3i27A1 ALA 153 H 0.03 0.10 0.13 -0.55 8.40 8.12 3i27A1 ALA 153 HA 0.03 0.05 0.48 -0.75 4.34 4.15 3i27A1 ALA 153 HB3 0.03 0.01 0.14 -0.04 1.41 1.56 3i27A1 GLY 154 H 0.05 0.54 0.38 -0.55 8.43 8.85 3i27A1 GLY 154 HA2 0.12 0.04 0.56 -0.51 4.01 4.22 3i27A1 GLY 154 HA3 0.12 0.02 0.25 -0.51 4.01 3.89 3i27A1 VAL 155 H 0.28 0.21 0.16 -0.55 8.24 8.34 3i27A1 VAL 155 HA 0.11 0.17 0.78 -0.75 4.13 4.44 3i27A1 VAL 155 HB 0.06 0.05 0.05 -0.04 2.12 2.24 3i27A1 VAL 155 HG13 0.09 0.02 -0.20 -0.04 0.97 0.84 3i27A1 VAL 155 HG23 0.22 -0.03 -0.20 -0.04 0.95 0.90 3i27A1 CYS 156 H 0.03 0.24 0.13 -0.55 8.50 8.35 3i27A1 CYS 156 HA -0.09 0.07 0.72 -0.75 4.58 4.52 3i27A1 CYS 156 HB2 -0.10 0.11 0.11 -0.04 2.97 3.06 3i27A1 CYS 156 HB3 -0.21 0.02 0.15 -0.04 2.97 2.88 3i27A1 ARG 157 H -1.96 0.13 0.17 -0.55 8.46 6.25 3i27A1 ARG 157 HA -0.62 0.08 0.53 -0.75 4.34 3.58 3i27A1 ARG 157 HB2 -2.04 -0.05 0.21 -0.04 1.90 -0.02 3i27A1 ARG 157 HB3 -0.63 0.03 0.06 -0.04 1.80 1.23 3i27A1 ARG 157 HG2 -0.31 0.02 0.07 -0.04 1.67 1.41 3i27A1 ARG 157 HG3 -0.45 0.01 0.07 -0.04 1.67 1.27 3i27A1 ARG 157 HD2 -0.16 -0.01 -0.10 -0.04 3.22 2.91 3i27A1 ARG 157 HD3 -0.10 0.01 -0.02 -0.04 3.22 3.07 3i27A1 THR 158 H -0.37 0.47 -0.06 -0.55 8.28 7.77 3i27A1 THR 158 HA -0.18 0.12 0.49 -0.75 4.39 4.07 3i27A1 THR 158 HB -0.17 0.01 0.11 -0.04 4.32 4.23 3i27A1 THR 158 HG23 -0.16 0.00 -0.16 -0.04 1.22 0.86 3i27A1 ASN 159 H -0.18 0.44 -0.50 -0.55 8.53 7.75 3i27A1 ASN 159 HA -0.07 0.05 0.32 -0.75 4.76 4.30 3i27A1 ASN 159 HB2 -0.07 0.18 0.18 -0.04 2.88 3.12 3i27A1 ASN 159 HB3 -0.05 -0.07 0.20 -0.04 2.79 2.83 3i27A1 ASN 159 HD21 -0.05 -0.03 0.00 -0.04 7.03 6.92 3i27A1 ASN 159 HD22 -0.05 -0.02 0.07 -0.04 7.74 7.70 3i27A1 LYS 160 H -0.14 -0.05 -0.50 -0.55 8.42 7.18 3i27A1 LYS 160 HA -0.03 0.13 0.67 -0.75 4.32 4.34 3i27A1 LYS 160 HB2 -0.30 0.07 0.05 -0.04 1.87 1.65 3i27A1 LYS 160 HB3 0.02 -0.09 0.11 -0.04 1.79 1.79 3i27A1 LYS 160 HG2 -0.09 0.01 0.02 -0.04 1.46 1.36 3i27A1 LYS 160 HG3 -0.16 0.06 -0.06 -0.04 1.46 1.25 3i27A1 LYS 160 HD2 -0.43 0.03 0.19 -0.04 1.69 1.44 3i27A1 LYS 160 HD3 -0.25 -0.06 0.08 -0.04 1.68 1.41 3i27A1 LYS 160 HE2 -0.14 -0.01 0.05 -0.04 2.99 2.86 3i27A1 LYS 160 HE3 -0.16 0.23 0.15 -0.04 2.99 3.17 3i27A1 GLN 161 H 0.12 0.09 0.04 -0.55 8.47 8.18 3i27A1 GLN 161 HA -0.06 0.08 0.34 -0.75 4.36 3.97 3i27A1 GLN 161 HB2 -0.17 -0.07 0.06 -0.04 2.15 1.93 3i27A1 GLN 161 HB3 -0.53 -0.02 0.03 -0.04 2.02 1.46 3i27A1 GLN 161 HG2 -1.28 -0.06 -0.10 -0.04 2.40 0.92 3i27A1 GLN 161 HG3 -0.35 0.31 -0.23 -0.04 2.39 2.08 3i27A1 GLN 161 HE21 -0.08 -0.02 -0.00 -0.04 6.97 6.82 3i27A1 GLN 161 HE22 -0.21 0.13 -0.03 -0.04 7.69 7.54 3i27A1 LEU 162 H 0.01 0.12 0.13 -0.55 8.37 8.08 3i27A1 LEU 162 HA 0.09 -0.02 0.33 -0.75 4.35 3.99 3i27A1 LEU 162 HB2 0.08 -0.14 -0.05 -0.04 1.64 1.49 3i27A1 LEU 162 HB3 0.02 0.02 -0.01 -0.04 1.64 1.63 3i27A1 LEU 162 HG 0.04 0.23 -0.14 -0.04 1.64 1.72 3i27A1 LEU 162 HD13 0.24 -0.06 -0.28 -0.04 0.93 0.79 3i27A1 LEU 162 HD23 0.06 0.02 -0.10 -0.04 0.89 0.83 3i27A1 PRO 163 HA -1.31 0.01 0.41 -0.51 4.44 3.04 3i27A1 PRO 163 HB2 -0.24 0.10 -0.16 -0.04 2.28 1.94 3i27A1 PRO 163 HB3 -0.88 0.12 0.05 -0.04 2.02 1.26 3i27A1 PRO 163 HG2 -0.44 -0.03 -0.05 -0.04 2.03 1.47 3i27A1 PRO 163 HG3 -0.80 -0.01 -0.03 -0.04 2.03 1.15 3i27A1 PRO 163 HD2 -0.19 0.06 0.06 -0.04 3.68 3.56 3i27A1 PRO 163 HD3 -0.09 0.04 0.09 -0.04 3.65 3.64 3i27A1 ASP 164 H -0.48 0.24 0.31 -0.55 8.40 7.92 3i27A1 ASP 164 HA -0.10 0.08 0.65 -0.75 4.63 4.51 3i27A1 ASP 164 HB2 -0.09 0.03 0.04 -0.04 2.71 2.66 3i27A1 ASP 164 HB3 -0.04 -0.02 0.04 -0.04 2.70 2.64 3i27A1 ASN 165 H -0.30 0.46 -0.06 -0.55 8.53 8.08 3i27A1 ASN 165 HA -0.17 -0.07 0.57 -0.75 4.76 4.33 3i27A1 ASN 165 HB2 -0.17 -0.03 -0.18 -0.04 2.88 2.47 3i27A1 ASN 165 HB3 -0.23 0.25 0.13 -0.04 2.79 2.89 3i27A1 ASN 165 HD21 -0.16 0.19 0.02 -0.04 7.03 7.03 3i27A1 ASN 165 HD22 -0.25 0.44 -0.04 -0.04 7.74 7.85 3i27A1 PRO 166 HA -0.17 -0.07 0.38 -0.51 4.44 4.07 3i27A1 PRO 166 HB2 -0.11 0.12 -0.22 -0.04 2.28 2.03 3i27A1 PRO 166 HB3 -0.05 0.09 -0.13 -0.04 2.02 1.90 3i27A1 PRO 166 HG2 -0.12 0.02 -0.19 -0.04 2.03 1.70 3i27A1 PRO 166 HG3 -0.11 -0.07 -0.20 -0.04 2.03 1.61 3i27A1 PRO 166 HD2 0.08 0.04 -0.01 -0.04 3.68 3.75 3i27A1 PRO 166 HD3 0.04 0.06 0.15 -0.04 3.65 3.86 3i27A1 ARG 167 H -0.41 0.54 0.23 -0.55 8.46 8.27 3i27A1 ARG 167 HA -0.20 0.14 0.47 -0.75 4.34 4.00 3i27A1 ARG 167 HB2 -0.51 0.06 0.08 -0.04 1.90 1.49 3i27A1 ARG 167 HB3 -1.14 -0.06 0.08 -0.04 1.80 0.64 3i27A1 ARG 167 HG2 -0.22 -0.05 -0.41 -0.04 1.67 0.95 3i27A1 ARG 167 HG3 -0.16 0.02 -0.04 -0.04 1.67 1.45 3i27A1 ARG 167 HD2 -0.14 0.03 -0.05 -0.04 3.22 3.02 3i27A1 ARG 167 HD3 -0.12 -0.02 -0.13 -0.04 3.22 2.90 3i27A1 LEU 168 H -0.07 0.26 0.14 -0.55 8.37 8.15 3i27A1 LEU 168 HA -0.04 0.32 0.83 -0.75 4.35 4.70 3i27A1 LEU 168 HB2 0.00 0.02 -0.07 -0.04 1.64 1.56 3i27A1 LEU 168 HB3 0.08 -0.02 0.08 -0.04 1.64 1.74 3i27A1 LEU 168 HG 0.05 -0.03 -0.30 -0.04 1.64 1.33 3i27A1 LEU 168 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 3i27A1 LEU 168 HD23 0.05 -0.03 -0.10 -0.04 0.89 0.78 3i27A1 ALA 169 H 0.00 0.59 0.29 -0.55 8.40 8.74 3i27A1 ALA 169 HA 0.03 0.12 0.84 -0.75 4.34 4.58 3i27A1 ALA 169 HB3 0.02 -0.00 -0.20 -0.04 1.41 1.19 3i27A1 LEU 170 H 0.01 0.63 0.31 -0.55 8.37 8.77 3i27A1 LEU 170 HA -0.11 0.29 1.02 -0.75 4.35 4.79 3i27A1 LEU 170 HB2 0.00 0.04 0.13 -0.04 1.64 1.77 3i27A1 LEU 170 HB3 -0.06 0.09 0.00 -0.04 1.64 1.63 3i27A1 LEU 170 HG -0.18 0.03 -0.06 -0.04 1.64 1.39 3i27A1 LEU 170 HD13 0.07 0.03 -0.28 -0.04 0.93 0.71 3i27A1 LEU 170 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 3i27A1 LEU 171 H -0.13 0.81 0.37 -0.55 8.37 8.88 3i27A1 LEU 171 HA -0.03 0.28 0.76 -0.75 4.35 4.61 3i27A1 LEU 171 HB2 -0.10 0.02 0.18 -0.04 1.64 1.70 3i27A1 LEU 171 HB3 -0.05 -0.16 0.13 -0.04 1.64 1.52 3i27A1 LEU 171 HG -0.03 0.03 -0.14 -0.04 1.64 1.45 3i27A1 LEU 171 HD13 -0.03 -0.01 -0.21 -0.04 0.93 0.64 3i27A1 LEU 171 HD23 -0.00 0.04 -0.08 -0.04 0.89 0.80 3i27A1 SER 172 H -0.03 0.17 0.15 -0.55 8.46 8.20 3i27A1 SER 172 HA -0.03 0.15 0.51 -0.75 4.49 4.36 3i27A1 SER 172 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.91 3i27A1 SER 172 HB3 -0.01 -0.01 0.13 -0.04 3.93 4.00 3i27A1 ASP 173 H -0.05 0.12 -0.21 -0.55 8.40 7.71 3i27A1 ASP 173 HA -0.04 0.20 0.48 -0.75 4.63 4.52 3i27A1 ASP 173 HB2 -0.02 -0.08 0.19 -0.04 2.71 2.75 3i27A1 ASP 173 HB3 -0.02 0.13 -0.04 -0.04 2.70 2.73 3i27A1 THR 174 H -0.03 0.17 0.10 -0.55 8.28 7.96 3i27A1 THR 174 HA -0.09 0.15 0.86 -0.75 4.39 4.56 3i27A1 THR 174 HB -0.04 0.07 0.15 -0.04 4.32 4.47 3i27A1 THR 174 HG23 -0.06 0.01 -0.13 -0.04 1.22 1.00 3i27A1 VAL 175 H -0.03 -0.04 -0.22 -0.55 8.24 7.40 3i27A1 VAL 175 HA -0.01 0.14 0.47 -0.75 4.13 3.98 3i27A1 VAL 175 HB -0.02 -0.07 0.02 -0.04 2.12 2.01 3i27A1 VAL 175 HG13 -0.00 0.05 -0.15 -0.04 0.97 0.83 3i27A1 VAL 175 HG23 -0.01 -0.03 0.02 -0.04 0.95 0.89 3i27A1 PRO 176 HA 0.02 0.10 0.31 -0.51 4.44 4.35 3i27A1 PRO 176 HB2 0.02 -0.07 0.06 -0.04 2.28 2.25 3i27A1 PRO 176 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 3i27A1 PRO 176 HG2 0.01 -0.06 0.12 -0.04 2.03 2.06 3i27A1 PRO 176 HG3 0.02 0.18 0.17 -0.04 2.03 2.37 3i27A1 PRO 176 HD2 0.00 -0.02 0.23 -0.04 3.68 3.85 3i27A1 PRO 176 HD3 0.01 0.25 0.31 -0.04 3.65 4.18 3i27A1 THR 177 H 0.03 0.43 0.31 -0.55 8.28 8.49 3i27A1 THR 177 HA 0.02 0.10 0.83 -0.75 4.39 4.58 3i27A1 THR 177 HB 0.01 -0.03 -0.02 -0.04 4.32 4.24 3i27A1 THR 177 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 3i27A1 SER 178 H 0.02 0.23 0.21 -0.55 8.46 8.37 3i27A1 SER 178 HA 0.07 0.35 0.75 -0.75 4.49 4.91 3i27A1 SER 178 HB2 0.03 -0.06 0.05 -0.04 3.95 3.93 3i27A1 SER 178 HB3 0.05 0.03 -0.01 -0.04 3.93 3.96 3i27A1 VAL 179 H 0.06 0.62 0.31 -0.55 8.24 8.69 3i27A1 VAL 179 HA -0.02 0.14 0.68 -0.75 4.13 4.18 3i27A1 VAL 179 HB -0.11 0.07 0.15 -0.04 2.12 2.19 3i27A1 VAL 179 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 3i27A1 VAL 179 HG23 -0.08 0.02 -0.05 -0.04 0.95 0.80 3i27A1 GLN 180 H -0.04 0.13 0.20 -0.55 8.47 8.21 3i27A1 GLN 180 HA -0.05 0.40 1.12 -0.75 4.36 5.07 3i27A1 GLN 180 HB2 -0.05 -0.10 0.17 -0.04 2.15 2.13 3i27A1 GLN 180 HB3 -0.08 0.04 0.00 -0.04 2.02 1.94 3i27A1 GLN 180 HG2 -0.06 -0.02 -0.08 -0.04 2.40 2.20 3i27A1 GLN 180 HG3 -0.05 0.09 -0.19 -0.04 2.39 2.20 3i27A1 GLN 180 HE21 -0.01 0.07 -0.18 -0.04 6.97 6.81 3i27A1 GLN 180 HE22 -0.01 0.02 -0.23 -0.04 7.69 7.43 3i27A1 PHE 181 H -0.24 0.52 0.36 -0.55 8.34 8.44 3i27A1 PHE 181 HA -0.10 0.20 0.92 -0.75 4.62 4.89 3i27A1 PHE 181 HB2 -0.10 0.11 0.06 -0.04 3.15 3.18 3i27A1 PHE 181 HB3 -0.14 0.01 -0.01 -0.04 3.06 2.88 3i27A1 PHE 181 HD2 -0.13 0.01 -0.20 -0.04 7.28 6.92 3i27A1 PHE 181 HE2 -0.40 0.04 -0.18 -0.04 7.38 6.81 3i27A1 PHE 181 HZ -0.94 -0.02 -0.09 -0.04 7.32 6.23 3i27A1 VAL 182 H 0.09 0.29 0.11 -0.55 8.24 8.18 3i27A1 VAL 182 HA -0.04 0.25 1.11 -0.75 4.13 4.69 3i27A1 VAL 182 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 3i27A1 VAL 182 HG13 -0.03 -0.02 -0.29 -0.04 0.97 0.59 3i27A1 VAL 182 HG23 -0.04 -0.01 -0.16 -0.04 0.95 0.70 3i27A1 LEU 183 H -0.01 0.62 0.22 -0.55 8.37 8.65 3i27A1 LEU 183 HA -0.28 0.15 0.75 -0.75 4.35 4.21 3i27A1 LEU 183 HB2 -0.14 -0.02 0.14 -0.04 1.64 1.58 3i27A1 LEU 183 HB3 -1.17 0.06 -0.10 -0.04 1.64 0.39 3i27A1 LEU 183 HG -0.05 -0.05 -0.17 -0.04 1.64 1.34 3i27A1 LEU 183 HD13 -0.32 0.04 -0.23 -0.04 0.93 0.38 3i27A1 LEU 183 HD23 -0.17 0.01 -0.22 -0.04 0.89 0.47 3i27A1 PRO 184 HA 0.02 -0.00 0.33 -0.51 4.44 4.27 3i27A1 PRO 184 HB2 0.04 0.13 0.06 -0.04 2.28 2.47 3i27A1 PRO 184 HB3 0.01 -0.02 0.08 -0.04 2.02 2.06 3i27A1 PRO 184 HG2 0.15 0.02 -0.08 -0.04 2.03 2.08 3i27A1 PRO 184 HG3 0.03 0.04 0.01 -0.04 2.03 2.06 3i27A1 PRO 184 HD2 -0.08 0.08 0.11 -0.04 3.68 3.75 3i27A1 PRO 184 HD3 -0.04 0.26 0.07 -0.04 3.65 3.90 3i27A1 GLY 185 H 0.03 0.07 0.17 -0.55 8.43 8.16 3i27A1 GLY 185 HA2 0.07 0.28 0.63 -0.51 4.01 4.48 3i27A1 GLY 185 HA3 0.03 -0.04 0.33 -0.51 4.01 3.82 3i27A1 SER 186 H 0.03 0.18 -0.08 -0.55 8.46 8.05 3i27A1 SER 186 HA 0.00 0.04 0.45 -0.75 4.49 4.24 3i27A1 SER 186 HB2 -0.00 0.19 -0.09 -0.04 3.95 4.00 3i27A1 SER 186 HB3 0.01 0.03 -0.13 -0.04 3.93 3.79 3i27A1 SER 187 H -0.03 0.77 0.01 -0.55 8.46 8.66 3i27A1 SER 187 HA -0.04 0.05 0.61 -0.75 4.49 4.36 3i27A1 SER 187 HB2 -0.03 0.08 -0.10 -0.04 3.95 3.86 3i27A1 SER 187 HB3 -0.08 0.01 -0.04 -0.04 3.93 3.78 3i27A1 GLY 188 H -0.04 0.14 0.04 -0.55 8.43 8.02 3i27A1 GLY 188 HA2 -0.03 0.04 0.31 -0.51 4.01 3.82 3i27A1 GLY 188 HA3 -0.06 0.02 0.51 -0.51 4.01 3.97 3i27A1 THR 189 H -0.01 0.14 0.19 -0.55 8.28 8.05 3i27A1 THR 189 HA 0.01 0.15 0.56 -0.75 4.39 4.35 3i27A1 THR 189 HB 0.04 0.00 0.11 -0.04 4.32 4.43 3i27A1 THR 189 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 3i27A1 THR 190 H -0.03 0.49 -0.16 -0.55 8.28 8.03 3i27A1 THR 190 HA 0.06 0.06 0.54 -0.75 4.39 4.29 3i27A1 THR 190 HB -0.05 0.05 -0.01 -0.04 4.32 4.27 3i27A1 THR 190 HG23 0.08 0.04 -0.25 -0.04 1.22 1.05 3i27A1 ILE 191 H 0.03 0.10 0.15 -0.55 8.25 7.98 3i27A1 ILE 191 HA 0.00 0.16 0.80 -0.75 4.18 4.39 3i27A1 ILE 191 HB 0.02 -0.10 0.14 -0.04 1.89 1.91 3i27A1 ILE 191 HG12 0.02 0.01 0.04 -0.04 1.49 1.52 3i27A1 ILE 191 HG13 0.02 -0.02 0.03 -0.04 1.21 1.20 3i27A1 ILE 191 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 3i27A1 ILE 191 HD13 0.01 0.01 -0.12 -0.04 0.88 0.74 3i27A1 CYS 192 H -0.01 0.57 -0.06 -0.55 8.50 8.46 3i27A1 CYS 192 HA -0.12 0.23 0.83 -0.75 4.58 4.77 3i27A1 CYS 192 HB2 -0.00 0.20 0.02 -0.04 2.97 3.15 3i27A1 CYS 192 HB3 -0.56 0.06 -0.02 -0.04 2.97 2.41 3i27A1 THR 193 H -0.05 0.36 0.24 -0.55 8.28 8.29 3i27A1 THR 193 HA 0.01 0.06 0.63 -0.75 4.39 4.34 3i27A1 THR 193 HB 0.05 -0.02 0.07 -0.04 4.32 4.38 3i27A1 THR 193 HG23 0.02 -0.03 0.03 -0.04 1.22 1.20 3i27A1 LYS 194 H -0.18 0.46 0.09 -0.55 8.42 8.24 3i27A1 LYS 194 HA -0.15 0.17 0.43 -0.75 4.32 4.01 3i27A1 LYS 194 HB2 -1.12 -0.06 0.03 -0.04 1.87 0.67 3i27A1 LYS 194 HB3 -0.26 0.08 -0.17 -0.04 1.79 1.39 3i27A1 LYS 194 HG2 -0.24 -0.06 -0.19 -0.04 1.46 0.94 3i27A1 LYS 194 HG3 -0.44 -0.03 -0.17 -0.04 1.46 0.78 3i27A1 LYS 194 HD2 0.06 -0.03 -0.27 -0.04 1.69 1.41 3i27A1 LYS 194 HD3 -0.04 0.03 -0.33 -0.04 1.68 1.30 3i27A1 LYS 194 HE2 0.01 -0.01 -0.14 -0.04 2.99 2.82 3i27A1 LYS 194 HE3 0.22 -0.07 -0.10 -0.04 2.99 3.00 3i27A1 HIS 195 H -0.25 0.47 0.25 -0.55 8.41 8.34 3i27A1 HIS 195 HA -0.08 0.32 0.91 -0.75 4.63 5.02 3i27A1 HIS 195 HB2 -0.13 0.05 -0.04 -0.04 3.26 3.11 3i27A1 HIS 195 HB3 -0.07 -0.03 -0.20 -0.04 3.20 2.85 3i27A1 HIS 195 HD2 -0.05 0.03 -0.52 -0.04 6.97 6.39 3i27A1 HIS 195 HE1 -0.03 -0.06 -0.13 -0.04 7.75 7.49 3i27A1 LEU 196 H 0.07 0.57 0.24 -0.55 8.37 8.70 3i27A1 LEU 196 HA 0.03 0.31 0.88 -0.75 4.35 4.82 3i27A1 LEU 196 HB2 0.01 0.05 0.01 -0.04 1.64 1.67 3i27A1 LEU 196 HB3 0.22 -0.12 0.17 -0.04 1.64 1.86 3i27A1 LEU 196 HG 0.08 0.05 -0.17 -0.04 1.64 1.55 3i27A1 LEU 196 HD13 -0.22 0.01 -0.19 -0.04 0.93 0.48 3i27A1 LEU 196 HD23 0.37 -0.01 -0.35 -0.04 0.89 0.85 3i27A1 VAL 197 H 0.08 0.52 0.21 -0.55 8.24 8.50 3i27A1 VAL 197 HA 0.03 0.24 0.90 -0.75 4.13 4.55 3i27A1 VAL 197 HB 0.02 -0.06 -0.04 -0.04 2.12 2.01 3i27A1 VAL 197 HG13 -0.07 0.05 -0.15 -0.04 0.97 0.76 3i27A1 VAL 197 HG23 -0.06 0.03 -0.37 -0.04 0.95 0.50 3i27A1 PRO 198 HA -0.17 0.18 0.78 -0.51 4.44 4.72 3i27A1 PRO 198 HB2 -0.08 0.01 -0.16 -0.04 2.28 2.01 3i27A1 PRO 198 HB3 -0.05 -0.03 -0.07 -0.04 2.02 1.82 3i27A1 PRO 198 HG2 -0.08 -0.04 -0.07 -0.04 2.03 1.79 3i27A1 PRO 198 HG3 -0.20 0.10 -0.18 -0.04 2.03 1.71 3i27A1 PRO 198 HD2 -0.06 0.14 0.25 -0.04 3.68 3.96 3i27A1 PRO 198 HD3 -0.02 0.14 0.11 -0.04 3.65 3.85 3i27A1 PHE 199 H -0.13 0.78 0.35 -0.55 8.34 8.79 3i27A1 PHE 199 HA -0.22 0.14 0.68 -0.75 4.62 4.46 3i27A1 PHE 199 HB2 -0.39 0.04 -0.04 -0.04 3.15 2.72 3i27A1 PHE 199 HB3 -0.27 -0.04 0.14 -0.04 3.06 2.85 3i27A1 PHE 199 HD2 -0.81 -0.03 -0.13 -0.04 7.28 6.27 3i27A1 PHE 199 HE2 -0.10 -0.04 -0.29 -0.04 7.38 6.91 3i27A1 PHE 199 HZ -0.05 0.05 -0.14 -0.04 7.32 7.14 3i27A1 CYS 200 H -0.53 0.26 0.05 -0.55 8.50 7.73 3i27A1 CYS 200 HA -0.63 0.29 1.06 -0.75 4.58 4.54 3i27A1 CYS 200 HB2 -0.46 0.02 -0.13 -0.04 2.97 2.36 3i27A1 CYS 200 HB3 -0.83 -0.00 -0.00 -0.04 2.97 2.10 3i27A1 TYR 201 H -1.07 0.53 0.34 -0.55 8.29 7.54 3i27A1 TYR 201 HA -0.54 0.10 0.52 -0.75 4.56 3.90 3i27A1 TYR 201 HB2 -0.80 0.04 -0.07 -0.04 3.06 2.19 3i27A1 TYR 201 HB3 -0.44 0.13 -0.23 -0.04 2.98 2.40 3i27A1 TYR 201 HD2 -1.00 0.04 -0.58 -0.04 7.15 5.57 3i27A1 TYR 201 HE2 -0.32 -0.03 -0.17 -0.04 6.85 6.29 3i27A1 LEU 202 H -1.79 0.22 0.09 -0.55 8.37 6.34 3i27A1 LEU 202 HA -0.65 0.21 0.87 -0.75 4.35 4.02 3i27A1 LEU 202 HB2 -1.42 0.05 0.12 -0.04 1.64 0.35 3i27A1 LEU 202 HB3 -0.77 0.04 -0.05 -0.04 1.64 0.82 3i27A1 LEU 202 HG -0.70 -0.03 -0.08 -0.04 1.64 0.78 3i27A1 LEU 202 HD13 -0.97 0.02 -0.06 -0.04 0.93 -0.12 3i27A1 LEU 202 HD23 -0.51 -0.01 -0.18 -0.04 0.89 0.16 3i27A1 ASN 203 H -0.39 0.44 0.25 -0.55 8.53 8.29 3i27A1 ASN 203 HA -0.22 0.18 0.57 -0.75 4.76 4.54 3i27A1 ASN 203 HB2 -0.14 -0.07 0.15 -0.04 2.88 2.78 3i27A1 ASN 203 HB3 -0.25 0.05 0.02 -0.04 2.79 2.57 3i27A1 ASN 203 HD21 -0.58 -0.01 -0.03 -0.04 7.03 6.37 3i27A1 ASN 203 HD22 -0.29 0.03 0.00 -0.04 7.74 7.44 3i27A1 HIS 204 H 0.01 0.04 0.16 -0.55 8.41 8.07 3i27A1 HIS 204 HA 0.07 -0.07 0.39 -0.75 4.63 4.27 3i27A1 HIS 204 HB2 -0.01 0.19 -0.01 -0.04 3.26 3.38 3i27A1 HIS 204 HB3 -0.03 0.06 0.16 -0.04 3.20 3.35 3i27A1 HIS 204 HD2 0.04 0.02 0.04 -0.04 6.97 7.02 3i27A1 HIS 204 HE1 0.02 -0.01 -0.09 -0.04 7.75 7.63 3i27A1 GLY 205 H 0.16 -0.10 0.05 -0.55 8.43 7.99 3i27A1 GLY 205 HA2 0.09 -0.24 0.27 -0.51 4.01 3.61 3i27A1 GLY 205 HA3 0.11 0.24 0.31 -0.51 4.01 4.16 3i27A1 CYS 206 H 0.09 0.37 -0.11 -0.55 8.50 8.30 3i27A1 CYS 206 HA 0.11 0.14 0.44 -0.75 4.58 4.52 3i27A1 CYS 206 HB2 0.12 -0.02 -0.72 -0.04 2.97 2.31 3i27A1 CYS 206 HB3 0.07 -0.06 -0.32 -0.04 2.97 2.61 3i27A1 PHE 207 H 0.27 0.74 0.18 -0.55 8.34 8.97 3i27A1 PHE 207 HA 0.05 0.13 0.77 -0.75 4.62 4.82 3i27A1 PHE 207 HB2 -0.44 0.09 -0.07 -0.04 3.15 2.69 3i27A1 PHE 207 HB3 -0.02 0.00 0.09 -0.04 3.06 3.08 3i27A1 PHE 207 HD2 -0.53 0.00 -0.35 -0.04 7.28 6.36 3i27A1 PHE 207 HE2 -0.61 -0.05 -0.08 -0.04 7.38 6.60 3i27A1 PHE 207 HZ 0.16 -0.04 -0.05 -0.04 7.32 7.35 3i27A1 THR 208 H -0.18 0.18 0.08 -0.55 8.28 7.81 3i27A1 THR 208 HA 0.12 0.31 0.64 -0.75 4.39 4.71 3i27A1 THR 208 HB -0.04 -0.01 0.12 -0.04 4.32 4.35 3i27A1 THR 208 HG23 0.04 -0.03 -0.25 -0.04 1.22 0.94 3i27A1 THR 209 H 0.18 0.70 0.41 -0.55 8.28 9.02 3i27A1 THR 209 HA 0.16 0.00 0.32 -0.75 4.39 4.12 3i27A1 THR 209 HB 0.55 0.14 -0.05 -0.04 4.32 4.92 3i27A1 THR 209 HG23 0.21 0.03 -0.15 -0.04 1.22 1.27 3i27A1 GLY 210 H 0.08 0.15 0.11 -0.55 8.43 8.23 3i27A1 GLY 210 HA2 0.03 0.03 0.33 -0.51 4.01 3.89 3i27A1 GLY 210 HA3 0.02 0.11 0.34 -0.51 4.01 3.97 3i27A1 GLY 211 H 0.05 0.02 -0.28 -0.55 8.43 7.68 3i27A1 GLY 211 HA2 0.03 -0.03 0.23 -0.51 4.01 3.74 3i27A1 GLY 211 HA3 0.03 0.12 0.30 -0.51 4.01 3.95 3i27A1 SER 212 H 0.06 0.41 -0.27 -0.55 8.46 8.11 3i27A1 SER 212 HA 0.05 0.06 0.17 -0.75 4.49 4.01 3i27A1 SER 212 HB2 0.04 -0.07 0.11 -0.04 3.95 3.99 3i27A1 SER 212 HB3 0.03 0.10 -0.07 -0.04 3.93 3.96 3i27A1 CYS 213 H 0.06 0.16 0.02 -0.55 8.50 8.19 3i27A1 CYS 213 HA 0.11 0.09 0.39 -0.75 4.58 4.42 3i27A1 CYS 213 HB2 0.05 -0.04 -0.00 -0.04 2.97 2.94 3i27A1 CYS 213 HB3 0.06 0.01 0.08 -0.04 2.97 3.08 3i27A1 LEU 214 H 0.22 0.65 0.10 -0.55 8.37 8.80 3i27A1 LEU 214 HA 0.10 0.10 0.57 -0.75 4.35 4.37 3i27A1 LEU 214 HB2 0.31 0.06 0.14 -0.04 1.64 2.11 3i27A1 LEU 214 HB3 0.10 0.11 0.01 -0.04 1.64 1.82 3i27A1 LEU 214 HG 0.09 0.05 -0.10 -0.04 1.64 1.64 3i27A1 LEU 214 HD13 -0.10 -0.01 -0.06 -0.04 0.93 0.72 3i27A1 LEU 214 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.75 3i27A1 PRO 215 HA -0.06 0.15 0.61 -0.51 4.44 4.63 3i27A1 PRO 215 HB2 -0.05 0.01 -0.05 -0.04 2.28 2.15 3i27A1 PRO 215 HB3 -0.38 -0.08 -0.09 -0.04 2.02 1.43 3i27A1 PRO 215 HG2 0.11 0.04 0.07 -0.04 2.03 2.21 3i27A1 PRO 215 HG3 0.07 0.01 0.10 -0.04 2.03 2.17 3i27A1 PRO 215 HD2 0.07 0.11 0.21 -0.04 3.68 4.03 3i27A1 PRO 215 HD3 0.07 0.21 0.26 -0.04 3.65 4.15 3i27A1 PHE 216 H -0.03 0.57 0.26 -0.55 8.34 8.59 3i27A1 PHE 216 HA -0.03 0.15 0.90 -0.75 4.62 4.90 3i27A1 PHE 216 HB2 -0.30 0.11 0.14 -0.04 3.15 3.06 3i27A1 PHE 216 HB3 -0.02 -0.05 0.22 -0.04 3.06 3.17 3i27A1 PHE 216 HD2 -0.72 0.00 -0.16 -0.04 7.28 6.36 3i27A1 PHE 216 HE2 -0.65 0.03 -0.02 -0.04 7.38 6.70 3i27A1 PHE 216 HZ -0.37 0.04 -0.03 -0.04 7.32 6.92 3i27A1 GLY 217 H -0.11 0.32 0.04 -0.55 8.43 8.13 3i27A1 GLY 217 HA2 0.11 0.44 1.09 -0.51 4.01 5.13 3i27A1 GLY 217 HA3 0.13 -0.09 0.35 -0.51 4.01 3.90 3i27A1 VAL 218 H 0.22 0.40 0.32 -0.55 8.24 8.63 3i27A1 VAL 218 HA 0.13 0.33 1.11 -0.75 4.13 4.94 3i27A1 VAL 218 HB 0.14 0.08 0.18 -0.04 2.12 2.48 3i27A1 VAL 218 HG13 -0.08 -0.02 -0.18 -0.04 0.97 0.65 3i27A1 VAL 218 HG23 0.12 -0.01 -0.05 -0.04 0.95 0.96 3i27A1 SER 219 H 0.24 0.63 0.44 -0.55 8.46 9.22 3i27A1 SER 219 HA 0.12 0.14 0.85 -0.75 4.49 4.85 3i27A1 SER 219 HB2 -0.26 0.07 0.01 -0.04 3.95 3.74 3i27A1 SER 219 HB3 0.03 -0.02 -0.17 -0.04 3.93 3.72 3i27A1 TYR 220 H -0.00 0.55 0.39 -0.55 8.29 8.67 3i27A1 TYR 220 HA 0.30 0.38 1.09 -0.75 4.56 5.58 3i27A1 TYR 220 HB2 0.33 -0.07 0.14 -0.04 3.06 3.42 3i27A1 TYR 220 HB3 0.26 0.00 -0.01 -0.04 2.98 3.20 3i27A1 TYR 220 HD2 0.23 0.07 -0.06 -0.04 7.15 7.34 3i27A1 TYR 220 HE2 0.07 0.16 -0.17 -0.04 6.85 6.87 3i27A1 VAL 221 H 0.32 0.60 0.32 -0.55 8.24 8.92 3i27A1 VAL 221 HA 0.38 0.33 1.02 -0.75 4.13 5.11 3i27A1 VAL 221 HB 0.18 -0.08 0.02 -0.04 2.12 2.20 3i27A1 VAL 221 HG13 0.22 0.01 0.01 -0.04 0.97 1.17 3i27A1 VAL 221 HG23 0.22 -0.00 -0.33 -0.04 0.95 0.79 3i27A1 SER 222 H 0.32 0.58 0.36 -0.55 8.46 9.17 3i27A1 SER 222 HA -0.01 0.13 0.45 -0.75 4.49 4.29 3i27A1 SER 222 HB2 -0.23 -0.02 0.27 -0.04 3.95 3.94 3i27A1 SER 222 HB3 -0.45 0.15 0.11 -0.04 3.93 3.70 3i27A1 ASP 223 H -0.04 0.19 0.17 -0.55 8.40 8.17 3i27A1 ASP 223 HA 0.02 0.10 0.50 -0.75 4.63 4.49 3i27A1 ASP 223 HB2 -0.02 -0.00 0.13 -0.04 2.71 2.77 3i27A1 ASP 223 HB3 -0.00 0.03 0.06 -0.04 2.70 2.75 3i27A1 SER 224 H 0.05 0.02 -0.28 -0.55 8.46 7.71 3i27A1 SER 224 HA 0.08 0.24 0.87 -0.75 4.49 4.93 3i27A1 SER 224 HB2 0.10 0.03 0.16 -0.04 3.95 4.20 3i27A1 SER 224 HB3 0.05 -0.01 -0.05 -0.04 3.93 3.87 3i27A1 PHE 225 H 0.22 0.42 -0.20 -0.55 8.34 8.23 3i27A1 PHE 225 HA 0.15 0.16 0.86 -0.75 4.62 5.04 3i27A1 PHE 225 HB2 0.25 0.05 -0.34 -0.04 3.15 3.07 3i27A1 PHE 225 HB3 0.31 -0.15 -0.08 -0.04 3.06 3.10 3i27A1 PHE 225 HD2 0.21 0.01 -0.24 -0.04 7.28 7.22 3i27A1 PHE 225 HE2 0.13 0.05 -0.06 -0.04 7.38 7.46 3i27A1 PHE 225 HZ 0.00 -0.03 -0.12 -0.04 7.32 7.13 3i27A1 TYR 226 H -0.44 0.27 0.18 -0.55 8.29 7.75 3i27A1 TYR 226 HA 0.01 0.28 0.67 -0.75 4.56 4.77 3i27A1 TYR 226 HB2 -0.05 0.05 0.01 -0.04 3.06 3.02 3i27A1 TYR 226 HB3 -0.15 -0.04 0.08 -0.04 2.98 2.83 3i27A1 TYR 226 HD2 -0.10 0.01 -0.14 -0.04 7.15 6.88 3i27A1 TYR 226 HE2 -0.10 -0.02 -0.13 -0.04 6.85 6.57 3i27A1 TYR 227 H -0.52 0.63 0.28 -0.55 8.29 8.14 3i27A1 TYR 227 HA -0.49 0.10 0.54 -0.75 4.56 3.95 3i27A1 TYR 227 HB2 -0.41 0.04 -0.05 -0.04 3.06 2.60 3i27A1 TYR 227 HB3 -0.52 -0.04 0.09 -0.04 2.98 2.47 3i27A1 TYR 227 HD2 -0.92 0.02 -0.06 -0.04 7.15 6.16 3i27A1 TYR 227 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 3i27A1 GLY 228 H -0.79 0.24 0.17 -0.55 8.43 7.50 3i27A1 GLY 228 HA2 -0.27 0.23 1.00 -0.51 4.01 4.46 3i27A1 GLY 228 HA3 -0.28 -0.00 0.26 -0.51 4.01 3.47 3i27A1 TYR 229 H 0.19 0.71 0.36 -0.55 8.29 9.00 3i27A1 TYR 229 HA -0.16 0.09 0.74 -0.75 4.56 4.49 3i27A1 TYR 229 HB2 -0.64 0.04 -0.12 -0.04 3.06 2.29 3i27A1 TYR 229 HB3 -0.32 -0.00 0.00 -0.04 2.98 2.62 3i27A1 TYR 229 HD2 -0.32 -0.00 -0.15 -0.04 7.15 6.64 3i27A1 TYR 229 HE2 -0.14 0.05 -0.03 -0.04 6.85 6.69 3i27A1 TYR 230 H -0.59 0.24 0.16 -0.55 8.29 7.55 3i27A1 TYR 230 HA -0.20 0.31 0.89 -0.75 4.56 4.80 3i27A1 TYR 230 HB2 -0.08 0.04 -0.13 -0.04 3.06 2.85 3i27A1 TYR 230 HB3 -0.16 -0.03 0.04 -0.04 2.98 2.78 3i27A1 TYR 230 HD2 -0.06 -0.02 -0.19 -0.04 7.15 6.84 3i27A1 TYR 230 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.71 3i27A1 ASP 231 H -0.64 0.53 0.12 -0.55 8.40 7.87 3i27A1 ASP 231 HA -0.15 0.02 0.47 -0.75 4.63 4.22 3i27A1 ASP 231 HB2 -0.36 0.07 -0.08 -0.04 2.71 2.31 3i27A1 ASP 231 HB3 -0.00 0.16 0.08 -0.04 2.70 2.90 3i27A1 ALA 232 H -0.01 0.16 0.09 -0.55 8.40 8.08 3i27A1 ALA 232 HA -0.06 0.21 0.80 -0.75 4.34 4.54 3i27A1 ALA 232 HB3 0.09 0.02 0.04 -0.04 1.41 1.53 3i27A1 THR 233 H 0.02 -0.01 -0.05 -0.55 8.28 7.69 3i27A1 THR 233 HA 0.04 0.20 0.35 -0.75 4.39 4.23 3i27A1 THR 233 HB 0.04 0.05 0.04 -0.04 4.32 4.40 3i27A1 THR 233 HG23 0.04 -0.00 0.03 -0.04 1.22 1.24 3i27A1 PRO 234 HA 0.04 0.13 0.37 -0.51 4.44 4.47 3i27A1 PRO 234 HB2 0.02 0.00 0.08 -0.04 2.28 2.34 3i27A1 PRO 234 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 3i27A1 PRO 234 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 3i27A1 PRO 234 HG3 0.03 0.07 0.07 -0.04 2.03 2.17 3i27A1 PRO 234 HD2 0.03 0.04 0.21 -0.04 3.68 3.92 3i27A1 PRO 234 HD3 0.04 0.35 0.21 -0.04 3.65 4.22 3i27A1 THR 239 HA -0.01 -0.10 0.26 -0.75 4.39 3.79 3i27A1 THR 239 HB -0.01 -0.02 0.02 -0.04 4.32 4.27 3i27A1 THR 239 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.19 3i27A1 GLU 240 H -0.02 0.07 0.12 -0.55 8.60 8.23 3i27A1 GLU 240 HA -0.10 0.19 0.82 -0.75 4.29 4.45 3i27A1 GLU 240 HB2 -0.03 -0.04 0.16 -0.04 2.09 2.14 3i27A1 GLU 240 HB3 -0.03 -0.07 0.17 -0.04 1.99 2.01 3i27A1 GLU 240 HG2 -0.26 0.08 -0.15 -0.04 2.34 1.97 3i27A1 GLU 240 HG3 -0.06 0.10 0.09 -0.04 2.34 2.43 3i27A1 SER 241 H -0.23 0.30 0.14 -0.55 8.46 8.12 3i27A1 SER 241 HA -0.01 0.09 0.82 -0.75 4.49 4.63 3i27A1 SER 241 HB2 -0.04 0.02 -0.18 -0.04 3.95 3.70 3i27A1 SER 241 HB3 -0.11 0.05 0.02 -0.04 3.93 3.84 3i27A1 HIS 242 H 0.23 0.15 0.21 -0.55 8.41 8.45 3i27A1 HIS 242 HA 0.11 0.30 0.57 -0.75 4.63 4.86 3i27A1 HIS 242 HB2 -0.25 -0.19 -0.03 -0.04 3.26 2.75 3i27A1 HIS 242 HB3 -0.24 0.04 -0.03 -0.04 3.20 2.92 3i27A1 HIS 242 HD2 -0.24 -0.10 -0.19 -0.04 6.97 6.40 3i27A1 HIS 242 HE1 -0.00 0.38 -0.28 -0.04 7.75 7.80 3i27A1 ASP 243 H 0.04 0.23 0.05 -0.55 8.40 8.17 3i27A1 ASP 243 HA 0.21 -0.11 1.00 -0.75 4.63 4.97 3i27A1 ASP 243 HB2 -0.12 0.01 0.01 -0.04 2.71 2.57 3i27A1 ASP 243 HB3 -0.02 0.10 -0.10 -0.04 2.70 2.64 3i27A1 TYR 244 H 0.29 -0.08 0.16 -0.55 8.29 8.11 3i27A1 TYR 244 HA -0.28 0.29 0.75 -0.75 4.56 4.57 3i27A1 TYR 244 HB2 0.29 -0.12 0.12 -0.04 3.06 3.30 3i27A1 TYR 244 HB3 0.21 -0.09 0.16 -0.04 2.98 3.23 3i27A1 TYR 244 HD2 -0.07 -0.05 -0.25 -0.04 7.15 6.74 3i27A1 TYR 244 HE2 -0.05 0.05 -0.16 -0.04 6.85 6.64 3i27A1 VAL 245 H -0.83 0.71 0.36 -0.55 8.24 7.94 3i27A1 VAL 245 HA -0.41 0.11 0.85 -0.75 4.13 3.92 3i27A1 VAL 245 HB -1.33 0.02 0.02 -0.04 2.12 0.79 3i27A1 VAL 245 HG13 -0.30 0.01 -0.12 -0.04 0.97 0.52 3i27A1 VAL 245 HG23 -0.35 0.01 -0.21 -0.04 0.95 0.36 3i27A1 CYS 246 H -0.34 0.18 0.17 -0.55 8.50 7.97 3i27A1 CYS 246 HA -0.44 0.34 1.09 -0.75 4.58 4.82 3i27A1 CYS 246 HB2 -0.25 -0.08 -0.05 -0.04 2.97 2.55 3i27A1 CYS 246 HB3 -0.54 0.09 -0.08 -0.04 2.97 2.39 3i27A1 ASP 247 H -0.18 0.81 0.35 -0.55 8.40 8.84 3i27A1 ASP 247 HA -0.09 0.12 0.66 -0.75 4.63 4.56 3i27A1 ASP 247 HB2 -0.05 0.01 0.02 -0.04 2.71 2.65 3i27A1 ASP 247 HB3 -0.08 0.03 -0.00 -0.04 2.70 2.60 3i27A1 TYR 248 H 0.09 0.20 0.05 -0.55 8.29 8.08 3i27A1 TYR 248 HA 0.04 0.19 0.68 -0.75 4.56 4.72 3i27A1 TYR 248 HB2 0.01 0.03 0.02 -0.04 3.06 3.09 3i27A1 TYR 248 HB3 0.07 0.03 -0.10 -0.04 2.98 2.94 3i27A1 TYR 248 HD2 0.10 0.03 -0.23 -0.04 7.15 7.01 3i27A1 TYR 248 HE2 0.02 0.04 -0.13 -0.04 6.85 6.75 3i27A1 LEU 249 H 0.06 0.68 0.28 -0.55 8.37 8.84 3i27A1 LEU 249 HA 0.02 0.09 0.66 -0.75 4.35 4.36 3i27A1 LEU 249 HB2 0.05 0.05 0.00 -0.04 1.64 1.70 3i27A1 LEU 249 HB3 0.12 0.07 -0.11 -0.04 1.64 1.68 3i27A1 LEU 249 HG -0.19 0.04 -0.20 -0.04 1.64 1.24 3i27A1 LEU 249 HD13 -0.13 -0.00 -0.11 -0.04 0.93 0.65 3i27A1 LEU 249 HD23 -0.79 0.00 -0.20 -0.04 0.89 -0.13 3i27A1 PHE 250 H 0.24 0.13 0.17 -0.55 8.34 8.32 3i27A1 PHE 250 HA 0.04 0.20 0.76 -0.75 4.62 4.87 3i27A1 PHE 250 HB2 0.02 0.00 0.11 -0.04 3.15 3.24 3i27A1 PHE 250 HB3 0.07 -0.05 0.19 -0.04 3.06 3.24 3i27A1 PHE 250 HD2 0.05 -0.03 -0.28 -0.04 7.28 6.97 3i27A1 PHE 250 HE2 0.04 0.02 -0.11 -0.04 7.38 7.29 3i27A1 PHE 250 HZ 0.04 0.03 -0.08 -0.04 7.32 7.27 3i27A1 MET 251 H -0.19 0.72 0.29 -0.55 8.47 8.75 3i27A1 MET 251 HA 0.02 0.11 0.88 -0.75 4.52 4.78 3i27A1 MET 251 HB2 -0.20 0.00 -0.07 -0.04 2.15 1.84 3i27A1 MET 251 HB3 -0.51 0.05 -0.11 -0.04 2.03 1.42 3i27A1 MET 251 HG2 -0.56 0.04 -0.25 -0.04 2.63 1.82 3i27A1 MET 251 HG3 -0.10 -0.03 -0.57 -0.04 2.56 1.82 3i27A1 MET 251 HE3 -1.41 -0.00 -0.18 -0.04 2.10 0.47 3i27A1 GLU 252 H 0.17 0.06 0.06 -0.55 8.60 8.35 3i27A1 GLU 252 HA 0.11 0.18 0.52 -0.75 4.29 4.34 3i27A1 GLU 252 HB2 0.17 -0.09 0.07 -0.04 2.09 2.20 3i27A1 GLU 252 HB3 0.13 0.11 0.11 -0.04 1.99 2.30 3i27A1 GLU 252 HG2 0.28 0.13 0.06 -0.04 2.34 2.77 3i27A1 GLU 252 HG3 0.36 -0.09 0.00 -0.04 2.34 2.57 3i27A1 PRO 253 HA 0.11 0.10 0.41 -0.51 4.44 4.54 3i27A1 PRO 253 HB2 0.07 -0.14 -0.14 -0.04 2.28 2.03 3i27A1 PRO 253 HB3 0.17 0.24 -0.13 -0.04 2.02 2.25 3i27A1 PRO 253 HG2 0.07 -0.11 0.07 -0.04 2.03 2.02 3i27A1 PRO 253 HG3 0.07 0.24 0.17 -0.04 2.03 2.47 3i27A1 PRO 253 HD2 0.10 0.13 0.16 -0.04 3.68 4.02 3i27A1 PRO 253 HD3 0.11 0.12 -0.34 -0.04 3.65 3.50 3i27A1 GLY 254 H 0.02 0.59 0.26 -0.55 8.43 8.75 3i27A1 GLY 254 HA2 -0.09 -0.07 0.32 -0.51 4.01 3.67 3i27A1 GLY 254 HA3 -0.18 0.14 0.50 -0.51 4.01 3.95 3i27A1 THR 255 H -0.25 0.12 0.18 -0.55 8.28 7.78 3i27A1 THR 255 HA -0.17 0.31 1.01 -0.75 4.39 4.78 3i27A1 THR 255 HB -0.16 -0.07 0.14 -0.04 4.32 4.19 3i27A1 THR 255 HG23 -0.14 0.01 -0.12 -0.04 1.22 0.94 3i27A1 TYR 256 H -0.40 0.69 0.35 -0.55 8.29 8.38 3i27A1 TYR 256 HA -0.26 0.15 0.94 -0.75 4.56 4.65 3i27A1 TYR 256 HB2 -1.86 -0.02 -0.05 -0.04 3.06 1.09 3i27A1 TYR 256 HB3 -0.50 0.03 -0.05 -0.04 2.98 2.43 3i27A1 TYR 256 HD2 -0.31 -0.01 -0.37 -0.04 7.15 6.42 3i27A1 TYR 256 HE2 -0.29 0.06 -0.25 -0.04 6.85 6.32 3i27A1 ASN 257 H 0.01 0.76 0.40 -0.55 8.53 9.16 3i27A1 ASN 257 HA 0.01 0.28 1.07 -0.75 4.76 5.36 3i27A1 ASN 257 HB2 0.09 -0.00 0.18 -0.04 2.88 3.11 3i27A1 ASN 257 HB3 0.10 0.00 -0.10 -0.04 2.79 2.76 3i27A1 ASN 257 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.90 3i27A1 ASN 257 HD22 0.05 -0.01 -0.06 -0.04 7.74 7.68 3i27A1 ALA 258 H 0.23 0.66 0.36 -0.55 8.40 9.11 3i27A1 ALA 258 HA 0.50 0.27 1.04 -0.75 4.34 5.39 3i27A1 ALA 258 HB3 0.32 0.03 0.22 -0.04 1.41 1.94 3i27A1 SER 259 H 0.28 0.68 0.30 -0.55 8.46 9.17 3i27A1 SER 259 HA 0.12 0.25 1.08 -0.75 4.49 5.20 3i27A1 SER 259 HB2 0.17 -0.05 0.03 -0.04 3.95 4.06 3i27A1 SER 259 HB3 0.12 0.02 0.02 -0.04 3.93 4.05 3i27A1 THR 260 H 0.08 0.68 0.46 -0.55 8.28 8.95 3i27A1 THR 260 HA 0.08 0.28 0.96 -0.75 4.39 4.97 3i27A1 THR 260 HB 0.04 0.10 0.19 -0.04 4.32 4.60 3i27A1 THR 260 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.11 3i27A1 VAL 261 H 0.08 0.56 0.30 -0.55 8.24 8.63 3i27A1 VAL 261 HA 0.07 0.05 0.66 -0.75 4.13 4.16 3i27A1 VAL 261 HB 0.16 -0.02 0.15 -0.04 2.12 2.37 3i27A1 VAL 261 HG13 0.25 -0.00 -0.01 -0.04 0.97 1.16 3i27A1 VAL 261 HG23 0.12 0.02 -0.06 -0.04 0.95 0.99 3i27A1 GLY 262 H -0.01 0.07 -0.27 -0.55 8.43 7.68 3i27A1 GLY 262 HA2 -0.05 0.09 -0.13 -0.51 4.01 3.41 3i27A1 GLY 262 HA3 -0.04 0.36 0.63 -0.51 4.01 4.45 3i27A1 LYS 263 H -0.14 0.19 0.00 -0.55 8.42 7.92 3i27A1 LYS 263 HA -0.27 0.13 0.48 -0.75 4.32 3.91 3i27A1 LYS 263 HB2 -0.36 -0.03 -0.11 -0.04 1.87 1.33 3i27A1 LYS 263 HB3 -0.85 0.20 0.19 -0.04 1.79 1.29 3i27A1 LYS 263 HG2 -0.73 0.01 -0.07 -0.04 1.46 0.63 3i27A1 LYS 263 HG3 -1.43 -0.03 -0.18 -0.04 1.46 -0.22 3i27A1 LYS 263 HD2 -0.27 -0.08 -0.05 -0.04 1.69 1.25 3i27A1 LYS 263 HD3 -0.29 0.01 0.13 -0.04 1.68 1.49 3i27A1 LYS 263 HE2 -0.18 0.00 -0.21 -0.04 2.99 2.57 3i27A1 LYS 263 HE3 -0.14 -0.04 -0.16 -0.04 2.99 2.61 3i27A1 PHE 264 H -0.42 0.51 0.17 -0.55 8.34 8.06 3i27A1 PHE 264 HA -0.22 0.22 0.70 -0.75 4.62 4.56 3i27A1 PHE 264 HB2 -0.88 -0.05 0.09 -0.04 3.15 2.27 3i27A1 PHE 264 HB3 -0.69 -0.01 0.00 -0.04 3.06 2.32 3i27A1 PHE 264 HD2 -0.45 0.04 0.09 -0.04 7.28 6.92 3i27A1 PHE 264 HE2 -0.33 0.06 -0.12 -0.04 7.38 6.94 3i27A1 PHE 264 HZ 0.10 0.08 -0.06 -0.04 7.32 7.39 3i27A1 LEU 265 H 0.00 0.65 0.35 -0.55 8.37 8.83 3i27A1 LEU 265 HA 0.05 0.16 0.89 -0.75 4.35 4.70 3i27A1 LEU 265 HB2 0.03 -0.02 -0.27 -0.04 1.64 1.34 3i27A1 LEU 265 HB3 0.07 -0.05 -0.07 -0.04 1.64 1.55 3i27A1 LEU 265 HG 0.27 0.02 -0.34 -0.04 1.64 1.54 3i27A1 LEU 265 HD13 0.10 0.01 -0.15 -0.04 0.93 0.85 3i27A1 LEU 265 HD23 0.15 -0.01 -0.18 -0.04 0.89 0.81 3i27A1 VAL 266 H 0.11 0.25 0.09 -0.55 8.24 8.14 3i27A1 VAL 266 HA -0.05 0.55 0.96 -0.75 4.13 4.83 3i27A1 VAL 266 HB 0.01 -0.08 0.11 -0.04 2.12 2.13 3i27A1 VAL 266 HG13 -0.12 0.06 -0.14 -0.04 0.97 0.72 3i27A1 VAL 266 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 3i27A1 TYR 267 H -0.29 0.46 0.20 -0.55 8.29 8.11 3i27A1 TYR 267 HA -0.17 0.15 0.65 -0.75 4.56 4.43 3i27A1 TYR 267 HB2 -0.33 0.05 0.08 -0.04 3.06 2.82 3i27A1 TYR 267 HB3 -0.01 0.00 -0.14 -0.04 2.98 2.79 3i27A1 TYR 267 HD2 -0.10 0.13 -0.31 -0.04 7.15 6.83 3i27A1 TYR 267 HE2 -0.03 0.01 -0.12 -0.04 6.85 6.67 3i27A1 PRO 268 HA -0.21 -0.04 0.59 -0.51 4.44 4.27 3i27A1 PRO 268 HB2 -0.28 0.09 -0.03 -0.04 2.28 2.02 3i27A1 PRO 268 HB3 -0.27 0.13 0.11 -0.04 2.02 1.94 3i27A1 PRO 268 HG2 -1.00 0.02 -0.02 -0.04 2.03 0.99 3i27A1 PRO 268 HG3 -1.11 0.04 -0.02 -0.04 2.03 0.90 3i27A1 PRO 268 HD2 -1.82 0.06 0.16 -0.04 3.68 2.05 3i27A1 PRO 268 HD3 -1.50 0.14 0.17 -0.04 3.65 2.41 3i27A1 THR 269 H -0.16 0.03 0.31 -0.55 8.28 7.91 3i27A1 THR 269 HA -0.03 0.24 0.87 -0.75 4.39 4.71 3i27A1 THR 269 HB -0.05 -0.03 0.11 -0.04 4.32 4.31 3i27A1 THR 269 HG23 -0.13 -0.01 -0.04 -0.04 1.22 0.99 3i27A1 LYS 270 H -0.14 0.07 0.24 -0.55 8.42 8.03 3i27A1 LYS 270 HA -0.10 0.18 0.83 -0.75 4.32 4.48 3i27A1 LYS 270 HB2 -0.17 0.07 0.02 -0.04 1.87 1.76 3i27A1 LYS 270 HB3 -0.17 0.04 0.09 -0.04 1.79 1.72 3i27A1 LYS 270 HG2 -0.09 0.02 -0.04 -0.04 1.46 1.30 3i27A1 LYS 270 HG3 -0.11 -0.18 -0.53 -0.04 1.46 0.59 3i27A1 LYS 270 HD2 -0.08 -0.14 -0.27 -0.04 1.69 1.16 3i27A1 LYS 270 HD3 -0.13 0.29 -0.17 -0.04 1.68 1.62 3i27A1 LYS 270 HE2 -0.13 -0.01 -0.14 -0.04 2.99 2.67 3i27A1 LYS 270 HE3 -0.08 -0.11 -0.19 -0.04 2.99 2.57 3i27A1 SER 271 H -0.12 0.54 0.33 -0.55 8.46 8.66 3i27A1 SER 271 HA -0.05 0.20 0.65 -0.75 4.49 4.54 3i27A1 SER 271 HB2 0.10 0.08 -0.06 -0.04 3.95 4.02 3i27A1 SER 271 HB3 -0.04 0.01 -0.26 -0.04 3.93 3.60 3i27A1 TYR 272 H 0.16 0.43 0.23 -0.55 8.29 8.56 3i27A1 TYR 272 HA 0.03 0.21 0.84 -0.75 4.56 4.89 3i27A1 TYR 272 HB2 0.02 -0.05 0.17 -0.04 3.06 3.16 3i27A1 TYR 272 HB3 0.00 0.05 -0.13 -0.04 2.98 2.86 3i27A1 TYR 272 HD2 0.11 0.02 -0.17 -0.04 7.15 7.06 3i27A1 TYR 272 HE2 0.09 -0.01 -0.11 -0.04 6.85 6.78 3i27A1 CYS 273 H 0.02 0.62 0.19 -0.55 8.50 8.78 3i27A1 CYS 273 HA -0.42 0.23 0.76 -0.75 4.58 4.40 3i27A1 CYS 273 HB2 -0.08 -0.00 -0.02 -0.04 2.97 2.82 3i27A1 CYS 273 HB3 -0.04 0.10 0.13 -0.04 2.97 3.13 3i27A1 MET 274 H -0.23 0.71 0.35 -0.55 8.47 8.75 3i27A1 MET 274 HA 0.02 0.30 0.92 -0.75 4.52 5.00 3i27A1 MET 274 HB2 -0.08 -0.05 -0.04 -0.04 2.15 1.94 3i27A1 MET 274 HB3 0.00 0.10 0.08 -0.04 2.03 2.17 3i27A1 MET 274 HG2 0.04 -0.01 -0.19 -0.04 2.63 2.43 3i27A1 MET 274 HG3 -0.02 -0.01 -0.42 -0.04 2.56 2.08 3i27A1 MET 274 HE3 -0.10 -0.02 -0.12 -0.04 2.10 1.82 3i27A1 ASP 275 H 0.03 0.18 0.28 -0.55 8.40 8.33 3i27A1 ASP 275 HA -0.01 -0.04 0.88 -0.75 4.63 4.71 3i27A1 ASP 275 HB2 0.02 -0.06 0.28 -0.04 2.71 2.91 3i27A1 ASP 275 HB3 0.02 0.23 0.21 -0.04 2.70 3.12 3i27A1 THR 276 H 0.03 0.14 0.25 -0.55 8.28 8.15 3i27A1 THR 276 HA 0.04 0.53 1.13 -0.75 4.39 5.34 3i27A1 THR 276 HB 0.04 -0.11 0.11 -0.04 4.32 4.32 3i27A1 THR 276 HG23 0.05 0.01 -0.04 -0.04 1.22 1.20 3i27A1 MET 277 H 0.04 0.71 0.17 -0.55 8.47 8.84 3i27A1 MET 277 HA 0.03 0.08 0.56 -0.75 4.52 4.43 3i27A1 MET 277 HB2 0.03 -0.09 0.04 -0.04 2.15 2.08 3i27A1 MET 277 HB3 0.03 -0.05 -0.04 -0.04 2.03 1.93 3i27A1 MET 277 HG2 0.03 -0.02 -0.53 -0.04 2.63 2.07 3i27A1 MET 277 HG3 0.03 0.16 -0.14 -0.04 2.56 2.56 3i27A1 MET 277 HE3 0.01 0.09 -0.03 -0.04 2.10 2.12 3i27A1 ASN 278 H 0.03 0.11 0.05 -0.55 8.53 8.18 3i27A1 ASN 278 HA 0.03 0.22 0.53 -0.75 4.76 4.79 3i27A1 ASN 278 HB2 0.03 -0.02 0.13 -0.04 2.88 2.98 3i27A1 ASN 278 HB3 0.03 0.01 0.17 -0.04 2.79 2.95 3i27A1 ASN 278 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 3i27A1 ASN 278 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 3i27A1 ILE 279 H 0.03 0.32 -0.53 -0.55 8.25 7.52 3i27A1 ILE 279 HA 0.02 0.09 0.64 -0.75 4.18 4.18 3i27A1 ILE 279 HB 0.01 0.05 0.01 -0.04 1.89 1.92 3i27A1 ILE 279 HG12 0.02 -0.18 -0.10 -0.04 1.49 1.19 3i27A1 ILE 279 HG13 0.00 0.16 -0.18 -0.04 1.21 1.14 3i27A1 ILE 279 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.73 3i27A1 ILE 279 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 3i27A1 THR 280 H 0.01 0.13 0.11 -0.55 8.28 7.99 3i27A1 THR 280 HA 0.02 0.49 0.96 -0.75 4.39 5.10 3i27A1 THR 280 HB 0.02 -0.08 0.18 -0.04 4.32 4.40 3i27A1 THR 280 HG23 0.04 0.00 -0.11 -0.04 1.22 1.11 3i27A1 VAL 281 H -0.02 0.72 0.23 -0.55 8.24 8.62 3i27A1 VAL 281 HA -0.18 0.09 0.92 -0.75 4.13 4.21 3i27A1 VAL 281 HB -0.11 0.21 0.18 -0.04 2.12 2.37 3i27A1 VAL 281 HG13 -0.67 0.01 -0.09 -0.04 0.97 0.18 3i27A1 VAL 281 HG23 -0.12 -0.07 -0.18 -0.04 0.95 0.54 3i27A1 PRO 282 HA 0.05 0.15 0.48 -0.51 4.44 4.62 3i27A1 PRO 282 HB2 0.13 -0.00 -0.20 -0.04 2.28 2.16 3i27A1 PRO 282 HB3 0.05 0.00 -0.24 -0.04 2.02 1.79 3i27A1 PRO 282 HG2 0.22 -0.05 -0.15 -0.04 2.03 2.01 3i27A1 PRO 282 HG3 0.08 0.10 0.02 -0.04 2.03 2.19 3i27A1 PRO 282 HD2 -0.20 0.00 0.16 -0.04 3.68 3.60 3i27A1 PRO 282 HD3 -0.01 0.18 0.11 -0.04 3.65 3.89 3i27A1 VAL 283 H 0.08 0.42 0.34 -0.55 8.24 8.53 3i27A1 VAL 283 HA 0.16 0.13 0.85 -0.75 4.13 4.52 3i27A1 VAL 283 HB 0.43 -0.09 0.09 -0.04 2.12 2.51 3i27A1 VAL 283 HG13 0.23 0.03 -0.04 -0.04 0.97 1.15 3i27A1 VAL 283 HG23 -0.09 0.01 -0.07 -0.04 0.95 0.76 3i27A1 GLN 284 H 0.26 0.51 0.33 -0.55 8.47 9.02 3i27A1 GLN 284 HA 0.06 0.26 0.95 -0.75 4.36 4.87 3i27A1 GLN 284 HB2 0.23 0.11 0.31 -0.04 2.15 2.75 3i27A1 GLN 284 HB3 0.34 -0.06 0.02 -0.04 2.02 2.27 3i27A1 GLN 284 HG2 0.25 0.03 -0.12 -0.04 2.40 2.52 3i27A1 GLN 284 HG3 0.24 0.05 -0.29 -0.04 2.39 2.35 3i27A1 GLN 284 HE21 0.10 0.44 0.07 -0.04 6.97 7.55 3i27A1 GLN 284 HE22 0.25 -0.01 -0.03 -0.04 7.69 7.86 3i27A1 ALA 285 H 0.03 0.63 0.27 -0.55 8.40 8.78 3i27A1 ALA 285 HA 0.27 0.22 1.06 -0.75 4.34 5.13 3i27A1 ALA 285 HB3 -0.07 -0.01 -0.07 -0.04 1.41 1.22 3i27A1 VAL 286 H 0.31 0.67 0.34 -0.55 8.24 9.01 3i27A1 VAL 286 HA 0.07 0.23 1.01 -0.75 4.13 4.68 3i27A1 VAL 286 HB 0.12 -0.06 0.13 -0.04 2.12 2.27 3i27A1 VAL 286 HG13 -0.15 0.05 -0.03 -0.04 0.97 0.79 3i27A1 VAL 286 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 3i27A1 GLN 287 H -0.02 0.59 0.22 -0.55 8.47 8.71 3i27A1 GLN 287 HA 0.34 -0.06 0.39 -0.75 4.36 4.28 3i27A1 GLN 287 HB2 0.10 0.06 0.17 -0.04 2.15 2.44 3i27A1 GLN 287 HB3 0.09 -0.01 0.17 -0.04 2.02 2.23 3i27A1 GLN 287 HG2 0.17 -0.00 0.02 -0.04 2.40 2.54 3i27A1 GLN 287 HG3 0.17 -0.03 -0.29 -0.04 2.39 2.20 3i27A1 GLN 287 HE21 0.20 -0.09 0.06 -0.04 6.97 7.10 3i27A1 GLN 287 HE22 0.25 0.06 0.02 -0.04 7.69 7.98 3i27A1 SER 288 H 0.14 0.13 0.12 -0.55 8.46 8.30 3i27A1 SER 288 HA 0.09 0.15 0.75 -0.75 4.49 4.73 3i27A1 SER 288 HB2 0.00 0.20 -0.12 -0.04 3.95 3.99 3i27A1 SER 288 HB3 -0.04 -0.00 0.04 -0.04 3.93 3.89 3i27A1 ILE 289 H 0.03 0.28 0.12 -0.55 8.25 8.14 3i27A1 ILE 289 HA -0.17 0.14 0.91 -0.75 4.18 4.30 3i27A1 ILE 289 HB 0.11 0.03 0.14 -0.04 1.89 2.13 3i27A1 ILE 289 HG12 0.21 -0.04 -0.11 -0.04 1.49 1.50 3i27A1 ILE 289 HG13 0.22 0.06 -0.31 -0.04 1.21 1.13 3i27A1 ILE 289 HG23 0.09 -0.01 -0.18 -0.04 0.93 0.80 3i27A1 ILE 289 HD13 0.16 0.01 -0.06 -0.04 0.88 0.95 3i27A1 TRP 290 H 0.14 0.13 0.13 -0.55 7.97 7.83 3i27A1 TRP 290 HA -0.21 0.10 0.74 -0.75 4.62 4.50 3i27A1 TRP 290 HB2 0.07 0.07 -0.11 -0.04 3.23 3.22 3i27A1 TRP 290 HB3 0.14 0.02 0.02 -0.04 3.23 3.37 3i27A1 TRP 290 HD1 0.02 0.10 -0.23 -0.04 7.22 7.07 3i27A1 TRP 290 HE1 -0.08 -0.00 0.01 -0.04 10.20 10.09 3i27A1 TRP 290 HE3 -0.19 -0.04 0.05 -0.04 7.59 7.38 3i27A1 TRP 290 HZ2 -0.14 0.06 -0.09 -0.04 7.44 7.24 3i27A1 TRP 290 HZ3 -0.18 -0.02 -0.02 -0.04 7.13 6.87 3i27A1 TRP 290 HH2 -0.12 -0.00 -0.05 -0.04 7.19 6.98 3i27A1 SER 291 H 0.22 0.10 0.12 -0.55 8.46 8.35 3i27A1 SER 291 HA 0.25 0.11 0.68 -0.75 4.49 4.78 3i27A1 SER 291 HB2 0.13 0.00 0.16 -0.04 3.95 4.20 3i27A1 SER 291 HB3 0.21 0.24 0.11 -0.04 3.93 4.45 3i27A1 GLU 292 H 0.09 0.18 0.19 -0.55 8.60 8.52 3i27A1 GLU 292 HA 0.08 0.14 0.21 -0.75 4.29 3.97 3i27A1 GLU 292 HB2 0.05 -0.03 0.18 -0.04 2.09 2.25 3i27A1 GLU 292 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 3i27A1 GLU 292 HG2 0.02 0.03 0.04 -0.04 2.34 2.40 3i27A1 GLU 292 HG3 0.05 0.01 0.09 -0.04 2.34 2.45 3i27A1 GLN 293 H -0.12 -0.01 -0.30 -0.55 8.47 7.49 3i27A1 GLN 293 HA -0.17 0.14 0.56 -0.75 4.36 4.13 3i27A1 GLN 293 HB2 -0.45 0.03 0.08 -0.04 2.15 1.78 3i27A1 GLN 293 HB3 -0.23 -0.01 0.06 -0.04 2.02 1.80 3i27A1 GLN 293 HG2 -0.31 -0.11 -0.06 -0.04 2.40 1.87 3i27A1 GLN 293 HG3 -1.47 0.04 -0.20 -0.04 2.39 0.72 3i27A1 GLN 293 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.88 3i27A1 GLN 293 HE22 -0.08 -0.04 -0.01 -0.04 7.69 7.52 3i27A1 TYR 294 H -0.06 0.45 -0.25 -0.55 8.29 7.88 3i27A1 TYR 294 HA -0.10 0.24 0.99 -0.75 4.56 4.94 3i27A1 TYR 294 HB2 -0.26 -0.03 -0.05 -0.04 3.06 2.68 3i27A1 TYR 294 HB3 -0.45 -0.05 0.07 -0.04 2.98 2.51 3i27A1 TYR 294 HD2 -0.24 0.00 -0.03 -0.04 7.15 6.84 3i27A1 TYR 294 HE2 -0.17 -0.01 -0.06 -0.04 6.85 6.57 3i27A1 ALA 295 H 0.11 0.13 0.12 -0.55 8.40 8.22 3i27A1 ALA 295 HA 0.12 0.16 0.53 -0.75 4.34 4.40 3i27A1 ALA 295 HB3 0.08 0.02 -0.01 -0.04 1.41 1.45 3i27A1 SER 296 H 0.17 0.25 0.25 -0.55 8.46 8.58 3i27A1 SER 296 HA 0.23 0.09 0.87 -0.75 4.49 4.92 3i27A1 SER 296 HB2 0.14 0.08 0.08 -0.04 3.95 4.21 3i27A1 SER 296 HB3 0.10 0.04 0.25 -0.04 3.93 4.28 3i27A1 ASP 297 H 0.09 0.22 0.28 -0.55 8.40 8.44 3i27A1 ASP 297 HA 0.09 0.25 0.80 -0.75 4.63 5.01 3i27A1 ASP 297 HB2 0.08 -0.05 0.19 -0.04 2.71 2.90 3i27A1 ASP 297 HB3 0.11 0.09 -0.01 -0.04 2.70 2.85 3i27A1 ASP 298 H 0.05 0.23 0.10 -0.55 8.40 8.24 3i27A1 ASP 298 HA 0.04 0.17 0.88 -0.75 4.63 4.96 3i27A1 ASP 298 HB2 0.05 0.06 -0.05 -0.04 2.71 2.73 3i27A1 ASP 298 HB3 0.02 0.07 0.10 -0.04 2.70 2.85 3i27A1 ALA 299 H 0.03 0.13 -0.15 -0.55 8.40 7.86 3i27A1 ALA 299 HA -0.01 0.13 0.41 -0.75 4.34 4.12 3i27A1 ALA 299 HB3 0.02 0.04 0.03 -0.04 1.41 1.45 3i27A1 ILE 300 H -0.06 0.07 -0.21 -0.55 8.25 7.51 3i27A1 ILE 300 HA -0.11 0.13 0.34 -0.75 4.18 3.79 3i27A1 ILE 300 HB 0.05 -0.09 0.05 -0.04 1.89 1.86 3i27A1 ILE 300 HG12 -0.11 -0.08 0.06 -0.04 1.49 1.31 3i27A1 ILE 300 HG13 -0.06 0.12 0.09 -0.04 1.21 1.32 3i27A1 ILE 300 HG23 0.15 0.07 -0.23 -0.04 0.93 0.88 3i27A1 ILE 300 HD13 -0.66 -0.00 -0.03 -0.04 0.88 0.14 3i27A1 GLY 301 H -0.24 -0.02 -0.23 -0.55 8.43 7.39 3i27A1 GLY 301 HA2 -2.01 0.12 0.34 -0.51 4.01 1.95 3i27A1 GLY 301 HA3 -0.63 -0.01 0.25 -0.51 4.01 3.11 3i27A1 GLN 302 H -0.16 0.32 -0.31 -0.55 8.47 7.77 3i27A1 GLN 302 HA -0.10 0.11 0.51 -0.75 4.36 4.13 3i27A1 GLN 302 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.12 3i27A1 GLN 302 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.97 3i27A1 GLN 302 HG2 -0.05 0.19 0.00 -0.04 2.40 2.50 3i27A1 GLN 302 HG3 -0.01 -0.09 -0.05 -0.04 2.39 2.19 3i27A1 GLN 302 HE21 -0.03 0.03 -0.09 -0.04 6.97 6.83 3i27A1 GLN 302 HE22 -0.04 -0.07 -0.11 -0.04 7.69 7.43 3i27A1 ALA 303 H -0.08 0.36 -0.18 -0.55 8.40 7.95 3i27A1 ALA 303 HA 0.06 0.06 0.52 -0.75 4.34 4.23 3i27A1 ALA 303 HB3 0.03 -0.04 -0.02 -0.04 1.41 1.34 3i27A1 CYS 304 H -0.13 0.43 -0.20 -0.55 8.50 8.05 3i27A1 CYS 304 HA -0.06 0.07 0.47 -0.75 4.58 4.30 3i27A1 CYS 304 HB2 -0.20 -0.08 -0.07 -0.04 2.97 2.58 3i27A1 CYS 304 HB3 -0.29 0.00 0.06 -0.04 2.97 2.71 3i27A1 LYS 305 H -0.64 0.28 0.15 -0.55 8.42 7.65 3i27A1 LYS 305 HA -0.19 0.11 0.80 -0.75 4.32 4.28 3i27A1 LYS 305 HB2 -0.19 -0.00 -0.02 -0.04 1.87 1.62 3i27A1 LYS 305 HB3 -0.12 0.08 0.03 -0.04 1.79 1.74 3i27A1 LYS 305 HG2 -0.07 -0.06 -0.06 -0.04 1.46 1.23 3i27A1 LYS 305 HG3 -0.09 0.01 -0.56 -0.04 1.46 0.78 3i27A1 LYS 305 HD2 0.01 0.18 0.03 -0.04 1.69 1.87 3i27A1 LYS 305 HD3 0.11 -0.02 -0.02 -0.04 1.68 1.71 3i27A1 LYS 305 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 3i27A1 LYS 305 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.91 3i27A1 ALA 306 H -0.14 0.10 0.21 -0.55 8.40 8.02 3i27A1 ALA 306 HA -0.15 0.03 0.55 -0.75 4.34 4.02 3i27A1 ALA 306 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 3i27A1 PRO 307 HA -0.02 0.01 0.38 -0.51 4.44 4.30 3i27A1 PRO 307 HB2 0.06 0.06 0.10 -0.04 2.28 2.47 3i27A1 PRO 307 HB3 0.05 -0.02 0.10 -0.04 2.02 2.11 3i27A1 PRO 307 HG2 0.17 0.08 -0.03 -0.04 2.03 2.21 3i27A1 PRO 307 HG3 0.09 0.00 0.06 -0.04 2.03 2.15 3i27A1 PRO 307 HD2 0.28 0.11 0.31 -0.04 3.68 4.35 3i27A1 PRO 307 HD3 0.09 0.07 0.16 -0.04 3.65 3.93 3i27A1 TYR 308 H -0.29 0.32 0.06 -0.55 8.29 7.82 3i27A1 TYR 308 HA 0.02 0.15 0.58 -0.75 4.56 4.55 3i27A1 TYR 308 HB2 0.02 0.06 0.01 -0.04 3.06 3.11 3i27A1 TYR 308 HB3 0.02 -0.03 0.02 -0.04 2.98 2.95 3i27A1 TYR 308 HD2 0.04 -0.09 -0.17 -0.04 7.15 6.89 3i27A1 TYR 308 HE2 0.07 0.03 0.04 -0.04 6.85 6.96 3i27A1 CYS 309 H -0.35 0.28 -0.16 -0.55 8.50 7.73 3i27A1 CYS 309 HA -0.10 0.32 0.82 -0.75 4.58 4.87 3i27A1 CYS 309 HB2 -0.11 0.05 -0.41 -0.04 2.97 2.46 3i27A1 CYS 309 HB3 -0.41 -0.13 -0.12 -0.04 2.97 2.26 3i27A1 ILE 310 H -0.09 0.79 0.22 -0.55 8.25 8.62 3i27A1 ILE 310 HA -0.15 0.11 0.72 -0.75 4.18 4.11 3i27A1 ILE 310 HB -0.09 -0.01 0.08 -0.04 1.89 1.83 3i27A1 ILE 310 HG12 -0.03 0.18 -0.14 -0.04 1.49 1.47 3i27A1 ILE 310 HG13 0.01 -0.06 -0.32 -0.04 1.21 0.79 3i27A1 ILE 310 HG23 -0.45 -0.01 -0.39 -0.04 0.93 0.03 3i27A1 ILE 310 HD13 0.14 -0.03 -0.36 -0.04 0.88 0.59 3i27A1 PHE 311 H -0.08 0.23 0.08 -0.55 8.34 8.02 3i27A1 PHE 311 HA -0.20 0.17 0.73 -0.75 4.62 4.56 3i27A1 PHE 311 HB2 -0.14 0.20 0.02 -0.04 3.15 3.18 3i27A1 PHE 311 HB3 -0.12 -0.01 0.16 -0.04 3.06 3.05 3i27A1 PHE 311 HD2 -0.04 0.07 -0.10 -0.04 7.28 7.17 3i27A1 PHE 311 HE2 0.03 -0.06 -0.19 -0.04 7.38 7.12 3i27A1 PHE 311 HZ 0.04 -0.13 -0.05 -0.04 7.32 7.15 3i27A1 TYR 312 H -0.27 0.66 0.29 -0.55 8.29 8.42 3i27A1 TYR 312 HA -0.21 0.21 0.92 -0.75 4.56 4.72 3i27A1 TYR 312 HB2 -0.27 -0.10 0.17 -0.04 3.06 2.81 3i27A1 TYR 312 HB3 -0.49 0.03 0.02 -0.04 2.98 2.50 3i27A1 TYR 312 HD2 -0.24 0.02 -0.13 -0.04 7.15 6.75 3i27A1 TYR 312 HE2 -0.07 0.01 -0.13 -0.04 6.85 6.62 3i27A1 ASN 313 H -0.30 0.24 0.03 -0.55 8.53 7.96 3i27A1 ASN 313 HA -0.48 -0.05 0.62 -0.75 4.76 4.10 3i27A1 ASN 313 HB2 -0.21 0.04 0.05 -0.04 2.88 2.72 3i27A1 ASN 313 HB3 -0.03 0.05 -0.04 -0.04 2.79 2.74 3i27A1 ASN 313 HD21 0.20 -0.05 0.01 -0.04 7.03 7.15 3i27A1 ASN 313 HD22 0.19 0.03 0.00 -0.04 7.74 7.93 3i27A1 LYS 314 H 0.03 0.05 0.17 -0.55 8.42 8.11 3i27A1 LYS 314 HA 0.05 0.11 0.79 -0.75 4.32 4.52 3i27A1 LYS 314 HB2 0.08 -0.05 0.13 -0.04 1.87 1.99 3i27A1 LYS 314 HB3 0.05 0.20 0.08 -0.04 1.79 2.08 3i27A1 LYS 314 HG2 0.02 -0.06 0.04 -0.04 1.46 1.41 3i27A1 LYS 314 HG3 0.05 0.05 0.00 -0.04 1.46 1.52 3i27A1 LYS 314 HD2 0.12 -0.02 -0.02 -0.04 1.69 1.74 3i27A1 LYS 314 HD3 0.16 -0.04 -0.06 -0.04 1.68 1.70 3i27A1 LYS 314 HE2 0.11 -0.15 -0.19 -0.04 2.99 2.72 3i27A1 LYS 314 HE3 0.10 0.18 -0.16 -0.04 2.99 3.07 3i27A1 THR 315 H 0.02 0.12 0.11 -0.55 8.28 7.98 3i27A1 THR 315 HA 0.00 0.18 0.75 -0.75 4.39 4.57 3i27A1 THR 315 HB -0.04 0.01 0.10 -0.04 4.32 4.34 3i27A1 THR 315 HG23 -0.10 0.03 -0.08 -0.04 1.22 1.02 3i27A1 THR 316 H 0.01 0.00 0.06 -0.55 8.28 7.81 3i27A1 THR 316 HA 0.01 0.24 0.85 -0.75 4.39 4.73 3i27A1 THR 316 HB 0.00 0.05 0.12 -0.04 4.32 4.46 3i27A1 THR 316 HG23 -0.01 -0.00 -0.09 -0.04 1.22 1.07 3i27A1 PRO 317 HA 0.10 0.10 0.51 -0.51 4.44 4.64 3i27A1 PRO 317 HB2 0.07 0.03 -0.16 -0.04 2.28 2.17 3i27A1 PRO 317 HB3 0.08 0.02 0.10 -0.04 2.02 2.18 3i27A1 PRO 317 HG2 0.03 0.04 0.03 -0.04 2.03 2.10 3i27A1 PRO 317 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 3i27A1 PRO 317 HD2 0.02 0.08 0.18 -0.04 3.68 3.92 3i27A1 PRO 317 HD3 0.03 0.21 0.16 -0.04 3.65 4.01 3i27A1 TYR 318 H 0.23 0.18 0.07 -0.55 8.29 8.22 3i27A1 TYR 318 HA 0.06 0.01 0.57 -0.75 4.56 4.45 3i27A1 TYR 318 HB2 0.10 0.09 -0.19 -0.04 3.06 3.02 3i27A1 TYR 318 HB3 0.12 -0.09 -0.03 -0.04 2.98 2.94 3i27A1 TYR 318 HD2 0.08 0.09 -0.20 -0.04 7.15 7.08 3i27A1 TYR 318 HE2 0.09 -0.03 -0.35 -0.04 6.85 6.52 3i27A1 THR 319 H -0.21 0.12 0.16 -0.55 8.28 7.80 3i27A1 THR 319 HA 0.07 0.15 0.76 -0.75 4.39 4.62 3i27A1 THR 319 HB -0.03 -0.10 0.12 -0.04 4.32 4.27 3i27A1 THR 319 HG23 0.02 0.02 -0.13 -0.04 1.22 1.08 3i27A1 VAL 320 H 0.08 0.26 0.10 -0.55 8.24 8.13 3i27A1 VAL 320 HA 0.01 0.26 0.78 -0.75 4.13 4.44 3i27A1 VAL 320 HB 0.12 -0.04 -0.03 -0.04 2.12 2.13 3i27A1 VAL 320 HG13 0.09 0.07 -0.26 -0.04 0.97 0.83 3i27A1 VAL 320 HG23 0.23 -0.02 -0.63 -0.04 0.95 0.49 3i27A1 THR 321 H 0.01 0.17 0.16 -0.55 8.28 8.07 3i27A1 THR 321 HA 0.03 0.23 0.97 -0.75 4.39 4.86 3i27A1 THR 321 HB 0.01 0.03 0.06 -0.04 4.32 4.38 3i27A1 THR 321 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.05 3i27A1 ASN 322 H 0.03 0.08 0.00 -0.55 8.53 8.10 3i27A1 ASN 322 HA 0.03 0.17 0.71 -0.75 4.76 4.91 3i27A1 ASN 322 HB2 0.02 0.02 -0.14 -0.04 2.88 2.74 3i27A1 ASN 322 HB3 0.02 -0.02 0.13 -0.04 2.79 2.88 3i27A1 ASN 322 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 3i27A1 ASN 322 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 3i27A1 GLY 323 H 0.05 0.17 -0.05 -0.55 8.43 8.06 3i27A1 GLY 323 HA2 0.06 0.30 0.89 -0.51 4.01 4.75 3i27A1 GLY 323 HA3 0.09 0.16 0.49 -0.51 4.01 4.24 3i27A1 SER 324 H 0.10 0.32 0.05 -0.55 8.46 8.39 3i27A1 SER 324 HA 0.04 0.12 0.35 -0.75 4.49 4.25 3i27A1 SER 324 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.88 3i27A1 SER 324 HB3 0.01 0.01 -0.15 -0.04 3.93 3.76 3i27A1 ASP 325 H 0.16 0.35 0.05 -0.55 8.40 8.42 3i27A1 ASP 325 HA 0.09 0.19 0.35 -0.75 4.63 4.50 3i27A1 ASP 325 HB2 0.11 -0.11 0.16 -0.04 2.71 2.84 3i27A1 ASP 325 HB3 0.07 0.25 0.02 -0.04 2.70 3.01 3i27A1 ALA 326 H 0.12 0.20 0.10 -0.55 8.40 8.28 3i27A1 ALA 326 HA 0.15 0.14 0.29 -0.75 4.34 4.17 3i27A1 ALA 326 HB3 0.11 0.02 0.10 -0.04 1.41 1.60 3i27A1 ASN 327 H 0.22 0.05 -0.48 -0.55 8.53 7.78 3i27A1 ASN 327 HA -0.07 0.20 0.85 -0.75 4.76 4.99 3i27A1 ASN 327 HB2 0.16 0.02 0.00 -0.04 2.88 3.02 3i27A1 ASN 327 HB3 -0.03 0.02 0.16 -0.04 2.79 2.90 3i27A1 ASN 327 HD21 0.34 0.02 -0.09 -0.04 7.03 7.26 3i27A1 ASN 327 HD22 0.19 0.01 -0.12 -0.04 7.74 7.78 3i27A1 HIS 328 H 0.30 0.47 -0.28 -0.55 8.41 8.35 3i27A1 HIS 328 HA 0.26 0.09 0.74 -0.75 4.63 4.96 3i27A1 HIS 328 HB2 0.10 -0.15 0.08 -0.04 3.26 3.25 3i27A1 HIS 328 HB3 0.10 0.18 0.04 -0.04 3.20 3.48 3i27A1 HIS 328 HD2 0.05 0.11 -0.12 -0.04 6.97 6.97 3i27A1 HIS 328 HE1 0.11 0.01 -0.10 -0.04 7.75 7.73 3i27A1 GLY 329 H 0.30 -0.00 -0.04 -0.55 8.43 8.14 3i27A1 GLY 329 HA2 0.09 0.31 0.16 -0.51 4.01 4.06 3i27A1 GLY 329 HA3 0.10 0.17 0.72 -0.51 4.01 4.49 3i27A1 ASP 330 H -0.08 -0.01 0.04 -0.55 8.40 7.80 3i27A1 ASP 330 HA -0.34 0.22 0.31 -0.75 4.63 4.06 3i27A1 ASP 330 HB2 -1.92 0.04 0.04 -0.04 2.71 0.83 3i27A1 ASP 330 HB3 -0.39 -0.01 0.13 -0.04 2.70 2.39 3i27A1 ASP 331 H -0.12 0.49 0.37 -0.55 8.40 8.59 3i27A1 ASP 331 HA -0.05 0.15 0.36 -0.75 4.63 4.34 3i27A1 ASP 331 HB2 -0.05 -0.02 0.20 -0.04 2.71 2.80 3i27A1 ASP 331 HB3 -0.03 0.04 0.04 -0.04 2.70 2.71 3i27A1 GLU 332 H -0.10 0.07 0.02 -0.55 8.60 8.05 3i27A1 GLU 332 HA -0.04 0.14 0.44 -0.75 4.29 4.08 3i27A1 GLU 332 HB2 -0.04 0.02 0.14 -0.04 2.09 2.17 3i27A1 GLU 332 HB3 -0.07 -0.06 0.12 -0.04 1.99 1.95 3i27A1 GLU 332 HG2 -0.00 0.09 -0.14 -0.04 2.34 2.25 3i27A1 GLU 332 HG3 -0.00 0.07 0.07 -0.04 2.34 2.44 3i27A1 VAL 333 H -0.13 -0.00 -0.16 -0.55 8.24 7.40 3i27A1 VAL 333 HA -0.14 0.10 0.40 -0.75 4.13 3.73 3i27A1 VAL 333 HB -0.12 -0.07 0.10 -0.04 2.12 1.99 3i27A1 VAL 333 HG13 -0.42 0.05 -0.10 -0.04 0.97 0.46 3i27A1 VAL 333 HG23 -0.06 0.00 0.03 -0.04 0.95 0.88 3i27A1 ARG 334 H -0.08 0.43 -0.14 -0.55 8.46 8.11 3i27A1 ARG 334 HA -0.05 0.30 0.51 -0.75 4.34 4.35 3i27A1 ARG 334 HB2 -0.04 0.07 0.12 -0.04 1.90 2.00 3i27A1 ARG 334 HB3 -0.02 -0.04 -0.11 -0.04 1.80 1.59 3i27A1 ARG 334 HG2 -0.01 0.00 -0.10 -0.04 1.67 1.53 3i27A1 ARG 334 HG3 -0.02 -0.10 0.05 -0.04 1.67 1.57 3i27A1 ARG 334 HD2 -0.01 -0.04 -0.25 -0.04 3.22 2.89 3i27A1 ARG 334 HD3 -0.00 -0.04 -0.08 -0.04 3.22 3.06 3i27A1 MET 335 H -0.04 0.39 -0.26 -0.55 8.47 8.02 3i27A1 MET 335 HA 0.04 0.01 0.50 -0.75 4.52 4.32 3i27A1 MET 335 HB2 -0.01 0.02 0.17 -0.04 2.15 2.29 3i27A1 MET 335 HB3 -0.02 0.09 0.18 -0.04 2.03 2.24 3i27A1 MET 335 HG2 -0.00 -0.06 0.03 -0.04 2.63 2.55 3i27A1 MET 335 HG3 0.04 0.05 -0.03 -0.04 2.56 2.58 3i27A1 MET 335 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 3i27A1 MET 336 H -0.07 0.41 0.05 -0.55 8.47 8.32 3i27A1 MET 336 HA -0.09 0.33 0.61 -0.75 4.52 4.62 3i27A1 MET 336 HB2 -0.19 0.02 0.25 -0.04 2.15 2.20 3i27A1 MET 336 HB3 -0.33 -0.09 0.12 -0.04 2.03 1.69 3i27A1 MET 336 HG2 -0.31 0.11 -0.05 -0.04 2.63 2.34 3i27A1 MET 336 HG3 -0.07 0.05 0.09 -0.04 2.56 2.58 3i27A1 MET 336 HE3 -0.33 0.02 -0.11 -0.04 2.10 1.64 3i27A1 MET 337 H -0.09 0.59 -0.13 -0.55 8.47 8.30 3i27A1 MET 337 HA -0.10 0.03 0.35 -0.75 4.52 4.04 3i27A1 MET 337 HB2 -0.06 0.20 0.18 -0.04 2.15 2.42 3i27A1 MET 337 HB3 -0.03 -0.13 0.10 -0.04 2.03 1.94 3i27A1 MET 337 HG2 -0.20 0.12 0.02 -0.04 2.63 2.52 3i27A1 MET 337 HG3 -0.14 -0.04 -0.14 -0.04 2.56 2.19 3i27A1 MET 337 HE3 -0.29 -0.03 -0.11 -0.04 2.10 1.63 3i27A1 GLN 338 H -0.01 0.39 -0.35 -0.55 8.47 7.96 3i27A1 GLN 338 HA -0.06 -0.04 0.50 -0.75 4.36 4.01 3i27A1 GLN 338 HB2 0.02 0.30 0.09 -0.04 2.15 2.52 3i27A1 GLN 338 HB3 -0.13 -0.09 0.04 -0.04 2.02 1.79 3i27A1 GLN 338 HG2 0.00 0.28 0.16 -0.04 2.40 2.80 3i27A1 GLN 338 HG3 0.02 -0.07 0.07 -0.04 2.39 2.37 3i27A1 GLN 338 HE21 -0.03 -0.06 0.01 -0.04 6.97 6.85 3i27A1 GLN 338 HE22 -0.04 0.01 0.01 -0.04 7.69 7.64 3i27A1 GLY 339 H -0.03 0.54 -0.44 -0.55 8.43 7.96 3i27A1 GLY 339 HA2 -0.39 -0.07 0.34 -0.51 4.01 3.38 3i27A1 GLY 339 HA3 -0.10 0.31 0.24 -0.51 4.01 3.95 3i27A1 LEU 340 H -0.13 0.38 -0.39 -0.55 8.37 7.68 3i27A1 LEU 340 HA -0.23 0.00 0.40 -0.75 4.35 3.76 3i27A1 LEU 340 HB2 -0.05 0.19 0.03 -0.04 1.64 1.77 3i27A1 LEU 340 HB3 -0.27 -0.05 -0.01 -0.04 1.64 1.27 3i27A1 LEU 340 HG -0.18 0.04 -0.26 -0.04 1.64 1.20 3i27A1 LEU 340 HD13 0.13 -0.02 -0.09 -0.04 0.93 0.91 3i27A1 LEU 340 HD23 -0.72 -0.04 -0.28 -0.04 0.89 -0.19 3i27A1 LEU 341 H -0.12 0.55 -0.45 -0.55 8.37 7.80 3i27A1 LEU 341 HA 0.04 0.14 0.82 -0.75 4.35 4.59 3i27A1 LEU 341 HB2 -0.08 0.12 0.07 -0.04 1.64 1.70 3i27A1 LEU 341 HB3 -0.02 -0.09 0.12 -0.04 1.64 1.61 3i27A1 LEU 341 HG -0.01 0.03 -0.07 -0.04 1.64 1.55 3i27A1 LEU 341 HD13 -0.02 -0.03 0.02 -0.04 0.93 0.85 3i27A1 LEU 341 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.81 3i27A1 ARG 342 H -0.19 0.41 -0.27 -0.55 8.46 7.86 3i27A1 ARG 342 HA -0.14 0.01 0.34 -0.75 4.34 3.79 3i27A1 ARG 342 HB2 -0.23 0.17 0.02 -0.04 1.90 1.82 3i27A1 ARG 342 HB3 -0.18 0.01 -0.03 -0.04 1.80 1.56 3i27A1 ARG 342 HG2 -0.30 -0.08 -0.05 -0.04 1.67 1.20 3i27A1 ARG 342 HG3 -0.35 0.08 0.00 -0.04 1.67 1.36 3i27A1 ARG 342 HD2 -1.25 -0.05 -0.08 -0.04 3.22 1.81 3i27A1 ARG 342 HD3 -0.38 0.07 0.04 -0.04 3.22 2.91 3i27A1 ASN 343 H -0.11 0.07 0.13 -0.55 8.53 8.07 3i27A1 ASN 343 HA -0.13 0.12 0.71 -0.75 4.76 4.71 3i27A1 ASN 343 HB2 -0.06 0.02 0.12 -0.04 2.88 2.92 3i27A1 ASN 343 HB3 -0.07 -0.03 0.20 -0.04 2.79 2.85 3i27A1 ASN 343 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.94 3i27A1 ASN 343 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.69 3i27A1 SER 344 H -0.18 0.37 0.18 -0.55 8.46 8.28 3i27A1 SER 344 HA -0.10 0.12 0.44 -0.75 4.49 4.19 3i27A1 SER 344 HB2 -0.23 0.13 -0.18 -0.04 3.95 3.63 3i27A1 SER 344 HB3 -0.15 0.00 -0.11 -0.04 3.93 3.63 3i27A1 SER 345 H -0.07 0.63 0.39 -0.55 8.46 8.87 3i27A1 SER 345 HA -0.04 0.14 0.73 -0.75 4.49 4.56 3i27A1 SER 345 HB2 -0.04 0.09 -0.03 -0.04 3.95 3.93 3i27A1 SER 345 HB3 -0.02 -0.08 0.22 -0.04 3.93 4.00 3i27A1 CYS 346 H -0.10 0.34 0.21 -0.55 8.50 8.40 3i27A1 CYS 346 HA -0.13 0.25 0.83 -0.75 4.58 4.78 3i27A1 CYS 346 HB2 -0.04 0.22 -0.24 -0.04 2.97 2.87 3i27A1 CYS 346 HB3 -0.05 -0.05 0.09 -0.04 2.97 2.91 3i27A1 ILE 347 H -0.36 0.66 0.25 -0.55 8.25 8.25 3i27A1 ILE 347 HA -0.15 0.16 0.74 -0.75 4.18 4.18 3i27A1 ILE 347 HB -1.24 -0.03 0.03 -0.04 1.89 0.62 3i27A1 ILE 347 HG12 -0.43 -0.08 -0.50 -0.04 1.49 0.44 3i27A1 ILE 347 HG13 -0.36 -0.01 -0.28 -0.04 1.21 0.52 3i27A1 ILE 347 HG23 -0.03 0.02 -0.16 -0.04 0.93 0.72 3i27A1 ILE 347 HD13 -0.16 0.04 -0.38 -0.04 0.88 0.33 3i27A1 SER 348 H 0.03 0.37 0.13 -0.55 8.46 8.45 3i27A1 SER 348 HA 0.01 0.35 0.83 -0.75 4.49 4.92 3i27A1 SER 348 HB2 0.03 0.15 0.13 -0.04 3.95 4.23 3i27A1 SER 348 HB3 -0.00 -0.00 -0.27 -0.04 3.93 3.61 3i27A1 PRO 349 HA -0.19 0.12 0.35 -0.51 4.44 4.21 3i27A1 PRO 349 HB2 0.05 -0.04 -0.06 -0.04 2.28 2.19 3i27A1 PRO 349 HB3 -0.07 0.06 0.09 -0.04 2.02 2.06 3i27A1 PRO 349 HG2 0.05 0.01 -0.28 -0.04 2.03 1.77 3i27A1 PRO 349 HG3 -0.03 0.11 -0.19 -0.04 2.03 1.88 3i27A1 PRO 349 HD2 0.08 -0.10 0.04 -0.04 3.68 3.67 3i27A1 PRO 349 HD3 0.03 0.52 0.10 -0.04 3.65 4.26 3i27A1 GLN 350 H 0.13 0.09 -0.30 -0.55 8.47 7.84 3i27A1 GLN 350 HA 0.21 0.09 0.54 -0.75 4.36 4.45 3i27A1 GLN 350 HB2 0.10 -0.00 -0.02 -0.04 2.15 2.18 3i27A1 GLN 350 HB3 0.10 0.00 -0.04 -0.04 2.02 2.04 3i27A1 GLN 350 HG2 0.11 0.25 0.06 -0.04 2.40 2.77 3i27A1 GLN 350 HG3 0.11 -0.02 0.01 -0.04 2.39 2.44 3i27A1 GLN 350 HE21 0.13 -0.00 -0.09 -0.04 6.97 6.96 3i27A1 GLN 350 HE22 0.10 0.03 -0.10 -0.04 7.69 7.67 3i27A1 GLY 351 H 0.21 0.31 -0.48 -0.55 8.43 7.92 3i27A1 GLY 351 HA2 0.05 0.20 0.32 -0.51 4.01 4.07 3i27A1 GLY 351 HA3 0.07 0.22 0.54 -0.51 4.01 4.33 3i27A1 SER 352 H 0.03 0.48 0.26 -0.55 8.46 8.68 3i27A1 SER 352 HA -0.04 0.32 0.96 -0.75 4.49 4.97 3i27A1 SER 352 HB2 -0.11 -0.01 0.03 -0.04 3.95 3.82 3i27A1 SER 352 HB3 -0.10 -0.03 -0.06 -0.04 3.93 3.70 3i27A1 THR 353 H -0.05 0.49 0.33 -0.55 8.28 8.50 3i27A1 THR 353 HA -0.01 0.20 0.65 -0.75 4.39 4.47 3i27A1 THR 353 HB -0.00 0.03 0.01 -0.04 4.32 4.32 3i27A1 THR 353 HG23 0.02 -0.01 -0.47 -0.04 1.22 0.73 3i27A1 PRO 354 HA -0.06 -0.09 0.55 -0.51 4.44 4.33 3i27A1 PRO 354 HB2 -0.04 0.05 0.03 -0.04 2.28 2.28 3i27A1 PRO 354 HB3 -0.05 0.11 0.04 -0.04 2.02 2.08 3i27A1 PRO 354 HG2 -0.03 0.07 -0.03 -0.04 2.03 2.00 3i27A1 PRO 354 HG3 -0.04 0.02 0.08 -0.04 2.03 2.05 3i27A1 PRO 354 HD2 -0.02 0.03 0.19 -0.04 3.68 3.85 3i27A1 PRO 354 HD3 -0.04 0.19 0.16 -0.04 3.65 3.92 3i27A1 LEU 355 H -0.04 0.06 0.05 -0.55 8.37 7.90 3i27A1 LEU 355 HA -0.04 0.11 0.45 -0.75 4.35 4.12 3i27A1 LEU 355 HB2 -0.03 -0.02 0.12 -0.04 1.64 1.67 3i27A1 LEU 355 HB3 -0.03 -0.02 0.10 -0.04 1.64 1.64 3i27A1 LEU 355 HG -0.04 0.03 -0.22 -0.04 1.64 1.37 3i27A1 LEU 355 HD13 -0.03 0.02 0.00 -0.04 0.93 0.88 3i27A1 LEU 355 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.77 3i27A1 ALA 356 H -0.05 0.31 0.15 -0.55 8.40 8.25 3i27A1 ALA 356 HA -0.07 0.11 0.55 -0.75 4.34 4.18 3i27A1 ALA 356 HB3 -0.03 0.04 -0.15 -0.04 1.41 1.22 3i27A1 LEU 357 H -0.18 0.23 0.10 -0.55 8.37 7.97 3i27A1 LEU 357 HA -0.32 0.14 0.70 -0.75 4.35 4.11 3i27A1 LEU 357 HB2 -0.68 0.01 0.10 -0.04 1.64 1.03 3i27A1 LEU 357 HB3 -1.25 -0.01 -0.01 -0.04 1.64 0.32 3i27A1 LEU 357 HG -0.23 0.00 -0.04 -0.04 1.64 1.34 3i27A1 LEU 357 HD13 -0.23 0.00 -0.01 -0.04 0.93 0.65 3i27A1 LEU 357 HD23 -0.27 0.01 -0.02 -0.04 0.89 0.57 3i27A1 TYR 358 H -0.09 0.17 0.02 -0.55 8.29 7.83 3i27A1 TYR 358 HA 0.02 0.41 1.06 -0.75 4.56 5.30 3i27A1 TYR 358 HB2 -0.01 -0.06 0.01 -0.04 3.06 2.96 3i27A1 TYR 358 HB3 0.07 0.00 -0.03 -0.04 2.98 2.98 3i27A1 TYR 358 HD2 -0.06 0.07 -0.12 -0.04 7.15 7.00 3i27A1 TYR 358 HE2 -0.48 0.01 -0.06 -0.04 6.85 6.28 3i27A1 SER 359 H 0.25 0.59 0.08 -0.55 8.46 8.83 3i27A1 SER 359 HA 0.11 0.33 0.94 -0.75 4.49 5.12 3i27A1 SER 359 HB2 0.11 0.06 -0.16 -0.04 3.95 3.91 3i27A1 SER 359 HB3 0.23 -0.06 -0.19 -0.04 3.93 3.86 3i27A1 THR 360 H 0.07 0.74 0.34 -0.55 8.28 8.88 3i27A1 THR 360 HA -0.17 0.00 0.57 -0.75 4.39 4.03 3i27A1 THR 360 HB -0.09 -0.04 0.11 -0.04 4.32 4.25 3i27A1 THR 360 HG23 -0.14 0.04 -0.08 -0.04 1.22 1.00 3i27A1 GLU 361 H 0.22 0.19 -0.20 -0.55 8.60 8.26 3i27A1 GLU 361 HA 0.42 0.11 0.63 -0.75 4.29 4.70 3i27A1 GLU 361 HB2 0.08 -0.05 0.12 -0.04 2.09 2.20 3i27A1 GLU 361 HB3 0.13 0.02 -0.20 -0.04 1.99 1.90 3i27A1 GLU 361 HG2 0.08 -0.07 -0.08 -0.04 2.34 2.23 3i27A1 GLU 361 HG3 0.05 0.19 -0.39 -0.04 2.34 2.15 3i27A1 MET 362 H -0.25 0.12 0.11 -0.55 8.47 7.91 3i27A1 MET 362 HA -0.44 0.00 0.34 -0.75 4.52 3.67 3i27A1 MET 362 HB2 -0.90 -0.04 0.10 -0.04 2.15 1.27 3i27A1 MET 362 HB3 -0.34 0.02 0.07 -0.04 2.03 1.73 3i27A1 MET 362 HG2 -0.63 -0.01 -0.05 -0.04 2.63 1.90 3i27A1 MET 362 HG3 -0.94 0.12 -0.16 -0.04 2.56 1.54 3i27A1 MET 362 HE3 -0.21 0.01 0.07 -0.04 2.10 1.93 3i27A1 ILE 363 H -0.23 0.14 0.19 -0.55 8.25 7.80 3i27A1 ILE 363 HA -0.06 0.10 0.86 -0.75 4.18 4.33 3i27A1 ILE 363 HB -0.04 0.01 0.09 -0.04 1.89 1.91 3i27A1 ILE 363 HG12 0.02 -0.01 -0.14 -0.04 1.49 1.32 3i27A1 ILE 363 HG13 0.01 0.05 -0.36 -0.04 1.21 0.86 3i27A1 ILE 363 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 3i27A1 ILE 363 HD13 0.04 0.01 -0.13 -0.04 0.88 0.76 3i27A1 TYR 364 H 0.10 0.09 0.10 -0.55 8.29 8.03 3i27A1 TYR 364 HA -0.02 0.14 0.63 -0.75 4.56 4.56 3i27A1 TYR 364 HB2 -0.02 0.02 0.03 -0.04 3.06 3.05 3i27A1 TYR 364 HB3 -0.02 -0.01 0.15 -0.04 2.98 3.05 3i27A1 TYR 364 HD2 -0.03 0.03 -0.05 -0.04 7.15 7.05 3i27A1 TYR 364 HE2 -0.07 -0.00 -0.06 -0.04 6.85 6.68 3i27A1 GLU 365 H 0.16 0.10 0.16 -0.55 8.60 8.48 3i27A1 GLU 365 HA 0.05 0.13 0.59 -0.75 4.29 4.31 3i27A1 GLU 365 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 3i27A1 GLU 365 HB3 0.04 0.02 0.12 -0.04 1.99 2.12 3i27A1 GLU 365 HG2 0.05 0.03 -0.29 -0.04 2.34 2.08 3i27A1 GLU 365 HG3 0.06 -0.02 0.02 -0.04 2.34 2.36 3i27A1 PRO 366 HA 0.04 -0.02 0.43 -0.51 4.44 4.39 3i27A1 PRO 366 HB2 0.06 0.12 -0.12 -0.04 2.28 2.29 3i27A1 PRO 366 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 3i27A1 PRO 366 HG2 -0.04 0.04 -0.41 -0.04 2.03 1.58 3i27A1 PRO 366 HG3 -0.07 -0.13 -0.12 -0.04 2.03 1.67 3i27A1 PRO 366 HD2 -0.04 0.02 0.10 -0.04 3.68 3.71 3i27A1 PRO 366 HD3 -0.05 0.08 0.54 -0.04 3.65 4.18 3i27A1 ASN 367 H 0.07 0.17 0.25 -0.55 8.53 8.48 3i27A1 ASN 367 HA 0.05 0.26 0.61 -0.75 4.76 4.93 3i27A1 ASN 367 HB2 -0.02 0.06 0.14 -0.04 2.88 3.03 3i27A1 ASN 367 HB3 0.02 0.06 0.19 -0.04 2.79 3.02 3i27A1 ASN 367 HD21 0.02 -0.09 -0.20 -0.04 7.03 6.72 3i27A1 ASN 367 HD22 0.02 0.53 -0.27 -0.04 7.74 7.99 3i27A1 TYR 368 H -0.16 0.56 0.35 -0.55 8.29 8.49 3i27A1 TYR 368 HA 0.03 0.14 0.61 -0.75 4.56 4.58 3i27A1 TYR 368 HB2 0.03 -0.06 0.20 -0.04 3.06 3.20 3i27A1 TYR 368 HB3 0.03 0.11 -0.05 -0.04 2.98 3.04 3i27A1 TYR 368 HD2 0.04 -0.01 -0.19 -0.04 7.15 6.94 3i27A1 TYR 368 HE2 0.05 -0.03 -0.12 -0.04 6.85 6.71 3i27A1 GLY 369 H 0.19 0.15 0.22 -0.55 8.43 8.45 3i27A1 GLY 369 HA2 0.11 -0.04 0.34 -0.51 4.01 3.91 3i27A1 GLY 369 HA3 -0.01 0.36 0.86 -0.51 4.01 4.72 3i27A1 SER 370 H -0.00 0.54 0.24 -0.55 8.46 8.69 3i27A1 SER 370 HA 0.01 0.10 0.87 -0.75 4.49 4.71 3i27A1 SER 370 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 3i27A1 SER 370 HB3 -0.01 -0.02 0.16 -0.04 3.93 4.02 3i27A1 CYS 371 H 0.00 0.13 0.01 -0.55 8.50 8.10 3i27A1 CYS 371 HA -0.02 0.22 0.71 -0.75 4.58 4.74 3i27A1 CYS 371 HB2 0.01 -0.06 -0.05 -0.04 2.97 2.83 3i27A1 CYS 371 HB3 0.00 0.12 -0.08 -0.04 2.97 2.97 3i27A1 PRO 372 HA -0.04 0.20 0.50 -0.51 4.44 4.60 3i27A1 PRO 372 HB2 0.05 -0.11 -0.54 -0.04 2.28 1.64 3i27A1 PRO 372 HB3 -0.03 0.05 -0.54 -0.04 2.02 1.46 3i27A1 PRO 372 HG2 0.04 -0.05 -0.17 -0.04 2.03 1.80 3i27A1 PRO 372 HG3 0.01 0.10 -0.17 -0.04 2.03 1.92 3i27A1 PRO 372 HD2 0.00 0.03 0.08 -0.04 3.68 3.75 3i27A1 PRO 372 HD3 -0.02 0.23 0.09 -0.04 3.65 3.90 3i27A1 GLN 373 H 0.01 0.56 0.27 -0.55 8.47 8.77 3i27A1 GLN 373 HA 0.15 0.13 0.78 -0.75 4.36 4.67 3i27A1 GLN 373 HB2 0.26 0.05 0.09 -0.04 2.15 2.51 3i27A1 GLN 373 HB3 0.40 -0.06 0.06 -0.04 2.02 2.39 3i27A1 GLN 373 HG2 0.13 0.01 -0.03 -0.04 2.40 2.47 3i27A1 GLN 373 HG3 0.06 0.09 -0.02 -0.04 2.39 2.49 3i27A1 GLN 373 HE21 0.16 -0.04 0.00 -0.04 6.97 7.05 3i27A1 GLN 373 HE22 -0.01 0.06 0.04 -0.04 7.69 7.74 3i27A1 PHE 374 H 0.31 0.12 0.14 -0.55 8.34 8.35 3i27A1 PHE 374 HA 0.16 0.19 0.33 -0.75 4.62 4.55 3i27A1 PHE 374 HB2 0.00 0.04 0.09 -0.04 3.15 3.24 3i27A1 PHE 374 HB3 0.01 -0.03 0.12 -0.04 3.06 3.13 3i27A1 PHE 374 HD2 0.04 0.11 -0.20 -0.04 7.28 7.18 3i27A1 PHE 374 HE2 0.05 0.13 -0.10 -0.04 7.38 7.42 3i27A1 PHE 374 HZ -0.06 0.05 -0.01 -0.04 7.32 7.26 3i27A1 TYR 375 H 0.23 0.59 0.25 -0.55 8.29 8.82 3i27A1 TYR 375 HA 0.03 0.09 0.17 -0.75 4.56 4.09 3i27A1 TYR 375 HB2 -0.24 -0.03 0.01 -0.04 3.06 2.76 3i27A1 TYR 375 HB3 -0.06 0.14 0.01 -0.04 2.98 3.03 3i27A1 TYR 375 HD2 -0.17 0.09 0.01 -0.04 7.15 7.03 3i27A1 TYR 375 HE2 -0.01 0.09 0.01 -0.04 6.85 6.90 3i27A1 LYS 376 H -1.70 0.10 -0.26 -0.55 8.42 6.01 3i27A1 LYS 376 HA -0.60 0.03 0.17 -0.75 4.32 3.17 3i27A1 LYS 376 HB2 -0.93 0.02 0.03 -0.04 1.87 0.94 3i27A1 LYS 376 HB3 -0.40 -0.00 0.04 -0.04 1.79 1.38 3i27A1 LYS 376 HG2 -0.69 -0.02 0.01 -0.04 1.46 0.72 3i27A1 LYS 376 HG3 -2.17 -0.01 0.01 -0.04 1.46 -0.75 3i27A1 LYS 376 HD2 -0.17 0.04 0.00 -0.04 1.69 1.51 3i27A1 LYS 376 HD3 -0.11 0.01 -0.01 -0.04 1.68 1.52 3i27A1 LYS 376 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 3i27A1 LYS 376 HE3 -0.10 -0.03 -0.01 -0.04 2.99 2.81 3i27A1 LEU 377 H -0.25 0.33 -0.32 -0.55 8.37 7.57 3i27A1 LEU 377 HA -0.21 0.02 0.39 -0.75 4.35 3.80 3i27A1 LEU 377 HB2 -0.23 0.17 0.01 -0.04 1.64 1.55 3i27A1 LEU 377 HB3 -0.47 -0.01 0.05 -0.04 1.64 1.17 3i27A1 LEU 377 HG 0.10 -0.10 0.03 -0.04 1.64 1.63 3i27A1 LEU 377 HD13 0.07 -0.00 0.04 -0.04 0.93 1.00 3i27A1 LEU 377 HD23 -0.04 -0.00 0.02 -0.04 0.89 0.82 3i27A1 PHE 378 H 0.04 0.46 -0.32 -0.55 8.34 7.97 3i27A1 PHE 378 HA -0.02 0.18 0.81 -0.75 4.62 4.83 3i27A1 PHE 378 HB2 -0.07 0.08 0.03 -0.04 3.15 3.14 3i27A1 PHE 378 HB3 0.04 -0.05 0.12 -0.04 3.06 3.13 3i27A1 PHE 378 HD2 0.11 0.05 -0.08 -0.04 7.28 7.32 3i27A1 PHE 378 HE2 0.09 -0.03 -0.08 -0.04 7.38 7.31 3i27A1 PHE 378 HZ 0.05 -0.01 -0.04 -0.04 7.32 7.28 3i27A1 ASP 379 H -0.10 0.38 -0.19 -0.55 8.40 7.94 3i27A1 ASP 379 HA -0.04 0.05 0.34 -0.75 4.63 4.23 3i27A1 ASP 379 HB2 -0.13 0.04 0.10 -0.04 2.71 2.68 3i27A1 ASP 379 HB3 -0.10 0.05 0.15 -0.04 2.70 2.75 3i27A1 THR 380 H -0.02 0.13 0.16 -0.55 8.28 8.00 3i27A1 THR 380 HA -0.01 0.23 0.88 -0.75 4.39 4.74 3i27A1 THR 380 HB 0.00 -0.01 0.19 -0.04 4.32 4.46 3i27A1 THR 380 HG23 0.02 0.08 -0.10 -0.04 1.22 1.18 3i27A1 SER 381 H -0.03 0.04 -0.14 -0.55 8.46 7.79 3i27A1 SER 381 HA -0.01 0.15 0.29 -0.75 4.49 4.17 3i27A1 SER 381 HB2 -0.02 -0.34 0.14 -0.04 3.95 3.68 3i27A1 SER 381 HB3 -0.01 0.12 -0.03 -0.04 3.93 3.97 3i27A1 GLY 382 H -0.01 0.19 -0.04 -0.55 8.43 8.02 3i27A1 GLY 382 HA2 -0.03 -0.19 0.23 -0.51 4.01 3.51 3i27A1 GLY 382 HA3 -0.02 0.17 0.20 -0.51 4.01 3.84 3i27A1 ASN 383 H -0.02 0.05 -0.07 -0.55 8.53 7.94 3i27A1 ASN 383 HA -0.01 0.19 0.64 -0.75 4.76 4.83 3i27A1 ASN 383 HB2 -0.02 -0.05 -0.02 -0.04 2.88 2.76 3i27A1 ASN 383 HB3 -0.01 0.04 0.04 -0.04 2.79 2.82 3i27A1 ASN 383 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.01 3i27A1 ASN 383 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 3i27A1 GLU 384 H -0.04 -0.11 -0.25 -0.55 8.60 7.66 3i27A1 GLU 384 HA -0.03 0.26 0.50 -0.75 4.29 4.26 3i27A1 GLU 384 HB2 -0.08 -0.08 0.02 -0.04 2.09 1.91 3i27A1 GLU 384 HB3 -0.09 0.09 0.03 -0.04 1.99 1.99 3i27A1 GLU 384 HG2 -0.13 -0.00 -0.02 -0.04 2.34 2.14 3i27A1 GLU 384 HG3 -0.06 0.05 -0.03 -0.04 2.34 2.26