============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 9 0.840 6.208 14.297 -1.745 -99.200 -91.000 HIS 14 0.900 3.471 -0.778 -0.119 -99.200 -91.000 HIS 16 0.900 9.866 -2.779 -2.607 -99.200 -91.000 TYR 20 0.840 12.885 -1.678 -5.309 -99.200 -91.000 TRP 24 1.040 7.790 -0.437 -13.961 -99.200 -91.000 TRP6 24 1.020 7.823 1.835 -13.320 -99.200 -91.000 TRP 35 1.040 13.207 2.056 2.677 -99.200 -91.000 TRP6 35 1.020 11.798 1.304 4.445 -99.200 -91.000 TRP 53 1.040 8.807 20.598 9.023 -99.200 -91.000 TRP6 53 1.020 9.492 22.774 8.420 -99.200 -91.000 PHE 54 1.000 11.938 11.439 4.909 -99.200 -91.000 PHE 55 1.000 5.827 16.734 6.967 -99.200 -91.000 TYR 60 0.840 4.939 3.280 7.946 -99.200 -91.000 PHE 61 1.000 4.511 -2.174 9.700 -99.200 -91.000 TYR 65 0.840 13.740 -11.632 3.246 -99.200 -91.000 PHE 82 1.000 10.638 8.255 7.647 -99.200 -91.000 HIS 90 0.900 -0.611 -3.218 2.047 -99.200 -91.000 PHE 92 1.000 -4.755 -0.342 10.708 -99.200 -91.000 HIS 94 0.900 2.192 -9.001 9.394 -99.200 -91.000 TRP 96 1.040 -7.828 -4.257 15.919 -99.200 -91.000 TRP6 96 1.020 -7.666 -3.939 18.274 -99.200 -91.000 PHE 108 1.000 8.975 6.875 12.751 -99.200 -91.000 PHE 116 1.000 -12.758 8.368 15.435 -99.200 -91.000 TYR 117 0.840 -10.472 0.802 19.821 -99.200 -91.000 PHE 124 1.000 -5.492 1.434 15.916 -99.200 -91.000 TRP 125 1.040 -1.275 7.088 16.545 -99.200 -91.000 TRP6 125 1.020 0.025 5.198 17.134 -99.200 -91.000 TYR 129 0.840 -4.385 18.463 15.798 -99.200 -91.000 HIS 145 0.900 -6.591 4.023 5.254 -99.200 -91.000 PHE 148 1.000 -13.483 2.321 -2.346 -99.200 -91.000 PHE 150 1.000 -9.494 0.716 8.310 -99.200 -91.000 TRP 170 1.040 -13.522 12.459 11.916 -99.200 -91.000 TRP6 170 1.020 -13.612 13.220 14.146 -99.200 -91.000 TYR 174 0.840 -8.532 15.815 13.503 -99.200 -91.000 HIS 190 0.900 -2.057 4.725 2.492 -99.200 -91.000 HIS 228 0.900 -4.914 2.547 -0.931 -99.200 -91.000 HIS 230 0.900 1.842 1.660 -4.301 -99.200 -91.000 TYR 261 0.840 5.676 30.962 6.243 -99.200 -91.000 HIS 266 0.900 -0.185 32.062 6.104 -99.200 -91.000 PHE 268 1.000 1.562 27.667 0.340 -99.200 -91.000 PHE 273 1.000 7.366 18.275 -6.739 -99.200 -91.000 TYR 279 0.840 18.142 6.368 -11.929 -99.200 -91.000 TRP 283 1.040 21.144 9.043 -4.193 -99.200 -91.000 TRP6 283 1.020 21.190 11.110 -3.072 -99.200 -91.000 TRP 296 1.040 15.916 -5.829 12.197 -99.200 -91.000 TRP6 296 1.020 14.614 -7.444 13.323 -99.200 -91.000 TYR 319 0.840 -4.390 -4.068 -10.110 -99.200 -91.000 PHE 368 1.000 2.829 -15.659 -4.413 -99.200 -91.000 PHE 370 1.000 -0.588 -8.800 1.207 -99.200 -91.000 HIS 388 0.900 -15.313 -5.613 -7.548 -99.200 -91.000 TYR 406 0.840 -10.989 -7.953 -18.707 -99.200 -91.000 TYR 432 0.840 -19.520 -24.258 -11.203 -99.200 -91.000 HIS 433 0.900 -17.910 -28.859 -4.150 -99.200 -91.000 PHE 439 1.000 -7.950 -8.397 0.643 -99.200 -91.000 PHE 447 1.000 -12.447 -9.232 -6.726 -99.200 -91.000 PHE 450 1.000 -14.004 -14.727 -3.652 -99.200 -91.000 TYR 462 0.840 -1.190 -24.504 3.865 -99.200 -91.000 TYR 463 0.840 -0.300 -17.068 7.320 -99.200 -91.000 TYR 465 0.840 4.819 -17.608 3.993 -99.200 -91.000 HIS 466 0.900 2.749 -20.964 5.696 -99.200 -91.000 TYR 471 0.840 2.657 -26.163 -8.043 -99.200 -91.000 PHE 472 1.000 7.442 -24.296 -6.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ivdA1 LEU 21 HA 0.04 -0.01 0.16 -0.75 4.35 3.79 3ivdA1 LEU 21 HB2 0.01 -0.03 0.03 -0.04 1.64 1.60 3ivdA1 LEU 21 HB3 0.03 -0.06 0.07 -0.04 1.64 1.63 3ivdA1 LEU 21 HG 0.03 0.03 0.06 -0.04 1.64 1.72 3ivdA1 LEU 21 HD13 0.02 -0.00 0.04 -0.04 0.93 0.94 3ivdA1 LEU 21 HD23 0.03 -0.01 0.03 -0.04 0.89 0.89 3ivdA1 ALA 22 H 0.02 0.14 0.11 -0.55 8.40 8.13 3ivdA1 ALA 22 HA 0.02 0.19 0.67 -0.75 4.34 4.46 3ivdA1 ALA 22 HB3 0.01 -0.03 0.05 -0.04 1.41 1.41 3ivdA1 LYS 23 H 0.11 0.55 0.42 -0.55 8.42 8.94 3ivdA1 LYS 23 HA 0.09 0.11 0.89 -0.75 4.32 4.66 3ivdA1 LYS 23 HB2 0.14 0.13 -0.07 -0.04 1.87 2.03 3ivdA1 LYS 23 HB3 0.24 -0.04 0.11 -0.04 1.79 2.05 3ivdA1 LYS 23 HG2 0.16 0.02 -0.17 -0.04 1.46 1.43 3ivdA1 LYS 23 HG3 0.11 -0.06 0.08 -0.04 1.46 1.54 3ivdA1 LYS 23 HD2 0.16 0.02 0.01 -0.04 1.69 1.84 3ivdA1 LYS 23 HD3 0.10 -0.05 0.05 -0.04 1.68 1.74 3ivdA1 LYS 23 HE2 0.08 0.01 -0.08 -0.04 2.99 2.97 3ivdA1 LYS 23 HE3 0.11 0.06 -0.03 -0.04 2.99 3.09 3ivdA1 ASP 24 H 0.09 0.14 0.20 -0.55 8.40 8.28 3ivdA1 ASP 24 HA 0.11 0.25 0.90 -0.75 4.63 5.13 3ivdA1 ASP 24 HB2 0.07 -0.03 0.21 -0.04 2.71 2.92 3ivdA1 ASP 24 HB3 0.08 0.02 -0.02 -0.04 2.70 2.74 3ivdA1 VAL 25 H 0.14 0.68 0.39 -0.55 8.24 8.90 3ivdA1 VAL 25 HA 0.28 0.33 1.00 -0.75 4.13 4.99 3ivdA1 VAL 25 HB 0.08 -0.05 0.09 -0.04 2.12 2.20 3ivdA1 VAL 25 HG13 -0.06 -0.02 -0.27 -0.04 0.97 0.58 3ivdA1 VAL 25 HG23 0.10 0.00 -0.13 -0.04 0.95 0.87 3ivdA1 THR 26 H 0.33 0.72 0.35 -0.55 8.28 9.13 3ivdA1 THR 26 HA 0.13 0.26 1.10 -0.75 4.39 5.13 3ivdA1 THR 26 HB 0.10 0.01 0.12 -0.04 4.32 4.50 3ivdA1 THR 26 HG23 0.05 -0.02 -0.22 -0.04 1.22 0.99 3ivdA1 ILE 27 H 0.14 0.71 0.37 -0.55 8.25 8.92 3ivdA1 ILE 27 HA 0.14 0.21 1.06 -0.75 4.18 4.83 3ivdA1 ILE 27 HB 0.16 -0.05 0.09 -0.04 1.89 2.05 3ivdA1 ILE 27 HG12 -0.00 0.04 -0.13 -0.04 1.49 1.35 3ivdA1 ILE 27 HG13 0.02 -0.02 -0.41 -0.04 1.21 0.76 3ivdA1 ILE 27 HG23 0.24 -0.02 -0.24 -0.04 0.93 0.88 3ivdA1 ILE 27 HD13 -0.06 -0.01 -0.16 -0.04 0.88 0.60 3ivdA1 ILE 28 H 0.09 0.89 0.41 -0.55 8.25 9.09 3ivdA1 ILE 28 HA 0.06 0.31 1.06 -0.75 4.18 4.86 3ivdA1 ILE 28 HB -0.03 0.01 0.13 -0.04 1.89 1.96 3ivdA1 ILE 28 HG12 -0.06 0.00 -0.07 -0.04 1.49 1.32 3ivdA1 ILE 28 HG13 -0.01 -0.03 -0.26 -0.04 1.21 0.86 3ivdA1 ILE 28 HG23 -0.21 0.01 -0.06 -0.04 0.93 0.62 3ivdA1 ILE 28 HD13 -0.18 0.00 -0.11 -0.04 0.88 0.55 3ivdA1 TYR 29 H -0.20 0.49 0.31 -0.55 8.29 8.34 3ivdA1 TYR 29 HA 0.22 0.29 0.98 -0.75 4.56 5.30 3ivdA1 TYR 29 HB2 0.17 0.02 -0.02 -0.04 3.06 3.19 3ivdA1 TYR 29 HB3 0.22 0.02 -0.37 -0.04 2.98 2.81 3ivdA1 TYR 29 HD2 0.14 0.06 -0.41 -0.04 7.15 6.91 3ivdA1 TYR 29 HE2 0.28 -0.08 -0.38 -0.04 6.85 6.63 3ivdA1 THR 30 H 0.20 0.59 0.42 -0.55 8.28 8.94 3ivdA1 THR 30 HA 0.02 0.15 0.75 -0.75 4.39 4.56 3ivdA1 THR 30 HB 0.01 -0.08 0.08 -0.04 4.32 4.29 3ivdA1 THR 30 HG23 0.05 0.04 -0.11 -0.04 1.22 1.16 3ivdA1 ASN 31 H 0.07 0.35 0.18 -0.55 8.53 8.58 3ivdA1 ASN 31 HA 0.08 -0.09 0.31 -0.75 4.76 4.31 3ivdA1 ASN 31 HB2 0.10 -0.04 0.10 -0.04 2.88 3.01 3ivdA1 ASN 31 HB3 0.14 0.15 0.03 -0.04 2.79 3.07 3ivdA1 ASN 31 HD21 0.08 0.27 -0.06 -0.04 7.03 7.28 3ivdA1 ASN 31 HD22 0.06 -0.11 -0.11 -0.04 7.74 7.53 3ivdA1 ASP 32 H 0.03 0.67 0.14 -0.55 8.40 8.69 3ivdA1 ASP 32 HA -0.22 0.17 0.48 -0.75 4.63 4.31 3ivdA1 ASP 32 HB2 -0.20 0.06 -0.27 -0.04 2.71 2.26 3ivdA1 ASP 32 HB3 -0.43 0.16 0.20 -0.04 2.70 2.59 3ivdA1 LEU 33 H -0.01 0.01 -0.28 -0.55 8.37 7.54 3ivdA1 LEU 33 HA 0.19 -0.06 0.39 -0.75 4.35 4.11 3ivdA1 LEU 33 HB2 0.02 -0.07 -0.03 -0.04 1.64 1.53 3ivdA1 LEU 33 HB3 0.31 0.04 -0.13 -0.04 1.64 1.83 3ivdA1 LEU 33 HG -0.08 -0.12 -0.22 -0.04 1.64 1.19 3ivdA1 LEU 33 HD13 -0.70 0.02 -0.15 -0.04 0.93 0.06 3ivdA1 LEU 33 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 3ivdA1 HIS 34 H -0.05 0.39 0.04 -0.55 8.41 8.24 3ivdA1 HIS 34 HA 0.09 0.15 -0.12 -0.75 4.63 4.00 3ivdA1 HIS 34 HB2 0.19 -0.00 -0.32 -0.04 3.26 3.09 3ivdA1 HIS 34 HB3 -0.01 0.13 0.19 -0.04 3.20 3.46 3ivdA1 HIS 34 HD2 -0.15 0.44 0.21 -0.04 6.97 7.42 3ivdA1 HIS 34 HE1 0.48 -0.11 0.06 -0.04 7.75 8.13 3ivdA1 ALA 35 H 0.52 0.16 -0.26 -0.55 8.40 8.28 3ivdA1 ALA 35 HA -0.30 -0.04 0.20 -0.75 4.34 3.45 3ivdA1 ALA 35 HB3 -0.24 0.00 -0.29 -0.04 1.41 0.84 3ivdA1 HIS 36 H 0.17 0.39 -0.61 -0.55 8.41 7.82 3ivdA1 HIS 36 HA -0.42 0.08 0.74 -0.75 4.63 4.27 3ivdA1 HIS 36 HB2 0.07 0.09 0.16 -0.04 3.26 3.54 3ivdA1 HIS 36 HB3 -0.29 0.01 0.19 -0.04 3.20 3.07 3ivdA1 HIS 36 HD2 -1.01 -0.05 0.05 -0.04 6.97 5.92 3ivdA1 HIS 36 HE1 -0.12 0.05 0.08 -0.04 7.75 7.72 3ivdA1 VAL 37 H -0.71 0.44 -0.12 -0.55 8.24 7.29 3ivdA1 VAL 37 HA -1.97 -0.04 0.07 -0.75 4.13 1.44 3ivdA1 VAL 37 HB -0.59 -0.04 0.02 -0.04 2.12 1.47 3ivdA1 VAL 37 HG13 -1.45 0.05 -0.14 -0.04 0.97 -0.61 3ivdA1 VAL 37 HG23 -0.40 0.03 -0.06 -0.04 0.95 0.48 3ivdA1 GLU 38 H -0.26 0.14 -0.15 -0.55 8.60 7.79 3ivdA1 GLU 38 HA -0.04 0.07 0.95 -0.75 4.29 4.51 3ivdA1 GLU 38 HB2 -0.09 -0.00 0.02 -0.04 2.09 1.98 3ivdA1 GLU 38 HB3 -0.02 0.13 0.05 -0.04 1.99 2.11 3ivdA1 GLU 38 HG2 -0.05 0.00 -0.05 -0.04 2.34 2.20 3ivdA1 GLU 38 HG3 -0.14 -0.14 -0.21 -0.04 2.34 1.81 3ivdA1 PRO 39 HA 0.12 0.30 0.21 -0.51 4.44 4.56 3ivdA1 PRO 39 HB2 0.04 -0.04 -0.06 -0.04 2.28 2.18 3ivdA1 PRO 39 HB3 0.03 0.02 -0.15 -0.04 2.02 1.88 3ivdA1 PRO 39 HG2 0.04 0.02 0.03 -0.04 2.03 2.09 3ivdA1 PRO 39 HG3 0.05 0.16 0.04 -0.04 2.03 2.24 3ivdA1 PRO 39 HD2 0.03 0.10 0.17 -0.04 3.68 3.93 3ivdA1 PRO 39 HD3 0.03 -0.01 0.25 -0.04 3.65 3.89 3ivdA1 TYR 40 H -0.15 0.61 0.37 -0.55 8.29 8.57 3ivdA1 TYR 40 HA -0.03 0.10 0.74 -0.75 4.56 4.62 3ivdA1 TYR 40 HB2 -0.02 -0.02 0.12 -0.04 3.06 3.09 3ivdA1 TYR 40 HB3 -0.00 0.08 -0.17 -0.04 2.98 2.85 3ivdA1 TYR 40 HD2 -0.07 0.14 -0.05 -0.04 7.15 7.13 3ivdA1 TYR 40 HE2 -0.20 0.02 -0.01 -0.04 6.85 6.62 3ivdA1 LYS 41 H 0.09 0.15 0.15 -0.55 8.42 8.25 3ivdA1 LYS 41 HA -0.15 0.16 0.64 -0.75 4.32 4.23 3ivdA1 LYS 41 HB2 0.00 -0.02 0.04 -0.04 1.87 1.85 3ivdA1 LYS 41 HB3 -0.05 0.05 -0.06 -0.04 1.79 1.69 3ivdA1 LYS 41 HG2 0.01 -0.09 -0.07 -0.04 1.46 1.26 3ivdA1 LYS 41 HG3 -0.00 0.12 -0.04 -0.04 1.46 1.50 3ivdA1 LYS 41 HD2 -0.05 -0.04 -0.57 -0.04 1.69 0.99 3ivdA1 LYS 41 HD3 -0.04 -0.10 -0.59 -0.04 1.68 0.91 3ivdA1 LYS 41 HE2 -0.01 0.15 -0.18 -0.04 2.99 2.90 3ivdA1 LYS 41 HE3 -0.02 -0.09 -0.45 -0.04 2.99 2.40 3ivdA1 VAL 42 H -0.23 0.24 0.19 -0.55 8.24 7.89 3ivdA1 VAL 42 HA -0.14 0.26 0.86 -0.75 4.13 4.35 3ivdA1 VAL 42 HB -0.61 -0.07 0.17 -0.04 2.12 1.57 3ivdA1 VAL 42 HG13 -1.10 -0.04 -0.04 -0.04 0.97 -0.25 3ivdA1 VAL 42 HG23 -0.42 0.04 -0.16 -0.04 0.95 0.37 3ivdA1 PRO 43 HA 0.00 0.07 0.22 -0.51 4.44 4.22 3ivdA1 PRO 43 HB2 0.20 0.30 0.11 -0.04 2.28 2.84 3ivdA1 PRO 43 HB3 0.09 0.00 0.08 -0.04 2.02 2.15 3ivdA1 PRO 43 HG2 0.11 0.02 0.12 -0.04 2.03 2.25 3ivdA1 PRO 43 HG3 0.05 0.02 0.07 -0.04 2.03 2.12 3ivdA1 PRO 43 HD2 0.06 0.15 0.20 -0.04 3.68 4.05 3ivdA1 PRO 43 HD3 0.01 0.21 0.20 -0.04 3.65 4.02 3ivdA1 TRP 44 H -0.12 0.16 -0.19 -0.55 7.97 7.27 3ivdA1 TRP 44 HA 0.02 0.15 0.72 -0.75 4.62 4.75 3ivdA1 TRP 44 HB2 0.02 -0.06 0.23 -0.04 3.23 3.37 3ivdA1 TRP 44 HB3 0.02 0.10 0.18 -0.04 3.23 3.48 3ivdA1 TRP 44 HD1 0.02 0.16 -0.11 -0.04 7.22 7.25 3ivdA1 TRP 44 HE1 0.02 0.11 -0.05 -0.04 10.20 10.23 3ivdA1 TRP 44 HE3 0.02 -0.03 -0.01 -0.04 7.59 7.52 3ivdA1 TRP 44 HZ2 0.02 0.10 0.01 -0.04 7.44 7.53 3ivdA1 TRP 44 HZ3 0.01 -0.03 -0.00 -0.04 7.13 7.07 3ivdA1 TRP 44 HH2 0.01 -0.01 0.00 -0.04 7.19 7.15 3ivdA1 ILE 45 H -0.31 0.59 -0.33 -0.55 8.25 7.64 3ivdA1 ILE 45 HA -0.05 0.15 0.96 -0.75 4.18 4.48 3ivdA1 ILE 45 HB -0.38 0.02 0.18 -0.04 1.89 1.67 3ivdA1 ILE 45 HG12 -0.49 0.06 -0.06 -0.04 1.49 0.97 3ivdA1 ILE 45 HG13 -1.45 -0.11 -0.28 -0.04 1.21 -0.66 3ivdA1 ILE 45 HG23 -0.07 0.00 -0.04 -0.04 0.93 0.78 3ivdA1 ILE 45 HD13 -0.69 0.01 -0.01 -0.04 0.88 0.14 3ivdA1 ALA 46 H 0.02 0.20 0.09 -0.55 8.40 8.16 3ivdA1 ALA 46 HA 0.00 0.06 0.31 -0.75 4.34 3.96 3ivdA1 ALA 46 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 3ivdA1 ASP 47 H 0.02 0.07 -0.40 -0.55 8.40 7.55 3ivdA1 ASP 47 HA 0.03 0.25 0.32 -0.75 4.63 4.48 3ivdA1 ASP 47 HB2 0.02 -0.07 -0.05 -0.04 2.71 2.57 3ivdA1 ASP 47 HB3 0.01 0.09 -0.03 -0.04 2.70 2.73 3ivdA1 GLY 48 H -0.05 0.57 -0.31 -0.55 8.43 8.09 3ivdA1 GLY 48 HA2 -0.07 -0.05 0.11 -0.51 4.01 3.50 3ivdA1 GLY 48 HA3 -0.02 0.01 0.28 -0.51 4.01 3.77 3ivdA1 LYS 49 H -0.03 0.39 -0.16 -0.55 8.42 8.07 3ivdA1 LYS 49 HA -0.02 0.16 0.72 -0.75 4.32 4.43 3ivdA1 LYS 49 HB2 -0.02 0.12 0.06 -0.04 1.87 1.99 3ivdA1 LYS 49 HB3 -0.02 -0.09 0.13 -0.04 1.79 1.77 3ivdA1 LYS 49 HG2 -0.01 0.16 -0.29 -0.04 1.46 1.28 3ivdA1 LYS 49 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.35 3ivdA1 LYS 49 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 3ivdA1 LYS 49 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 3ivdA1 LYS 49 HE2 0.00 -0.06 0.00 -0.04 2.99 2.89 3ivdA1 LYS 49 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3ivdA1 ARG 50 H -0.04 0.16 -0.08 -0.55 8.46 7.94 3ivdA1 ARG 50 HA -0.02 0.16 0.92 -0.75 4.34 4.65 3ivdA1 ARG 50 HB2 -0.03 0.01 -0.14 -0.04 1.90 1.70 3ivdA1 ARG 50 HB3 0.01 -0.02 -0.00 -0.04 1.80 1.75 3ivdA1 ARG 50 HG2 0.06 0.06 -0.14 -0.04 1.67 1.61 3ivdA1 ARG 50 HG3 -0.03 0.02 0.06 -0.04 1.67 1.68 3ivdA1 ARG 50 HD2 -0.14 0.02 -0.03 -0.04 3.22 3.02 3ivdA1 ARG 50 HD3 -0.20 -0.03 -0.06 -0.04 3.22 2.89 3ivdA1 ASP 51 H -0.00 0.12 0.05 -0.55 8.40 8.02 3ivdA1 ASP 51 HA -0.08 0.17 0.28 -0.75 4.63 4.24 3ivdA1 ASP 51 HB2 0.01 -0.06 0.09 -0.04 2.71 2.71 3ivdA1 ASP 51 HB3 0.00 0.02 -0.11 -0.04 2.70 2.57 3ivdA1 ILE 52 H -0.28 0.70 0.44 -0.55 8.25 8.56 3ivdA1 ILE 52 HA -0.11 0.11 1.23 -0.75 4.18 4.65 3ivdA1 ILE 52 HB -0.33 0.11 0.27 -0.04 1.89 1.90 3ivdA1 ILE 52 HG12 -0.48 -0.09 0.04 -0.04 1.49 0.92 3ivdA1 ILE 52 HG13 -0.60 0.19 0.21 -0.04 1.21 0.97 3ivdA1 ILE 52 HG23 -0.19 0.00 -0.09 -0.04 0.93 0.61 3ivdA1 ILE 52 HD13 -0.83 -0.03 -0.25 -0.04 0.88 -0.27 3ivdA1 GLY 53 H -0.14 0.52 0.26 -0.55 8.43 8.51 3ivdA1 GLY 53 HA2 -0.03 0.20 0.33 -0.51 4.01 4.00 3ivdA1 GLY 53 HA3 0.06 0.09 0.33 -0.51 4.01 3.98 3ivdA1 GLY 54 H 0.26 0.27 -0.06 -0.55 8.43 8.35 3ivdA1 GLY 54 HA2 0.10 0.11 0.07 -0.51 4.01 3.78 3ivdA1 GLY 54 HA3 0.08 0.12 0.75 -0.51 4.01 4.45 3ivdA1 TRP 55 H 0.21 0.65 0.18 -0.55 7.97 8.47 3ivdA1 TRP 55 HA -0.04 0.05 0.33 -0.75 4.62 4.21 3ivdA1 TRP 55 HB2 0.01 0.06 0.12 -0.04 3.23 3.38 3ivdA1 TRP 55 HB3 0.02 0.03 -0.03 -0.04 3.23 3.20 3ivdA1 TRP 55 HD1 0.04 -0.10 -0.27 -0.04 7.22 6.85 3ivdA1 TRP 55 HE1 0.08 0.10 -0.29 -0.04 10.20 10.06 3ivdA1 TRP 55 HE3 0.05 0.05 -0.07 -0.04 7.59 7.58 3ivdA1 TRP 55 HZ2 0.05 -0.14 -0.33 -0.04 7.44 6.99 3ivdA1 TRP 55 HZ3 0.03 0.15 -0.06 -0.04 7.13 7.20 3ivdA1 TRP 55 HH2 0.08 0.07 -0.08 -0.04 7.19 7.23 3ivdA1 ALA 56 H 0.14 0.22 -0.08 -0.55 8.40 8.13 3ivdA1 ALA 56 HA 0.05 0.07 0.51 -0.75 4.34 4.22 3ivdA1 ALA 56 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 3ivdA1 ASN 57 H 0.01 0.20 -0.40 -0.55 8.53 7.79 3ivdA1 ASN 57 HA -0.08 0.10 0.43 -0.75 4.76 4.45 3ivdA1 ASN 57 HB2 -0.16 0.23 -0.08 -0.04 2.88 2.83 3ivdA1 ASN 57 HB3 -0.38 -0.01 -0.14 -0.04 2.79 2.22 3ivdA1 ASN 57 HD21 0.08 -0.04 0.03 -0.04 7.03 7.06 3ivdA1 ASN 57 HD22 0.03 0.52 0.09 -0.04 7.74 8.35 3ivdA1 ILE 58 H -0.15 0.45 -0.17 -0.55 8.25 7.83 3ivdA1 ILE 58 HA -0.53 0.04 0.29 -0.75 4.18 3.23 3ivdA1 ILE 58 HB -0.16 0.08 0.06 -0.04 1.89 1.83 3ivdA1 ILE 58 HG12 -0.25 -0.01 -0.11 -0.04 1.49 1.08 3ivdA1 ILE 58 HG13 -0.19 0.09 -0.10 -0.04 1.21 0.97 3ivdA1 ILE 58 HG23 -0.34 -0.02 -0.17 -0.04 0.93 0.36 3ivdA1 ILE 58 HD13 -0.03 -0.03 -0.15 -0.04 0.88 0.62 3ivdA1 THR 59 H -0.16 0.38 -0.40 -0.55 8.28 7.55 3ivdA1 THR 59 HA -0.28 0.06 0.30 -0.75 4.39 3.72 3ivdA1 THR 59 HB -0.06 0.01 0.20 -0.04 4.32 4.43 3ivdA1 THR 59 HG23 -0.07 0.00 -0.04 -0.04 1.22 1.07 3ivdA1 THR 60 H -0.15 0.36 -0.11 -0.55 8.28 7.83 3ivdA1 THR 60 HA -0.05 -0.01 0.46 -0.75 4.39 4.04 3ivdA1 THR 60 HB -0.00 0.14 0.18 -0.04 4.32 4.59 3ivdA1 THR 60 HG23 0.23 -0.02 -0.04 -0.04 1.22 1.35 3ivdA1 LEU 61 H -0.52 0.45 -0.30 -0.55 8.37 7.46 3ivdA1 LEU 61 HA -0.13 0.02 0.28 -0.75 4.35 3.76 3ivdA1 LEU 61 HB2 -1.43 0.01 0.02 -0.04 1.64 0.20 3ivdA1 LEU 61 HB3 -0.62 0.13 0.11 -0.04 1.64 1.22 3ivdA1 LEU 61 HG -0.10 -0.02 -0.05 -0.04 1.64 1.42 3ivdA1 LEU 61 HD13 -0.36 -0.01 -0.10 -0.04 0.93 0.42 3ivdA1 LEU 61 HD23 -0.30 -0.01 -0.32 -0.04 0.89 0.22 3ivdA1 VAL 62 H -0.43 0.54 -0.16 -0.55 8.24 7.64 3ivdA1 VAL 62 HA -0.34 0.02 0.37 -0.75 4.13 3.43 3ivdA1 VAL 62 HB -0.57 0.07 0.10 -0.04 2.12 1.68 3ivdA1 VAL 62 HG13 -0.47 0.00 -0.20 -0.04 0.97 0.26 3ivdA1 VAL 62 HG23 -1.34 0.01 -0.07 -0.04 0.95 -0.49 3ivdA1 LYS 63 H -0.21 0.72 0.01 -0.55 8.42 8.38 3ivdA1 LYS 63 HA -0.12 0.04 0.48 -0.75 4.32 3.97 3ivdA1 LYS 63 HB2 -0.07 0.04 0.16 -0.04 1.87 1.96 3ivdA1 LYS 63 HB3 -0.06 -0.06 0.03 -0.04 1.79 1.66 3ivdA1 LYS 63 HG2 -0.09 -0.01 0.08 -0.04 1.46 1.40 3ivdA1 LYS 63 HG3 -0.13 0.19 0.13 -0.04 1.46 1.61 3ivdA1 LYS 63 HD2 -0.05 -0.10 -0.05 -0.04 1.69 1.45 3ivdA1 LYS 63 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 3ivdA1 LYS 63 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 3ivdA1 LYS 63 HE3 -0.05 0.10 0.09 -0.04 2.99 3.09 3ivdA1 GLN 64 H -0.06 0.62 -0.24 -0.55 8.47 8.24 3ivdA1 GLN 64 HA -0.02 -0.01 0.45 -0.75 4.36 4.03 3ivdA1 GLN 64 HB2 0.07 0.16 0.12 -0.04 2.15 2.46 3ivdA1 GLN 64 HB3 0.04 -0.06 -0.00 -0.04 2.02 1.95 3ivdA1 GLN 64 HG2 0.03 -0.07 0.02 -0.04 2.40 2.35 3ivdA1 GLN 64 HG3 0.05 0.08 0.07 -0.04 2.39 2.56 3ivdA1 GLN 64 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.96 3ivdA1 GLN 64 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.67 3ivdA1 GLU 65 H -0.09 0.42 -0.18 -0.55 8.60 8.21 3ivdA1 GLU 65 HA -0.03 0.01 0.48 -0.75 4.29 3.99 3ivdA1 GLU 65 HB2 -0.13 0.11 0.13 -0.04 2.09 2.16 3ivdA1 GLU 65 HB3 -0.07 -0.05 -0.06 -0.04 1.99 1.77 3ivdA1 GLU 65 HG2 -0.05 0.17 0.03 -0.04 2.34 2.45 3ivdA1 GLU 65 HG3 -0.09 -0.07 -0.07 -0.04 2.34 2.07 3ivdA1 LYS 66 H -0.11 0.55 -0.14 -0.55 8.42 8.16 3ivdA1 LYS 66 HA -0.11 0.17 0.45 -0.75 4.32 4.08 3ivdA1 LYS 66 HB2 -0.11 0.02 0.15 -0.04 1.87 1.88 3ivdA1 LYS 66 HB3 -0.12 -0.04 0.04 -0.04 1.79 1.63 3ivdA1 LYS 66 HG2 -0.16 0.02 -0.03 -0.04 1.46 1.25 3ivdA1 LYS 66 HG3 -0.16 0.07 -0.04 -0.04 1.46 1.29 3ivdA1 LYS 66 HD2 -0.12 -0.07 -0.03 -0.04 1.69 1.42 3ivdA1 LYS 66 HD3 -0.15 0.01 0.03 -0.04 1.68 1.53 3ivdA1 LYS 66 HE2 -0.13 -0.07 -0.17 -0.04 2.99 2.58 3ivdA1 LYS 66 HE3 -0.11 -0.01 -0.04 -0.04 2.99 2.79 3ivdA1 ALA 67 H -0.06 0.53 -0.13 -0.55 8.40 8.19 3ivdA1 ALA 67 HA -0.04 0.01 0.53 -0.75 4.34 4.09 3ivdA1 ALA 67 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.42 3ivdA1 LYS 68 H -0.04 0.31 -0.45 -0.55 8.42 7.69 3ivdA1 LYS 68 HA -0.02 0.04 0.54 -0.75 4.32 4.13 3ivdA1 LYS 68 HB2 -0.02 0.14 0.12 -0.04 1.87 2.08 3ivdA1 LYS 68 HB3 -0.01 -0.09 -0.02 -0.04 1.79 1.63 3ivdA1 LYS 68 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 3ivdA1 LYS 68 HG3 -0.01 0.09 0.01 -0.04 1.46 1.51 3ivdA1 LYS 68 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.57 3ivdA1 LYS 68 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 3ivdA1 LYS 68 HE2 -0.01 0.16 0.00 -0.04 2.99 3.10 3ivdA1 LYS 68 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3ivdA1 ASN 69 H -0.04 0.44 -0.32 -0.55 8.53 8.06 3ivdA1 ASN 69 HA -0.01 0.04 0.85 -0.75 4.76 4.88 3ivdA1 ASN 69 HB2 0.00 -0.02 -0.31 -0.04 2.88 2.51 3ivdA1 ASN 69 HB3 -0.01 0.08 -0.04 -0.04 2.79 2.77 3ivdA1 ASN 69 HD21 0.08 0.35 -0.15 -0.04 7.03 7.27 3ivdA1 ASN 69 HD22 0.05 -0.05 -0.25 -0.04 7.74 7.45 3ivdA1 LYS 70 H -0.03 0.11 0.12 -0.55 8.42 8.07 3ivdA1 LYS 70 HA -0.11 0.19 0.41 -0.75 4.32 4.06 3ivdA1 LYS 70 HB2 -0.06 -0.02 0.03 -0.04 1.87 1.78 3ivdA1 LYS 70 HB3 -0.08 -0.02 0.11 -0.04 1.79 1.76 3ivdA1 LYS 70 HG2 -0.04 0.08 0.04 -0.04 1.46 1.50 3ivdA1 LYS 70 HG3 -0.02 -0.02 0.15 -0.04 1.46 1.53 3ivdA1 LYS 70 HD2 -0.02 -0.05 0.05 -0.04 1.69 1.63 3ivdA1 LYS 70 HD3 -0.02 0.00 0.04 -0.04 1.68 1.66 3ivdA1 LYS 70 HE2 -0.00 0.03 0.05 -0.04 2.99 3.03 3ivdA1 LYS 70 HE3 0.01 0.01 0.07 -0.04 2.99 3.04 3ivdA1 ALA 71 H -0.04 0.08 -0.16 -0.55 8.40 7.74 3ivdA1 ALA 71 HA -0.45 0.09 0.47 -0.75 4.34 3.70 3ivdA1 ALA 71 HB3 0.20 0.06 0.16 -0.04 1.41 1.79 3ivdA1 THR 72 H -0.51 0.57 0.04 -0.55 8.28 7.84 3ivdA1 THR 72 HA 0.12 0.19 0.98 -0.75 4.39 4.93 3ivdA1 THR 72 HB -0.16 0.05 0.04 -0.04 4.32 4.20 3ivdA1 THR 72 HG23 -0.06 -0.05 -0.28 -0.04 1.22 0.79 3ivdA1 TRP 73 H 0.37 0.68 0.39 -0.55 7.97 8.86 3ivdA1 TRP 73 HA -0.18 0.22 0.95 -0.75 4.62 4.86 3ivdA1 TRP 73 HB2 -0.36 -0.02 0.10 -0.04 3.23 2.90 3ivdA1 TRP 73 HB3 -1.08 -0.05 -0.08 -0.04 3.23 1.98 3ivdA1 TRP 73 HD1 0.11 -0.03 -0.06 -0.04 7.22 7.19 3ivdA1 TRP 73 HE1 0.08 0.24 -0.08 -0.04 10.20 10.41 3ivdA1 TRP 73 HE3 -0.06 0.20 -0.14 -0.04 7.59 7.55 3ivdA1 TRP 73 HZ2 -0.00 0.16 0.08 -0.04 7.44 7.64 3ivdA1 TRP 73 HZ3 -0.03 0.10 -0.14 -0.04 7.13 7.02 3ivdA1 TRP 73 HH2 -0.04 0.04 -0.02 -0.04 7.19 7.13 3ivdA1 PHE 74 H -0.06 0.20 0.21 -0.55 8.34 8.14 3ivdA1 PHE 74 HA -0.18 0.31 0.99 -0.75 4.62 4.99 3ivdA1 PHE 74 HB2 -0.21 0.06 -0.10 -0.04 3.15 2.85 3ivdA1 PHE 74 HB3 -0.20 0.12 0.20 -0.04 3.06 3.14 3ivdA1 PHE 74 HD2 -0.39 0.12 -0.40 -0.04 7.28 6.57 3ivdA1 PHE 74 HE2 -0.80 -0.04 -0.26 -0.04 7.38 6.24 3ivdA1 PHE 74 HZ -0.47 -0.07 -0.20 -0.04 7.32 6.53 3ivdA1 PHE 75 H 0.14 0.63 0.38 -0.55 8.34 8.94 3ivdA1 PHE 75 HA -0.03 0.37 1.14 -0.75 4.62 5.35 3ivdA1 PHE 75 HB2 0.11 -0.05 -0.02 -0.04 3.15 3.15 3ivdA1 PHE 75 HB3 0.03 -0.02 -0.02 -0.04 3.06 3.00 3ivdA1 PHE 75 HD2 0.07 0.04 -0.09 -0.04 7.28 7.26 3ivdA1 PHE 75 HE2 0.04 0.04 -0.19 -0.04 7.38 7.22 3ivdA1 PHE 75 HZ -0.25 0.05 -0.16 -0.04 7.32 6.92 3ivdA1 ASP 76 H 0.05 0.51 0.39 -0.55 8.40 8.81 3ivdA1 ASP 76 HA 0.08 0.39 0.90 -0.75 4.63 5.24 3ivdA1 ASP 76 HB2 -0.10 0.09 -0.16 -0.04 2.71 2.49 3ivdA1 ASP 76 HB3 -0.35 0.04 0.05 -0.04 2.70 2.40 3ivdA1 ALA 77 H 0.10 0.42 0.21 -0.55 8.40 8.58 3ivdA1 ALA 77 HA 0.05 0.18 0.53 -0.75 4.34 4.34 3ivdA1 ALA 77 HB3 0.08 0.03 -0.16 -0.04 1.41 1.32 3ivdA1 GLY 78 H 0.08 0.10 -0.50 -0.55 8.43 7.56 3ivdA1 GLY 78 HA2 -0.10 0.16 0.18 -0.51 4.01 3.74 3ivdA1 GLY 78 HA3 -0.17 0.17 0.29 -0.51 4.01 3.79 3ivdA1 ASP 79 H -0.60 0.01 0.16 -0.55 8.40 7.43 3ivdA1 ASP 79 HA -0.33 0.00 0.32 -0.75 4.63 3.87 3ivdA1 ASP 79 HB2 0.08 0.10 -0.01 -0.04 2.71 2.84 3ivdA1 ASP 79 HB3 -0.64 0.17 0.31 -0.04 2.70 2.51 3ivdA1 TYR 80 H -1.40 0.09 -0.05 -0.55 8.29 6.38 3ivdA1 TYR 80 HA 0.03 -0.07 0.66 -0.75 4.56 4.43 3ivdA1 TYR 80 HB2 0.13 0.12 -0.10 -0.04 3.06 3.17 3ivdA1 TYR 80 HB3 -0.21 0.00 -0.07 -0.04 2.98 2.67 3ivdA1 TYR 80 HD2 -0.03 -0.02 -0.19 -0.04 7.15 6.87 3ivdA1 TYR 80 HE2 -0.33 0.12 -0.01 -0.04 6.85 6.59 3ivdA1 PHE 81 H -0.13 -0.11 -0.13 -0.55 8.34 7.42 3ivdA1 PHE 81 HA 0.05 0.09 0.51 -0.75 4.62 4.52 3ivdA1 PHE 81 HB2 -0.06 -0.15 -0.33 -0.04 3.15 2.57 3ivdA1 PHE 81 HB3 0.03 0.11 -0.18 -0.04 3.06 2.97 3ivdA1 PHE 81 HD2 0.14 -0.04 -0.19 -0.04 7.28 7.15 3ivdA1 PHE 81 HE2 0.12 0.11 -0.07 -0.04 7.38 7.50 3ivdA1 PHE 81 HZ 0.05 0.08 -0.08 -0.04 7.32 7.33 3ivdA1 THR 82 H -0.01 0.01 -0.08 -0.55 8.28 7.65 3ivdA1 THR 82 HA -0.13 -0.07 0.28 -0.75 4.39 3.72 3ivdA1 THR 82 HB -0.06 0.09 -0.14 -0.04 4.32 4.17 3ivdA1 THR 82 HG23 -0.47 0.04 -0.19 -0.04 1.22 0.56 3ivdA1 GLY 83 H -0.26 0.15 0.02 -0.55 8.43 7.80 3ivdA1 GLY 83 HA2 -0.29 0.14 0.40 -0.51 4.01 3.75 3ivdA1 GLY 83 HA3 -0.34 0.35 0.32 -0.51 4.01 3.83 3ivdA1 PRO 84 HA -0.30 0.08 0.53 -0.51 4.44 4.24 3ivdA1 PRO 84 HB2 -0.53 -0.05 0.09 -0.04 2.28 1.75 3ivdA1 PRO 84 HB3 -0.48 0.00 0.13 -0.04 2.02 1.63 3ivdA1 PRO 84 HG2 -0.68 0.03 0.10 -0.04 2.03 1.43 3ivdA1 PRO 84 HG3 -0.52 0.08 0.10 -0.04 2.03 1.64 3ivdA1 PRO 84 HD2 -0.71 0.27 -0.02 -0.04 3.68 3.18 3ivdA1 PRO 84 HD3 -0.94 0.22 0.13 -0.04 3.65 3.02 3ivdA1 TYR 85 H -0.27 0.23 0.16 -0.55 8.29 7.86 3ivdA1 TYR 85 HA -0.20 0.09 0.10 -0.75 4.56 3.79 3ivdA1 TYR 85 HB2 -0.17 -0.00 0.06 -0.04 3.06 2.91 3ivdA1 TYR 85 HB3 -0.18 0.11 0.13 -0.04 2.98 3.00 3ivdA1 TYR 85 HD2 -0.12 0.08 -0.24 -0.04 7.15 6.83 3ivdA1 TYR 85 HE2 -0.07 0.03 -0.09 -0.04 6.85 6.68 3ivdA1 ILE 86 H -0.77 0.12 -0.46 -0.55 8.25 6.59 3ivdA1 ILE 86 HA -0.13 0.10 0.34 -0.75 4.18 3.73 3ivdA1 ILE 86 HB -0.48 0.02 0.00 -0.04 1.89 1.39 3ivdA1 ILE 86 HG12 -0.45 -0.10 -0.16 -0.04 1.49 0.74 3ivdA1 ILE 86 HG13 -0.19 0.05 -0.04 -0.04 1.21 0.99 3ivdA1 ILE 86 HG23 -0.46 0.00 -0.13 -0.04 0.93 0.30 3ivdA1 ILE 86 HD13 -0.19 0.01 -0.08 -0.04 0.88 0.58 3ivdA1 SER 87 H -0.32 0.57 -0.21 -0.55 8.46 7.96 3ivdA1 SER 87 HA -0.39 -0.03 0.62 -0.75 4.49 3.94 3ivdA1 SER 87 HB2 -0.25 0.10 0.01 -0.04 3.95 3.77 3ivdA1 SER 87 HB3 -0.21 0.08 0.06 -0.04 3.93 3.83 3ivdA1 SER 88 H -0.16 0.23 -0.07 -0.55 8.46 7.91 3ivdA1 SER 88 HA 0.02 0.00 0.35 -0.75 4.49 4.11 3ivdA1 SER 88 HB2 -0.09 -0.02 0.10 -0.04 3.95 3.89 3ivdA1 SER 88 HB3 -0.00 0.04 -0.04 -0.04 3.93 3.89 3ivdA1 LEU 89 H -0.08 0.60 -0.13 -0.55 8.37 8.22 3ivdA1 LEU 89 HA -0.02 0.10 0.40 -0.75 4.35 4.07 3ivdA1 LEU 89 HB2 0.02 0.06 0.01 -0.04 1.64 1.69 3ivdA1 LEU 89 HB3 0.01 -0.00 0.09 -0.04 1.64 1.69 3ivdA1 LEU 89 HG -0.05 -0.03 0.04 -0.04 1.64 1.56 3ivdA1 LEU 89 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.77 3ivdA1 LEU 89 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 3ivdA1 THR 90 H -0.23 0.28 -0.54 -0.55 8.28 7.24 3ivdA1 THR 90 HA -0.11 0.30 0.94 -0.75 4.39 4.77 3ivdA1 THR 90 HB -0.40 -0.04 0.22 -0.04 4.32 4.05 3ivdA1 THR 90 HG23 -0.39 0.03 -0.08 -0.04 1.22 0.74 3ivdA1 LYS 91 H -0.37 0.48 -0.12 -0.55 8.42 7.85 3ivdA1 LYS 91 HA -1.04 0.05 0.32 -0.75 4.32 2.90 3ivdA1 LYS 91 HB2 -0.18 0.08 0.06 -0.04 1.87 1.78 3ivdA1 LYS 91 HB3 -0.27 -0.04 0.21 -0.04 1.79 1.64 3ivdA1 LYS 91 HG2 -0.52 0.06 0.08 -0.04 1.46 1.04 3ivdA1 LYS 91 HG3 -0.21 0.00 -0.19 -0.04 1.46 1.03 3ivdA1 LYS 91 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 3ivdA1 LYS 91 HD3 -0.02 0.00 0.06 -0.04 1.68 1.67 3ivdA1 LYS 91 HE2 0.04 0.00 0.03 -0.04 2.99 3.02 3ivdA1 LYS 91 HE3 0.00 0.03 -0.01 -0.04 2.99 2.96 3ivdA1 GLY 92 H -0.48 0.37 -0.28 -0.55 8.43 7.49 3ivdA1 GLY 92 HA2 -0.98 -0.13 0.27 -0.51 4.01 2.67 3ivdA1 GLY 92 HA3 -1.60 0.19 0.49 -0.51 4.01 2.58 3ivdA1 LYS 93 H -0.31 0.64 -0.32 -0.55 8.42 7.88 3ivdA1 LYS 93 HA -0.05 0.10 0.37 -0.75 4.32 3.99 3ivdA1 LYS 93 HB2 -0.06 0.13 0.12 -0.04 1.87 2.01 3ivdA1 LYS 93 HB3 -0.21 -0.03 0.14 -0.04 1.79 1.66 3ivdA1 LYS 93 HG2 0.16 -0.06 -0.16 -0.04 1.46 1.36 3ivdA1 LYS 93 HG3 0.09 0.04 0.02 -0.04 1.46 1.57 3ivdA1 LYS 93 HD2 0.12 0.03 0.00 -0.04 1.69 1.80 3ivdA1 LYS 93 HD3 0.33 -0.01 -0.02 -0.04 1.68 1.94 3ivdA1 LYS 93 HE2 0.15 0.01 -0.02 -0.04 2.99 3.08 3ivdA1 LYS 93 HE3 0.29 -0.02 -0.04 -0.04 2.99 3.18 3ivdA1 ALA 94 H -0.73 0.15 -0.11 -0.55 8.40 7.17 3ivdA1 ALA 94 HA -1.13 0.10 0.34 -0.75 4.34 2.89 3ivdA1 ALA 94 HB3 -1.56 0.04 -0.01 -0.04 1.41 -0.16 3ivdA1 ILE 95 H -0.37 0.05 -0.54 -0.55 8.25 6.84 3ivdA1 ILE 95 HA -0.00 0.01 0.32 -0.75 4.18 3.75 3ivdA1 ILE 95 HB -0.07 0.21 0.03 -0.04 1.89 2.02 3ivdA1 ILE 95 HG12 -0.35 -0.06 -0.08 -0.04 1.49 0.95 3ivdA1 ILE 95 HG13 -0.13 -0.07 -0.05 -0.04 1.21 0.92 3ivdA1 ILE 95 HG23 0.59 -0.02 -0.33 -0.04 0.93 1.14 3ivdA1 ILE 95 HD13 -0.26 0.01 -0.14 -0.04 0.88 0.45 3ivdA1 ILE 96 H 0.07 0.46 -0.11 -0.55 8.25 8.12 3ivdA1 ILE 96 HA 0.23 0.00 0.40 -0.75 4.18 4.05 3ivdA1 ILE 96 HB 0.11 0.08 0.09 -0.04 1.89 2.12 3ivdA1 ILE 96 HG12 0.36 0.05 -0.04 -0.04 1.49 1.83 3ivdA1 ILE 96 HG13 0.21 0.13 -0.26 -0.04 1.21 1.26 3ivdA1 ILE 96 HG23 0.07 0.03 -0.17 -0.04 0.93 0.82 3ivdA1 ILE 96 HD13 0.22 -0.04 -0.10 -0.04 0.88 0.93 3ivdA1 ASP 97 H 0.07 0.46 -0.21 -0.55 8.40 8.16 3ivdA1 ASP 97 HA 0.18 0.00 0.32 -0.75 4.63 4.38 3ivdA1 ASP 97 HB2 0.19 0.00 0.13 -0.04 2.71 2.98 3ivdA1 ASP 97 HB3 0.40 0.00 -0.10 -0.04 2.70 2.96 3ivdA1 ILE 98 H 0.12 0.48 -0.28 -0.55 8.25 8.02 3ivdA1 ILE 98 HA 0.20 0.01 0.34 -0.75 4.18 3.98 3ivdA1 ILE 98 HB 0.24 0.10 0.09 -0.04 1.89 2.28 3ivdA1 ILE 98 HG12 0.12 -0.09 -0.11 -0.04 1.49 1.37 3ivdA1 ILE 98 HG13 0.11 0.07 -0.09 -0.04 1.21 1.26 3ivdA1 ILE 98 HG23 0.32 -0.03 0.02 -0.04 0.93 1.19 3ivdA1 ILE 98 HD13 -0.17 -0.04 -0.15 -0.04 0.88 0.48 3ivdA1 ASN 100 HA 0.36 -0.15 0.31 -0.75 4.76 4.53 3ivdA1 ASN 100 HB2 0.18 0.14 0.06 -0.04 2.88 3.21 3ivdA1 ASN 100 HB3 0.15 -0.06 0.01 -0.04 2.79 2.85 3ivdA1 ASN 100 HD21 0.04 0.42 0.07 -0.04 7.03 7.52 3ivdA1 ASN 100 HD22 0.11 -0.08 -0.02 -0.04 7.74 7.71 3ivdA1 THR 101 H 0.18 0.56 -0.13 -0.55 8.28 8.34 3ivdA1 THR 101 HA 0.09 0.16 0.68 -0.75 4.39 4.57 3ivdA1 THR 101 HB 0.08 -0.19 -0.01 -0.04 4.32 4.16 3ivdA1 THR 101 HG23 0.12 0.06 -0.09 -0.04 1.22 1.27 3ivdA1 PRO 103 HA 0.01 0.05 0.07 -0.51 4.44 4.07 3ivdA1 PRO 103 HB2 -0.07 0.01 0.11 -0.04 2.28 2.28 3ivdA1 PRO 103 HB3 -0.06 0.01 0.03 -0.04 2.02 1.96 3ivdA1 PRO 103 HG2 -0.27 -0.06 -0.06 -0.04 2.03 1.60 3ivdA1 PRO 103 HG3 -0.17 -0.01 0.02 -0.04 2.03 1.83 3ivdA1 PRO 103 HD2 -0.25 -0.08 -0.12 -0.04 3.68 3.19 3ivdA1 PRO 103 HD3 -0.12 0.04 0.53 -0.04 3.65 4.05 3ivdA1 PHE 104 H -0.02 0.10 0.04 -0.55 8.34 7.92 3ivdA1 PHE 104 HA -0.20 0.04 0.49 -0.75 4.62 4.19 3ivdA1 PHE 104 HB2 -0.58 0.02 0.01 -0.04 3.15 2.56 3ivdA1 PHE 104 HB3 -0.42 -0.02 -0.13 -0.04 3.06 2.45 3ivdA1 PHE 104 HD2 -0.82 0.06 -0.16 -0.04 7.28 6.32 3ivdA1 PHE 104 HE2 -0.64 -0.02 -0.21 -0.04 7.38 6.48 3ivdA1 PHE 104 HZ -0.59 -0.08 -0.16 -0.04 7.32 6.45 3ivdA1 ASP 105 H 0.09 0.52 0.44 -0.55 8.40 8.89 3ivdA1 ASP 105 HA 0.16 0.21 0.96 -0.75 4.63 5.21 3ivdA1 ASP 105 HB2 0.14 -0.03 0.16 -0.04 2.71 2.93 3ivdA1 ASP 105 HB3 0.34 -0.02 0.04 -0.04 2.70 3.02 3ivdA1 ALA 106 H 0.30 0.29 0.27 -0.55 8.40 8.71 3ivdA1 ALA 106 HA 0.20 0.36 0.22 -0.75 4.34 4.37 3ivdA1 ALA 106 HB3 0.20 0.02 -0.03 -0.04 1.41 1.56 3ivdA1 VAL 107 H 0.07 0.61 0.30 -0.55 8.24 8.66 3ivdA1 VAL 107 HA -0.04 0.14 0.90 -0.75 4.13 4.37 3ivdA1 VAL 107 HB -0.21 -0.14 0.17 -0.04 2.12 1.90 3ivdA1 VAL 107 HG13 -0.75 0.00 -0.22 -0.04 0.97 -0.04 3ivdA1 VAL 107 HG23 -0.14 0.06 -0.13 -0.04 0.95 0.70 3ivdA1 THR 108 H -0.01 0.23 0.22 -0.55 8.28 8.18 3ivdA1 THR 108 HA -0.10 0.39 1.03 -0.75 4.39 4.96 3ivdA1 THR 108 HB -0.03 0.03 0.06 -0.04 4.32 4.34 3ivdA1 THR 108 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.91 3ivdA1 ILE 109 H -0.09 0.26 0.10 -0.55 8.25 7.98 3ivdA1 ILE 109 HA -0.24 0.11 0.95 -0.75 4.18 4.25 3ivdA1 ILE 109 HB -0.09 -0.03 0.06 -0.04 1.89 1.78 3ivdA1 ILE 109 HG12 -0.49 0.07 -0.22 -0.04 1.49 0.81 3ivdA1 ILE 109 HG13 -0.45 0.03 -0.29 -0.04 1.21 0.45 3ivdA1 ILE 109 HG23 -0.38 0.04 -0.12 -0.04 0.93 0.42 3ivdA1 ILE 109 HD13 -0.71 0.01 -0.14 -0.04 0.88 -0.00 3ivdA1 GLY 110 H -0.45 -0.06 0.17 -0.55 8.43 7.54 3ivdA1 GLY 110 HA2 -0.51 0.31 0.73 -0.51 4.01 4.03 3ivdA1 GLY 110 HA3 -0.81 -0.11 0.34 -0.51 4.01 2.92 3ivdA1 ASN 111 H 0.00 0.21 0.09 -0.55 8.53 8.28 3ivdA1 ASN 111 HA 0.04 0.14 0.20 -0.75 4.76 4.39 3ivdA1 ASN 111 HB2 -0.18 0.13 -0.20 -0.04 2.88 2.59 3ivdA1 ASN 111 HB3 0.11 0.04 -0.05 -0.04 2.79 2.85 3ivdA1 ASN 111 HD21 -0.27 0.07 -0.05 -0.04 7.03 6.73 3ivdA1 ASN 111 HD22 -0.51 0.16 -0.20 -0.04 7.74 7.14 3ivdA1 HIS 112 H 0.02 0.01 -0.20 -0.55 8.41 7.69 3ivdA1 HIS 112 HA 0.10 0.19 0.40 -0.75 4.63 4.57 3ivdA1 HIS 112 HB2 0.06 -0.15 0.03 -0.04 3.26 3.16 3ivdA1 HIS 112 HB3 0.16 0.06 -0.12 -0.04 3.20 3.25 3ivdA1 HIS 112 HD2 0.45 -0.11 0.03 -0.04 6.97 7.29 3ivdA1 HIS 112 HE1 0.30 0.07 -0.05 -0.04 7.75 8.02 3ivdA1 GLU 113 H -0.23 0.18 -0.42 -0.55 8.60 7.58 3ivdA1 GLU 113 HA -0.66 0.06 0.45 -0.75 4.29 3.39 3ivdA1 GLU 113 HB2 -0.55 0.19 0.06 -0.04 2.09 1.74 3ivdA1 GLU 113 HB3 -0.72 0.11 0.01 -0.04 1.99 1.35 3ivdA1 GLU 113 HG2 -0.74 0.13 0.07 -0.04 2.34 1.77 3ivdA1 GLU 113 HG3 -1.55 0.09 0.04 -0.04 2.34 0.88 3ivdA1 PHE 114 H 0.05 0.40 -0.52 -0.55 8.34 7.72 3ivdA1 PHE 114 HA 0.05 0.17 0.61 -0.75 4.62 4.69 3ivdA1 PHE 114 HB2 -0.18 0.20 0.04 -0.04 3.15 3.17 3ivdA1 PHE 114 HB3 -0.06 0.01 0.02 -0.04 3.06 2.98 3ivdA1 PHE 114 HD2 -0.06 0.05 -0.05 -0.04 7.28 7.18 3ivdA1 PHE 114 HE2 -0.44 -0.00 -0.16 -0.04 7.38 6.74 3ivdA1 PHE 114 HZ -0.33 -0.03 -0.14 -0.04 7.32 6.78 3ivdA1 ASP 115 H 0.11 0.42 -0.37 -0.55 8.40 8.01 3ivdA1 ASP 115 HA 0.02 0.01 0.13 -0.75 4.63 4.04 3ivdA1 ASP 115 HB2 -0.08 0.06 0.04 -0.04 2.71 2.69 3ivdA1 ASP 115 HB3 -0.21 -0.00 0.00 -0.04 2.70 2.45 3ivdA1 HIS 116 H 0.11 0.14 -0.39 -0.55 8.41 7.72 3ivdA1 HIS 116 HA 0.05 0.21 0.90 -0.75 4.63 5.03 3ivdA1 HIS 116 HB2 0.08 0.05 0.05 -0.04 3.26 3.40 3ivdA1 HIS 116 HB3 0.04 0.02 0.20 -0.04 3.20 3.42 3ivdA1 HIS 116 HD2 0.07 0.05 -0.17 -0.04 6.97 6.87 3ivdA1 HIS 116 HE1 -0.05 0.09 0.06 -0.04 7.75 7.81 3ivdA1 GLY 117 H 0.12 0.50 -0.25 -0.55 8.43 8.25 3ivdA1 GLY 117 HA2 0.07 0.08 0.46 -0.51 4.01 4.12 3ivdA1 GLY 117 HA3 0.00 0.12 0.70 -0.51 4.01 4.33 3ivdA1 TRP 118 H 0.03 0.29 0.22 -0.55 7.97 7.96 3ivdA1 TRP 118 HA 0.26 0.07 0.41 -0.75 4.62 4.60 3ivdA1 TRP 118 HB2 0.26 -0.03 0.05 -0.04 3.23 3.46 3ivdA1 TRP 118 HB3 0.25 0.13 0.14 -0.04 3.23 3.70 3ivdA1 TRP 118 HD1 0.05 0.06 -0.15 -0.04 7.22 7.14 3ivdA1 TRP 118 HE1 0.10 0.47 -0.04 -0.04 10.20 10.68 3ivdA1 TRP 118 HE3 0.47 -0.05 -0.48 -0.04 7.59 7.49 3ivdA1 TRP 118 HZ2 0.20 0.06 -0.03 -0.04 7.44 7.63 3ivdA1 TRP 118 HZ3 0.29 0.01 -0.06 -0.04 7.13 7.33 3ivdA1 TRP 118 HH2 0.24 0.01 -0.04 -0.04 7.19 7.36 3ivdA1 ASP 119 H -0.44 0.11 -0.09 -0.55 8.40 7.43 3ivdA1 ASP 119 HA 0.27 0.13 0.66 -0.75 4.63 4.93 3ivdA1 ASP 119 HB2 -0.08 0.04 0.03 -0.04 2.71 2.67 3ivdA1 ASP 119 HB3 -0.55 0.04 0.09 -0.04 2.70 2.24 3ivdA1 ASN 120 H 0.06 0.17 -0.33 -0.55 8.53 7.89 3ivdA1 ASN 120 HA 0.10 0.04 0.47 -0.75 4.76 4.62 3ivdA1 ASN 120 HB2 0.10 0.07 0.07 -0.04 2.88 3.07 3ivdA1 ASN 120 HB3 0.17 0.12 -0.14 -0.04 2.79 2.90 3ivdA1 ASN 120 HD21 0.14 0.55 0.11 -0.04 7.03 7.79 3ivdA1 ASN 120 HD22 0.29 -0.07 -0.18 -0.04 7.74 7.74 3ivdA1 THR 121 H 0.20 0.31 -0.21 -0.55 8.28 8.04 3ivdA1 THR 121 HA 0.05 0.04 0.44 -0.75 4.39 4.16 3ivdA1 THR 121 HB 0.31 0.12 0.10 -0.04 4.32 4.80 3ivdA1 THR 121 HG23 -0.41 -0.04 -0.17 -0.04 1.22 0.56 3ivdA1 LEU 122 H 0.36 0.47 -0.18 -0.55 8.37 8.47 3ivdA1 LEU 122 HA 0.34 0.01 0.41 -0.75 4.35 4.35 3ivdA1 LEU 122 HB2 0.26 0.09 0.16 -0.04 1.64 2.11 3ivdA1 LEU 122 HB3 0.14 -0.01 -0.01 -0.04 1.64 1.72 3ivdA1 LEU 122 HG 0.37 0.06 0.07 -0.04 1.64 2.09 3ivdA1 LEU 122 HD13 0.39 -0.02 0.00 -0.04 0.93 1.26 3ivdA1 LEU 122 HD23 -0.32 0.01 -0.01 -0.04 0.89 0.54 3ivdA1 LEU 123 H 0.16 0.54 -0.12 -0.55 8.37 8.41 3ivdA1 LEU 123 HA 0.09 0.02 0.37 -0.75 4.35 4.08 3ivdA1 LEU 123 HB2 0.08 0.01 0.11 -0.04 1.64 1.81 3ivdA1 LEU 123 HB3 0.10 0.03 0.18 -0.04 1.64 1.91 3ivdA1 LEU 123 HG 0.07 0.02 -0.22 -0.04 1.64 1.47 3ivdA1 LEU 123 HD13 0.05 -0.01 0.01 -0.04 0.93 0.95 3ivdA1 LEU 123 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.86 3ivdA1 GLN 124 H 0.14 0.71 -0.07 -0.55 8.47 8.71 3ivdA1 GLN 124 HA 0.11 0.05 0.39 -0.75 4.36 4.15 3ivdA1 GLN 124 HB2 0.30 0.02 0.06 -0.04 2.15 2.48 3ivdA1 GLN 124 HB3 0.22 -0.10 -0.11 -0.04 2.02 1.99 3ivdA1 GLN 124 HG2 0.13 0.17 0.10 -0.04 2.40 2.76 3ivdA1 GLN 124 HG3 0.10 0.18 0.01 -0.04 2.39 2.64 3ivdA1 GLN 124 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.90 3ivdA1 GLN 124 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 3ivdA1 LEU 125 H 0.13 0.59 -0.04 -0.55 8.37 8.51 3ivdA1 LEU 125 HA 0.05 0.01 0.47 -0.75 4.35 4.12 3ivdA1 LEU 125 HB2 -0.04 0.26 0.12 -0.04 1.64 1.94 3ivdA1 LEU 125 HB3 -0.15 -0.02 0.01 -0.04 1.64 1.43 3ivdA1 LEU 125 HG -0.11 -0.04 0.00 -0.04 1.64 1.45 3ivdA1 LEU 125 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.72 3ivdA1 LEU 125 HD23 -0.52 -0.03 -0.07 -0.04 0.89 0.22 3ivdA1 SER 126 H 0.18 0.50 -0.34 -0.55 8.46 8.26 3ivdA1 SER 126 HA 0.12 -0.01 0.48 -0.75 4.49 4.33 3ivdA1 SER 126 HB2 0.01 -0.10 0.09 -0.04 3.95 3.91 3ivdA1 SER 126 HB3 0.08 0.13 0.13 -0.04 3.93 4.23 3ivdA1 GLN 127 H 0.06 0.37 -0.51 -0.55 8.47 7.84 3ivdA1 GLN 127 HA 0.02 0.07 0.46 -0.75 4.36 4.15 3ivdA1 GLN 127 HB2 0.06 0.08 0.03 -0.04 2.15 2.28 3ivdA1 GLN 127 HB3 0.05 -0.09 0.09 -0.04 2.02 2.03 3ivdA1 GLN 127 HG2 0.07 0.21 0.10 -0.04 2.40 2.74 3ivdA1 GLN 127 HG3 0.07 -0.12 0.04 -0.04 2.39 2.35 3ivdA1 GLN 127 HE21 0.03 -0.06 -0.09 -0.04 6.97 6.81 3ivdA1 GLN 127 HE22 0.04 0.04 -0.20 -0.04 7.69 7.53 3ivdA1 ALA 128 H -0.08 0.40 -0.36 -0.55 8.40 7.82 3ivdA1 ALA 128 HA -0.30 0.00 0.44 -0.75 4.34 3.73 3ivdA1 ALA 128 HB3 -0.90 -0.03 0.09 -0.04 1.41 0.54 3ivdA1 LYS 129 H -0.17 0.12 0.21 -0.55 8.42 8.03 3ivdA1 LYS 129 HA -0.06 0.19 0.81 -0.75 4.32 4.51 3ivdA1 LYS 129 HB2 0.10 0.02 0.12 -0.04 1.87 2.07 3ivdA1 LYS 129 HB3 0.05 -0.04 0.15 -0.04 1.79 1.92 3ivdA1 LYS 129 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 3ivdA1 LYS 129 HG3 0.00 0.12 -0.08 -0.04 1.46 1.47 3ivdA1 LYS 129 HD2 0.08 0.03 0.05 -0.04 1.69 1.81 3ivdA1 LYS 129 HD3 0.07 -0.01 0.04 -0.04 1.68 1.74 3ivdA1 LYS 129 HE2 0.04 -0.06 0.01 -0.04 2.99 2.94 3ivdA1 LYS 129 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 3ivdA1 PHE 130 H -0.89 -0.01 -0.13 -0.55 8.34 6.76 3ivdA1 PHE 130 HA 0.06 0.23 0.76 -0.75 4.62 4.91 3ivdA1 PHE 130 HB2 0.06 0.04 -0.18 -0.04 3.15 3.03 3ivdA1 PHE 130 HB3 0.10 0.06 -0.01 -0.04 3.06 3.16 3ivdA1 PHE 130 HD2 -0.04 0.11 -0.21 -0.04 7.28 7.10 3ivdA1 PHE 130 HE2 -0.23 0.09 -0.03 -0.04 7.38 7.16 3ivdA1 PHE 130 HZ -0.32 -0.05 -0.04 -0.04 7.32 6.86 3ivdA1 PRO 131 HA 0.09 0.06 0.45 -0.51 4.44 4.54 3ivdA1 PRO 131 HB2 0.17 -0.01 0.08 -0.04 2.28 2.47 3ivdA1 PRO 131 HB3 0.12 -0.01 0.01 -0.04 2.02 2.09 3ivdA1 PRO 131 HG2 0.15 0.12 0.12 -0.04 2.03 2.38 3ivdA1 PRO 131 HG3 0.10 0.01 0.04 -0.04 2.03 2.14 3ivdA1 PRO 131 HD2 0.23 0.17 0.03 -0.04 3.68 4.07 3ivdA1 PRO 131 HD3 0.16 0.18 0.16 -0.04 3.65 4.10 3ivdA1 ILE 132 H 0.19 0.24 0.15 -0.55 8.25 8.28 3ivdA1 ILE 132 HA 0.04 0.19 0.88 -0.75 4.18 4.54 3ivdA1 ILE 132 HB 0.27 0.02 0.09 -0.04 1.89 2.23 3ivdA1 ILE 132 HG12 -0.02 -0.08 -0.11 -0.04 1.49 1.23 3ivdA1 ILE 132 HG13 -0.06 0.13 -0.41 -0.04 1.21 0.83 3ivdA1 ILE 132 HG23 -0.69 -0.03 -0.28 -0.04 0.93 -0.11 3ivdA1 ILE 132 HD13 -0.17 0.00 -0.02 -0.04 0.88 0.65 3ivdA1 VAL 133 H -0.02 0.64 0.27 -0.55 8.24 8.59 3ivdA1 VAL 133 HA 0.15 0.40 1.00 -0.75 4.13 4.93 3ivdA1 VAL 133 HB 0.01 0.06 -0.19 -0.04 2.12 1.95 3ivdA1 VAL 133 HG13 0.05 0.03 -0.38 -0.04 0.97 0.63 3ivdA1 VAL 133 HG23 -0.02 -0.02 -0.29 -0.04 0.95 0.58 3ivdA1 GLN 134 H 0.13 0.80 0.21 -0.55 8.47 9.06 3ivdA1 GLN 134 HA -0.02 -0.00 0.52 -0.75 4.36 4.10 3ivdA1 GLN 134 HB2 -0.32 0.06 -0.41 -0.04 2.15 1.44 3ivdA1 GLN 134 HB3 0.04 -0.04 0.06 -0.04 2.02 2.03 3ivdA1 GLN 134 HG2 -0.05 -0.03 0.07 -0.04 2.40 2.35 3ivdA1 GLN 134 HG3 -0.01 0.01 -0.04 -0.04 2.39 2.31 3ivdA1 GLN 134 HE21 -0.01 -0.17 0.04 -0.04 6.97 6.79 3ivdA1 GLN 134 HE22 0.05 0.08 -0.13 -0.04 7.69 7.66 3ivdA1 GLY 135 H 0.01 0.68 0.36 -0.55 8.43 8.92 3ivdA1 GLY 135 HA2 -0.13 0.22 0.94 -0.51 4.01 4.53 3ivdA1 GLY 135 HA3 -0.02 0.07 0.46 -0.51 4.01 4.02 3ivdA1 ASN 136 H -0.18 -0.03 0.09 -0.55 8.53 7.86 3ivdA1 ASN 136 HA -0.66 0.30 0.73 -0.75 4.76 4.38 3ivdA1 ASN 136 HB2 -0.08 0.12 0.25 -0.04 2.88 3.12 3ivdA1 ASN 136 HB3 0.03 0.05 -0.11 -0.04 2.79 2.73 3ivdA1 ASN 136 HD21 0.08 0.45 0.14 -0.04 7.03 7.66 3ivdA1 ASN 136 HD22 0.14 0.51 0.10 -0.04 7.74 8.45 3ivdA1 ILE 137 H -0.40 0.05 0.08 -0.55 8.25 7.43 3ivdA1 ILE 137 HA -0.42 0.32 1.07 -0.75 4.18 4.40 3ivdA1 ILE 137 HB -0.18 -0.05 0.07 -0.04 1.89 1.69 3ivdA1 ILE 137 HG12 -0.70 0.04 -0.13 -0.04 1.49 0.65 3ivdA1 ILE 137 HG13 -0.25 -0.20 -0.14 -0.04 1.21 0.58 3ivdA1 ILE 137 HG23 -0.65 0.02 -0.20 -0.04 0.93 0.06 3ivdA1 ILE 137 HD13 -0.04 0.02 -0.09 -0.04 0.88 0.72 3ivdA1 PHE 138 H -0.21 0.73 0.33 -0.55 8.34 8.64 3ivdA1 PHE 138 HA -0.15 0.05 0.95 -0.75 4.62 4.72 3ivdA1 PHE 138 HB2 -0.15 -0.05 -0.13 -0.04 3.15 2.79 3ivdA1 PHE 138 HB3 -0.07 0.24 -0.10 -0.04 3.06 3.09 3ivdA1 PHE 138 HD2 -0.17 0.10 -0.48 -0.04 7.28 6.69 3ivdA1 PHE 138 HE2 -0.63 0.01 -0.09 -0.04 7.38 6.63 3ivdA1 PHE 138 HZ -1.88 0.06 -0.05 -0.04 7.32 5.40 3ivdA1 TYR 139 H 0.20 0.45 0.09 -0.55 8.29 8.48 3ivdA1 TYR 139 HA -0.13 0.17 0.90 -0.75 4.56 4.76 3ivdA1 TYR 139 HB2 -0.00 -0.12 0.07 -0.04 3.06 2.97 3ivdA1 TYR 139 HB3 -0.04 0.11 0.05 -0.04 2.98 3.06 3ivdA1 TYR 139 HD2 -0.11 0.10 -0.11 -0.04 7.15 6.99 3ivdA1 TYR 139 HE2 -0.38 0.10 -0.10 -0.04 6.85 6.42 3ivdA1 GLN 140 H 0.01 0.61 0.11 -0.55 8.47 8.65 3ivdA1 GLN 140 HA 0.01 -0.01 0.37 -0.75 4.36 3.97 3ivdA1 GLN 140 HB2 0.03 0.02 0.02 -0.04 2.15 2.18 3ivdA1 GLN 140 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.94 3ivdA1 GLN 140 HG2 -0.03 -0.01 -0.21 -0.04 2.40 2.11 3ivdA1 GLN 140 HG3 -0.05 -0.01 -0.58 -0.04 2.39 1.71 3ivdA1 GLN 140 HE21 0.01 -0.00 0.01 -0.04 6.97 6.94 3ivdA1 GLN 140 HE22 -0.02 -0.02 -0.06 -0.04 7.69 7.56 3ivdA1 ASN 141 H 0.01 0.08 0.13 -0.55 8.53 8.21 3ivdA1 ASN 141 HA 0.01 -0.02 0.31 -0.75 4.76 4.30 3ivdA1 ASN 141 HB2 0.03 0.14 -0.06 -0.04 2.88 2.95 3ivdA1 ASN 141 HB3 0.02 -0.02 0.19 -0.04 2.79 2.94 3ivdA1 ASN 141 HD21 0.01 -0.00 0.01 -0.04 7.03 7.00 3ivdA1 ASN 141 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 3ivdA1 SER 142 H 0.03 0.34 -0.15 -0.55 8.46 8.13 3ivdA1 SER 142 HA 0.03 0.09 0.68 -0.75 4.49 4.53 3ivdA1 SER 142 HB2 0.07 0.16 -0.26 -0.04 3.95 3.87 3ivdA1 SER 142 HB3 0.15 0.20 -0.15 -0.04 3.93 4.09 3ivdA1 SER 143 H 0.04 0.15 0.11 -0.55 8.46 8.21 3ivdA1 SER 143 HA -0.04 0.21 0.85 -0.75 4.49 4.75 3ivdA1 SER 143 HB2 0.06 0.02 0.13 -0.04 3.95 4.12 3ivdA1 SER 143 HB3 0.02 -0.00 0.05 -0.04 3.93 3.95 3ivdA1 LYS 144 H 0.14 0.02 -0.27 -0.55 8.42 7.76 3ivdA1 LYS 144 HA 0.13 0.07 0.26 -0.75 4.32 4.03 3ivdA1 LYS 144 HB2 0.04 -0.03 0.05 -0.04 1.87 1.90 3ivdA1 LYS 144 HB3 0.14 -0.03 0.07 -0.04 1.79 1.93 3ivdA1 LYS 144 HG2 0.19 0.24 -0.24 -0.04 1.46 1.61 3ivdA1 LYS 144 HG3 0.03 -0.01 0.01 -0.04 1.46 1.45 3ivdA1 LYS 144 HD2 -0.15 -0.04 -0.01 -0.04 1.69 1.45 3ivdA1 LYS 144 HD3 -0.51 -0.04 -0.05 -0.04 1.68 1.04 3ivdA1 LYS 144 HE2 -0.22 -0.04 -0.03 -0.04 2.99 2.66 3ivdA1 LYS 144 HE3 -0.07 0.09 -0.04 -0.04 2.99 2.92 3ivdA1 SER 145 H 0.09 0.11 0.18 -0.55 8.46 8.29 3ivdA1 SER 145 HA -0.27 0.00 0.75 -0.75 4.49 4.22 3ivdA1 SER 145 HB2 -0.31 0.00 0.12 -0.04 3.95 3.71 3ivdA1 SER 145 HB3 -0.30 -0.02 0.07 -0.04 3.93 3.64 3ivdA1 PHE 146 H -0.20 0.69 0.28 -0.55 8.34 8.56 3ivdA1 PHE 146 HA -0.21 0.08 0.44 -0.75 4.62 4.17 3ivdA1 PHE 146 HB2 -0.48 -0.04 -0.22 -0.04 3.15 2.36 3ivdA1 PHE 146 HB3 -0.21 -0.06 0.01 -0.04 3.06 2.77 3ivdA1 PHE 146 HD2 -0.28 -0.02 -0.14 -0.04 7.28 6.80 3ivdA1 PHE 146 HE2 0.16 -0.02 -0.14 -0.04 7.38 7.34 3ivdA1 PHE 146 HZ 0.31 0.05 -0.02 -0.04 7.32 7.62 3ivdA1 TRP 147 H 0.12 0.06 0.01 -0.55 7.97 7.62 3ivdA1 TRP 147 HA -0.33 0.20 0.72 -0.75 4.62 4.46 3ivdA1 TRP 147 HB2 -0.00 -0.08 -0.03 -0.04 3.23 3.07 3ivdA1 TRP 147 HB3 -0.11 0.19 0.03 -0.04 3.23 3.30 3ivdA1 TRP 147 HD1 -0.10 0.13 0.05 -0.04 7.22 7.25 3ivdA1 TRP 147 HE1 -0.08 0.54 0.08 -0.04 10.20 10.70 3ivdA1 TRP 147 HE3 -0.35 0.00 -0.07 -0.04 7.59 7.13 3ivdA1 TRP 147 HZ2 -0.10 0.08 -0.02 -0.04 7.44 7.35 3ivdA1 TRP 147 HZ3 -0.12 0.02 -0.05 -0.04 7.13 6.94 3ivdA1 TRP 147 HH2 -0.09 0.08 -0.35 -0.04 7.19 6.79 3ivdA1 ASP 148 H -1.44 0.16 0.12 -0.55 8.40 6.70 3ivdA1 ASP 148 HA -0.27 0.18 0.44 -0.75 4.63 4.23 3ivdA1 ASP 148 HB2 -0.31 0.00 0.12 -0.04 2.71 2.48 3ivdA1 ASP 148 HB3 -0.45 0.01 0.02 -0.04 2.70 2.24 3ivdA1 LYS 149 H -0.12 0.08 -0.22 -0.55 8.42 7.61 3ivdA1 LYS 149 HA -0.18 0.23 0.87 -0.75 4.32 4.49 3ivdA1 LYS 149 HB2 -0.15 -0.03 -0.09 -0.04 1.87 1.56 3ivdA1 LYS 149 HB3 0.18 0.11 0.24 -0.04 1.79 2.29 3ivdA1 LYS 149 HG2 -0.04 -0.04 -0.22 -0.04 1.46 1.12 3ivdA1 LYS 149 HG3 -0.11 0.05 0.05 -0.04 1.46 1.41 3ivdA1 LYS 149 HD2 0.13 0.12 -0.06 -0.04 1.69 1.84 3ivdA1 LYS 149 HD3 0.04 -0.04 -0.13 -0.04 1.68 1.50 3ivdA1 LYS 149 HE2 -0.05 0.01 0.00 -0.04 2.99 2.92 3ivdA1 LYS 149 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 3ivdA1 PRO 150 HA -0.13 -0.02 0.06 -0.51 4.44 3.85 3ivdA1 PRO 150 HB2 -0.96 0.01 0.02 -0.04 2.28 1.30 3ivdA1 PRO 150 HB3 -0.23 0.04 0.14 -0.04 2.02 1.92 3ivdA1 PRO 150 HG2 -0.82 0.03 0.12 -0.04 2.03 1.31 3ivdA1 PRO 150 HG3 -0.23 0.06 0.09 -0.04 2.03 1.91 3ivdA1 PRO 150 HD2 -0.32 0.19 0.33 -0.04 3.68 3.84 3ivdA1 PRO 150 HD3 -0.18 0.20 0.03 -0.04 3.65 3.66 3ivdA1 TYR 151 H -0.52 0.33 0.07 -0.55 8.29 7.62 3ivdA1 TYR 151 HA -0.09 0.18 0.63 -0.75 4.56 4.52 3ivdA1 TYR 151 HB2 -0.08 0.04 -0.03 -0.04 3.06 2.95 3ivdA1 TYR 151 HB3 -0.20 -0.05 -0.08 -0.04 2.98 2.61 3ivdA1 TYR 151 HD2 -0.40 -0.02 -0.31 -0.04 7.15 6.37 3ivdA1 TYR 151 HE2 0.06 0.01 -0.10 -0.04 6.85 6.77 3ivdA1 THR 152 H 0.16 0.49 0.32 -0.55 8.28 8.70 3ivdA1 THR 152 HA 0.08 0.13 0.59 -0.75 4.39 4.44 3ivdA1 THR 152 HB 0.04 0.05 -0.29 -0.04 4.32 4.08 3ivdA1 THR 152 HG23 0.10 0.01 -0.19 -0.04 1.22 1.10 3ivdA1 ILE 153 H 0.10 0.21 0.15 -0.55 8.25 8.17 3ivdA1 ILE 153 HA 0.10 0.29 1.10 -0.75 4.18 4.92 3ivdA1 ILE 153 HB 0.10 -0.01 0.12 -0.04 1.89 2.05 3ivdA1 ILE 153 HG12 0.09 0.01 -0.19 -0.04 1.49 1.35 3ivdA1 ILE 153 HG13 0.17 -0.10 -0.26 -0.04 1.21 0.98 3ivdA1 ILE 153 HG23 0.09 -0.00 -0.25 -0.04 0.93 0.73 3ivdA1 ILE 153 HD13 0.09 0.04 -0.10 -0.04 0.88 0.86 3ivdA1 ILE 154 H 0.19 0.77 0.30 -0.55 8.25 8.96 3ivdA1 ILE 154 HA 0.20 0.16 1.07 -0.75 4.18 4.86 3ivdA1 ILE 154 HB 0.53 -0.04 0.12 -0.04 1.89 2.46 3ivdA1 ILE 154 HG12 0.19 0.06 -0.03 -0.04 1.49 1.67 3ivdA1 ILE 154 HG13 0.20 -0.15 -0.50 -0.04 1.21 0.72 3ivdA1 ILE 154 HG23 0.31 0.00 -0.09 -0.04 0.93 1.11 3ivdA1 ILE 154 HD13 0.31 -0.03 -0.04 -0.04 0.88 1.08 3ivdA1 GLU 155 H 0.16 0.22 0.15 -0.55 8.60 8.59 3ivdA1 GLU 155 HA 0.32 0.35 0.87 -0.75 4.29 5.07 3ivdA1 GLU 155 HB2 0.13 -0.01 -0.11 -0.04 2.09 2.06 3ivdA1 GLU 155 HB3 0.10 0.01 0.05 -0.04 1.99 2.11 3ivdA1 GLU 155 HG2 0.09 -0.11 -0.40 -0.04 2.34 1.88 3ivdA1 GLU 155 HG3 0.14 0.02 -0.52 -0.04 2.34 1.93 3ivdA1 LYS 156 H 0.29 0.65 0.22 -0.55 8.42 9.03 3ivdA1 LYS 156 HA -0.09 0.10 0.75 -0.75 4.32 4.33 3ivdA1 LYS 156 HB2 -0.80 -0.04 0.08 -0.04 1.87 1.06 3ivdA1 LYS 156 HB3 -0.44 0.14 0.03 -0.04 1.79 1.47 3ivdA1 LYS 156 HG2 -0.35 0.08 -0.06 -0.04 1.46 1.09 3ivdA1 LYS 156 HG3 -0.56 -0.07 -0.49 -0.04 1.46 0.30 3ivdA1 LYS 156 HD2 -2.05 -0.13 -0.10 -0.04 1.69 -0.64 3ivdA1 LYS 156 HD3 -0.69 0.15 0.13 -0.04 1.68 1.22 3ivdA1 LYS 156 HE2 -1.11 -0.11 -0.09 -0.04 2.99 1.64 3ivdA1 LYS 156 HE3 -0.84 0.24 0.11 -0.04 2.99 2.45 3ivdA1 ASP 157 H -0.02 0.19 0.10 -0.55 8.40 8.12 3ivdA1 ASP 157 HA 0.02 0.04 0.34 -0.75 4.63 4.27 3ivdA1 ASP 157 HB2 -0.03 -0.03 -0.24 -0.04 2.71 2.37 3ivdA1 ASP 157 HB3 0.05 0.15 0.02 -0.04 2.70 2.89 3ivdA1 GLY 158 H 0.06 0.05 -0.23 -0.55 8.43 7.76 3ivdA1 GLY 158 HA2 0.08 -0.01 0.22 -0.51 4.01 3.79 3ivdA1 GLY 158 HA3 0.09 0.11 0.37 -0.51 4.01 4.07 3ivdA1 VAL 159 H 0.16 0.42 -0.56 -0.55 8.24 7.72 3ivdA1 VAL 159 HA 0.08 0.13 0.91 -0.75 4.13 4.50 3ivdA1 VAL 159 HB 0.38 0.12 0.11 -0.04 2.12 2.68 3ivdA1 VAL 159 HG13 -0.29 -0.02 -0.20 -0.04 0.97 0.42 3ivdA1 VAL 159 HG23 0.14 0.04 -0.11 -0.04 0.95 0.98 3ivdA1 LYS 160 H 0.04 0.18 0.13 -0.55 8.42 8.21 3ivdA1 LYS 160 HA 0.17 0.17 0.68 -0.75 4.32 4.58 3ivdA1 LYS 160 HB2 0.05 -0.19 0.21 -0.04 1.87 1.89 3ivdA1 LYS 160 HB3 0.07 0.09 -0.06 -0.04 1.79 1.85 3ivdA1 LYS 160 HG2 0.10 -0.04 -0.22 -0.04 1.46 1.26 3ivdA1 LYS 160 HG3 0.08 0.04 -0.12 -0.04 1.46 1.42 3ivdA1 LYS 160 HD2 0.06 0.16 -0.00 -0.04 1.69 1.87 3ivdA1 LYS 160 HD3 0.07 0.02 -0.02 -0.04 1.68 1.70 3ivdA1 LYS 160 HE2 0.06 0.00 -0.03 -0.04 2.99 2.98 3ivdA1 LYS 160 HE3 0.07 -0.07 -0.09 -0.04 2.99 2.86 3ivdA1 ILE 161 H 0.13 0.66 0.19 -0.55 8.25 8.68 3ivdA1 ILE 161 HA -0.18 0.20 1.14 -0.75 4.18 4.58 3ivdA1 ILE 161 HB -0.32 0.04 0.11 -0.04 1.89 1.68 3ivdA1 ILE 161 HG12 -0.62 -0.02 -0.30 -0.04 1.49 0.51 3ivdA1 ILE 161 HG13 -0.98 0.10 -0.17 -0.04 1.21 0.12 3ivdA1 ILE 161 HG23 -0.28 -0.01 -0.26 -0.04 0.93 0.34 3ivdA1 ILE 161 HD13 -1.68 -0.01 -0.17 -0.04 0.88 -1.02 3ivdA1 GLY 162 H -0.09 0.63 0.35 -0.55 8.43 8.77 3ivdA1 GLY 162 HA2 0.02 0.26 0.98 -0.51 4.01 4.76 3ivdA1 GLY 162 HA3 -0.05 0.00 0.34 -0.51 4.01 3.79 3ivdA1 VAL 163 H 0.01 0.68 0.35 -0.55 8.24 8.73 3ivdA1 VAL 163 HA -0.20 0.27 1.00 -0.75 4.13 4.44 3ivdA1 VAL 163 HB -0.08 -0.03 0.04 -0.04 2.12 2.01 3ivdA1 VAL 163 HG13 -0.49 -0.01 -0.23 -0.04 0.97 0.20 3ivdA1 VAL 163 HG23 -0.19 0.03 -0.26 -0.04 0.95 0.48 3ivdA1 ILE 164 H -0.09 0.62 0.39 -0.55 8.25 8.61 3ivdA1 ILE 164 HA 0.04 0.22 0.91 -0.75 4.18 4.59 3ivdA1 ILE 164 HB 0.02 -0.07 0.11 -0.04 1.89 1.91 3ivdA1 ILE 164 HG12 -0.02 0.03 -0.17 -0.04 1.49 1.29 3ivdA1 ILE 164 HG13 -0.05 -0.05 -0.29 -0.04 1.21 0.78 3ivdA1 ILE 164 HG23 0.18 0.00 -0.15 -0.04 0.93 0.92 3ivdA1 ILE 164 HD13 0.02 0.01 -0.23 -0.04 0.88 0.64 3ivdA1 GLY 165 H 0.01 0.54 0.22 -0.55 8.43 8.65 3ivdA1 GLY 165 HA2 -0.01 0.29 1.09 -0.51 4.01 4.86 3ivdA1 GLY 165 HA3 -0.01 0.20 0.16 -0.51 4.01 3.85 3ivdA1 LEU 166 H 0.03 0.67 0.40 -0.55 8.37 8.93 3ivdA1 LEU 166 HA 0.07 -0.00 0.85 -0.75 4.35 4.52 3ivdA1 LEU 166 HB2 0.08 -0.03 -0.09 -0.04 1.64 1.55 3ivdA1 LEU 166 HB3 0.12 -0.02 -0.04 -0.04 1.64 1.65 3ivdA1 LEU 166 HG 0.15 -0.02 -0.66 -0.04 1.64 1.07 3ivdA1 LEU 166 HD13 0.15 0.02 -0.14 -0.04 0.93 0.92 3ivdA1 LEU 166 HD23 0.30 0.01 -0.08 -0.04 0.89 1.07 3ivdA1 HIS 167 H 0.11 0.18 0.16 -0.55 8.41 8.32 3ivdA1 HIS 167 HA 0.09 0.21 1.09 -0.75 4.63 5.27 3ivdA1 HIS 167 HB2 0.04 0.02 0.01 -0.04 3.26 3.28 3ivdA1 HIS 167 HB3 -0.01 -0.04 0.02 -0.04 3.20 3.12 3ivdA1 HIS 167 HD2 0.05 0.21 0.02 -0.04 6.97 7.20 3ivdA1 HIS 167 HE1 -0.05 -0.02 -0.43 -0.04 7.75 7.21 3ivdA1 GLY 168 H -0.09 0.78 0.29 -0.55 8.43 8.86 3ivdA1 GLY 168 HA2 0.11 -0.01 0.47 -0.51 4.01 4.07 3ivdA1 GLY 168 HA3 0.08 -0.07 0.40 -0.51 4.01 3.92 3ivdA1 VAL 169 H 0.13 0.07 0.18 -0.55 8.24 8.07 3ivdA1 VAL 169 HA 0.08 0.14 0.39 -0.75 4.13 3.98 3ivdA1 VAL 169 HB 0.11 -0.09 0.13 -0.04 2.12 2.22 3ivdA1 VAL 169 HG13 0.06 0.05 -0.11 -0.04 0.97 0.93 3ivdA1 VAL 169 HG23 0.07 0.00 -0.30 -0.04 0.95 0.68 3ivdA1 PHE 170 H 0.24 0.04 -0.01 -0.55 8.34 8.05 3ivdA1 PHE 170 HA 0.06 0.16 0.40 -0.75 4.62 4.49 3ivdA1 PHE 170 HB2 0.04 0.05 0.10 -0.04 3.15 3.29 3ivdA1 PHE 170 HB3 0.05 -0.12 0.11 -0.04 3.06 3.05 3ivdA1 PHE 170 HD2 0.05 -0.03 -0.06 -0.04 7.28 7.20 3ivdA1 PHE 170 HE2 0.06 0.08 -0.06 -0.04 7.38 7.43 3ivdA1 PHE 170 HZ 0.06 0.09 -0.07 -0.04 7.32 7.35 3ivdA1 ALA 171 H 0.19 -0.06 -0.20 -0.55 8.40 7.78 3ivdA1 ALA 171 HA -0.15 0.17 0.36 -0.75 4.34 3.97 3ivdA1 ALA 171 HB3 -0.21 0.02 0.03 -0.04 1.41 1.22 3ivdA1 PHE 172 H 0.24 0.40 -0.35 -0.55 8.34 8.07 3ivdA1 PHE 172 HA -0.26 -0.03 0.40 -0.75 4.62 3.98 3ivdA1 PHE 172 HB2 -0.24 0.05 0.05 -0.04 3.15 2.98 3ivdA1 PHE 172 HB3 -0.16 0.07 0.17 -0.04 3.06 3.10 3ivdA1 PHE 172 HD2 -0.71 0.02 -0.15 -0.04 7.28 6.40 3ivdA1 PHE 172 HE2 -0.88 0.10 -0.12 -0.04 7.38 6.43 3ivdA1 PHE 172 HZ -0.94 0.04 -0.15 -0.04 7.32 6.22 3ivdA1 ASN 173 H 0.05 0.58 -0.00 -0.55 8.53 8.61 3ivdA1 ASN 173 HA -0.05 0.09 0.45 -0.75 4.76 4.50 3ivdA1 ASN 173 HB2 -0.07 0.02 0.14 -0.04 2.88 2.93 3ivdA1 ASN 173 HB3 -0.05 0.01 0.05 -0.04 2.79 2.76 3ivdA1 ASN 173 HD21 0.04 -0.04 0.03 -0.04 7.03 7.01 3ivdA1 ASN 173 HD22 0.05 -0.05 -0.03 -0.04 7.74 7.66 3ivdA1 ASP 174 H -0.29 0.44 -0.25 -0.55 8.40 7.74 3ivdA1 ASP 174 HA -0.20 -0.02 0.39 -0.75 4.63 4.05 3ivdA1 ASP 174 HB2 -1.00 0.16 0.05 -0.04 2.71 1.89 3ivdA1 ASP 174 HB3 -0.23 0.02 0.05 -0.04 2.70 2.50 3ivdA1 THR 175 H -0.11 0.39 -0.16 -0.55 8.28 7.85 3ivdA1 THR 175 HA 0.20 0.19 0.91 -0.75 4.39 4.93 3ivdA1 THR 175 HB 0.03 -0.05 0.05 -0.04 4.32 4.30 3ivdA1 THR 175 HG23 0.20 -0.01 -0.14 -0.04 1.22 1.23 3ivdA1 VAL 176 H -0.28 0.49 0.01 -0.55 8.24 7.91 3ivdA1 VAL 176 HA -0.22 0.05 0.80 -0.75 4.13 4.00 3ivdA1 VAL 176 HB -0.88 0.15 0.08 -0.04 2.12 1.42 3ivdA1 VAL 176 HG13 -0.49 0.02 -0.20 -0.04 0.97 0.26 3ivdA1 VAL 176 HG23 -1.12 -0.02 0.02 -0.04 0.95 -0.21 3ivdA1 SER 177 H -0.01 0.12 0.00 -0.55 8.46 8.02 3ivdA1 SER 177 HA 0.22 0.08 0.37 -0.75 4.49 4.41 3ivdA1 SER 177 HB2 0.11 0.07 0.06 -0.04 3.95 4.16 3ivdA1 SER 177 HB3 0.05 -0.04 0.00 -0.04 3.93 3.90 3ivdA1 ALA 178 H -0.06 0.20 0.14 -0.55 8.40 8.13 3ivdA1 ALA 178 HA -0.04 0.14 0.26 -0.75 4.34 3.95 3ivdA1 ALA 178 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 3ivdA1 ALA 179 H 0.02 0.07 -0.25 -0.55 8.40 7.69 3ivdA1 ALA 179 HA 0.04 0.10 0.33 -0.75 4.34 4.07 3ivdA1 ALA 179 HB3 0.03 0.01 0.03 -0.04 1.41 1.45 3ivdA1 THR 180 H 0.04 0.41 -0.48 -0.55 8.28 7.70 3ivdA1 THR 180 HA 0.07 0.12 0.86 -0.75 4.39 4.69 3ivdA1 THR 180 HB 0.13 -0.00 0.21 -0.04 4.32 4.62 3ivdA1 THR 180 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.08 3ivdA1 ARG 181 H 0.09 0.43 -0.26 -0.55 8.46 8.17 3ivdA1 ARG 181 HA 0.37 0.13 0.75 -0.75 4.34 4.83 3ivdA1 ARG 181 HB2 0.05 -0.01 0.08 -0.04 1.90 1.98 3ivdA1 ARG 181 HB3 -0.22 -0.03 -0.14 -0.04 1.80 1.37 3ivdA1 ARG 181 HG2 -0.29 -0.02 -0.15 -0.04 1.67 1.17 3ivdA1 ARG 181 HG3 -0.11 0.18 -0.26 -0.04 1.67 1.44 3ivdA1 ARG 181 HD2 -0.03 0.00 -0.07 -0.04 3.22 3.09 3ivdA1 ARG 181 HD3 0.03 0.08 -0.27 -0.04 3.22 3.02 3ivdA1 VAL 182 H 0.26 0.12 -0.14 -0.55 8.24 7.94 3ivdA1 VAL 182 HA 0.13 0.05 0.54 -0.75 4.13 4.10 3ivdA1 VAL 182 HB 0.25 -0.02 0.13 -0.04 2.12 2.43 3ivdA1 VAL 182 HG13 0.14 -0.00 -0.07 -0.04 0.97 1.01 3ivdA1 VAL 182 HG23 0.09 0.01 0.07 -0.04 0.95 1.08 3ivdA1 GLY 183 H 0.09 0.20 0.30 -0.55 8.43 8.46 3ivdA1 GLY 183 HA2 0.08 -0.01 0.35 -0.51 4.01 3.92 3ivdA1 GLY 183 HA3 0.17 0.11 0.37 -0.51 4.01 4.15 3ivdA1 ILE 184 H -0.08 0.49 -0.18 -0.55 8.25 7.93 3ivdA1 ILE 184 HA -0.33 0.22 0.97 -0.75 4.18 4.29 3ivdA1 ILE 184 HB -0.68 -0.06 0.00 -0.04 1.89 1.12 3ivdA1 ILE 184 HG12 -0.38 -0.01 -0.20 -0.04 1.49 0.85 3ivdA1 ILE 184 HG13 -0.22 0.04 -0.19 -0.04 1.21 0.79 3ivdA1 ILE 184 HG23 -1.24 0.00 -0.24 -0.04 0.93 -0.59 3ivdA1 ILE 184 HD13 -0.66 -0.02 -0.09 -0.04 0.88 0.07 3ivdA1 GLU 185 H -0.39 0.50 0.29 -0.55 8.60 8.45 3ivdA1 GLU 185 HA -0.41 0.09 0.66 -0.75 4.29 3.88 3ivdA1 GLU 185 HB2 -0.13 0.03 0.06 -0.04 2.09 2.01 3ivdA1 GLU 185 HB3 -0.10 0.09 -0.25 -0.04 1.99 1.68 3ivdA1 GLU 185 HG2 -0.09 0.06 -0.22 -0.04 2.34 2.05 3ivdA1 GLU 185 HG3 -0.08 0.01 -0.40 -0.04 2.34 1.84 3ivdA1 ALA 186 H -0.77 0.12 0.17 -0.55 8.40 7.37 3ivdA1 ALA 186 HA -0.39 0.23 0.82 -0.75 4.34 4.24 3ivdA1 ALA 186 HB3 -0.38 -0.00 0.01 -0.04 1.41 1.00 3ivdA1 ARG 187 H 0.02 0.55 0.33 -0.55 8.46 8.81 3ivdA1 ARG 187 HA 0.07 0.14 0.95 -0.75 4.34 4.75 3ivdA1 ARG 187 HB2 0.26 0.07 0.04 -0.04 1.90 2.23 3ivdA1 ARG 187 HB3 0.24 -0.05 0.04 -0.04 1.80 1.99 3ivdA1 ARG 187 HG2 0.02 0.04 -0.16 -0.04 1.67 1.53 3ivdA1 ARG 187 HG3 0.14 0.06 -0.32 -0.04 1.67 1.50 3ivdA1 ARG 187 HD2 -0.43 0.03 -0.08 -0.04 3.22 2.69 3ivdA1 ARG 187 HD3 -0.04 -0.05 -0.04 -0.04 3.22 3.05 3ivdA1 ASP 188 H 0.13 0.19 0.14 -0.55 8.40 8.31 3ivdA1 ASP 188 HA 0.11 -0.08 0.40 -0.75 4.63 4.31 3ivdA1 ASP 188 HB2 0.06 0.11 0.18 -0.04 2.71 3.01 3ivdA1 ASP 188 HB3 0.07 0.07 0.15 -0.04 2.70 2.95 3ivdA1 GLU 189 H 0.13 0.01 0.14 -0.55 8.60 8.33 3ivdA1 GLU 189 HA 0.24 0.20 0.35 -0.75 4.29 4.33 3ivdA1 GLU 189 HB2 0.11 0.03 -0.06 -0.04 2.09 2.14 3ivdA1 GLU 189 HB3 0.12 0.11 0.02 -0.04 1.99 2.20 3ivdA1 GLU 189 HG2 0.07 0.06 -0.06 -0.04 2.34 2.38 3ivdA1 GLU 189 HG3 0.07 0.03 -0.10 -0.04 2.34 2.30 3ivdA1 ILE 190 H 0.06 0.01 -0.22 -0.55 8.25 7.55 3ivdA1 ILE 190 HA 0.03 0.12 0.27 -0.75 4.18 3.85 3ivdA1 ILE 190 HB -0.01 -0.04 0.03 -0.04 1.89 1.84 3ivdA1 ILE 190 HG12 0.03 -0.17 0.03 -0.04 1.49 1.34 3ivdA1 ILE 190 HG13 0.01 0.10 -0.02 -0.04 1.21 1.26 3ivdA1 ILE 190 HG23 -0.02 0.05 -0.11 -0.04 0.93 0.81 3ivdA1 ILE 190 HD13 0.02 0.02 -0.10 -0.04 0.88 0.79 3ivdA1 LYS 191 H -0.03 0.02 -0.15 -0.55 8.42 7.71 3ivdA1 LYS 191 HA -0.19 0.10 0.46 -0.75 4.32 3.94 3ivdA1 LYS 191 HB2 -0.19 -0.02 0.10 -0.04 1.87 1.71 3ivdA1 LYS 191 HB3 -0.24 0.09 0.12 -0.04 1.79 1.72 3ivdA1 LYS 191 HG2 -0.92 0.04 -0.34 -0.04 1.46 0.20 3ivdA1 LYS 191 HG3 -0.41 0.01 0.01 -0.04 1.46 1.02 3ivdA1 LYS 191 HD2 -0.30 -0.01 -0.01 -0.04 1.69 1.33 3ivdA1 LYS 191 HD3 -0.44 -0.02 -0.03 -0.04 1.68 1.15 3ivdA1 LYS 191 HE2 -1.49 0.02 -0.08 -0.04 2.99 1.40 3ivdA1 LYS 191 HE3 -0.56 0.01 -0.04 -0.04 2.99 2.36 3ivdA1 TRP 192 H 0.08 0.39 -0.17 -0.55 7.97 7.72 3ivdA1 TRP 192 HA -0.28 0.08 0.47 -0.75 4.62 4.13 3ivdA1 TRP 192 HB2 0.04 -0.00 0.08 -0.04 3.23 3.30 3ivdA1 TRP 192 HB3 -0.07 0.05 0.01 -0.04 3.23 3.18 3ivdA1 TRP 192 HD1 0.06 0.26 -0.16 -0.04 7.22 7.33 3ivdA1 TRP 192 HE1 -0.04 -0.08 -0.10 -0.04 10.20 9.94 3ivdA1 TRP 192 HE3 -0.52 -0.03 0.06 -0.04 7.59 7.05 3ivdA1 TRP 192 HZ2 -0.28 -0.01 -0.04 -0.04 7.44 7.06 3ivdA1 TRP 192 HZ3 0.09 0.01 0.00 -0.04 7.13 7.18 3ivdA1 TRP 192 HH2 0.02 0.01 -0.02 -0.04 7.19 7.17 3ivdA1 LEU 193 H 0.13 0.58 -0.10 -0.55 8.37 8.43 3ivdA1 LEU 193 HA 0.18 0.00 0.37 -0.75 4.35 4.15 3ivdA1 LEU 193 HB2 0.10 -0.02 0.04 -0.04 1.64 1.72 3ivdA1 LEU 193 HB3 0.04 0.09 0.12 -0.04 1.64 1.86 3ivdA1 LEU 193 HG 0.03 0.04 -0.31 -0.04 1.64 1.35 3ivdA1 LEU 193 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 3ivdA1 LEU 193 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.69 3ivdA1 GLN 194 H -0.05 0.52 -0.17 -0.55 8.47 8.23 3ivdA1 GLN 194 HA -0.03 0.04 0.40 -0.75 4.36 4.01 3ivdA1 GLN 194 HB2 -0.05 0.05 0.13 -0.04 2.15 2.24 3ivdA1 GLN 194 HB3 -0.10 0.06 0.10 -0.04 2.02 2.03 3ivdA1 GLN 194 HG2 -0.06 0.01 0.02 -0.04 2.40 2.32 3ivdA1 GLN 194 HG3 -0.06 -0.01 -0.05 -0.04 2.39 2.22 3ivdA1 GLN 194 HE21 -0.02 0.42 0.17 -0.04 6.97 7.49 3ivdA1 GLN 194 HE22 -0.03 -0.07 0.10 -0.04 7.69 7.65 3ivdA1 ARG 195 H -0.19 0.42 -0.19 -0.55 8.46 7.94 3ivdA1 ARG 195 HA -0.12 0.02 0.46 -0.75 4.34 3.94 3ivdA1 ARG 195 HB2 -0.41 0.09 0.16 -0.04 1.90 1.69 3ivdA1 ARG 195 HB3 -0.44 0.11 0.15 -0.04 1.80 1.58 3ivdA1 ARG 195 HG2 -0.11 -0.00 -0.04 -0.04 1.67 1.48 3ivdA1 ARG 195 HG3 -0.05 -0.02 -0.03 -0.04 1.67 1.52 3ivdA1 ARG 195 HD2 -0.12 -0.01 0.01 -0.04 3.22 3.06 3ivdA1 ARG 195 HD3 -0.29 0.00 0.03 -0.04 3.22 2.91 3ivdA1 TYR 196 H -0.11 0.58 -0.15 -0.55 8.29 8.06 3ivdA1 TYR 196 HA 0.00 0.05 0.41 -0.75 4.56 4.27 3ivdA1 TYR 196 HB2 0.06 0.04 0.04 -0.04 3.06 3.15 3ivdA1 TYR 196 HB3 -0.12 -0.04 -0.06 -0.04 2.98 2.71 3ivdA1 TYR 196 HD2 0.29 -0.03 -0.11 -0.04 7.15 7.25 3ivdA1 TYR 196 HE2 0.30 -0.02 -0.01 -0.04 6.85 7.07 3ivdA1 ILE 197 H 0.04 0.63 -0.11 -0.55 8.25 8.27 3ivdA1 ILE 197 HA -0.04 -0.02 0.40 -0.75 4.18 3.77 3ivdA1 ILE 197 HB -0.01 0.08 0.16 -0.04 1.89 2.08 3ivdA1 ILE 197 HG12 -0.01 -0.05 -0.15 -0.04 1.49 1.24 3ivdA1 ILE 197 HG13 0.02 0.14 -0.02 -0.04 1.21 1.31 3ivdA1 ILE 197 HG23 -0.02 0.07 -0.15 -0.04 0.93 0.79 3ivdA1 ILE 197 HD13 -0.00 -0.03 -0.31 -0.04 0.88 0.50 3ivdA1 ASP 198 H -0.02 0.58 -0.22 -0.55 8.40 8.19 3ivdA1 ASP 198 HA -0.02 -0.00 0.35 -0.75 4.63 4.19 3ivdA1 ASP 198 HB2 -0.03 0.10 0.16 -0.04 2.71 2.90 3ivdA1 ASP 198 HB3 -0.02 -0.06 0.05 -0.04 2.70 2.63 3ivdA1 GLU 199 H 0.01 0.44 -0.18 -0.55 8.60 8.32 3ivdA1 GLU 199 HA 0.03 0.05 0.51 -0.75 4.29 4.13 3ivdA1 GLU 199 HB2 0.06 0.04 0.09 -0.04 2.09 2.24 3ivdA1 GLU 199 HB3 0.14 -0.06 0.02 -0.04 1.99 2.05 3ivdA1 GLU 199 HG2 0.11 -0.05 0.02 -0.04 2.34 2.39 3ivdA1 GLU 199 HG3 0.12 0.25 0.05 -0.04 2.34 2.72 3ivdA1 LEU 200 H -0.10 0.41 -0.38 -0.55 8.37 7.76 3ivdA1 LEU 200 HA -0.08 0.08 0.54 -0.75 4.35 4.14 3ivdA1 LEU 200 HB2 -0.14 0.15 0.06 -0.04 1.64 1.67 3ivdA1 LEU 200 HB3 -0.10 -0.14 -0.01 -0.04 1.64 1.34 3ivdA1 LEU 200 HG -0.67 0.05 -0.13 -0.04 1.64 0.84 3ivdA1 LEU 200 HD13 -0.29 -0.03 -0.19 -0.04 0.93 0.39 3ivdA1 LEU 200 HD23 -0.10 -0.02 -0.13 -0.04 0.89 0.60 3ivdA1 LYS 201 H -0.03 0.29 -0.31 -0.55 8.42 7.81 3ivdA1 LYS 201 HA -0.04 -0.05 0.36 -0.75 4.32 3.84 3ivdA1 LYS 201 HB2 -0.03 0.07 0.12 -0.04 1.87 2.00 3ivdA1 LYS 201 HB3 -0.02 0.10 0.14 -0.04 1.79 1.97 3ivdA1 LYS 201 HG2 -0.03 -0.01 -0.11 -0.04 1.46 1.28 3ivdA1 LYS 201 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.40 3ivdA1 LYS 201 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 3ivdA1 LYS 201 HD3 -0.02 0.02 0.01 -0.04 1.68 1.66 3ivdA1 LYS 201 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 3ivdA1 LYS 201 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.90 3ivdA1 GLY 202 H -0.03 0.14 0.22 -0.55 8.43 8.21 3ivdA1 GLY 202 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.84 3ivdA1 GLY 202 HA3 -0.00 0.12 0.59 -0.51 4.01 4.20 3ivdA1 LYS 203 H -0.00 0.59 -0.19 -0.55 8.42 8.26 3ivdA1 LYS 203 HA 0.03 0.16 0.89 -0.75 4.32 4.65 3ivdA1 LYS 203 HB2 0.01 0.06 -0.01 -0.04 1.87 1.89 3ivdA1 LYS 203 HB3 0.04 -0.10 0.06 -0.04 1.79 1.74 3ivdA1 LYS 203 HG2 0.03 -0.02 -0.23 -0.04 1.46 1.19 3ivdA1 LYS 203 HG3 0.02 0.19 -0.28 -0.04 1.46 1.34 3ivdA1 LYS 203 HD2 0.06 0.03 -0.02 -0.04 1.69 1.72 3ivdA1 LYS 203 HD3 0.06 -0.10 -0.02 -0.04 1.68 1.58 3ivdA1 LYS 203 HE2 0.06 -0.10 -0.01 -0.04 2.99 2.89 3ivdA1 LYS 203 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.91 3ivdA1 VAL 204 H 0.00 0.16 0.10 -0.55 8.24 7.95 3ivdA1 VAL 204 HA 0.03 0.14 0.86 -0.75 4.13 4.41 3ivdA1 VAL 204 HB -0.03 0.04 0.01 -0.04 2.12 2.10 3ivdA1 VAL 204 HG13 0.01 -0.01 -0.32 -0.04 0.97 0.60 3ivdA1 VAL 204 HG23 -0.03 0.03 -0.22 -0.04 0.95 0.68 3ivdA1 ASP 205 H 0.00 0.39 0.30 -0.55 8.40 8.55 3ivdA1 ASP 205 HA 0.23 0.12 0.67 -0.75 4.63 4.90 3ivdA1 ASP 205 HB2 -0.17 0.13 0.16 -0.04 2.71 2.78 3ivdA1 ASP 205 HB3 -0.31 -0.01 -0.00 -0.04 2.70 2.34 3ivdA1 LEU 206 H -0.10 0.38 0.22 -0.55 8.37 8.32 3ivdA1 LEU 206 HA -0.03 0.18 0.80 -0.75 4.35 4.55 3ivdA1 LEU 206 HB2 -0.35 -0.02 -0.05 -0.04 1.64 1.18 3ivdA1 LEU 206 HB3 -0.30 -0.02 -0.15 -0.04 1.64 1.13 3ivdA1 LEU 206 HG -0.38 0.04 -0.35 -0.04 1.64 0.90 3ivdA1 LEU 206 HD13 -0.45 -0.01 -0.17 -0.04 0.93 0.26 3ivdA1 LEU 206 HD23 -0.46 0.01 -0.04 -0.04 0.89 0.37 3ivdA1 THR 207 H -0.09 0.19 0.16 -0.55 8.28 7.99 3ivdA1 THR 207 HA -0.11 0.28 1.09 -0.75 4.39 4.89 3ivdA1 THR 207 HB -0.04 -0.02 0.24 -0.04 4.32 4.46 3ivdA1 THR 207 HG23 -0.06 -0.00 -0.16 -0.04 1.22 0.95 3ivdA1 VAL 208 H -0.16 0.88 0.39 -0.55 8.24 8.80 3ivdA1 VAL 208 HA -0.15 0.16 0.98 -0.75 4.13 4.37 3ivdA1 VAL 208 HB -0.36 0.06 0.05 -0.04 2.12 1.83 3ivdA1 VAL 208 HG13 -0.36 -0.03 -0.26 -0.04 0.97 0.28 3ivdA1 VAL 208 HG23 -0.18 -0.01 -0.23 -0.04 0.95 0.49 3ivdA1 ALA 209 H -0.10 0.69 0.37 -0.55 8.40 8.81 3ivdA1 ALA 209 HA -0.08 0.20 1.05 -0.75 4.34 4.75 3ivdA1 ALA 209 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 3ivdA1 LEU 210 H -0.07 0.91 0.30 -0.55 8.37 8.95 3ivdA1 LEU 210 HA -0.05 0.24 0.90 -0.75 4.35 4.68 3ivdA1 LEU 210 HB2 -0.05 -0.03 0.20 -0.04 1.64 1.72 3ivdA1 LEU 210 HB3 -0.02 -0.09 -0.02 -0.04 1.64 1.47 3ivdA1 LEU 210 HG -0.22 0.07 -0.17 -0.04 1.64 1.28 3ivdA1 LEU 210 HD13 -0.09 0.04 -0.27 -0.04 0.93 0.56 3ivdA1 LEU 210 HD23 -0.19 -0.01 -0.26 -0.04 0.89 0.39 3ivdA1 ILE 211 H -0.01 0.70 0.32 -0.55 8.25 8.71 3ivdA1 ILE 211 HA 0.02 0.28 1.07 -0.75 4.18 4.80 3ivdA1 ILE 211 HB -0.01 -0.01 -0.02 -0.04 1.89 1.82 3ivdA1 ILE 211 HG12 0.03 0.03 -0.38 -0.04 1.49 1.13 3ivdA1 ILE 211 HG13 -0.01 0.03 -0.51 -0.04 1.21 0.69 3ivdA1 ILE 211 HG23 0.01 -0.04 -0.31 -0.04 0.93 0.55 3ivdA1 ILE 211 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.67 3ivdA1 HIS 212 H 0.00 0.68 0.42 -0.55 8.41 8.96 3ivdA1 HIS 212 HA -0.08 0.22 1.01 -0.75 4.63 5.03 3ivdA1 HIS 212 HB2 -0.13 0.09 0.08 -0.04 3.26 3.27 3ivdA1 HIS 212 HB3 -0.66 -0.09 0.31 -0.04 3.20 2.71 3ivdA1 HIS 212 HD2 -0.31 0.02 -0.08 -0.04 6.97 6.55 3ivdA1 HIS 212 HE1 0.10 0.01 -0.24 -0.04 7.75 7.58 3ivdA1 GLU 213 H -0.21 0.65 0.37 -0.55 8.60 8.86 3ivdA1 GLU 213 HA -0.19 0.02 0.83 -0.75 4.29 4.20 3ivdA1 GLU 213 HB2 0.02 -0.09 0.03 -0.04 2.09 2.00 3ivdA1 GLU 213 HB3 -0.04 -0.03 -0.41 -0.04 1.99 1.47 3ivdA1 GLU 213 HG2 -0.03 0.10 -0.24 -0.04 2.34 2.14 3ivdA1 GLU 213 HG3 0.00 -0.00 -0.35 -0.04 2.34 1.95 3ivdA1 GLY 214 H 0.11 0.02 0.16 -0.55 8.43 8.18 3ivdA1 GLY 214 HA2 0.11 -0.06 0.26 -0.51 4.01 3.81 3ivdA1 GLY 214 HA3 0.12 0.18 0.75 -0.51 4.01 4.55 3ivdA1 VAL 215 H 0.12 0.08 0.18 -0.55 8.24 8.07 3ivdA1 VAL 215 HA 0.28 0.14 0.73 -0.75 4.13 4.53 3ivdA1 VAL 215 HB 0.11 0.31 0.14 -0.04 2.12 2.63 3ivdA1 VAL 215 HG13 0.07 -0.05 0.06 -0.04 0.97 1.00 3ivdA1 VAL 215 HG23 0.04 0.00 0.03 -0.04 0.95 0.98 3ivdA1 PRO 216 HA -0.60 0.05 0.39 -0.51 4.44 3.77 3ivdA1 PRO 216 HB2 -0.02 0.16 -0.01 -0.04 2.28 2.38 3ivdA1 PRO 216 HB3 0.01 -0.09 0.06 -0.04 2.02 1.96 3ivdA1 PRO 216 HG2 0.19 0.15 0.08 -0.04 2.03 2.41 3ivdA1 PRO 216 HG3 0.17 -0.03 0.07 -0.04 2.03 2.20 3ivdA1 PRO 216 HD2 0.18 0.25 0.27 -0.04 3.68 4.35 3ivdA1 PRO 216 HD3 0.26 0.02 0.18 -0.04 3.65 4.07 3ivdA1 ALA 217 H -0.42 0.07 0.17 -0.55 8.40 7.67 3ivdA1 ALA 217 HA -0.28 0.16 0.37 -0.75 4.34 3.84 3ivdA1 ALA 217 HB3 -0.87 -0.02 -0.08 -0.04 1.41 0.40 3ivdA1 ARG 218 H -0.32 0.12 0.14 -0.55 8.46 7.85 3ivdA1 ARG 218 HA -1.78 0.05 0.53 -0.75 4.34 2.39 3ivdA1 ARG 218 HB2 -0.48 0.02 0.08 -0.04 1.90 1.48 3ivdA1 ARG 218 HB3 -0.32 0.06 0.10 -0.04 1.80 1.59 3ivdA1 ARG 218 HG2 -0.21 -0.08 0.03 -0.04 1.67 1.37 3ivdA1 ARG 218 HG3 -0.21 -0.10 -0.37 -0.04 1.67 0.95 3ivdA1 ARG 218 HD2 -0.20 -0.09 -0.15 -0.04 3.22 2.74 3ivdA1 ARG 218 HD3 -0.11 0.08 0.07 -0.04 3.22 3.21 3ivdA1 GLN 219 H -0.76 0.14 0.02 -0.55 8.47 7.33 3ivdA1 GLN 219 HA -0.08 0.14 0.77 -0.75 4.36 4.44 3ivdA1 GLN 219 HB2 0.13 -0.04 0.05 -0.04 2.15 2.25 3ivdA1 GLN 219 HB3 0.03 0.25 0.07 -0.04 2.02 2.33 3ivdA1 GLN 219 HG2 -0.11 0.02 -0.22 -0.04 2.40 2.05 3ivdA1 GLN 219 HG3 0.02 0.11 0.02 -0.04 2.39 2.50 3ivdA1 GLN 219 HE21 -0.12 -0.07 -0.05 -0.04 6.97 6.70 3ivdA1 GLN 219 HE22 -0.21 -0.04 -0.17 -0.04 7.69 7.23 3ivdA1 SER 220 H 0.02 0.35 -0.01 -0.55 8.46 8.28 3ivdA1 SER 220 HA 0.07 0.03 0.41 -0.75 4.49 4.24 3ivdA1 SER 220 HB2 0.04 -0.05 -0.28 -0.04 3.95 3.63 3ivdA1 SER 220 HB3 -0.04 0.13 -0.09 -0.04 3.93 3.89 3ivdA1 SER 221 H 0.08 0.54 0.20 -0.55 8.46 8.73 3ivdA1 SER 221 HA 0.18 0.15 0.61 -0.75 4.49 4.68 3ivdA1 SER 221 HB2 0.08 0.09 0.23 -0.04 3.95 4.31 3ivdA1 SER 221 HB3 0.11 0.02 0.16 -0.04 3.93 4.17 3ivdA1 GLY 223 HA2 -0.91 0.09 0.15 -0.51 4.01 2.83 3ivdA1 GLY 223 HA3 -1.19 -0.10 0.34 -0.51 4.01 2.56 3ivdA1 GLY 224 H -0.61 0.10 0.11 -0.55 8.43 7.49 3ivdA1 GLY 224 HA2 -0.24 0.14 0.16 -0.51 4.01 3.56 3ivdA1 GLY 224 HA3 -0.24 0.00 0.31 -0.51 4.01 3.56 3ivdA1 THR 225 H -0.13 0.09 -0.23 -0.55 8.28 7.45 3ivdA1 THR 225 HA -0.05 0.13 0.68 -0.75 4.39 4.40 3ivdA1 THR 225 HB -0.02 -0.01 0.08 -0.04 4.32 4.34 3ivdA1 THR 225 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.12 3ivdA1 ASP 226 H -0.09 0.53 -0.25 -0.55 8.40 8.04 3ivdA1 ASP 226 HA 0.02 0.05 0.71 -0.75 4.63 4.67 3ivdA1 ASP 226 HB2 -0.00 -0.03 0.03 -0.04 2.71 2.66 3ivdA1 ASP 226 HB3 -0.03 0.23 0.22 -0.04 2.70 3.09 3ivdA1 VAL 227 H 0.04 0.19 -0.01 -0.55 8.24 7.91 3ivdA1 VAL 227 HA 0.06 -0.06 0.37 -0.75 4.13 3.75 3ivdA1 VAL 227 HB 0.23 0.13 0.23 -0.04 2.12 2.67 3ivdA1 VAL 227 HG13 0.14 0.08 -0.04 -0.04 0.97 1.11 3ivdA1 VAL 227 HG23 0.18 -0.05 -0.26 -0.04 0.95 0.78 3ivdA1 ARG 228 H 0.03 0.04 0.09 -0.55 8.46 8.07 3ivdA1 ARG 228 HA -0.02 0.12 0.42 -0.75 4.34 4.11 3ivdA1 ARG 229 H -0.02 0.24 0.21 -0.55 8.46 8.33 3ivdA1 ARG 229 HA 0.00 0.12 0.72 -0.75 4.34 4.42 3ivdA1 ARG 229 HB2 -0.04 -0.03 0.08 -0.04 1.90 1.87 3ivdA1 ARG 229 HB3 -0.03 0.00 0.02 -0.04 1.80 1.75 3ivdA1 ARG 229 HG2 -0.05 0.13 -0.48 -0.04 1.67 1.24 3ivdA1 ARG 229 HG3 -0.13 -0.13 0.01 -0.04 1.67 1.38 3ivdA1 ARG 229 HD2 -0.13 0.07 -0.05 -0.04 3.22 3.07 3ivdA1 ARG 229 HD3 -0.04 -0.07 -0.02 -0.04 3.22 3.06 3ivdA1 ALA 230 H 0.01 0.20 0.17 -0.55 8.40 8.23 3ivdA1 ALA 230 HA 0.01 0.26 0.82 -0.75 4.34 4.68 3ivdA1 ALA 230 HB3 0.00 -0.00 -0.03 -0.04 1.41 1.34 3ivdA1 LEU 231 H 0.01 0.24 0.05 -0.55 8.37 8.13 3ivdA1 LEU 231 HA 0.02 0.18 0.85 -0.75 4.35 4.65 3ivdA1 LEU 231 HB2 0.01 0.07 0.08 -0.04 1.64 1.76 3ivdA1 LEU 231 HB3 0.01 -0.08 0.12 -0.04 1.64 1.65 3ivdA1 LEU 231 HG 0.03 0.02 -0.18 -0.04 1.64 1.46 3ivdA1 LEU 231 HD13 0.03 0.07 -0.16 -0.04 0.93 0.82 3ivdA1 LEU 231 HD23 0.04 0.04 -0.15 -0.04 0.89 0.77 3ivdA1 ASP 232 H 0.01 0.22 -0.26 -0.55 8.40 7.83 3ivdA1 ASP 232 HA -0.00 0.13 0.34 -0.75 4.63 4.34 3ivdA1 ASP 232 HB2 -0.01 0.00 0.04 -0.04 2.71 2.71 3ivdA1 ASP 232 HB3 -0.01 0.06 -0.00 -0.04 2.70 2.71 3ivdA1 LYS 233 H 0.01 0.14 -0.13 -0.55 8.42 7.88 3ivdA1 LYS 233 HA -0.01 0.10 0.35 -0.75 4.32 4.01 3ivdA1 LYS 233 HB2 0.02 0.04 0.06 -0.04 1.87 1.95 3ivdA1 LYS 233 HB3 0.03 0.03 -0.06 -0.04 1.79 1.75 3ivdA1 LYS 233 HG2 0.05 -0.11 -0.09 -0.04 1.46 1.27 3ivdA1 LYS 233 HG3 0.02 0.03 -0.34 -0.04 1.46 1.13 3ivdA1 LYS 233 HD2 0.00 0.03 0.07 -0.04 1.69 1.75 3ivdA1 LYS 233 HD3 -0.01 0.06 0.02 -0.04 1.68 1.71 3ivdA1 LYS 233 HE2 0.02 0.06 0.01 -0.04 2.99 3.04 3ivdA1 LYS 233 HE3 0.06 -0.13 0.02 -0.04 2.99 2.90 3ivdA1 ASP 234 H 0.01 0.17 -0.41 -0.55 8.40 7.62 3ivdA1 ASP 234 HA 0.00 0.02 0.36 -0.75 4.63 4.26 3ivdA1 ASP 234 HB2 -0.00 0.16 0.01 -0.04 2.71 2.83 3ivdA1 ASP 234 HB3 -0.01 0.04 -0.05 -0.04 2.70 2.64 3ivdA1 ILE 235 H -0.00 0.36 -0.12 -0.55 8.25 7.94 3ivdA1 ILE 235 HA -0.01 0.08 0.47 -0.75 4.18 3.97 3ivdA1 ILE 235 HB -0.01 0.07 0.15 -0.04 1.89 2.06 3ivdA1 ILE 235 HG12 -0.01 0.04 -0.04 -0.04 1.49 1.44 3ivdA1 ILE 235 HG13 -0.01 -0.03 -0.00 -0.04 1.21 1.13 3ivdA1 ILE 235 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 3ivdA1 ILE 235 HD13 -0.00 -0.02 -0.11 -0.04 0.88 0.70 3ivdA1 GLN 236 H -0.01 0.53 -0.17 -0.55 8.47 8.28 3ivdA1 GLN 236 HA -0.01 0.06 0.34 -0.75 4.36 4.00 3ivdA1 GLN 236 HB2 -0.01 0.00 0.06 -0.04 2.15 2.16 3ivdA1 GLN 236 HB3 -0.01 0.10 0.15 -0.04 2.02 2.22 3ivdA1 GLN 236 HG2 -0.01 -0.02 -0.23 -0.04 2.40 2.10 3ivdA1 GLN 236 HG3 -0.01 0.03 -0.02 -0.04 2.39 2.35 3ivdA1 GLN 236 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 3ivdA1 GLN 236 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.64 3ivdA1 THR 237 H 0.00 0.46 -0.18 -0.55 8.28 8.01 3ivdA1 THR 237 HA 0.01 -0.03 0.25 -0.75 4.39 3.85 3ivdA1 THR 237 HB 0.00 0.08 0.11 -0.04 4.32 4.48 3ivdA1 THR 237 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.95 3ivdA1 ALA 238 H -0.00 0.58 -0.12 -0.55 8.40 8.31 3ivdA1 ALA 238 HA -0.00 -0.02 0.35 -0.75 4.34 3.91 3ivdA1 ALA 238 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 3ivdA1 SER 239 H -0.00 0.46 -0.39 -0.55 8.46 7.98 3ivdA1 SER 239 HA -0.00 0.06 0.34 -0.75 4.49 4.13 3ivdA1 SER 239 HB2 -0.01 -0.08 0.10 -0.04 3.95 3.91 3ivdA1 SER 239 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 3ivdA1 GLN 240 H -0.00 0.40 -0.49 -0.55 8.47 7.83 3ivdA1 GLN 240 HA -0.01 0.13 0.82 -0.75 4.36 4.54 3ivdA1 GLN 240 HB2 -0.00 0.04 0.07 -0.04 2.15 2.21 3ivdA1 GLN 240 HB3 -0.01 -0.12 0.10 -0.04 2.02 1.95 3ivdA1 GLN 240 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.28 3ivdA1 GLN 240 HG3 -0.01 0.16 -0.13 -0.04 2.39 2.37 3ivdA1 GLN 240 HE21 -0.01 -0.09 -0.05 -0.04 6.97 6.78 3ivdA1 GLN 240 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.63 3ivdA1 VAL 241 H -0.01 0.43 -0.14 -0.55 8.24 7.97 3ivdA1 VAL 241 HA -0.02 0.17 0.96 -0.75 4.13 4.49 3ivdA1 VAL 241 HB -0.01 -0.01 -0.03 -0.04 2.12 2.03 3ivdA1 VAL 241 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.71 3ivdA1 VAL 241 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 3ivdA1 LYS 242 H -0.01 0.19 0.13 -0.55 8.42 8.17 3ivdA1 LYS 242 HA 0.00 0.19 0.97 -0.75 4.32 4.73 3ivdA1 LYS 242 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.88 3ivdA1 LYS 242 HB3 -0.01 0.02 -0.06 -0.04 1.79 1.71 3ivdA1 LYS 242 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.42 3ivdA1 LYS 242 HG3 -0.01 0.02 -0.27 -0.04 1.46 1.17 3ivdA1 LYS 242 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.58 3ivdA1 LYS 242 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.59 3ivdA1 LYS 242 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3ivdA1 LYS 242 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.93 3ivdA1 GLY 243 H 0.02 0.18 0.10 -0.55 8.43 8.18 3ivdA1 GLY 243 HA2 0.03 0.04 0.26 -0.51 4.01 3.83 3ivdA1 GLY 243 HA3 0.00 0.16 0.60 -0.51 4.01 4.26 3ivdA1 LEU 244 H 0.01 0.09 -0.24 -0.55 8.37 7.68 3ivdA1 LEU 244 HA -0.01 0.15 0.80 -0.75 4.35 4.54 3ivdA1 LEU 244 HB2 -0.00 -0.01 -0.16 -0.04 1.64 1.42 3ivdA1 LEU 244 HB3 0.00 0.02 -0.08 -0.04 1.64 1.54 3ivdA1 LEU 244 HG -0.02 -0.02 -0.46 -0.04 1.64 1.09 3ivdA1 LEU 244 HD13 -0.04 0.01 -0.14 -0.04 0.93 0.71 3ivdA1 LEU 244 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.63 3ivdA1 ASP 245 H -0.03 0.36 0.24 -0.55 8.40 8.42 3ivdA1 ASP 245 HA 0.14 0.24 0.68 -0.75 4.63 4.94 3ivdA1 ASP 245 HB2 -0.19 0.10 0.22 -0.04 2.71 2.80 3ivdA1 ASP 245 HB3 -0.45 -0.01 0.05 -0.04 2.70 2.25 3ivdA1 ILE 246 H -0.09 0.38 0.30 -0.55 8.25 8.29 3ivdA1 ILE 246 HA -0.05 0.28 1.05 -0.75 4.18 4.70 3ivdA1 ILE 246 HB -0.13 -0.09 0.05 -0.04 1.89 1.68 3ivdA1 ILE 246 HG12 -0.26 -0.08 -0.31 -0.04 1.49 0.79 3ivdA1 ILE 246 HG13 -0.17 -0.00 -0.16 -0.04 1.21 0.83 3ivdA1 ILE 246 HG23 -0.09 -0.01 -0.22 -0.04 0.93 0.57 3ivdA1 ILE 246 HD13 -0.13 0.07 -0.14 -0.04 0.88 0.64 3ivdA1 LEU 247 H -0.06 0.91 0.32 -0.55 8.37 9.00 3ivdA1 LEU 247 HA -0.07 0.20 0.97 -0.75 4.35 4.70 3ivdA1 LEU 247 HB2 -0.03 0.02 -0.07 -0.04 1.64 1.51 3ivdA1 LEU 247 HB3 -0.04 -0.06 0.16 -0.04 1.64 1.66 3ivdA1 LEU 247 HG -0.02 0.02 -0.04 -0.04 1.64 1.55 3ivdA1 LEU 247 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3ivdA1 LEU 247 HD23 -0.03 -0.00 -0.33 -0.04 0.89 0.49 3ivdA1 ILE 248 H -0.09 0.63 0.23 -0.55 8.25 8.46 3ivdA1 ILE 248 HA -0.18 0.24 1.04 -0.75 4.18 4.53 3ivdA1 ILE 248 HB -0.07 -0.03 0.07 -0.04 1.89 1.82 3ivdA1 ILE 248 HG12 -0.45 0.01 -0.13 -0.04 1.49 0.88 3ivdA1 ILE 248 HG13 -0.16 -0.07 -0.32 -0.04 1.21 0.62 3ivdA1 ILE 248 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 3ivdA1 ILE 248 HD13 0.10 0.01 -0.19 -0.04 0.88 0.75 3ivdA1 THR 249 H -0.05 0.59 0.32 -0.55 8.28 8.60 3ivdA1 THR 249 HA -0.01 0.33 1.23 -0.75 4.39 5.18 3ivdA1 THR 249 HB -0.02 -0.04 -0.03 -0.04 4.32 4.19 3ivdA1 THR 249 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 3ivdA1 GLY 250 H -0.05 0.53 0.47 -0.55 8.43 8.84 3ivdA1 GLY 250 HA2 0.04 0.11 0.60 -0.51 4.01 4.25 3ivdA1 GLY 250 HA3 0.05 0.04 0.39 -0.51 4.01 3.98 3ivdA1 HIS 251 H 0.11 0.13 0.06 -0.55 8.41 8.17 3ivdA1 HIS 251 HA 0.02 -0.00 0.31 -0.75 4.63 4.20 3ivdA1 HIS 251 HB2 -1.00 -0.11 0.06 -0.04 3.26 2.18 3ivdA1 HIS 251 HB3 -0.22 0.26 0.26 -0.04 3.20 3.46 3ivdA1 HIS 251 HD2 0.04 0.03 -0.94 -0.04 6.97 6.06 3ivdA1 HIS 251 HE1 0.12 0.04 -0.07 -0.04 7.75 7.79 3ivdA1 ALA 252 H 0.07 0.09 -0.18 -0.55 8.40 7.84 3ivdA1 ALA 252 HA -0.10 0.36 0.51 -0.75 4.34 4.36 3ivdA1 ALA 252 HB3 0.04 -0.02 0.02 -0.04 1.41 1.40 3ivdA1 HIS 253 H 0.30 -0.17 -0.24 -0.55 8.41 7.76 3ivdA1 HIS 253 HA 0.08 -0.04 0.13 -0.75 4.63 4.05 3ivdA1 HIS 253 HB2 0.02 0.18 0.14 -0.04 3.26 3.55 3ivdA1 HIS 253 HB3 0.09 0.20 0.09 -0.04 3.20 3.54 3ivdA1 HIS 253 HD2 0.08 -0.33 -0.37 -0.04 6.97 6.30 3ivdA1 HIS 253 HE1 -0.04 0.08 0.01 -0.04 7.75 7.76 3ivdA1 VAL 254 H 0.11 -0.03 -0.31 -0.55 8.24 7.47 3ivdA1 VAL 254 HA 0.07 0.20 0.80 -0.75 4.13 4.45 3ivdA1 VAL 254 HB 0.05 -0.16 -0.13 -0.04 2.12 1.85 3ivdA1 VAL 254 HG13 0.03 0.02 -0.17 -0.04 0.97 0.81 3ivdA1 VAL 254 HG23 0.02 0.04 -0.42 -0.04 0.95 0.55 3ivdA1 GLY 255 H 0.10 0.15 -0.17 -0.55 8.43 7.96 3ivdA1 GLY 255 HA2 0.15 -0.01 -0.35 -0.51 4.01 3.29 3ivdA1 GLY 255 HA3 0.13 -0.04 -0.03 -0.51 4.01 3.56 3ivdA1 THR 256 H 0.21 0.41 0.01 -0.55 8.28 8.35 3ivdA1 THR 256 HA 0.07 0.21 0.85 -0.75 4.39 4.77 3ivdA1 THR 256 HB -0.03 0.34 0.06 -0.04 4.32 4.65 3ivdA1 THR 256 HG23 0.03 0.02 -0.18 -0.04 1.22 1.04 3ivdA1 PRO 257 HA 0.27 -0.00 0.44 -0.51 4.44 4.64 3ivdA1 PRO 257 HB2 0.11 0.05 -0.03 -0.04 2.28 2.38 3ivdA1 PRO 257 HB3 0.12 0.01 0.09 -0.04 2.02 2.19 3ivdA1 PRO 257 HG2 0.07 0.03 0.04 -0.04 2.03 2.14 3ivdA1 PRO 257 HG3 0.08 0.04 0.02 -0.04 2.03 2.13 3ivdA1 PRO 257 HD2 0.07 0.17 0.16 -0.04 3.68 4.04 3ivdA1 PRO 257 HD3 0.10 0.09 -0.20 -0.04 3.65 3.61 3ivdA1 GLU 258 H 0.04 0.16 -0.21 -0.55 8.60 8.05 3ivdA1 GLU 258 HA -0.01 0.19 0.57 -0.75 4.29 4.29 3ivdA1 GLU 258 HB2 0.01 -0.08 -0.01 -0.04 2.09 1.96 3ivdA1 GLU 258 HB3 -0.03 0.12 -0.01 -0.04 1.99 2.03 3ivdA1 GLU 258 HG2 0.05 -0.01 0.02 -0.04 2.34 2.35 3ivdA1 GLU 258 HG3 0.12 0.12 0.10 -0.04 2.34 2.64 3ivdA1 PRO 259 HA -0.31 0.14 0.50 -0.51 4.44 4.26 3ivdA1 PRO 259 HB2 -0.13 0.00 -0.06 -0.04 2.28 2.06 3ivdA1 PRO 259 HB3 -0.19 0.01 -0.03 -0.04 2.02 1.77 3ivdA1 PRO 259 HG2 -0.16 0.02 0.00 -0.04 2.03 1.86 3ivdA1 PRO 259 HG3 -0.74 0.02 -0.01 -0.04 2.03 1.26 3ivdA1 PRO 259 HD2 -0.16 0.10 0.15 -0.04 3.68 3.73 3ivdA1 PRO 259 HD3 -0.85 0.15 0.07 -0.04 3.65 2.97 3ivdA1 ILE 260 H -0.10 0.50 0.32 -0.55 8.25 8.43 3ivdA1 ILE 260 HA -0.04 0.14 0.86 -0.75 4.18 4.38 3ivdA1 ILE 260 HB -0.03 -0.08 0.17 -0.04 1.89 1.90 3ivdA1 ILE 260 HG12 -0.02 0.04 -0.02 -0.04 1.49 1.45 3ivdA1 ILE 260 HG13 -0.04 0.09 0.06 -0.04 1.21 1.28 3ivdA1 ILE 260 HG23 -0.02 0.00 -0.13 -0.04 0.93 0.75 3ivdA1 ILE 260 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.78 3ivdA1 LYS 261 H -0.02 0.17 0.11 -0.55 8.42 8.13 3ivdA1 LYS 261 HA -0.01 0.33 0.79 -0.75 4.32 4.68 3ivdA1 LYS 261 HB2 -0.01 -0.06 0.13 -0.04 1.87 1.88 3ivdA1 LYS 261 HB3 -0.01 0.10 -0.05 -0.04 1.79 1.80 3ivdA1 LYS 261 HG2 0.00 0.05 -0.14 -0.04 1.46 1.33 3ivdA1 LYS 261 HG3 -0.02 -0.01 -0.13 -0.04 1.46 1.26 3ivdA1 LYS 261 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 3ivdA1 LYS 261 HD3 -0.02 0.05 -0.04 -0.04 1.68 1.64 3ivdA1 LYS 261 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 3ivdA1 LYS 261 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 3ivdA1 VAL 262 H 0.00 0.72 0.14 -0.55 8.24 8.55 3ivdA1 VAL 262 HA -0.01 0.09 0.72 -0.75 4.13 4.19 3ivdA1 VAL 262 HB -0.00 -0.01 0.06 -0.04 2.12 2.12 3ivdA1 VAL 262 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.80 3ivdA1 VAL 262 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.66 3ivdA1 GLY 263 H -0.00 0.12 0.05 -0.55 8.43 8.05 3ivdA1 GLY 263 HA2 -0.00 0.03 0.34 -0.51 4.01 3.87 3ivdA1 GLY 263 HA3 0.00 0.06 0.58 -0.51 4.01 4.14 3ivdA1 ASN 264 H 0.02 0.13 0.21 -0.55 8.53 8.34 3ivdA1 ASN 264 HA 0.00 0.18 0.78 -0.75 4.76 4.97 3ivdA1 ASN 264 HB2 0.04 -0.03 0.13 -0.04 2.88 2.98 3ivdA1 ASN 264 HB3 0.03 0.03 0.20 -0.04 2.79 3.01 3ivdA1 ASN 264 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 3ivdA1 ASN 264 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 3ivdA1 THR 265 H 0.03 0.49 -0.19 -0.55 8.28 8.06 3ivdA1 THR 265 HA 0.09 0.35 0.87 -0.75 4.39 4.94 3ivdA1 THR 265 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 3ivdA1 THR 265 HG23 -0.00 -0.05 -0.41 -0.04 1.22 0.71 3ivdA1 LEU 266 H 0.06 0.67 0.32 -0.55 8.37 8.88 3ivdA1 LEU 266 HA -0.01 0.25 0.87 -0.75 4.35 4.70 3ivdA1 LEU 266 HB2 0.01 -0.04 0.12 -0.04 1.64 1.69 3ivdA1 LEU 266 HB3 -0.03 -0.05 -0.06 -0.04 1.64 1.46 3ivdA1 LEU 266 HG 0.19 0.11 -0.11 -0.04 1.64 1.79 3ivdA1 LEU 266 HD13 0.17 -0.02 -0.09 -0.04 0.93 0.95 3ivdA1 LEU 266 HD23 0.03 0.02 -0.19 -0.04 0.89 0.70 3ivdA1 ILE 267 H -0.05 0.70 0.26 -0.55 8.25 8.61 3ivdA1 ILE 267 HA -0.07 0.28 1.04 -0.75 4.18 4.67 3ivdA1 ILE 267 HB -0.04 -0.05 0.17 -0.04 1.89 1.94 3ivdA1 ILE 267 HG12 -0.03 -0.02 -0.12 -0.04 1.49 1.28 3ivdA1 ILE 267 HG13 -0.02 0.11 -0.20 -0.04 1.21 1.06 3ivdA1 ILE 267 HG23 -0.03 -0.03 -0.15 -0.04 0.93 0.68 3ivdA1 ILE 267 HD13 -0.01 -0.03 -0.26 -0.04 0.88 0.54 3ivdA1 LEU 268 H -0.13 0.69 0.42 -0.55 8.37 8.80 3ivdA1 LEU 268 HA -0.09 0.17 0.94 -0.75 4.35 4.62 3ivdA1 LEU 268 HB2 -0.59 -0.05 -0.01 -0.04 1.64 0.95 3ivdA1 LEU 268 HB3 -0.50 0.01 -0.06 -0.04 1.64 1.06 3ivdA1 LEU 268 HG -0.16 -0.01 -0.46 -0.04 1.64 0.96 3ivdA1 LEU 268 HD13 -0.07 -0.00 -0.18 -0.04 0.93 0.64 3ivdA1 LEU 268 HD23 -0.19 0.04 -0.17 -0.04 0.89 0.52 3ivdA1 SER 269 H 0.19 0.27 0.22 -0.55 8.46 8.60 3ivdA1 SER 269 HA 0.23 0.10 0.41 -0.75 4.49 4.47 3ivdA1 SER 269 HB2 0.05 -0.02 -0.17 -0.04 3.95 3.77 3ivdA1 SER 269 HB3 0.10 0.24 -0.02 -0.04 3.93 4.21 3ivdA1 THR 270 H 0.21 0.19 0.07 -0.55 8.28 8.20 3ivdA1 THR 270 HA 0.16 0.22 0.82 -0.75 4.39 4.83 3ivdA1 THR 270 HB 0.04 0.03 0.05 -0.04 4.32 4.40 3ivdA1 THR 270 HG23 -0.00 0.04 -0.15 -0.04 1.22 1.07 3ivdA1 ASP 271 H 0.10 0.17 0.02 -0.55 8.40 8.14 3ivdA1 ASP 271 HA 0.14 0.21 0.30 -0.75 4.63 4.53 3ivdA1 ASP 271 HB2 0.14 -0.05 0.04 -0.04 2.71 2.80 3ivdA1 ASP 271 HB3 0.25 0.14 0.13 -0.04 2.70 3.18 3ivdA1 SER 272 H 0.06 -0.14 -0.43 -0.55 8.46 7.41 3ivdA1 SER 272 HA -0.01 0.12 0.31 -0.75 4.49 4.16 3ivdA1 SER 272 HB2 -0.46 0.05 0.19 -0.04 3.95 3.68 3ivdA1 SER 272 HB3 -0.22 -0.13 -0.41 -0.04 3.93 3.13 3ivdA1 GLY 273 H 0.09 0.79 0.24 -0.55 8.43 9.01 3ivdA1 GLY 273 HA2 0.31 0.29 0.41 -0.51 4.01 4.52 3ivdA1 GLY 273 HA3 0.13 0.11 0.33 -0.51 4.01 4.07 3ivdA1 GLY 274 H 0.10 -0.01 -0.41 -0.55 8.43 7.56 3ivdA1 GLY 274 HA2 0.03 -0.00 0.17 -0.51 4.01 3.70 3ivdA1 GLY 274 HA3 0.19 0.06 0.44 -0.51 4.01 4.18 3ivdA1 ILE 275 H 0.04 0.51 -0.26 -0.55 8.25 7.99 3ivdA1 ILE 275 HA -0.17 0.08 0.43 -0.75 4.18 3.77 3ivdA1 ILE 275 HB 0.01 -0.03 0.02 -0.04 1.89 1.86 3ivdA1 ILE 275 HG12 -0.28 -0.05 -0.02 -0.04 1.49 1.10 3ivdA1 ILE 275 HG13 -0.01 0.08 -0.06 -0.04 1.21 1.18 3ivdA1 ILE 275 HG23 -0.13 -0.02 -0.14 -0.04 0.93 0.60 3ivdA1 ILE 275 HD13 0.01 0.02 -0.05 -0.04 0.88 0.82 3ivdA1 ASP 276 H -0.02 0.05 -0.06 -0.55 8.40 7.82 3ivdA1 ASP 276 HA -0.10 0.34 0.70 -0.75 4.63 4.82 3ivdA1 ASP 276 HB2 -0.05 -0.00 -0.35 -0.04 2.71 2.27 3ivdA1 ASP 276 HB3 -0.05 0.06 -0.37 -0.04 2.70 2.29 3ivdA1 VAL 277 H -0.13 0.61 0.21 -0.55 8.24 8.38 3ivdA1 VAL 277 HA -0.20 0.12 0.92 -0.75 4.13 4.21 3ivdA1 VAL 277 HB -0.20 0.02 0.06 -0.04 2.12 1.95 3ivdA1 VAL 277 HG13 -0.24 0.04 -0.13 -0.04 0.97 0.59 3ivdA1 VAL 277 HG23 -0.20 -0.02 -0.23 -0.04 0.95 0.46 3ivdA1 GLY 278 H -0.69 0.44 0.28 -0.55 8.43 7.91 3ivdA1 GLY 278 HA2 -0.34 0.18 0.89 -0.51 4.01 4.24 3ivdA1 GLY 278 HA3 -0.80 -0.02 0.32 -0.51 4.01 3.00 3ivdA1 LYS 279 H -0.49 0.51 0.31 -0.55 8.42 8.20 3ivdA1 LYS 279 HA 0.00 0.27 0.91 -0.75 4.32 4.75 3ivdA1 LYS 279 HB2 -0.13 0.02 -0.15 -0.04 1.87 1.57 3ivdA1 LYS 279 HB3 -0.16 -0.04 0.14 -0.04 1.79 1.69 3ivdA1 LYS 279 HG2 -0.02 -0.04 -0.35 -0.04 1.46 1.01 3ivdA1 LYS 279 HG3 -0.02 0.05 -0.12 -0.04 1.46 1.33 3ivdA1 LYS 279 HD2 -0.02 0.02 -0.13 -0.04 1.69 1.53 3ivdA1 LYS 279 HD3 -0.06 0.01 -0.10 -0.04 1.68 1.49 3ivdA1 LYS 279 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.86 3ivdA1 LYS 279 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.80 3ivdA1 LEU 280 H 0.18 0.75 0.29 -0.55 8.37 9.05 3ivdA1 LEU 280 HA 0.32 0.19 1.01 -0.75 4.35 5.12 3ivdA1 LEU 280 HB2 0.51 -0.05 -0.01 -0.04 1.64 2.05 3ivdA1 LEU 280 HB3 0.25 0.00 0.20 -0.04 1.64 2.05 3ivdA1 LEU 280 HG 0.17 0.01 -0.30 -0.04 1.64 1.48 3ivdA1 LEU 280 HD13 0.25 0.03 -0.00 -0.04 0.93 1.16 3ivdA1 LEU 280 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.81 3ivdA1 VAL 281 H 0.15 0.77 0.41 -0.55 8.24 9.02 3ivdA1 VAL 281 HA 0.11 0.25 1.05 -0.75 4.13 4.78 3ivdA1 VAL 281 HB 0.09 -0.13 0.20 -0.04 2.12 2.23 3ivdA1 VAL 281 HG13 0.08 0.01 -0.14 -0.04 0.97 0.87 3ivdA1 VAL 281 HG23 0.05 0.02 -0.15 -0.04 0.95 0.83 3ivdA1 LEU 282 H 0.12 0.94 0.42 -0.55 8.37 9.30 3ivdA1 LEU 282 HA 0.15 0.08 1.13 -0.75 4.35 4.97 3ivdA1 LEU 282 HB2 0.12 -0.00 0.05 -0.04 1.64 1.76 3ivdA1 LEU 282 HB3 0.23 0.03 -0.06 -0.04 1.64 1.81 3ivdA1 LEU 282 HG 0.09 -0.00 -0.24 -0.04 1.64 1.44 3ivdA1 LEU 282 HD13 -0.15 -0.01 -0.15 -0.04 0.93 0.58 3ivdA1 LEU 282 HD23 0.26 -0.01 -0.22 -0.04 0.89 0.87 3ivdA1 ASP 283 H 0.13 0.55 0.32 -0.55 8.40 8.84 3ivdA1 ASP 283 HA 0.11 0.23 0.94 -0.75 4.63 5.16 3ivdA1 ASP 283 HB2 0.07 0.00 0.05 -0.04 2.71 2.79 3ivdA1 ASP 283 HB3 0.07 -0.06 0.16 -0.04 2.70 2.82 3ivdA1 TYR 284 H 0.19 0.71 0.35 -0.55 8.29 8.99 3ivdA1 TYR 284 HA 0.06 0.32 1.19 -0.75 4.56 5.38 3ivdA1 TYR 284 HB2 0.05 -0.06 -0.08 -0.04 3.06 2.92 3ivdA1 TYR 284 HB3 0.06 0.04 0.11 -0.04 2.98 3.15 3ivdA1 TYR 284 HD2 0.03 -0.01 -0.13 -0.04 7.15 6.99 3ivdA1 TYR 284 HE2 -0.10 0.04 -0.11 -0.04 6.85 6.64 3ivdA1 LYS 285 H -0.53 0.68 0.30 -0.55 8.42 8.31 3ivdA1 LYS 285 HA -0.28 0.17 0.66 -0.75 4.32 4.12 3ivdA1 LYS 285 HB2 -0.13 -0.07 -0.04 -0.04 1.87 1.59 3ivdA1 LYS 285 HB3 -0.10 -0.01 0.02 -0.04 1.79 1.65 3ivdA1 LYS 285 HG2 -0.20 0.12 0.20 -0.04 1.46 1.53 3ivdA1 LYS 285 HG3 -0.10 0.00 0.02 -0.04 1.46 1.34 3ivdA1 LYS 285 HD2 -0.05 -0.03 -0.13 -0.04 1.69 1.44 3ivdA1 LYS 285 HD3 -0.07 -0.01 -0.20 -0.04 1.68 1.35 3ivdA1 LYS 285 HE2 -0.06 0.05 -0.04 -0.04 2.99 2.90 3ivdA1 LYS 285 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.84 3ivdA1 GLU 286 H -0.17 0.20 0.03 -0.55 8.60 8.11 3ivdA1 GLU 286 HA -0.13 0.06 0.24 -0.75 4.29 3.70 3ivdA1 LYS 287 H -0.04 0.01 -0.16 -0.55 8.42 7.68 3ivdA1 LYS 287 HA 0.02 0.02 0.27 -0.75 4.32 3.87 3ivdA1 LYS 287 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.86 3ivdA1 LYS 287 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.75 3ivdA1 LYS 287 HG2 0.02 0.00 0.02 -0.04 1.46 1.45 3ivdA1 LYS 287 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 3ivdA1 LYS 287 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 3ivdA1 LYS 287 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 3ivdA1 LYS 287 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 3ivdA1 LYS 287 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 3ivdA1 PRO 288 HA 0.01 0.09 0.85 -0.51 4.44 4.88 3ivdA1 PRO 288 HB2 -0.03 0.03 0.02 -0.04 2.28 2.26 3ivdA1 PRO 288 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 3ivdA1 PRO 288 HG2 -0.05 0.01 0.05 -0.04 2.03 2.00 3ivdA1 PRO 288 HG3 -0.02 0.00 0.04 -0.04 2.03 2.00 3ivdA1 PRO 288 HD2 -0.08 0.06 -0.09 -0.04 3.68 3.53 3ivdA1 PRO 288 HD3 -0.03 0.03 0.06 -0.04 3.65 3.66 3ivdA1 HIS 289 H 0.11 0.11 0.06 -0.55 8.41 8.15 3ivdA1 HIS 289 HA -0.11 0.22 0.29 -0.75 4.63 4.27 3ivdA1 HIS 289 HB2 0.04 0.14 0.19 -0.04 3.26 3.59 3ivdA1 HIS 289 HB3 0.03 -0.11 0.23 -0.04 3.20 3.30 3ivdA1 HIS 289 HD2 0.23 -0.05 0.09 -0.04 6.97 7.20 3ivdA1 HIS 289 HE1 0.19 -0.09 -0.03 -0.04 7.75 7.78 3ivdA1 ASN 290 H -0.44 0.41 0.35 -0.55 8.53 8.32 3ivdA1 ASN 290 HA -0.12 0.08 0.89 -0.75 4.76 4.86 3ivdA1 ASN 290 HB2 -0.08 0.04 -0.37 -0.04 2.88 2.43 3ivdA1 ASN 290 HB3 -0.13 -0.05 0.05 -0.04 2.79 2.62 3ivdA1 ASN 290 HD21 -0.15 -0.04 -0.01 -0.04 7.03 6.80 3ivdA1 ASN 290 HD22 -0.11 0.07 0.14 -0.04 7.74 7.79 3ivdA1 PHE 291 H -0.14 0.22 0.20 -0.55 8.34 8.07 3ivdA1 PHE 291 HA 0.02 0.41 0.77 -0.75 4.62 5.06 3ivdA1 PHE 291 HB2 0.08 -0.00 0.01 -0.04 3.15 3.20 3ivdA1 PHE 291 HB3 0.16 0.02 0.01 -0.04 3.06 3.21 3ivdA1 PHE 291 HD2 0.02 -0.01 -0.17 -0.04 7.28 7.08 3ivdA1 PHE 291 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 3ivdA1 PHE 291 HZ 0.01 0.22 0.10 -0.04 7.32 7.60 3ivdA1 THR 292 H 0.12 0.62 0.30 -0.55 8.28 8.77 3ivdA1 THR 292 HA -0.11 0.00 0.88 -0.75 4.39 4.40 3ivdA1 THR 292 HB -0.02 0.00 0.06 -0.04 4.32 4.32 3ivdA1 THR 292 HG23 -0.07 0.01 -0.17 -0.04 1.22 0.95 3ivdA1 VAL 293 H 0.04 0.18 0.12 -0.55 8.24 8.03 3ivdA1 VAL 293 HA 0.16 0.09 0.59 -0.75 4.13 4.21 3ivdA1 VAL 293 HB 0.07 0.00 0.11 -0.04 2.12 2.26 3ivdA1 VAL 293 HG13 0.13 0.02 -0.27 -0.04 0.97 0.80 3ivdA1 VAL 293 HG23 0.12 0.01 -0.02 -0.04 0.95 1.01 3ivdA1 LYS 294 H 0.12 0.67 0.53 -0.55 8.42 9.19 3ivdA1 LYS 294 HA 0.06 0.13 0.76 -0.75 4.32 4.52 3ivdA1 LYS 294 HB2 0.08 -0.07 -0.06 -0.04 1.87 1.77 3ivdA1 LYS 294 HB3 0.09 0.07 -0.10 -0.04 1.79 1.81 3ivdA1 LYS 294 HG2 0.06 0.00 -0.19 -0.04 1.46 1.29 3ivdA1 LYS 294 HG3 0.05 -0.01 0.00 -0.04 1.46 1.47 3ivdA1 LYS 294 HD2 0.05 -0.02 -0.08 -0.04 1.69 1.61 3ivdA1 LYS 294 HD3 0.07 0.01 -0.17 -0.04 1.68 1.55 3ivdA1 LYS 294 HE2 0.04 0.00 -0.08 -0.04 2.99 2.91 3ivdA1 LYS 294 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 3ivdA1 ASN 295 H 0.12 0.45 0.35 -0.55 8.53 8.90 3ivdA1 ASN 295 HA 0.10 0.13 0.67 -0.75 4.76 4.90 3ivdA1 ASN 295 HB2 0.06 0.10 -0.17 -0.04 2.88 2.83 3ivdA1 ASN 295 HB3 0.06 -0.07 0.01 -0.04 2.79 2.75 3ivdA1 ASN 295 HD21 -0.00 0.00 -0.14 -0.04 7.03 6.85 3ivdA1 ASN 295 HD22 0.02 -0.04 -0.15 -0.04 7.74 7.53 3ivdA1 PHE 296 H 0.19 0.26 0.20 -0.55 8.34 8.43 3ivdA1 PHE 296 HA 0.07 0.30 0.85 -0.75 4.62 5.09 3ivdA1 PHE 296 HB2 0.08 -0.03 0.06 -0.04 3.15 3.22 3ivdA1 PHE 296 HB3 0.07 -0.00 0.13 -0.04 3.06 3.21 3ivdA1 PHE 296 HD2 0.10 0.03 -0.13 -0.04 7.28 7.24 3ivdA1 PHE 296 HE2 0.24 0.01 -0.19 -0.04 7.38 7.40 3ivdA1 PHE 296 HZ 0.25 -0.04 -0.09 -0.04 7.32 7.39 3ivdA1 GLU 297 H -0.78 0.62 0.30 -0.55 8.60 8.20 3ivdA1 GLU 297 HA -0.22 0.18 0.73 -0.75 4.29 4.23 3ivdA1 GLU 297 HB2 -0.09 0.07 0.01 -0.04 2.09 2.04 3ivdA1 GLU 297 HB3 -0.17 -0.00 0.05 -0.04 1.99 1.83 3ivdA1 GLU 297 HG2 -0.13 -0.07 -0.35 -0.04 2.34 1.75 3ivdA1 GLU 297 HG3 -0.09 0.04 -0.20 -0.04 2.34 2.05 3ivdA1 LEU 298 H -0.10 0.27 0.11 -0.55 8.37 8.10 3ivdA1 LEU 298 HA -0.19 0.14 0.86 -0.75 4.35 4.40 3ivdA1 LEU 298 HB2 0.26 0.12 -0.01 -0.04 1.64 1.97 3ivdA1 LEU 298 HB3 0.12 0.00 0.14 -0.04 1.64 1.86 3ivdA1 LEU 298 HG 0.04 -0.01 -0.26 -0.04 1.64 1.37 3ivdA1 LEU 298 HD13 0.04 -0.00 -0.24 -0.04 0.93 0.68 3ivdA1 LEU 298 HD23 0.16 -0.04 -0.21 -0.04 0.89 0.76 3ivdA1 LYS 299 H -0.14 0.73 0.16 -0.55 8.42 8.62 3ivdA1 LYS 299 HA -0.02 0.09 0.57 -0.75 4.32 4.20 3ivdA1 LYS 299 HB2 -0.04 0.00 -0.03 -0.04 1.87 1.75 3ivdA1 LYS 299 HB3 -0.06 0.00 0.10 -0.04 1.79 1.80 3ivdA1 LYS 299 HG2 0.10 0.05 -0.37 -0.04 1.46 1.20 3ivdA1 LYS 299 HG3 0.06 -0.01 -0.03 -0.04 1.46 1.45 3ivdA1 LYS 299 HD2 0.08 -0.01 -0.05 -0.04 1.69 1.66 3ivdA1 LYS 299 HD3 0.18 -0.02 -0.08 -0.04 1.68 1.72 3ivdA1 LYS 299 HE2 0.24 -0.00 -0.05 -0.04 2.99 3.15 3ivdA1 LYS 299 HE3 0.46 0.01 -0.07 -0.04 2.99 3.34 3ivdA1 THR 300 H -0.02 0.16 0.21 -0.55 8.28 8.07 3ivdA1 THR 300 HA -0.15 0.18 0.75 -0.75 4.39 4.41 3ivdA1 THR 300 HB -0.23 -0.04 0.11 -0.04 4.32 4.12 3ivdA1 THR 300 HG23 -0.59 0.02 -0.10 -0.04 1.22 0.51 3ivdA1 ILE 301 H -0.21 0.66 0.32 -0.55 8.25 8.46 3ivdA1 ILE 301 HA 0.11 0.11 0.65 -0.75 4.18 4.30 3ivdA1 ILE 301 HB -0.15 0.06 0.23 -0.04 1.89 1.99 3ivdA1 ILE 301 HG12 -0.15 0.03 -0.13 -0.04 1.49 1.20 3ivdA1 ILE 301 HG13 -0.22 -0.05 -0.17 -0.04 1.21 0.73 3ivdA1 ILE 301 HG23 -0.25 -0.01 -0.24 -0.04 0.93 0.39 3ivdA1 ILE 301 HD13 -0.25 -0.00 -0.24 -0.04 0.88 0.35 3ivdA1 TYR 302 H 0.24 0.26 0.14 -0.55 8.29 8.38 3ivdA1 TYR 302 HA 0.00 0.26 0.97 -0.75 4.56 5.04 3ivdA1 TYR 302 HB2 0.04 -0.02 0.14 -0.04 3.06 3.17 3ivdA1 TYR 302 HB3 0.01 -0.04 0.03 -0.04 2.98 2.93 3ivdA1 TYR 302 HD2 -0.02 0.06 -0.03 -0.04 7.15 7.12 3ivdA1 TYR 302 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 3ivdA1 ALA 303 H 0.11 0.65 0.13 -0.55 8.40 8.74 3ivdA1 ALA 303 HA 0.18 0.08 0.23 -0.75 4.34 4.08 3ivdA1 ALA 303 HB3 0.06 0.01 -0.04 -0.04 1.41 1.40 3ivdA1 ASP 304 H 0.11 0.10 -0.27 -0.55 8.40 7.80 3ivdA1 ASP 304 HA 0.04 0.14 0.44 -0.75 4.63 4.50 3ivdA1 ASP 304 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 3ivdA1 ASP 304 HB3 0.02 -0.02 0.07 -0.04 2.70 2.72 3ivdA1 GLU 305 H 0.13 0.49 -0.44 -0.55 8.60 8.23 3ivdA1 GLU 305 HA -0.15 0.17 0.85 -0.75 4.29 4.40 3ivdA1 GLU 305 HB2 -0.06 0.09 0.10 -0.04 2.09 2.18 3ivdA1 GLU 305 HB3 -0.40 -0.03 0.15 -0.04 1.99 1.67 3ivdA1 GLU 305 HG2 -0.11 0.03 -0.02 -0.04 2.34 2.19 3ivdA1 GLU 305 HG3 -0.02 -0.10 -0.17 -0.04 2.34 2.00 3ivdA1 TRP 306 H 0.16 0.45 -0.17 -0.55 7.97 7.86 3ivdA1 TRP 306 HA -0.01 0.16 0.98 -0.75 4.62 4.99 3ivdA1 TRP 306 HB2 -0.00 0.02 -0.05 -0.04 3.23 3.16 3ivdA1 TRP 306 HB3 -0.02 0.00 -0.18 -0.04 3.23 2.99 3ivdA1 TRP 306 HD1 -0.00 0.19 -0.21 -0.04 7.22 7.16 3ivdA1 TRP 306 HE1 -0.03 -0.02 -0.07 -0.04 10.20 10.03 3ivdA1 TRP 306 HE3 -0.04 -0.01 -0.01 -0.04 7.59 7.49 3ivdA1 TRP 306 HZ2 -0.06 -0.01 -0.08 -0.04 7.44 7.24 3ivdA1 TRP 306 HZ3 -0.06 0.02 -0.15 -0.04 7.13 6.90 3ivdA1 TRP 306 HH2 -0.07 0.01 -0.04 -0.04 7.19 7.04 3ivdA1 LYS 307 H 0.21 0.14 0.09 -0.55 8.42 8.31 3ivdA1 LYS 307 HA 0.09 0.18 0.75 -0.75 4.32 4.59 3ivdA1 LYS 307 HB2 0.09 -0.03 0.13 -0.04 1.87 2.02 3ivdA1 LYS 307 HB3 0.06 0.03 -0.02 -0.04 1.79 1.82 3ivdA1 LYS 307 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 3ivdA1 LYS 307 HG3 0.02 0.01 -0.10 -0.04 1.46 1.35 3ivdA1 LYS 307 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 3ivdA1 LYS 307 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3ivdA1 LYS 307 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 3ivdA1 LYS 307 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3ivdA1 PRO 308 HA 0.06 0.05 0.10 -0.51 4.44 4.14 3ivdA1 PRO 308 HB2 0.04 -0.02 -0.14 -0.04 2.28 2.12 3ivdA1 PRO 308 HB3 0.06 0.01 -0.04 -0.04 2.02 2.01 3ivdA1 PRO 308 HG2 0.04 -0.02 0.00 -0.04 2.03 2.01 3ivdA1 PRO 308 HG3 0.05 0.07 0.03 -0.04 2.03 2.14 3ivdA1 PRO 308 HD2 0.06 0.05 0.18 -0.04 3.68 3.93 3ivdA1 PRO 308 HD3 0.08 0.32 0.23 -0.04 3.65 4.23 3ivdA1 ASP 309 H 0.02 0.51 0.17 -0.55 8.40 8.55 3ivdA1 ASP 309 HA 0.02 0.11 0.56 -0.75 4.63 4.57 3ivdA1 ASP 309 HB2 -0.02 0.11 0.14 -0.04 2.71 2.90 3ivdA1 ASP 309 HB3 0.01 -0.08 0.26 -0.04 2.70 2.84 3ivdA1 GLN 310 H 0.02 0.20 0.20 -0.55 8.47 8.35 3ivdA1 GLN 310 HA 0.03 0.00 0.19 -0.75 4.36 3.83 3ivdA1 GLN 310 HB2 0.02 0.00 0.14 -0.04 2.15 2.26 3ivdA1 GLN 310 HB3 0.02 0.00 0.02 -0.04 2.02 2.01 3ivdA1 GLN 310 HG2 0.02 0.10 0.07 -0.04 2.40 2.55 3ivdA1 GLN 310 HG3 0.02 0.02 0.03 -0.04 2.39 2.42 3ivdA1 GLN 310 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 3ivdA1 GLN 310 HE22 0.02 -0.01 0.02 -0.04 7.69 7.67 3ivdA1 GLN 311 H 0.02 0.13 -0.10 -0.55 8.47 7.98 3ivdA1 GLN 311 HA 0.03 0.13 0.49 -0.75 4.36 4.26 3ivdA1 GLN 311 HB2 0.03 -0.00 0.11 -0.04 2.15 2.24 3ivdA1 GLN 311 HB3 0.04 0.11 -0.01 -0.04 2.02 2.12 3ivdA1 GLN 311 HG2 0.02 0.06 0.02 -0.04 2.40 2.47 3ivdA1 GLN 311 HG3 0.02 -0.08 -0.00 -0.04 2.39 2.28 3ivdA1 GLN 311 HE21 0.01 0.04 0.01 -0.04 6.97 6.98 3ivdA1 GLN 311 HE22 0.02 0.01 0.00 -0.04 7.69 7.67 3ivdA1 THR 312 H 0.04 0.08 -0.14 -0.55 8.28 7.71 3ivdA1 THR 312 HA 0.09 0.15 0.46 -0.75 4.39 4.34 3ivdA1 THR 312 HB 0.06 0.00 0.15 -0.04 4.32 4.49 3ivdA1 THR 312 HG23 0.15 0.01 -0.18 -0.04 1.22 1.16 3ivdA1 LYS 313 H 0.05 0.54 -0.13 -0.55 8.42 8.32 3ivdA1 LYS 313 HA 0.04 -0.02 0.40 -0.75 4.32 3.99 3ivdA1 LYS 313 HB2 0.04 0.00 -0.00 -0.04 1.87 1.86 3ivdA1 LYS 313 HB3 0.03 0.08 0.03 -0.04 1.79 1.90 3ivdA1 LYS 313 HG2 0.03 0.01 -0.22 -0.04 1.46 1.23 3ivdA1 LYS 313 HG3 0.03 -0.05 0.01 -0.04 1.46 1.41 3ivdA1 LYS 313 HD2 0.03 -0.01 -0.06 -0.04 1.69 1.61 3ivdA1 LYS 313 HD3 0.02 0.02 -0.07 -0.04 1.68 1.61 3ivdA1 LYS 313 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 3ivdA1 LYS 313 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 3ivdA1 GLN 314 H 0.04 0.51 -0.25 -0.55 8.47 8.22 3ivdA1 GLN 314 HA 0.03 -0.01 0.41 -0.75 4.36 4.04 3ivdA1 GLN 314 HB2 0.02 0.07 0.16 -0.04 2.15 2.36 3ivdA1 GLN 314 HB3 0.03 0.13 0.16 -0.04 2.02 2.30 3ivdA1 GLN 314 HG2 0.01 -0.01 -0.13 -0.04 2.40 2.22 3ivdA1 GLN 314 HG3 0.01 -0.04 0.04 -0.04 2.39 2.36 3ivdA1 GLN 314 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 3ivdA1 GLN 314 HE22 0.01 0.02 -0.06 -0.04 7.69 7.61 3ivdA1 VAL 315 H 0.07 0.49 -0.18 -0.55 8.24 8.08 3ivdA1 VAL 315 HA 0.08 0.02 0.44 -0.75 4.13 3.92 3ivdA1 VAL 315 HB 0.14 0.09 0.13 -0.04 2.12 2.44 3ivdA1 VAL 315 HG13 0.28 0.02 -0.25 -0.04 0.97 0.98 3ivdA1 VAL 315 HG23 0.09 0.05 -0.02 -0.04 0.95 1.03 3ivdA1 ILE 316 H 0.10 0.52 -0.08 -0.55 8.25 8.24 3ivdA1 ILE 316 HA 0.13 -0.01 0.38 -0.75 4.18 3.92 3ivdA1 ILE 316 HB 0.03 0.11 0.13 -0.04 1.89 2.12 3ivdA1 ILE 316 HG12 -0.05 -0.07 -0.01 -0.04 1.49 1.32 3ivdA1 ILE 316 HG13 0.07 0.19 0.07 -0.04 1.21 1.50 3ivdA1 ILE 316 HG23 -0.05 -0.02 -0.16 -0.04 0.93 0.65 3ivdA1 ILE 316 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 3ivdA1 ASP 317 H 0.05 0.73 -0.12 -0.55 8.40 8.51 3ivdA1 ASP 317 HA 0.04 -0.03 0.40 -0.75 4.63 4.28 3ivdA1 ASP 317 HB2 0.02 0.13 0.15 -0.04 2.71 2.97 3ivdA1 ASP 317 HB3 0.01 -0.05 -0.03 -0.04 2.70 2.60 3ivdA1 GLY 318 H 0.03 0.55 -0.21 -0.55 8.43 8.25 3ivdA1 GLY 318 HA2 -0.06 0.01 0.47 -0.51 4.01 3.93 3ivdA1 GLY 318 HA3 -0.10 0.08 0.32 -0.51 4.01 3.80 3ivdA1 TRP 319 H 0.18 0.53 -0.11 -0.55 7.97 8.02 3ivdA1 TRP 319 HA -0.01 0.03 0.56 -0.75 4.62 4.44 3ivdA1 TRP 319 HB2 -0.04 0.16 0.17 -0.04 3.23 3.49 3ivdA1 TRP 319 HB3 -0.04 -0.08 -0.04 -0.04 3.23 3.04 3ivdA1 TRP 319 HD1 -0.00 0.13 -0.07 -0.04 7.22 7.24 3ivdA1 TRP 319 HE1 0.01 0.02 -0.04 -0.04 10.20 10.15 3ivdA1 TRP 319 HE3 -0.02 -0.03 0.04 -0.04 7.59 7.55 3ivdA1 TRP 319 HZ2 -0.00 0.05 -0.11 -0.04 7.44 7.34 3ivdA1 TRP 319 HZ3 -0.02 0.04 -0.01 -0.04 7.13 7.10 3ivdA1 TRP 319 HH2 -0.02 0.04 -0.02 -0.04 7.19 7.15 3ivdA1 ASN 320 H 0.16 0.63 -0.06 -0.55 8.53 8.71 3ivdA1 ASN 320 HA 0.17 -0.02 0.51 -0.75 4.76 4.67 3ivdA1 ASN 320 HB2 0.06 0.11 0.14 -0.04 2.88 3.15 3ivdA1 ASN 320 HB3 0.07 -0.02 -0.01 -0.04 2.79 2.79 3ivdA1 ASN 320 HD21 -0.05 -0.08 -0.07 -0.04 7.03 6.79 3ivdA1 ASN 320 HD22 0.01 0.01 -0.09 -0.04 7.74 7.64 3ivdA1 LYS 321 H 0.04 0.53 -0.22 -0.55 8.42 8.22 3ivdA1 LYS 321 HA 0.02 -0.00 0.43 -0.75 4.32 4.00 3ivdA1 LYS 321 HB2 -0.00 0.09 0.15 -0.04 1.87 2.07 3ivdA1 LYS 321 HB3 -0.03 0.11 0.14 -0.04 1.79 1.97 3ivdA1 LYS 321 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 3ivdA1 LYS 321 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 3ivdA1 LYS 321 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 3ivdA1 LYS 321 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.62 3ivdA1 LYS 321 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3ivdA1 LYS 321 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3ivdA1 LYS 322 H -0.01 0.45 -0.13 -0.55 8.42 8.17 3ivdA1 LYS 322 HA -0.03 0.02 0.45 -0.75 4.32 4.01 3ivdA1 LYS 322 HB2 -0.18 0.07 0.17 -0.04 1.87 1.89 3ivdA1 LYS 322 HB3 0.07 0.06 0.08 -0.04 1.79 1.96 3ivdA1 LYS 322 HG2 -0.02 -0.02 0.09 -0.04 1.46 1.47 3ivdA1 LYS 322 HG3 -0.13 -0.02 0.05 -0.04 1.46 1.32 3ivdA1 LYS 322 HD2 -0.23 -0.02 -0.00 -0.04 1.69 1.40 3ivdA1 LYS 322 HD3 0.14 0.01 -0.07 -0.04 1.68 1.72 3ivdA1 LYS 322 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 3ivdA1 LYS 322 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.88 3ivdA1 LEU 323 H 0.12 0.44 -0.29 -0.55 8.37 8.10 3ivdA1 LEU 323 HA 0.06 0.08 0.53 -0.75 4.35 4.26 3ivdA1 LEU 323 HB2 0.20 0.07 0.09 -0.04 1.64 1.96 3ivdA1 LEU 323 HB3 0.06 -0.11 0.04 -0.04 1.64 1.60 3ivdA1 LEU 323 HG 0.32 0.14 0.01 -0.04 1.64 2.07 3ivdA1 LEU 323 HD13 0.20 -0.03 -0.10 -0.04 0.93 0.96 3ivdA1 LEU 323 HD23 0.13 0.00 -0.08 -0.04 0.89 0.91 3ivdA1 ASP 324 H 0.03 0.46 -0.23 -0.55 8.40 8.11 3ivdA1 ASP 324 HA -0.03 -0.05 0.22 -0.75 4.63 4.02 3ivdA1 ASP 324 HB2 0.01 0.19 0.18 -0.04 2.71 3.04 3ivdA1 ASP 324 HB3 -0.01 -0.04 -0.04 -0.04 2.70 2.57 3ivdA1 GLU 325 H -0.01 0.24 -0.20 -0.55 8.60 8.08 3ivdA1 GLU 325 HA -0.02 0.04 0.33 -0.75 4.29 3.88 3ivdA1 GLU 325 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.12 3ivdA1 GLU 325 HB3 -0.01 0.05 0.10 -0.04 1.99 2.09 3ivdA1 GLU 325 HG2 -0.01 -0.00 -0.04 -0.04 2.34 2.25 3ivdA1 GLU 325 HG3 -0.01 0.05 -0.38 -0.04 2.34 1.95 3ivdA1 VAL 326 H -0.03 0.19 -0.11 -0.55 8.24 7.74 3ivdA1 VAL 326 HA -0.03 0.07 0.59 -0.75 4.13 4.01 3ivdA1 VAL 326 HB -0.05 0.10 0.18 -0.04 2.12 2.31 3ivdA1 VAL 326 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 3ivdA1 VAL 326 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.94 3ivdA1 VAL 327 H -0.15 0.45 -0.02 -0.55 8.24 7.97 3ivdA1 VAL 327 HA -0.24 0.11 0.30 -0.75 4.13 3.54 3ivdA1 VAL 327 HB -0.65 -0.06 0.08 -0.04 2.12 1.45 3ivdA1 VAL 327 HG13 -0.92 -0.01 0.01 -0.04 0.97 0.01 3ivdA1 VAL 327 HG23 -0.29 0.04 -0.13 -0.04 0.95 0.53 3ivdA1 GLN 328 H -0.10 0.59 -0.12 -0.55 8.47 8.30 3ivdA1 GLN 328 HA -0.07 -0.04 0.28 -0.75 4.36 3.78 3ivdA1 GLN 328 HB2 -0.03 -0.10 0.06 -0.04 2.15 2.04 3ivdA1 GLN 328 HB3 -0.04 0.06 0.11 -0.04 2.02 2.11 3ivdA1 GLN 328 HG2 -0.04 0.24 0.03 -0.04 2.40 2.60 3ivdA1 GLN 328 HG3 -0.03 -0.06 -0.32 -0.04 2.39 1.94 3ivdA1 GLN 328 HE21 -0.01 -0.08 -0.02 -0.04 6.97 6.81 3ivdA1 GLN 328 HE22 -0.02 0.14 0.05 -0.04 7.69 7.82 3ivdA1 GLN 329 H -0.06 0.25 -0.52 -0.55 8.47 7.60 3ivdA1 GLN 329 HA -0.03 -0.05 0.34 -0.75 4.36 3.87 3ivdA1 GLN 329 HB2 -0.02 0.02 0.10 -0.04 2.15 2.21 3ivdA1 GLN 329 HB3 -0.03 0.11 0.10 -0.04 2.02 2.16 3ivdA1 GLN 329 HG2 -0.01 0.02 -0.58 -0.04 2.40 1.79 3ivdA1 GLN 329 HG3 -0.01 -0.05 -0.01 -0.04 2.39 2.29 3ivdA1 GLN 329 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.89 3ivdA1 GLN 329 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 3ivdA1 THR 330 H -0.02 0.07 0.21 -0.55 8.28 7.99 3ivdA1 THR 330 HA -0.04 0.14 0.66 -0.75 4.39 4.40 3ivdA1 THR 330 HB -0.02 -0.04 0.19 -0.04 4.32 4.41 3ivdA1 THR 330 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 3ivdA1 VAL 331 H -0.06 0.69 0.52 -0.55 8.24 8.84 3ivdA1 VAL 331 HA -0.00 0.21 0.97 -0.75 4.13 4.55 3ivdA1 VAL 331 HB 0.07 -0.02 0.12 -0.04 2.12 2.26 3ivdA1 VAL 331 HG13 0.02 0.03 -0.15 -0.04 0.97 0.83 3ivdA1 VAL 331 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 3ivdA1 ALA 332 H -0.13 0.35 0.31 -0.55 8.40 8.39 3ivdA1 ALA 332 HA -0.21 0.14 0.55 -0.75 4.34 4.06 3ivdA1 ALA 332 HB3 -1.04 0.03 -0.05 -0.04 1.41 0.31 3ivdA1 GLN 333 H -0.21 0.31 0.26 -0.55 8.47 8.28 3ivdA1 GLN 333 HA -0.08 0.27 0.72 -0.75 4.36 4.51 3ivdA1 GLN 333 HB2 -0.04 0.01 0.03 -0.04 2.15 2.11 3ivdA1 GLN 333 HB3 -0.04 -0.04 -0.15 -0.04 2.02 1.73 3ivdA1 GLN 333 HG2 -0.00 -0.03 -0.29 -0.04 2.40 2.04 3ivdA1 GLN 333 HG3 -0.01 0.01 -0.15 -0.04 2.39 2.21 3ivdA1 GLN 333 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 3ivdA1 GLN 333 HE22 0.01 -0.01 -0.11 -0.04 7.69 7.54 3ivdA1 SER 334 H -0.02 0.63 0.29 -0.55 8.46 8.82 3ivdA1 SER 334 HA 0.04 0.17 0.87 -0.75 4.49 4.82 3ivdA1 SER 334 HB2 0.03 -0.01 -0.06 -0.04 3.95 3.88 3ivdA1 SER 334 HB3 0.01 0.09 0.05 -0.04 3.93 4.05 3ivdA1 PRO 335 HA 0.02 0.10 0.55 -0.51 4.44 4.60 3ivdA1 PRO 335 HB2 0.03 0.03 0.02 -0.04 2.28 2.31 3ivdA1 PRO 335 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 3ivdA1 PRO 335 HG2 0.04 0.03 0.02 -0.04 2.03 2.08 3ivdA1 PRO 335 HG3 0.04 0.05 0.04 -0.04 2.03 2.12 3ivdA1 PRO 335 HD2 0.06 0.11 0.23 -0.04 3.68 4.04 3ivdA1 PRO 335 HD3 0.05 0.16 0.14 -0.04 3.65 3.95 3ivdA1 VAL 336 H 0.04 0.18 -0.20 -0.55 8.24 7.71 3ivdA1 VAL 336 HA 0.03 0.18 0.88 -0.75 4.13 4.47 3ivdA1 VAL 336 HB 0.03 0.01 0.07 -0.04 2.12 2.19 3ivdA1 VAL 336 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 3ivdA1 VAL 336 HG23 0.04 0.02 -0.22 -0.04 0.95 0.75 3ivdA1 GLU 337 H 0.03 0.11 0.13 -0.55 8.60 8.33 3ivdA1 GLU 337 HA 0.03 0.18 0.44 -0.75 4.29 4.18 3ivdA1 GLU 337 HB2 0.03 -0.06 0.14 -0.04 2.09 2.15 3ivdA1 GLU 337 HB3 0.03 -0.02 0.11 -0.04 1.99 2.07 3ivdA1 GLU 337 HG2 0.04 0.08 -0.37 -0.04 2.34 2.05 3ivdA1 GLU 337 HG3 0.03 0.00 -0.15 -0.04 2.34 2.18 3ivdA1 LEU 338 H 0.04 0.72 0.31 -0.55 8.37 8.89 3ivdA1 LEU 338 HA 0.06 0.08 0.79 -0.75 4.35 4.52 3ivdA1 LEU 338 HB2 0.06 -0.07 0.18 -0.04 1.64 1.76 3ivdA1 LEU 338 HB3 0.08 -0.07 0.02 -0.04 1.64 1.63 3ivdA1 LEU 338 HG 0.06 0.17 0.02 -0.04 1.64 1.85 3ivdA1 LEU 338 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 3ivdA1 LEU 338 HD23 0.08 -0.01 -0.14 -0.04 0.89 0.78 3ivdA1 LYS 339 H 0.05 0.08 0.25 -0.55 8.42 8.25 3ivdA1 LYS 339 HA 0.05 0.21 0.80 -0.75 4.32 4.62 3ivdA1 LYS 339 HB2 0.05 -0.02 0.11 -0.04 1.87 1.97 3ivdA1 LYS 339 HB3 0.06 0.03 0.13 -0.04 1.79 1.96 3ivdA1 LYS 339 HG2 0.06 0.02 -0.11 -0.04 1.46 1.39 3ivdA1 LYS 339 HG3 0.05 0.11 -0.24 -0.04 1.46 1.33 3ivdA1 LYS 339 HD2 0.05 0.01 0.02 -0.04 1.69 1.73 3ivdA1 LYS 339 HD3 0.06 -0.00 0.03 -0.04 1.68 1.73 3ivdA1 LYS 339 HE2 0.05 0.03 -0.01 -0.04 2.99 3.01 3ivdA1 LYS 339 HE3 0.05 0.01 0.00 -0.04 2.99 3.01 3ivdA1 ARG 340 H 0.06 0.19 0.21 -0.55 8.46 8.37 3ivdA1 ARG 340 HA 0.06 0.03 0.88 -0.75 4.34 4.56 3ivdA1 ARG 340 HB2 0.06 0.17 -0.00 -0.04 1.90 2.09 3ivdA1 ARG 340 HB3 0.02 0.02 -0.22 -0.04 1.80 1.58 3ivdA1 ARG 340 HG2 0.06 -0.22 -0.14 -0.04 1.67 1.33 3ivdA1 ARG 340 HG3 0.06 0.11 -0.54 -0.04 1.67 1.26 3ivdA1 ARG 340 HD2 -0.01 0.23 -0.46 -0.04 3.22 2.94 3ivdA1 ARG 340 HD3 -0.01 0.04 -0.49 -0.04 3.22 2.73 3ivdA1 ALA 341 H 0.09 0.37 0.27 -0.55 8.40 8.58 3ivdA1 ALA 341 HA 0.09 0.05 0.86 -0.75 4.34 4.58 3ivdA1 ALA 341 HB3 0.07 0.04 -0.16 -0.04 1.41 1.32 3ivdA1 TYR 342 H 0.18 0.05 0.20 -0.55 8.29 8.17 3ivdA1 TYR 342 HA 0.03 0.21 0.83 -0.75 4.56 4.87 3ivdA1 TYR 342 HB2 0.01 0.08 -0.07 -0.04 3.06 3.04 3ivdA1 TYR 342 HB3 0.01 0.08 -0.01 -0.04 2.98 3.01 3ivdA1 TYR 342 HD2 0.01 0.12 -0.05 -0.04 7.15 7.18 3ivdA1 TYR 342 HE2 0.01 0.05 -0.14 -0.04 6.85 6.73 3ivdA1 GLY 343 H 0.13 -0.01 0.10 -0.55 8.43 8.10 3ivdA1 GLY 343 HA2 0.03 0.15 0.73 -0.51 4.01 4.41 3ivdA1 GLY 343 HA3 0.12 0.00 0.30 -0.51 4.01 3.92 3ivdA1 GLU 344 H 0.08 0.16 -0.18 -0.55 8.60 8.12 3ivdA1 GLU 344 HA 0.12 0.13 0.47 -0.75 4.29 4.26 3ivdA1 GLU 344 HB2 0.07 0.18 0.26 -0.04 2.09 2.55 3ivdA1 GLU 344 HB3 0.09 -0.06 -0.13 -0.04 1.99 1.85 3ivdA1 GLU 344 HG2 0.07 -0.27 -0.11 -0.04 2.34 1.99 3ivdA1 GLU 344 HG3 0.06 0.32 -0.22 -0.04 2.34 2.46 3ivdA1 SER 345 H 0.06 0.54 0.26 -0.55 8.46 8.78 3ivdA1 SER 345 HA 0.05 -0.02 0.59 -0.75 4.49 4.36 3ivdA1 SER 345 HB2 0.04 0.10 0.05 -0.04 3.95 4.11 3ivdA1 SER 345 HB3 0.04 0.09 0.14 -0.04 3.93 4.16 3ivdA1 ALA 346 H 0.05 0.14 0.29 -0.55 8.40 8.34 3ivdA1 ALA 346 HA 0.05 0.24 0.36 -0.75 4.34 4.23 3ivdA1 ALA 346 HB3 0.06 -0.02 -0.14 -0.04 1.41 1.27 3ivdA1 SER 347 H 0.05 0.16 0.18 -0.55 8.46 8.31 3ivdA1 SER 347 HA 0.05 0.35 0.36 -0.75 4.49 4.50 3ivdA1 SER 347 HB2 0.07 -0.05 0.00 -0.04 3.95 3.93 3ivdA1 SER 347 HB3 0.06 0.18 0.20 -0.04 3.93 4.32 3ivdA1 LEU 348 H 0.07 0.58 0.06 -0.55 8.37 8.53 3ivdA1 LEU 348 HA 0.16 0.04 0.40 -0.75 4.35 4.20 3ivdA1 LEU 348 HB2 0.06 0.09 -0.01 -0.04 1.64 1.74 3ivdA1 LEU 348 HB3 0.09 0.01 -0.09 -0.04 1.64 1.61 3ivdA1 LEU 348 HG 0.06 -0.13 -0.29 -0.04 1.64 1.24 3ivdA1 LEU 348 HD13 -0.06 -0.04 -0.17 -0.04 0.93 0.61 3ivdA1 LEU 348 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.90 3ivdA1 GLY 349 H 0.09 0.13 -0.11 -0.55 8.43 7.98 3ivdA1 GLY 349 HA2 0.12 0.05 0.53 -0.51 4.01 4.21 3ivdA1 GLY 349 HA3 0.07 0.06 0.32 -0.51 4.01 3.95 3ivdA1 ASN 350 H 0.05 0.59 -0.03 -0.55 8.53 8.59 3ivdA1 ASN 350 HA 0.01 0.16 0.53 -0.75 4.76 4.71 3ivdA1 ASN 350 HB2 0.03 0.12 0.22 -0.04 2.88 3.21 3ivdA1 ASN 350 HB3 0.01 -0.14 0.07 -0.04 2.79 2.68 3ivdA1 ASN 350 HD21 0.03 0.40 -0.01 -0.04 7.03 7.41 3ivdA1 ASN 350 HD22 0.03 0.32 0.07 -0.04 7.74 8.12 3ivdA1 LEU 351 H 0.03 0.57 -0.16 -0.55 8.37 8.26 3ivdA1 LEU 351 HA -0.19 0.01 0.39 -0.75 4.35 3.81 3ivdA1 LEU 351 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 3ivdA1 LEU 351 HB3 0.07 0.10 0.17 -0.04 1.64 1.94 3ivdA1 LEU 351 HG -0.18 -0.02 -0.33 -0.04 1.64 1.07 3ivdA1 LEU 351 HD13 -0.46 -0.01 -0.04 -0.04 0.93 0.38 3ivdA1 LEU 351 HD23 0.25 -0.00 -0.07 -0.04 0.89 1.03 3ivdA1 ALA 352 H 0.02 0.57 -0.12 -0.55 8.40 8.33 3ivdA1 ALA 352 HA -0.29 0.02 0.38 -0.75 4.34 3.70 3ivdA1 ALA 352 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 3ivdA1 ALA 353 H -0.03 0.61 -0.31 -0.55 8.40 8.11 3ivdA1 ALA 353 HA -0.04 -0.01 0.22 -0.75 4.34 3.76 3ivdA1 ALA 353 HB3 -0.01 0.07 -0.35 -0.04 1.41 1.08 3ivdA1 ASP 354 H -0.10 0.56 -0.24 -0.55 8.40 8.07 3ivdA1 ASP 354 HA -0.04 -0.03 0.51 -0.75 4.63 4.32 3ivdA1 ASP 354 HB2 -0.24 0.13 0.18 -0.04 2.71 2.74 3ivdA1 ASP 354 HB3 -0.10 -0.02 0.03 -0.04 2.70 2.58 3ivdA1 ALA 355 H -0.28 0.61 -0.23 -0.55 8.40 7.96 3ivdA1 ALA 355 HA -0.07 0.05 0.48 -0.75 4.34 4.05 3ivdA1 ALA 355 HB3 -0.27 0.04 -0.10 -0.04 1.41 1.04 3ivdA1 LEU 356 H -0.08 0.57 -0.18 -0.55 8.37 8.13 3ivdA1 LEU 356 HA 0.02 0.01 0.42 -0.75 4.35 4.05 3ivdA1 LEU 356 HB2 -0.02 0.09 0.03 -0.04 1.64 1.70 3ivdA1 LEU 356 HB3 0.00 -0.03 -0.11 -0.04 1.64 1.46 3ivdA1 LEU 356 HG -0.08 0.22 -0.01 -0.04 1.64 1.73 3ivdA1 LEU 356 HD13 -0.03 -0.04 -0.21 -0.04 0.93 0.60 3ivdA1 LEU 356 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.76 3ivdA1 LEU 357 H -0.01 0.55 -0.22 -0.55 8.37 8.14 3ivdA1 LEU 357 HA 0.02 0.01 0.30 -0.75 4.35 3.93 3ivdA1 LEU 357 HB2 0.01 -0.08 0.01 -0.04 1.64 1.54 3ivdA1 LEU 357 HB3 0.01 0.08 0.12 -0.04 1.64 1.82 3ivdA1 LEU 357 HG 0.03 0.04 -0.25 -0.04 1.64 1.41 3ivdA1 LEU 357 HD13 0.03 0.02 -0.36 -0.04 0.93 0.58 3ivdA1 LEU 357 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 3ivdA1 ALA 358 H 0.04 0.53 -0.23 -0.55 8.40 8.19 3ivdA1 ALA 358 HA 0.04 -0.00 0.30 -0.75 4.34 3.92 3ivdA1 ALA 358 HB3 0.13 0.01 0.11 -0.04 1.41 1.62 3ivdA1 ALA 359 H 0.06 0.48 -0.24 -0.55 8.40 8.16 3ivdA1 ALA 359 HA 0.03 0.03 0.33 -0.75 4.34 3.98 3ivdA1 ALA 359 HB3 0.15 -0.02 0.07 -0.04 1.41 1.57 3ivdA1 ALA 360 H 0.03 0.43 -0.24 -0.55 8.40 8.06 3ivdA1 ALA 360 HA -0.02 -0.03 0.42 -0.75 4.34 3.96 3ivdA1 ALA 360 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 3ivdA1 GLY 361 H 0.01 0.42 -0.15 -0.55 8.43 8.16 3ivdA1 GLY 361 HA2 -0.00 0.06 0.26 -0.51 4.01 3.82 3ivdA1 GLY 361 HA3 -0.01 -0.01 0.19 -0.51 4.01 3.67 3ivdA1 LYS 362 H -0.02 0.07 0.15 -0.55 8.42 8.06 3ivdA1 LYS 362 HA -0.03 -0.01 0.37 -0.75 4.32 3.89 3ivdA1 LYS 362 HB2 -0.02 0.25 -0.26 -0.04 1.87 1.80 3ivdA1 LYS 362 HB3 -0.04 -0.27 0.26 -0.04 1.79 1.69 3ivdA1 LYS 362 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.40 3ivdA1 LYS 362 HG3 -0.03 -0.03 0.09 -0.04 1.46 1.45 3ivdA1 ASN 363 H -0.07 0.10 0.17 -0.55 8.53 8.19 3ivdA1 ASN 363 HA -0.09 0.16 0.55 -0.75 4.76 4.63 3ivdA1 ASN 363 HB2 -0.36 0.01 0.08 -0.04 2.88 2.57 3ivdA1 ASN 363 HB3 -0.38 -0.02 0.17 -0.04 2.79 2.52 3ivdA1 ASN 363 HD21 -0.09 -0.02 0.01 -0.04 7.03 6.89 3ivdA1 ASN 363 HD22 -0.19 0.02 0.03 -0.04 7.74 7.55 3ivdA1 THR 364 H -0.01 0.54 -0.34 -0.55 8.28 7.93 3ivdA1 THR 364 HA 0.10 -0.06 0.28 -0.75 4.39 3.95 3ivdA1 THR 364 HB 0.03 0.07 -0.06 -0.04 4.32 4.32 3ivdA1 THR 364 HG23 0.06 -0.06 -0.30 -0.04 1.22 0.89 3ivdA1 GLN 365 H 0.13 0.61 0.39 -0.55 8.47 9.04 3ivdA1 GLN 365 HA 0.06 0.19 0.76 -0.75 4.36 4.61 3ivdA1 GLN 365 HB2 0.18 -0.00 0.15 -0.04 2.15 2.44 3ivdA1 GLN 365 HB3 0.13 -0.06 0.05 -0.04 2.02 2.10 3ivdA1 GLN 365 HG2 0.08 -0.00 0.00 -0.04 2.40 2.44 3ivdA1 GLN 365 HG3 0.11 0.21 0.06 -0.04 2.39 2.73 3ivdA1 GLN 365 HE21 0.09 -0.01 0.05 -0.04 6.97 7.06 3ivdA1 GLN 365 HE22 0.12 0.01 0.02 -0.04 7.69 7.80 3ivdA1 LEU 366 H 0.08 0.31 0.28 -0.55 8.37 8.50 3ivdA1 LEU 366 HA 0.03 0.12 0.54 -0.75 4.35 4.29 3ivdA1 LEU 366 HB2 0.01 -0.03 0.06 -0.04 1.64 1.64 3ivdA1 LEU 366 HB3 0.02 0.13 -0.18 -0.04 1.64 1.56 3ivdA1 LEU 366 HG 0.05 -0.01 -0.01 -0.04 1.64 1.63 3ivdA1 LEU 366 HD13 0.00 -0.00 -0.30 -0.04 0.93 0.59 3ivdA1 LEU 366 HD23 -0.06 -0.00 -0.17 -0.04 0.89 0.61 3ivdA1 ALA 367 H 0.02 0.13 0.22 -0.55 8.40 8.23 3ivdA1 ALA 367 HA 0.04 0.29 1.09 -0.75 4.34 5.00 3ivdA1 ALA 367 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 3ivdA1 LEU 368 H 0.03 0.65 0.41 -0.55 8.37 8.91 3ivdA1 LEU 368 HA 0.01 0.36 1.04 -0.75 4.35 5.01 3ivdA1 LEU 368 HB2 0.19 -0.05 0.08 -0.04 1.64 1.82 3ivdA1 LEU 368 HB3 0.08 0.01 0.01 -0.04 1.64 1.70 3ivdA1 LEU 368 HG 0.06 -0.10 -0.42 -0.04 1.64 1.14 3ivdA1 LEU 368 HD13 0.08 -0.00 -0.11 -0.04 0.93 0.86 3ivdA1 LEU 368 HD23 -0.00 0.04 -0.09 -0.04 0.89 0.79 3ivdA1 THR 369 H -0.02 0.70 0.33 -0.55 8.28 8.73 3ivdA1 THR 369 HA -0.07 0.03 0.58 -0.75 4.39 4.17 3ivdA1 THR 369 HB -0.02 0.06 -0.22 -0.04 4.32 4.10 3ivdA1 THR 369 HG23 0.03 0.03 -0.21 -0.04 1.22 1.02 3ivdA1 ASN 370 H -0.01 0.08 0.15 -0.55 8.53 8.19 3ivdA1 ASN 370 HA -0.08 0.23 0.66 -0.75 4.76 4.82 3ivdA1 ASN 370 HB2 0.08 0.05 0.01 -0.04 2.88 2.98 3ivdA1 ASN 370 HB3 -0.01 0.07 -0.00 -0.04 2.79 2.81 3ivdA1 ASN 370 HD21 -0.33 0.03 -0.11 -0.04 7.03 6.58 3ivdA1 ASN 370 HD22 -0.03 0.06 -0.16 -0.04 7.74 7.57 3ivdA1 SER 371 H -0.00 0.43 0.25 -0.55 8.46 8.59 3ivdA1 SER 371 HA 0.08 0.01 0.42 -0.75 4.49 4.24 3ivdA1 SER 371 HB2 -0.12 0.02 0.26 -0.04 3.95 4.07 3ivdA1 SER 371 HB3 0.15 0.09 0.23 -0.04 3.93 4.36 3ivdA1 GLY 372 H 0.13 0.13 -0.08 -0.55 8.43 8.06 3ivdA1 GLY 372 HA2 0.20 0.15 0.40 -0.51 4.01 4.25 3ivdA1 GLY 372 HA3 0.16 0.04 0.25 -0.51 4.01 3.95 3ivdA1 GLY 373 H 0.04 0.24 -0.58 -0.55 8.43 7.59 3ivdA1 GLY 373 HA2 0.02 0.09 0.54 -0.51 4.01 4.16 3ivdA1 GLY 373 HA3 -0.01 -0.12 0.27 -0.51 4.01 3.65 3ivdA1 ILE 374 H 0.10 0.42 -0.42 -0.55 8.25 7.79 3ivdA1 ILE 374 HA -0.11 0.28 0.89 -0.75 4.18 4.49 3ivdA1 ILE 374 HB 0.04 0.07 0.12 -0.04 1.89 2.08 3ivdA1 ILE 374 HG12 0.27 0.02 -0.23 -0.04 1.49 1.51 3ivdA1 ILE 374 HG13 0.13 0.06 -0.10 -0.04 1.21 1.27 3ivdA1 ILE 374 HG23 -0.21 -0.03 -0.12 -0.04 0.93 0.52 3ivdA1 ILE 374 HD13 0.17 -0.03 -0.16 -0.04 0.88 0.82 3ivdA1 ARG 375 H -0.20 0.59 0.33 -0.55 8.46 8.63 3ivdA1 ARG 375 HA -0.04 0.17 0.36 -0.75 4.34 4.07 3ivdA1 ARG 375 HB2 -0.18 0.25 0.04 -0.04 1.90 1.98 3ivdA1 ARG 375 HB3 -0.15 -0.07 0.08 -0.04 1.80 1.62 3ivdA1 ARG 375 HG2 0.03 0.15 -0.27 -0.04 1.67 1.54 3ivdA1 ARG 375 HG3 -0.25 -0.12 -0.14 -0.04 1.67 1.11 3ivdA1 ARG 375 HD2 0.04 0.08 -0.49 -0.04 3.22 2.81 3ivdA1 ARG 375 HD3 0.33 0.03 -0.13 -0.04 3.22 3.41 3ivdA1 ASN 376 H -0.14 0.19 0.09 -0.55 8.53 8.12 3ivdA1 ASN 376 HA 0.00 0.09 0.56 -0.75 4.76 4.65 3ivdA1 ASN 376 HB2 -0.10 0.12 -0.48 -0.04 2.88 2.38 3ivdA1 ASN 376 HB3 -0.08 0.05 -0.25 -0.04 2.79 2.47 3ivdA1 ASN 376 HD21 0.02 -0.05 0.04 -0.04 7.03 6.99 3ivdA1 ASN 376 HD22 -0.09 -0.00 -0.07 -0.04 7.74 7.54 3ivdA1 GLU 377 H 0.02 0.11 0.11 -0.55 8.60 8.29 3ivdA1 GLU 377 HA -0.00 0.13 0.71 -0.75 4.29 4.37 3ivdA1 GLU 377 HB2 0.03 -0.04 0.05 -0.04 2.09 2.09 3ivdA1 GLU 377 HB3 0.03 0.08 -0.00 -0.04 1.99 2.06 3ivdA1 GLU 377 HG2 0.05 -0.01 0.01 -0.04 2.34 2.35 3ivdA1 GLU 377 HG3 0.05 -0.07 0.10 -0.04 2.34 2.37 3ivdA1 ILE 378 H 0.01 0.33 0.21 -0.55 8.25 8.25 3ivdA1 ILE 378 HA 0.00 0.21 0.80 -0.75 4.18 4.44 3ivdA1 ILE 378 HB 0.04 -0.11 0.15 -0.04 1.89 1.93 3ivdA1 ILE 378 HG12 0.00 0.10 -0.12 -0.04 1.49 1.44 3ivdA1 ILE 378 HG13 -0.02 -0.01 -0.22 -0.04 1.21 0.92 3ivdA1 ILE 378 HG23 0.02 0.04 -0.12 -0.04 0.93 0.83 3ivdA1 ILE 378 HD13 0.14 -0.02 -0.10 -0.04 0.88 0.86 3ivdA1 PRO 379 HA 0.02 -0.03 0.40 -0.51 4.44 4.31 3ivdA1 PRO 379 HB2 0.01 0.17 -0.08 -0.04 2.28 2.34 3ivdA1 PRO 379 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 3ivdA1 PRO 379 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 3ivdA1 PRO 379 HG3 0.02 0.02 0.00 -0.04 2.03 2.03 3ivdA1 PRO 379 HD2 0.00 0.08 0.11 -0.04 3.68 3.83 3ivdA1 PRO 379 HD3 0.01 0.23 0.11 -0.04 3.65 3.96 3ivdA1 ALA 380 H 0.02 0.00 0.04 -0.55 8.40 7.91 3ivdA1 ALA 380 HA 0.01 0.16 0.17 -0.75 4.34 3.93 3ivdA1 ALA 380 HB3 0.02 -0.03 -0.13 -0.04 1.41 1.23 3ivdA1 GLY 381 H 0.00 0.62 0.26 -0.55 8.43 8.76 3ivdA1 GLY 381 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.78 3ivdA1 GLY 381 HA3 -0.00 0.14 0.73 -0.51 4.01 4.36 3ivdA1 ALA 382 H -0.01 0.09 0.15 -0.55 8.40 8.09 3ivdA1 ALA 382 HA -0.04 0.11 0.66 -0.75 4.34 4.31 3ivdA1 ALA 382 HB3 -0.02 0.00 0.11 -0.04 1.41 1.45 3ivdA1 ILE 383 H -0.09 0.71 0.30 -0.55 8.25 8.63 3ivdA1 ILE 383 HA -0.04 0.14 0.75 -0.75 4.18 4.27 3ivdA1 ILE 383 HB -0.19 -0.11 -0.09 -0.04 1.89 1.46 3ivdA1 ILE 383 HG12 -0.03 0.08 -0.18 -0.04 1.49 1.31 3ivdA1 ILE 383 HG13 -0.07 0.10 -0.31 -0.04 1.21 0.89 3ivdA1 ILE 383 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.68 3ivdA1 ILE 383 HD13 -0.12 -0.02 -0.26 -0.04 0.88 0.44 3ivdA1 THR 384 H -0.04 0.10 0.08 -0.55 8.28 7.88 3ivdA1 THR 384 HA -0.05 0.32 0.78 -0.75 4.39 4.69 3ivdA1 THR 384 HB -0.07 0.41 0.04 -0.04 4.32 4.66 3ivdA1 THR 384 HG23 -0.03 0.00 -0.20 -0.04 1.22 0.95 3ivdA1 GLY 386 HA2 -0.36 -0.09 0.36 -0.51 4.01 3.41 3ivdA1 GLY 386 HA3 -0.44 0.03 0.18 -0.51 4.01 3.27 3ivdA1 GLY 387 H -0.05 0.27 -0.89 -0.55 8.43 7.21 3ivdA1 GLY 387 HA2 0.01 0.04 0.48 -0.51 4.01 4.03 3ivdA1 GLY 387 HA3 -0.00 0.05 0.32 -0.51 4.01 3.87 3ivdA1 VAL 388 H -0.01 0.53 0.19 -0.55 8.24 8.41 3ivdA1 VAL 388 HA 0.15 0.07 0.35 -0.75 4.13 3.95 3ivdA1 VAL 388 HB 0.04 0.03 -0.01 -0.04 2.12 2.14 3ivdA1 VAL 388 HG13 0.27 -0.01 -0.12 -0.04 0.97 1.07 3ivdA1 VAL 388 HG23 0.12 0.05 -0.05 -0.04 0.95 1.03 3ivdA1 ILE 389 H -0.13 0.15 -0.24 -0.55 8.25 7.48 3ivdA1 ILE 389 HA -0.21 0.13 0.39 -0.75 4.18 3.73 3ivdA1 ILE 389 HB -0.20 0.04 0.11 -0.04 1.89 1.80 3ivdA1 ILE 389 HG12 -1.74 -0.01 -0.03 -0.04 1.49 -0.33 3ivdA1 ILE 389 HG13 -0.57 -0.03 -0.05 -0.04 1.21 0.52 3ivdA1 ILE 389 HG23 -0.22 -0.00 -0.10 -0.04 0.93 0.57 3ivdA1 ILE 389 HD13 -0.41 0.02 -0.02 -0.04 0.88 0.43 3ivdA1 SER 390 H -0.03 0.57 -0.21 -0.55 8.46 8.25 3ivdA1 SER 390 HA -0.15 0.12 0.25 -0.75 4.49 3.96 3ivdA1 SER 390 HB2 -0.05 0.17 0.12 -0.04 3.95 4.15 3ivdA1 SER 390 HB3 -0.13 -0.00 -0.04 -0.04 3.93 3.71 3ivdA1 THR 391 H -0.11 0.31 -0.49 -0.55 8.28 7.45 3ivdA1 THR 391 HA -0.26 -0.06 0.59 -0.75 4.39 3.91 3ivdA1 THR 391 HB -0.28 0.10 0.10 -0.04 4.32 4.20 3ivdA1 THR 391 HG23 -1.11 -0.04 -0.10 -0.04 1.22 -0.06 3ivdA1 PHE 392 H 0.01 0.48 -0.17 -0.55 8.34 8.10 3ivdA1 PHE 392 HA 0.07 0.31 0.96 -0.75 4.62 5.21 3ivdA1 PHE 392 HB2 0.11 0.01 0.17 -0.04 3.15 3.40 3ivdA1 PHE 392 HB3 0.12 -0.17 0.11 -0.04 3.06 3.08 3ivdA1 PHE 392 HD2 0.07 0.09 -0.02 -0.04 7.28 7.38 3ivdA1 PHE 392 HE2 0.05 -0.01 -0.09 -0.04 7.38 7.29 3ivdA1 PHE 392 HZ 0.04 0.03 -0.04 -0.04 7.32 7.30 3ivdA1 PRO 393 HA -0.08 0.10 0.33 -0.51 4.44 4.28 3ivdA1 PRO 393 HB2 -0.38 -0.23 0.05 -0.04 2.28 1.68 3ivdA1 PRO 393 HB3 -0.25 0.25 0.05 -0.04 2.02 2.02 3ivdA1 PRO 393 HG2 -1.16 -0.09 -0.09 -0.04 2.03 0.65 3ivdA1 PRO 393 HG3 -0.43 0.12 -0.07 -0.04 2.03 1.61 3ivdA1 PRO 393 HD2 -0.19 0.17 0.08 -0.04 3.68 3.71 3ivdA1 PRO 393 HD3 -0.19 0.21 -0.77 -0.04 3.65 2.85 3ivdA1 PHE 394 H 0.12 0.12 -0.29 -0.55 8.34 7.74 3ivdA1 PHE 394 HA -0.10 0.19 0.45 -0.75 4.62 4.41 3ivdA1 PHE 394 HB2 -0.05 -0.07 0.08 -0.04 3.15 3.07 3ivdA1 PHE 394 HB3 -0.12 -0.01 -0.03 -0.04 3.06 2.87 3ivdA1 PHE 394 HD2 -0.05 0.03 0.03 -0.04 7.28 7.25 3ivdA1 PHE 394 HE2 0.08 0.05 -0.04 -0.04 7.38 7.43 3ivdA1 PHE 394 HZ -0.02 0.08 -0.06 -0.04 7.32 7.28 3ivdA1 PRO 395 HA -1.79 0.10 0.57 -0.51 4.44 2.81 3ivdA1 PRO 395 HB2 -0.30 -0.03 0.23 -0.04 2.28 2.14 3ivdA1 PRO 395 HB3 -0.42 0.06 0.14 -0.04 2.02 1.76 3ivdA1 PRO 395 HG2 -0.10 0.04 0.14 -0.04 2.03 2.07 3ivdA1 PRO 395 HG3 -0.09 0.07 0.13 -0.04 2.03 2.09 3ivdA1 PRO 395 HD2 0.01 0.04 0.16 -0.04 3.68 3.85 3ivdA1 PRO 395 HD3 -0.15 0.19 0.19 -0.04 3.65 3.84 3ivdA1 ASN 396 H -0.05 0.46 -0.63 -0.55 8.53 7.77 3ivdA1 ASN 396 HA 0.03 0.11 0.83 -0.75 4.76 4.98 3ivdA1 ASN 396 HB2 0.06 0.06 0.15 -0.04 2.88 3.11 3ivdA1 ASN 396 HB3 0.05 -0.19 0.02 -0.04 2.79 2.64 3ivdA1 ASN 396 HD21 -0.54 0.09 -0.02 -0.04 7.03 6.52 3ivdA1 ASN 396 HD22 -0.10 0.04 0.02 -0.04 7.74 7.65 3ivdA1 GLU 397 H 0.12 0.11 0.17 -0.55 8.60 8.45 3ivdA1 GLU 397 HA 0.25 0.34 0.42 -0.75 4.29 4.55 3ivdA1 GLU 397 HB2 0.11 -0.09 0.04 -0.04 2.09 2.12 3ivdA1 GLU 397 HB3 0.14 0.37 0.06 -0.04 1.99 2.51 3ivdA1 GLU 397 HG2 0.39 -0.05 -0.15 -0.04 2.34 2.49 3ivdA1 GLU 397 HG3 0.29 0.03 -0.08 -0.04 2.34 2.55 3ivdA1 LEU 398 H 0.18 0.55 0.35 -0.55 8.37 8.91 3ivdA1 LEU 398 HA 0.07 0.15 0.64 -0.75 4.35 4.46 3ivdA1 LEU 398 HB2 0.25 0.01 0.13 -0.04 1.64 1.99 3ivdA1 LEU 398 HB3 0.16 -0.06 0.19 -0.04 1.64 1.89 3ivdA1 LEU 398 HG 0.04 0.02 -0.21 -0.04 1.64 1.45 3ivdA1 LEU 398 HD13 0.07 0.04 0.06 -0.04 0.93 1.06 3ivdA1 LEU 398 HD23 0.02 -0.00 -0.16 -0.04 0.89 0.70 3ivdA1 VAL 399 H 0.02 0.65 0.38 -0.55 8.24 8.73 3ivdA1 VAL 399 HA 0.02 0.37 1.00 -0.75 4.13 4.76 3ivdA1 VAL 399 HB -0.03 -0.14 -0.17 -0.04 2.12 1.74 3ivdA1 VAL 399 HG13 0.01 0.01 -0.18 -0.04 0.97 0.77 3ivdA1 VAL 399 HG23 0.00 0.01 -0.29 -0.04 0.95 0.63 3ivdA1 THR 400 H 0.02 0.56 0.27 -0.55 8.28 8.58 3ivdA1 THR 400 HA 0.04 0.33 0.95 -0.75 4.39 4.96 3ivdA1 THR 400 HB 0.06 0.07 0.17 -0.04 4.32 4.57 3ivdA1 THR 400 HG23 0.03 -0.00 -0.07 -0.04 1.22 1.13 3ivdA1 GLU 402 HA -0.11 0.10 0.44 -0.75 4.29 3.97 3ivdA1 GLU 402 HB2 -0.08 -0.09 -0.01 -0.04 2.09 1.88 3ivdA1 GLU 402 HB3 -0.15 -0.06 -0.08 -0.04 1.99 1.65 3ivdA1 GLU 402 HG2 -0.68 -0.02 -0.09 -0.04 2.34 1.52 3ivdA1 GLU 402 HG3 -0.13 0.07 -0.01 -0.04 2.34 2.23 3ivdA1 LEU 403 H 0.01 0.53 0.30 -0.55 8.37 8.66 3ivdA1 LEU 403 HA -0.00 0.16 0.82 -0.75 4.35 4.57 3ivdA1 LEU 403 HB2 0.02 -0.03 -0.01 -0.04 1.64 1.58 3ivdA1 LEU 403 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.52 3ivdA1 LEU 403 HG 0.04 0.06 -0.29 -0.04 1.64 1.41 3ivdA1 LEU 403 HD13 -0.10 -0.02 -0.19 -0.04 0.93 0.58 3ivdA1 LEU 403 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 3ivdA1 THR 404 H 0.01 0.11 0.13 -0.55 8.28 7.98 3ivdA1 THR 404 HA 0.06 0.34 0.77 -0.75 4.39 4.80 3ivdA1 THR 404 HB 0.03 0.28 0.20 -0.04 4.32 4.79 3ivdA1 THR 404 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.19 3ivdA1 GLY 405 H 0.21 0.65 0.20 -0.55 8.43 8.94 3ivdA1 GLY 405 HA2 0.04 0.01 0.33 -0.51 4.01 3.88 3ivdA1 GLY 405 HA3 0.18 0.24 0.07 -0.51 4.01 3.99 3ivdA1 LYS 406 H 0.04 0.45 -0.11 -0.55 8.42 8.24 3ivdA1 LYS 406 HA 0.00 0.09 0.40 -0.75 4.32 4.05 3ivdA1 LYS 406 HB2 0.01 0.05 0.12 -0.04 1.87 2.01 3ivdA1 LYS 406 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 3ivdA1 LYS 406 HG2 -0.01 0.01 -0.11 -0.04 1.46 1.31 3ivdA1 LYS 406 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 3ivdA1 LYS 406 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 3ivdA1 LYS 406 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 3ivdA1 LYS 406 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 3ivdA1 LYS 406 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 3ivdA1 GLN 407 H -0.01 0.09 -0.20 -0.55 8.47 7.81 3ivdA1 GLN 407 HA -0.05 0.05 0.56 -0.75 4.36 4.17 3ivdA1 GLN 407 HB2 -0.03 0.04 0.11 -0.04 2.15 2.22 3ivdA1 GLN 407 HB3 -0.08 0.04 -0.07 -0.04 2.02 1.87 3ivdA1 GLN 407 HG2 -0.04 0.02 0.03 -0.04 2.40 2.37 3ivdA1 GLN 407 HG3 -0.02 -0.08 0.01 -0.04 2.39 2.26 3ivdA1 GLN 407 HE21 -0.01 0.15 0.00 -0.04 6.97 7.07 3ivdA1 GLN 407 HE22 -0.02 -0.04 0.01 -0.04 7.69 7.60 3ivdA1 LEU 408 H -0.05 0.57 -0.20 -0.55 8.37 8.15 3ivdA1 LEU 408 HA -0.15 -0.01 0.31 -0.75 4.35 3.75 3ivdA1 LEU 408 HB2 -0.11 0.11 0.03 -0.04 1.64 1.63 3ivdA1 LEU 408 HB3 -0.13 -0.00 -0.17 -0.04 1.64 1.30 3ivdA1 LEU 408 HG -0.05 0.10 -0.19 -0.04 1.64 1.45 3ivdA1 LEU 408 HD13 -0.36 -0.02 -0.15 -0.04 0.93 0.36 3ivdA1 LEU 408 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.61 3ivdA1 ARG 409 H -0.05 0.45 -0.35 -0.55 8.46 7.96 3ivdA1 ARG 409 HA -0.04 0.06 0.37 -0.75 4.34 3.98 3ivdA1 ARG 409 HB2 -0.03 0.06 0.05 -0.04 1.90 1.94 3ivdA1 ARG 409 HB3 -0.02 0.02 0.05 -0.04 1.80 1.81 3ivdA1 ARG 409 HG2 -0.01 0.01 -0.11 -0.04 1.67 1.53 3ivdA1 ARG 409 HG3 -0.01 -0.00 -0.02 -0.04 1.67 1.59 3ivdA1 ARG 409 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.10 3ivdA1 ARG 409 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.08 3ivdA1 SER 410 H -0.04 0.40 -0.18 -0.55 8.46 8.10 3ivdA1 SER 410 HA -0.01 0.03 0.55 -0.75 4.49 4.31 3ivdA1 SER 410 HB2 -0.03 -0.04 0.11 -0.04 3.95 3.95 3ivdA1 SER 410 HB3 -0.04 0.11 0.21 -0.04 3.93 4.17 3ivdA1 LEU 411 H -0.07 0.46 -0.32 -0.55 8.37 7.89 3ivdA1 LEU 411 HA 0.13 -0.06 0.29 -0.75 4.35 3.95 3ivdA1 LEU 411 HB2 -0.13 0.27 0.10 -0.04 1.64 1.84 3ivdA1 LEU 411 HB3 -0.04 -0.08 0.05 -0.04 1.64 1.53 3ivdA1 LEU 411 HG -0.24 0.18 -0.05 -0.04 1.64 1.49 3ivdA1 LEU 411 HD13 -0.85 -0.01 -0.17 -0.04 0.93 -0.14 3ivdA1 LEU 411 HD23 -0.25 -0.07 -0.14 -0.04 0.89 0.39 3ivdA1 GLU 413 HA -0.03 -0.16 0.28 -0.75 4.29 3.62 3ivdA1 GLU 413 HB2 -0.00 0.15 0.15 -0.04 2.09 2.35 3ivdA1 GLU 413 HB3 -0.01 -0.12 -0.10 -0.04 1.99 1.72 3ivdA1 GLU 413 HG2 -0.00 0.13 0.04 -0.04 2.34 2.46 3ivdA1 GLU 413 HG3 -0.00 0.13 0.03 -0.04 2.34 2.45 3ivdA1 HIS 414 H 0.06 0.66 -0.70 -0.55 8.41 7.89 3ivdA1 HIS 414 HA -0.15 -0.04 0.53 -0.75 4.63 4.21 3ivdA1 HIS 414 HB2 -0.18 0.01 0.11 -0.04 3.26 3.15 3ivdA1 HIS 414 HB3 -0.30 0.07 0.12 -0.04 3.20 3.05 3ivdA1 HIS 414 HD2 -2.71 -0.01 -0.26 -0.04 6.97 3.95 3ivdA1 HIS 414 HE1 -0.12 -0.09 0.01 -0.04 7.75 7.51 3ivdA1 GLY 415 H 0.14 0.70 0.25 -0.55 8.43 8.97 3ivdA1 GLY 415 HA2 0.01 0.26 0.48 -0.51 4.01 4.25 3ivdA1 GLY 415 HA3 0.07 -0.05 0.31 -0.51 4.01 3.83 3ivdA1 ALA 416 H -0.18 0.20 -0.30 -0.55 8.40 7.57 3ivdA1 ALA 416 HA -0.82 0.06 0.29 -0.75 4.34 3.12 3ivdA1 ALA 416 HB3 -0.22 0.01 -0.03 -0.04 1.41 1.12 3ivdA1 SER 417 H -0.21 0.38 -0.51 -0.55 8.46 7.58 3ivdA1 SER 417 HA -0.08 0.02 0.53 -0.75 4.49 4.21 3ivdA1 SER 417 HB2 -0.10 -0.10 0.16 -0.04 3.95 3.87 3ivdA1 SER 417 HB3 -0.14 0.07 0.19 -0.04 3.93 4.01 3ivdA1 LEU 418 H -0.22 0.52 -0.40 -0.55 8.37 7.71 3ivdA1 LEU 418 HA -0.16 0.03 0.26 -0.75 4.35 3.73 3ivdA1 LEU 418 HB2 -0.01 0.18 -0.02 -0.04 1.64 1.75 3ivdA1 LEU 418 HB3 0.01 -0.07 0.15 -0.04 1.64 1.69 3ivdA1 LEU 418 HG -0.04 0.25 -0.31 -0.04 1.64 1.50 3ivdA1 LEU 418 HD13 0.12 -0.04 0.01 -0.04 0.93 0.98 3ivdA1 LEU 418 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 3ivdA1 SER 419 H -0.17 0.12 -0.57 -0.55 8.46 7.30 3ivdA1 SER 419 HA 0.02 0.06 0.47 -0.75 4.49 4.28 3ivdA1 SER 419 HB2 0.07 -0.06 0.03 -0.04 3.95 3.95 3ivdA1 SER 419 HB3 -0.04 -0.00 0.06 -0.04 3.93 3.91 3ivdA1 ASN 420 H -0.16 0.10 -0.25 -0.55 8.53 7.67 3ivdA1 ASN 420 HA 0.18 0.19 0.73 -0.75 4.76 5.10 3ivdA1 ASN 420 HB2 0.05 0.10 0.03 -0.04 2.88 3.03 3ivdA1 ASN 420 HB3 0.22 -0.11 0.17 -0.04 2.79 3.04 3ivdA1 ASN 420 HD21 0.16 -0.10 -0.10 -0.04 7.03 6.95 3ivdA1 ASN 420 HD22 0.20 -0.04 0.01 -0.04 7.74 7.87 3ivdA1 GLY 421 H -0.26 0.06 -0.26 -0.55 8.43 7.42 3ivdA1 GLY 421 HA2 -0.68 0.07 0.37 -0.51 4.01 3.26 3ivdA1 GLY 421 HA3 -1.28 0.03 0.47 -0.51 4.01 2.73 3ivdA1 VAL 422 H -0.23 0.55 0.28 -0.55 8.24 8.29 3ivdA1 VAL 422 HA -0.07 0.03 0.58 -0.75 4.13 3.92 3ivdA1 VAL 422 HB -0.08 0.03 -0.08 -0.04 2.12 1.95 3ivdA1 VAL 422 HG13 -0.23 0.00 -0.22 -0.04 0.97 0.48 3ivdA1 VAL 422 HG23 -0.02 0.00 -0.48 -0.04 0.95 0.42 3ivdA1 LEU 423 H 0.00 0.08 0.11 -0.55 8.37 8.01 3ivdA1 LEU 423 HA -0.11 0.07 0.83 -0.75 4.35 4.39 3ivdA1 LEU 423 HB2 -0.04 -0.02 0.03 -0.04 1.64 1.56 3ivdA1 LEU 423 HB3 -0.07 0.07 -0.01 -0.04 1.64 1.59 3ivdA1 LEU 423 HG -0.20 -0.00 0.03 -0.04 1.64 1.42 3ivdA1 LEU 423 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 3ivdA1 LEU 423 HD23 -0.72 -0.02 -0.14 -0.04 0.89 -0.03 3ivdA1 GLN 424 H -0.03 0.53 0.30 -0.55 8.47 8.72 3ivdA1 GLN 424 HA 0.01 0.10 0.69 -0.75 4.36 4.40 3ivdA1 GLN 424 HB2 0.02 -0.05 0.03 -0.04 2.15 2.11 3ivdA1 GLN 424 HB3 0.03 0.00 -0.04 -0.04 2.02 1.97 3ivdA1 GLN 424 HG2 0.02 0.06 -0.08 -0.04 2.40 2.36 3ivdA1 GLN 424 HG3 0.06 -0.05 -0.02 -0.04 2.39 2.34 3ivdA1 GLN 424 HE21 0.05 0.41 0.05 -0.04 6.97 7.44 3ivdA1 GLN 424 HE22 0.03 0.05 -0.03 -0.04 7.69 7.71 3ivdA1 VAL 425 H 0.01 0.19 0.11 -0.55 8.24 8.01 3ivdA1 VAL 425 HA -0.00 0.34 1.12 -0.75 4.13 4.84 3ivdA1 VAL 425 HB -0.00 -0.02 0.05 -0.04 2.12 2.10 3ivdA1 VAL 425 HG13 -0.00 0.02 -0.35 -0.04 0.97 0.59 3ivdA1 VAL 425 HG23 0.01 0.03 -0.20 -0.04 0.95 0.75 3ivdA1 SER 426 H 0.00 0.26 0.27 -0.55 8.46 8.45 3ivdA1 SER 426 HA -0.01 0.10 0.53 -0.75 4.49 4.35 3ivdA1 SER 426 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 3ivdA1 SER 426 HB3 -0.00 0.06 -0.06 -0.04 3.93 3.89 3ivdA1 LYS 427 H 0.01 0.08 0.16 -0.55 8.42 8.12 3ivdA1 LYS 427 HA 0.02 0.07 0.45 -0.75 4.32 4.10 3ivdA1 LYS 427 HB2 0.02 -0.01 0.14 -0.04 1.87 1.98 3ivdA1 LYS 427 HB3 0.02 0.03 0.13 -0.04 1.79 1.93 3ivdA1 LYS 427 HG2 0.02 0.04 -0.20 -0.04 1.46 1.29 3ivdA1 LYS 427 HG3 0.02 -0.03 0.02 -0.04 1.46 1.44 3ivdA1 LYS 427 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 3ivdA1 LYS 427 HD3 0.03 0.04 -0.04 -0.04 1.68 1.66 3ivdA1 LYS 427 HE2 0.03 -0.07 -0.01 -0.04 2.99 2.90 3ivdA1 LYS 427 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 3ivdA1 GLY 428 H 0.02 0.16 0.13 -0.55 8.43 8.19 3ivdA1 GLY 428 HA2 0.02 -0.06 0.40 -0.51 4.01 3.85 3ivdA1 GLY 428 HA3 0.02 0.26 0.89 -0.51 4.01 4.66 3ivdA1 LEU 429 H 0.01 0.54 -0.23 -0.55 8.37 8.14 3ivdA1 LEU 429 HA -0.01 0.24 0.99 -0.75 4.35 4.81 3ivdA1 LEU 429 HB2 -0.01 -0.06 0.04 -0.04 1.64 1.57 3ivdA1 LEU 429 HB3 -0.00 0.03 0.08 -0.04 1.64 1.70 3ivdA1 LEU 429 HG -0.02 0.03 -0.11 -0.04 1.64 1.50 3ivdA1 LEU 429 HD13 -0.07 0.06 -0.05 -0.04 0.93 0.83 3ivdA1 LEU 429 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.71 3ivdA1 GLU 430 H -0.01 0.68 0.28 -0.55 8.60 9.01 3ivdA1 GLU 430 HA 0.01 0.46 0.85 -0.75 4.29 4.86 3ivdA1 GLU 430 HB2 0.01 -0.06 -0.13 -0.04 2.09 1.87 3ivdA1 GLU 430 HB3 0.01 -0.11 0.04 -0.04 1.99 1.89 3ivdA1 GLU 430 HG2 0.02 0.11 0.08 -0.04 2.34 2.52 3ivdA1 GLU 430 HG3 0.02 0.05 0.10 -0.04 2.34 2.46 3ivdA1 LYS 432 HA 0.07 0.05 0.49 -0.75 4.32 4.18 3ivdA1 LYS 432 HB2 0.02 -0.14 0.18 -0.04 1.87 1.89 3ivdA1 LYS 432 HB3 0.00 -0.01 0.03 -0.04 1.79 1.78 3ivdA1 LYS 432 HG2 0.01 0.01 0.05 -0.04 1.46 1.48 3ivdA1 LYS 432 HG3 0.02 0.01 -0.02 -0.04 1.46 1.42 3ivdA1 LYS 432 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 3ivdA1 LYS 432 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 3ivdA1 LYS 432 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 3ivdA1 LYS 432 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 3ivdA1 TYR 433 H 0.00 0.52 0.46 -0.55 8.29 8.72 3ivdA1 TYR 433 HA -0.00 0.23 1.15 -0.75 4.56 5.18 3ivdA1 TYR 433 HB2 -0.01 0.01 -0.11 -0.04 3.06 2.92 3ivdA1 TYR 433 HB3 -0.00 0.03 -0.13 -0.04 2.98 2.83 3ivdA1 TYR 433 HD2 -0.01 0.03 -0.18 -0.04 7.15 6.95 3ivdA1 TYR 433 HE2 -0.01 0.06 -0.10 -0.04 6.85 6.76 3ivdA1 ASP 434 H 0.13 0.71 0.28 -0.55 8.40 8.98 3ivdA1 ASP 434 HA -0.16 -0.04 0.99 -0.75 4.63 4.67 3ivdA1 ASP 434 HB2 -0.03 0.07 -0.12 -0.04 2.71 2.59 3ivdA1 ASP 434 HB3 0.01 0.11 0.19 -0.04 2.70 2.97 3ivdA1 SER 435 H -0.11 0.10 0.15 -0.55 8.46 8.04 3ivdA1 SER 435 HA 0.15 0.22 0.30 -0.75 4.49 4.40 3ivdA1 SER 435 HB2 0.09 0.07 0.15 -0.04 3.95 4.21 3ivdA1 SER 435 HB3 0.23 0.05 0.10 -0.04 3.93 4.26 3ivdA1 SER 436 H -0.01 -0.07 -0.42 -0.55 8.46 7.42 3ivdA1 SER 436 HA 0.01 0.17 0.72 -0.75 4.49 4.64 3ivdA1 SER 436 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 3ivdA1 SER 436 HB3 -0.01 -0.07 0.05 -0.04 3.93 3.86 3ivdA1 LYS 437 H 0.02 0.28 -0.22 -0.55 8.42 7.95 3ivdA1 LYS 437 HA 0.01 0.10 0.67 -0.75 4.32 4.34 3ivdA1 LYS 437 HB2 0.03 0.07 0.01 -0.04 1.87 1.93 3ivdA1 LYS 437 HB3 0.02 0.09 0.03 -0.04 1.79 1.88 3ivdA1 LYS 437 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.33 3ivdA1 LYS 437 HG3 0.01 -0.15 -0.00 -0.04 1.46 1.28 3ivdA1 LYS 437 HD2 0.02 0.06 0.06 -0.04 1.69 1.79 3ivdA1 LYS 437 HD3 0.01 0.08 0.05 -0.04 1.68 1.78 3ivdA1 LYS 437 HE2 0.00 -0.08 -0.03 -0.04 2.99 2.84 3ivdA1 LYS 437 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 3ivdA1 PRO 438 HA 0.00 0.02 0.41 -0.51 4.44 4.36 3ivdA1 PRO 438 HB2 0.00 0.06 -0.08 -0.04 2.28 2.22 3ivdA1 PRO 438 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 3ivdA1 PRO 438 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 3ivdA1 PRO 438 HG3 0.00 0.02 0.07 -0.04 2.03 2.09 3ivdA1 PRO 438 HD2 0.01 0.13 0.14 -0.04 3.68 3.92 3ivdA1 PRO 438 HD3 0.01 0.13 0.20 -0.04 3.65 3.94 3ivdA1 VAL 439 H -0.00 0.09 0.16 -0.55 8.24 7.93 3ivdA1 VAL 439 HA -0.01 0.07 0.48 -0.75 4.13 3.92 3ivdA1 VAL 439 HB -0.01 -0.04 0.12 -0.04 2.12 2.15 3ivdA1 VAL 439 HG13 -0.02 0.00 -0.06 -0.04 0.97 0.85 3ivdA1 VAL 439 HG23 -0.02 0.02 0.13 -0.04 0.95 1.05 3ivdA1 GLY 440 H -0.01 0.16 0.12 -0.55 8.43 8.15 3ivdA1 GLY 440 HA2 -0.00 0.02 0.33 -0.51 4.01 3.84 3ivdA1 GLY 440 HA3 -0.00 0.16 0.70 -0.51 4.01 4.36 3ivdA1 GLN 441 H 0.01 0.51 -0.29 -0.55 8.47 8.15 3ivdA1 GLN 441 HA 0.01 0.20 0.89 -0.75 4.36 4.70 3ivdA1 GLN 441 HB2 0.01 0.09 -0.02 -0.04 2.15 2.19 3ivdA1 GLN 441 HB3 0.01 -0.03 0.16 -0.04 2.02 2.11 3ivdA1 GLN 441 HG2 0.00 0.02 -0.10 -0.04 2.40 2.28 3ivdA1 GLN 441 HG3 0.00 -0.04 -0.49 -0.04 2.39 1.82 3ivdA1 GLN 441 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.85 3ivdA1 GLN 441 HE22 0.00 0.03 -0.09 -0.04 7.69 7.59 3ivdA1 ARG 442 H 0.02 0.02 -0.06 -0.55 8.46 7.88 3ivdA1 ARG 442 HA 0.06 0.23 0.68 -0.75 4.34 4.55 3ivdA1 ARG 442 HB2 0.06 -0.05 -0.04 -0.04 1.90 1.82 3ivdA1 ARG 442 HB3 0.20 -0.16 -0.04 -0.04 1.80 1.76 3ivdA1 ARG 442 HG2 0.06 0.11 -0.15 -0.04 1.67 1.66 3ivdA1 ARG 442 HG3 0.03 0.01 -0.32 -0.04 1.67 1.36 3ivdA1 ARG 442 HD2 0.02 -0.09 -0.28 -0.04 3.22 2.83 3ivdA1 ARG 442 HD3 0.16 -0.06 -0.14 -0.04 3.22 3.14 3ivdA1 VAL 443 H 0.03 0.05 -0.06 -0.55 8.24 7.72 3ivdA1 VAL 443 HA 0.10 0.09 0.63 -0.75 4.13 4.20 3ivdA1 VAL 443 HB 0.02 -0.03 0.06 -0.04 2.12 2.13 3ivdA1 VAL 443 HG13 0.02 0.03 -0.25 -0.04 0.97 0.73 3ivdA1 VAL 443 HG23 0.01 -0.00 0.02 -0.04 0.95 0.93 3ivdA1 ILE 444 H 0.07 0.78 0.53 -0.55 8.25 9.07 3ivdA1 ILE 444 HA 0.02 0.10 0.75 -0.75 4.18 4.31 3ivdA1 ILE 444 HB 0.02 0.04 0.10 -0.04 1.89 2.00 3ivdA1 ILE 444 HG12 0.03 0.02 -0.05 -0.04 1.49 1.45 3ivdA1 ILE 444 HG13 -0.00 -0.08 -0.15 -0.04 1.21 0.94 3ivdA1 ILE 444 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 3ivdA1 ILE 444 HD13 0.02 -0.00 -0.19 -0.04 0.88 0.66 3ivdA1 THR 445 H 0.03 0.46 0.36 -0.55 8.28 8.58 3ivdA1 THR 445 HA 0.01 0.17 0.90 -0.75 4.39 4.71 3ivdA1 THR 445 HB 0.01 -0.05 -0.01 -0.04 4.32 4.23 3ivdA1 THR 445 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 3ivdA1 LEU 446 H 0.00 0.17 0.10 -0.55 8.37 8.10 3ivdA1 LEU 446 HA -0.00 0.39 0.80 -0.75 4.35 4.79 3ivdA1 LEU 446 HB2 -0.01 0.12 -0.12 -0.04 1.64 1.59 3ivdA1 LEU 446 HB3 -0.02 -0.07 0.05 -0.04 1.64 1.55 3ivdA1 LEU 446 HG -0.07 -0.11 -0.22 -0.04 1.64 1.20 3ivdA1 LEU 446 HD13 -0.04 0.03 -0.06 -0.04 0.93 0.82 3ivdA1 LEU 446 HD23 -0.05 -0.00 -0.15 -0.04 0.89 0.64 3ivdA1 THR 447 H -0.01 0.68 0.24 -0.55 8.28 8.63 3ivdA1 THR 447 HA -0.01 0.17 0.95 -0.75 4.39 4.74 3ivdA1 THR 447 HB 0.01 -0.03 -0.44 -0.04 4.32 3.82 3ivdA1 THR 447 HG23 0.01 -0.01 -0.41 -0.04 1.22 0.77 3ivdA1 LEU 448 H 0.00 0.80 0.17 -0.55 8.37 8.79 3ivdA1 LEU 448 HA -0.01 0.29 0.90 -0.75 4.35 4.78 3ivdA1 LEU 448 HB2 -0.09 -0.02 -0.08 -0.04 1.64 1.42 3ivdA1 LEU 448 HB3 -0.00 0.01 0.08 -0.04 1.64 1.69 3ivdA1 LEU 448 HG 0.05 0.01 -0.25 -0.04 1.64 1.41 3ivdA1 LEU 448 HD13 0.01 0.03 -0.12 -0.04 0.93 0.81 3ivdA1 LEU 448 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.88 3ivdA1 ASN 449 H 0.02 0.69 0.25 -0.55 8.53 8.94 3ivdA1 ASN 449 HA 0.02 0.00 0.37 -0.75 4.76 4.40 3ivdA1 ASN 449 HB2 0.04 0.10 -0.00 -0.04 2.88 2.98 3ivdA1 ASN 449 HB3 0.03 -0.02 0.19 -0.04 2.79 2.95 3ivdA1 ASN 449 HD21 0.04 0.10 -0.00 -0.04 7.03 7.14 3ivdA1 ASN 449 HD22 0.05 -0.00 -0.08 -0.04 7.74 7.67 3ivdA1 GLY 450 H 0.02 0.11 -0.35 -0.55 8.43 7.67 3ivdA1 GLY 450 HA2 0.01 -0.02 0.20 -0.51 4.01 3.69 3ivdA1 GLY 450 HA3 0.02 0.08 0.34 -0.51 4.01 3.94 3ivdA1 LYS 451 H 0.03 0.49 -0.45 -0.55 8.42 7.93 3ivdA1 LYS 451 HA 0.02 0.18 0.91 -0.75 4.32 4.68 3ivdA1 LYS 451 HB2 0.05 0.03 0.05 -0.04 1.87 1.96 3ivdA1 LYS 451 HB3 0.04 -0.01 0.06 -0.04 1.79 1.84 3ivdA1 LYS 451 HG2 0.03 -0.01 -0.18 -0.04 1.46 1.26 3ivdA1 LYS 451 HG3 0.03 0.16 -0.03 -0.04 1.46 1.59 3ivdA1 LYS 451 HD2 0.03 -0.04 0.00 -0.04 1.69 1.64 3ivdA1 LYS 451 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 3ivdA1 LYS 451 HE2 0.04 -0.05 0.01 -0.04 2.99 2.95 3ivdA1 LYS 451 HE3 0.06 0.05 0.00 -0.04 2.99 3.06 3ivdA1 PRO 452 HA 0.01 0.20 0.60 -0.51 4.44 4.73 3ivdA1 PRO 452 HB2 0.03 -0.04 0.00 -0.04 2.28 2.23 3ivdA1 PRO 452 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 3ivdA1 PRO 452 HG2 0.02 -0.00 0.09 -0.04 2.03 2.09 3ivdA1 PRO 452 HG3 0.01 0.05 0.08 -0.04 2.03 2.14 3ivdA1 PRO 452 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 3ivdA1 PRO 452 HD3 0.02 0.20 0.26 -0.04 3.65 4.09 3ivdA1 ILE 453 H -0.02 0.50 0.30 -0.55 8.25 8.48 3ivdA1 ILE 453 HA 0.03 0.02 0.59 -0.75 4.18 4.06 3ivdA1 ILE 453 HB -0.06 0.05 0.05 -0.04 1.89 1.89 3ivdA1 ILE 453 HG12 -0.12 0.00 -0.21 -0.04 1.49 1.11 3ivdA1 ILE 453 HG13 -0.20 0.01 -0.17 -0.04 1.21 0.82 3ivdA1 ILE 453 HG23 -0.14 -0.02 -0.18 -0.04 0.93 0.54 3ivdA1 ILE 453 HD13 -0.61 0.00 -0.08 -0.04 0.88 0.15 3ivdA1 GLU 454 H 0.29 0.16 0.14 -0.55 8.60 8.64 3ivdA1 GLU 454 HA 0.06 0.21 0.88 -0.75 4.29 4.70 3ivdA1 GLU 454 HB2 0.10 -0.02 0.13 -0.04 2.09 2.26 3ivdA1 GLU 454 HB3 0.05 -0.10 0.03 -0.04 1.99 1.93 3ivdA1 GLU 454 HG2 0.05 0.08 -0.18 -0.04 2.34 2.25 3ivdA1 GLU 454 HG3 0.09 0.21 -0.10 -0.04 2.34 2.49 3ivdA1 ASP 455 H 0.04 0.24 0.10 -0.55 8.40 8.24 3ivdA1 ASP 455 HA 0.04 0.00 0.08 -0.75 4.63 4.01 3ivdA1 ASP 455 HB2 0.02 -0.01 0.13 -0.04 2.71 2.81 3ivdA1 ASP 455 HB3 0.02 0.03 -0.04 -0.04 2.70 2.66 3ivdA1 ALA 456 H 0.03 0.08 -0.13 -0.55 8.40 7.84 3ivdA1 ALA 456 HA 0.01 0.16 0.64 -0.75 4.34 4.39 3ivdA1 ALA 456 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 3ivdA1 THR 457 H 0.04 0.19 -0.27 -0.55 8.28 7.69 3ivdA1 THR 457 HA -0.11 0.09 0.58 -0.75 4.39 4.20 3ivdA1 THR 457 HB -0.07 0.02 0.10 -0.04 4.32 4.34 3ivdA1 THR 457 HG23 -0.52 0.05 -0.06 -0.04 1.22 0.64 3ivdA1 VAL 458 H -0.22 0.15 0.20 -0.55 8.24 7.82 3ivdA1 VAL 458 HA -0.08 0.16 0.68 -0.75 4.13 4.13 3ivdA1 VAL 458 HB -0.13 -0.04 0.13 -0.04 2.12 2.04 3ivdA1 VAL 458 HG13 -0.19 0.00 -0.22 -0.04 0.97 0.52 3ivdA1 VAL 458 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79 3ivdA1 TYR 459 H 0.05 0.79 0.34 -0.55 8.29 8.92 3ivdA1 TYR 459 HA 0.04 0.14 0.86 -0.75 4.56 4.85 3ivdA1 TYR 459 HB2 -0.02 0.03 -0.02 -0.04 3.06 3.01 3ivdA1 TYR 459 HB3 0.02 0.02 -0.08 -0.04 2.98 2.91 3ivdA1 TYR 459 HD2 0.01 0.07 -0.15 -0.04 7.15 7.03 3ivdA1 TYR 459 HE2 0.01 0.05 -0.02 -0.04 6.85 6.85 3ivdA1 HIS 460 H 0.29 0.20 0.19 -0.55 8.41 8.54 3ivdA1 HIS 460 HA 0.06 0.17 0.84 -0.75 4.63 4.94 3ivdA1 HIS 460 HB2 0.04 0.12 0.23 -0.04 3.26 3.61 3ivdA1 HIS 460 HB3 0.03 0.03 -0.04 -0.04 3.20 3.18 3ivdA1 HIS 460 HD2 0.01 0.04 -0.03 -0.04 6.97 6.95 3ivdA1 HIS 460 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.62 3ivdA1 ILE 461 H 0.09 0.28 0.27 -0.55 8.25 8.33 3ivdA1 ILE 461 HA 0.09 0.28 1.11 -0.75 4.18 4.91 3ivdA1 ILE 461 HB 0.09 0.04 0.02 -0.04 1.89 2.00 3ivdA1 ILE 461 HG12 0.10 -0.02 -0.13 -0.04 1.49 1.39 3ivdA1 ILE 461 HG13 0.10 -0.00 -0.07 -0.04 1.21 1.19 3ivdA1 ILE 461 HG23 0.08 0.02 -0.38 -0.04 0.93 0.61 3ivdA1 ILE 461 HD13 0.23 -0.00 -0.32 -0.04 0.88 0.74 3ivdA1 ALA 462 H 0.06 0.51 0.51 -0.55 8.40 8.93 3ivdA1 ALA 462 HA 0.04 0.30 1.06 -0.75 4.34 4.99 3ivdA1 ALA 462 HB3 0.03 -0.02 0.02 -0.04 1.41 1.41 3ivdA1 THR 463 H -0.00 0.75 0.40 -0.55 8.28 8.87 3ivdA1 THR 463 HA -0.05 0.25 0.59 -0.75 4.39 4.43 3ivdA1 THR 463 HB -0.03 0.05 -0.06 -0.04 4.32 4.24 3ivdA1 THR 463 HG23 -0.26 0.02 -0.14 -0.04 1.22 0.79 3ivdA1 GLN 464 H -0.15 0.10 0.23 -0.55 8.47 8.10 3ivdA1 GLN 464 HA -0.01 0.40 0.79 -0.75 4.36 4.78 3ivdA1 GLN 464 HB2 0.03 -0.25 -0.11 -0.04 2.15 1.77 3ivdA1 GLN 464 HB3 0.03 0.16 -0.16 -0.04 2.02 2.01 3ivdA1 GLN 464 HG2 0.01 0.06 -0.01 -0.04 2.40 2.42 3ivdA1 GLN 464 HG3 -0.03 0.06 -0.06 -0.04 2.39 2.32 3ivdA1 GLN 464 HE21 0.01 -0.02 0.08 -0.04 6.97 7.00 3ivdA1 GLN 464 HE22 -0.02 0.07 0.14 -0.04 7.69 7.83 3ivdA1 SER 465 H 0.03 0.34 0.13 -0.55 8.46 8.41 3ivdA1 SER 465 HA -0.04 0.12 0.16 -0.75 4.49 3.97 3ivdA1 SER 465 HB2 0.02 0.03 0.06 -0.04 3.95 4.02 3ivdA1 SER 465 HB3 0.04 0.16 0.10 -0.04 3.93 4.18 3ivdA1 PHE 466 H 0.08 0.06 -0.18 -0.55 8.34 7.75 3ivdA1 PHE 466 HA -0.10 0.03 0.52 -0.75 4.62 4.32 3ivdA1 PHE 466 HB2 -0.16 0.01 0.05 -0.04 3.15 3.01 3ivdA1 PHE 466 HB3 -0.16 -0.03 0.06 -0.04 3.06 2.89 3ivdA1 PHE 466 HD2 -0.15 -0.09 -0.11 -0.04 7.28 6.89 3ivdA1 PHE 466 HE2 -0.08 0.06 -0.34 -0.04 7.38 6.98 3ivdA1 PHE 466 HZ -0.05 0.15 0.02 -0.04 7.32 7.39 3ivdA1 LEU 467 H -0.12 0.09 -0.09 -0.55 8.37 7.71 3ivdA1 LEU 467 HA -0.41 0.15 0.51 -0.75 4.35 3.85 3ivdA1 LEU 467 HB2 -0.56 -0.02 0.13 -0.04 1.64 1.14 3ivdA1 LEU 467 HB3 -1.36 0.08 -0.05 -0.04 1.64 0.27 3ivdA1 LEU 467 HG -0.06 -0.13 -0.01 -0.04 1.64 1.40 3ivdA1 LEU 467 HD13 -0.25 0.01 -0.14 -0.04 0.93 0.51 3ivdA1 LEU 467 HD23 -0.20 0.04 -0.07 -0.04 0.89 0.62 3ivdA1 ALA 468 H -0.28 0.46 -0.12 -0.55 8.40 7.91 3ivdA1 ALA 468 HA -0.22 0.08 0.20 -0.75 4.34 3.64 3ivdA1 ALA 468 HB3 -0.09 0.01 -0.11 -0.04 1.41 1.17 3ivdA1 ASP 469 H -0.16 0.24 -0.47 -0.55 8.40 7.46 3ivdA1 ASP 469 HA -0.04 0.18 0.57 -0.75 4.63 4.59 3ivdA1 ASP 469 HB2 -0.12 -0.01 0.10 -0.04 2.71 2.64 3ivdA1 ASP 469 HB3 -0.07 -0.03 0.17 -0.04 2.70 2.73 3ivdA1 GLY 470 H -0.10 0.54 -0.51 -0.55 8.43 7.82 3ivdA1 GLY 470 HA2 0.05 0.23 0.09 -0.51 4.01 3.87 3ivdA1 GLY 470 HA3 -0.05 0.07 0.38 -0.51 4.01 3.89 3ivdA1 GLY 471 H -0.46 0.28 -0.02 -0.55 8.43 7.69 3ivdA1 GLY 471 HA2 -0.53 0.11 0.36 -0.51 4.01 3.44 3ivdA1 GLY 471 HA3 -1.82 0.00 0.21 -0.51 4.01 1.89 3ivdA1 ASP 472 H -0.02 0.66 0.31 -0.55 8.40 8.80 3ivdA1 ASP 472 HA 0.18 0.07 0.35 -0.75 4.63 4.49 3ivdA1 ASP 472 HB2 0.46 0.02 -0.64 -0.04 2.71 2.51 3ivdA1 ASP 472 HB3 0.58 0.02 0.14 -0.04 2.70 3.41 3ivdA1 GLY 473 H -0.06 0.24 -0.23 -0.55 8.43 7.83 3ivdA1 GLY 473 HA2 -0.16 0.01 0.26 -0.51 4.01 3.61 3ivdA1 GLY 473 HA3 -0.20 0.03 0.44 -0.51 4.01 3.77 3ivdA1 PHE 474 H 0.12 0.50 -0.56 -0.55 8.34 7.84 3ivdA1 PHE 474 HA -0.17 0.06 0.51 -0.75 4.62 4.27 3ivdA1 PHE 474 HB2 0.18 0.14 0.08 -0.04 3.15 3.50 3ivdA1 PHE 474 HB3 0.30 -0.12 0.07 -0.04 3.06 3.27 3ivdA1 PHE 474 HD2 0.11 0.04 -0.03 -0.04 7.28 7.36 3ivdA1 PHE 474 HE2 0.09 0.05 -0.01 -0.04 7.38 7.46 3ivdA1 PHE 474 HZ -0.01 0.19 -0.12 -0.04 7.32 7.34 3ivdA1 THR 475 H -0.20 0.40 0.07 -0.55 8.28 8.00 3ivdA1 THR 475 HA -0.02 0.10 -0.04 -0.75 4.39 3.68 3ivdA1 THR 475 HB -0.08 -0.02 0.03 -0.04 4.32 4.20 3ivdA1 THR 475 HG23 -0.03 -0.00 -0.09 -0.04 1.22 1.06 3ivdA1 ALA 476 H -0.07 0.12 -0.14 -0.55 8.40 7.76 3ivdA1 ALA 476 HA -0.04 0.06 0.36 -0.75 4.34 3.97 3ivdA1 ALA 476 HB3 -0.11 0.00 0.01 -0.04 1.41 1.27 3ivdA1 PHE 477 H -0.01 0.29 -0.36 -0.55 8.34 7.71 3ivdA1 PHE 477 HA -0.01 -0.00 0.43 -0.75 4.62 4.28 3ivdA1 PHE 477 HB2 -0.03 0.18 0.05 -0.04 3.15 3.32 3ivdA1 PHE 477 HB3 -0.03 -0.00 -0.05 -0.04 3.06 2.94 3ivdA1 PHE 477 HD2 0.01 0.14 -0.02 -0.04 7.28 7.36 3ivdA1 PHE 477 HE2 -0.17 -0.00 -0.10 -0.04 7.38 7.07 3ivdA1 PHE 477 HZ -0.14 -0.02 -0.10 -0.04 7.32 7.02 3ivdA1 THR 478 H 0.08 0.48 -0.28 -0.55 8.28 8.02 3ivdA1 THR 478 HA 0.05 0.20 0.42 -0.75 4.39 4.31 3ivdA1 THR 478 HB 0.01 -0.07 0.10 -0.04 4.32 4.32 3ivdA1 THR 478 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.01 3ivdA1 GLU 479 H 0.02 0.40 -0.53 -0.55 8.60 7.95 3ivdA1 GLU 479 HA 0.01 0.11 0.65 -0.75 4.29 4.30 3ivdA1 GLU 479 HB2 -0.01 0.08 0.07 -0.04 2.09 2.19 3ivdA1 GLU 479 HB3 -0.01 -0.08 0.12 -0.04 1.99 1.98 3ivdA1 GLU 479 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.22 3ivdA1 GLU 479 HG3 -0.01 -0.01 -0.12 -0.04 2.34 2.17 3ivdA1 GLY 480 H 0.05 0.36 -0.30 -0.55 8.43 8.00 3ivdA1 GLY 480 HA2 0.01 0.06 0.47 -0.51 4.01 4.05 3ivdA1 GLY 480 HA3 0.05 0.02 0.26 -0.51 4.01 3.82 3ivdA1 LYS 481 H -0.00 0.51 0.35 -0.55 8.42 8.73 3ivdA1 LYS 481 HA 0.00 0.13 0.89 -0.75 4.32 4.59 3ivdA1 LYS 481 HB2 -0.02 0.02 0.10 -0.04 1.87 1.93 3ivdA1 LYS 481 HB3 -0.01 -0.16 0.17 -0.04 1.79 1.75 3ivdA1 LYS 481 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 3ivdA1 LYS 481 HG3 -0.01 0.16 -0.00 -0.04 1.46 1.57 3ivdA1 LYS 481 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 3ivdA1 LYS 481 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.60 3ivdA1 LYS 481 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 3ivdA1 LYS 481 HE3 -0.01 0.06 0.01 -0.04 2.99 3.02 3ivdA1 ALA 482 H 0.00 0.05 0.16 -0.55 8.40 8.07 3ivdA1 ALA 482 HA 0.01 -0.04 0.35 -0.75 4.34 3.91 3ivdA1 ALA 482 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 3ivdA1 ARG 483 H 0.01 -0.04 -0.10 -0.55 8.46 7.79 3ivdA1 ARG 483 HA 0.02 0.37 0.48 -0.75 4.34 4.46 3ivdA1 ARG 483 HB2 0.02 -0.12 0.01 -0.04 1.90 1.77 3ivdA1 ARG 483 HB3 0.02 -0.04 -0.07 -0.04 1.80 1.67 3ivdA1 ARG 483 HG2 0.03 0.10 -0.29 -0.04 1.67 1.46 3ivdA1 ARG 483 HG3 0.02 -0.18 -0.28 -0.04 1.67 1.19 3ivdA1 ARG 483 HD2 0.02 0.28 -0.02 -0.04 3.22 3.45 3ivdA1 ARG 483 HD3 0.01 -0.15 -0.03 -0.04 3.22 3.01 3ivdA1 ASN 484 H 0.02 0.62 0.25 -0.55 8.53 8.87 3ivdA1 ASN 484 HA 0.01 0.10 0.83 -0.75 4.76 4.95 3ivdA1 ASN 484 HB2 0.01 0.08 -0.14 -0.04 2.88 2.79 3ivdA1 ASN 484 HB3 0.01 -0.06 0.11 -0.04 2.79 2.81 3ivdA1 ASN 484 HD21 -0.02 -0.02 -0.14 -0.04 7.03 6.81 3ivdA1 ASN 484 HD22 -0.01 -0.02 -0.17 -0.04 7.74 7.51 3ivdA1 ILE 485 H 0.01 0.18 0.14 -0.55 8.25 8.04 3ivdA1 ILE 485 HA 0.02 0.36 1.11 -0.75 4.18 4.91 3ivdA1 ILE 485 HB 0.02 0.00 -0.10 -0.04 1.89 1.77 3ivdA1 ILE 485 HG12 0.04 -0.09 -0.33 -0.04 1.49 1.07 3ivdA1 ILE 485 HG13 0.05 0.18 -0.11 -0.04 1.21 1.29 3ivdA1 ILE 485 HG23 0.02 -0.02 0.01 -0.04 0.93 0.90 3ivdA1 ILE 485 HD13 0.04 -0.03 -0.08 -0.04 0.88 0.76 3ivdA1 THR 486 H 0.04 0.67 0.20 -0.55 8.28 8.63 3ivdA1 THR 486 HA -0.01 0.15 0.93 -0.75 4.39 4.70 3ivdA1 THR 486 HB 0.04 -0.06 0.23 -0.04 4.32 4.49 3ivdA1 THR 486 HG23 -0.12 0.02 -0.08 -0.04 1.22 1.00 3ivdA1 GLY 487 H 0.00 0.20 0.12 -0.55 8.43 8.21 3ivdA1 GLY 487 HA2 0.05 -0.03 0.33 -0.51 4.01 3.85 3ivdA1 GLY 487 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 3ivdA1 GLY 488 H 0.07 0.10 0.15 -0.55 8.43 8.21 3ivdA1 GLY 488 HA2 -0.24 -0.01 0.33 -0.51 4.01 3.58 3ivdA1 GLY 488 HA3 -0.16 0.10 0.29 -0.51 4.01 3.73 3ivdA1 TYR 489 H -0.02 0.38 -0.47 -0.55 8.29 7.63 3ivdA1 TYR 489 HA -0.46 0.13 0.91 -0.75 4.56 4.38 3ivdA1 TYR 489 HB2 -0.18 0.08 -0.08 -0.04 3.06 2.84 3ivdA1 TYR 489 HB3 -0.09 -0.02 0.17 -0.04 2.98 3.00 3ivdA1 TYR 489 HD2 -0.15 -0.04 -0.04 -0.04 7.15 6.88 3ivdA1 TYR 489 HE2 -0.04 0.01 -0.08 -0.04 6.85 6.70 3ivdA1 TYR 490 H 0.04 0.15 0.07 -0.55 8.29 8.00 3ivdA1 TYR 490 HA -0.04 0.32 0.49 -0.75 4.56 4.57 3ivdA1 TYR 490 HB2 -0.57 -0.12 0.05 -0.04 3.06 2.38 3ivdA1 TYR 490 HB3 -0.08 0.12 0.22 -0.04 2.98 3.20 3ivdA1 TYR 490 HD2 -0.12 0.02 -0.41 -0.04 7.15 6.60 3ivdA1 TYR 490 HE2 0.10 0.00 -0.07 -0.04 6.85 6.84 3ivdA1 VAL 491 H 0.08 0.32 0.26 -0.55 8.24 8.34 3ivdA1 VAL 491 HA -0.09 0.09 0.44 -0.75 4.13 3.82 3ivdA1 VAL 491 HB 0.09 0.04 0.17 -0.04 2.12 2.38 3ivdA1 VAL 491 HG13 -0.32 0.02 -0.08 -0.04 0.97 0.54 3ivdA1 VAL 491 HG23 0.04 0.03 0.09 -0.04 0.95 1.07 3ivdA1 TYR 492 H 0.01 0.19 -0.12 -0.55 8.29 7.82 3ivdA1 TYR 492 HA -0.13 0.07 0.34 -0.75 4.56 4.08 3ivdA1 TYR 492 HB2 0.02 -0.05 -0.09 -0.04 3.06 2.90 3ivdA1 TYR 492 HB3 0.06 0.35 0.13 -0.04 2.98 3.48 3ivdA1 TYR 492 HD2 -0.10 0.10 -0.18 -0.04 7.15 6.93 3ivdA1 TYR 492 HE2 -0.08 0.03 -0.09 -0.04 6.85 6.67 3ivdA1 HIS 493 H -0.78 0.07 -0.29 -0.55 8.41 6.87 3ivdA1 HIS 493 HA -0.15 0.07 0.48 -0.75 4.63 4.27 3ivdA1 HIS 493 HB2 -1.21 0.11 0.05 -0.04 3.26 2.17 3ivdA1 HIS 493 HB3 -0.59 0.04 0.02 -0.04 3.20 2.63 3ivdA1 HIS 493 HD2 -0.12 0.03 0.02 -0.04 6.97 6.85 3ivdA1 HIS 493 HE1 -0.59 0.04 0.05 -0.04 7.75 7.20 3ivdA1 ALA 494 H -0.31 0.47 -0.19 -0.55 8.40 7.83 3ivdA1 ALA 494 HA 0.11 0.05 0.34 -0.75 4.34 4.09 3ivdA1 ALA 494 HB3 -0.01 0.05 -0.07 -0.04 1.41 1.34 3ivdA1 VAL 495 H -0.10 0.38 -0.30 -0.55 8.24 7.67 3ivdA1 VAL 495 HA -0.09 0.03 0.33 -0.75 4.13 3.64 3ivdA1 VAL 495 HB -0.04 0.05 0.11 -0.04 2.12 2.21 3ivdA1 VAL 495 HG13 0.22 -0.01 -0.15 -0.04 0.97 0.99 3ivdA1 VAL 495 HG23 -0.57 0.03 -0.06 -0.04 0.95 0.31 3ivdA1 VAL 496 H 0.12 0.60 0.01 -0.55 8.24 8.42 3ivdA1 VAL 496 HA 0.29 0.02 0.46 -0.75 4.13 4.14 3ivdA1 VAL 496 HB 0.14 0.07 0.18 -0.04 2.12 2.47 3ivdA1 VAL 496 HG13 0.13 -0.00 -0.12 -0.04 0.97 0.93 3ivdA1 VAL 496 HG23 0.16 0.00 0.02 -0.04 0.95 1.08 3ivdA1 ASP 497 H 0.11 0.66 -0.23 -0.55 8.40 8.40 3ivdA1 ASP 497 HA 0.11 -0.02 0.35 -0.75 4.63 4.32 3ivdA1 ASP 497 HB2 0.18 0.10 0.11 -0.04 2.71 3.06 3ivdA1 ASP 497 HB3 0.13 -0.03 0.02 -0.04 2.70 2.77 3ivdA1 TYR 498 H 0.14 0.42 -0.37 -0.55 8.29 7.93 3ivdA1 TYR 498 HA -0.09 0.00 0.44 -0.75 4.56 4.16 3ivdA1 TYR 498 HB2 -0.15 0.01 0.14 -0.04 3.06 3.02 3ivdA1 TYR 498 HB3 -0.34 0.19 0.21 -0.04 2.98 3.01 3ivdA1 TYR 498 HD2 -0.86 0.05 -0.13 -0.04 7.15 6.17 3ivdA1 TYR 498 HE2 -0.24 -0.03 -0.22 -0.04 6.85 6.31 3ivdA1 PHE 499 H 0.12 0.38 -0.10 -0.55 8.34 8.19 3ivdA1 PHE 499 HA -0.07 0.24 0.56 -0.75 4.62 4.60 3ivdA1 PHE 499 HB2 0.08 0.12 0.20 -0.04 3.15 3.51 3ivdA1 PHE 499 HB3 0.04 0.03 0.18 -0.04 3.06 3.28 3ivdA1 PHE 499 HD2 0.11 0.14 0.04 -0.04 7.28 7.53 3ivdA1 PHE 499 HE2 0.15 -0.12 -0.09 -0.04 7.38 7.29 3ivdA1 PHE 499 HZ 0.14 -0.07 -0.08 -0.04 7.32 7.26 3ivdA1 LYS 500 H 0.15 0.46 -0.03 -0.55 8.42 8.44 3ivdA1 LYS 500 HA 0.07 0.05 0.57 -0.75 4.32 4.26 3ivdA1 LYS 500 HB2 0.08 0.03 0.15 -0.04 1.87 2.10 3ivdA1 LYS 500 HB3 0.05 -0.04 -0.06 -0.04 1.79 1.70 3ivdA1 LYS 500 HG2 0.07 0.01 0.07 -0.04 1.46 1.57 3ivdA1 LYS 500 HG3 0.09 0.01 -0.01 -0.04 1.46 1.51 3ivdA1 LYS 500 HD2 0.05 -0.00 -0.01 -0.04 1.69 1.68 3ivdA1 LYS 500 HD3 0.04 -0.03 0.02 -0.04 1.68 1.67 3ivdA1 LYS 500 HE2 0.07 -0.02 -0.03 -0.04 2.99 2.97 3ivdA1 LYS 500 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.94 3ivdA1 ALA 501 H -0.02 0.46 -0.33 -0.55 8.40 7.96 3ivdA1 ALA 501 HA -0.02 0.03 0.45 -0.75 4.34 4.06 3ivdA1 ALA 501 HB3 -0.06 0.00 0.14 -0.04 1.41 1.45 3ivdA1 GLY 502 H -0.04 0.36 -0.74 -0.55 8.43 7.47 3ivdA1 GLY 502 HA2 -0.02 -0.00 0.29 -0.51 4.01 3.77 3ivdA1 GLY 502 HA3 -0.05 0.08 0.79 -0.51 4.01 4.33 3ivdA1 ASN 503 H -0.28 0.22 -0.09 -0.55 8.53 7.84 3ivdA1 ASN 503 HA -0.20 -0.05 0.27 -0.75 4.76 4.02 3ivdA1 ASN 503 HB2 -1.57 0.17 -0.03 -0.04 2.88 1.42 3ivdA1 ASN 503 HB3 -0.98 -0.05 0.03 -0.04 2.79 1.75 3ivdA1 ASN 503 HD21 -0.22 -0.03 0.02 -0.04 7.03 6.75 3ivdA1 ASN 503 HD22 -0.59 0.32 0.17 -0.04 7.74 7.60 3ivdA1 THR 504 H -0.04 0.07 0.17 -0.55 8.28 7.94 3ivdA1 THR 504 HA 0.32 0.24 0.83 -0.75 4.39 5.02 3ivdA1 THR 504 HB 0.15 -0.08 0.22 -0.04 4.32 4.57 3ivdA1 THR 504 HG23 0.08 0.05 -0.10 -0.04 1.22 1.21 3ivdA1 ILE 505 H 0.29 0.19 0.18 -0.55 8.25 8.36 3ivdA1 ILE 505 HA 0.23 0.05 0.64 -0.75 4.18 4.34 3ivdA1 ILE 505 HB 0.16 0.01 0.23 -0.04 1.89 2.25 3ivdA1 ILE 505 HG12 0.27 -0.01 0.02 -0.04 1.49 1.73 3ivdA1 ILE 505 HG13 0.54 -0.00 0.04 -0.04 1.21 1.74 3ivdA1 ILE 505 HG23 0.11 -0.02 -0.13 -0.04 0.93 0.86 3ivdA1 ILE 505 HD13 0.15 0.06 0.09 -0.04 0.88 1.14 3ivdA1 THR 506 H 0.11 0.09 0.22 -0.55 8.28 8.16 3ivdA1 THR 506 HA 0.07 0.28 0.78 -0.75 4.39 4.76 3ivdA1 THR 506 HB 0.06 -0.03 0.15 -0.04 4.32 4.45 3ivdA1 THR 506 HG23 0.09 0.08 -0.01 -0.04 1.22 1.35 3ivdA1 ASP 507 H 0.05 0.22 0.17 -0.55 8.40 8.29 3ivdA1 ASP 507 HA 0.04 0.13 0.46 -0.75 4.63 4.51 3ivdA1 ASP 507 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 3ivdA1 ASP 507 HB3 0.03 0.05 0.03 -0.04 2.70 2.78 3ivdA1 GLU 508 H 0.04 0.08 -0.14 -0.55 8.60 8.03 3ivdA1 GLU 508 HA 0.03 0.14 0.47 -0.75 4.29 4.17 3ivdA1 GLU 508 HB2 0.03 0.02 0.05 -0.04 2.09 2.15 3ivdA1 GLU 508 HB3 0.03 -0.00 0.04 -0.04 1.99 2.03 3ivdA1 GLU 508 HG2 0.03 -0.01 0.06 -0.04 2.34 2.37 3ivdA1 GLU 508 HG3 0.02 0.03 -0.01 -0.04 2.34 2.35 3ivdA1 GLN 509 H 0.05 0.01 -0.22 -0.55 8.47 7.77 3ivdA1 GLN 509 HA 0.03 0.12 0.50 -0.75 4.36 4.26 3ivdA1 GLN 509 HB2 0.06 -0.02 0.17 -0.04 2.15 2.32 3ivdA1 GLN 509 HB3 0.04 0.05 0.01 -0.04 2.02 2.08 3ivdA1 GLN 509 HG2 -0.01 0.07 -0.12 -0.04 2.40 2.30 3ivdA1 GLN 509 HG3 0.03 -0.07 0.03 -0.04 2.39 2.34 3ivdA1 GLN 509 HE21 -0.03 0.10 0.01 -0.04 6.97 7.01 3ivdA1 GLN 509 HE22 -0.05 0.01 0.01 -0.04 7.69 7.61 3ivdA1 LEU 510 H 0.05 0.30 -0.32 -0.55 8.37 7.86 3ivdA1 LEU 510 HA 0.05 -0.02 0.36 -0.75 4.35 3.99 3ivdA1 LEU 510 HB2 0.05 0.07 0.13 -0.04 1.64 1.84 3ivdA1 LEU 510 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.62 3ivdA1 LEU 510 HG 0.07 0.10 -0.05 -0.04 1.64 1.71 3ivdA1 LEU 510 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.84 3ivdA1 LEU 510 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 3ivdA1 ASN 511 H 0.04 0.28 -0.13 -0.55 8.53 8.17 3ivdA1 ASN 511 HA 0.03 0.19 0.91 -0.75 4.76 5.14 3ivdA1 ASN 511 HB2 0.03 -0.00 -0.00 -0.04 2.88 2.86 3ivdA1 ASN 511 HB3 0.03 -0.03 0.09 -0.04 2.79 2.84 3ivdA1 ASN 511 HD21 0.03 -0.06 -0.03 -0.04 7.03 6.93 3ivdA1 ASN 511 HD22 0.03 0.05 0.02 -0.04 7.74 7.80 3ivdA1 GLY 512 H 0.03 0.45 -0.11 -0.55 8.43 8.26 3ivdA1 GLY 512 HA2 0.02 0.02 0.25 -0.51 4.01 3.79 3ivdA1 GLY 512 HA3 0.03 0.07 0.23 -0.51 4.01 3.83 3ivdA1 ARG 514 HA 0.02 -0.07 0.31 -0.75 4.34 3.85 3ivdA1 ARG 514 HB2 0.02 -0.10 0.05 -0.04 1.90 1.83 3ivdA1 ARG 514 HB3 0.02 0.27 0.04 -0.04 1.80 2.09 3ivdA1 ARG 514 HG2 0.02 -0.09 -0.10 -0.04 1.67 1.46 3ivdA1 ARG 514 HG3 0.02 0.03 -0.65 -0.04 1.67 1.03 3ivdA1 ARG 514 HD2 0.02 0.06 -0.06 -0.04 3.22 3.19 3ivdA1 ARG 514 HD3 0.01 0.15 -0.34 -0.04 3.22 3.00 3ivdA1 VAL 515 H 0.04 0.18 0.25 -0.55 8.24 8.16 3ivdA1 VAL 515 HA 0.07 0.20 0.95 -0.75 4.13 4.60 3ivdA1 VAL 515 HB 0.06 -0.14 0.04 -0.04 2.12 2.04 3ivdA1 VAL 515 HG13 0.12 0.01 -0.19 -0.04 0.97 0.87 3ivdA1 VAL 515 HG23 0.03 0.07 -0.10 -0.04 0.95 0.91 3ivdA1 LYS 516 H 0.13 0.31 0.21 -0.55 8.42 8.52 3ivdA1 LYS 516 HA 0.04 0.11 0.91 -0.75 4.32 4.63 3ivdA1 LYS 516 HB2 0.02 0.06 -0.30 -0.04 1.87 1.60 3ivdA1 LYS 516 HB3 0.00 -0.01 0.00 -0.04 1.79 1.75 3ivdA1 LYS 516 HG2 -0.05 0.09 -0.17 -0.04 1.46 1.28 3ivdA1 LYS 516 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.37 3ivdA1 LYS 516 HD2 -0.03 -0.05 -0.18 -0.04 1.69 1.39 3ivdA1 LYS 516 HD3 -0.03 0.03 -0.14 -0.04 1.68 1.50 3ivdA1 LYS 516 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 3ivdA1 LYS 516 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 3ivdA1 ASP 517 H -0.12 0.18 0.20 -0.55 8.40 8.12 3ivdA1 ASP 517 HA -1.07 0.22 0.93 -0.75 4.63 3.95 3ivdA1 ASP 517 HB2 -0.41 0.12 0.17 -0.04 2.71 2.55 3ivdA1 ASP 517 HB3 -0.20 0.01 0.24 -0.04 2.70 2.71 3ivdA1 ILE 518 H -0.27 0.79 0.36 -0.55 8.25 8.58 3ivdA1 ILE 518 HA -0.09 0.23 0.81 -0.75 4.18 4.37 3ivdA1 ILE 518 HB -0.05 -0.01 0.16 -0.04 1.89 1.95 3ivdA1 ILE 518 HG12 -0.09 0.15 -0.09 -0.04 1.49 1.42 3ivdA1 ILE 518 HG13 -0.06 -0.07 -0.18 -0.04 1.21 0.86 3ivdA1 ILE 518 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.75 3ivdA1 ILE 518 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 3ivdA1 LYS 519 H -0.17 0.01 -0.28 -0.55 8.42 7.43 3ivdA1 LYS 519 HA -0.06 0.02 0.20 -0.75 4.32 3.73 3ivdA1 LYS 519 HB2 -0.08 -0.20 0.10 -0.04 1.87 1.65 3ivdA1 LYS 519 HB3 -0.07 0.10 0.01 -0.04 1.79 1.79 3ivdA1 LYS 519 HG2 -0.03 0.05 0.01 -0.04 1.46 1.46 3ivdA1 LYS 519 HG3 -0.03 0.01 0.04 -0.04 1.46 1.44 3ivdA1 LYS 519 HD2 -0.01 0.04 -0.07 -0.04 1.69 1.60 3ivdA1 LYS 519 HD3 -0.02 -0.07 -0.06 -0.04 1.68 1.49 3ivdA1 LYS 519 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 3ivdA1 LYS 519 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94