============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TRP 5 1.040 21.292 32.580 19.719 -99.200 -91.000 TRP6 5 1.020 21.813 34.217 21.345 -99.200 -91.000 TYR 11 0.840 10.537 34.027 13.609 -99.200 -91.000 HIS 20 0.900 17.585 20.472 0.026 -99.200 -91.000 HIS 42 0.900 22.549 34.973 16.744 -99.200 -91.000 PHE 44 1.000 18.403 39.747 20.485 -99.200 -91.000 TYR 83 0.840 29.986 38.451 8.537 -99.200 -91.000 HIS 91 0.900 44.200 33.659 8.703 -99.200 -91.000 HIS 105 0.900 29.873 30.355 15.704 -99.200 -91.000 HIS 117 0.900 27.560 48.500 15.319 -99.200 -91.000 PHE 152 1.000 25.925 48.382 -3.767 -99.200 -91.000 TYR 176 0.840 43.413 42.775 9.737 -99.200 -91.000 HIS 181 0.900 47.754 44.922 24.422 -99.200 -91.000 PHE 183 1.000 44.590 48.872 28.774 -99.200 -91.000 PHE 196 1.000 33.621 58.633 23.467 -99.200 -91.000 TYR 204 0.840 41.132 47.723 12.144 -99.200 -91.000 PHE 209 1.000 32.385 45.225 26.445 -99.200 -91.000 TRP 212 1.040 24.934 52.289 31.780 -99.200 -91.000 TRP6 212 1.020 26.213 54.316 31.779 -99.200 -91.000 PHE 217 1.000 32.103 54.673 30.239 -99.200 -91.000 TRP 221 1.040 36.963 44.045 26.518 -99.200 -91.000 TRP6 221 1.020 36.703 41.790 25.823 -99.200 -91.000 PHE 233 1.000 43.465 53.132 27.261 -99.200 -91.000 TYR 235 0.840 44.012 58.281 28.113 -99.200 -91.000 HIS 244 0.900 31.133 36.915 29.162 -99.200 -91.000 PHE 258 1.000 45.685 38.301 30.736 -99.200 -91.000 TRP 264 1.040 41.919 37.936 9.526 -99.200 -91.000 TRP6 264 1.020 39.654 37.766 8.812 -99.200 -91.000 HIS 265 0.900 40.503 33.825 11.393 -99.200 -91.000 HIS 270 0.900 33.459 42.181 21.744 -99.200 -91.000 PHE 271 1.000 30.782 37.026 23.550 -99.200 -91.000 PHE 275 1.000 29.495 31.724 23.752 -99.200 -91.000 TYR 287 0.840 17.960 52.747 21.736 -99.200 -91.000 HIS 293 0.900 24.107 65.170 19.246 -99.200 -91.000 HIS 299 0.900 28.447 63.242 31.914 -99.200 -91.000 TRP 326 1.040 19.951 55.360 -0.122 -99.200 -91.000 TRP6 326 1.020 18.568 54.611 -1.910 -99.200 -91.000 TYR 331 0.840 22.264 58.458 4.663 -99.200 -91.000 HIS 339 0.900 24.305 45.491 22.533 -99.200 -91.000 PHE 340 1.000 21.849 50.772 26.909 -99.200 -91.000 TRP 342 1.040 17.639 45.669 27.124 -99.200 -91.000 TRP6 342 1.020 18.048 47.607 28.455 -99.200 -91.000 PHE 363 1.000 21.655 63.516 23.763 -99.200 -91.000 HIS 368 0.900 21.351 46.276 14.939 -99.200 -91.000 TRP 369 1.040 16.905 49.519 10.453 -99.200 -91.000 TRP6 369 1.020 14.785 50.581 10.622 -99.200 -91.000 PHE 373 1.000 12.860 49.356 16.538 -99.200 -91.000 TYR 384 0.840 16.942 55.272 9.736 -99.200 -91.000 PHE 390 1.000 14.310 49.880 1.597 -99.200 -91.000 PHE 403 1.000 10.486 38.778 -1.639 -99.200 -91.000 PHE 407 1.000 10.836 45.525 12.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vfsA1 THR 5 HA 0.02 -0.08 0.22 -0.75 4.39 3.79 2vfsA1 THR 5 HB -0.00 -0.01 0.04 -0.04 4.32 4.30 2vfsA1 THR 5 HG23 -0.01 -0.00 -0.20 -0.04 1.22 0.96 2vfsA1 VAL 6 H 0.06 0.12 0.10 -0.55 8.24 7.97 2vfsA1 VAL 6 HA 0.06 0.22 0.90 -0.75 4.13 4.54 2vfsA1 VAL 6 HB 0.23 -0.10 0.06 -0.04 2.12 2.27 2vfsA1 VAL 6 HG13 0.18 0.01 -0.12 -0.04 0.97 1.00 2vfsA1 VAL 6 HG23 0.05 0.01 -0.09 -0.04 0.95 0.89 2vfsA1 THR 7 H 0.03 0.25 0.20 -0.55 8.28 8.20 2vfsA1 THR 7 HA -0.20 0.20 1.11 -0.75 4.39 4.74 2vfsA1 THR 7 HB -0.12 -0.02 0.14 -0.04 4.32 4.28 2vfsA1 THR 7 HG23 -0.06 -0.00 -0.14 -0.04 1.22 0.97 2vfsA1 ASN 8 H -0.23 0.35 0.24 -0.55 8.53 8.34 2vfsA1 ASN 8 HA 0.09 0.10 0.79 -0.75 4.76 4.97 2vfsA1 ASN 8 HB2 -0.04 0.26 0.35 -0.04 2.88 3.40 2vfsA1 ASN 8 HB3 -0.05 -0.04 0.15 -0.04 2.79 2.82 2vfsA1 ASN 8 HD21 -0.07 -0.09 0.07 -0.04 7.03 6.90 2vfsA1 ASN 8 HD22 -0.17 0.60 0.29 -0.04 7.74 8.42 2vfsA1 TRP 9 H 0.02 0.71 0.36 -0.55 7.97 8.51 2vfsA1 TRP 9 HA -0.18 0.21 0.37 -0.75 4.62 4.26 2vfsA1 TRP 9 HB2 -0.54 0.07 0.02 -0.04 3.23 2.73 2vfsA1 TRP 9 HB3 -0.61 -0.04 0.12 -0.04 3.23 2.66 2vfsA1 TRP 9 HD1 -0.16 0.11 -0.14 -0.04 7.22 6.99 2vfsA1 TRP 9 HE1 -0.03 0.40 -0.31 -0.04 10.20 10.22 2vfsA1 TRP 9 HE3 -0.23 -0.03 -0.14 -0.04 7.59 7.16 2vfsA1 TRP 9 HZ2 0.01 0.04 -0.23 -0.04 7.44 7.22 2vfsA1 TRP 9 HZ3 0.31 0.02 -0.16 -0.04 7.13 7.26 2vfsA1 TRP 9 HH2 0.13 -0.01 -0.15 -0.04 7.19 7.11 2vfsA1 ALA 10 H -0.04 0.12 0.02 -0.55 8.40 7.95 2vfsA1 ALA 10 HA -0.38 0.11 0.68 -0.75 4.34 4.00 2vfsA1 ALA 10 HB3 0.18 0.01 0.17 -0.04 1.41 1.73 2vfsA1 GLY 11 H -0.12 0.15 -0.52 -0.55 8.43 7.39 2vfsA1 GLY 11 HA2 -0.11 0.08 0.25 -0.51 4.01 3.72 2vfsA1 GLY 11 HA3 -0.11 0.13 0.38 -0.51 4.01 3.90 2vfsA1 ASN 12 H -0.03 0.04 -0.36 -0.55 8.53 7.64 2vfsA1 ASN 12 HA -0.02 0.16 0.62 -0.75 4.76 4.76 2vfsA1 ASN 12 HB2 0.04 -0.03 0.11 -0.04 2.88 2.96 2vfsA1 ASN 12 HB3 0.06 0.09 0.05 -0.04 2.79 2.95 2vfsA1 ASN 12 HD21 0.18 0.37 0.06 -0.04 7.03 7.59 2vfsA1 ASN 12 HD22 0.09 -0.07 -0.00 -0.04 7.74 7.72 2vfsA1 ILE 13 H -0.12 0.02 -0.19 -0.55 8.25 7.42 2vfsA1 ILE 13 HA -0.13 0.21 0.83 -0.75 4.18 4.34 2vfsA1 ILE 13 HB -0.27 -0.12 0.05 -0.04 1.89 1.51 2vfsA1 ILE 13 HG12 -0.02 -0.07 -0.34 -0.04 1.49 1.01 2vfsA1 ILE 13 HG13 -0.01 0.09 -0.35 -0.04 1.21 0.89 2vfsA1 ILE 13 HG23 -0.34 0.01 -0.25 -0.04 0.93 0.31 2vfsA1 ILE 13 HD13 0.00 0.06 -0.20 -0.04 0.88 0.70 2vfsA1 THR 14 H -0.15 0.21 0.03 -0.55 8.28 7.83 2vfsA1 THR 14 HA -0.24 0.25 0.95 -0.75 4.39 4.59 2vfsA1 THR 14 HB -0.07 -0.06 0.09 -0.04 4.32 4.24 2vfsA1 THR 14 HG23 -0.04 0.04 -0.13 -0.04 1.22 1.05 2vfsA1 TYR 15 H -0.13 0.68 0.20 -0.55 8.29 8.48 2vfsA1 TYR 15 HA 0.00 0.01 0.43 -0.75 4.56 4.25 2vfsA1 TYR 15 HB2 -0.00 0.02 -0.03 -0.04 3.06 3.00 2vfsA1 TYR 15 HB3 0.00 0.01 -0.08 -0.04 2.98 2.87 2vfsA1 TYR 15 HD2 -0.00 -0.01 -0.23 -0.04 7.15 6.86 2vfsA1 TYR 15 HE2 -0.02 -0.02 -0.29 -0.04 6.85 6.48 2vfsA1 THR 16 H 0.14 0.06 0.11 -0.55 8.28 8.04 2vfsA1 THR 16 HA 0.05 0.12 0.58 -0.75 4.39 4.38 2vfsA1 THR 16 HB 0.05 -0.08 0.10 -0.04 4.32 4.36 2vfsA1 THR 16 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 2vfsA1 ALA 17 H 0.04 0.20 0.07 -0.55 8.40 8.16 2vfsA1 ALA 17 HA 0.04 0.11 -0.16 -0.75 4.34 3.58 2vfsA1 ALA 17 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 2vfsA1 LYS 18 H 0.01 0.41 0.16 -0.55 8.42 8.45 2vfsA1 LYS 18 HA 0.01 -0.05 0.30 -0.75 4.32 3.82 2vfsA1 LYS 18 HB2 0.00 -0.20 0.10 -0.04 1.87 1.72 2vfsA1 LYS 18 HB3 -0.00 0.40 0.17 -0.04 1.79 2.31 2vfsA1 LYS 18 HG2 -0.01 0.03 -0.22 -0.04 1.46 1.21 2vfsA1 LYS 18 HG3 -0.00 -0.04 -0.25 -0.04 1.46 1.12 2vfsA1 LYS 18 HD2 -0.00 -0.12 0.01 -0.04 1.69 1.54 2vfsA1 LYS 18 HD3 -0.01 0.01 -0.15 -0.04 1.68 1.49 2vfsA1 LYS 18 HE2 -0.01 0.10 -0.04 -0.04 2.99 2.99 2vfsA1 LYS 18 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 2vfsA1 GLU 19 H -0.01 0.27 0.04 -0.55 8.60 8.36 2vfsA1 GLU 19 HA -0.00 0.12 0.14 -0.75 4.29 3.80 2vfsA1 GLU 19 HB2 -0.01 0.02 0.03 -0.04 2.09 2.09 2vfsA1 GLU 19 HB3 -0.00 0.13 0.27 -0.04 1.99 2.35 2vfsA1 GLU 19 HG2 -0.01 -0.03 -0.15 -0.04 2.34 2.11 2vfsA1 GLU 19 HG3 -0.01 -0.06 -0.06 -0.04 2.34 2.16 2vfsA1 LEU 20 H -0.00 0.19 0.10 -0.55 8.37 8.11 2vfsA1 LEU 20 HA -0.02 0.32 0.90 -0.75 4.35 4.79 2vfsA1 LEU 20 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.64 2vfsA1 LEU 20 HB3 -0.00 -0.01 0.11 -0.04 1.64 1.69 2vfsA1 LEU 20 HG -0.02 -0.02 -0.28 -0.04 1.64 1.28 2vfsA1 LEU 20 HD13 -0.03 0.03 -0.10 -0.04 0.93 0.79 2vfsA1 LEU 20 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.78 2vfsA1 LEU 21 H -0.03 0.71 0.40 -0.55 8.37 8.91 2vfsA1 LEU 21 HA -0.03 0.16 0.94 -0.75 4.35 4.66 2vfsA1 LEU 21 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.65 2vfsA1 LEU 21 HB3 -0.03 -0.06 -0.00 -0.04 1.64 1.51 2vfsA1 LEU 21 HG -0.02 -0.00 -0.41 -0.04 1.64 1.16 2vfsA1 LEU 21 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.77 2vfsA1 LEU 21 HD23 -0.02 0.04 -0.09 -0.04 0.89 0.78 2vfsA1 ARG 22 H -0.07 0.16 -0.00 -0.55 8.46 7.99 2vfsA1 ARG 22 HA -0.09 0.26 0.83 -0.75 4.34 4.58 2vfsA1 ARG 22 HB2 -0.05 0.02 -0.24 -0.04 1.90 1.58 2vfsA1 ARG 22 HB3 -0.11 0.02 0.11 -0.04 1.80 1.77 2vfsA1 ARG 22 HG2 -0.14 0.01 -0.05 -0.04 1.67 1.45 2vfsA1 ARG 22 HG3 -0.06 -0.12 -0.07 -0.04 1.67 1.39 2vfsA1 ARG 22 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.10 2vfsA1 ARG 22 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 2vfsA1 PRO 23 HA -0.15 0.03 0.40 -0.51 4.44 4.21 2vfsA1 PRO 23 HB2 -0.04 0.02 -0.07 -0.04 2.28 2.15 2vfsA1 PRO 23 HB3 -0.04 0.02 -0.08 -0.04 2.02 1.88 2vfsA1 PRO 23 HG2 -0.04 0.04 0.00 -0.04 2.03 1.98 2vfsA1 PRO 23 HG3 -0.03 0.05 -0.03 -0.04 2.03 1.98 2vfsA1 PRO 23 HD2 -0.06 0.41 0.08 -0.04 3.68 4.06 2vfsA1 PRO 23 HD3 -0.06 0.04 -0.18 -0.04 3.65 3.42 2vfsA1 HIS 24 H -0.01 0.04 0.18 -0.55 8.41 8.07 2vfsA1 HIS 24 HA 0.00 0.43 0.69 -0.75 4.63 5.00 2vfsA1 HIS 24 HB2 0.00 -0.09 0.12 -0.04 3.26 3.25 2vfsA1 HIS 24 HB3 0.00 0.01 0.16 -0.04 3.20 3.33 2vfsA1 HIS 24 HD2 0.00 -0.08 0.03 -0.04 6.97 6.88 2vfsA1 HIS 24 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2vfsA1 SER 25 H 0.03 0.05 0.06 -0.55 8.46 8.05 2vfsA1 SER 25 HA 0.03 0.28 0.75 -0.75 4.49 4.79 2vfsA1 SER 25 HB2 0.02 -0.01 0.16 -0.04 3.95 4.09 2vfsA1 SER 25 HB3 0.04 0.17 -0.11 -0.04 3.93 4.00 2vfsA1 LEU 26 H 0.01 0.25 0.15 -0.55 8.37 8.24 2vfsA1 LEU 26 HA 0.01 0.13 0.52 -0.75 4.35 4.25 2vfsA1 LEU 26 HB2 0.01 -0.01 0.12 -0.04 1.64 1.73 2vfsA1 LEU 26 HB3 0.01 0.07 -0.00 -0.04 1.64 1.67 2vfsA1 LEU 26 HG 0.01 0.01 0.05 -0.04 1.64 1.66 2vfsA1 LEU 26 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 2vfsA1 LEU 26 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2vfsA1 ASP 27 H 0.01 0.10 -0.06 -0.55 8.40 7.90 2vfsA1 ASP 27 HA 0.01 0.15 0.49 -0.75 4.63 4.53 2vfsA1 ASP 27 HB2 0.01 0.04 0.11 -0.04 2.71 2.82 2vfsA1 ASP 27 HB3 0.01 -0.06 0.06 -0.04 2.70 2.67 2vfsA1 ALA 28 H 0.01 0.03 -0.31 -0.55 8.40 7.59 2vfsA1 ALA 28 HA 0.01 0.11 0.35 -0.75 4.34 4.05 2vfsA1 ALA 28 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 2vfsA1 LEU 29 H 0.00 0.41 -0.15 -0.55 8.37 8.09 2vfsA1 LEU 29 HA -0.00 0.03 0.38 -0.75 4.35 4.00 2vfsA1 LEU 29 HB2 -0.01 0.00 0.05 -0.04 1.64 1.64 2vfsA1 LEU 29 HB3 0.00 0.01 0.21 -0.04 1.64 1.82 2vfsA1 LEU 29 HG 0.00 -0.03 -0.04 -0.04 1.64 1.53 2vfsA1 LEU 29 HD13 0.02 0.00 -0.24 -0.04 0.93 0.68 2vfsA1 LEU 29 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.76 2vfsA1 ARG 30 H 0.01 0.64 -0.09 -0.55 8.46 8.47 2vfsA1 ARG 30 HA 0.03 0.03 0.43 -0.75 4.34 4.08 2vfsA1 ARG 30 HB2 0.01 0.02 0.17 -0.04 1.90 2.06 2vfsA1 ARG 30 HB3 0.02 0.09 0.12 -0.04 1.80 1.99 2vfsA1 ARG 30 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 2vfsA1 ARG 30 HG3 0.01 0.04 0.07 -0.04 1.67 1.75 2vfsA1 ARG 30 HD2 0.01 -0.08 -0.00 -0.04 3.22 3.10 2vfsA1 ARG 30 HD3 0.01 0.24 0.09 -0.04 3.22 3.52 2vfsA1 ALA 31 H 0.01 0.40 -0.22 -0.55 8.40 8.04 2vfsA1 ALA 31 HA 0.01 0.07 0.33 -0.75 4.34 3.99 2vfsA1 ALA 31 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 2vfsA1 LEU 32 H 0.00 0.55 -0.10 -0.55 8.37 8.28 2vfsA1 LEU 32 HA -0.00 0.00 0.42 -0.75 4.35 4.01 2vfsA1 LEU 32 HB2 0.00 0.00 0.12 -0.04 1.64 1.72 2vfsA1 LEU 32 HB3 -0.01 0.00 -0.05 -0.04 1.64 1.55 2vfsA1 LEU 32 HG -0.00 0.09 0.06 -0.04 1.64 1.74 2vfsA1 LEU 32 HD13 -0.02 -0.05 -0.11 -0.04 0.93 0.72 2vfsA1 LEU 32 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2vfsA1 VAL 33 H 0.02 0.55 -0.17 -0.55 8.24 8.10 2vfsA1 VAL 33 HA 0.00 0.02 0.40 -0.75 4.13 3.80 2vfsA1 VAL 33 HB 0.07 0.05 0.10 -0.04 2.12 2.30 2vfsA1 VAL 33 HG13 0.17 0.04 -0.24 -0.04 0.97 0.90 2vfsA1 VAL 33 HG23 0.11 -0.00 -0.05 -0.04 0.95 0.96 2vfsA1 ALA 34 H 0.02 0.48 -0.13 -0.55 8.40 8.22 2vfsA1 ALA 34 HA 0.01 0.24 0.37 -0.75 4.34 4.21 2vfsA1 ALA 34 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.32 2vfsA1 ASP 35 H -0.01 0.30 -0.38 -0.55 8.40 7.77 2vfsA1 ASP 35 HA -0.01 0.03 0.49 -0.75 4.63 4.39 2vfsA1 ASP 35 HB2 -0.01 0.02 0.08 -0.04 2.71 2.76 2vfsA1 ASP 35 HB3 -0.01 0.00 0.04 -0.04 2.70 2.69 2vfsA1 SER 36 H -0.04 0.42 -0.38 -0.55 8.46 7.91 2vfsA1 SER 36 HA -0.04 0.04 0.81 -0.75 4.49 4.54 2vfsA1 SER 36 HB2 -0.07 0.06 0.05 -0.04 3.95 3.95 2vfsA1 SER 36 HB3 -0.07 -0.05 -0.01 -0.04 3.93 3.75 2vfsA1 ALA 37 H -0.05 0.09 0.17 -0.55 8.40 8.06 2vfsA1 ALA 37 HA -0.07 0.18 0.52 -0.75 4.34 4.21 2vfsA1 ALA 37 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.39 2vfsA1 ARG 38 H -0.09 0.10 0.06 -0.55 8.46 7.97 2vfsA1 ARG 38 HA -0.18 0.33 0.90 -0.75 4.34 4.64 2vfsA1 ARG 38 HB2 -0.06 -0.16 0.01 -0.04 1.90 1.65 2vfsA1 ARG 38 HB3 -0.06 0.12 0.00 -0.04 1.80 1.82 2vfsA1 ARG 38 HG2 -0.06 0.15 -0.33 -0.04 1.67 1.38 2vfsA1 ARG 38 HG3 -0.04 -0.11 -0.13 -0.04 1.67 1.35 2vfsA1 ARG 38 HD2 -0.02 0.02 0.06 -0.04 3.22 3.23 2vfsA1 ARG 38 HD3 -0.05 0.24 0.14 -0.04 3.22 3.51 2vfsA1 VAL 39 H -0.27 0.82 0.25 -0.55 8.24 8.49 2vfsA1 VAL 39 HA -0.08 0.17 0.86 -0.75 4.13 4.33 2vfsA1 VAL 39 HB -0.54 -0.01 -0.10 -0.04 2.12 1.43 2vfsA1 VAL 39 HG13 0.10 -0.05 -0.23 -0.04 0.97 0.75 2vfsA1 VAL 39 HG23 -0.16 -0.01 -0.31 -0.04 0.95 0.44 2vfsA1 ARG 40 H -0.02 0.57 0.32 -0.55 8.46 8.78 2vfsA1 ARG 40 HA 0.12 0.18 0.46 -0.75 4.34 4.34 2vfsA1 ARG 40 HB2 -0.04 0.01 -0.07 -0.04 1.90 1.75 2vfsA1 ARG 40 HB3 -0.02 -0.01 -0.03 -0.04 1.80 1.71 2vfsA1 ARG 40 HG2 0.01 -0.00 -0.36 -0.04 1.67 1.29 2vfsA1 ARG 40 HG3 0.01 0.09 -0.31 -0.04 1.67 1.42 2vfsA1 ARG 40 HD2 0.11 0.09 0.17 -0.04 3.22 3.55 2vfsA1 ARG 40 HD3 0.07 -0.08 -0.22 -0.04 3.22 2.95 2vfsA1 VAL 41 H 0.05 0.20 0.09 -0.55 8.24 8.03 2vfsA1 VAL 41 HA -0.00 0.20 0.83 -0.75 4.13 4.40 2vfsA1 VAL 41 HB -0.01 -0.05 0.07 -0.04 2.12 2.09 2vfsA1 VAL 41 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.74 2vfsA1 VAL 41 HG23 0.03 -0.00 -0.05 -0.04 0.95 0.89 2vfsA1 LEU 42 H -0.05 0.66 0.30 -0.55 8.37 8.74 2vfsA1 LEU 42 HA -0.09 0.07 0.94 -0.75 4.35 4.51 2vfsA1 LEU 42 HB2 -0.17 0.05 -0.02 -0.04 1.64 1.46 2vfsA1 LEU 42 HB3 -0.06 -0.01 0.06 -0.04 1.64 1.58 2vfsA1 LEU 42 HG -0.02 0.19 -0.21 -0.04 1.64 1.56 2vfsA1 LEU 42 HD13 -0.13 -0.04 -0.04 -0.04 0.93 0.67 2vfsA1 LEU 42 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 2vfsA1 GLY 43 H -0.02 0.06 0.05 -0.55 8.43 7.98 2vfsA1 GLY 43 HA2 0.00 0.19 0.74 -0.51 4.01 4.43 2vfsA1 GLY 43 HA3 0.01 -0.11 0.41 -0.51 4.01 3.81 2vfsA1 SER 44 H 0.05 0.02 0.17 -0.55 8.46 8.16 2vfsA1 SER 44 HA 0.06 0.34 0.78 -0.75 4.49 4.92 2vfsA1 SER 44 HB2 0.17 0.22 0.25 -0.04 3.95 4.54 2vfsA1 SER 44 HB3 0.07 0.09 0.12 -0.04 3.93 4.17 2vfsA1 GLY 45 H 0.05 -0.04 -0.22 -0.55 8.43 7.67 2vfsA1 GLY 45 HA2 0.07 0.00 0.31 -0.51 4.01 3.88 2vfsA1 GLY 45 HA3 0.06 0.20 0.37 -0.51 4.01 4.14 2vfsA1 HIS 46 H 0.09 -0.05 -0.29 -0.55 8.41 7.62 2vfsA1 HIS 46 HA -0.19 0.21 0.70 -0.75 4.63 4.59 2vfsA1 HIS 46 HB2 -0.11 -0.14 0.01 -0.04 3.26 2.99 2vfsA1 HIS 46 HB3 -0.14 0.02 0.14 -0.04 3.20 3.17 2vfsA1 HIS 46 HD2 -0.71 -0.02 -0.05 -0.04 6.97 6.15 2vfsA1 HIS 46 HE1 -0.68 0.13 -0.05 -0.04 7.75 7.11 2vfsA1 SER 47 H -0.01 -0.04 -0.43 -0.55 8.46 7.43 2vfsA1 SER 47 HA 0.17 0.37 0.89 -0.75 4.49 5.17 2vfsA1 SER 47 HB2 0.11 0.01 0.14 -0.04 3.95 4.17 2vfsA1 SER 47 HB3 0.09 -0.03 0.05 -0.04 3.93 4.00 2vfsA1 PHE 48 H 0.36 0.59 0.20 -0.55 8.34 8.93 2vfsA1 PHE 48 HA 0.11 0.15 0.88 -0.75 4.62 5.01 2vfsA1 PHE 48 HB2 0.15 -0.00 0.14 -0.04 3.15 3.39 2vfsA1 PHE 48 HB3 0.14 -0.02 0.24 -0.04 3.06 3.38 2vfsA1 PHE 48 HD2 0.15 0.12 0.06 -0.04 7.28 7.57 2vfsA1 PHE 48 HE2 0.23 0.13 -0.13 -0.04 7.38 7.57 2vfsA1 PHE 48 HZ 0.33 0.01 -0.16 -0.04 7.32 7.46 2vfsA1 ASN 49 H 0.12 0.07 -0.09 -0.55 8.53 8.09 2vfsA1 ASN 49 HA 0.09 0.22 0.69 -0.75 4.76 5.02 2vfsA1 ASN 49 HB2 0.13 -0.08 0.13 -0.04 2.88 3.03 2vfsA1 ASN 49 HB3 0.12 0.14 -0.24 -0.04 2.79 2.77 2vfsA1 ASN 49 HD21 0.39 0.44 0.02 -0.04 7.03 7.84 2vfsA1 ASN 49 HD22 0.30 0.30 -0.10 -0.04 7.74 8.20 2vfsA1 GLU 50 H 0.12 0.24 0.09 -0.55 8.60 8.51 2vfsA1 GLU 50 HA 0.11 0.14 0.46 -0.75 4.29 4.25 2vfsA1 GLU 50 HB2 0.19 0.04 0.09 -0.04 2.09 2.37 2vfsA1 GLU 50 HB3 0.13 -0.01 0.17 -0.04 1.99 2.23 2vfsA1 GLU 50 HG2 0.06 0.02 -0.11 -0.04 2.34 2.26 2vfsA1 GLU 50 HG3 0.09 0.03 0.03 -0.04 2.34 2.45 2vfsA1 ILE 51 H -0.25 0.10 -0.56 -0.55 8.25 7.00 2vfsA1 ILE 51 HA -0.66 0.05 0.36 -0.75 4.18 3.18 2vfsA1 ILE 51 HB -1.00 0.09 0.05 -0.04 1.89 0.99 2vfsA1 ILE 51 HG12 -0.19 0.04 -0.12 -0.04 1.49 1.18 2vfsA1 ILE 51 HG13 -0.54 0.00 0.05 -0.04 1.21 0.68 2vfsA1 ILE 51 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.71 2vfsA1 ILE 51 HD13 -0.06 0.02 -0.07 -0.04 0.88 0.72 2vfsA1 ALA 52 H 0.03 0.06 -0.27 -0.55 8.40 7.67 2vfsA1 ALA 52 HA -0.08 0.27 0.59 -0.75 4.34 4.37 2vfsA1 ALA 52 HB3 -0.16 -0.02 0.01 -0.04 1.41 1.19 2vfsA1 GLU 53 H 0.09 0.24 -0.43 -0.55 8.60 7.95 2vfsA1 GLU 53 HA 0.10 0.05 0.29 -0.75 4.29 3.97 2vfsA1 GLU 53 HB2 0.30 -0.04 0.04 -0.04 2.09 2.35 2vfsA1 GLU 53 HB3 0.14 0.21 0.16 -0.04 1.99 2.46 2vfsA1 GLU 53 HG2 0.11 0.01 0.01 -0.04 2.34 2.43 2vfsA1 GLU 53 HG3 0.09 -0.01 -0.32 -0.04 2.34 2.06 2vfsA1 PRO 54 HA -0.00 0.15 0.44 -0.51 4.44 4.52 2vfsA1 PRO 54 HB2 -0.01 0.23 -0.25 -0.04 2.28 2.21 2vfsA1 PRO 54 HB3 -0.03 0.14 -0.25 -0.04 2.02 1.84 2vfsA1 PRO 54 HG2 -0.01 0.13 -0.11 -0.04 2.03 2.00 2vfsA1 PRO 54 HG3 -0.07 0.02 -0.15 -0.04 2.03 1.79 2vfsA1 PRO 54 HD2 0.06 -0.11 0.16 -0.04 3.68 3.74 2vfsA1 PRO 54 HD3 -0.11 0.15 0.17 -0.04 3.65 3.81 2vfsA1 GLY 55 H 0.05 -0.07 -0.17 -0.55 8.43 7.70 2vfsA1 GLY 55 HA2 0.04 -0.09 0.35 -0.51 4.01 3.80 2vfsA1 GLY 55 HA3 0.03 0.16 0.61 -0.51 4.01 4.30 2vfsA1 ASP 56 H 0.02 0.05 0.14 -0.55 8.40 8.06 2vfsA1 ASP 56 HA 0.01 0.06 0.51 -0.75 4.63 4.46 2vfsA1 ASP 56 HB2 0.01 0.01 0.09 -0.04 2.71 2.78 2vfsA1 ASP 56 HB3 0.01 0.03 0.04 -0.04 2.70 2.73 2vfsA1 GLY 57 H 0.00 0.10 0.12 -0.55 8.43 8.10 2vfsA1 GLY 57 HA2 -0.01 -0.04 0.41 -0.51 4.01 3.87 2vfsA1 GLY 57 HA3 -0.01 0.17 0.79 -0.51 4.01 4.45 2vfsA1 GLY 58 H -0.01 0.36 -0.72 -0.55 8.43 7.52 2vfsA1 GLY 58 HA2 -0.04 0.07 0.44 -0.51 4.01 3.97 2vfsA1 GLY 58 HA3 -0.02 0.12 0.13 -0.51 4.01 3.72 2vfsA1 VAL 59 H -0.05 0.61 0.36 -0.55 8.24 8.61 2vfsA1 VAL 59 HA -0.02 0.08 0.79 -0.75 4.13 4.23 2vfsA1 VAL 59 HB -0.05 0.09 0.20 -0.04 2.12 2.32 2vfsA1 VAL 59 HG13 -0.02 -0.03 -0.29 -0.04 0.97 0.58 2vfsA1 VAL 59 HG23 -0.03 -0.00 0.02 -0.04 0.95 0.90 2vfsA1 LEU 60 H -0.03 0.59 0.35 -0.55 8.37 8.73 2vfsA1 LEU 60 HA -0.06 0.32 0.91 -0.75 4.35 4.77 2vfsA1 LEU 60 HB2 -0.07 0.01 0.04 -0.04 1.64 1.58 2vfsA1 LEU 60 HB3 -0.05 -0.07 0.21 -0.04 1.64 1.68 2vfsA1 LEU 60 HG -0.12 -0.07 -0.13 -0.04 1.64 1.29 2vfsA1 LEU 60 HD13 -0.26 0.04 -0.06 -0.04 0.93 0.61 2vfsA1 LEU 60 HD23 -0.17 -0.03 -0.10 -0.04 0.89 0.55 2vfsA1 LEU 61 H -0.03 0.64 0.33 -0.55 8.37 8.76 2vfsA1 LEU 61 HA -0.02 0.16 1.00 -0.75 4.35 4.73 2vfsA1 LEU 61 HB2 0.00 0.02 -0.11 -0.04 1.64 1.51 2vfsA1 LEU 61 HB3 0.02 0.01 -0.02 -0.04 1.64 1.62 2vfsA1 LEU 61 HG -0.00 -0.04 -0.44 -0.04 1.64 1.12 2vfsA1 LEU 61 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.83 2vfsA1 LEU 61 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.75 2vfsA1 SER 62 H -0.03 0.88 0.46 -0.55 8.46 9.22 2vfsA1 SER 62 HA -0.02 0.29 1.10 -0.75 4.49 5.10 2vfsA1 SER 62 HB2 -0.02 0.05 0.04 -0.04 3.95 3.98 2vfsA1 SER 62 HB3 -0.03 0.06 0.12 -0.04 3.93 4.04 2vfsA1 LEU 63 H -0.02 0.25 0.18 -0.55 8.37 8.24 2vfsA1 LEU 63 HA -0.02 0.23 0.82 -0.75 4.35 4.63 2vfsA1 LEU 63 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 2vfsA1 LEU 63 HB3 -0.01 -0.04 0.16 -0.04 1.64 1.71 2vfsA1 LEU 63 HG -0.01 0.04 -0.10 -0.04 1.64 1.53 2vfsA1 LEU 63 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2vfsA1 LEU 63 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.71 2vfsA1 ALA 64 H -0.01 0.11 -0.18 -0.55 8.40 7.77 2vfsA1 ALA 64 HA 0.01 0.07 0.27 -0.75 4.34 3.93 2vfsA1 ALA 64 HB3 0.01 0.02 0.02 -0.04 1.41 1.41 2vfsA1 GLY 65 H -0.05 0.04 -0.47 -0.55 8.43 7.41 2vfsA1 GLY 65 HA2 0.11 0.09 0.63 -0.51 4.01 4.34 2vfsA1 GLY 65 HA3 -0.17 0.09 0.10 -0.51 4.01 3.52 2vfsA1 LEU 66 H 0.00 0.29 -0.24 -0.55 8.37 7.87 2vfsA1 LEU 66 HA 0.05 0.14 0.57 -0.75 4.35 4.36 2vfsA1 LEU 66 HB2 0.00 0.07 0.07 -0.04 1.64 1.74 2vfsA1 LEU 66 HB3 0.01 -0.00 0.02 -0.04 1.64 1.63 2vfsA1 LEU 66 HG -0.02 0.08 -0.10 -0.04 1.64 1.57 2vfsA1 LEU 66 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 2vfsA1 LEU 66 HD23 0.01 -0.01 -0.43 -0.04 0.89 0.42 2vfsA1 PRO 67 HA 0.02 0.08 0.45 -0.51 4.44 4.49 2vfsA1 PRO 67 HB2 0.01 -0.07 0.04 -0.04 2.28 2.21 2vfsA1 PRO 67 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 2vfsA1 PRO 67 HG2 0.02 -0.03 0.11 -0.04 2.03 2.09 2vfsA1 PRO 67 HG3 0.02 0.10 0.12 -0.04 2.03 2.23 2vfsA1 PRO 67 HD2 0.02 -0.03 0.20 -0.04 3.68 3.83 2vfsA1 PRO 67 HD3 0.04 0.32 0.25 -0.04 3.65 4.22 2vfsA1 SER 68 H 0.01 0.16 0.09 -0.55 8.46 8.17 2vfsA1 SER 68 HA 0.00 0.10 0.56 -0.75 4.49 4.40 2vfsA1 SER 68 HB2 0.01 0.01 0.18 -0.04 3.95 4.11 2vfsA1 SER 68 HB3 0.00 -0.06 0.08 -0.04 3.93 3.92 2vfsA1 VAL 69 H 0.00 0.30 0.09 -0.55 8.24 8.09 2vfsA1 VAL 69 HA 0.00 0.04 0.24 -0.75 4.13 3.66 2vfsA1 VAL 69 HB -0.00 -0.08 0.08 -0.04 2.12 2.08 2vfsA1 VAL 69 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.77 2vfsA1 VAL 69 HG23 0.00 0.05 -0.04 -0.04 0.95 0.92 2vfsA1 VAL 70 H 0.00 0.21 0.09 -0.55 8.24 7.99 2vfsA1 VAL 70 HA -0.00 0.20 0.75 -0.75 4.13 4.32 2vfsA1 VAL 70 HB 0.01 0.00 0.19 -0.04 2.12 2.28 2vfsA1 VAL 70 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 2vfsA1 VAL 70 HG23 0.00 0.05 -0.18 -0.04 0.95 0.77 2vfsA1 ASP 71 H 0.00 0.66 0.14 -0.55 8.40 8.65 2vfsA1 ASP 71 HA 0.00 0.17 0.76 -0.75 4.63 4.81 2vfsA1 ASP 71 HB2 0.00 -0.02 -0.05 -0.04 2.71 2.60 2vfsA1 ASP 71 HB3 -0.00 -0.04 0.18 -0.04 2.70 2.80 2vfsA1 VAL 72 H 0.01 0.24 0.10 -0.55 8.24 8.04 2vfsA1 VAL 72 HA 0.00 0.18 0.79 -0.75 4.13 4.34 2vfsA1 VAL 72 HB 0.01 0.00 0.10 -0.04 2.12 2.18 2vfsA1 VAL 72 HG13 0.00 0.01 -0.21 -0.04 0.97 0.73 2vfsA1 VAL 72 HG23 0.02 0.02 -0.18 -0.04 0.95 0.76 2vfsA1 ASP 73 H -0.00 0.69 0.25 -0.55 8.40 8.78 2vfsA1 ASP 73 HA -0.00 0.11 0.81 -0.75 4.63 4.79 2vfsA1 ASP 73 HB2 -0.01 0.06 0.03 -0.04 2.71 2.75 2vfsA1 ASP 73 HB3 -0.01 -0.01 0.19 -0.04 2.70 2.83 2vfsA1 THR 74 H -0.01 0.26 0.01 -0.55 8.28 8.00 2vfsA1 THR 74 HA -0.01 0.12 0.28 -0.75 4.39 4.02 2vfsA1 THR 74 HB -0.01 0.11 0.05 -0.04 4.32 4.42 2vfsA1 THR 74 HG23 -0.01 0.03 0.02 -0.04 1.22 1.22 2vfsA1 ALA 75 H -0.01 0.02 -0.15 -0.55 8.40 7.71 2vfsA1 ALA 75 HA -0.01 0.13 0.42 -0.75 4.34 4.13 2vfsA1 ALA 75 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.41 2vfsA1 ALA 76 H -0.01 -0.02 -0.22 -0.55 8.40 7.60 2vfsA1 ALA 76 HA -0.01 0.13 0.41 -0.75 4.34 4.11 2vfsA1 ALA 76 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 2vfsA1 ARG 77 H -0.01 0.17 -0.49 -0.55 8.46 7.57 2vfsA1 ARG 77 HA -0.02 0.00 0.25 -0.75 4.34 3.82 2vfsA1 ARG 77 HB2 -0.02 0.12 0.13 -0.04 1.90 2.09 2vfsA1 ARG 77 HB3 -0.03 0.02 0.16 -0.04 1.80 1.91 2vfsA1 ARG 77 HG2 -0.03 -0.03 -0.05 -0.04 1.67 1.53 2vfsA1 ARG 77 HG3 -0.02 0.11 -0.16 -0.04 1.67 1.57 2vfsA1 ARG 77 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.13 2vfsA1 ARG 77 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.16 2vfsA1 THR 78 H -0.01 0.29 0.02 -0.55 8.28 8.03 2vfsA1 THR 78 HA -0.01 0.34 0.83 -0.75 4.39 4.80 2vfsA1 THR 78 HB -0.00 -0.03 0.01 -0.04 4.32 4.25 2vfsA1 THR 78 HG23 -0.01 0.05 -0.22 -0.04 1.22 1.00 2vfsA1 VAL 79 H 0.00 0.53 0.25 -0.55 8.24 8.48 2vfsA1 VAL 79 HA 0.00 0.24 0.72 -0.75 4.13 4.34 2vfsA1 VAL 79 HB 0.01 0.03 -0.16 -0.04 2.12 1.97 2vfsA1 VAL 79 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 2vfsA1 VAL 79 HG23 0.01 -0.01 -0.37 -0.04 0.95 0.54 2vfsA1 ARG 80 H 0.00 0.56 0.21 -0.55 8.46 8.68 2vfsA1 ARG 80 HA -0.00 0.27 1.01 -0.75 4.34 4.86 2vfsA1 ARG 80 HB2 -0.00 0.00 0.01 -0.04 1.90 1.87 2vfsA1 ARG 80 HB3 -0.00 -0.04 0.15 -0.04 1.80 1.87 2vfsA1 ARG 80 HG2 -0.00 -0.03 -0.28 -0.04 1.67 1.32 2vfsA1 ARG 80 HG3 -0.00 0.03 -0.12 -0.04 1.67 1.53 2vfsA1 ARG 80 HD2 -0.00 0.01 -0.10 -0.04 3.22 3.09 2vfsA1 ARG 80 HD3 -0.00 -0.01 -0.08 -0.04 3.22 3.08 2vfsA1 VAL 81 H -0.01 0.76 0.35 -0.55 8.24 8.80 2vfsA1 VAL 81 HA -0.02 0.36 1.05 -0.75 4.13 4.77 2vfsA1 VAL 81 HB -0.03 -0.05 -0.22 -0.04 2.12 1.79 2vfsA1 VAL 81 HG13 -0.05 0.02 -0.05 -0.04 0.97 0.85 2vfsA1 VAL 81 HG23 -0.06 0.07 -0.02 -0.04 0.95 0.89 2vfsA1 GLY 82 H -0.02 0.54 0.28 -0.55 8.43 8.68 2vfsA1 GLY 82 HA2 -0.01 0.25 0.68 -0.51 4.01 4.41 2vfsA1 GLY 82 HA3 -0.01 -0.01 0.43 -0.51 4.01 3.91 2vfsA1 GLY 83 H -0.02 0.50 0.18 -0.55 8.43 8.54 2vfsA1 GLY 83 HA2 -0.03 -0.01 0.23 -0.51 4.01 3.69 2vfsA1 GLY 83 HA3 -0.02 0.26 0.39 -0.51 4.01 4.12 2vfsA1 GLY 84 H -0.02 0.11 -0.25 -0.55 8.43 7.73 2vfsA1 GLY 84 HA2 -0.01 0.04 0.50 -0.51 4.01 4.03 2vfsA1 GLY 84 HA3 -0.01 0.05 0.14 -0.51 4.01 3.68 2vfsA1 VAL 85 H -0.03 0.30 -0.28 -0.55 8.24 7.67 2vfsA1 VAL 85 HA -0.02 0.06 0.43 -0.75 4.13 3.85 2vfsA1 VAL 85 HB -0.06 0.08 0.04 -0.04 2.12 2.14 2vfsA1 VAL 85 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.79 2vfsA1 VAL 85 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.85 2vfsA1 ARG 86 H -0.00 0.13 0.17 -0.55 8.46 8.21 2vfsA1 ARG 86 HA -0.04 0.19 0.74 -0.75 4.34 4.47 2vfsA1 ARG 86 HB2 0.06 -0.06 0.04 -0.04 1.90 1.90 2vfsA1 ARG 86 HB3 0.07 0.01 -0.01 -0.04 1.80 1.84 2vfsA1 ARG 86 HG2 0.03 -0.09 -0.39 -0.04 1.67 1.17 2vfsA1 ARG 86 HG3 0.03 0.10 -0.07 -0.04 1.67 1.68 2vfsA1 ARG 86 HD2 0.07 0.01 -0.09 -0.04 3.22 3.18 2vfsA1 ARG 86 HD3 0.08 0.07 -0.44 -0.04 3.22 2.90 2vfsA1 TYR 87 H 0.12 0.52 0.27 -0.55 8.29 8.65 2vfsA1 TYR 87 HA 0.03 0.00 0.34 -0.75 4.56 4.18 2vfsA1 TYR 87 HB2 -0.04 0.14 0.25 -0.04 3.06 3.36 2vfsA1 TYR 87 HB3 -0.01 0.01 0.02 -0.04 2.98 2.96 2vfsA1 TYR 87 HD2 0.03 0.07 -0.00 -0.04 7.15 7.20 2vfsA1 TYR 87 HE2 0.04 0.03 -0.04 -0.04 6.85 6.84 2vfsA1 ALA 88 H 0.07 0.31 -0.14 -0.55 8.40 8.10 2vfsA1 ALA 88 HA 0.01 0.09 0.36 -0.75 4.34 4.05 2vfsA1 ALA 88 HB3 0.04 0.00 -0.04 -0.04 1.41 1.36 2vfsA1 GLU 89 H 0.06 0.10 -0.21 -0.55 8.60 8.01 2vfsA1 GLU 89 HA 0.04 0.09 0.47 -0.75 4.29 4.14 2vfsA1 GLU 89 HB2 0.04 0.01 0.08 -0.04 2.09 2.17 2vfsA1 GLU 89 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 2vfsA1 GLU 89 HG2 0.02 0.00 -0.24 -0.04 2.34 2.08 2vfsA1 GLU 89 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 2vfsA1 LEU 90 H 0.01 0.50 -0.05 -0.55 8.37 8.28 2vfsA1 LEU 90 HA 0.03 0.01 0.40 -0.75 4.35 4.03 2vfsA1 LEU 90 HB2 -0.06 -0.01 -0.02 -0.04 1.64 1.50 2vfsA1 LEU 90 HB3 0.02 0.07 0.07 -0.04 1.64 1.76 2vfsA1 LEU 90 HG 0.13 0.02 -0.29 -0.04 1.64 1.46 2vfsA1 LEU 90 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.82 2vfsA1 LEU 90 HD23 -0.08 0.00 -0.12 -0.04 0.89 0.65 2vfsA1 ALA 91 H 0.09 0.62 -0.26 -0.55 8.40 8.30 2vfsA1 ALA 91 HA 0.32 -0.01 0.29 -0.75 4.34 4.18 2vfsA1 ALA 91 HB3 -0.15 0.01 0.08 -0.04 1.41 1.31 2vfsA1 ARG 92 H -0.01 0.44 -0.12 -0.55 8.46 8.22 2vfsA1 ARG 92 HA -0.11 0.00 0.43 -0.75 4.34 3.90 2vfsA1 ARG 92 HB2 0.03 0.19 0.23 -0.04 1.90 2.30 2vfsA1 ARG 92 HB3 0.03 0.02 0.04 -0.04 1.80 1.85 2vfsA1 ARG 92 HG2 0.05 -0.02 0.02 -0.04 1.67 1.68 2vfsA1 ARG 92 HG3 0.07 -0.02 0.05 -0.04 1.67 1.73 2vfsA1 ARG 92 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 2vfsA1 ARG 92 HD3 0.05 0.01 -0.02 -0.04 3.22 3.23 2vfsA1 VAL 93 H 0.03 0.48 -0.22 -0.55 8.24 7.98 2vfsA1 VAL 93 HA 0.03 0.03 0.36 -0.75 4.13 3.80 2vfsA1 VAL 93 HB 0.04 0.07 0.12 -0.04 2.12 2.30 2vfsA1 VAL 93 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 2vfsA1 VAL 93 HG23 0.02 0.04 0.03 -0.04 0.95 1.01 2vfsA1 VAL 94 H 0.10 0.59 -0.06 -0.55 8.24 8.33 2vfsA1 VAL 94 HA 0.06 -0.01 0.29 -0.75 4.13 3.72 2vfsA1 VAL 94 HB 0.06 -0.06 -0.22 -0.04 2.12 1.86 2vfsA1 VAL 94 HG13 0.08 0.04 -0.11 -0.04 0.97 0.93 2vfsA1 VAL 94 HG23 0.37 0.06 -0.06 -0.04 0.95 1.28 2vfsA1 HIS 95 H 0.23 0.61 -0.15 -0.55 8.41 8.56 2vfsA1 HIS 95 HA 0.27 0.22 0.52 -0.75 4.63 4.89 2vfsA1 HIS 95 HB2 -0.24 -0.02 0.16 -0.04 3.26 3.12 2vfsA1 HIS 95 HB3 -0.22 0.08 0.15 -0.04 3.20 3.17 2vfsA1 HIS 95 HD2 0.07 0.02 -0.08 -0.04 6.97 6.93 2vfsA1 HIS 95 HE1 0.21 -0.01 -0.02 -0.04 7.75 7.89 2vfsA1 ALA 96 H 0.06 0.50 -0.18 -0.55 8.40 8.24 2vfsA1 ALA 96 HA -0.05 0.01 0.45 -0.75 4.34 3.99 2vfsA1 ALA 96 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 2vfsA1 ARG 97 H 0.00 0.37 -0.49 -0.55 8.46 7.79 2vfsA1 ARG 97 HA -0.02 0.12 0.82 -0.75 4.34 4.51 2vfsA1 ARG 97 HB2 0.00 0.05 0.03 -0.04 1.90 1.94 2vfsA1 ARG 97 HB3 -0.01 -0.09 0.15 -0.04 1.80 1.81 2vfsA1 ARG 97 HG2 0.01 0.30 0.02 -0.04 1.67 1.96 2vfsA1 ARG 97 HG3 0.01 -0.13 -0.01 -0.04 1.67 1.50 2vfsA1 ARG 97 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.16 2vfsA1 ARG 97 HD3 -0.00 0.07 -0.17 -0.04 3.22 3.08 2vfsA1 GLY 98 H -0.09 0.52 -0.26 -0.55 8.43 8.05 2vfsA1 GLY 98 HA2 -0.10 0.04 0.36 -0.51 4.01 3.80 2vfsA1 GLY 98 HA3 -0.04 0.02 0.45 -0.51 4.01 3.92 2vfsA1 LEU 99 H -0.00 0.46 -0.01 -0.55 8.37 8.27 2vfsA1 LEU 99 HA -0.08 0.19 0.95 -0.75 4.35 4.65 2vfsA1 LEU 99 HB2 -0.03 -0.05 -0.12 -0.04 1.64 1.41 2vfsA1 LEU 99 HB3 -0.08 -0.07 0.01 -0.04 1.64 1.46 2vfsA1 LEU 99 HG -0.03 0.07 -0.53 -0.04 1.64 1.11 2vfsA1 LEU 99 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2vfsA1 LEU 99 HD23 -0.04 0.01 -0.20 -0.04 0.89 0.62 2vfsA1 ALA 100 H -0.25 0.36 0.19 -0.55 8.40 8.16 2vfsA1 ALA 100 HA -1.28 0.01 0.65 -0.75 4.34 2.97 2vfsA1 ALA 100 HB3 -1.51 0.05 -0.21 -0.04 1.41 -0.30 2vfsA1 LEU 101 H -1.44 0.07 0.10 -0.55 8.37 6.55 2vfsA1 LEU 101 HA -0.10 0.25 0.82 -0.75 4.35 4.56 2vfsA1 LEU 101 HB2 0.26 -0.02 0.02 -0.04 1.64 1.86 2vfsA1 LEU 101 HB3 0.13 0.04 0.11 -0.04 1.64 1.87 2vfsA1 LEU 101 HG 0.13 -0.08 -0.10 -0.04 1.64 1.55 2vfsA1 LEU 101 HD13 0.44 -0.01 -0.03 -0.04 0.93 1.29 2vfsA1 LEU 101 HD23 0.11 0.03 -0.03 -0.04 0.89 0.96 2vfsA1 PRO 102 HA 0.19 0.13 0.54 -0.51 4.44 4.79 2vfsA1 PRO 102 HB2 0.12 0.02 -0.02 -0.04 2.28 2.36 2vfsA1 PRO 102 HB3 0.06 0.03 0.04 -0.04 2.02 2.12 2vfsA1 PRO 102 HG2 0.07 0.03 -0.03 -0.04 2.03 2.06 2vfsA1 PRO 102 HG3 0.04 0.05 0.01 -0.04 2.03 2.09 2vfsA1 PRO 102 HD2 0.06 0.06 0.22 -0.04 3.68 3.98 2vfsA1 PRO 102 HD3 0.01 0.21 0.15 -0.04 3.65 3.99 2vfsA1 ASN 103 H 0.15 0.17 -0.19 -0.55 8.53 8.12 2vfsA1 ASN 103 HA 0.22 0.14 0.38 -0.75 4.76 4.75 2vfsA1 ASN 103 HB2 0.07 0.03 -0.48 -0.04 2.88 2.47 2vfsA1 ASN 103 HB3 0.03 -0.11 -0.22 -0.04 2.79 2.45 2vfsA1 ASN 103 HD21 -0.03 0.21 0.11 -0.04 7.03 7.28 2vfsA1 ASN 103 HD22 -0.01 0.04 -0.12 -0.04 7.74 7.60 2vfsA1 MET 104 H 0.02 0.38 0.11 -0.55 8.47 8.43 2vfsA1 MET 104 HA -0.25 0.03 0.54 -0.75 4.52 4.08 2vfsA1 MET 104 HB2 -0.02 0.04 -0.19 -0.04 2.15 1.95 2vfsA1 MET 104 HB3 -0.14 0.02 -0.08 -0.04 2.03 1.79 2vfsA1 MET 104 HG2 0.08 0.01 -0.07 -0.04 2.63 2.61 2vfsA1 MET 104 HG3 0.25 -0.04 -0.64 -0.04 2.56 2.08 2vfsA1 MET 104 HE3 0.00 -0.00 -0.07 -0.04 2.10 1.99 2vfsA1 ALA 105 H -0.35 0.04 -0.05 -0.55 8.40 7.49 2vfsA1 ALA 105 HA -0.23 0.24 0.48 -0.75 4.34 4.07 2vfsA1 ALA 105 HB3 -0.22 -0.01 0.01 -0.04 1.41 1.15 2vfsA1 SER 106 H -0.24 0.14 0.09 -0.55 8.46 7.90 2vfsA1 SER 106 HA -0.55 0.13 0.28 -0.75 4.49 3.60 2vfsA1 SER 106 HB2 -0.13 -0.00 0.04 -0.04 3.95 3.81 2vfsA1 SER 106 HB3 -0.32 0.06 0.07 -0.04 3.93 3.70 2vfsA1 LEU 107 H -0.14 0.10 -0.26 -0.55 8.37 7.52 2vfsA1 LEU 107 HA 0.06 0.29 0.78 -0.75 4.35 4.73 2vfsA1 LEU 107 HB2 0.05 0.03 -0.14 -0.04 1.64 1.54 2vfsA1 LEU 107 HB3 -0.21 -0.07 -0.01 -0.04 1.64 1.31 2vfsA1 LEU 107 HG -0.06 -0.05 -0.09 -0.04 1.64 1.39 2vfsA1 LEU 107 HD13 0.22 0.05 -0.05 -0.04 0.93 1.10 2vfsA1 LEU 107 HD23 -0.31 0.00 -0.14 -0.04 0.89 0.40 2vfsA1 PRO 108 HA -0.12 0.07 0.30 -0.51 4.44 4.19 2vfsA1 PRO 108 HB2 -0.16 -0.14 -0.00 -0.04 2.28 1.93 2vfsA1 PRO 108 HB3 -0.14 0.12 -0.01 -0.04 2.02 1.96 2vfsA1 PRO 108 HG2 -0.87 0.04 0.00 -0.04 2.03 1.16 2vfsA1 PRO 108 HG3 -0.23 0.11 0.01 -0.04 2.03 1.88 2vfsA1 PRO 108 HD2 -0.18 0.20 0.10 -0.04 3.68 3.76 2vfsA1 PRO 108 HD3 -0.10 0.30 0.11 -0.04 3.65 3.93 2vfsA1 HIS 109 H -0.25 0.23 -0.33 -0.55 8.41 7.52 2vfsA1 HIS 109 HA 0.00 -0.03 0.38 -0.75 4.63 4.22 2vfsA1 HIS 109 HB2 -0.07 0.07 0.11 -0.04 3.26 3.33 2vfsA1 HIS 109 HB3 -0.00 0.02 0.12 -0.04 3.20 3.30 2vfsA1 HIS 109 HD2 -0.00 0.09 0.10 -0.04 6.97 7.11 2vfsA1 HIS 109 HE1 0.03 -0.04 0.01 -0.04 7.75 7.70 2vfsA1 ILE 110 H 0.04 0.41 -0.18 -0.55 8.25 7.97 2vfsA1 ILE 110 HA -0.00 0.16 0.89 -0.75 4.18 4.46 2vfsA1 ILE 110 HB -0.03 0.01 -0.05 -0.04 1.89 1.78 2vfsA1 ILE 110 HG12 -0.85 0.12 -0.28 -0.04 1.49 0.43 2vfsA1 ILE 110 HG13 -0.35 -0.08 -0.57 -0.04 1.21 0.17 2vfsA1 ILE 110 HG23 -0.00 0.01 -0.06 -0.04 0.93 0.83 2vfsA1 ILE 110 HD13 -0.41 0.00 -0.07 -0.04 0.88 0.35 2vfsA1 SER 111 H 0.05 0.02 0.14 -0.55 8.46 8.12 2vfsA1 SER 111 HA -0.01 0.27 0.36 -0.75 4.49 4.35 2vfsA1 SER 111 HB2 0.01 0.22 0.07 -0.04 3.95 4.21 2vfsA1 SER 111 HB3 0.03 -0.23 0.23 -0.04 3.93 3.92 2vfsA1 VAL 112 H -0.14 0.80 0.28 -0.55 8.24 8.63 2vfsA1 VAL 112 HA -0.20 0.05 0.51 -0.75 4.13 3.74 2vfsA1 VAL 112 HB -0.18 0.09 0.05 -0.04 2.12 2.05 2vfsA1 VAL 112 HG13 -0.15 -0.00 -0.17 -0.04 0.97 0.61 2vfsA1 VAL 112 HG23 -0.76 0.03 -0.12 -0.04 0.95 0.06 2vfsA1 ALA 113 H -0.05 0.38 0.01 -0.55 8.40 8.20 2vfsA1 ALA 113 HA -0.01 0.08 0.35 -0.75 4.34 4.01 2vfsA1 ALA 113 HB3 -0.03 0.03 0.12 -0.04 1.41 1.50 2vfsA1 GLY 114 H 0.01 0.07 -0.29 -0.55 8.43 7.68 2vfsA1 GLY 114 HA2 0.02 0.10 0.26 -0.51 4.01 3.89 2vfsA1 GLY 114 HA3 0.04 -0.09 0.24 -0.51 4.01 3.68 2vfsA1 SER 115 H 0.08 0.49 -0.35 -0.55 8.46 8.14 2vfsA1 SER 115 HA 0.11 0.00 0.43 -0.75 4.49 4.28 2vfsA1 SER 115 HB2 0.30 0.14 0.14 -0.04 3.95 4.49 2vfsA1 SER 115 HB3 0.17 -0.09 -0.05 -0.04 3.93 3.91 2vfsA1 VAL 116 H 0.08 0.61 -0.09 -0.55 8.24 8.29 2vfsA1 VAL 116 HA 0.07 -0.05 0.39 -0.75 4.13 3.79 2vfsA1 VAL 116 HB 0.02 -0.08 -0.04 -0.04 2.12 1.97 2vfsA1 VAL 116 HG13 0.11 0.01 -0.19 -0.04 0.97 0.86 2vfsA1 VAL 116 HG23 0.00 0.08 -0.02 -0.04 0.95 0.97 2vfsA1 ALA 117 H 0.03 0.38 -0.39 -0.55 8.40 7.87 2vfsA1 ALA 117 HA -0.05 0.02 0.50 -0.75 4.34 4.05 2vfsA1 ALA 117 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2vfsA1 THR 118 H 0.08 0.25 -0.44 -0.55 8.28 7.62 2vfsA1 THR 118 HA 0.12 0.24 0.86 -0.75 4.39 4.86 2vfsA1 THR 118 HB 0.37 -0.17 0.03 -0.04 4.32 4.51 2vfsA1 THR 118 HG23 0.15 0.01 -0.18 -0.04 1.22 1.16 2vfsA1 GLY 119 H 0.07 0.18 -0.04 -0.55 8.43 8.09 2vfsA1 GLY 119 HA2 0.07 -0.03 0.27 -0.51 4.01 3.81 2vfsA1 GLY 119 HA3 0.04 0.20 0.70 -0.51 4.01 4.44 2vfsA1 THR 120 H 0.10 0.27 0.10 -0.55 8.28 8.20 2vfsA1 THR 120 HA 0.21 0.07 0.35 -0.75 4.39 4.26 2vfsA1 THR 120 HB 0.08 -0.09 -0.05 -0.04 4.32 4.22 2vfsA1 THR 120 HG23 -0.05 0.00 -0.10 -0.04 1.22 1.02 2vfsA1 HIS 121 H -0.30 0.28 0.21 -0.55 8.41 8.05 2vfsA1 HIS 121 HA -0.01 -0.08 0.67 -0.75 4.63 4.45 2vfsA1 HIS 121 HB2 -0.01 0.15 -0.04 -0.04 3.26 3.33 2vfsA1 HIS 121 HB3 0.01 0.01 -0.20 -0.04 3.20 2.97 2vfsA1 HIS 121 HD2 0.07 0.13 -0.03 -0.04 6.97 7.09 2vfsA1 HIS 121 HE1 -0.00 -0.04 -0.16 -0.04 7.75 7.51 2vfsA1 GLY 122 H 0.03 0.14 -0.07 -0.55 8.43 7.99 2vfsA1 GLY 122 HA2 -0.12 0.10 0.74 -0.51 4.01 4.22 2vfsA1 GLY 122 HA3 -0.05 0.11 0.39 -0.51 4.01 3.95 2vfsA1 SER 123 H -0.01 0.18 0.19 -0.55 8.46 8.27 2vfsA1 SER 123 HA 0.00 0.48 1.04 -0.75 4.49 5.26 2vfsA1 SER 123 HB2 -0.03 -0.03 -0.07 -0.04 3.95 3.78 2vfsA1 SER 123 HB3 -0.04 -0.07 0.03 -0.04 3.93 3.81 2vfsA1 GLY 124 H -0.09 0.03 0.23 -0.55 8.43 8.06 2vfsA1 GLY 124 HA2 -0.15 0.08 0.55 -0.51 4.01 3.99 2vfsA1 GLY 124 HA3 -0.25 0.34 1.04 -0.51 4.01 4.63 2vfsA1 VAL 125 H -0.12 0.30 0.18 -0.55 8.24 8.06 2vfsA1 VAL 125 HA -0.08 0.05 0.14 -0.75 4.13 3.49 2vfsA1 VAL 125 HB -0.06 -0.03 0.06 -0.04 2.12 2.05 2vfsA1 VAL 125 HG13 -0.10 0.04 -0.05 -0.04 0.97 0.82 2vfsA1 VAL 125 HG23 -0.07 0.03 0.01 -0.04 0.95 0.87 2vfsA1 GLY 126 H -0.12 0.13 -0.22 -0.55 8.43 7.67 2vfsA1 GLY 126 HA2 -0.05 0.14 0.72 -0.51 4.01 4.30 2vfsA1 GLY 126 HA3 -0.06 0.01 0.27 -0.51 4.01 3.72 2vfsA1 ASN 127 H -0.12 0.40 -0.37 -0.55 8.53 7.88 2vfsA1 ASN 127 HA -0.07 0.07 0.74 -0.75 4.76 4.75 2vfsA1 ASN 127 HB2 -0.15 0.12 0.00 -0.04 2.88 2.81 2vfsA1 ASN 127 HB3 -0.09 0.03 -0.06 -0.04 2.79 2.63 2vfsA1 ASN 127 HD21 -1.51 -0.02 0.08 -0.04 7.03 5.54 2vfsA1 ASN 127 HD22 -0.40 0.40 0.34 -0.04 7.74 8.04 2vfsA1 GLY 128 H -0.01 0.13 0.10 -0.55 8.43 8.10 2vfsA1 GLY 128 HA2 -0.00 0.16 0.49 -0.51 4.01 4.15 2vfsA1 GLY 128 HA3 0.01 0.00 0.28 -0.51 4.01 3.80 2vfsA1 SER 129 H 0.03 0.11 0.07 -0.55 8.46 8.12 2vfsA1 SER 129 HA 0.09 0.12 0.41 -0.75 4.49 4.34 2vfsA1 SER 129 HB2 0.08 0.18 0.02 -0.04 3.95 4.19 2vfsA1 SER 129 HB3 0.06 0.10 0.06 -0.04 3.93 4.10 2vfsA1 LEU 130 H 0.06 0.65 0.23 -0.55 8.37 8.76 2vfsA1 LEU 130 HA 0.06 0.14 0.29 -0.75 4.35 4.08 2vfsA1 LEU 130 HB2 0.07 0.02 -0.07 -0.04 1.64 1.62 2vfsA1 LEU 130 HB3 0.13 -0.02 -0.07 -0.04 1.64 1.64 2vfsA1 LEU 130 HG -0.04 0.06 -0.39 -0.04 1.64 1.23 2vfsA1 LEU 130 HD13 -0.35 -0.04 -0.18 -0.04 0.93 0.33 2vfsA1 LEU 130 HD23 -0.08 0.03 -0.37 -0.04 0.89 0.43 2vfsA1 ALA 131 H 0.06 0.14 -0.26 -0.55 8.40 7.80 2vfsA1 ALA 131 HA 0.05 0.07 0.33 -0.75 4.34 4.03 2vfsA1 ALA 131 HB3 0.00 0.01 0.01 -0.04 1.41 1.38 2vfsA1 SER 132 H 0.05 0.42 -0.63 -0.55 8.46 7.76 2vfsA1 SER 132 HA 0.06 -0.00 0.15 -0.75 4.49 3.94 2vfsA1 SER 132 HB2 0.04 0.02 0.07 -0.04 3.95 4.04 2vfsA1 SER 132 HB3 0.04 -0.16 0.04 -0.04 3.93 3.81 2vfsA1 VAL 133 H 0.07 0.28 -0.43 -0.55 8.24 7.61 2vfsA1 VAL 133 HA 0.05 0.16 0.66 -0.75 4.13 4.25 2vfsA1 VAL 133 HB 0.05 0.04 0.22 -0.04 2.12 2.39 2vfsA1 VAL 133 HG13 0.05 0.00 -0.02 -0.04 0.97 0.96 2vfsA1 VAL 133 HG23 0.09 0.05 -0.04 -0.04 0.95 1.01 2vfsA1 VAL 134 H 0.09 0.42 -0.15 -0.55 8.24 8.05 2vfsA1 VAL 134 HA 0.08 0.10 0.57 -0.75 4.13 4.13 2vfsA1 VAL 134 HB 0.10 0.07 0.11 -0.04 2.12 2.36 2vfsA1 VAL 134 HG13 0.14 -0.04 -0.14 -0.04 0.97 0.89 2vfsA1 VAL 134 HG23 0.05 -0.01 -0.02 -0.04 0.95 0.93 2vfsA1 ARG 135 H 0.07 0.69 0.48 -0.55 8.46 9.15 2vfsA1 ARG 135 HA -0.02 0.18 0.90 -0.75 4.34 4.64 2vfsA1 ARG 135 HB2 -0.08 -0.06 0.11 -0.04 1.90 1.83 2vfsA1 ARG 135 HB3 -0.01 0.08 -0.01 -0.04 1.80 1.82 2vfsA1 ARG 135 HG2 0.00 0.12 -0.15 -0.04 1.67 1.60 2vfsA1 ARG 135 HG3 -0.03 -0.07 -0.21 -0.04 1.67 1.32 2vfsA1 ARG 135 HD2 -0.02 0.07 -0.11 -0.04 3.22 3.13 2vfsA1 ARG 135 HD3 -0.02 -0.05 -0.15 -0.04 3.22 2.96 2vfsA1 GLU 136 H 0.09 0.25 0.25 -0.55 8.60 8.65 2vfsA1 GLU 136 HA 0.05 0.23 0.72 -0.75 4.29 4.54 2vfsA1 GLU 136 HB2 -0.04 0.06 -0.23 -0.04 2.09 1.84 2vfsA1 GLU 136 HB3 0.01 -0.12 -0.01 -0.04 1.99 1.83 2vfsA1 GLU 136 HG2 0.02 0.01 -0.25 -0.04 2.34 2.07 2vfsA1 GLU 136 HG3 -0.02 0.04 -0.16 -0.04 2.34 2.16 2vfsA1 VAL 137 H 0.17 0.69 0.31 -0.55 8.24 8.87 2vfsA1 VAL 137 HA 0.04 0.20 0.92 -0.75 4.13 4.53 2vfsA1 VAL 137 HB -0.01 0.03 0.05 -0.04 2.12 2.15 2vfsA1 VAL 137 HG13 0.02 0.01 -0.10 -0.04 0.97 0.85 2vfsA1 VAL 137 HG23 0.03 0.05 -0.05 -0.04 0.95 0.94 2vfsA1 GLU 138 H -0.00 0.63 0.29 -0.55 8.60 8.97 2vfsA1 GLU 138 HA -0.00 0.22 0.98 -0.75 4.29 4.73 2vfsA1 GLU 138 HB2 -0.00 0.00 -0.05 -0.04 2.09 2.00 2vfsA1 GLU 138 HB3 -0.01 -0.16 0.19 -0.04 1.99 1.97 2vfsA1 GLU 138 HG2 -0.01 -0.02 -0.20 -0.04 2.34 2.06 2vfsA1 GLU 138 HG3 -0.01 0.05 -0.07 -0.04 2.34 2.27 2vfsA1 LEU 139 H -0.02 0.79 0.30 -0.55 8.37 8.89 2vfsA1 LEU 139 HA -0.06 0.25 0.85 -0.75 4.35 4.64 2vfsA1 LEU 139 HB2 -0.05 0.04 0.06 -0.04 1.64 1.65 2vfsA1 LEU 139 HB3 -0.10 0.06 -0.35 -0.04 1.64 1.21 2vfsA1 LEU 139 HG -0.06 -0.07 -0.34 -0.04 1.64 1.14 2vfsA1 LEU 139 HD13 -0.07 0.03 -0.20 -0.04 0.93 0.65 2vfsA1 LEU 139 HD23 -0.14 0.00 -0.52 -0.04 0.89 0.20 2vfsA1 VAL 140 H -0.06 0.64 0.27 -0.55 8.24 8.54 2vfsA1 VAL 140 HA -0.01 0.21 0.85 -0.75 4.13 4.42 2vfsA1 VAL 140 HB -0.00 -0.08 0.17 -0.04 2.12 2.16 2vfsA1 VAL 140 HG13 0.04 0.05 -0.17 -0.04 0.97 0.85 2vfsA1 VAL 140 HG23 -0.00 -0.02 -0.07 -0.04 0.95 0.82 2vfsA1 THR 141 H 0.01 0.67 0.16 -0.55 8.28 8.57 2vfsA1 THR 141 HA -0.03 0.22 0.63 -0.75 4.39 4.45 2vfsA1 THR 141 HB 0.04 0.10 0.24 -0.04 4.32 4.65 2vfsA1 THR 141 HG23 -0.03 0.04 -0.05 -0.04 1.22 1.14 2vfsA1 ALA 142 H 0.19 0.32 0.20 -0.55 8.40 8.57 2vfsA1 ALA 142 HA 0.27 0.11 0.23 -0.75 4.34 4.20 2vfsA1 ALA 142 HB3 0.11 0.03 0.14 -0.04 1.41 1.65 2vfsA1 ASP 143 H 0.06 0.03 -0.23 -0.55 8.40 7.72 2vfsA1 ASP 143 HA 0.02 0.30 0.74 -0.75 4.63 4.94 2vfsA1 ASP 143 HB2 0.02 0.03 0.17 -0.04 2.71 2.88 2vfsA1 ASP 143 HB3 0.02 0.02 0.06 -0.04 2.70 2.77 2vfsA1 GLY 144 H 0.06 0.56 -0.41 -0.55 8.43 8.09 2vfsA1 GLY 144 HA2 0.04 0.03 0.29 -0.51 4.01 3.86 2vfsA1 GLY 144 HA3 0.03 0.13 0.61 -0.51 4.01 4.27 2vfsA1 SER 145 H 0.03 0.01 -0.29 -0.55 8.46 7.66 2vfsA1 SER 145 HA 0.01 0.11 0.64 -0.75 4.49 4.50 2vfsA1 SER 145 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 2vfsA1 SER 145 HB3 0.01 0.04 0.00 -0.04 3.93 3.94 2vfsA1 THR 146 H 0.00 0.11 0.18 -0.55 8.28 8.02 2vfsA1 THR 146 HA -0.00 0.36 0.92 -0.75 4.39 4.91 2vfsA1 THR 146 HB 0.00 -0.04 0.10 -0.04 4.32 4.35 2vfsA1 THR 146 HG23 -0.00 -0.02 -0.20 -0.04 1.22 0.95 2vfsA1 VAL 147 H -0.01 0.67 0.34 -0.55 8.24 8.69 2vfsA1 VAL 147 HA -0.00 0.11 0.77 -0.75 4.13 4.25 2vfsA1 VAL 147 HB -0.02 0.01 0.07 -0.04 2.12 2.14 2vfsA1 VAL 147 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.78 2vfsA1 VAL 147 HG23 -0.00 0.01 -0.21 -0.04 0.95 0.71 2vfsA1 VAL 148 H 0.00 0.21 0.13 -0.55 8.24 8.03 2vfsA1 VAL 148 HA 0.01 0.28 1.08 -0.75 4.13 4.74 2vfsA1 VAL 148 HB -0.00 -0.01 0.10 -0.04 2.12 2.17 2vfsA1 VAL 148 HG13 -0.00 0.00 -0.17 -0.04 0.97 0.76 2vfsA1 VAL 148 HG23 -0.00 -0.01 -0.12 -0.04 0.95 0.78 2vfsA1 ILE 149 H 0.05 0.66 0.28 -0.55 8.25 8.69 2vfsA1 ILE 149 HA 0.04 0.14 0.94 -0.75 4.18 4.54 2vfsA1 ILE 149 HB 0.13 0.00 -0.01 -0.04 1.89 1.98 2vfsA1 ILE 149 HG12 0.03 0.06 -0.31 -0.04 1.49 1.22 2vfsA1 ILE 149 HG13 0.02 0.00 -0.38 -0.04 1.21 0.81 2vfsA1 ILE 149 HG23 0.17 0.00 -0.20 -0.04 0.93 0.86 2vfsA1 ILE 149 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.67 2vfsA1 ALA 150 H -0.04 0.15 0.16 -0.55 8.40 8.12 2vfsA1 ALA 150 HA -0.34 0.23 1.08 -0.75 4.34 4.56 2vfsA1 ALA 150 HB3 -0.15 0.02 0.03 -0.04 1.41 1.27 2vfsA1 ARG 151 H -0.77 0.62 0.29 -0.55 8.46 8.05 2vfsA1 ARG 151 HA -0.95 -0.03 0.40 -0.75 4.34 3.00 2vfsA1 ARG 151 HB2 -0.47 0.11 0.27 -0.04 1.90 1.77 2vfsA1 ARG 151 HB3 -0.25 -0.01 0.12 -0.04 1.80 1.62 2vfsA1 ARG 151 HG2 -0.10 -0.04 0.02 -0.04 1.67 1.51 2vfsA1 ARG 151 HG3 -0.09 0.01 0.06 -0.04 1.67 1.61 2vfsA1 ARG 151 HD2 -0.09 -0.02 0.03 -0.04 3.22 3.10 2vfsA1 ARG 151 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.15 2vfsA1 GLY 152 H -0.09 0.13 0.14 -0.55 8.43 8.06 2vfsA1 GLY 152 HA2 -0.02 0.00 0.36 -0.51 4.01 3.85 2vfsA1 GLY 152 HA3 -0.06 0.19 0.80 -0.51 4.01 4.42 2vfsA1 ASP 153 H -0.08 0.56 -0.17 -0.55 8.40 8.16 2vfsA1 ASP 153 HA 0.02 0.06 0.56 -0.75 4.63 4.52 2vfsA1 ASP 153 HB2 -0.01 0.05 0.18 -0.04 2.71 2.89 2vfsA1 ASP 153 HB3 0.07 -0.03 0.12 -0.04 2.70 2.82 2vfsA1 GLU 154 H 0.07 0.18 0.20 -0.55 8.60 8.50 2vfsA1 GLU 154 HA 0.14 0.13 0.42 -0.75 4.29 4.23 2vfsA1 GLU 154 HB2 0.09 -0.03 0.10 -0.04 2.09 2.22 2vfsA1 GLU 154 HB3 0.14 0.04 0.01 -0.04 1.99 2.15 2vfsA1 GLU 154 HG2 0.09 0.04 0.08 -0.04 2.34 2.50 2vfsA1 GLU 154 HG3 0.07 0.01 0.13 -0.04 2.34 2.51 2vfsA1 ARG 155 H 0.09 0.04 -0.34 -0.55 8.46 7.70 2vfsA1 ARG 155 HA 0.16 0.18 0.44 -0.75 4.34 4.37 2vfsA1 ARG 155 HB2 0.05 -0.02 -0.06 -0.04 1.90 1.83 2vfsA1 ARG 155 HB3 0.01 0.04 -0.01 -0.04 1.80 1.80 2vfsA1 ARG 155 HG2 0.09 0.07 -0.05 -0.04 1.67 1.75 2vfsA1 ARG 155 HG3 0.08 -0.09 -0.06 -0.04 1.67 1.56 2vfsA1 ARG 155 HD2 0.02 0.05 -0.05 -0.04 3.22 3.21 2vfsA1 ARG 155 HD3 0.04 0.04 -0.03 -0.04 3.22 3.23 2vfsA1 PHE 156 H 0.14 0.49 -0.46 -0.55 8.34 7.96 2vfsA1 PHE 156 HA -0.15 0.02 -0.02 -0.75 4.62 3.71 2vfsA1 PHE 156 HB2 -0.05 0.09 -0.07 -0.04 3.15 3.07 2vfsA1 PHE 156 HB3 -0.07 0.05 -0.05 -0.04 3.06 2.95 2vfsA1 PHE 156 HD2 -0.06 -0.03 -0.35 -0.04 7.28 6.80 2vfsA1 PHE 156 HE2 -0.04 0.06 -0.18 -0.04 7.38 7.19 2vfsA1 PHE 156 HZ -0.03 0.14 -0.42 -0.04 7.32 6.97 2vfsA1 GLY 157 H -0.23 0.24 -0.29 -0.55 8.43 7.60 2vfsA1 GLY 157 HA2 -0.50 0.03 0.32 -0.51 4.01 3.35 2vfsA1 GLY 157 HA3 -0.93 0.14 0.26 -0.51 4.01 2.96 2vfsA1 GLY 158 H -1.15 0.52 -0.40 -0.55 8.43 6.86 2vfsA1 GLY 158 HA2 -0.42 0.07 0.71 -0.51 4.01 3.85 2vfsA1 GLY 158 HA3 -0.49 0.06 0.23 -0.51 4.01 3.31 2vfsA1 ALA 159 H -0.53 0.45 -0.25 -0.55 8.40 7.52 2vfsA1 ALA 159 HA -0.13 0.16 0.17 -0.75 4.34 3.78 2vfsA1 ALA 159 HB3 -0.22 0.02 -0.12 -0.04 1.41 1.04 2vfsA1 VAL 160 H -0.37 0.05 -0.27 -0.55 8.24 7.10 2vfsA1 VAL 160 HA -0.17 0.19 0.66 -0.75 4.13 4.06 2vfsA1 VAL 160 HB -0.28 -0.07 0.03 -0.04 2.12 1.76 2vfsA1 VAL 160 HG13 -0.07 0.02 -0.10 -0.04 0.97 0.78 2vfsA1 VAL 160 HG23 -0.55 0.04 -0.18 -0.04 0.95 0.22 2vfsA1 THR 161 H -0.19 0.06 -0.10 -0.55 8.28 7.50 2vfsA1 THR 161 HA -0.09 0.22 0.72 -0.75 4.39 4.48 2vfsA1 THR 161 HB -0.07 -0.13 0.02 -0.04 4.32 4.10 2vfsA1 THR 161 HG23 -0.02 0.00 -0.40 -0.04 1.22 0.77 2vfsA1 SER 162 H -0.11 0.20 -0.02 -0.55 8.46 7.98 2vfsA1 SER 162 HA -0.31 0.32 0.87 -0.75 4.49 4.61 2vfsA1 SER 162 HB2 -0.00 -0.14 -0.07 -0.04 3.95 3.69 2vfsA1 SER 162 HB3 0.27 0.03 0.03 -0.04 3.93 4.23 2vfsA1 LEU 163 H -0.19 0.52 0.14 -0.55 8.37 8.29 2vfsA1 LEU 163 HA -0.13 0.04 0.28 -0.75 4.35 3.79 2vfsA1 LEU 163 HB2 -0.15 0.13 0.09 -0.04 1.64 1.67 2vfsA1 LEU 163 HB3 -0.11 -0.04 0.16 -0.04 1.64 1.62 2vfsA1 LEU 163 HG -0.73 -0.02 -0.31 -0.04 1.64 0.54 2vfsA1 LEU 163 HD13 -0.80 0.01 -0.05 -0.04 0.93 0.05 2vfsA1 LEU 163 HD23 -0.76 0.05 0.03 -0.04 0.89 0.17 2vfsA1 GLY 164 H -0.05 -0.04 -0.35 -0.55 8.43 7.44 2vfsA1 GLY 164 HA2 -0.06 -0.02 0.28 -0.51 4.01 3.70 2vfsA1 GLY 164 HA3 -0.02 0.05 0.38 -0.51 4.01 3.91 2vfsA1 ALA 165 H 0.06 0.48 -0.30 -0.55 8.40 8.09 2vfsA1 ALA 165 HA 0.13 0.37 0.57 -0.75 4.34 4.65 2vfsA1 ALA 165 HB3 0.18 0.01 0.05 -0.04 1.41 1.61 2vfsA1 LEU 166 H -0.09 0.02 -0.27 -0.55 8.37 7.48 2vfsA1 LEU 166 HA -0.08 0.24 0.79 -0.75 4.35 4.54 2vfsA1 LEU 166 HB2 -0.11 -0.01 -0.11 -0.04 1.64 1.36 2vfsA1 LEU 166 HB3 -0.11 -0.02 -0.03 -0.04 1.64 1.44 2vfsA1 LEU 166 HG 0.04 -0.04 -0.14 -0.04 1.64 1.45 2vfsA1 LEU 166 HD13 -0.04 0.04 -0.15 -0.04 0.93 0.73 2vfsA1 LEU 166 HD23 -0.28 0.05 -0.24 -0.04 0.89 0.38 2vfsA1 GLY 167 H -0.59 0.23 -0.16 -0.55 8.43 7.36 2vfsA1 GLY 167 HA2 -2.19 0.07 0.27 -0.51 4.01 1.65 2vfsA1 GLY 167 HA3 -0.53 0.17 0.38 -0.51 4.01 3.51 2vfsA1 VAL 168 H -0.30 0.67 0.19 -0.55 8.24 8.25 2vfsA1 VAL 168 HA -0.14 0.11 0.65 -0.75 4.13 3.99 2vfsA1 VAL 168 HB -0.03 -0.07 0.15 -0.04 2.12 2.12 2vfsA1 VAL 168 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.68 2vfsA1 VAL 168 HG23 0.09 0.04 -0.07 -0.04 0.95 0.97 2vfsA1 VAL 169 H -0.08 0.17 0.13 -0.55 8.24 7.92 2vfsA1 VAL 169 HA -0.06 0.25 0.80 -0.75 4.13 4.37 2vfsA1 VAL 169 HB -0.05 -0.08 0.19 -0.04 2.12 2.14 2vfsA1 VAL 169 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.78 2vfsA1 VAL 169 HG23 -0.07 0.04 -0.02 -0.04 0.95 0.85 2vfsA1 THR 170 H -0.03 0.50 0.35 -0.55 8.28 8.55 2vfsA1 THR 170 HA -0.02 0.05 0.64 -0.75 4.39 4.31 2vfsA1 THR 170 HB -0.01 -0.05 0.05 -0.04 4.32 4.27 2vfsA1 THR 170 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.11 2vfsA1 SER 171 H -0.02 0.32 0.22 -0.55 8.46 8.44 2vfsA1 SER 171 HA -0.02 0.24 0.48 -0.75 4.49 4.43 2vfsA1 SER 171 HB2 -0.01 0.05 -0.02 -0.04 3.95 3.93 2vfsA1 SER 171 HB3 -0.01 0.00 -0.21 -0.04 3.93 3.68 2vfsA1 LEU 172 H -0.01 0.63 0.31 -0.55 8.37 8.76 2vfsA1 LEU 172 HA 0.02 0.24 0.89 -0.75 4.35 4.74 2vfsA1 LEU 172 HB2 -0.01 -0.04 -0.04 -0.04 1.64 1.51 2vfsA1 LEU 172 HB3 0.02 0.07 0.07 -0.04 1.64 1.76 2vfsA1 LEU 172 HG -0.01 0.05 -0.18 -0.04 1.64 1.47 2vfsA1 LEU 172 HD13 -0.03 -0.02 -0.24 -0.04 0.93 0.59 2vfsA1 LEU 172 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 2vfsA1 THR 173 H 0.03 0.53 0.33 -0.55 8.28 8.62 2vfsA1 THR 173 HA 0.01 0.36 1.21 -0.75 4.39 5.20 2vfsA1 THR 173 HB 0.01 -0.08 0.09 -0.04 4.32 4.29 2vfsA1 THR 173 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.00 2vfsA1 LEU 174 H 0.01 0.61 0.35 -0.55 8.37 8.79 2vfsA1 LEU 174 HA 0.04 0.24 0.94 -0.75 4.35 4.82 2vfsA1 LEU 174 HB2 0.03 -0.04 0.03 -0.04 1.64 1.62 2vfsA1 LEU 174 HB3 0.05 0.16 -0.09 -0.04 1.64 1.72 2vfsA1 LEU 174 HG 0.06 0.03 -0.25 -0.04 1.64 1.45 2vfsA1 LEU 174 HD13 0.02 -0.03 -0.43 -0.04 0.93 0.44 2vfsA1 LEU 174 HD23 0.08 -0.00 -0.11 -0.04 0.89 0.82 2vfsA1 ASP 175 H 0.03 0.61 0.35 -0.55 8.40 8.84 2vfsA1 ASP 175 HA -0.00 0.16 0.88 -0.75 4.63 4.91 2vfsA1 ASP 175 HB2 0.02 -0.03 0.23 -0.04 2.71 2.89 2vfsA1 ASP 175 HB3 -0.00 0.08 0.10 -0.04 2.70 2.84 2vfsA1 LEU 176 H -0.02 0.65 0.35 -0.55 8.37 8.81 2vfsA1 LEU 176 HA -0.05 0.21 0.96 -0.75 4.35 4.71 2vfsA1 LEU 176 HB2 -0.04 -0.02 -0.17 -0.04 1.64 1.37 2vfsA1 LEU 176 HB3 -0.08 -0.05 0.02 -0.04 1.64 1.49 2vfsA1 LEU 176 HG -0.01 0.00 -0.50 -0.04 1.64 1.09 2vfsA1 LEU 176 HD13 -0.01 -0.03 -0.37 -0.04 0.93 0.47 2vfsA1 LEU 176 HD23 -0.02 0.02 -0.33 -0.04 0.89 0.52 2vfsA1 GLU 177 H -0.12 0.58 0.28 -0.55 8.60 8.79 2vfsA1 GLU 177 HA -0.05 0.19 0.79 -0.75 4.29 4.46 2vfsA1 GLU 177 HB2 -0.07 0.03 0.10 -0.04 2.09 2.10 2vfsA1 GLU 177 HB3 -0.06 -0.02 -0.09 -0.04 1.99 1.77 2vfsA1 GLU 177 HG2 -0.09 0.01 -0.22 -0.04 2.34 2.00 2vfsA1 GLU 177 HG3 -0.05 0.17 -0.31 -0.04 2.34 2.10 2vfsA1 PRO 178 HA -0.04 0.16 0.59 -0.51 4.44 4.64 2vfsA1 PRO 178 HB2 -0.00 0.02 0.03 -0.04 2.28 2.29 2vfsA1 PRO 178 HB3 -0.01 0.04 0.15 -0.04 2.02 2.17 2vfsA1 PRO 178 HG2 -0.02 0.00 0.09 -0.04 2.03 2.06 2vfsA1 PRO 178 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 2vfsA1 PRO 178 HD2 -0.05 0.08 0.18 -0.04 3.68 3.84 2vfsA1 PRO 178 HD3 -0.04 0.13 0.22 -0.04 3.65 3.92 2vfsA1 ALA 179 H -0.03 0.61 0.13 -0.55 8.40 8.57 2vfsA1 ALA 179 HA -0.23 -0.02 0.15 -0.75 4.34 3.49 2vfsA1 ALA 179 HB3 0.14 -0.02 -0.10 -0.04 1.41 1.39 2vfsA1 TYR 180 H -0.27 0.11 0.18 -0.55 8.29 7.76 2vfsA1 TYR 180 HA 0.05 0.18 0.79 -0.75 4.56 4.82 2vfsA1 TYR 180 HB2 -0.03 -0.04 0.11 -0.04 3.06 3.06 2vfsA1 TYR 180 HB3 -0.07 0.14 -0.08 -0.04 2.98 2.93 2vfsA1 TYR 180 HD2 -0.16 0.19 -0.15 -0.04 7.15 6.98 2vfsA1 TYR 180 HE2 -0.28 0.04 -0.17 -0.04 6.85 6.39 2vfsA1 GLU 181 H 0.18 0.14 0.17 -0.55 8.60 8.54 2vfsA1 GLU 181 HA 0.09 0.19 0.83 -0.75 4.29 4.64 2vfsA1 GLU 181 HB2 0.10 -0.01 0.01 -0.04 2.09 2.15 2vfsA1 GLU 181 HB3 0.09 -0.07 0.04 -0.04 1.99 2.00 2vfsA1 GLU 181 HG2 0.04 0.03 -0.01 -0.04 2.34 2.36 2vfsA1 GLU 181 HG3 0.05 -0.01 -0.16 -0.04 2.34 2.18 2vfsA1 MET 182 H 0.04 0.76 0.33 -0.55 8.47 9.06 2vfsA1 MET 182 HA 0.09 0.15 0.99 -0.75 4.52 5.00 2vfsA1 MET 182 HB2 0.05 -0.00 -0.19 -0.04 2.15 1.97 2vfsA1 MET 182 HB3 0.09 0.09 -0.15 -0.04 2.03 2.02 2vfsA1 MET 182 HG2 0.20 0.02 -0.25 -0.04 2.63 2.55 2vfsA1 MET 182 HG3 0.17 -0.15 -0.55 -0.04 2.56 1.99 2vfsA1 MET 182 HE3 0.23 -0.02 -0.36 -0.04 2.10 1.91 2vfsA1 GLU 183 H 0.07 0.64 0.27 -0.55 8.60 9.04 2vfsA1 GLU 183 HA -0.06 0.30 0.60 -0.75 4.29 4.38 2vfsA1 GLU 183 HB2 0.15 -0.05 -0.06 -0.04 2.09 2.09 2vfsA1 GLU 183 HB3 -0.16 -0.06 -0.21 -0.04 1.99 1.53 2vfsA1 GLU 183 HG2 0.00 0.15 -0.30 -0.04 2.34 2.15 2vfsA1 GLU 183 HG3 0.05 -0.17 -0.37 -0.04 2.34 1.81 2vfsA1 GLN 184 H -0.19 0.26 0.03 -0.55 8.47 8.02 2vfsA1 GLN 184 HA -0.03 0.38 1.03 -0.75 4.36 4.99 2vfsA1 GLN 184 HB2 -0.06 0.04 -0.06 -0.04 2.15 2.02 2vfsA1 GLN 184 HB3 -0.21 0.17 0.25 -0.04 2.02 2.20 2vfsA1 GLN 184 HG2 -0.40 -0.16 -0.17 -0.04 2.40 1.63 2vfsA1 GLN 184 HG3 -0.05 -0.01 -0.14 -0.04 2.39 2.14 2vfsA1 GLN 184 HE21 0.02 -0.02 -0.18 -0.04 6.97 6.75 2vfsA1 GLN 184 HE22 -0.14 0.37 -0.25 -0.04 7.69 7.64 2vfsA1 HIS 185 H 0.03 0.78 0.34 -0.55 8.41 9.02 2vfsA1 HIS 185 HA -0.33 -0.02 0.91 -0.75 4.63 4.44 2vfsA1 HIS 185 HB2 0.04 0.03 0.16 -0.04 3.26 3.45 2vfsA1 HIS 185 HB3 -0.24 0.04 -0.02 -0.04 3.20 2.94 2vfsA1 HIS 185 HD2 -0.00 0.10 -0.18 -0.04 6.97 6.84 2vfsA1 HIS 185 HE1 0.00 0.05 -0.06 -0.04 7.75 7.69 2vfsA1 VAL 186 H -0.59 0.09 0.25 -0.55 8.24 7.45 2vfsA1 VAL 186 HA -0.33 0.36 1.11 -0.75 4.13 4.52 2vfsA1 VAL 186 HB -0.68 -0.06 0.14 -0.04 2.12 1.48 2vfsA1 VAL 186 HG13 -0.45 0.01 -0.07 -0.04 0.97 0.42 2vfsA1 VAL 186 HG23 -1.35 -0.01 -0.09 -0.04 0.95 -0.54 2vfsA1 PHE 187 H 0.10 0.58 0.43 -0.55 8.34 8.90 2vfsA1 PHE 187 HA -0.01 0.17 0.90 -0.75 4.62 4.93 2vfsA1 PHE 187 HB2 0.08 -0.08 -0.08 -0.04 3.15 3.03 2vfsA1 PHE 187 HB3 0.15 0.07 -0.28 -0.04 3.06 2.96 2vfsA1 PHE 187 HD2 -0.05 0.12 -0.34 -0.04 7.28 6.97 2vfsA1 PHE 187 HE2 -0.08 0.02 -0.09 -0.04 7.38 7.19 2vfsA1 PHE 187 HZ -0.09 -0.02 -0.07 -0.04 7.32 7.10 2vfsA1 THR 188 H 0.18 0.68 0.22 -0.55 8.28 8.81 2vfsA1 THR 188 HA 0.14 0.25 1.19 -0.75 4.39 5.22 2vfsA1 THR 188 HB 0.07 0.05 0.17 -0.04 4.32 4.57 2vfsA1 THR 188 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.09 2vfsA1 GLU 189 H 0.12 0.41 0.10 -0.55 8.60 8.69 2vfsA1 GLU 189 HA 0.09 0.24 0.43 -0.75 4.29 4.29 2vfsA1 GLU 189 HB2 0.08 0.07 -0.05 -0.04 2.09 2.15 2vfsA1 GLU 189 HB3 0.07 -0.02 0.10 -0.04 1.99 2.09 2vfsA1 GLU 189 HG2 0.06 -0.05 -0.07 -0.04 2.34 2.25 2vfsA1 GLU 189 HG3 0.05 -0.04 -0.02 -0.04 2.34 2.29 2vfsA1 LEU 190 H 0.18 0.27 0.02 -0.55 8.37 8.30 2vfsA1 LEU 190 HA 0.14 0.35 0.87 -0.75 4.35 4.97 2vfsA1 LEU 190 HB2 0.18 -0.02 -0.13 -0.04 1.64 1.63 2vfsA1 LEU 190 HB3 0.25 -0.12 0.05 -0.04 1.64 1.77 2vfsA1 LEU 190 HG 0.19 0.17 -0.27 -0.04 1.64 1.69 2vfsA1 LEU 190 HD13 0.07 0.03 -0.07 -0.04 0.93 0.92 2vfsA1 LEU 190 HD23 -0.06 -0.04 -0.11 -0.04 0.89 0.64 2vfsA1 PRO 191 HA 0.06 -0.01 0.43 -0.51 4.44 4.41 2vfsA1 PRO 191 HB2 0.08 0.16 -0.10 -0.04 2.28 2.38 2vfsA1 PRO 191 HB3 0.06 -0.05 0.06 -0.04 2.02 2.04 2vfsA1 PRO 191 HG2 0.06 0.04 0.06 -0.04 2.03 2.15 2vfsA1 PRO 191 HG3 0.06 0.04 0.04 -0.04 2.03 2.13 2vfsA1 PRO 191 HD2 0.10 0.08 0.20 -0.04 3.68 4.02 2vfsA1 PRO 191 HD3 0.10 0.39 0.33 -0.04 3.65 4.42 2vfsA1 LEU 192 H -0.00 0.04 0.17 -0.55 8.37 8.03 2vfsA1 LEU 192 HA 0.20 0.18 0.73 -0.75 4.35 4.71 2vfsA1 LEU 192 HB2 -0.22 0.02 0.08 -0.04 1.64 1.48 2vfsA1 LEU 192 HB3 -0.06 -0.07 0.14 -0.04 1.64 1.61 2vfsA1 LEU 192 HG -0.13 -0.02 -0.21 -0.04 1.64 1.24 2vfsA1 LEU 192 HD13 -0.09 0.01 -0.01 -0.04 0.93 0.80 2vfsA1 LEU 192 HD23 -0.23 0.01 -0.07 -0.04 0.89 0.55 2vfsA1 ALA 193 H 0.06 0.01 0.04 -0.55 8.40 7.95 2vfsA1 ALA 193 HA 0.12 0.03 0.41 -0.75 4.34 4.15 2vfsA1 ALA 193 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 2vfsA1 GLY 194 H 0.09 0.13 0.14 -0.55 8.43 8.24 2vfsA1 GLY 194 HA2 0.05 -0.03 0.28 -0.51 4.01 3.80 2vfsA1 GLY 194 HA3 0.06 0.12 0.45 -0.51 4.01 4.13 2vfsA1 LEU 195 H 0.11 0.45 -0.60 -0.55 8.37 7.78 2vfsA1 LEU 195 HA 0.06 -0.02 0.54 -0.75 4.35 4.18 2vfsA1 LEU 195 HB2 0.13 0.17 0.03 -0.04 1.64 1.93 2vfsA1 LEU 195 HB3 0.13 -0.05 0.10 -0.04 1.64 1.78 2vfsA1 LEU 195 HG 0.15 -0.07 -0.11 -0.04 1.64 1.57 2vfsA1 LEU 195 HD13 0.02 0.01 -0.11 -0.04 0.93 0.81 2vfsA1 LEU 195 HD23 0.24 0.01 -0.04 -0.04 0.89 1.06 2vfsA1 ASP 196 H 0.04 0.08 0.21 -0.55 8.40 8.18 2vfsA1 ASP 196 HA 0.05 0.29 0.84 -0.75 4.63 5.05 2vfsA1 ASP 196 HB2 0.02 0.01 0.18 -0.04 2.71 2.88 2vfsA1 ASP 196 HB3 0.03 0.12 0.04 -0.04 2.70 2.85 2vfsA1 PRO 197 HA 0.07 0.08 0.44 -0.51 4.44 4.52 2vfsA1 PRO 197 HB2 0.02 0.03 0.07 -0.04 2.28 2.36 2vfsA1 PRO 197 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 2vfsA1 PRO 197 HG2 0.01 0.09 0.10 -0.04 2.03 2.19 2vfsA1 PRO 197 HG3 -0.00 0.05 0.10 -0.04 2.03 2.14 2vfsA1 PRO 197 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 2vfsA1 PRO 197 HD3 0.02 0.20 0.22 -0.04 3.65 4.05 2vfsA1 ALA 198 H 0.02 0.12 -0.19 -0.55 8.40 7.81 2vfsA1 ALA 198 HA 0.01 0.12 0.36 -0.75 4.34 4.08 2vfsA1 ALA 198 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2vfsA1 THR 199 H -0.00 0.05 -0.12 -0.55 8.28 7.66 2vfsA1 THR 199 HA -0.15 0.09 0.48 -0.75 4.39 4.05 2vfsA1 THR 199 HB -0.03 -0.03 0.14 -0.04 4.32 4.36 2vfsA1 THR 199 HG23 -0.30 0.03 -0.04 -0.04 1.22 0.87 2vfsA1 PHE 200 H 0.11 0.58 -0.16 -0.55 8.34 8.31 2vfsA1 PHE 200 HA -0.13 0.05 0.45 -0.75 4.62 4.23 2vfsA1 PHE 200 HB2 -0.05 0.01 -0.01 -0.04 3.15 3.05 2vfsA1 PHE 200 HB3 -0.05 0.08 0.10 -0.04 3.06 3.14 2vfsA1 PHE 200 HD2 -0.09 0.03 -0.10 -0.04 7.28 7.07 2vfsA1 PHE 200 HE2 -0.14 0.02 -0.06 -0.04 7.38 7.16 2vfsA1 PHE 200 HZ -0.10 0.05 -0.07 -0.04 7.32 7.16 2vfsA1 GLU 201 H 0.06 0.52 -0.12 -0.55 8.60 8.51 2vfsA1 GLU 201 HA -0.19 0.01 0.39 -0.75 4.29 3.76 2vfsA1 GLU 201 HB2 -0.01 0.08 0.14 -0.04 2.09 2.25 2vfsA1 GLU 201 HB3 -0.04 -0.02 -0.02 -0.04 1.99 1.87 2vfsA1 GLU 201 HG2 0.13 0.10 0.07 -0.04 2.34 2.59 2vfsA1 GLU 201 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.27 2vfsA1 THR 202 H -0.11 0.53 -0.13 -0.55 8.28 8.02 2vfsA1 THR 202 HA -0.08 0.03 0.43 -0.75 4.39 4.02 2vfsA1 THR 202 HB -0.21 0.02 0.17 -0.04 4.32 4.25 2vfsA1 THR 202 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 2vfsA1 VAL 203 H -0.30 0.62 -0.16 -0.55 8.24 7.85 2vfsA1 VAL 203 HA -0.02 0.01 0.34 -0.75 4.13 3.71 2vfsA1 VAL 203 HB -0.34 0.10 0.16 -0.04 2.12 2.00 2vfsA1 VAL 203 HG13 -0.06 -0.02 -0.20 -0.04 0.97 0.65 2vfsA1 VAL 203 HG23 -0.52 0.01 -0.01 -0.04 0.95 0.39 2vfsA1 MET 204 H -0.44 0.62 -0.05 -0.55 8.47 8.05 2vfsA1 MET 204 HA -0.25 0.03 0.41 -0.75 4.52 3.96 2vfsA1 MET 204 HB2 -0.40 0.03 0.07 -0.04 2.15 1.81 2vfsA1 MET 204 HB3 -0.28 -0.09 0.08 -0.04 2.03 1.70 2vfsA1 MET 204 HG2 -1.40 0.24 0.04 -0.04 2.63 1.47 2vfsA1 MET 204 HG3 -0.96 -0.06 -0.06 -0.04 2.56 1.44 2vfsA1 MET 204 HE3 -0.18 0.03 -0.09 -0.04 2.10 1.82 2vfsA1 ALA 205 H -0.15 0.45 -0.42 -0.55 8.40 7.74 2vfsA1 ALA 205 HA -0.08 0.07 0.80 -0.75 4.34 4.37 2vfsA1 ALA 205 HB3 -0.06 -0.03 0.10 -0.04 1.41 1.38 2vfsA1 ALA 206 H -0.05 0.39 -0.36 -0.55 8.40 7.84 2vfsA1 ALA 206 HA 0.03 0.01 0.22 -0.75 4.34 3.84 2vfsA1 ALA 206 HB3 0.10 0.01 0.08 -0.04 1.41 1.57 2vfsA1 ALA 207 H -0.02 0.25 -0.36 -0.55 8.40 7.73 2vfsA1 ALA 207 HA 0.05 0.13 0.49 -0.75 4.34 4.26 2vfsA1 ALA 207 HB3 0.04 0.02 -0.24 -0.04 1.41 1.19 2vfsA1 TYR 208 H 0.19 0.06 0.22 -0.55 8.29 8.21 2vfsA1 TYR 208 HA -0.01 -0.01 0.38 -0.75 4.56 4.17 2vfsA1 TYR 208 HB2 0.02 -0.15 0.22 -0.04 3.06 3.11 2vfsA1 TYR 208 HB3 0.06 0.21 0.21 -0.04 2.98 3.41 2vfsA1 TYR 208 HD2 0.03 -0.00 -0.03 -0.04 7.15 7.10 2vfsA1 TYR 208 HE2 0.01 0.05 0.02 -0.04 6.85 6.88 2vfsA1 SER 209 H 0.14 0.46 -0.01 -0.55 8.46 8.50 2vfsA1 SER 209 HA -0.09 0.06 0.60 -0.75 4.49 4.30 2vfsA1 SER 209 HB2 0.01 0.13 -0.03 -0.04 3.95 4.02 2vfsA1 SER 209 HB3 0.14 -0.02 0.07 -0.04 3.93 4.08 2vfsA1 VAL 210 H -0.07 0.13 0.16 -0.55 8.24 7.92 2vfsA1 VAL 210 HA 0.00 0.37 1.12 -0.75 4.13 4.87 2vfsA1 VAL 210 HB -0.13 -0.02 0.16 -0.04 2.12 2.09 2vfsA1 VAL 210 HG13 -0.12 0.02 -0.20 -0.04 0.97 0.63 2vfsA1 VAL 210 HG23 -0.07 0.04 -0.16 -0.04 0.95 0.72 2vfsA1 SER 211 H -0.02 0.47 0.32 -0.55 8.46 8.69 2vfsA1 SER 211 HA -0.26 0.35 1.06 -0.75 4.49 4.88 2vfsA1 SER 211 HB2 -0.36 -0.05 0.06 -0.04 3.95 3.55 2vfsA1 SER 211 HB3 -0.98 0.03 -0.05 -0.04 3.93 2.89 2vfsA1 LEU 212 H -0.37 0.54 0.37 -0.55 8.37 8.36 2vfsA1 LEU 212 HA -0.20 0.26 1.06 -0.75 4.35 4.72 2vfsA1 LEU 212 HB2 -0.41 -0.10 0.09 -0.04 1.64 1.18 2vfsA1 LEU 212 HB3 -0.51 0.03 0.09 -0.04 1.64 1.21 2vfsA1 LEU 212 HG -0.32 0.04 -0.02 -0.04 1.64 1.30 2vfsA1 LEU 212 HD13 -0.69 -0.01 -0.06 -0.04 0.93 0.13 2vfsA1 LEU 212 HD23 -0.23 0.02 -0.12 -0.04 0.89 0.51 2vfsA1 PHE 213 H 0.08 0.64 0.35 -0.55 8.34 8.86 2vfsA1 PHE 213 HA -0.14 0.46 1.20 -0.75 4.62 5.39 2vfsA1 PHE 213 HB2 -0.06 -0.12 0.11 -0.04 3.15 3.04 2vfsA1 PHE 213 HB3 -0.12 0.11 0.09 -0.04 3.06 3.10 2vfsA1 PHE 213 HD2 -0.25 0.01 -0.20 -0.04 7.28 6.80 2vfsA1 PHE 213 HE2 -1.28 -0.02 -0.14 -0.04 7.38 5.90 2vfsA1 PHE 213 HZ -1.55 0.01 -0.11 -0.04 7.32 5.63 2vfsA1 THR 214 H -0.11 0.64 0.42 -0.55 8.28 8.67 2vfsA1 THR 214 HA -0.10 -0.02 0.68 -0.75 4.39 4.19 2vfsA1 THR 214 HB -0.34 0.02 0.14 -0.04 4.32 4.09 2vfsA1 THR 214 HG23 -1.60 0.02 -0.07 -0.04 1.22 -0.47 2vfsA1 ASP 215 H -0.13 0.13 0.22 -0.55 8.40 8.06 2vfsA1 ASP 215 HA 0.00 0.26 0.83 -0.75 4.63 4.98 2vfsA1 ASP 215 HB2 0.06 0.13 0.14 -0.04 2.71 2.99 2vfsA1 ASP 215 HB3 0.02 0.09 0.12 -0.04 2.70 2.88 2vfsA1 TRP 216 H -0.35 0.01 -0.08 -0.55 7.97 7.00 2vfsA1 TRP 216 HA -0.02 0.05 0.21 -0.75 4.62 4.10 2vfsA1 TRP 216 HB2 0.10 0.16 -0.19 -0.04 3.23 3.25 2vfsA1 TRP 216 HB3 0.07 -0.00 0.20 -0.04 3.23 3.45 2vfsA1 TRP 216 HD1 0.17 0.04 -0.25 -0.04 7.22 7.15 2vfsA1 TRP 216 HE1 -0.00 -0.00 -0.12 -0.04 10.20 10.03 2vfsA1 TRP 216 HE3 -0.06 0.06 -0.04 -0.04 7.59 7.51 2vfsA1 TRP 216 HZ2 0.07 -0.00 -0.08 -0.04 7.44 7.39 2vfsA1 TRP 216 HZ3 -0.21 -0.07 -0.01 -0.04 7.13 6.80 2vfsA1 TRP 216 HH2 -0.08 -0.01 -0.01 -0.04 7.19 7.06 2vfsA1 ARG 217 H 0.07 -0.10 -0.39 -0.55 8.46 7.49 2vfsA1 ARG 217 HA 0.12 0.19 0.71 -0.75 4.34 4.60 2vfsA1 ARG 217 HB2 0.06 -0.09 0.08 -0.04 1.90 1.91 2vfsA1 ARG 217 HB3 0.06 -0.03 0.08 -0.04 1.80 1.87 2vfsA1 ARG 217 HG2 0.09 0.01 -0.04 -0.04 1.67 1.69 2vfsA1 ARG 217 HG3 0.12 0.20 -0.25 -0.04 1.67 1.70 2vfsA1 ARG 217 HD2 0.06 -0.05 -0.00 -0.04 3.22 3.18 2vfsA1 ARG 217 HD3 0.06 -0.06 -0.01 -0.04 3.22 3.17 2vfsA1 ALA 218 H 0.04 0.03 0.07 -0.55 8.40 7.99 2vfsA1 ALA 218 HA 0.04 0.09 0.44 -0.75 4.34 4.15 2vfsA1 ALA 218 HB3 0.02 -0.00 0.08 -0.04 1.41 1.47 2vfsA1 PRO 219 HA 0.03 0.06 0.46 -0.51 4.44 4.48 2vfsA1 PRO 219 HB2 0.02 -0.03 0.04 -0.04 2.28 2.26 2vfsA1 PRO 219 HB3 0.03 -0.02 0.12 -0.04 2.02 2.11 2vfsA1 PRO 219 HG2 0.03 0.00 0.09 -0.04 2.03 2.12 2vfsA1 PRO 219 HG3 0.04 0.09 0.10 -0.04 2.03 2.22 2vfsA1 PRO 219 HD2 0.03 0.05 0.20 -0.04 3.68 3.91 2vfsA1 PRO 219 HD3 0.04 0.16 0.21 -0.04 3.65 4.02 2vfsA1 GLY 220 H -0.15 0.08 0.18 -0.55 8.43 8.00 2vfsA1 GLY 220 HA2 -0.38 -0.10 0.36 -0.51 4.01 3.38 2vfsA1 GLY 220 HA3 -0.12 0.16 0.54 -0.51 4.01 4.08 2vfsA1 PHE 221 H 0.02 0.81 0.26 -0.55 8.34 8.89 2vfsA1 PHE 221 HA -0.20 0.04 0.91 -0.75 4.62 4.61 2vfsA1 PHE 221 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.20 2vfsA1 PHE 221 HB3 -0.07 0.11 0.07 -0.04 3.06 3.13 2vfsA1 PHE 221 HD2 -0.16 0.11 -0.21 -0.04 7.28 6.97 2vfsA1 PHE 221 HE2 -0.10 0.01 -0.12 -0.04 7.38 7.14 2vfsA1 PHE 221 HZ 0.02 -0.02 -0.08 -0.04 7.32 7.20 2vfsA1 ARG 222 H 0.02 0.21 0.49 -0.55 8.46 8.63 2vfsA1 ARG 222 HA 0.06 0.05 0.65 -0.75 4.34 4.34 2vfsA1 ARG 222 HB2 0.06 0.10 0.12 -0.04 1.90 2.13 2vfsA1 ARG 222 HB3 0.05 0.01 0.10 -0.04 1.80 1.92 2vfsA1 ARG 222 HG2 -0.06 -0.11 0.21 -0.04 1.67 1.68 2vfsA1 ARG 222 HG3 -0.01 0.03 0.10 -0.04 1.67 1.75 2vfsA1 ARG 222 HD2 -0.00 -0.04 0.05 -0.04 3.22 3.18 2vfsA1 ARG 222 HD3 0.02 0.03 0.06 -0.04 3.22 3.29 2vfsA1 GLN 223 H 0.20 0.47 0.23 -0.55 8.47 8.82 2vfsA1 GLN 223 HA 0.21 0.33 1.05 -0.75 4.36 5.19 2vfsA1 GLN 223 HB2 0.49 -0.07 -0.06 -0.04 2.15 2.47 2vfsA1 GLN 223 HB3 0.44 0.05 0.02 -0.04 2.02 2.48 2vfsA1 GLN 223 HG2 0.14 0.10 -0.20 -0.04 2.40 2.40 2vfsA1 GLN 223 HG3 0.14 -0.15 -0.36 -0.04 2.39 1.99 2vfsA1 GLN 223 HE21 0.03 0.44 -0.11 -0.04 6.97 7.29 2vfsA1 GLN 223 HE22 0.05 -0.09 -0.10 -0.04 7.69 7.50 2vfsA1 VAL 224 H 0.27 0.62 0.30 -0.55 8.24 8.88 2vfsA1 VAL 224 HA 0.15 0.24 0.91 -0.75 4.13 4.68 2vfsA1 VAL 224 HB 0.18 -0.07 0.03 -0.04 2.12 2.22 2vfsA1 VAL 224 HG13 -0.09 0.01 -0.17 -0.04 0.97 0.68 2vfsA1 VAL 224 HG23 0.17 -0.01 -0.27 -0.04 0.95 0.80 2vfsA1 TRP 225 H 0.29 0.69 0.29 -0.55 7.97 8.70 2vfsA1 TRP 225 HA -0.01 0.15 0.96 -0.75 4.62 4.97 2vfsA1 TRP 225 HB2 -0.00 -0.07 0.14 -0.04 3.23 3.26 2vfsA1 TRP 225 HB3 -0.03 0.08 -0.08 -0.04 3.23 3.15 2vfsA1 TRP 225 HD1 0.14 -0.16 -0.55 -0.04 7.22 6.60 2vfsA1 TRP 225 HE1 -0.18 -0.02 -0.23 -0.04 10.20 9.73 2vfsA1 TRP 225 HE3 -0.12 0.07 -0.12 -0.04 7.59 7.38 2vfsA1 TRP 225 HZ2 -0.39 -0.09 -0.45 -0.04 7.44 6.46 2vfsA1 TRP 225 HZ3 -0.26 0.10 -0.01 -0.04 7.13 6.93 2vfsA1 TRP 225 HH2 -0.41 0.10 -0.00 -0.04 7.19 6.83 2vfsA1 LEU 226 H 0.07 0.75 0.29 -0.55 8.37 8.94 2vfsA1 LEU 226 HA 0.03 0.18 0.93 -0.75 4.35 4.74 2vfsA1 LEU 226 HB2 0.11 0.10 0.22 -0.04 1.64 2.02 2vfsA1 LEU 226 HB3 0.05 -0.03 -0.06 -0.04 1.64 1.56 2vfsA1 LEU 226 HG -0.14 0.01 -0.17 -0.04 1.64 1.30 2vfsA1 LEU 226 HD13 -0.47 0.02 -0.23 -0.04 0.93 0.21 2vfsA1 LEU 226 HD23 -0.35 0.00 -0.09 -0.04 0.89 0.40 2vfsA1 LYS 227 H 0.10 0.78 0.22 -0.55 8.42 8.97 2vfsA1 LYS 227 HA 0.11 0.20 0.91 -0.75 4.32 4.78 2vfsA1 LYS 227 HB2 0.17 -0.09 0.17 -0.04 1.87 2.09 2vfsA1 LYS 227 HB3 0.16 0.01 -0.08 -0.04 1.79 1.84 2vfsA1 LYS 227 HG2 0.19 0.09 -0.15 -0.04 1.46 1.54 2vfsA1 LYS 227 HG3 0.21 -0.10 -0.26 -0.04 1.46 1.27 2vfsA1 LYS 227 HD2 0.15 -0.15 -0.09 -0.04 1.69 1.57 2vfsA1 LYS 227 HD3 0.15 0.11 -0.01 -0.04 1.68 1.90 2vfsA1 LYS 227 HE2 0.37 -0.14 -0.16 -0.04 2.99 3.01 2vfsA1 LYS 227 HE3 0.27 -0.10 -0.12 -0.04 2.99 3.00 2vfsA1 ARG 228 H 0.13 0.86 0.28 -0.55 8.46 9.18 2vfsA1 ARG 228 HA 0.13 -0.09 0.88 -0.75 4.34 4.51 2vfsA1 ARG 228 HB2 0.10 0.01 -0.03 -0.04 1.90 1.93 2vfsA1 ARG 228 HB3 0.16 0.03 0.08 -0.04 1.80 2.03 2vfsA1 ARG 228 HG2 0.07 0.09 -0.17 -0.04 1.67 1.62 2vfsA1 ARG 228 HG3 0.05 0.05 -0.08 -0.04 1.67 1.66 2vfsA1 ARG 228 HD2 0.10 -0.05 -0.12 -0.04 3.22 3.12 2vfsA1 ARG 228 HD3 0.10 -0.17 -0.40 -0.04 3.22 2.72 2vfsA1 ARG 229 H 0.08 0.09 0.20 -0.55 8.46 8.27 2vfsA1 ARG 229 HA 0.08 0.23 0.80 -0.75 4.34 4.70 2vfsA1 ARG 229 HB2 -0.06 0.00 0.12 -0.04 1.90 1.92 2vfsA1 ARG 229 HB3 -0.07 -0.07 0.05 -0.04 1.80 1.67 2vfsA1 ARG 229 HG2 -0.28 0.05 -0.02 -0.04 1.67 1.38 2vfsA1 ARG 229 HG3 -0.36 -0.04 0.05 -0.04 1.67 1.27 2vfsA1 ARG 229 HD2 -1.56 0.05 -0.01 -0.04 3.22 1.66 2vfsA1 ARG 229 HD3 -0.40 -0.00 0.01 -0.04 3.22 2.78 2vfsA1 THR 230 H 0.08 0.51 0.18 -0.55 8.28 8.50 2vfsA1 THR 230 HA 0.05 0.16 0.41 -0.75 4.39 4.25 2vfsA1 THR 230 HB 0.05 0.02 0.06 -0.04 4.32 4.40 2vfsA1 THR 230 HG23 0.06 0.01 -0.18 -0.04 1.22 1.07 2vfsA1 ASP 231 H 0.03 0.04 -0.28 -0.55 8.40 7.64 2vfsA1 ASP 231 HA 0.02 0.16 0.67 -0.75 4.63 4.71 2vfsA1 ASP 231 HB2 -0.00 0.01 0.16 -0.04 2.71 2.84 2vfsA1 ASP 231 HB3 0.02 -0.04 0.06 -0.04 2.70 2.70 2vfsA1 ARG 232 H 0.02 0.47 -0.51 -0.55 8.46 7.89 2vfsA1 ARG 232 HA 0.00 0.12 0.69 -0.75 4.34 4.41 2vfsA1 ARG 232 HB2 0.02 0.01 0.01 -0.04 1.90 1.91 2vfsA1 ARG 232 HB3 0.02 0.04 0.09 -0.04 1.80 1.91 2vfsA1 ARG 232 HG2 -0.04 -0.18 -0.55 -0.04 1.67 0.86 2vfsA1 ARG 232 HG3 -0.01 -0.07 -0.04 -0.04 1.67 1.50 2vfsA1 ARG 232 HD2 0.00 0.00 0.03 -0.04 3.22 3.21 2vfsA1 ARG 232 HD3 -0.02 0.16 0.01 -0.04 3.22 3.33 2vfsA1 PRO 233 HA 0.02 0.07 0.48 -0.51 4.44 4.50 2vfsA1 PRO 233 HB2 0.01 0.02 -0.08 -0.04 2.28 2.18 2vfsA1 PRO 233 HB3 0.01 -0.00 0.05 -0.04 2.02 2.04 2vfsA1 PRO 233 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2vfsA1 PRO 233 HG3 0.01 0.01 0.05 -0.04 2.03 2.05 2vfsA1 PRO 233 HD2 0.01 0.09 0.20 -0.04 3.68 3.93 2vfsA1 PRO 233 HD3 0.01 0.12 0.15 -0.04 3.65 3.88 2vfsA1 LEU 234 H 0.01 0.15 0.16 -0.55 8.37 8.14 2vfsA1 LEU 234 HA 0.01 0.24 0.91 -0.75 4.35 4.76 2vfsA1 LEU 234 HB2 0.00 0.03 0.01 -0.04 1.64 1.63 2vfsA1 LEU 234 HB3 -0.02 -0.07 0.12 -0.04 1.64 1.63 2vfsA1 LEU 234 HG -0.06 0.07 -0.26 -0.04 1.64 1.34 2vfsA1 LEU 234 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.86 2vfsA1 LEU 234 HD23 -0.32 -0.03 -0.07 -0.04 0.89 0.43 2vfsA1 ASP 235 H 0.02 0.23 0.07 -0.55 8.40 8.18 2vfsA1 ASP 235 HA 0.01 0.05 0.71 -0.75 4.63 4.65 2vfsA1 ASP 235 HB2 0.04 0.07 0.07 -0.04 2.71 2.85 2vfsA1 ASP 235 HB3 0.01 -0.01 0.11 -0.04 2.70 2.77 2vfsA1 GLY 236 H 0.00 0.04 0.13 -0.55 8.43 8.05 2vfsA1 GLY 236 HA2 0.03 0.04 0.44 -0.51 4.01 4.01 2vfsA1 GLY 236 HA3 -0.02 -0.01 0.29 -0.51 4.01 3.76 2vfsA1 PHE 237 H 0.10 0.14 0.07 -0.55 8.34 8.10 2vfsA1 PHE 237 HA -0.15 0.22 0.86 -0.75 4.62 4.80 2vfsA1 PHE 237 HB2 -0.25 0.12 -0.00 -0.04 3.15 2.97 2vfsA1 PHE 237 HB3 -0.57 -0.00 0.17 -0.04 3.06 2.61 2vfsA1 PHE 237 HD2 -0.67 0.09 -0.05 -0.04 7.28 6.61 2vfsA1 PHE 237 HE2 -0.20 0.03 -0.11 -0.04 7.38 7.06 2vfsA1 PHE 237 HZ -0.15 -0.01 -0.12 -0.04 7.32 7.01 2vfsA1 PRO 238 HA -0.23 0.13 0.33 -0.51 4.44 4.16 2vfsA1 PRO 238 HB2 -0.42 0.03 0.01 -0.04 2.28 1.85 2vfsA1 PRO 238 HB3 -0.28 -0.01 0.02 -0.04 2.02 1.70 2vfsA1 PRO 238 HG2 -1.42 0.02 -0.04 -0.04 2.03 0.56 2vfsA1 PRO 238 HG3 -0.48 0.01 -0.02 -0.04 2.03 1.50 2vfsA1 PRO 238 HD2 -0.98 0.11 0.09 -0.04 3.68 2.86 2vfsA1 PRO 238 HD3 -0.34 0.23 -0.31 -0.04 3.65 3.19 2vfsA1 TYR 239 H -1.05 0.08 -0.47 -0.55 8.29 6.30 2vfsA1 TYR 239 HA -0.22 0.07 0.06 -0.75 4.56 3.72 2vfsA1 TYR 239 HB2 -0.84 0.03 -0.07 -0.04 3.06 2.14 2vfsA1 TYR 239 HB3 -0.27 0.00 0.03 -0.04 2.98 2.71 2vfsA1 TYR 239 HD2 -1.05 0.03 -0.06 -0.04 7.15 6.03 2vfsA1 TYR 239 HE2 -0.21 0.03 -0.04 -0.04 6.85 6.58 2vfsA1 ALA 240 H -0.06 0.30 -0.24 -0.55 8.40 7.86 2vfsA1 ALA 240 HA 0.12 0.21 0.63 -0.75 4.34 4.54 2vfsA1 ALA 240 HB3 0.29 0.02 -0.34 -0.04 1.41 1.35 2vfsA1 ALA 241 H 0.17 0.42 0.22 -0.55 8.40 8.66 2vfsA1 ALA 241 HA 0.18 0.13 0.53 -0.75 4.34 4.43 2vfsA1 ALA 241 HB3 0.09 0.00 0.10 -0.04 1.41 1.56 2vfsA1 PRO 242 HA -0.38 0.11 0.59 -0.51 4.44 4.25 2vfsA1 PRO 242 HB2 -0.05 0.08 0.02 -0.04 2.28 2.29 2vfsA1 PRO 242 HB3 -0.15 0.01 0.14 -0.04 2.02 1.98 2vfsA1 PRO 242 HG2 0.05 -0.00 0.10 -0.04 2.03 2.13 2vfsA1 PRO 242 HG3 0.12 0.03 0.11 -0.04 2.03 2.24 2vfsA1 PRO 242 HD2 0.09 0.03 0.22 -0.04 3.68 3.98 2vfsA1 PRO 242 HD3 0.20 0.20 0.26 -0.04 3.65 4.26 2vfsA1 ALA 243 H -0.36 0.65 0.40 -0.55 8.40 8.54 2vfsA1 ALA 243 HA -0.07 -0.02 0.51 -0.75 4.34 4.01 2vfsA1 ALA 243 HB3 -0.31 -0.00 0.02 -0.04 1.41 1.07 2vfsA1 ALA 244 H -0.00 0.09 0.19 -0.55 8.40 8.13 2vfsA1 ALA 244 HA 0.10 0.17 0.73 -0.75 4.34 4.59 2vfsA1 ALA 244 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 2vfsA1 GLU 245 H 0.02 0.09 -0.01 -0.55 8.60 8.15 2vfsA1 GLU 245 HA 0.28 0.20 0.86 -0.75 4.29 4.88 2vfsA1 GLU 245 HB2 0.02 -0.01 -0.07 -0.04 2.09 1.98 2vfsA1 GLU 245 HB3 0.05 0.05 0.05 -0.04 1.99 2.10 2vfsA1 GLU 245 HG2 0.05 0.10 -0.48 -0.04 2.34 1.98 2vfsA1 GLU 245 HG3 0.03 -0.03 -0.11 -0.04 2.34 2.18 2vfsA1 LYS 246 H 0.18 0.11 0.10 -0.55 8.42 8.25 2vfsA1 LYS 246 HA -0.32 0.05 0.58 -0.75 4.32 3.88 2vfsA1 LYS 246 HB2 0.14 -0.02 0.10 -0.04 1.87 2.05 2vfsA1 LYS 246 HB3 0.02 -0.06 0.01 -0.04 1.79 1.71 2vfsA1 LYS 246 HG2 -0.14 0.13 -0.02 -0.04 1.46 1.39 2vfsA1 LYS 246 HG3 -0.13 -0.08 0.04 -0.04 1.46 1.25 2vfsA1 LYS 246 HD2 0.02 -0.09 -0.05 -0.04 1.69 1.52 2vfsA1 LYS 246 HD3 -0.00 -0.10 -0.20 -0.04 1.68 1.33 2vfsA1 LYS 246 HE2 -0.07 0.07 -0.11 -0.04 2.99 2.84 2vfsA1 LYS 246 HE3 -0.07 -0.11 -0.16 -0.04 2.99 2.61 2vfsA1 MET 247 H -0.31 0.18 0.17 -0.55 8.47 7.96 2vfsA1 MET 247 HA -0.01 0.11 0.70 -0.75 4.52 4.56 2vfsA1 MET 247 HB2 -0.21 -0.01 -0.05 -0.04 2.15 1.84 2vfsA1 MET 247 HB3 0.05 0.07 -0.10 -0.04 2.03 2.01 2vfsA1 MET 247 HG2 -0.28 0.12 -0.05 -0.04 2.63 2.38 2vfsA1 MET 247 HG3 -0.18 -0.01 -0.08 -0.04 2.56 2.25 2vfsA1 MET 247 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 2vfsA1 HIS 248 H 0.13 0.16 0.07 -0.55 8.41 8.23 2vfsA1 HIS 248 HA 0.06 0.25 0.66 -0.75 4.63 4.85 2vfsA1 HIS 248 HB2 0.02 -0.01 -0.19 -0.04 3.26 3.04 2vfsA1 HIS 248 HB3 0.00 0.04 -0.08 -0.04 3.20 3.12 2vfsA1 HIS 248 HD2 0.03 0.18 -0.58 -0.04 6.97 6.55 2vfsA1 HIS 248 HE1 0.15 0.00 -0.09 -0.04 7.75 7.76 2vfsA1 PRO 249 HA -1.06 0.05 0.33 -0.51 4.44 3.25 2vfsA1 PRO 249 HB2 -0.25 0.01 -0.13 -0.04 2.28 1.87 2vfsA1 PRO 249 HB3 -1.42 0.02 -0.05 -0.04 2.02 0.52 2vfsA1 PRO 249 HG2 -0.73 0.02 -0.04 -0.04 2.03 1.24 2vfsA1 PRO 249 HG3 -1.74 0.06 -0.04 -0.04 2.03 0.28 2vfsA1 PRO 249 HD2 -0.83 0.09 0.08 -0.04 3.68 2.98 2vfsA1 PRO 249 HD3 -0.39 0.24 0.03 -0.04 3.65 3.49 2vfsA1 VAL 250 H 0.70 0.06 -0.41 -0.55 8.24 8.05 2vfsA1 VAL 250 HA 0.02 0.29 0.71 -0.75 4.13 4.40 2vfsA1 VAL 250 HB -0.05 -0.10 -0.02 -0.04 2.12 1.91 2vfsA1 VAL 250 HG13 0.01 0.06 -0.23 -0.04 0.97 0.77 2vfsA1 VAL 250 HG23 0.16 -0.02 -0.20 -0.04 0.95 0.85 2vfsA1 PRO 251 HA -0.00 -0.03 0.30 -0.51 4.44 4.20 2vfsA1 PRO 251 HB2 0.01 0.05 0.09 -0.04 2.28 2.38 2vfsA1 PRO 251 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 2vfsA1 PRO 251 HG2 0.02 0.03 0.11 -0.04 2.03 2.14 2vfsA1 PRO 251 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 2vfsA1 PRO 251 HD2 0.02 0.30 0.23 -0.04 3.68 4.18 2vfsA1 PRO 251 HD3 -0.00 0.32 0.27 -0.04 3.65 4.19 2vfsA1 GLY 252 H -0.02 0.10 0.20 -0.55 8.43 8.15 2vfsA1 GLY 252 HA2 -0.02 -0.05 0.34 -0.51 4.01 3.77 2vfsA1 GLY 252 HA3 -0.02 0.14 0.54 -0.51 4.01 4.16 2vfsA1 MET 253 H -0.20 0.38 -0.11 -0.55 8.47 8.00 2vfsA1 MET 253 HA -0.13 0.18 0.83 -0.75 4.52 4.64 2vfsA1 MET 253 HB2 -1.27 0.06 -0.01 -0.04 2.15 0.89 2vfsA1 MET 253 HB3 -0.57 -0.01 0.02 -0.04 2.03 1.43 2vfsA1 MET 253 HG2 -0.17 0.10 -0.26 -0.04 2.63 2.26 2vfsA1 MET 253 HG3 -0.18 -0.06 -0.08 -0.04 2.56 2.20 2vfsA1 MET 253 HE3 0.01 0.00 -0.06 -0.04 2.10 2.00 2vfsA1 PRO 254 HA 0.04 0.05 0.38 -0.51 4.44 4.40 2vfsA1 PRO 254 HB2 0.08 -0.05 0.13 -0.04 2.28 2.40 2vfsA1 PRO 254 HB3 0.05 0.03 0.07 -0.04 2.02 2.13 2vfsA1 PRO 254 HG2 0.07 0.04 0.09 -0.04 2.03 2.19 2vfsA1 PRO 254 HG3 0.03 0.09 0.07 -0.04 2.03 2.17 2vfsA1 PRO 254 HD2 0.04 0.09 0.15 -0.04 3.68 3.92 2vfsA1 PRO 254 HD3 -0.03 0.16 0.23 -0.04 3.65 3.97 2vfsA1 ALA 255 H 0.07 0.20 0.17 -0.55 8.40 8.29 2vfsA1 ALA 255 HA 0.14 0.12 0.17 -0.75 4.34 4.02 2vfsA1 ALA 255 HB3 0.04 0.00 -0.18 -0.04 1.41 1.23 2vfsA1 VAL 256 H 0.05 0.00 -0.39 -0.55 8.24 7.36 2vfsA1 VAL 256 HA 0.03 0.11 0.40 -0.75 4.13 3.91 2vfsA1 VAL 256 HB 0.04 -0.04 0.04 -0.04 2.12 2.12 2vfsA1 VAL 256 HG13 0.07 -0.01 -0.11 -0.04 0.97 0.88 2vfsA1 VAL 256 HG23 0.04 0.01 -0.00 -0.04 0.95 0.95 2vfsA1 ASN 257 H 0.05 0.40 -0.29 -0.55 8.53 8.14 2vfsA1 ASN 257 HA 0.03 -0.00 0.38 -0.75 4.76 4.41 2vfsA1 ASN 257 HB2 -0.16 0.14 0.04 -0.04 2.88 2.87 2vfsA1 ASN 257 HB3 -1.02 -0.06 0.09 -0.04 2.79 1.75 2vfsA1 ASN 257 HD21 0.20 -0.06 0.04 -0.04 7.03 7.16 2vfsA1 ASN 257 HD22 0.06 0.05 0.04 -0.04 7.74 7.85 2vfsA1 CYS 258 H -0.02 0.43 -0.45 -0.55 8.50 7.91 2vfsA1 CYS 258 HA -0.11 0.09 0.82 -0.75 4.58 4.62 2vfsA1 CYS 258 HB2 -0.05 0.06 0.09 -0.04 2.97 3.03 2vfsA1 CYS 258 HB3 -0.02 0.10 0.17 -0.04 2.97 3.18 2vfsA1 THR 259 H -0.06 0.41 -0.06 -0.55 8.28 8.02 2vfsA1 THR 259 HA -0.06 -0.06 0.31 -0.75 4.39 3.83 2vfsA1 THR 259 HB -0.06 0.16 0.01 -0.04 4.32 4.39 2vfsA1 THR 259 HG23 -0.07 -0.07 -0.49 -0.04 1.22 0.55 2vfsA1 GLU 260 H -0.08 0.11 0.17 -0.55 8.60 8.24 2vfsA1 GLU 260 HA -0.09 -0.01 0.33 -0.75 4.29 3.76 2vfsA1 GLU 260 HB2 -0.09 0.07 0.10 -0.04 2.09 2.14 2vfsA1 GLU 260 HB3 -0.06 -0.00 0.08 -0.04 1.99 1.97 2vfsA1 GLU 260 HG2 -0.07 -0.01 0.15 -0.04 2.34 2.36 2vfsA1 GLU 260 HG3 -0.06 -0.01 0.05 -0.04 2.34 2.28 2vfsA1 GLN 261 H -0.13 0.02 0.15 -0.55 8.47 7.97 2vfsA1 GLN 261 HA -0.35 0.27 0.86 -0.75 4.36 4.38 2vfsA1 GLN 261 HB2 -0.62 -0.04 0.14 -0.04 2.15 1.59 2vfsA1 GLN 261 HB3 -0.76 -0.19 0.23 -0.04 2.02 1.26 2vfsA1 GLN 261 HG2 -0.83 -0.02 -0.11 -0.04 2.40 1.40 2vfsA1 GLN 261 HG3 -0.43 0.26 -0.36 -0.04 2.39 1.82 2vfsA1 GLN 261 HE21 -0.28 0.35 0.13 -0.04 6.97 7.12 2vfsA1 GLN 261 HE22 -0.34 0.26 -0.02 -0.04 7.69 7.54 2vfsA1 PHE 262 H -0.71 0.09 0.24 -0.55 8.34 7.41 2vfsA1 PHE 262 HA -0.24 0.02 0.39 -0.75 4.62 4.04 2vfsA1 PHE 262 HB2 -0.15 0.12 -0.04 -0.04 3.15 3.04 2vfsA1 PHE 262 HB3 -0.13 0.01 0.20 -0.04 3.06 3.10 2vfsA1 PHE 262 HD2 -0.14 0.02 -0.10 -0.04 7.28 7.02 2vfsA1 PHE 262 HE2 -0.12 0.04 -0.21 -0.04 7.38 7.05 2vfsA1 PHE 262 HZ -0.11 -0.18 -0.40 -0.04 7.32 6.60 2vfsA1 GLY 263 H -0.47 0.55 -0.20 -0.55 8.43 7.76 2vfsA1 GLY 263 HA2 -0.83 -0.07 0.04 -0.51 4.01 2.65 2vfsA1 GLY 263 HA3 -0.42 0.03 0.28 -0.51 4.01 3.39 2vfsA1 VAL 264 H -0.12 0.32 -0.38 -0.55 8.24 7.51 2vfsA1 VAL 264 HA -0.04 0.08 0.51 -0.75 4.13 3.93 2vfsA1 VAL 264 HB -0.05 -0.00 0.07 -0.04 2.12 2.09 2vfsA1 VAL 264 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.83 2vfsA1 VAL 264 HG23 -0.02 0.00 -0.01 -0.04 0.95 0.89 2vfsA1 PRO 265 HA -0.01 0.28 0.41 -0.51 4.44 4.61 2vfsA1 PRO 265 HB2 0.01 -0.04 -0.01 -0.04 2.28 2.20 2vfsA1 PRO 265 HB3 0.02 -0.04 0.01 -0.04 2.02 1.97 2vfsA1 PRO 265 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 2vfsA1 PRO 265 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 2vfsA1 PRO 265 HD2 -0.01 0.02 0.21 -0.04 3.68 3.85 2vfsA1 PRO 265 HD3 -0.01 0.28 0.36 -0.04 3.65 4.24 2vfsA1 GLY 266 H -0.02 0.50 0.39 -0.55 8.43 8.76 2vfsA1 GLY 266 HA2 -0.04 0.05 0.44 -0.51 4.01 3.95 2vfsA1 GLY 266 HA3 -0.09 0.10 0.35 -0.51 4.01 3.86 2vfsA1 PRO 267 HA 0.01 0.15 0.55 -0.51 4.44 4.64 2vfsA1 PRO 267 HB2 -0.60 -0.13 0.03 -0.04 2.28 1.55 2vfsA1 PRO 267 HB3 -0.28 0.10 0.11 -0.04 2.02 1.90 2vfsA1 PRO 267 HG2 -0.56 -0.03 0.07 -0.04 2.03 1.47 2vfsA1 PRO 267 HG3 -0.23 0.08 0.07 -0.04 2.03 1.91 2vfsA1 PRO 267 HD2 -0.18 0.15 0.20 -0.04 3.68 3.81 2vfsA1 PRO 267 HD3 -0.08 0.16 0.16 -0.04 3.65 3.85 2vfsA1 TRP 268 H 0.15 0.62 0.34 -0.55 7.97 8.54 2vfsA1 TRP 268 HA -0.21 0.08 0.36 -0.75 4.62 4.09 2vfsA1 TRP 268 HB2 -0.56 0.05 -0.01 -0.04 3.23 2.67 2vfsA1 TRP 268 HB3 -1.39 0.11 0.10 -0.04 3.23 2.01 2vfsA1 TRP 268 HD1 -0.17 0.18 0.22 -0.04 7.22 7.42 2vfsA1 TRP 268 HE1 0.35 0.11 0.10 -0.04 10.20 10.72 2vfsA1 TRP 268 HE3 -0.04 0.07 -0.21 -0.04 7.59 7.37 2vfsA1 TRP 268 HZ2 -0.11 0.12 0.10 -0.04 7.44 7.51 2vfsA1 TRP 268 HZ3 0.05 0.05 -0.05 -0.04 7.13 7.14 2vfsA1 TRP 268 HH2 -0.01 -0.00 0.03 -0.04 7.19 7.16 2vfsA1 HIS 269 H -1.36 0.11 -0.28 -0.55 8.41 6.33 2vfsA1 HIS 269 HA -0.57 0.10 0.22 -0.75 4.63 3.62 2vfsA1 HIS 269 HB2 -0.84 -0.00 0.07 -0.04 3.26 2.45 2vfsA1 HIS 269 HB3 -3.00 -0.01 0.03 -0.04 3.20 0.18 2vfsA1 HIS 269 HD2 -0.38 -0.02 -0.13 -0.04 6.97 6.40 2vfsA1 HIS 269 HE1 -1.12 0.02 -0.01 -0.04 7.75 6.59 2vfsA1 GLU 270 H -0.65 0.43 -0.43 -0.55 8.60 7.41 2vfsA1 GLU 270 HA -0.34 0.12 0.77 -0.75 4.29 4.09 2vfsA1 GLU 270 HB2 -0.41 0.11 0.04 -0.04 2.09 1.79 2vfsA1 GLU 270 HB3 -0.26 -0.02 0.15 -0.04 1.99 1.82 2vfsA1 GLU 270 HG2 -0.43 -0.02 -0.01 -0.04 2.34 1.84 2vfsA1 GLU 270 HG3 -1.16 -0.11 -0.19 -0.04 2.34 0.84 2vfsA1 ARG 271 H -0.19 0.22 -0.24 -0.55 8.46 7.70 2vfsA1 ARG 271 HA -0.06 0.21 0.78 -0.75 4.34 4.52 2vfsA1 ARG 271 HB2 -0.01 -0.03 -0.12 -0.04 1.90 1.70 2vfsA1 ARG 271 HB3 0.01 -0.05 -0.21 -0.04 1.80 1.52 2vfsA1 ARG 271 HG2 -0.13 -0.07 -0.64 -0.04 1.67 0.79 2vfsA1 ARG 271 HG3 -0.04 0.00 -0.30 -0.04 1.67 1.29 2vfsA1 ARG 271 HD2 -0.06 -0.13 -0.21 -0.04 3.22 2.78 2vfsA1 ARG 271 HD3 -0.08 0.12 -0.04 -0.04 3.22 3.17 2vfsA1 LEU 272 H -0.02 0.38 0.15 -0.55 8.37 8.34 2vfsA1 LEU 272 HA 0.10 0.04 0.37 -0.75 4.35 4.11 2vfsA1 LEU 272 HB2 0.08 -0.02 -0.00 -0.04 1.64 1.66 2vfsA1 LEU 272 HB3 0.08 -0.09 -0.06 -0.04 1.64 1.54 2vfsA1 LEU 272 HG 0.22 0.06 -0.02 -0.04 1.64 1.87 2vfsA1 LEU 272 HD13 0.46 -0.06 -0.26 -0.04 0.93 1.03 2vfsA1 LEU 272 HD23 0.34 0.00 -0.06 -0.04 0.89 1.13 2vfsA1 PRO 273 HA -0.24 0.13 0.39 -0.51 4.44 4.21 2vfsA1 PRO 273 HB2 -0.09 0.11 -0.14 -0.04 2.28 2.11 2vfsA1 PRO 273 HB3 -0.12 -0.04 -0.17 -0.04 2.02 1.66 2vfsA1 PRO 273 HG2 -0.13 0.10 -0.02 -0.04 2.03 1.94 2vfsA1 PRO 273 HG3 -0.12 -0.09 -0.10 -0.04 2.03 1.69 2vfsA1 PRO 273 HD2 -0.12 0.04 -0.34 -0.04 3.68 3.22 2vfsA1 PRO 273 HD3 -0.08 -0.04 0.01 -0.04 3.65 3.50 2vfsA1 HIS 274 H -0.44 0.23 0.28 -0.55 8.41 7.94 2vfsA1 HIS 274 HA -0.16 0.22 0.72 -0.75 4.63 4.65 2vfsA1 HIS 274 HB2 -1.30 -0.03 -0.01 -0.04 3.26 1.89 2vfsA1 HIS 274 HB3 -1.04 -0.04 0.05 -0.04 3.20 2.14 2vfsA1 HIS 274 HD2 -0.27 -0.06 -0.05 -0.04 6.97 6.56 2vfsA1 HIS 274 HE1 -0.15 0.01 -0.12 -0.04 7.75 7.45 2vfsA1 PHE 275 H -0.09 0.33 0.06 -0.55 8.34 8.09 2vfsA1 PHE 275 HA -0.11 0.21 0.90 -0.75 4.62 4.87 2vfsA1 PHE 275 HB2 0.07 -0.06 0.13 -0.04 3.15 3.24 2vfsA1 PHE 275 HB3 0.11 0.08 0.04 -0.04 3.06 3.26 2vfsA1 PHE 275 HD2 -0.30 0.07 -0.22 -0.04 7.28 6.79 2vfsA1 PHE 275 HE2 -0.40 -0.04 -0.13 -0.04 7.38 6.76 2vfsA1 PHE 275 HZ -0.16 -0.04 -0.11 -0.04 7.32 6.96 2vfsA1 ARG 276 H 0.09 0.69 0.24 -0.55 8.46 8.92 2vfsA1 ARG 276 HA 0.01 0.06 0.37 -0.75 4.34 4.02 2vfsA1 ARG 276 HB2 0.09 0.18 0.02 -0.04 1.90 2.15 2vfsA1 ARG 276 HB3 0.08 -0.24 -0.04 -0.04 1.80 1.55 2vfsA1 ARG 276 HG2 -0.03 -0.04 -0.06 -0.04 1.67 1.50 2vfsA1 ARG 276 HG3 -0.00 0.28 -0.50 -0.04 1.67 1.41 2vfsA1 ARG 276 HD2 0.01 -0.16 -0.02 -0.04 3.22 3.02 2vfsA1 ARG 276 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2vfsA1 ALA 277 H -0.00 0.15 0.17 -0.55 8.40 8.17 2vfsA1 ALA 277 HA 0.06 0.12 0.34 -0.75 4.34 4.11 2vfsA1 ALA 277 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 2vfsA1 GLU 278 H 0.10 0.02 -0.30 -0.55 8.60 7.87 2vfsA1 GLU 278 HA 0.10 0.06 0.46 -0.75 4.29 4.15 2vfsA1 GLU 278 HB2 0.10 0.02 -0.04 -0.04 2.09 2.13 2vfsA1 GLU 278 HB3 0.08 0.00 -0.02 -0.04 1.99 2.01 2vfsA1 GLU 278 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 2vfsA1 GLU 278 HG3 0.05 -0.01 -0.04 -0.04 2.34 2.30 2vfsA1 PHE 279 H 0.32 0.36 -0.39 -0.55 8.34 8.08 2vfsA1 PHE 279 HA 0.10 -0.06 0.47 -0.75 4.62 4.37 2vfsA1 PHE 279 HB2 0.14 -0.03 0.15 -0.04 3.15 3.37 2vfsA1 PHE 279 HB3 0.17 0.26 0.17 -0.04 3.06 3.62 2vfsA1 PHE 279 HD2 0.10 -0.02 -0.01 -0.04 7.28 7.31 2vfsA1 PHE 279 HE2 -0.16 -0.04 -0.04 -0.04 7.38 7.10 2vfsA1 PHE 279 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 2vfsA1 THR 280 H -0.08 0.12 0.07 -0.55 8.28 7.84 2vfsA1 THR 280 HA -0.19 0.21 0.83 -0.75 4.39 4.48 2vfsA1 THR 280 HB -0.22 -0.04 0.06 -0.04 4.32 4.08 2vfsA1 THR 280 HG23 -0.27 0.03 -0.24 -0.04 1.22 0.69 2vfsA1 PRO 281 HA -0.13 -0.01 0.47 -0.51 4.44 4.26 2vfsA1 PRO 281 HB2 0.16 0.18 -0.03 -0.04 2.28 2.55 2vfsA1 PRO 281 HB3 -0.22 -0.01 0.09 -0.04 2.02 1.84 2vfsA1 PRO 281 HG2 0.23 0.01 -0.01 -0.04 2.03 2.22 2vfsA1 PRO 281 HG3 -0.46 0.01 -0.03 -0.04 2.03 1.51 2vfsA1 PRO 281 HD2 -0.35 0.19 -0.09 -0.04 3.68 3.39 2vfsA1 PRO 281 HD3 -1.91 0.04 -0.21 -0.04 3.65 1.53 2vfsA1 SER 282 H -0.05 0.08 0.24 -0.55 8.46 8.19 2vfsA1 SER 282 HA 0.12 0.14 0.71 -0.75 4.49 4.71 2vfsA1 SER 282 HB2 -0.02 -0.00 0.12 -0.04 3.95 4.01 2vfsA1 SER 282 HB3 -0.02 0.02 0.12 -0.04 3.93 4.02 2vfsA1 SER 283 H -0.26 0.12 0.01 -0.55 8.46 7.78 2vfsA1 SER 283 HA -1.47 0.24 0.34 -0.75 4.49 2.84 2vfsA1 SER 283 HB2 -0.51 0.12 0.17 -0.04 3.95 3.70 2vfsA1 SER 283 HB3 -0.34 0.07 0.05 -0.04 3.93 3.68 2vfsA1 GLY 284 H -1.28 0.41 0.14 -0.55 8.43 7.15 2vfsA1 GLY 284 HA2 -0.44 0.11 0.76 -0.51 4.01 3.93 2vfsA1 GLY 284 HA3 -1.12 0.01 0.20 -0.51 4.01 2.59 2vfsA1 ALA 285 H -0.09 0.17 0.04 -0.55 8.40 7.97 2vfsA1 ALA 285 HA -0.05 0.19 0.70 -0.75 4.34 4.42 2vfsA1 ALA 285 HB3 -0.01 -0.01 0.16 -0.04 1.41 1.51 2vfsA1 GLU 286 H 0.09 0.53 -0.11 -0.55 8.60 8.56 2vfsA1 GLU 286 HA 0.17 0.18 0.55 -0.75 4.29 4.44 2vfsA1 GLU 286 HB2 0.21 0.16 0.04 -0.04 2.09 2.46 2vfsA1 GLU 286 HB3 0.19 0.01 -0.33 -0.04 1.99 1.83 2vfsA1 GLU 286 HG2 0.41 -0.12 -0.27 -0.04 2.34 2.31 2vfsA1 GLU 286 HG3 0.53 -0.02 -0.37 -0.04 2.34 2.44 2vfsA1 LEU 287 H 0.25 0.49 0.03 -0.55 8.37 8.59 2vfsA1 LEU 287 HA 0.23 0.13 0.70 -0.75 4.35 4.65 2vfsA1 LEU 287 HB2 0.34 0.05 0.00 -0.04 1.64 1.99 2vfsA1 LEU 287 HB3 0.24 -0.03 0.12 -0.04 1.64 1.92 2vfsA1 LEU 287 HG 0.17 -0.00 -0.23 -0.04 1.64 1.54 2vfsA1 LEU 287 HD13 0.05 -0.00 -0.15 -0.04 0.93 0.78 2vfsA1 LEU 287 HD23 0.23 0.02 0.09 -0.04 0.89 1.19 2vfsA1 GLN 288 H -0.53 0.17 0.22 -0.55 8.47 7.78 2vfsA1 GLN 288 HA -0.30 0.40 1.06 -0.75 4.36 4.76 2vfsA1 GLN 288 HB2 -1.15 -0.08 0.05 -0.04 2.15 0.93 2vfsA1 GLN 288 HB3 -0.21 0.03 -0.01 -0.04 2.02 1.79 2vfsA1 GLN 288 HG2 -0.01 0.08 0.01 -0.04 2.40 2.44 2vfsA1 GLN 288 HG3 -0.44 -0.05 -0.42 -0.04 2.39 1.44 2vfsA1 GLN 288 HE21 0.20 -0.03 -0.11 -0.04 6.97 7.00 2vfsA1 GLN 288 HE22 0.32 0.02 -0.15 -0.04 7.69 7.85 2vfsA1 SER 289 H -0.35 0.66 0.42 -0.55 8.46 8.64 2vfsA1 SER 289 HA 0.06 0.10 0.62 -0.75 4.49 4.52 2vfsA1 SER 289 HB2 0.41 -0.05 0.08 -0.04 3.95 4.36 2vfsA1 SER 289 HB3 0.25 0.04 0.08 -0.04 3.93 4.26 2vfsA1 GLU 290 H -0.20 0.27 0.21 -0.55 8.60 8.34 2vfsA1 GLU 290 HA 0.08 0.31 0.68 -0.75 4.29 4.61 2vfsA1 GLU 290 HB2 0.21 0.00 -0.07 -0.04 2.09 2.19 2vfsA1 GLU 290 HB3 0.17 -0.10 0.01 -0.04 1.99 2.03 2vfsA1 GLU 290 HG2 0.16 0.05 -0.33 -0.04 2.34 2.18 2vfsA1 GLU 290 HG3 0.19 0.03 -0.42 -0.04 2.34 2.10 2vfsA1 TYR 291 H 0.23 0.63 0.25 -0.55 8.29 8.85 2vfsA1 TYR 291 HA 0.05 0.24 0.79 -0.75 4.56 4.89 2vfsA1 TYR 291 HB2 0.15 -0.00 0.05 -0.04 3.06 3.22 2vfsA1 TYR 291 HB3 0.07 0.04 -0.13 -0.04 2.98 2.91 2vfsA1 TYR 291 HD2 0.12 0.09 -0.22 -0.04 7.15 7.10 2vfsA1 TYR 291 HE2 0.08 -0.03 -0.09 -0.04 6.85 6.77 2vfsA1 LEU 292 H 0.05 0.73 0.27 -0.55 8.37 8.87 2vfsA1 LEU 292 HA 0.03 0.21 1.03 -0.75 4.35 4.86 2vfsA1 LEU 292 HB2 -0.05 0.09 0.06 -0.04 1.64 1.70 2vfsA1 LEU 292 HB3 -0.06 0.04 -0.16 -0.04 1.64 1.42 2vfsA1 LEU 292 HG -0.03 -0.04 -0.32 -0.04 1.64 1.21 2vfsA1 LEU 292 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.68 2vfsA1 LEU 292 HD23 -0.25 -0.02 -0.22 -0.04 0.89 0.36 2vfsA1 MET 293 H 0.03 0.63 0.34 -0.55 8.47 8.92 2vfsA1 MET 293 HA 0.06 0.35 0.86 -0.75 4.52 5.04 2vfsA1 MET 293 HB2 0.06 -0.08 -0.05 -0.04 2.15 2.03 2vfsA1 MET 293 HB3 0.14 0.10 0.01 -0.04 2.03 2.24 2vfsA1 MET 293 HG2 0.14 0.18 -0.29 -0.04 2.63 2.62 2vfsA1 MET 293 HG3 0.12 -0.16 -0.54 -0.04 2.56 1.93 2vfsA1 MET 293 HE3 0.10 -0.00 -0.17 -0.04 2.10 1.98 2vfsA1 PRO 294 HA -0.01 0.24 0.55 -0.51 4.44 4.71 2vfsA1 PRO 294 HB2 -0.12 -0.16 0.09 -0.04 2.28 2.05 2vfsA1 PRO 294 HB3 -0.06 0.00 0.14 -0.04 2.02 2.06 2vfsA1 PRO 294 HG2 0.17 0.02 0.08 -0.04 2.03 2.26 2vfsA1 PRO 294 HG3 0.04 0.10 0.12 -0.04 2.03 2.25 2vfsA1 PRO 294 HD2 0.29 0.22 0.25 -0.04 3.68 4.39 2vfsA1 PRO 294 HD3 0.09 0.34 0.28 -0.04 3.65 4.33 2vfsA1 ARG 295 H -0.03 0.67 0.28 -0.55 8.46 8.83 2vfsA1 ARG 295 HA 0.00 0.04 0.25 -0.75 4.34 3.88 2vfsA1 ARG 295 HB2 -0.01 0.07 -0.40 -0.04 1.90 1.52 2vfsA1 ARG 295 HB3 -0.01 -0.03 -0.07 -0.04 1.80 1.65 2vfsA1 ARG 295 HG2 0.10 -0.08 -0.04 -0.04 1.67 1.61 2vfsA1 ARG 295 HG3 0.08 0.05 -0.14 -0.04 1.67 1.62 2vfsA1 ARG 295 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 2vfsA1 ARG 295 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.16 2vfsA1 GLU 296 H -0.11 0.14 -0.25 -0.55 8.60 7.83 2vfsA1 GLU 296 HA -0.07 0.04 0.37 -0.75 4.29 3.88 2vfsA1 GLU 296 HB2 -0.14 0.00 0.05 -0.04 2.09 1.96 2vfsA1 GLU 296 HB3 -0.10 -0.00 0.08 -0.04 1.99 1.92 2vfsA1 GLU 296 HG2 -0.54 0.05 -0.13 -0.04 2.34 1.68 2vfsA1 GLU 296 HG3 -0.31 0.03 -0.05 -0.04 2.34 1.96 2vfsA1 HIS 297 H -0.11 0.53 -0.41 -0.55 8.41 7.88 2vfsA1 HIS 297 HA -0.11 0.06 0.67 -0.75 4.63 4.49 2vfsA1 HIS 297 HB2 -0.05 0.26 0.05 -0.04 3.26 3.48 2vfsA1 HIS 297 HB3 -0.31 -0.08 0.11 -0.04 3.20 2.87 2vfsA1 HIS 297 HD2 0.10 -0.06 -0.04 -0.04 6.97 6.92 2vfsA1 HIS 297 HE1 0.07 0.04 -0.00 -0.04 7.75 7.81 2vfsA1 ALA 298 H -0.12 0.54 -0.31 -0.55 8.40 7.97 2vfsA1 ALA 298 HA -0.21 0.06 0.22 -0.75 4.34 3.66 2vfsA1 ALA 298 HB3 -0.55 0.01 0.09 -0.04 1.41 0.91 2vfsA1 LEU 299 H -0.24 0.17 -0.14 -0.55 8.37 7.61 2vfsA1 LEU 299 HA -0.19 0.06 0.21 -0.75 4.35 3.69 2vfsA1 LEU 299 HB2 -0.08 0.00 0.07 -0.04 1.64 1.59 2vfsA1 LEU 299 HB3 0.03 0.05 -0.08 -0.04 1.64 1.60 2vfsA1 LEU 299 HG 0.00 -0.04 -0.19 -0.04 1.64 1.37 2vfsA1 LEU 299 HD13 0.08 0.01 -0.08 -0.04 0.93 0.90 2vfsA1 LEU 299 HD23 -0.26 0.00 -0.18 -0.04 0.89 0.41 2vfsA1 ALA 300 H -0.13 0.13 -0.22 -0.55 8.40 7.63 2vfsA1 ALA 300 HA -0.00 0.03 0.41 -0.75 4.34 4.01 2vfsA1 ALA 300 HB3 -0.12 0.04 0.07 -0.04 1.41 1.35 2vfsA1 ALA 301 H -0.48 0.64 -0.18 -0.55 8.40 7.83 2vfsA1 ALA 301 HA -0.47 0.06 0.40 -0.75 4.34 3.57 2vfsA1 ALA 301 HB3 -0.29 0.03 0.01 -0.04 1.41 1.11 2vfsA1 LEU 302 H -0.12 0.59 -0.09 -0.55 8.37 8.20 2vfsA1 LEU 302 HA 0.17 0.01 0.33 -0.75 4.35 4.10 2vfsA1 LEU 302 HB2 -0.04 0.08 0.12 -0.04 1.64 1.76 2vfsA1 LEU 302 HB3 0.22 -0.07 0.01 -0.04 1.64 1.76 2vfsA1 LEU 302 HG -0.07 0.18 0.01 -0.04 1.64 1.72 2vfsA1 LEU 302 HD13 -0.11 -0.03 -0.12 -0.04 0.93 0.63 2vfsA1 LEU 302 HD23 0.35 -0.01 -0.06 -0.04 0.89 1.12 2vfsA1 HIS 303 H 0.02 0.60 -0.19 -0.55 8.41 8.30 2vfsA1 HIS 303 HA 0.02 -0.03 0.40 -0.75 4.63 4.26 2vfsA1 HIS 303 HB2 -0.02 0.13 0.15 -0.04 3.26 3.48 2vfsA1 HIS 303 HB3 0.00 -0.04 0.01 -0.04 3.20 3.13 2vfsA1 HIS 303 HD2 -0.01 0.10 -0.04 -0.04 6.97 6.98 2vfsA1 HIS 303 HE1 0.04 -0.08 -0.08 -0.04 7.75 7.59 2vfsA1 ALA 304 H 0.03 0.53 -0.16 -0.55 8.40 8.25 2vfsA1 ALA 304 HA 0.02 -0.02 0.52 -0.75 4.34 4.11 2vfsA1 ALA 304 HB3 0.12 0.03 0.10 -0.04 1.41 1.62 2vfsA1 MET 305 H -0.14 0.55 -0.18 -0.55 8.47 8.16 2vfsA1 MET 305 HA -0.34 0.03 0.42 -0.75 4.52 3.87 2vfsA1 MET 305 HB2 -0.61 0.08 0.10 -0.04 2.15 1.68 2vfsA1 MET 305 HB3 -1.06 -0.07 -0.04 -0.04 2.03 0.82 2vfsA1 MET 305 HG2 0.00 -0.05 -0.07 -0.04 2.63 2.48 2vfsA1 MET 305 HG3 -0.04 0.21 -0.00 -0.04 2.56 2.69 2vfsA1 MET 305 HE3 0.18 0.01 -0.17 -0.04 2.10 2.08 2vfsA1 ASP 306 H -0.36 0.64 -0.04 -0.55 8.40 8.09 2vfsA1 ASP 306 HA -0.34 -0.01 0.37 -0.75 4.63 3.90 2vfsA1 ASP 306 HB2 0.11 -0.05 0.10 -0.04 2.71 2.83 2vfsA1 ASP 306 HB3 -0.03 0.12 0.18 -0.04 2.70 2.92 2vfsA1 ALA 307 H -0.10 0.47 -0.34 -0.55 8.40 7.89 2vfsA1 ALA 307 HA -0.02 0.00 0.40 -0.75 4.34 3.97 2vfsA1 ALA 307 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2vfsA1 ILE 308 H -0.17 0.42 -0.34 -0.55 8.25 7.62 2vfsA1 ILE 308 HA -0.06 0.12 0.88 -0.75 4.18 4.37 2vfsA1 ILE 308 HB -0.08 -0.11 0.15 -0.04 1.89 1.81 2vfsA1 ILE 308 HG12 -0.16 0.27 0.09 -0.04 1.49 1.64 2vfsA1 ILE 308 HG13 -0.20 0.04 -0.10 -0.04 1.21 0.91 2vfsA1 ILE 308 HG23 -0.07 0.03 -0.08 -0.04 0.93 0.77 2vfsA1 ILE 308 HD13 -0.12 -0.02 -0.11 -0.04 0.88 0.60 2vfsA1 ARG 309 H -0.11 0.46 -0.29 -0.55 8.46 7.97 2vfsA1 ARG 309 HA -0.13 -0.02 0.33 -0.75 4.34 3.76 2vfsA1 ARG 309 HB2 0.24 0.10 0.19 -0.04 1.90 2.39 2vfsA1 ARG 309 HB3 -0.07 0.02 0.19 -0.04 1.80 1.91 2vfsA1 ARG 309 HG2 0.04 -0.06 0.10 -0.04 1.67 1.71 2vfsA1 ARG 309 HG3 0.10 0.03 -0.09 -0.04 1.67 1.67 2vfsA1 ARG 309 HD2 0.24 0.01 -0.19 -0.04 3.22 3.24 2vfsA1 ARG 309 HD3 0.14 -0.04 0.07 -0.04 3.22 3.36 2vfsA1 GLU 310 H 0.01 0.12 -0.25 -0.55 8.60 7.93 2vfsA1 GLU 310 HA 0.06 0.11 0.48 -0.75 4.29 4.18 2vfsA1 GLU 310 HB2 0.01 -0.00 0.02 -0.04 2.09 2.08 2vfsA1 GLU 310 HB3 0.02 -0.01 0.05 -0.04 1.99 2.01 2vfsA1 GLU 310 HG2 0.04 0.04 0.02 -0.04 2.34 2.41 2vfsA1 GLU 310 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 2vfsA1 THR 311 H -0.01 0.31 -0.25 -0.55 8.28 7.79 2vfsA1 THR 311 HA 0.01 0.07 0.64 -0.75 4.39 4.35 2vfsA1 THR 311 HB -0.03 0.16 0.12 -0.04 4.32 4.52 2vfsA1 THR 311 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 2vfsA1 LEU 312 H 0.02 0.35 -0.02 -0.55 8.37 8.18 2vfsA1 LEU 312 HA 0.20 -0.01 0.43 -0.75 4.35 4.22 2vfsA1 LEU 312 HB2 0.10 0.11 0.10 -0.04 1.64 1.91 2vfsA1 LEU 312 HB3 0.33 -0.06 -0.10 -0.04 1.64 1.77 2vfsA1 LEU 312 HG -0.07 0.08 -0.05 -0.04 1.64 1.56 2vfsA1 LEU 312 HD13 -0.41 -0.00 -0.10 -0.04 0.93 0.37 2vfsA1 LEU 312 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.77 2vfsA1 ALA 313 H 0.16 0.67 -0.00 -0.55 8.40 8.67 2vfsA1 ALA 313 HA 0.26 0.04 0.15 -0.75 4.34 4.03 2vfsA1 ALA 313 HB3 0.16 0.04 0.03 -0.04 1.41 1.60 2vfsA1 PRO 314 HA 0.09 0.04 0.33 -0.51 4.44 4.39 2vfsA1 PRO 314 HB2 0.05 0.02 -0.03 -0.04 2.28 2.28 2vfsA1 PRO 314 HB3 0.05 -0.06 0.09 -0.04 2.02 2.06 2vfsA1 PRO 314 HG2 0.04 0.06 0.08 -0.04 2.03 2.16 2vfsA1 PRO 314 HG3 0.06 -0.05 0.06 -0.04 2.03 2.07 2vfsA1 PRO 314 HD2 0.09 0.31 -0.49 -0.04 3.68 3.55 2vfsA1 PRO 314 HD3 0.09 0.09 -0.13 -0.04 3.65 3.67 2vfsA1 VAL 315 H 0.18 0.46 -0.34 -0.55 8.24 7.99 2vfsA1 VAL 315 HA 0.13 0.10 0.81 -0.75 4.13 4.41 2vfsA1 VAL 315 HB 0.05 -0.15 0.09 -0.04 2.12 2.07 2vfsA1 VAL 315 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 2vfsA1 VAL 315 HG23 0.07 0.04 -0.04 -0.04 0.95 0.98 2vfsA1 LEU 316 H 0.25 0.54 -0.16 -0.55 8.37 8.46 2vfsA1 LEU 316 HA 0.39 0.00 0.75 -0.75 4.35 4.73 2vfsA1 LEU 316 HB2 0.45 0.04 -0.18 -0.04 1.64 1.91 2vfsA1 LEU 316 HB3 0.28 0.16 -0.02 -0.04 1.64 2.01 2vfsA1 LEU 316 HG 0.14 -0.01 -0.50 -0.04 1.64 1.24 2vfsA1 LEU 316 HD13 0.00 0.01 -0.23 -0.04 0.93 0.67 2vfsA1 LEU 316 HD23 0.37 0.01 -0.33 -0.04 0.89 0.91 2vfsA1 GLN 317 H 0.14 0.62 0.39 -0.55 8.47 9.07 2vfsA1 GLN 317 HA 0.10 0.13 0.82 -0.75 4.36 4.65 2vfsA1 GLN 317 HB2 0.10 0.04 0.09 -0.04 2.15 2.35 2vfsA1 GLN 317 HB3 0.09 -0.07 -0.02 -0.04 2.02 1.97 2vfsA1 GLN 317 HG2 0.11 0.01 -0.14 -0.04 2.40 2.34 2vfsA1 GLN 317 HG3 0.15 -0.04 -0.46 -0.04 2.39 2.01 2vfsA1 GLN 317 HE21 0.12 0.09 0.05 -0.04 6.97 7.19 2vfsA1 GLN 317 HE22 0.15 0.26 -0.05 -0.04 7.69 8.02 2vfsA1 THR 318 H 0.05 0.36 0.33 -0.55 8.28 8.47 2vfsA1 THR 318 HA 0.03 0.19 0.44 -0.75 4.39 4.31 2vfsA1 THR 318 HB 0.04 0.03 -0.20 -0.04 4.32 4.15 2vfsA1 THR 318 HG23 0.11 -0.06 -0.29 -0.04 1.22 0.94 2vfsA1 CYS 319 H -0.06 0.58 0.36 -0.55 8.50 8.83 2vfsA1 CYS 319 HA -0.31 0.28 1.04 -0.75 4.58 4.83 2vfsA1 CYS 319 HB2 -0.17 -0.01 0.01 -0.04 2.97 2.77 2vfsA1 CYS 319 HB3 -0.31 -0.02 0.16 -0.04 2.97 2.76 2vfsA1 GLU 320 H -0.11 0.49 0.28 -0.55 8.60 8.71 2vfsA1 GLU 320 HA -0.45 0.41 1.20 -0.75 4.29 4.70 2vfsA1 GLU 320 HB2 -0.04 -0.03 -0.06 -0.04 2.09 1.91 2vfsA1 GLU 320 HB3 -0.09 -0.09 0.09 -0.04 1.99 1.86 2vfsA1 GLU 320 HG2 -0.35 0.00 -0.29 -0.04 2.34 1.65 2vfsA1 GLU 320 HG3 -1.22 0.08 -0.01 -0.04 2.34 1.15 2vfsA1 ILE 321 H -0.36 0.63 0.38 -0.55 8.25 8.35 2vfsA1 ILE 321 HA -0.06 0.35 1.13 -0.75 4.18 4.85 2vfsA1 ILE 321 HB -0.19 -0.12 0.17 -0.04 1.89 1.72 2vfsA1 ILE 321 HG12 -0.08 -0.01 -0.12 -0.04 1.49 1.24 2vfsA1 ILE 321 HG13 0.04 -0.03 -0.06 -0.04 1.21 1.13 2vfsA1 ILE 321 HG23 0.08 0.02 -0.05 -0.04 0.93 0.94 2vfsA1 ILE 321 HD13 0.09 0.02 -0.13 -0.04 0.88 0.81 2vfsA1 ARG 322 H -0.02 0.58 0.42 -0.55 8.46 8.89 2vfsA1 ARG 322 HA -0.10 0.24 0.95 -0.75 4.34 4.68 2vfsA1 ARG 322 HB2 0.05 -0.04 -0.04 -0.04 1.90 1.83 2vfsA1 ARG 322 HB3 0.01 0.12 0.12 -0.04 1.80 2.02 2vfsA1 ARG 322 HG2 -0.11 0.10 -0.02 -0.04 1.67 1.60 2vfsA1 ARG 322 HG3 -0.14 -0.11 -0.57 -0.04 1.67 0.81 2vfsA1 ARG 322 HD2 0.02 0.09 -0.38 -0.04 3.22 2.91 2vfsA1 ARG 322 HD3 -0.06 -0.03 -0.18 -0.04 3.22 2.91 2vfsA1 THR 323 H -0.06 0.12 0.35 -0.55 8.28 8.14 2vfsA1 THR 323 HA -0.04 0.24 0.96 -0.75 4.39 4.80 2vfsA1 THR 323 HB -0.05 0.08 0.09 -0.04 4.32 4.40 2vfsA1 THR 323 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.07 2vfsA1 VAL 324 H -0.06 0.57 0.27 -0.55 8.24 8.47 2vfsA1 VAL 324 HA -0.05 0.30 0.74 -0.75 4.13 4.37 2vfsA1 VAL 324 HB -0.11 -0.05 -0.09 -0.04 2.12 1.84 2vfsA1 VAL 324 HG13 -0.02 0.06 -0.12 -0.04 0.97 0.85 2vfsA1 VAL 324 HG23 -0.29 0.01 -0.34 -0.04 0.95 0.29 2vfsA1 ALA 325 H -0.04 0.64 0.03 -0.55 8.40 8.48 2vfsA1 ALA 325 HA -0.04 0.03 0.52 -0.75 4.34 4.10 2vfsA1 ALA 325 HB3 -0.03 -0.03 -0.28 -0.04 1.41 1.03 2vfsA1 ALA 326 H -0.04 0.00 0.04 -0.55 8.40 7.86 2vfsA1 ALA 326 HA -0.05 0.39 0.23 -0.75 4.34 4.16 2vfsA1 ALA 326 HB3 -0.07 -0.06 -0.21 -0.04 1.41 1.04 2vfsA1 ASP 327 H -0.03 0.52 0.16 -0.55 8.40 8.50 2vfsA1 ASP 327 HA 0.03 0.08 0.65 -0.75 4.63 4.64 2vfsA1 ASP 327 HB2 0.05 0.12 -0.10 -0.04 2.71 2.74 2vfsA1 ASP 327 HB3 0.12 0.05 -0.27 -0.04 2.70 2.56 2vfsA1 ALA 328 H 0.07 0.14 0.13 -0.55 8.40 8.19 2vfsA1 ALA 328 HA 0.17 0.18 0.66 -0.75 4.34 4.59 2vfsA1 ALA 328 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 2vfsA1 GLN 329 H 0.10 -0.05 -0.11 -0.55 8.47 7.87 2vfsA1 GLN 329 HA -0.17 0.24 0.58 -0.75 4.36 4.25 2vfsA1 GLN 329 HB2 0.04 -0.06 0.08 -0.04 2.15 2.18 2vfsA1 GLN 329 HB3 -0.06 0.00 0.00 -0.04 2.02 1.92 2vfsA1 GLN 329 HG2 -0.09 -0.00 -0.03 -0.04 2.40 2.24 2vfsA1 GLN 329 HG3 -0.10 -0.04 -0.02 -0.04 2.39 2.19 2vfsA1 GLN 329 HE21 -0.73 0.41 0.03 -0.04 6.97 6.64 2vfsA1 GLN 329 HE22 -0.33 -0.02 -0.12 -0.04 7.69 7.18 2vfsA1 TRP 330 H -0.27 0.60 0.29 -0.55 7.97 8.05 2vfsA1 TRP 330 HA -0.39 0.07 0.22 -0.75 4.62 3.76 2vfsA1 TRP 330 HB2 -0.03 0.00 0.01 -0.04 3.23 3.17 2vfsA1 TRP 330 HB3 -0.12 -0.03 -0.09 -0.04 3.23 2.95 2vfsA1 TRP 330 HD1 0.02 0.10 -0.00 -0.04 7.22 7.29 2vfsA1 TRP 330 HE1 0.09 0.01 0.01 -0.04 10.20 10.27 2vfsA1 TRP 330 HE3 0.17 0.02 -0.13 -0.04 7.59 7.61 2vfsA1 TRP 330 HZ2 0.06 0.10 0.00 -0.04 7.44 7.56 2vfsA1 TRP 330 HZ3 0.02 0.11 -0.23 -0.04 7.13 6.98 2vfsA1 TRP 330 HH2 0.03 0.03 -0.04 -0.04 7.19 7.16 2vfsA1 LEU 331 H 0.02 0.07 -0.17 -0.55 8.37 7.75 2vfsA1 LEU 331 HA 0.00 0.23 0.74 -0.75 4.35 4.57 2vfsA1 LEU 331 HB2 -0.31 0.17 0.00 -0.04 1.64 1.46 2vfsA1 LEU 331 HB3 -0.36 -0.01 0.07 -0.04 1.64 1.30 2vfsA1 LEU 331 HG -0.47 -0.09 -0.05 -0.04 1.64 0.99 2vfsA1 LEU 331 HD13 -1.50 0.01 -0.06 -0.04 0.93 -0.66 2vfsA1 LEU 331 HD23 -0.30 0.02 -0.15 -0.04 0.89 0.42 2vfsA1 SER 332 H 0.21 0.29 -0.37 -0.55 8.46 8.04 2vfsA1 SER 332 HA 0.21 0.08 0.48 -0.75 4.49 4.50 2vfsA1 SER 332 HB2 0.12 -0.12 0.05 -0.04 3.95 3.95 2vfsA1 SER 332 HB3 0.23 0.17 0.01 -0.04 3.93 4.30 2vfsA1 PRO 333 HA 0.13 0.19 0.53 -0.51 4.44 4.77 2vfsA1 PRO 333 HB2 -0.05 -0.05 -0.09 -0.04 2.28 2.06 2vfsA1 PRO 333 HB3 -0.10 0.13 -0.03 -0.04 2.02 1.98 2vfsA1 PRO 333 HG2 -0.18 -0.08 0.08 -0.04 2.03 1.81 2vfsA1 PRO 333 HG3 -0.28 0.17 0.07 -0.04 2.03 1.95 2vfsA1 PRO 333 HD2 0.06 -0.02 0.26 -0.04 3.68 3.95 2vfsA1 PRO 333 HD3 0.26 0.23 0.23 -0.04 3.65 4.33 2vfsA1 ALA 334 H 0.08 -0.04 -0.40 -0.55 8.40 7.49 2vfsA1 ALA 334 HA -0.00 0.28 0.56 -0.75 4.34 4.43 2vfsA1 ALA 334 HB3 -0.02 -0.01 -0.05 -0.04 1.41 1.29 2vfsA1 TYR 335 H 0.24 0.55 -0.52 -0.55 8.29 8.01 2vfsA1 TYR 335 HA 0.10 -0.04 0.25 -0.75 4.56 4.11 2vfsA1 TYR 335 HB2 0.22 0.10 0.01 -0.04 3.06 3.35 2vfsA1 TYR 335 HB3 0.17 0.10 0.06 -0.04 2.98 3.27 2vfsA1 TYR 335 HD2 0.15 0.04 -0.33 -0.04 7.15 6.97 2vfsA1 TYR 335 HE2 0.18 -0.01 -0.06 -0.04 6.85 6.92 2vfsA1 GLY 336 H -0.40 0.51 0.30 -0.55 8.43 8.29 2vfsA1 GLY 336 HA2 -0.43 -0.04 0.31 -0.51 4.01 3.33 2vfsA1 GLY 336 HA3 -0.81 0.03 0.22 -0.51 4.01 2.94 2vfsA1 ARG 337 H -0.11 0.42 -0.40 -0.55 8.46 7.81 2vfsA1 ARG 337 HA -0.07 0.01 0.81 -0.75 4.34 4.33 2vfsA1 ARG 337 HB2 -0.04 -0.09 0.10 -0.04 1.90 1.83 2vfsA1 ARG 337 HB3 -0.05 0.07 -0.16 -0.04 1.80 1.61 2vfsA1 ARG 337 HG2 -0.03 0.16 -0.18 -0.04 1.67 1.58 2vfsA1 ARG 337 HG3 -0.03 -0.02 -0.29 -0.04 1.67 1.29 2vfsA1 ARG 337 HD2 -0.01 -0.13 0.00 -0.04 3.22 3.05 2vfsA1 ARG 337 HD3 -0.01 0.05 -0.03 -0.04 3.22 3.19 2vfsA1 ASP 338 H -0.05 0.07 0.18 -0.55 8.40 8.06 2vfsA1 ASP 338 HA -0.04 0.11 0.72 -0.75 4.63 4.67 2vfsA1 ASP 338 HB2 -0.03 -0.08 0.18 -0.04 2.71 2.74 2vfsA1 ASP 338 HB3 -0.03 0.08 0.12 -0.04 2.70 2.82 2vfsA1 THR 339 H -0.04 0.57 0.38 -0.55 8.28 8.64 2vfsA1 THR 339 HA -0.02 0.24 0.79 -0.75 4.39 4.65 2vfsA1 THR 339 HB -0.06 0.02 0.07 -0.04 4.32 4.32 2vfsA1 THR 339 HG23 -0.07 -0.04 -0.32 -0.04 1.22 0.75 2vfsA1 VAL 340 H 0.00 0.60 0.17 -0.55 8.24 8.46 2vfsA1 VAL 340 HA 0.02 0.23 0.89 -0.75 4.13 4.51 2vfsA1 VAL 340 HB 0.06 -0.06 0.13 -0.04 2.12 2.21 2vfsA1 VAL 340 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 2vfsA1 VAL 340 HG23 0.08 0.01 0.00 -0.04 0.95 1.01 2vfsA1 ALA 341 H -0.00 0.69 0.26 -0.55 8.40 8.79 2vfsA1 ALA 341 HA 0.03 0.31 0.98 -0.75 4.34 4.90 2vfsA1 ALA 341 HB3 -0.06 -0.03 -0.13 -0.04 1.41 1.15 2vfsA1 ALA 342 H 0.15 0.70 0.27 -0.55 8.40 8.97 2vfsA1 ALA 342 HA 0.03 0.20 0.96 -0.75 4.34 4.77 2vfsA1 ALA 342 HB3 0.22 -0.00 0.02 -0.04 1.41 1.61 2vfsA1 HIS 343 H -0.03 0.75 0.32 -0.55 8.41 8.91 2vfsA1 HIS 343 HA 0.05 0.16 1.02 -0.75 4.63 5.09 2vfsA1 HIS 343 HB2 0.00 -0.03 0.03 -0.04 3.26 3.22 2vfsA1 HIS 343 HB3 -0.10 0.06 0.20 -0.04 3.20 3.31 2vfsA1 HIS 343 HD2 -0.09 -0.08 -0.29 -0.04 6.97 6.46 2vfsA1 HIS 343 HE1 -0.12 -0.06 -0.10 -0.04 7.75 7.43 2vfsA1 PHE 344 H -0.62 0.84 0.43 -0.55 8.34 8.43 2vfsA1 PHE 344 HA -0.48 0.22 1.06 -0.75 4.62 4.66 2vfsA1 PHE 344 HB2 -1.14 -0.08 0.10 -0.04 3.15 1.99 2vfsA1 PHE 344 HB3 -2.02 0.04 -0.11 -0.04 3.06 0.94 2vfsA1 PHE 344 HD2 -0.20 0.04 -0.20 -0.04 7.28 6.88 2vfsA1 PHE 344 HE2 0.18 0.03 -0.18 -0.04 7.38 7.37 2vfsA1 PHE 344 HZ 0.13 -0.00 -0.15 -0.04 7.32 7.26 2vfsA1 THR 345 H -0.22 0.76 0.35 -0.55 8.28 8.62 2vfsA1 THR 345 HA -0.16 0.21 1.06 -0.75 4.39 4.74 2vfsA1 THR 345 HB 0.08 -0.10 0.28 -0.04 4.32 4.53 2vfsA1 THR 345 HG23 0.15 0.01 -0.07 -0.04 1.22 1.28 2vfsA1 TRP 346 H 0.05 0.60 0.23 -0.55 7.97 8.30 2vfsA1 TRP 346 HA 0.10 0.13 0.72 -0.75 4.62 4.82 2vfsA1 TRP 346 HB2 0.04 -0.09 -0.02 -0.04 3.23 3.12 2vfsA1 TRP 346 HB3 0.05 0.11 0.11 -0.04 3.23 3.46 2vfsA1 TRP 346 HD1 -0.02 -0.13 -0.39 -0.04 7.22 6.64 2vfsA1 TRP 346 HE1 0.02 -0.01 -0.20 -0.04 10.20 9.96 2vfsA1 TRP 346 HE3 0.10 0.21 -0.29 -0.04 7.59 7.57 2vfsA1 TRP 346 HZ2 -0.19 -0.02 -0.12 -0.04 7.44 7.07 2vfsA1 TRP 346 HZ3 0.07 0.10 -0.15 -0.04 7.13 7.11 2vfsA1 TRP 346 HH2 -0.41 0.01 -0.17 -0.04 7.19 6.58 2vfsA1 VAL 347 H 0.31 0.63 0.18 -0.55 8.24 8.82 2vfsA1 VAL 347 HA 0.15 0.15 0.59 -0.75 4.13 4.27 2vfsA1 VAL 347 HB 0.09 -0.12 0.11 -0.04 2.12 2.16 2vfsA1 VAL 347 HG13 0.13 0.06 -0.09 -0.04 0.97 1.03 2vfsA1 VAL 347 HG23 0.10 -0.00 -0.02 -0.04 0.95 0.98 2vfsA1 GLU 348 H 0.08 0.18 0.06 -0.55 8.60 8.37 2vfsA1 GLU 348 HA 0.11 0.12 0.09 -0.75 4.29 3.86 2vfsA1 GLU 348 HB2 0.05 0.07 0.02 -0.04 2.09 2.18 2vfsA1 GLU 348 HB3 0.05 0.04 -0.14 -0.04 1.99 1.91 2vfsA1 GLU 348 HG2 0.02 -0.05 -0.26 -0.04 2.34 2.01 2vfsA1 GLU 348 HG3 0.01 0.03 -0.03 -0.04 2.34 2.31 2vfsA1 ASP 349 H 0.05 0.10 -0.43 -0.55 8.40 7.57 2vfsA1 ASP 349 HA 0.01 0.06 0.30 -0.75 4.63 4.24 2vfsA1 ASP 349 HB2 0.02 0.06 0.05 -0.04 2.71 2.80 2vfsA1 ASP 349 HB3 0.01 0.06 0.12 -0.04 2.70 2.84 2vfsA1 THR 350 H 0.00 0.31 0.30 -0.55 8.28 8.34 2vfsA1 THR 350 HA -0.04 0.07 0.31 -0.75 4.39 3.97 2vfsA1 THR 350 HB -0.01 -0.04 0.17 -0.04 4.32 4.39 2vfsA1 THR 350 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.12 2vfsA1 ALA 351 H -0.03 0.10 -0.09 -0.55 8.40 7.84 2vfsA1 ALA 351 HA -0.05 0.09 0.44 -0.75 4.34 4.07 2vfsA1 ALA 351 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 2vfsA1 ALA 352 H -0.05 0.13 -0.28 -0.55 8.40 7.66 2vfsA1 ALA 352 HA -0.06 0.09 0.57 -0.75 4.34 4.20 2vfsA1 ALA 352 HB3 -0.03 0.02 0.05 -0.04 1.41 1.40 2vfsA1 VAL 353 H -0.13 0.34 -0.13 -0.55 8.24 7.78 2vfsA1 VAL 353 HA -0.40 0.09 0.39 -0.75 4.13 3.46 2vfsA1 VAL 353 HB -0.22 0.00 0.01 -0.04 2.12 1.86 2vfsA1 VAL 353 HG13 -1.03 -0.02 -0.19 -0.04 0.97 -0.31 2vfsA1 VAL 353 HG23 -0.11 0.07 -0.10 -0.04 0.95 0.77 2vfsA1 LEU 354 H -0.16 0.63 0.07 -0.55 8.37 8.37 2vfsA1 LEU 354 HA -0.19 -0.03 0.36 -0.75 4.35 3.73 2vfsA1 LEU 354 HB2 -0.08 0.10 0.08 -0.04 1.64 1.69 2vfsA1 LEU 354 HB3 -0.07 -0.04 -0.04 -0.04 1.64 1.44 2vfsA1 LEU 354 HG -0.09 0.06 0.08 -0.04 1.64 1.66 2vfsA1 LEU 354 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.82 2vfsA1 LEU 354 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 2vfsA1 PRO 355 HA -0.08 0.02 0.51 -0.51 4.44 4.38 2vfsA1 PRO 355 HB2 -0.09 0.09 -0.04 -0.04 2.28 2.20 2vfsA1 PRO 355 HB3 -0.07 -0.01 0.06 -0.04 2.02 1.96 2vfsA1 PRO 355 HG2 -0.07 0.12 0.06 -0.04 2.03 2.10 2vfsA1 PRO 355 HG3 -0.06 -0.03 0.05 -0.04 2.03 1.94 2vfsA1 PRO 355 HD2 -0.13 0.18 -0.57 -0.04 3.68 3.11 2vfsA1 PRO 355 HD3 -0.09 0.07 0.00 -0.04 3.65 3.59 2vfsA1 VAL 356 H -0.22 0.34 -0.31 -0.55 8.24 7.50 2vfsA1 VAL 356 HA -0.14 0.02 0.50 -0.75 4.13 3.75 2vfsA1 VAL 356 HB -0.47 0.12 0.14 -0.04 2.12 1.86 2vfsA1 VAL 356 HG13 -0.16 -0.01 -0.18 -0.04 0.97 0.58 2vfsA1 VAL 356 HG23 -0.11 0.02 0.03 -0.04 0.95 0.85 2vfsA1 VAL 357 H -0.40 0.62 -0.01 -0.55 8.24 7.90 2vfsA1 VAL 357 HA -0.10 0.02 0.45 -0.75 4.13 3.75 2vfsA1 VAL 357 HB -0.13 0.11 0.07 -0.04 2.12 2.12 2vfsA1 VAL 357 HG13 0.16 -0.02 -0.21 -0.04 0.97 0.86 2vfsA1 VAL 357 HG23 -0.33 0.04 -0.10 -0.04 0.95 0.52 2vfsA1 ARG 358 H -0.10 0.58 -0.20 -0.55 8.46 8.18 2vfsA1 ARG 358 HA -0.03 -0.03 0.36 -0.75 4.34 3.88 2vfsA1 ARG 358 HB2 -0.06 0.16 0.13 -0.04 1.90 2.08 2vfsA1 ARG 358 HB3 -0.04 -0.04 -0.00 -0.04 1.80 1.67 2vfsA1 ARG 358 HG2 -0.02 -0.07 -0.01 -0.04 1.67 1.54 2vfsA1 ARG 358 HG3 -0.05 0.24 0.03 -0.04 1.67 1.85 2vfsA1 ARG 358 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.14 2vfsA1 ARG 358 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.13 2vfsA1 ARG 359 H -0.10 0.45 -0.19 -0.55 8.46 8.08 2vfsA1 ARG 359 HA -0.07 -0.01 0.40 -0.75 4.34 3.91 2vfsA1 ARG 359 HB2 -0.07 0.04 0.13 -0.04 1.90 1.95 2vfsA1 ARG 359 HB3 -0.09 0.11 0.16 -0.04 1.80 1.94 2vfsA1 ARG 359 HG2 -0.06 -0.01 -0.00 -0.04 1.67 1.55 2vfsA1 ARG 359 HG3 -0.08 -0.01 -0.14 -0.04 1.67 1.40 2vfsA1 ARG 359 HD2 -0.06 -0.03 0.06 -0.04 3.22 3.15 2vfsA1 ARG 359 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.14 2vfsA1 LEU 360 H -0.12 0.70 -0.12 -0.55 8.37 8.28 2vfsA1 LEU 360 HA -0.15 0.01 0.37 -0.75 4.35 3.82 2vfsA1 LEU 360 HB2 -0.14 0.02 0.03 -0.04 1.64 1.52 2vfsA1 LEU 360 HB3 -0.15 0.10 0.13 -0.04 1.64 1.68 2vfsA1 LEU 360 HG -0.42 -0.01 -0.33 -0.04 1.64 0.84 2vfsA1 LEU 360 HD13 -0.18 -0.01 -0.08 -0.04 0.93 0.62 2vfsA1 LEU 360 HD23 -0.49 -0.01 -0.12 -0.04 0.89 0.23 2vfsA1 GLU 361 H -0.15 0.67 -0.13 -0.55 8.60 8.45 2vfsA1 GLU 361 HA -0.31 -0.00 0.44 -0.75 4.29 3.67 2vfsA1 GLU 361 HB2 -0.06 0.13 0.10 -0.04 2.09 2.22 2vfsA1 GLU 361 HB3 -0.06 -0.05 -0.00 -0.04 1.99 1.84 2vfsA1 GLU 361 HG2 -0.21 -0.01 -0.01 -0.04 2.34 2.08 2vfsA1 GLU 361 HG3 -0.13 0.16 0.03 -0.04 2.34 2.36 2vfsA1 GLU 362 H -0.10 0.49 -0.26 -0.55 8.60 8.19 2vfsA1 GLU 362 HA -0.08 -0.02 0.46 -0.75 4.29 3.89 2vfsA1 GLU 362 HB2 -0.07 0.19 0.19 -0.04 2.09 2.36 2vfsA1 GLU 362 HB3 -0.07 -0.07 0.03 -0.04 1.99 1.84 2vfsA1 GLU 362 HG2 -0.05 -0.07 0.03 -0.04 2.34 2.20 2vfsA1 GLU 362 HG3 -0.06 0.21 0.07 -0.04 2.34 2.52 2vfsA1 ALA 363 H -0.10 0.49 -0.13 -0.55 8.40 8.11 2vfsA1 ALA 363 HA -0.06 0.00 0.46 -0.75 4.34 3.99 2vfsA1 ALA 363 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 2vfsA1 LEU 364 H -0.10 0.37 -0.34 -0.55 8.37 7.75 2vfsA1 LEU 364 HA 0.24 0.14 0.79 -0.75 4.35 4.76 2vfsA1 LEU 364 HB2 -0.15 0.06 0.00 -0.04 1.64 1.52 2vfsA1 LEU 364 HB3 0.07 -0.09 0.04 -0.04 1.64 1.62 2vfsA1 LEU 364 HG -0.11 0.23 -0.09 -0.04 1.64 1.62 2vfsA1 LEU 364 HD13 -0.10 -0.03 -0.13 -0.04 0.93 0.63 2vfsA1 LEU 364 HD23 0.13 0.01 -0.16 -0.04 0.89 0.82 2vfsA1 VAL 365 H -0.14 0.35 -0.22 -0.55 8.24 7.68 2vfsA1 VAL 365 HA -0.11 0.01 0.31 -0.75 4.13 3.59 2vfsA1 VAL 365 HB -0.11 -0.07 0.04 -0.04 2.12 1.93 2vfsA1 VAL 365 HG13 -0.07 0.06 0.06 -0.04 0.97 0.98 2vfsA1 VAL 365 HG23 -0.14 0.10 0.07 -0.04 0.95 0.95 2vfsA1 PRO 366 HA -0.29 0.09 0.48 -0.51 4.44 4.20 2vfsA1 PRO 366 HB2 -0.99 0.01 -0.06 -0.04 2.28 1.19 2vfsA1 PRO 366 HB3 -0.38 -0.02 0.10 -0.04 2.02 1.68 2vfsA1 PRO 366 HG2 -0.64 0.05 -0.01 -0.04 2.03 1.39 2vfsA1 PRO 366 HG3 -0.33 -0.00 0.02 -0.04 2.03 1.67 2vfsA1 PRO 366 HD2 -0.74 0.18 -0.33 -0.04 3.68 2.74 2vfsA1 PRO 366 HD3 -0.31 0.16 -0.05 -0.04 3.65 3.41 2vfsA1 PHE 367 H -0.39 0.54 -0.56 -0.55 8.34 7.38 2vfsA1 PHE 367 HA -0.53 0.15 0.79 -0.75 4.62 4.27 2vfsA1 PHE 367 HB2 -0.09 0.10 0.03 -0.04 3.15 3.15 2vfsA1 PHE 367 HB3 -0.14 -0.07 0.11 -0.04 3.06 2.92 2vfsA1 PHE 367 HD2 -0.44 0.03 -0.05 -0.04 7.28 6.78 2vfsA1 PHE 367 HE2 -0.09 0.05 -0.04 -0.04 7.38 7.26 2vfsA1 PHE 367 HZ -0.06 -0.01 -0.11 -0.04 7.32 7.11 2vfsA1 ALA 368 H -0.07 0.30 -0.19 -0.55 8.40 7.89 2vfsA1 ALA 368 HA -0.03 0.04 0.31 -0.75 4.34 3.90 2vfsA1 ALA 368 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 2vfsA1 ALA 369 H 0.01 0.08 -0.17 -0.55 8.40 7.77 2vfsA1 ALA 369 HA 0.07 0.17 0.28 -0.75 4.34 4.10 2vfsA1 ALA 369 HB3 0.10 -0.03 -0.10 -0.04 1.41 1.34 2vfsA1 ARG 370 H -0.02 0.68 0.40 -0.55 8.46 8.97 2vfsA1 ARG 370 HA -0.15 0.16 0.87 -0.75 4.34 4.47 2vfsA1 ARG 370 HB2 -0.15 0.05 0.30 -0.04 1.90 2.06 2vfsA1 ARG 370 HB3 -0.23 -0.02 0.04 -0.04 1.80 1.56 2vfsA1 ARG 370 HG2 -0.69 -0.05 -0.00 -0.04 1.67 0.89 2vfsA1 ARG 370 HG3 -0.26 0.09 -0.00 -0.04 1.67 1.46 2vfsA1 ARG 370 HD2 -0.19 0.18 0.17 -0.04 3.22 3.34 2vfsA1 ARG 370 HD3 -0.53 -0.14 0.07 -0.04 3.22 2.59 2vfsA1 PRO 371 HA -0.36 0.26 0.75 -0.51 4.44 4.58 2vfsA1 PRO 371 HB2 -0.63 0.08 -0.12 -0.04 2.28 1.57 2vfsA1 PRO 371 HB3 -0.18 -0.05 0.06 -0.04 2.02 1.81 2vfsA1 PRO 371 HG2 -1.25 0.03 -0.00 -0.04 2.03 0.76 2vfsA1 PRO 371 HG3 -0.65 -0.05 0.03 -0.04 2.03 1.31 2vfsA1 PRO 371 HD2 -0.38 0.13 0.22 -0.04 3.68 3.62 2vfsA1 PRO 371 HD3 -0.13 0.22 0.19 -0.04 3.65 3.89 2vfsA1 HIS 372 H -0.10 0.46 0.29 -0.55 8.41 8.52 2vfsA1 HIS 372 HA -0.09 0.12 0.52 -0.75 4.63 4.42 2vfsA1 HIS 372 HB2 0.02 0.08 0.08 -0.04 3.26 3.41 2vfsA1 HIS 372 HB3 0.07 -0.13 0.13 -0.04 3.20 3.22 2vfsA1 HIS 372 HD2 0.22 0.05 -0.10 -0.04 6.97 7.09 2vfsA1 HIS 372 HE1 0.17 -0.03 -0.15 -0.04 7.75 7.69 2vfsA1 TRP 373 H 0.03 0.34 0.27 -0.55 7.97 8.06 2vfsA1 TRP 373 HA 0.35 0.12 0.23 -0.75 4.62 4.56 2vfsA1 TRP 373 HB2 0.10 -0.01 0.21 -0.04 3.23 3.49 2vfsA1 TRP 373 HB3 0.23 -0.07 0.07 -0.04 3.23 3.42 2vfsA1 TRP 373 HD1 -0.06 0.06 0.04 -0.04 7.22 7.21 2vfsA1 TRP 373 HE1 -0.24 0.54 0.10 -0.04 10.20 10.56 2vfsA1 TRP 373 HE3 0.39 -0.08 0.02 -0.04 7.59 7.88 2vfsA1 TRP 373 HZ2 -1.14 0.03 -0.04 -0.04 7.44 6.25 2vfsA1 TRP 373 HZ3 -0.04 -0.05 -0.03 -0.04 7.13 6.97 2vfsA1 TRP 373 HH2 -0.21 0.02 -0.07 -0.04 7.19 6.89 2vfsA1 GLY 374 H 0.98 0.07 -0.37 -0.55 8.43 8.57 2vfsA1 GLY 374 HA2 0.31 0.07 0.60 -0.51 4.01 4.47 2vfsA1 GLY 374 HA3 0.37 -0.01 0.26 -0.51 4.01 4.12 2vfsA1 LYS 375 H 0.45 0.55 -0.29 -0.55 8.42 8.57 2vfsA1 LYS 375 HA 0.33 0.06 0.82 -0.75 4.32 4.78 2vfsA1 LYS 375 HB2 0.12 0.03 0.01 -0.04 1.87 2.00 2vfsA1 LYS 375 HB3 0.02 0.12 -0.21 -0.04 1.79 1.69 2vfsA1 LYS 375 HG2 0.01 0.06 -0.23 -0.04 1.46 1.26 2vfsA1 LYS 375 HG3 -0.25 -0.16 -0.34 -0.04 1.46 0.66 2vfsA1 LYS 375 HD2 -0.08 -0.01 -0.18 -0.04 1.69 1.37 2vfsA1 LYS 375 HD3 -0.02 0.01 -0.33 -0.04 1.68 1.30 2vfsA1 LYS 375 HE2 -0.09 0.02 -0.13 -0.04 2.99 2.76 2vfsA1 LYS 375 HE3 -0.85 -0.05 -0.13 -0.04 2.99 1.91 2vfsA1 VAL 376 H 0.16 0.64 0.37 -0.55 8.24 8.85 2vfsA1 VAL 376 HA 0.10 0.02 0.58 -0.75 4.13 4.08 2vfsA1 VAL 376 HB 0.23 0.04 0.14 -0.04 2.12 2.50 2vfsA1 VAL 376 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.85 2vfsA1 VAL 376 HG23 0.18 -0.00 0.12 -0.04 0.95 1.20 2vfsA1 PHE 377 H -0.19 0.30 0.25 -0.55 8.34 8.14 2vfsA1 PHE 377 HA 0.19 0.07 0.42 -0.75 4.62 4.55 2vfsA1 PHE 377 HB2 0.17 -0.11 0.12 -0.04 3.15 3.28 2vfsA1 PHE 377 HB3 0.05 0.12 -0.06 -0.04 3.06 3.13 2vfsA1 PHE 377 HD2 0.12 0.01 -0.29 -0.04 7.28 7.08 2vfsA1 PHE 377 HE2 0.28 0.07 -0.07 -0.04 7.38 7.61 2vfsA1 PHE 377 HZ 0.30 -0.03 -0.04 -0.04 7.32 7.50 2vfsA1 THR 378 H 0.30 0.13 0.08 -0.55 8.28 8.24 2vfsA1 THR 378 HA 0.06 0.24 0.88 -0.75 4.39 4.82 2vfsA1 THR 378 HB 0.03 0.01 0.11 -0.04 4.32 4.43 2vfsA1 THR 378 HG23 0.01 -0.00 -0.19 -0.04 1.22 1.00 2vfsA1 VAL 379 H 0.39 -0.01 0.01 -0.55 8.24 8.09 2vfsA1 VAL 379 HA 0.10 0.08 0.42 -0.75 4.13 3.98 2vfsA1 VAL 379 HB 0.14 -0.02 0.06 -0.04 2.12 2.26 2vfsA1 VAL 379 HG13 0.04 0.05 -0.12 -0.04 0.97 0.90 2vfsA1 VAL 379 HG23 0.15 -0.00 0.05 -0.04 0.95 1.10 2vfsA1 PRO 380 HA 0.08 0.10 0.43 -0.51 4.44 4.54 2vfsA1 PRO 380 HB2 0.04 -0.15 0.03 -0.04 2.28 2.16 2vfsA1 PRO 380 HB3 0.04 0.04 0.13 -0.04 2.02 2.19 2vfsA1 PRO 380 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 2vfsA1 PRO 380 HG3 0.03 0.11 0.13 -0.04 2.03 2.26 2vfsA1 PRO 380 HD2 0.04 0.05 0.19 -0.04 3.68 3.93 2vfsA1 PRO 380 HD3 0.05 0.16 0.26 -0.04 3.65 4.08 2vfsA1 ALA 381 H 0.06 0.14 0.16 -0.55 8.40 8.23 2vfsA1 ALA 381 HA 0.11 0.09 0.26 -0.75 4.34 4.05 2vfsA1 ALA 381 HB3 0.05 0.08 0.09 -0.04 1.41 1.59 2vfsA1 GLY 382 H 0.05 0.05 -0.11 -0.55 8.43 7.86 2vfsA1 GLY 382 HA2 0.05 0.14 0.36 -0.51 4.01 4.04 2vfsA1 GLY 382 HA3 0.03 0.01 0.27 -0.51 4.01 3.82 2vfsA1 GLU 383 H 0.04 0.05 -0.23 -0.55 8.60 7.91 2vfsA1 GLU 383 HA 0.02 0.04 0.44 -0.75 4.29 4.04 2vfsA1 GLU 383 HB2 0.04 0.11 0.08 -0.04 2.09 2.28 2vfsA1 GLU 383 HB3 0.02 0.05 -0.12 -0.04 1.99 1.90 2vfsA1 GLU 383 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 2vfsA1 GLU 383 HG3 0.01 -0.08 0.02 -0.04 2.34 2.25 2vfsA1 LEU 384 H 0.07 0.50 -0.20 -0.55 8.37 8.20 2vfsA1 LEU 384 HA 0.06 0.03 0.35 -0.75 4.35 4.03 2vfsA1 LEU 384 HB2 0.11 0.09 -0.08 -0.04 1.64 1.71 2vfsA1 LEU 384 HB3 0.15 0.11 0.11 -0.04 1.64 1.97 2vfsA1 LEU 384 HG 0.17 -0.00 -0.08 -0.04 1.64 1.69 2vfsA1 LEU 384 HD13 -0.24 -0.01 0.01 -0.04 0.93 0.65 2vfsA1 LEU 384 HD23 0.20 0.01 -0.09 -0.04 0.89 0.96 2vfsA1 ARG 385 H 0.11 0.67 -0.04 -0.55 8.46 8.65 2vfsA1 ARG 385 HA 0.19 -0.02 0.36 -0.75 4.34 4.12 2vfsA1 ARG 385 HB2 0.08 0.05 0.12 -0.04 1.90 2.10 2vfsA1 ARG 385 HB3 0.08 -0.10 0.02 -0.04 1.80 1.77 2vfsA1 ARG 385 HG2 0.11 -0.07 0.06 -0.04 1.67 1.73 2vfsA1 ARG 385 HG3 0.09 0.11 0.08 -0.04 1.67 1.91 2vfsA1 ARG 385 HD2 0.06 -0.14 -0.00 -0.04 3.22 3.10 2vfsA1 ARG 385 HD3 0.06 0.21 -0.08 -0.04 3.22 3.37 2vfsA1 ALA 386 H 0.07 0.35 -0.36 -0.55 8.40 7.92 2vfsA1 ALA 386 HA 0.05 -0.01 0.42 -0.75 4.34 4.04 2vfsA1 ALA 386 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 2vfsA1 LEU 387 H 0.07 0.50 -0.32 -0.55 8.37 8.07 2vfsA1 LEU 387 HA -0.06 0.03 0.57 -0.75 4.35 4.13 2vfsA1 LEU 387 HB2 -0.09 0.15 0.11 -0.04 1.64 1.77 2vfsA1 LEU 387 HB3 -0.31 -0.02 0.05 -0.04 1.64 1.32 2vfsA1 LEU 387 HG -0.03 0.07 -0.03 -0.04 1.64 1.61 2vfsA1 LEU 387 HD13 -0.05 -0.03 -0.07 -0.04 0.93 0.73 2vfsA1 LEU 387 HD23 -0.06 -0.00 -0.14 -0.04 0.89 0.65 2vfsA1 TYR 388 H 0.17 0.39 -0.35 -0.55 8.29 7.95 2vfsA1 TYR 388 HA 0.06 0.27 0.91 -0.75 4.56 5.04 2vfsA1 TYR 388 HB2 0.09 0.07 0.17 -0.04 3.06 3.35 2vfsA1 TYR 388 HB3 0.04 -0.16 0.06 -0.04 2.98 2.87 2vfsA1 TYR 388 HD2 0.10 0.16 -0.02 -0.04 7.15 7.36 2vfsA1 TYR 388 HE2 -0.07 0.01 -0.30 -0.04 6.85 6.44 2vfsA1 PRO 389 HA 0.02 0.09 0.41 -0.51 4.44 4.45 2vfsA1 PRO 389 HB2 0.06 -0.03 -0.00 -0.04 2.28 2.27 2vfsA1 PRO 389 HB3 0.06 -0.01 0.09 -0.04 2.02 2.12 2vfsA1 PRO 389 HG2 0.29 0.04 0.05 -0.04 2.03 2.38 2vfsA1 PRO 389 HG3 0.09 0.05 0.05 -0.04 2.03 2.19 2vfsA1 PRO 389 HD2 0.14 0.12 0.23 -0.04 3.68 4.13 2vfsA1 PRO 389 HD3 0.04 0.40 0.03 -0.04 3.65 4.08 2vfsA1 ARG 390 H -0.15 0.23 -0.30 -0.55 8.46 7.68 2vfsA1 ARG 390 HA -0.28 0.13 0.77 -0.75 4.34 4.21 2vfsA1 ARG 390 HB2 -0.52 0.10 0.06 -0.04 1.90 1.49 2vfsA1 ARG 390 HB3 -1.06 -0.10 0.13 -0.04 1.80 0.73 2vfsA1 ARG 390 HG2 -0.25 0.08 -0.33 -0.04 1.67 1.14 2vfsA1 ARG 390 HG3 -0.34 0.06 -0.11 -0.04 1.67 1.24 2vfsA1 ARG 390 HD2 -0.05 0.02 -0.04 -0.04 3.22 3.11 2vfsA1 ARG 390 HD3 -0.19 0.02 -0.02 -0.04 3.22 3.00 2vfsA1 LEU 391 H 0.03 0.57 -0.24 -0.55 8.37 8.18 2vfsA1 LEU 391 HA 0.08 0.01 0.36 -0.75 4.35 4.04 2vfsA1 LEU 391 HB2 0.15 0.08 0.15 -0.04 1.64 1.98 2vfsA1 LEU 391 HB3 0.09 0.10 0.13 -0.04 1.64 1.92 2vfsA1 LEU 391 HG 0.05 -0.13 0.03 -0.04 1.64 1.55 2vfsA1 LEU 391 HD13 0.05 0.02 -0.04 -0.04 0.93 0.91 2vfsA1 LEU 391 HD23 0.08 0.01 -0.14 -0.04 0.89 0.79 2vfsA1 ALA 392 H -0.01 0.25 -0.13 -0.55 8.40 7.95 2vfsA1 ALA 392 HA 0.01 0.10 0.48 -0.75 4.34 4.17 2vfsA1 ALA 392 HB3 -0.04 0.03 0.05 -0.04 1.41 1.40 2vfsA1 ASP 393 H -0.21 0.20 -0.32 -0.55 8.40 7.52 2vfsA1 ASP 393 HA -0.18 0.02 0.39 -0.75 4.63 4.10 2vfsA1 ASP 393 HB2 -1.14 0.16 0.11 -0.04 2.71 1.79 2vfsA1 ASP 393 HB3 -0.97 -0.04 0.04 -0.04 2.70 1.68 2vfsA1 PHE 394 H 0.15 0.48 -0.11 -0.55 8.34 8.31 2vfsA1 PHE 394 HA 0.43 -0.01 0.55 -0.75 4.62 4.83 2vfsA1 PHE 394 HB2 0.33 -0.05 0.07 -0.04 3.15 3.45 2vfsA1 PHE 394 HB3 0.07 0.19 0.13 -0.04 3.06 3.41 2vfsA1 PHE 394 HD2 0.03 -0.01 -0.07 -0.04 7.28 7.19 2vfsA1 PHE 394 HE2 -0.09 0.09 -0.02 -0.04 7.38 7.32 2vfsA1 PHE 394 HZ -0.09 0.09 -0.00 -0.04 7.32 7.28 2vfsA1 GLY 395 H 0.13 0.59 -0.11 -0.55 8.43 8.49 2vfsA1 GLY 395 HA2 -0.02 0.00 0.37 -0.51 4.01 3.85 2vfsA1 GLY 395 HA3 0.02 0.11 0.31 -0.51 4.01 3.94 2vfsA1 ALA 396 H -0.03 0.47 -0.16 -0.55 8.40 8.13 2vfsA1 ALA 396 HA -0.03 0.03 0.44 -0.75 4.34 4.03 2vfsA1 ALA 396 HB3 -0.02 0.02 0.07 -0.04 1.41 1.43 2vfsA1 LEU 397 H -0.03 0.50 -0.17 -0.55 8.37 8.12 2vfsA1 LEU 397 HA -0.01 -0.02 0.46 -0.75 4.35 4.02 2vfsA1 LEU 397 HB2 0.18 -0.01 0.11 -0.04 1.64 1.88 2vfsA1 LEU 397 HB3 -0.13 0.16 0.19 -0.04 1.64 1.83 2vfsA1 LEU 397 HG -0.14 0.03 -0.25 -0.04 1.64 1.23 2vfsA1 LEU 397 HD13 0.01 -0.04 -0.00 -0.04 0.93 0.85 2vfsA1 LEU 397 HD23 -0.06 0.00 -0.11 -0.04 0.89 0.69 2vfsA1 ALA 398 H -0.39 0.68 -0.07 -0.55 8.40 8.06 2vfsA1 ALA 398 HA -0.20 -0.01 0.42 -0.75 4.34 3.80 2vfsA1 ALA 398 HB3 -0.27 0.04 0.03 -0.04 1.41 1.17 2vfsA1 GLY 399 H -0.09 0.51 -0.20 -0.55 8.43 8.11 2vfsA1 GLY 399 HA2 -0.02 0.08 0.29 -0.51 4.01 3.85 2vfsA1 GLY 399 HA3 -0.03 0.03 0.25 -0.51 4.01 3.75 2vfsA1 ALA 400 H -0.04 0.39 -0.35 -0.55 8.40 7.86 2vfsA1 ALA 400 HA -0.01 0.03 0.54 -0.75 4.34 4.15 2vfsA1 ALA 400 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 2vfsA1 LEU 401 H -0.04 0.59 -0.01 -0.55 8.37 8.36 2vfsA1 LEU 401 HA -0.00 0.02 0.57 -0.75 4.35 4.18 2vfsA1 LEU 401 HB2 -0.06 0.12 0.13 -0.04 1.64 1.78 2vfsA1 LEU 401 HB3 -0.03 0.01 0.07 -0.04 1.64 1.65 2vfsA1 LEU 401 HG -0.03 0.01 -0.01 -0.04 1.64 1.57 2vfsA1 LEU 401 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 2vfsA1 LEU 401 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.79 2vfsA1 ASP 402 H -0.00 0.56 -0.31 -0.55 8.40 8.10 2vfsA1 ASP 402 HA 0.07 0.02 0.75 -0.75 4.63 4.71 2vfsA1 ASP 402 HB2 0.15 0.05 -0.11 -0.04 2.71 2.76 2vfsA1 ASP 402 HB3 0.07 0.22 0.19 -0.04 2.70 3.13 2vfsA1 PRO 403 HA 0.00 0.16 0.45 -0.51 4.44 4.54 2vfsA1 PRO 403 HB2 0.00 -0.04 0.04 -0.04 2.28 2.24 2vfsA1 PRO 403 HB3 0.00 0.17 0.17 -0.04 2.02 2.32 2vfsA1 PRO 403 HG2 0.01 -0.05 0.06 -0.04 2.03 2.00 2vfsA1 PRO 403 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2vfsA1 PRO 403 HD2 0.02 0.00 0.05 -0.04 3.68 3.71 2vfsA1 PRO 403 HD3 0.01 0.29 -0.23 -0.04 3.65 3.68 2vfsA1 ALA 404 H 0.01 0.05 -0.21 -0.55 8.40 7.70 2vfsA1 ALA 404 HA -0.00 0.19 0.74 -0.75 4.34 4.51 2vfsA1 ALA 404 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2vfsA1 GLY 405 H 0.02 0.41 -0.31 -0.55 8.43 8.00 2vfsA1 GLY 405 HA2 0.04 0.05 0.29 -0.51 4.01 3.88 2vfsA1 GLY 405 HA3 0.01 0.08 0.41 -0.51 4.01 4.00 2vfsA1 LYS 406 H -0.03 -0.02 -0.13 -0.55 8.42 7.68 2vfsA1 LYS 406 HA -0.16 0.32 0.53 -0.75 4.32 4.25 2vfsA1 LYS 406 HB2 -0.17 0.03 0.09 -0.04 1.87 1.77 2vfsA1 LYS 406 HB3 -0.34 -0.14 0.08 -0.04 1.79 1.35 2vfsA1 LYS 406 HG2 -1.09 -0.11 -0.25 -0.04 1.46 -0.03 2vfsA1 LYS 406 HG3 -0.35 0.07 -0.31 -0.04 1.46 0.82 2vfsA1 LYS 406 HD2 -0.30 -0.20 0.00 -0.04 1.69 1.16 2vfsA1 LYS 406 HD3 -0.29 0.07 -0.06 -0.04 1.68 1.35 2vfsA1 LYS 406 HE2 -0.13 0.06 0.12 -0.04 2.99 3.00 2vfsA1 LYS 406 HE3 -0.10 -0.25 0.05 -0.04 2.99 2.65 2vfsA1 PHE 407 H 0.10 0.02 -0.23 -0.55 8.34 7.68 2vfsA1 PHE 407 HA -0.00 0.47 0.81 -0.75 4.62 5.14 2vfsA1 PHE 407 HB2 0.00 0.08 -0.12 -0.04 3.15 3.07 2vfsA1 PHE 407 HB3 0.00 0.18 0.23 -0.04 3.06 3.42 2vfsA1 PHE 407 HD2 -0.01 0.06 -0.14 -0.04 7.28 7.15 2vfsA1 PHE 407 HE2 -0.01 -0.08 -0.18 -0.04 7.38 7.06 2vfsA1 PHE 407 HZ -0.01 0.04 -0.20 -0.04 7.32 7.11 2vfsA1 THR 408 H 0.04 0.43 -0.46 -0.55 8.28 7.74 2vfsA1 THR 408 HA 0.10 0.03 0.86 -0.75 4.39 4.63 2vfsA1 THR 408 HB 0.04 0.18 0.16 -0.04 4.32 4.66 2vfsA1 THR 408 HG23 0.05 -0.05 -0.14 -0.04 1.22 1.05 2vfsA1 ASN 409 H 0.10 0.00 0.15 -0.55 8.53 8.23 2vfsA1 ASN 409 HA 0.05 0.35 0.83 -0.75 4.76 5.23 2vfsA1 ASN 409 HB2 0.08 -0.15 0.13 -0.04 2.88 2.90 2vfsA1 ASN 409 HB3 0.06 0.21 0.01 -0.04 2.79 3.03 2vfsA1 ASN 409 HD21 0.07 0.10 0.05 -0.04 7.03 7.20 2vfsA1 ASN 409 HD22 0.06 0.56 -0.01 -0.04 7.74 8.31 2vfsA1 ALA 410 H 0.09 0.24 0.10 -0.55 8.40 8.28 2vfsA1 ALA 410 HA 0.07 0.09 0.33 -0.75 4.34 4.07 2vfsA1 ALA 410 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 2vfsA1 PHE 411 H 0.25 0.16 -0.15 -0.55 8.34 8.05 2vfsA1 PHE 411 HA 0.09 0.05 0.37 -0.75 4.62 4.38 2vfsA1 PHE 411 HB2 0.08 -0.02 -0.09 -0.04 3.15 3.08 2vfsA1 PHE 411 HB3 0.07 0.09 0.06 -0.04 3.06 3.24 2vfsA1 PHE 411 HD2 0.07 -0.02 -0.16 -0.04 7.28 7.13 2vfsA1 PHE 411 HE2 0.12 0.03 -0.02 -0.04 7.38 7.47 2vfsA1 PHE 411 HZ 0.76 0.15 0.05 -0.04 7.32 8.25 2vfsA1 VAL 412 H 0.27 0.10 -0.11 -0.55 8.24 7.95 2vfsA1 VAL 412 HA 0.09 0.07 0.40 -0.75 4.13 3.94 2vfsA1 VAL 412 HB 0.12 -0.08 0.21 -0.04 2.12 2.33 2vfsA1 VAL 412 HG13 0.09 0.02 -0.04 -0.04 0.97 1.01 2vfsA1 VAL 412 HG23 0.17 0.04 0.11 -0.04 0.95 1.23 2vfsA1 ARG 413 H 0.08 0.62 -0.13 -0.55 8.46 8.47 2vfsA1 ARG 413 HA 0.04 0.04 0.36 -0.75 4.34 4.03 2vfsA1 ARG 413 HB2 0.05 0.10 -0.00 -0.04 1.90 2.00 2vfsA1 ARG 413 HB3 0.04 0.02 0.07 -0.04 1.80 1.89 2vfsA1 ARG 413 HG2 0.03 -0.08 -0.15 -0.04 1.67 1.43 2vfsA1 ARG 413 HG3 0.03 0.01 0.00 -0.04 1.67 1.67 2vfsA1 ARG 413 HD2 0.03 -0.05 -0.07 -0.04 3.22 3.09 2vfsA1 ARG 413 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 2vfsA1 GLY 414 H 0.02 0.61 -0.15 -0.55 8.43 8.36 2vfsA1 GLY 414 HA2 0.02 -0.24 0.39 -0.51 4.01 3.66 2vfsA1 GLY 414 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87 2vfsA1 VAL 415 H -0.07 0.44 -0.14 -0.55 8.24 7.93 2vfsA1 VAL 415 HA 0.06 -0.01 0.44 -0.75 4.13 3.86 2vfsA1 VAL 415 HB -0.08 0.08 0.19 -0.04 2.12 2.26 2vfsA1 VAL 415 HG13 -0.08 -0.01 -0.14 -0.04 0.97 0.71 2vfsA1 VAL 415 HG23 -0.11 0.02 0.03 -0.04 0.95 0.85 2vfsA1 LEU 416 H 0.02 0.55 -0.05 -0.55 8.37 8.34 2vfsA1 LEU 416 HA 0.05 0.06 0.36 -0.75 4.35 4.07 2vfsA1 LEU 416 HB2 0.05 0.01 0.06 -0.04 1.64 1.72 2vfsA1 LEU 416 HB3 0.06 -0.06 0.03 -0.04 1.64 1.63 2vfsA1 LEU 416 HG 0.06 0.14 0.06 -0.04 1.64 1.86 2vfsA1 LEU 416 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.91 2vfsA1 LEU 416 HD23 0.17 -0.02 -0.08 -0.04 0.89 0.92 2vfsA1 ALA 417 H 0.03 0.67 -0.02 -0.55 8.40 8.53 2vfsA1 ALA 417 HA 0.03 0.09 0.54 -0.75 4.34 4.23 2vfsA1 ALA 417 HB3 0.02 -0.04 0.02 -0.04 1.41 1.36 2vfsA1 GLY 418 H 0.03 0.27 -0.06 -0.55 8.43 8.12 2vfsA1 GLY 418 HA2 0.02 0.01 -0.03 -0.51 4.01 3.50 2vfsA1 GLY 418 HA3 0.03 0.25 0.28 -0.51 4.01 4.06