============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TYR 5 0.840 -74.304 -6.190 15.609 -99.200 -91.000 PHE 6 1.000 -77.050 -2.640 8.861 -99.200 -91.000 PHE 22 1.000 -66.351 -13.360 19.167 -99.200 -91.000 TYR 59 0.840 -85.350 -1.745 16.452 -99.200 -91.000 TRP 68 1.040 -85.987 -8.895 3.839 -99.200 -91.000 TRP6 68 1.020 -84.505 -7.219 4.577 -99.200 -91.000 PHE 74 1.000 -82.714 -12.202 8.765 -99.200 -91.000 TYR 82 0.840 -77.208 -19.217 19.936 -99.200 -91.000 TYR 90 0.840 -90.209 -10.742 24.925 -99.200 -91.000 TYR 94 0.840 -91.159 -10.352 19.593 -99.200 -91.000 TYR 101 0.840 -86.733 -18.372 10.598 -99.200 -91.000 PHE 105 1.000 -78.785 -10.981 22.053 -99.200 -91.000 TYR 110 0.840 -96.119 4.968 26.705 -99.200 -91.000 TYR 113 0.840 -89.808 7.352 32.039 -99.200 -91.000 TYR 114 0.840 -93.515 7.814 40.734 -99.200 -91.000 PHE 119 1.000 -96.642 11.197 41.723 -99.200 -91.000 TRP 130 1.040 -108.793 0.926 33.211 -99.200 -91.000 TRP6 130 1.020 -110.792 -0.085 32.428 -99.200 -91.000 PHE 133 1.000 -102.754 7.566 35.474 -99.200 -91.000 PHE 148 1.000 -101.063 12.514 32.813 -99.200 -91.000 TRP 156 1.040 -92.667 10.002 18.347 -99.200 -91.000 TRP6 156 1.020 -91.167 9.513 20.093 -99.200 -91.000 TYR 161 0.840 -102.355 7.303 28.574 -99.200 -91.000 PHE 166 1.000 -107.967 1.043 21.268 -99.200 -91.000 TYR 179 0.840 -112.683 -3.745 19.602 -99.200 -91.000 TYR 182 0.840 -108.585 -12.150 12.717 -99.200 -91.000 TRP 213 1.040 -101.263 20.437 26.639 -99.200 -91.000 TRP6 213 1.020 -102.249 19.492 24.695 -99.200 -91.000 TYR 218 0.840 -87.990 11.897 23.427 -99.200 -91.000 PHE 225 1.000 -90.290 13.078 35.033 -99.200 -91.000 TRP 237 1.040 -87.838 5.858 24.289 -99.200 -91.000 TRP6 237 1.020 -89.525 4.281 23.724 -99.200 -91.000 PHE 249 1.000 -87.361 14.749 39.553 -99.200 -91.000 PHE 254 1.000 -97.714 6.059 38.043 -99.200 -91.000 TRP 273 1.040 -78.004 -8.616 17.905 -99.200 -91.000 TRP6 273 1.020 -75.840 -9.360 18.457 -99.200 -91.000 HIS 281 0.900 -66.340 -16.545 7.102 -99.200 -91.000 PHE 288 1.000 -70.930 -10.608 17.236 -99.200 -91.000 TYR 291 0.840 -68.254 -12.944 23.677 -99.200 -91.000 TYR 299 0.840 -76.999 -3.792 25.278 -99.200 -91.000 TYR 300 0.840 -79.768 -4.517 33.162 -99.200 -91.000 TYR 326 0.840 -95.667 -7.615 37.648 -99.200 -91.000 PHE 328 1.000 -87.894 -9.245 28.900 -99.200 -91.000 HIS 332 0.900 -92.571 -6.314 28.116 -99.200 -91.000 TRP 335 1.040 -93.723 -1.563 20.448 -99.200 -91.000 TRP6 335 1.020 -94.516 0.358 21.573 -99.200 -91.000 TYR 339 0.840 -99.485 -10.501 13.414 -99.200 -91.000 TRP 340 1.040 -101.750 -2.647 13.501 -99.200 -91.000 TRP6 340 1.020 -101.835 -0.734 14.899 -99.200 -91.000 PHE 346 1.000 -103.281 3.911 17.670 -99.200 -91.000 HIS 347 0.900 -96.625 6.970 15.162 -99.200 -91.000 TYR 352 0.840 -110.400 11.553 22.968 -99.200 -91.000 PHE 367 1.000 -103.164 3.688 10.448 -99.200 -91.000 PHE 368 1.000 -106.302 -0.365 13.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hfbB1 VAL 6 HA -0.06 -0.08 0.22 -0.75 4.13 3.45 2hfbB1 VAL 6 HB -0.06 -0.03 0.07 -0.04 2.12 2.06 2hfbB1 VAL 6 HG13 -0.13 -0.01 0.01 -0.04 0.97 0.79 2hfbB1 VAL 6 HG23 -0.07 0.02 -0.01 -0.04 0.95 0.84 2hfbB1 THR 7 H -0.05 0.02 0.12 -0.55 8.28 7.82 2hfbB1 THR 7 HA -0.03 0.01 0.05 -0.75 4.39 3.67 2hfbB1 THR 7 HB -0.02 -0.03 0.06 -0.04 4.32 4.29 2hfbB1 THR 7 HG23 -0.02 -0.01 0.05 -0.04 1.22 1.20 2hfbB1 ILE 8 H -0.03 1.04 0.38 -0.55 8.25 9.08 2hfbB1 ILE 8 HA 0.05 0.18 1.11 -0.75 4.18 4.76 2hfbB1 ILE 8 HB -0.03 -0.04 -0.00 -0.04 1.89 1.78 2hfbB1 ILE 8 HG12 -0.21 0.03 -0.14 -0.04 1.49 1.13 2hfbB1 ILE 8 HG13 -0.28 -0.13 -0.23 -0.04 1.21 0.53 2hfbB1 ILE 8 HG23 0.13 0.03 -0.19 -0.04 0.93 0.85 2hfbB1 ILE 8 HD13 -0.36 0.01 -0.19 -0.04 0.88 0.31 2hfbB1 GLU 9 H -0.05 0.15 0.25 -0.55 8.60 8.40 2hfbB1 GLU 9 HA -0.10 0.11 1.32 -0.75 4.29 4.86 2hfbB1 GLU 9 HB2 -0.04 0.01 0.04 -0.04 2.09 2.06 2hfbB1 GLU 9 HB3 -0.05 -0.12 0.22 -0.04 1.99 1.99 2hfbB1 GLU 9 HG2 -0.03 0.07 -0.43 -0.04 2.34 1.91 2hfbB1 GLU 9 HG3 -0.03 0.08 -0.05 -0.04 2.34 2.30 2hfbB1 TYR 10 H -0.08 0.35 0.26 -0.55 8.29 8.28 2hfbB1 TYR 10 HA -0.15 0.16 0.88 -0.75 4.56 4.69 2hfbB1 TYR 10 HB2 -0.22 0.02 -0.01 -0.04 3.06 2.81 2hfbB1 TYR 10 HB3 -0.23 -0.00 0.03 -0.04 2.98 2.74 2hfbB1 TYR 10 HD2 -0.27 0.02 -0.14 -0.04 7.15 6.72 2hfbB1 TYR 10 HE2 -0.51 -0.02 -0.12 -0.04 6.85 6.15 2hfbB1 PHE 11 H -0.35 0.47 0.29 -0.55 8.34 8.19 2hfbB1 PHE 11 HA -0.42 0.13 1.07 -0.75 4.62 4.64 2hfbB1 PHE 11 HB2 -0.18 -0.01 -0.01 -0.04 3.15 2.91 2hfbB1 PHE 11 HB3 -0.21 -0.00 0.29 -0.04 3.06 3.10 2hfbB1 PHE 11 HD2 -0.10 -0.02 -0.07 -0.04 7.28 7.05 2hfbB1 PHE 11 HE2 -0.03 0.01 -0.10 -0.04 7.38 7.22 2hfbB1 PHE 11 HZ -0.01 -0.16 -0.09 -0.04 7.32 7.02 2hfbB1 ASN 12 H -0.68 0.71 0.34 -0.55 8.53 8.36 2hfbB1 ASN 12 HA -0.39 0.01 0.48 -0.75 4.76 4.10 2hfbB1 ASN 12 HB2 -0.34 -0.02 -0.01 -0.04 2.88 2.47 2hfbB1 ASN 12 HB3 -0.26 0.07 0.02 -0.04 2.79 2.58 2hfbB1 ASN 12 HD21 0.07 0.80 -0.17 -0.04 7.03 7.69 2hfbB1 ASN 12 HD22 -0.04 -0.04 -0.28 -0.04 7.74 7.33 2hfbB1 GLN 13 H -0.10 0.06 0.24 -0.55 8.47 8.12 2hfbB1 GLN 13 HA -0.16 0.15 0.76 -0.75 4.36 4.35 2hfbB1 GLN 13 HB2 -0.25 0.04 0.02 -0.04 2.15 1.92 2hfbB1 GLN 13 HB3 -0.01 -0.10 0.11 -0.04 2.02 1.98 2hfbB1 GLN 13 HG2 -0.13 -0.02 -0.08 -0.04 2.40 2.13 2hfbB1 GLN 13 HG3 -0.13 0.30 -0.08 -0.04 2.39 2.44 2hfbB1 GLN 13 HE21 0.05 -0.13 0.10 -0.04 6.97 6.96 2hfbB1 GLN 13 HE22 0.04 0.38 0.15 -0.04 7.69 8.22 2hfbB1 LYS 14 H 0.04 0.02 0.09 -0.55 8.42 8.02 2hfbB1 LYS 14 HA 0.11 0.07 0.66 -0.75 4.32 4.41 2hfbB1 LYS 14 HB2 0.18 0.01 0.01 -0.04 1.87 2.03 2hfbB1 LYS 14 HB3 0.20 0.02 0.15 -0.04 1.79 2.13 2hfbB1 LYS 14 HG2 0.27 0.05 -0.05 -0.04 1.46 1.70 2hfbB1 LYS 14 HG3 0.15 -0.07 -0.21 -0.04 1.46 1.29 2hfbB1 LYS 14 HD2 0.23 -0.02 -0.07 -0.04 1.69 1.79 2hfbB1 LYS 14 HD3 0.34 0.02 -0.06 -0.04 1.68 1.93 2hfbB1 LYS 14 HE2 0.19 0.06 -0.04 -0.04 2.99 3.16 2hfbB1 LYS 14 HE3 0.13 -0.01 -0.05 -0.04 2.99 3.02 2hfbB1 LYS 15 H 0.04 0.21 0.18 -0.55 8.42 8.30 2hfbB1 LYS 15 HA 0.00 0.12 -0.03 -0.75 4.32 3.65 2hfbB1 LYS 15 HB2 -0.01 0.02 -0.05 -0.04 1.87 1.80 2hfbB1 LYS 15 HB3 -0.03 0.00 -0.03 -0.04 1.79 1.69 2hfbB1 LYS 15 HG2 -0.02 0.14 0.09 -0.04 1.46 1.63 2hfbB1 LYS 15 HG3 0.01 -0.09 0.19 -0.04 1.46 1.53 2hfbB1 LYS 15 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 2hfbB1 LYS 15 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2hfbB1 LYS 15 HE2 -0.07 -0.01 0.05 -0.04 2.99 2.92 2hfbB1 LYS 15 HE3 -0.06 -0.05 0.05 -0.04 2.99 2.88 2hfbB1 GLU 16 H 0.05 -0.03 -0.14 -0.55 8.60 7.94 2hfbB1 GLU 16 HA 0.03 0.08 0.21 -0.75 4.29 3.86 2hfbB1 GLU 16 HB2 0.06 0.04 0.03 -0.04 2.09 2.17 2hfbB1 GLU 16 HB3 0.04 0.08 0.08 -0.04 1.99 2.15 2hfbB1 GLU 16 HG2 0.08 0.05 0.03 -0.04 2.34 2.46 2hfbB1 GLU 16 HG3 0.05 0.01 0.02 -0.04 2.34 2.37 2hfbB1 THR 18 HA 0.10 -0.10 0.21 -0.75 4.39 3.84 2hfbB1 THR 18 HB 0.03 0.05 -0.17 -0.04 4.32 4.18 2hfbB1 THR 18 HG23 0.02 -0.01 -0.23 -0.04 1.22 0.97 2hfbB1 LYS 19 H 0.04 0.27 0.29 -0.55 8.42 8.47 2hfbB1 LYS 19 HA 0.04 0.10 0.59 -0.75 4.32 4.29 2hfbB1 LYS 19 HB2 0.02 0.07 0.21 -0.04 1.87 2.13 2hfbB1 LYS 19 HB3 0.03 -0.08 0.15 -0.04 1.79 1.85 2hfbB1 LYS 19 HG2 0.02 0.00 -0.08 -0.04 1.46 1.37 2hfbB1 LYS 19 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 2hfbB1 LYS 19 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 2hfbB1 LYS 19 HD3 0.01 -0.01 0.01 -0.04 1.68 1.66 2hfbB1 LYS 19 HE2 0.02 -0.02 0.03 -0.04 2.99 2.97 2hfbB1 LYS 19 HE3 0.02 0.01 0.07 -0.04 2.99 3.04 2hfbB1 THR 20 H 0.05 0.19 -0.04 -0.55 8.28 7.92 2hfbB1 THR 20 HA 0.06 0.09 0.39 -0.75 4.39 4.18 2hfbB1 THR 20 HB 0.09 -0.05 0.04 -0.04 4.32 4.36 2hfbB1 THR 20 HG23 0.10 0.02 -0.20 -0.04 1.22 1.10 2hfbB1 LEU 21 H 0.16 0.18 -0.15 -0.55 8.37 8.01 2hfbB1 LEU 21 HA 0.17 0.04 0.21 -0.75 4.35 4.01 2hfbB1 LEU 21 HB2 0.19 0.06 -0.00 -0.04 1.64 1.84 2hfbB1 LEU 21 HB3 0.25 0.01 -0.11 -0.04 1.64 1.74 2hfbB1 LEU 21 HG 0.37 -0.03 -0.03 -0.04 1.64 1.91 2hfbB1 LEU 21 HD13 0.14 -0.01 -0.03 -0.04 0.93 0.99 2hfbB1 LEU 21 HD23 0.28 0.00 -0.01 -0.04 0.89 1.12 2hfbB1 GLU 22 H 0.10 0.22 -1.03 -0.55 8.60 7.35 2hfbB1 GLU 22 HA 0.10 0.04 0.72 -0.75 4.29 4.40 2hfbB1 GLU 22 HB2 0.06 0.34 0.17 -0.04 2.09 2.62 2hfbB1 GLU 22 HB3 0.05 -0.04 -0.02 -0.04 1.99 1.95 2hfbB1 GLU 22 HG2 0.07 -0.07 -0.02 -0.04 2.34 2.29 2hfbB1 GLU 22 HG3 0.04 0.02 0.02 -0.04 2.34 2.38 2hfbB1 GLU 23 H 0.08 0.46 0.18 -0.55 8.60 8.77 2hfbB1 GLU 23 HA 0.07 0.17 1.30 -0.75 4.29 5.08 2hfbB1 GLU 23 HB2 0.05 -0.04 0.18 -0.04 2.09 2.24 2hfbB1 GLU 23 HB3 0.05 0.04 0.10 -0.04 1.99 2.14 2hfbB1 GLU 23 HG2 0.07 0.01 -0.08 -0.04 2.34 2.29 2hfbB1 GLU 23 HG3 0.05 -0.01 0.03 -0.04 2.34 2.36 2hfbB1 ILE 24 H 0.12 0.46 -0.14 -0.55 8.25 8.14 2hfbB1 ILE 24 HA 0.20 0.04 0.52 -0.75 4.18 4.18 2hfbB1 ILE 24 HB 0.16 0.14 0.03 -0.04 1.89 2.18 2hfbB1 ILE 24 HG12 0.17 0.03 0.01 -0.04 1.49 1.66 2hfbB1 ILE 24 HG13 0.13 -0.02 -0.06 -0.04 1.21 1.21 2hfbB1 ILE 24 HG23 0.28 0.00 -0.21 -0.04 0.93 0.97 2hfbB1 ILE 24 HD13 0.10 -0.02 -0.12 -0.04 0.88 0.80 2hfbB1 THR 25 H 0.13 0.42 -0.25 -0.55 8.28 8.03 2hfbB1 THR 25 HA 0.08 0.02 0.19 -0.75 4.39 3.92 2hfbB1 THR 25 HB 0.10 0.23 0.24 -0.04 4.32 4.85 2hfbB1 THR 25 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.09 2hfbB1 ARG 26 H 0.07 0.47 -0.06 -0.55 8.46 8.39 2hfbB1 ARG 26 HA 0.06 0.05 0.70 -0.75 4.34 4.40 2hfbB1 ARG 26 HB2 0.04 0.03 0.16 -0.04 1.90 2.10 2hfbB1 ARG 26 HB3 0.06 0.04 0.18 -0.04 1.80 2.03 2hfbB1 ARG 26 HG2 0.04 -0.06 -0.03 -0.04 1.67 1.57 2hfbB1 ARG 26 HG3 0.03 -0.01 0.04 -0.04 1.67 1.69 2hfbB1 ARG 26 HD2 0.04 0.00 0.01 -0.04 3.22 3.23 2hfbB1 ARG 26 HD3 0.04 0.01 -0.08 -0.04 3.22 3.14 2hfbB1 ASP 27 H 0.10 0.78 0.05 -0.55 8.40 8.78 2hfbB1 ASP 27 HA 0.06 -0.03 0.34 -0.75 4.63 4.25 2hfbB1 ASP 27 HB2 0.09 -0.05 0.08 -0.04 2.71 2.79 2hfbB1 ASP 27 HB3 0.08 -0.01 0.14 -0.04 2.70 2.87 2hfbB1 PHE 28 H 0.13 0.73 -0.16 -0.55 8.34 8.49 2hfbB1 PHE 28 HA -0.38 0.04 0.64 -0.75 4.62 4.17 2hfbB1 PHE 28 HB2 -0.66 0.01 0.04 -0.04 3.15 2.50 2hfbB1 PHE 28 HB3 -0.16 0.29 -0.04 -0.04 3.06 3.11 2hfbB1 PHE 28 HD2 -0.72 0.07 -0.44 -0.04 7.28 6.15 2hfbB1 PHE 28 HE2 0.04 0.04 -0.18 -0.04 7.38 7.23 2hfbB1 PHE 28 HZ 0.07 -0.07 -0.11 -0.04 7.32 7.16 2hfbB1 GLU 29 H 0.16 0.73 -0.21 -0.55 8.60 8.72 2hfbB1 GLU 29 HA 0.19 0.10 0.50 -0.75 4.29 4.32 2hfbB1 GLU 29 HB2 0.09 0.16 0.36 -0.04 2.09 2.66 2hfbB1 GLU 29 HB3 0.06 -0.07 -0.04 -0.04 1.99 1.90 2hfbB1 GLU 29 HG2 0.08 0.32 0.20 -0.04 2.34 2.91 2hfbB1 GLU 29 HG3 0.17 -0.01 0.04 -0.04 2.34 2.50 2hfbB1 LYS 30 H 0.03 0.57 0.09 -0.55 8.42 8.56 2hfbB1 LYS 30 HA 0.01 0.01 0.09 -0.75 4.32 3.67 2hfbB1 LYS 30 HB2 0.03 0.04 0.05 -0.04 1.87 1.95 2hfbB1 LYS 30 HB3 0.02 -0.01 0.08 -0.04 1.79 1.84 2hfbB1 LYS 30 HG2 0.02 0.00 0.01 -0.04 1.46 1.45 2hfbB1 LYS 30 HG3 0.03 -0.05 -0.05 -0.04 1.46 1.35 2hfbB1 LYS 30 HD2 0.02 -0.01 0.02 -0.04 1.69 1.69 2hfbB1 LYS 30 HD3 0.01 0.01 0.06 -0.04 1.68 1.72 2hfbB1 LYS 30 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2hfbB1 LYS 30 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 2hfbB1 GLU 31 H -0.09 -0.02 -1.25 -0.55 8.60 6.69 2hfbB1 GLU 31 HA -0.03 0.13 0.62 -0.75 4.29 4.25 2hfbB1 GLU 31 HB2 -0.05 -0.07 0.05 -0.04 2.09 1.97 2hfbB1 GLU 31 HB3 -0.03 -0.00 0.06 -0.04 1.99 1.97 2hfbB1 GLU 31 HG2 -0.15 0.09 -0.11 -0.04 2.34 2.12 2hfbB1 GLU 31 HG3 -0.21 0.02 -0.04 -0.04 2.34 2.06 2hfbB1 ASN 32 H -0.17 0.16 -0.04 -0.55 8.53 7.94 2hfbB1 ASN 32 HA -0.07 0.12 0.71 -0.75 4.76 4.76 2hfbB1 ASN 32 HB2 -0.17 0.00 0.34 -0.04 2.88 3.01 2hfbB1 ASN 32 HB3 -0.11 -0.07 0.13 -0.04 2.79 2.71 2hfbB1 ASN 32 HD21 -0.33 0.00 -0.00 -0.04 7.03 6.65 2hfbB1 ASN 32 HD22 -0.20 -0.07 0.00 -0.04 7.74 7.44 2hfbB1 PRO 33 HA 0.00 0.20 -0.11 -0.51 4.44 4.02 2hfbB1 PRO 33 HB2 -0.01 -0.04 -0.01 -0.04 2.28 2.19 2hfbB1 PRO 33 HB3 -0.00 0.02 -0.02 -0.04 2.02 1.97 2hfbB1 PRO 33 HG2 -0.01 -0.05 -0.01 -0.04 2.03 1.92 2hfbB1 PRO 33 HG3 -0.02 0.13 -0.19 -0.04 2.03 1.91 2hfbB1 PRO 33 HD2 -0.02 -0.02 0.05 -0.04 3.68 3.66 2hfbB1 PRO 33 HD3 -0.03 0.44 0.41 -0.04 3.65 4.42 2hfbB1 LYS 34 H -0.00 0.08 -0.21 -0.55 8.42 7.73 2hfbB1 LYS 34 HA -0.01 0.15 0.79 -0.75 4.32 4.50 2hfbB1 LYS 34 HB2 -0.01 -0.08 0.06 -0.04 1.87 1.79 2hfbB1 LYS 34 HB3 -0.02 0.04 0.04 -0.04 1.79 1.80 2hfbB1 LYS 34 HG2 -0.01 -0.00 0.07 -0.04 1.46 1.47 2hfbB1 LYS 34 HG3 -0.01 -0.08 0.04 -0.04 1.46 1.36 2hfbB1 LYS 34 HD2 -0.04 0.08 0.12 -0.04 1.69 1.82 2hfbB1 LYS 34 HD3 -0.03 0.05 0.13 -0.04 1.68 1.79 2hfbB1 LYS 34 HE2 -0.02 -0.07 0.04 -0.04 2.99 2.89 2hfbB1 LYS 34 HE3 -0.03 -0.07 0.04 -0.04 2.99 2.90 2hfbB1 ILE 35 H 0.03 0.79 0.40 -0.55 8.25 8.91 2hfbB1 ILE 35 HA 0.03 0.21 0.89 -0.75 4.18 4.55 2hfbB1 ILE 35 HB 0.30 -0.03 0.05 -0.04 1.89 2.16 2hfbB1 ILE 35 HG12 0.05 -0.11 -0.06 -0.04 1.49 1.34 2hfbB1 ILE 35 HG13 0.03 1.06 0.42 -0.04 1.21 2.68 2hfbB1 ILE 35 HG23 0.16 -0.03 0.00 -0.04 0.93 1.02 2hfbB1 ILE 35 HD13 0.05 -0.03 0.06 -0.04 0.88 0.91 2hfbB1 LYS 36 H -0.00 0.18 -0.02 -0.55 8.42 8.03 2hfbB1 LYS 36 HA 0.01 0.18 0.81 -0.75 4.32 4.57 2hfbB1 LYS 36 HB2 -0.01 0.10 -0.25 -0.04 1.87 1.67 2hfbB1 LYS 36 HB3 -0.02 -0.11 0.01 -0.04 1.79 1.62 2hfbB1 LYS 36 HG2 -0.02 0.07 -0.14 -0.04 1.46 1.33 2hfbB1 LYS 36 HG3 -0.00 0.04 -0.00 -0.04 1.46 1.45 2hfbB1 LYS 36 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.50 2hfbB1 LYS 36 HD3 -0.01 -0.02 -0.09 -0.04 1.68 1.51 2hfbB1 LYS 36 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2hfbB1 LYS 36 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.91 2hfbB1 VAL 37 H -0.08 0.21 0.10 -0.55 8.24 7.92 2hfbB1 VAL 37 HA -0.20 0.44 0.96 -0.75 4.13 4.58 2hfbB1 VAL 37 HB -0.27 -0.04 -0.04 -0.04 2.12 1.72 2hfbB1 VAL 37 HG13 -0.77 -0.04 -0.03 -0.04 0.97 0.09 2hfbB1 VAL 37 HG23 -0.44 0.02 -0.06 -0.04 0.95 0.43 2hfbB1 LYS 38 H -0.14 0.51 0.43 -0.55 8.42 8.67 2hfbB1 LYS 38 HA -0.05 0.16 0.93 -0.75 4.32 4.60 2hfbB1 LYS 38 HB2 -0.05 -0.08 0.04 -0.04 1.87 1.75 2hfbB1 LYS 38 HB3 -0.03 0.03 -0.05 -0.04 1.79 1.69 2hfbB1 LYS 38 HG2 -0.03 0.06 -0.10 -0.04 1.46 1.34 2hfbB1 LYS 38 HG3 -0.04 0.01 -0.43 -0.04 1.46 0.96 2hfbB1 LYS 38 HD2 -0.02 -0.03 -0.14 -0.04 1.69 1.46 2hfbB1 LYS 38 HD3 -0.02 -0.00 -0.08 -0.04 1.68 1.53 2hfbB1 LYS 38 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.86 2hfbB1 LYS 38 HE3 -0.02 0.01 -0.14 -0.04 2.99 2.80 2hfbB1 VAL 39 H -0.02 0.19 0.11 -0.55 8.24 7.97 2hfbB1 VAL 39 HA -0.03 0.18 0.71 -0.75 4.13 4.24 2hfbB1 VAL 39 HB 0.01 0.00 0.10 -0.04 2.12 2.19 2hfbB1 VAL 39 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.84 2hfbB1 VAL 39 HG23 0.07 0.01 -0.06 -0.04 0.95 0.93 2hfbB1 VAL 40 H -0.18 0.62 0.47 -0.55 8.24 8.60 2hfbB1 VAL 40 HA -0.06 0.16 0.99 -0.75 4.13 4.47 2hfbB1 VAL 40 HB 0.09 0.08 0.08 -0.04 2.12 2.32 2hfbB1 VAL 40 HG13 0.23 -0.02 -0.18 -0.04 0.97 0.96 2hfbB1 VAL 40 HG23 0.02 0.00 -0.17 -0.04 0.95 0.77 2hfbB1 ASN 41 H -0.09 0.34 0.16 -0.55 8.53 8.39 2hfbB1 ASN 41 HA -0.30 0.18 0.84 -0.75 4.76 4.73 2hfbB1 ASN 41 HB2 -0.08 0.02 0.07 -0.04 2.88 2.86 2hfbB1 ASN 41 HB3 -0.09 0.01 -0.11 -0.04 2.79 2.56 2hfbB1 ASN 41 HD21 -0.02 0.03 -0.14 -0.04 7.03 6.86 2hfbB1 ASN 41 HD22 -0.04 0.02 -0.12 -0.04 7.74 7.56 2hfbB1 VAL 42 H -0.21 0.25 0.18 -0.55 8.24 7.91 2hfbB1 VAL 42 HA -0.04 0.25 0.99 -0.75 4.13 4.58 2hfbB1 VAL 42 HB 0.03 0.10 0.02 -0.04 2.12 2.23 2hfbB1 VAL 42 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.73 2hfbB1 VAL 42 HG23 0.05 -0.03 -0.20 -0.04 0.95 0.74 2hfbB1 PRO 43 HA -0.02 0.06 0.66 -0.51 4.44 4.63 2hfbB1 PRO 43 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 2hfbB1 PRO 43 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 2hfbB1 PRO 43 HG2 -0.00 0.07 0.09 -0.04 2.03 2.15 2hfbB1 PRO 43 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 2hfbB1 PRO 43 HD2 0.00 0.12 0.21 -0.04 3.68 3.97 2hfbB1 PRO 43 HD3 -0.01 0.20 0.22 -0.04 3.65 4.01 2hfbB1 ASN 44 H -0.01 0.12 0.18 -0.55 8.53 8.27 2hfbB1 ASN 44 HA -0.01 0.01 0.40 -0.75 4.76 4.41 2hfbB1 ASN 44 HB2 0.01 0.11 0.10 -0.04 2.88 3.07 2hfbB1 ASN 44 HB3 0.02 -0.08 0.32 -0.04 2.79 3.00 2hfbB1 ASN 44 HD21 -0.02 0.04 0.06 -0.04 7.03 7.06 2hfbB1 ASN 44 HD22 -0.02 -0.07 0.07 -0.04 7.74 7.69 2hfbB1 ALA 45 H -0.02 0.18 0.05 -0.55 8.40 8.06 2hfbB1 ALA 45 HA 0.07 0.04 -0.17 -0.75 4.34 3.52 2hfbB1 ALA 45 HB3 -0.16 0.09 0.14 -0.04 1.41 1.44 2hfbB1 GLY 46 H 0.05 0.08 -0.07 -0.55 8.43 7.95 2hfbB1 GLY 46 HA2 0.13 0.12 0.58 -0.51 4.01 4.33 2hfbB1 GLY 46 HA3 0.06 0.02 0.34 -0.51 4.01 3.93 2hfbB1 GLU 47 H 0.09 0.54 -0.08 -0.55 8.60 8.61 2hfbB1 GLU 47 HA 0.09 0.07 0.38 -0.75 4.29 4.08 2hfbB1 GLU 47 HB2 0.06 0.21 0.25 -0.04 2.09 2.56 2hfbB1 GLU 47 HB3 0.05 0.00 0.03 -0.04 1.99 2.03 2hfbB1 GLU 47 HG2 0.03 -0.09 0.06 -0.04 2.34 2.30 2hfbB1 GLU 47 HG3 0.02 -0.00 0.06 -0.04 2.34 2.38 2hfbB1 VAL 48 H 0.12 0.25 -0.02 -0.55 8.24 8.03 2hfbB1 VAL 48 HA 0.05 0.09 0.44 -0.75 4.13 3.96 2hfbB1 VAL 48 HB 0.38 0.03 -0.12 -0.04 2.12 2.37 2hfbB1 VAL 48 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 2hfbB1 VAL 48 HG23 0.11 -0.00 -0.08 -0.04 0.95 0.94 2hfbB1 LEU 49 H 0.28 0.35 -0.32 -0.55 8.37 8.13 2hfbB1 LEU 49 HA -0.27 0.08 0.67 -0.75 4.35 4.08 2hfbB1 LEU 49 HB2 0.36 0.07 0.07 -0.04 1.64 2.11 2hfbB1 LEU 49 HB3 0.24 0.21 -0.05 -0.04 1.64 2.00 2hfbB1 LEU 49 HG 0.58 -0.03 -0.34 -0.04 1.64 1.81 2hfbB1 LEU 49 HD13 0.30 -0.00 -0.04 -0.04 0.93 1.15 2hfbB1 LEU 49 HD23 0.10 0.00 0.02 -0.04 0.89 0.98 2hfbB1 LYS 50 H 0.20 0.23 -0.09 -0.55 8.42 8.21 2hfbB1 LYS 50 HA 0.91 -0.02 0.20 -0.75 4.32 4.66 2hfbB1 LYS 50 HB2 0.14 0.08 0.29 -0.04 1.87 2.33 2hfbB1 LYS 50 HB3 0.19 -0.04 0.09 -0.04 1.79 1.99 2hfbB1 LYS 50 HG2 0.06 0.10 0.15 -0.04 1.46 1.72 2hfbB1 LYS 50 HG3 0.04 -0.10 -0.00 -0.04 1.46 1.36 2hfbB1 LYS 50 HD2 0.04 0.01 0.07 -0.04 1.69 1.76 2hfbB1 LYS 50 HD3 -0.18 -0.09 0.03 -0.04 1.68 1.40 2hfbB1 LYS 50 HE2 0.11 0.03 0.03 -0.04 2.99 3.12 2hfbB1 LYS 50 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2hfbB1 THR 51 H 0.09 0.17 -0.77 -0.55 8.28 7.22 2hfbB1 THR 51 HA -0.02 0.19 1.16 -0.75 4.39 4.97 2hfbB1 THR 51 HB 0.03 -0.03 -0.05 -0.04 4.32 4.22 2hfbB1 THR 51 HG23 0.01 0.08 -0.04 -0.04 1.22 1.22 2hfbB1 ARG 52 H -0.11 0.47 0.02 -0.55 8.46 8.29 2hfbB1 ARG 52 HA -0.15 0.03 0.76 -0.75 4.34 4.22 2hfbB1 ARG 52 HB2 -0.30 -0.05 0.27 -0.04 1.90 1.79 2hfbB1 ARG 52 HB3 -0.25 0.14 0.16 -0.04 1.80 1.82 2hfbB1 ARG 52 HG2 -0.15 0.09 0.10 -0.04 1.67 1.66 2hfbB1 ARG 52 HG3 -0.41 -0.14 -0.08 -0.04 1.67 0.99 2hfbB1 ARG 52 HD2 -0.13 0.05 0.04 -0.04 3.22 3.13 2hfbB1 ARG 52 HD3 -0.11 -0.10 -0.06 -0.04 3.22 2.91 2hfbB1 VAL 53 H -0.46 0.33 -0.11 -0.55 8.24 7.45 2hfbB1 VAL 53 HA -0.37 0.12 -0.09 -0.75 4.13 3.03 2hfbB1 VAL 53 HB -1.62 0.02 -0.01 -0.04 2.12 0.47 2hfbB1 VAL 53 HG13 -0.74 -0.00 -0.04 -0.04 0.97 0.14 2hfbB1 VAL 53 HG23 -0.44 -0.00 -0.04 -0.04 0.95 0.42 2hfbB1 LEU 54 H -0.31 0.06 -0.40 -0.55 8.37 7.16 2hfbB1 LEU 54 HA -0.21 0.06 0.59 -0.75 4.35 4.04 2hfbB1 LEU 54 HB2 -0.10 -0.00 0.21 -0.04 1.64 1.71 2hfbB1 LEU 54 HB3 -0.08 -0.00 0.03 -0.04 1.64 1.54 2hfbB1 LEU 54 HG -0.05 -0.04 0.03 -0.04 1.64 1.54 2hfbB1 LEU 54 HD13 -0.10 0.02 0.03 -0.04 0.93 0.84 2hfbB1 LEU 54 HD23 0.03 0.04 0.04 -0.04 0.89 0.96 2hfbB1 ALA 55 H -0.12 0.42 -0.03 -0.55 8.40 8.12 2hfbB1 ALA 55 HA -0.08 -0.02 0.39 -0.75 4.34 3.87 2hfbB1 ALA 55 HB3 -0.08 0.00 0.16 -0.04 1.41 1.46 2hfbB1 GLY 56 H -0.17 0.24 -1.05 -0.55 8.43 6.91 2hfbB1 GLY 56 HA2 -0.14 0.04 0.26 -0.51 4.01 3.66 2hfbB1 GLY 56 HA3 -0.10 0.07 0.62 -0.51 4.01 4.09 2hfbB1 ASP 57 H -0.10 0.16 -0.50 -0.55 8.40 7.41 2hfbB1 ASP 57 HA -0.10 0.06 0.71 -0.75 4.63 4.56 2hfbB1 ASP 57 HB2 -0.07 -0.01 0.05 -0.04 2.71 2.63 2hfbB1 ASP 57 HB3 -0.09 -0.00 0.09 -0.04 2.70 2.66 2hfbB1 VAL 58 H -0.11 0.21 0.10 -0.55 8.24 7.89 2hfbB1 VAL 58 HA -0.19 0.10 0.58 -0.75 4.13 3.86 2hfbB1 VAL 58 HB -0.09 -0.06 -0.07 -0.04 2.12 1.86 2hfbB1 VAL 58 HG13 -0.04 0.05 -0.09 -0.04 0.97 0.85 2hfbB1 VAL 58 HG23 -0.21 0.03 -0.19 -0.04 0.95 0.54 2hfbB1 PRO 59 HA -0.07 0.06 0.52 -0.51 4.44 4.43 2hfbB1 PRO 59 HB2 -0.04 0.14 -0.04 -0.04 2.28 2.30 2hfbB1 PRO 59 HB3 -0.05 0.00 -0.05 -0.04 2.02 1.88 2hfbB1 PRO 59 HG2 -0.38 0.02 0.02 -0.04 2.03 1.64 2hfbB1 PRO 59 HG3 -0.40 0.02 -0.04 -0.04 2.03 1.58 2hfbB1 PRO 59 HD2 -0.09 0.09 0.06 -0.04 3.68 3.69 2hfbB1 PRO 59 HD3 -0.27 0.09 0.13 -0.04 3.65 3.56 2hfbB1 ASP 60 H -0.05 0.12 0.32 -0.55 8.40 8.24 2hfbB1 ASP 60 HA -0.03 0.01 0.57 -0.75 4.63 4.43 2hfbB1 ASP 60 HB2 -0.05 0.01 0.13 -0.04 2.71 2.77 2hfbB1 ASP 60 HB3 -0.03 -0.04 0.15 -0.04 2.70 2.74 2hfbB1 VAL 61 H -0.01 0.40 0.10 -0.55 8.24 8.18 2hfbB1 VAL 61 HA -0.00 0.20 0.95 -0.75 4.13 4.53 2hfbB1 VAL 61 HB 0.06 -0.11 0.07 -0.04 2.12 2.09 2hfbB1 VAL 61 HG13 -0.48 0.00 -0.18 -0.04 0.97 0.27 2hfbB1 VAL 61 HG23 0.18 0.00 -0.14 -0.04 0.95 0.95 2hfbB1 VAL 62 H -0.11 0.75 0.30 -0.55 8.24 8.64 2hfbB1 VAL 62 HA -0.05 0.11 1.26 -0.75 4.13 4.70 2hfbB1 VAL 62 HB 0.10 0.03 0.06 -0.04 2.12 2.27 2hfbB1 VAL 62 HG13 0.08 0.03 -0.40 -0.04 0.97 0.65 2hfbB1 VAL 62 HG23 0.12 -0.01 -0.16 -0.04 0.95 0.86 2hfbB1 ASN 63 H -0.13 0.31 0.19 -0.55 8.53 8.36 2hfbB1 ASN 63 HA 0.17 0.28 0.74 -0.75 4.76 5.21 2hfbB1 ASN 63 HB2 0.22 -0.03 0.16 -0.04 2.88 3.19 2hfbB1 ASN 63 HB3 -0.10 0.11 0.43 -0.04 2.79 3.19 2hfbB1 ASN 63 HD21 -0.05 0.09 0.02 -0.04 7.03 7.05 2hfbB1 ASN 63 HD22 0.22 0.50 0.20 -0.04 7.74 8.62 2hfbB1 ILE 64 H 0.04 0.45 0.40 -0.55 8.25 8.59 2hfbB1 ILE 64 HA -0.10 0.07 0.74 -0.75 4.18 4.13 2hfbB1 ILE 64 HB 0.07 -0.06 0.07 -0.04 1.89 1.93 2hfbB1 ILE 64 HG12 0.05 -0.01 -0.20 -0.04 1.49 1.29 2hfbB1 ILE 64 HG13 0.04 0.15 -0.83 -0.04 1.21 0.53 2hfbB1 ILE 64 HG23 0.11 0.04 -0.25 -0.04 0.93 0.79 2hfbB1 ILE 64 HD13 0.03 -0.05 -0.04 -0.04 0.88 0.77 2hfbB1 TYR 65 H -0.01 0.03 0.11 -0.55 8.29 7.87 2hfbB1 TYR 65 HA 0.05 0.29 0.51 -0.75 4.56 4.66 2hfbB1 TYR 65 HB2 -0.00 -0.10 0.12 -0.04 3.06 3.03 2hfbB1 TYR 65 HB3 0.04 -0.00 0.05 -0.04 2.98 3.02 2hfbB1 TYR 65 HD2 0.04 0.18 0.11 -0.04 7.15 7.43 2hfbB1 TYR 65 HE2 0.03 -0.07 0.00 -0.04 6.85 6.77 2hfbB1 PRO 66 HA 0.03 0.15 0.48 -0.51 4.44 4.58 2hfbB1 PRO 66 HB2 -0.30 0.12 0.00 -0.04 2.28 2.06 2hfbB1 PRO 66 HB3 -0.10 0.03 -0.06 -0.04 2.02 1.84 2hfbB1 PRO 66 HG2 -0.85 -0.03 0.02 -0.04 2.03 1.13 2hfbB1 PRO 66 HG3 -0.39 0.03 -0.02 -0.04 2.03 1.62 2hfbB1 PRO 66 HD2 0.11 0.12 0.24 -0.04 3.68 4.11 2hfbB1 PRO 66 HD3 0.07 0.25 0.17 -0.04 3.65 4.09 2hfbB1 GLN 67 H 0.11 0.10 -0.04 -0.55 8.47 8.09 2hfbB1 GLN 67 HA 0.19 0.26 0.71 -0.75 4.36 4.77 2hfbB1 GLN 67 HB2 0.13 0.02 0.12 -0.04 2.15 2.38 2hfbB1 GLN 67 HB3 0.37 -0.00 0.13 -0.04 2.02 2.48 2hfbB1 GLN 67 HG2 0.04 0.01 -0.37 -0.04 2.40 2.04 2hfbB1 GLN 67 HG3 0.23 -0.06 -0.09 -0.04 2.39 2.43 2hfbB1 GLN 67 HE21 0.06 0.11 -0.04 -0.04 6.97 7.06 2hfbB1 GLN 67 HE22 0.06 -0.06 -0.10 -0.04 7.69 7.56 2hfbB1 SER 68 H 0.06 0.14 -0.66 -0.55 8.46 7.46 2hfbB1 SER 68 HA -0.04 0.20 0.87 -0.75 4.49 4.77 2hfbB1 SER 68 HB2 -0.04 -0.08 0.02 -0.04 3.95 3.81 2hfbB1 SER 68 HB3 0.06 0.12 0.06 -0.04 3.93 4.13 2hfbB1 ILE 69 H -0.08 0.20 0.16 -0.55 8.25 7.98 2hfbB1 ILE 69 HA -0.08 0.14 0.18 -0.75 4.18 3.67 2hfbB1 ILE 69 HB -0.10 -0.05 0.05 -0.04 1.89 1.75 2hfbB1 ILE 69 HG12 -0.04 0.21 0.10 -0.04 1.49 1.73 2hfbB1 ILE 69 HG13 -0.07 0.09 0.15 -0.04 1.21 1.34 2hfbB1 ILE 69 HG23 -0.04 0.03 0.00 -0.04 0.93 0.88 2hfbB1 ILE 69 HD13 -0.07 -0.05 0.09 -0.04 0.88 0.81 2hfbB1 GLU 70 H -0.24 0.05 -0.20 -0.55 8.60 7.65 2hfbB1 GLU 70 HA -0.59 0.10 0.55 -0.75 4.29 3.58 2hfbB1 GLU 70 HB2 -0.69 0.00 0.03 -0.04 2.09 1.39 2hfbB1 GLU 70 HB3 -2.04 0.05 0.03 -0.04 1.99 -0.02 2hfbB1 GLU 70 HG2 -0.67 0.07 0.03 -0.04 2.34 1.73 2hfbB1 GLU 70 HG3 -0.43 0.01 0.04 -0.04 2.34 1.92 2hfbB1 LEU 71 H -0.14 0.20 -0.10 -0.55 8.37 7.79 2hfbB1 LEU 71 HA 0.23 -0.02 0.35 -0.75 4.35 4.15 2hfbB1 LEU 71 HB2 0.17 -0.05 -0.03 -0.04 1.64 1.69 2hfbB1 LEU 71 HB3 0.05 0.15 0.10 -0.04 1.64 1.90 2hfbB1 LEU 71 HG 0.19 -0.05 -0.23 -0.04 1.64 1.51 2hfbB1 LEU 71 HD13 0.13 -0.03 -0.18 -0.04 0.93 0.82 2hfbB1 LEU 71 HD23 0.10 0.01 -0.09 -0.04 0.89 0.87 2hfbB1 GLN 72 H -0.04 0.35 -0.30 -0.55 8.47 7.94 2hfbB1 GLN 72 HA 0.04 0.03 0.28 -0.75 4.36 3.94 2hfbB1 GLN 72 HB2 -0.05 0.06 0.12 -0.04 2.15 2.25 2hfbB1 GLN 72 HB3 -0.00 -0.03 -0.09 -0.04 2.02 1.86 2hfbB1 GLN 72 HG2 -0.01 0.00 -0.01 -0.04 2.40 2.34 2hfbB1 GLN 72 HG3 0.01 -0.01 0.00 -0.04 2.39 2.36 2hfbB1 GLN 72 HE21 -0.17 -0.01 -0.15 -0.04 6.97 6.60 2hfbB1 GLN 72 HE22 -0.28 0.12 0.02 -0.04 7.69 7.50 2hfbB1 GLU 73 H -0.09 0.25 -0.74 -0.55 8.60 7.46 2hfbB1 GLU 73 HA 0.00 0.08 0.47 -0.75 4.29 4.09 2hfbB1 GLU 73 HB2 -0.13 -0.02 0.25 -0.04 2.09 2.14 2hfbB1 GLU 73 HB3 0.04 -0.06 -0.00 -0.04 1.99 1.93 2hfbB1 GLU 73 HG2 -0.08 0.53 0.11 -0.04 2.34 2.87 2hfbB1 GLU 73 HG3 -0.03 -0.08 -0.02 -0.04 2.34 2.16 2hfbB1 TRP 74 H -0.05 0.78 0.24 -0.55 7.97 8.41 2hfbB1 TRP 74 HA -0.22 0.03 0.23 -0.75 4.62 3.91 2hfbB1 TRP 74 HB2 -0.39 0.04 -0.05 -0.04 3.23 2.78 2hfbB1 TRP 74 HB3 -0.64 -0.03 0.01 -0.04 3.23 2.53 2hfbB1 TRP 74 HD1 -0.11 -0.01 -0.03 -0.04 7.22 7.02 2hfbB1 TRP 74 HE1 -0.06 0.02 0.00 -0.04 10.20 10.11 2hfbB1 TRP 74 HE3 -0.04 0.02 -0.13 -0.04 7.59 7.39 2hfbB1 TRP 74 HZ2 -0.04 0.14 0.11 -0.04 7.44 7.60 2hfbB1 TRP 74 HZ3 0.02 -0.02 -0.17 -0.04 7.13 6.91 2hfbB1 TRP 74 HH2 -0.03 -0.12 -0.69 -0.04 7.19 6.30 2hfbB1 ALA 75 H -0.07 0.30 -0.55 -0.55 8.40 7.53 2hfbB1 ALA 75 HA -0.25 0.01 0.98 -0.75 4.34 4.32 2hfbB1 ALA 75 HB3 -0.72 0.05 -0.04 -0.04 1.41 0.67 2hfbB1 LYS 76 H -0.09 0.26 0.06 -0.55 8.42 8.11 2hfbB1 LYS 76 HA -0.03 0.01 0.61 -0.75 4.32 4.16 2hfbB1 LYS 76 HB2 0.01 -0.04 0.20 -0.04 1.87 2.01 2hfbB1 LYS 76 HB3 -0.01 0.16 0.51 -0.04 1.79 2.41 2hfbB1 LYS 76 HG2 0.01 -0.02 -0.11 -0.04 1.46 1.30 2hfbB1 LYS 76 HG3 0.02 -0.06 0.06 -0.04 1.46 1.43 2hfbB1 LYS 76 HD2 0.02 0.01 -0.06 -0.04 1.69 1.61 2hfbB1 LYS 76 HD3 0.03 -0.07 -0.02 -0.04 1.68 1.58 2hfbB1 LYS 76 HE2 0.05 0.07 0.04 -0.04 2.99 3.11 2hfbB1 LYS 76 HE3 0.05 -0.03 -0.00 -0.04 2.99 2.97 2hfbB1 ALA 77 H -0.06 0.28 -0.32 -0.55 8.40 7.75 2hfbB1 ALA 77 HA -0.03 0.18 0.75 -0.75 4.34 4.49 2hfbB1 ALA 77 HB3 -0.00 -0.03 -0.06 -0.04 1.41 1.27 2hfbB1 GLY 78 H -0.12 0.09 -0.24 -0.55 8.43 7.61 2hfbB1 GLY 78 HA2 -0.04 0.03 0.29 -0.51 4.01 3.78 2hfbB1 GLY 78 HA3 -0.07 0.19 0.75 -0.51 4.01 4.37 2hfbB1 VAL 79 H -0.23 0.41 0.07 -0.55 8.24 7.93 2hfbB1 VAL 79 HA -0.12 0.04 -0.00 -0.75 4.13 3.30 2hfbB1 VAL 79 HB -0.50 0.04 0.10 -0.04 2.12 1.72 2hfbB1 VAL 79 HG13 -0.24 -0.04 0.10 -0.04 0.97 0.76 2hfbB1 VAL 79 HG23 -0.26 0.02 0.02 -0.04 0.95 0.69 2hfbB1 PHE 80 H -0.06 0.22 -0.46 -0.55 8.34 7.49 2hfbB1 PHE 80 HA 0.07 0.19 1.24 -0.75 4.62 5.37 2hfbB1 PHE 80 HB2 0.03 -0.08 0.01 -0.04 3.15 3.07 2hfbB1 PHE 80 HB3 0.18 0.10 0.07 -0.04 3.06 3.38 2hfbB1 PHE 80 HD2 0.07 0.09 -0.16 -0.04 7.28 7.23 2hfbB1 PHE 80 HE2 0.12 -0.02 -0.16 -0.04 7.38 7.28 2hfbB1 PHE 80 HZ 0.33 -0.05 -0.15 -0.04 7.32 7.42 2hfbB1 GLU 81 H 0.27 0.30 0.06 -0.55 8.60 8.68 2hfbB1 GLU 81 HA 0.19 0.05 0.43 -0.75 4.29 4.20 2hfbB1 GLU 81 HB2 0.13 0.04 -0.02 -0.04 2.09 2.20 2hfbB1 GLU 81 HB3 0.17 -0.02 -0.01 -0.04 1.99 2.08 2hfbB1 GLU 81 HG2 0.10 -0.05 -0.28 -0.04 2.34 2.08 2hfbB1 GLU 81 HG3 0.09 -0.02 -0.05 -0.04 2.34 2.32 2hfbB1 ASP 82 H 0.13 0.13 0.15 -0.55 8.40 8.26 2hfbB1 ASP 82 HA -0.28 0.21 0.82 -0.75 4.63 4.63 2hfbB1 ASP 82 HB2 0.07 0.12 0.10 -0.04 2.71 2.96 2hfbB1 ASP 82 HB3 -0.01 -0.03 0.23 -0.04 2.70 2.84 2hfbB1 LEU 83 H -0.11 0.42 0.25 -0.55 8.37 8.40 2hfbB1 LEU 83 HA -0.09 0.08 0.59 -0.75 4.35 4.18 2hfbB1 LEU 83 HB2 -0.05 0.05 -0.15 -0.04 1.64 1.44 2hfbB1 LEU 83 HB3 -0.07 -0.10 0.02 -0.04 1.64 1.45 2hfbB1 LEU 83 HG 0.05 0.12 0.01 -0.04 1.64 1.78 2hfbB1 LEU 83 HD13 0.09 -0.03 -0.32 -0.04 0.93 0.62 2hfbB1 LEU 83 HD23 0.11 -0.03 -0.17 -0.04 0.89 0.77 2hfbB1 SER 84 H -0.18 0.10 -0.38 -0.55 8.46 7.46 2hfbB1 SER 84 HA -0.11 0.06 0.04 -0.75 4.49 3.73 2hfbB1 SER 84 HB2 -0.13 0.03 0.11 -0.04 3.95 3.92 2hfbB1 SER 84 HB3 -0.08 0.11 0.00 -0.04 3.93 3.92 2hfbB1 ASN 85 H -0.09 0.10 -0.28 -0.55 8.53 7.71 2hfbB1 ASN 85 HA -0.08 0.24 0.83 -0.75 4.76 5.00 2hfbB1 ASN 85 HB2 -0.06 -0.02 0.09 -0.04 2.88 2.85 2hfbB1 ASN 85 HB3 -0.05 -0.01 0.16 -0.04 2.79 2.84 2hfbB1 ASN 85 HD21 -0.03 -0.00 -0.04 -0.04 7.03 6.91 2hfbB1 ASN 85 HD22 -0.04 0.02 0.02 -0.04 7.74 7.70 2hfbB1 LYS 86 H -0.16 0.57 -0.16 -0.55 8.42 8.11 2hfbB1 LYS 86 HA -0.23 0.10 0.88 -0.75 4.32 4.31 2hfbB1 LYS 86 HB2 -0.39 0.20 0.15 -0.04 1.87 1.80 2hfbB1 LYS 86 HB3 -0.99 -0.16 0.04 -0.04 1.79 0.64 2hfbB1 LYS 86 HG2 -0.17 0.01 -0.17 -0.04 1.46 1.09 2hfbB1 LYS 86 HG3 -0.21 -0.03 0.01 -0.04 1.46 1.18 2hfbB1 LYS 86 HD2 -0.32 -0.02 -0.01 -0.04 1.69 1.29 2hfbB1 LYS 86 HD3 -0.28 -0.05 0.06 -0.04 1.68 1.37 2hfbB1 LYS 86 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2hfbB1 LYS 86 HE3 -0.05 0.04 -0.05 -0.04 2.99 2.90 2hfbB1 ASP 87 H -0.18 0.19 0.12 -0.55 8.40 7.98 2hfbB1 ASP 87 HA -0.07 0.11 0.50 -0.75 4.63 4.43 2hfbB1 ASP 87 HB2 0.01 0.06 -0.01 -0.04 2.71 2.73 2hfbB1 ASP 87 HB3 -0.03 0.04 0.12 -0.04 2.70 2.80 2hfbB1 TYR 88 H -0.30 0.08 -0.11 -0.55 8.29 7.42 2hfbB1 TYR 88 HA -0.05 0.13 0.08 -0.75 4.56 3.97 2hfbB1 TYR 88 HB2 -0.04 0.16 0.05 -0.04 3.06 3.19 2hfbB1 TYR 88 HB3 -0.01 -0.01 0.02 -0.04 2.98 2.94 2hfbB1 TYR 88 HD2 -0.02 0.04 -0.25 -0.04 7.15 6.88 2hfbB1 TYR 88 HE2 0.03 0.00 -0.10 -0.04 6.85 6.74 2hfbB1 LEU 89 H -0.25 0.08 -0.72 -0.55 8.37 6.93 2hfbB1 LEU 89 HA -0.01 0.07 0.52 -0.75 4.35 4.18 2hfbB1 LEU 89 HB2 -0.17 -0.08 0.03 -0.04 1.64 1.39 2hfbB1 LEU 89 HB3 -0.11 0.22 0.01 -0.04 1.64 1.72 2hfbB1 LEU 89 HG -0.06 -0.01 -0.10 -0.04 1.64 1.43 2hfbB1 LEU 89 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2hfbB1 LEU 89 HD23 -0.08 0.07 -0.15 -0.04 0.89 0.68 2hfbB1 LYS 90 H -0.05 0.50 -0.13 -0.55 8.42 8.19 2hfbB1 LYS 90 HA -0.04 0.07 0.43 -0.75 4.32 4.02 2hfbB1 LYS 90 HB2 -0.03 0.06 -0.02 -0.04 1.87 1.84 2hfbB1 LYS 90 HB3 -0.03 -0.06 0.10 -0.04 1.79 1.75 2hfbB1 LYS 90 HG2 -0.05 0.06 0.11 -0.04 1.46 1.53 2hfbB1 LYS 90 HG3 -0.04 -0.05 0.10 -0.04 1.46 1.43 2hfbB1 LYS 90 HD2 -0.03 -0.05 0.04 -0.04 1.69 1.61 2hfbB1 LYS 90 HD3 -0.03 0.01 0.05 -0.04 1.68 1.67 2hfbB1 LYS 90 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 2hfbB1 LYS 90 HE3 -0.04 0.02 0.01 -0.04 2.99 2.94 2hfbB1 ARG 91 H -0.03 0.35 -0.89 -0.55 8.46 7.34 2hfbB1 ARG 91 HA -0.06 0.03 0.54 -0.75 4.34 4.11 2hfbB1 ARG 91 HB2 -0.05 0.23 0.08 -0.04 1.90 2.12 2hfbB1 ARG 91 HB3 -0.08 -0.02 0.19 -0.04 1.80 1.86 2hfbB1 ARG 91 HG2 -0.03 -0.05 -0.03 -0.04 1.67 1.52 2hfbB1 ARG 91 HG3 0.01 -0.10 -0.10 -0.04 1.67 1.44 2hfbB1 ARG 91 HD2 0.04 0.01 0.01 -0.04 3.22 3.23 2hfbB1 ARG 91 HD3 -0.04 0.23 -0.06 -0.04 3.22 3.31 2hfbB1 VAL 92 H -0.07 0.30 -0.60 -0.55 8.24 7.32 2hfbB1 VAL 92 HA -0.18 0.14 0.62 -0.75 4.13 3.96 2hfbB1 VAL 92 HB -0.07 0.10 0.13 -0.04 2.12 2.24 2hfbB1 VAL 92 HG13 -0.05 -0.03 -0.11 -0.04 0.97 0.74 2hfbB1 VAL 92 HG23 -0.18 -0.01 -0.12 -0.04 0.95 0.60 2hfbB1 LYS 93 H -0.21 0.64 0.21 -0.55 8.42 8.51 2hfbB1 LYS 93 HA -0.07 0.06 0.28 -0.75 4.32 3.83 2hfbB1 LYS 93 HB2 -0.22 0.41 0.21 -0.04 1.87 2.23 2hfbB1 LYS 93 HB3 -0.14 -0.07 -0.07 -0.04 1.79 1.47 2hfbB1 LYS 93 HG2 -0.05 -0.08 -0.00 -0.04 1.46 1.29 2hfbB1 LYS 93 HG3 -0.07 -0.03 0.03 -0.04 1.46 1.34 2hfbB1 LYS 93 HD2 -0.06 -0.08 -0.01 -0.04 1.69 1.49 2hfbB1 LYS 93 HD3 -0.12 0.06 -0.11 -0.04 1.68 1.47 2hfbB1 LYS 93 HE2 -0.24 -0.02 0.02 -0.04 2.99 2.71 2hfbB1 LYS 93 HE3 -0.04 -0.04 -0.04 -0.04 2.99 2.83 2hfbB1 ASN 94 H -0.02 0.09 0.16 -0.55 8.53 8.22 2hfbB1 ASN 94 HA 0.01 0.01 0.39 -0.75 4.76 4.41 2hfbB1 ASN 94 HB2 0.09 0.05 0.33 -0.04 2.88 3.31 2hfbB1 ASN 94 HB3 0.05 -0.04 0.17 -0.04 2.79 2.93 2hfbB1 ASN 94 HD21 0.07 0.02 -0.14 -0.04 7.03 6.94 2hfbB1 ASN 94 HD22 0.12 0.23 -0.11 -0.04 7.74 7.94 2hfbB1 GLY 95 H 0.08 0.21 0.15 -0.55 8.43 8.31 2hfbB1 GLY 95 HA2 0.01 0.30 0.98 -0.51 4.01 4.79 2hfbB1 GLY 95 HA3 0.02 -0.02 0.32 -0.51 4.01 3.81 2hfbB1 TYR 96 H 0.13 0.49 -0.33 -0.55 8.29 8.03 2hfbB1 TYR 96 HA 0.05 0.00 -0.00 -0.75 4.56 3.85 2hfbB1 TYR 96 HB2 -0.01 0.21 0.13 -0.04 3.06 3.35 2hfbB1 TYR 96 HB3 -0.05 -0.02 0.06 -0.04 2.98 2.92 2hfbB1 TYR 96 HD2 0.11 0.07 -0.07 -0.04 7.15 7.23 2hfbB1 TYR 96 HE2 0.05 0.01 -0.11 -0.04 6.85 6.76 2hfbB1 ALA 97 H 0.09 0.16 -0.10 -0.55 8.40 8.00 2hfbB1 ALA 97 HA 0.10 0.02 0.34 -0.75 4.34 4.05 2hfbB1 ALA 97 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 2hfbB1 GLU 98 H -0.00 0.13 -0.26 -0.55 8.60 7.92 2hfbB1 GLU 98 HA -0.01 -0.06 0.33 -0.75 4.29 3.80 2hfbB1 GLU 98 HB2 -0.02 0.49 0.19 -0.04 2.09 2.70 2hfbB1 GLU 98 HB3 -0.04 -0.07 -0.05 -0.04 1.99 1.80 2hfbB1 GLU 98 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 2hfbB1 GLU 98 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 2hfbB1 LYS 99 H -0.17 0.49 -0.21 -0.55 8.42 7.98 2hfbB1 LYS 99 HA -0.22 -0.03 0.36 -0.75 4.32 3.67 2hfbB1 LYS 99 HB2 -0.96 -0.01 0.01 -0.04 1.87 0.87 2hfbB1 LYS 99 HB3 -0.43 -0.11 0.15 -0.04 1.79 1.36 2hfbB1 LYS 99 HG2 -0.22 0.15 0.02 -0.04 1.46 1.37 2hfbB1 LYS 99 HG3 -0.49 -0.04 0.00 -0.04 1.46 0.89 2hfbB1 LYS 99 HD2 -0.12 -0.04 -0.02 -0.04 1.69 1.47 2hfbB1 LYS 99 HD3 -0.05 -0.05 -0.10 -0.04 1.68 1.44 2hfbB1 LYS 99 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.82 2hfbB1 LYS 99 HE3 -0.01 0.08 -0.08 -0.04 2.99 2.94 2hfbB1 TYR 100 H 0.00 0.55 -0.56 -0.55 8.29 7.73 2hfbB1 TYR 100 HA -0.03 0.13 0.75 -0.75 4.56 4.66 2hfbB1 TYR 100 HB2 -0.02 0.06 0.10 -0.04 3.06 3.16 2hfbB1 TYR 100 HB3 0.01 0.02 0.12 -0.04 2.98 3.09 2hfbB1 TYR 100 HD2 -0.11 0.20 -0.19 -0.04 7.15 7.01 2hfbB1 TYR 100 HE2 -0.45 -0.04 -0.06 -0.04 6.85 6.25 2hfbB1 ALA 101 H 0.02 0.27 0.03 -0.55 8.40 8.17 2hfbB1 ALA 101 HA 0.10 0.11 0.57 -0.75 4.34 4.36 2hfbB1 ALA 101 HB3 0.03 -0.04 0.04 -0.04 1.41 1.41 2hfbB1 VAL 102 H 0.18 0.62 0.19 -0.55 8.24 8.67 2hfbB1 VAL 102 HA 0.14 0.16 0.70 -0.75 4.13 4.38 2hfbB1 VAL 102 HB 0.36 -0.03 0.10 -0.04 2.12 2.51 2hfbB1 VAL 102 HG13 0.08 0.01 0.00 -0.04 0.97 1.02 2hfbB1 VAL 102 HG23 0.37 0.05 -0.00 -0.04 0.95 1.33 2hfbB1 ASN 103 H 0.10 0.24 0.21 -0.55 8.53 8.53 2hfbB1 ASN 103 HA 0.07 0.05 0.33 -0.75 4.76 4.45 2hfbB1 ASN 103 HB2 0.12 0.17 0.40 -0.04 2.88 3.53 2hfbB1 ASN 103 HB3 0.07 -0.02 0.25 -0.04 2.79 3.05 2hfbB1 ASN 103 HD21 0.06 0.02 0.05 -0.04 7.03 7.12 2hfbB1 ASN 103 HD22 0.06 -0.02 0.11 -0.04 7.74 7.86 2hfbB1 GLU 104 H 0.07 0.17 -0.33 -0.55 8.60 7.97 2hfbB1 GLU 104 HA 0.03 0.04 0.16 -0.75 4.29 3.77 2hfbB1 GLU 104 HB2 0.03 0.15 -0.17 -0.04 2.09 2.05 2hfbB1 GLU 104 HB3 0.01 -0.02 0.10 -0.04 1.99 2.05 2hfbB1 GLU 104 HG2 0.03 0.03 -0.03 -0.04 2.34 2.32 2hfbB1 GLU 104 HG3 0.03 -0.03 -0.21 -0.04 2.34 2.09 2hfbB1 LYS 105 H 0.08 0.28 -0.91 -0.55 8.42 7.31 2hfbB1 LYS 105 HA -0.07 0.14 0.78 -0.75 4.32 4.41 2hfbB1 LYS 105 HB2 0.08 0.23 0.01 -0.04 1.87 2.16 2hfbB1 LYS 105 HB3 -0.42 -0.12 0.03 -0.04 1.79 1.23 2hfbB1 LYS 105 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 2hfbB1 LYS 105 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.37 2hfbB1 LYS 105 HD2 0.05 0.11 -0.05 -0.04 1.69 1.75 2hfbB1 LYS 105 HD3 0.13 0.12 0.04 -0.04 1.68 1.93 2hfbB1 LYS 105 HE2 0.09 0.01 0.03 -0.04 2.99 3.09 2hfbB1 LYS 105 HE3 0.04 -0.07 0.01 -0.04 2.99 2.93 2hfbB1 VAL 106 H -0.26 0.08 0.09 -0.55 8.24 7.60 2hfbB1 VAL 106 HA -0.03 0.24 1.06 -0.75 4.13 4.65 2hfbB1 VAL 106 HB -0.08 -0.03 -0.06 -0.04 2.12 1.91 2hfbB1 VAL 106 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.62 2hfbB1 VAL 106 HG23 0.00 0.03 -0.31 -0.04 0.95 0.63 2hfbB1 TYR 107 H 0.15 0.27 0.16 -0.55 8.29 8.32 2hfbB1 TYR 107 HA 0.08 0.12 0.81 -0.75 4.56 4.81 2hfbB1 TYR 107 HB2 0.14 0.08 0.03 -0.04 3.06 3.26 2hfbB1 TYR 107 HB3 0.21 -0.01 0.05 -0.04 2.98 3.19 2hfbB1 TYR 107 HD2 0.14 0.15 -0.14 -0.04 7.15 7.26 2hfbB1 TYR 107 HE2 0.09 0.14 -0.12 -0.04 6.85 6.91 2hfbB1 ASN 108 H 0.09 0.11 0.03 -0.55 8.53 8.21 2hfbB1 ASN 108 HA 0.06 0.31 0.98 -0.75 4.76 5.35 2hfbB1 ASN 108 HB2 0.06 0.00 -0.30 -0.04 2.88 2.60 2hfbB1 ASN 108 HB3 0.04 0.03 -0.06 -0.04 2.79 2.76 2hfbB1 ASN 108 HD21 0.02 -0.07 -0.36 -0.04 7.03 6.58 2hfbB1 ASN 108 HD22 -0.08 0.01 -0.38 -0.04 7.74 7.25 2hfbB1 VAL 109 H 0.08 0.68 0.28 -0.55 8.24 8.73 2hfbB1 VAL 109 HA -0.10 0.20 0.70 -0.75 4.13 4.17 2hfbB1 VAL 109 HB -0.21 -0.06 0.19 -0.04 2.12 2.00 2hfbB1 VAL 109 HG13 -0.71 0.02 -0.19 -0.04 0.97 0.05 2hfbB1 VAL 109 HG23 0.07 0.02 -0.09 -0.04 0.95 0.91 2hfbB1 PRO 110 HA 0.03 0.09 0.76 -0.51 4.44 4.81 2hfbB1 PRO 110 HB2 0.27 0.01 0.03 -0.04 2.28 2.54 2hfbB1 PRO 110 HB3 0.05 -0.06 0.01 -0.04 2.02 1.97 2hfbB1 PRO 110 HG2 0.24 0.01 -0.09 -0.04 2.03 2.16 2hfbB1 PRO 110 HG3 -0.10 0.07 -0.06 -0.04 2.03 1.90 2hfbB1 PRO 110 HD2 -0.04 0.07 0.12 -0.04 3.68 3.80 2hfbB1 PRO 110 HD3 -0.02 0.41 0.26 -0.04 3.65 4.26 2hfbB1 PHE 111 H 0.13 0.36 0.29 -0.55 8.34 8.57 2hfbB1 PHE 111 HA -0.21 0.05 0.35 -0.75 4.62 4.05 2hfbB1 PHE 111 HB2 -0.40 0.07 0.03 -0.04 3.15 2.81 2hfbB1 PHE 111 HB3 -0.38 -0.03 -0.06 -0.04 3.06 2.56 2hfbB1 PHE 111 HD2 -0.49 0.03 -0.02 -0.04 7.28 6.75 2hfbB1 PHE 111 HE2 -0.52 0.12 -0.01 -0.04 7.38 6.93 2hfbB1 PHE 111 HZ -0.54 0.03 -0.07 -0.04 7.32 6.70 2hfbB1 THR 112 H 0.14 0.42 -0.03 -0.55 8.28 8.26 2hfbB1 THR 112 HA 0.20 0.23 0.97 -0.75 4.39 5.03 2hfbB1 THR 112 HB 0.28 0.20 -0.15 -0.04 4.32 4.62 2hfbB1 THR 112 HG23 0.22 -0.01 -0.34 -0.04 1.22 1.06 2hfbB1 ALA 113 H 0.34 0.80 0.23 -0.55 8.40 9.22 2hfbB1 ALA 113 HA 0.28 0.01 0.93 -0.75 4.34 4.81 2hfbB1 ALA 113 HB3 0.08 0.02 -0.15 -0.04 1.41 1.33 2hfbB1 ASN 114 H 0.31 0.41 0.27 -0.55 8.53 8.97 2hfbB1 ASN 114 HA 0.22 0.22 0.89 -0.75 4.76 5.34 2hfbB1 ASN 114 HB2 0.59 -0.16 0.21 -0.04 2.88 3.48 2hfbB1 ASN 114 HB3 0.49 0.00 0.08 -0.04 2.79 3.32 2hfbB1 ASN 114 HD21 0.44 -0.01 -0.07 -0.04 7.03 7.35 2hfbB1 ASN 114 HD22 0.41 -0.02 -0.02 -0.04 7.74 8.06 2hfbB1 ALA 115 H 0.05 0.04 0.31 -0.55 8.40 8.25 2hfbB1 ALA 115 HA -0.20 0.46 0.66 -0.75 4.34 4.51 2hfbB1 ALA 115 HB3 -0.27 0.05 -0.20 -0.04 1.41 0.95 2hfbB1 TYR 116 H -0.12 0.22 0.20 -0.55 8.29 8.05 2hfbB1 TYR 116 HA -0.20 0.09 0.60 -0.75 4.56 4.30 2hfbB1 TYR 116 HB2 -0.03 -0.06 -0.03 -0.04 3.06 2.90 2hfbB1 TYR 116 HB3 -0.10 0.02 0.06 -0.04 2.98 2.92 2hfbB1 TYR 116 HD2 0.15 0.03 -0.12 -0.04 7.15 7.17 2hfbB1 TYR 116 HE2 0.20 0.14 0.02 -0.04 6.85 7.18 2hfbB1 GLY 117 H -0.75 0.20 0.19 -0.55 8.43 7.52 2hfbB1 GLY 117 HA2 -0.04 0.14 0.18 -0.51 4.01 3.79 2hfbB1 GLY 117 HA3 -0.25 0.13 0.56 -0.51 4.01 3.94 2hfbB1 ILE 118 H -0.35 1.03 0.37 -0.55 8.25 8.75 2hfbB1 ILE 118 HA -0.22 0.18 1.20 -0.75 4.18 4.59 2hfbB1 ILE 118 HB -0.95 -0.02 0.12 -0.04 1.89 1.00 2hfbB1 ILE 118 HG12 0.52 -0.01 -0.06 -0.04 1.49 1.90 2hfbB1 ILE 118 HG13 0.12 0.01 0.03 -0.04 1.21 1.32 2hfbB1 ILE 118 HG23 -0.34 0.02 -0.17 -0.04 0.93 0.41 2hfbB1 ILE 118 HD13 0.17 -0.06 -0.24 -0.04 0.88 0.71 2hfbB1 TYR 119 H -0.12 0.54 0.32 -0.55 8.29 8.48 2hfbB1 TYR 119 HA -0.27 0.17 0.93 -0.75 4.56 4.63 2hfbB1 TYR 119 HB2 -0.59 0.18 0.17 -0.04 3.06 2.78 2hfbB1 TYR 119 HB3 -0.70 -0.07 -0.02 -0.04 2.98 2.15 2hfbB1 TYR 119 HD2 -0.26 0.03 -0.06 -0.04 7.15 6.83 2hfbB1 TYR 119 HE2 -0.28 0.03 -0.25 -0.04 6.85 6.31 2hfbB1 TYR 120 H -0.04 0.95 0.39 -0.55 8.29 9.03 2hfbB1 TYR 120 HA 0.42 0.21 0.63 -0.75 4.56 5.07 2hfbB1 TYR 120 HB2 -0.23 0.09 0.01 -0.04 3.06 2.89 2hfbB1 TYR 120 HB3 -0.20 0.05 -0.41 -0.04 2.98 2.38 2hfbB1 TYR 120 HD2 -0.15 0.05 -0.75 -0.04 7.15 6.26 2hfbB1 TYR 120 HE2 0.03 0.01 -0.24 -0.04 6.85 6.60 2hfbB1 ASN 121 H 0.49 0.38 0.11 -0.55 8.53 8.96 2hfbB1 ASN 121 HA -0.04 0.09 0.51 -0.75 4.76 4.56 2hfbB1 ASN 121 HB2 -0.27 0.14 0.15 -0.04 2.88 2.86 2hfbB1 ASN 121 HB3 0.01 -0.09 0.19 -0.04 2.79 2.86 2hfbB1 ASN 121 HD21 -1.69 0.07 -0.08 -0.04 7.03 5.30 2hfbB1 ASN 121 HD22 -1.02 0.14 -0.02 -0.04 7.74 6.80 2hfbB1 LYS 122 H 0.25 0.60 0.36 -0.55 8.42 9.08 2hfbB1 LYS 122 HA 0.45 0.08 0.27 -0.75 4.32 4.38 2hfbB1 LYS 122 HB2 0.09 0.23 -0.13 -0.04 1.87 2.01 2hfbB1 LYS 122 HB3 0.14 -0.13 -0.02 -0.04 1.79 1.75 2hfbB1 LYS 122 HG2 0.17 -0.07 0.03 -0.04 1.46 1.56 2hfbB1 LYS 122 HG3 0.20 0.01 -0.07 -0.04 1.46 1.57 2hfbB1 LYS 122 HD2 0.00 0.10 -0.22 -0.04 1.69 1.54 2hfbB1 LYS 122 HD3 0.05 -0.09 -0.04 -0.04 1.68 1.56 2hfbB1 LYS 122 HE2 0.06 -0.07 0.01 -0.04 2.99 2.94 2hfbB1 LYS 122 HE3 -0.07 -0.06 0.00 -0.04 2.99 2.82 2hfbB1 ASP 123 H 0.08 0.09 -0.28 -0.55 8.40 7.74 2hfbB1 ASP 123 HA 0.10 0.23 0.91 -0.75 4.63 5.11 2hfbB1 ASP 123 HB2 0.09 0.04 0.12 -0.04 2.71 2.93 2hfbB1 ASP 123 HB3 0.05 0.05 0.06 -0.04 2.70 2.82 2hfbB1 LYS 124 H 0.00 0.16 -0.05 -0.55 8.42 7.98 2hfbB1 LYS 124 HA -0.02 0.09 0.79 -0.75 4.32 4.43 2hfbB1 LYS 124 HB2 -0.07 0.06 0.07 -0.04 1.87 1.90 2hfbB1 LYS 124 HB3 -0.09 0.05 0.09 -0.04 1.79 1.80 2hfbB1 LYS 124 HG2 -0.13 -0.06 -0.04 -0.04 1.46 1.19 2hfbB1 LYS 124 HG3 -0.13 0.12 0.01 -0.04 1.46 1.42 2hfbB1 LYS 124 HD2 -0.07 0.04 0.05 -0.04 1.69 1.67 2hfbB1 LYS 124 HD3 -0.05 -0.06 0.05 -0.04 1.68 1.58 2hfbB1 LYS 124 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 2hfbB1 LYS 124 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.90 2hfbB1 PHE 125 H 0.31 0.31 -0.19 -0.55 8.34 8.21 2hfbB1 PHE 125 HA -0.05 0.15 0.60 -0.75 4.62 4.57 2hfbB1 PHE 125 HB2 0.04 0.09 0.01 -0.04 3.15 3.24 2hfbB1 PHE 125 HB3 -0.12 0.09 -0.00 -0.04 3.06 2.99 2hfbB1 PHE 125 HD2 -0.08 0.18 -0.05 -0.04 7.28 7.29 2hfbB1 PHE 125 HE2 -0.02 0.20 -0.08 -0.04 7.38 7.43 2hfbB1 PHE 125 HZ 0.10 0.05 -0.07 -0.04 7.32 7.35 2hfbB1 GLU 126 H 0.11 0.07 -0.54 -0.55 8.60 7.70 2hfbB1 GLU 126 HA 0.06 0.16 0.66 -0.75 4.29 4.41 2hfbB1 GLU 126 HB2 0.08 0.09 0.17 -0.04 2.09 2.38 2hfbB1 GLU 126 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.97 2hfbB1 GLU 126 HG2 0.08 0.03 0.00 -0.04 2.34 2.42 2hfbB1 GLU 126 HG3 0.06 -0.01 0.06 -0.04 2.34 2.41 2hfbB1 GLU 127 H 0.01 0.25 0.00 -0.55 8.60 8.32 2hfbB1 GLU 127 HA -0.00 0.13 0.65 -0.75 4.29 4.31 2hfbB1 GLU 127 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 2hfbB1 GLU 127 HB3 0.00 0.02 0.14 -0.04 1.99 2.10 2hfbB1 GLU 127 HG2 -0.03 -0.14 0.18 -0.04 2.34 2.32 2hfbB1 GLU 127 HG3 -0.03 0.05 -0.09 -0.04 2.34 2.23 2hfbB1 LEU 128 H -0.05 0.23 -0.10 -0.55 8.37 7.91 2hfbB1 LEU 128 HA -0.06 0.11 0.61 -0.75 4.35 4.26 2hfbB1 LEU 128 HB2 -0.16 0.19 0.06 -0.04 1.64 1.69 2hfbB1 LEU 128 HB3 -0.11 0.01 0.12 -0.04 1.64 1.61 2hfbB1 LEU 128 HG -0.07 -0.09 0.08 -0.04 1.64 1.52 2hfbB1 LEU 128 HD13 -0.10 0.01 0.02 -0.04 0.93 0.82 2hfbB1 LEU 128 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 2hfbB1 GLY 129 H -0.03 -0.15 -1.22 -0.55 8.43 6.48 2hfbB1 GLY 129 HA2 -0.01 0.15 0.17 -0.51 4.01 3.81 2hfbB1 GLY 129 HA3 -0.03 -0.05 -0.01 -0.51 4.01 3.41 2hfbB1 LEU 130 H -0.01 0.53 0.16 -0.55 8.37 8.51 2hfbB1 LEU 130 HA -0.06 0.15 1.02 -0.75 4.35 4.70 2hfbB1 LEU 130 HB2 -0.49 -0.06 0.01 -0.04 1.64 1.06 2hfbB1 LEU 130 HB3 -0.12 -0.00 -0.05 -0.04 1.64 1.42 2hfbB1 LEU 130 HG -0.28 0.10 -0.38 -0.04 1.64 1.05 2hfbB1 LEU 130 HD13 -0.56 -0.01 -0.09 -0.04 0.93 0.23 2hfbB1 LEU 130 HD23 -0.12 0.02 -0.05 -0.04 0.89 0.69 2hfbB1 LYS 131 H -0.04 0.16 0.10 -0.55 8.42 8.08 2hfbB1 LYS 131 HA -0.06 0.09 0.60 -0.75 4.32 4.19 2hfbB1 LYS 131 HB2 -0.05 -0.02 0.09 -0.04 1.87 1.85 2hfbB1 LYS 131 HB3 -0.08 0.04 -0.07 -0.04 1.79 1.64 2hfbB1 LYS 131 HG2 -0.04 -0.05 -0.03 -0.04 1.46 1.30 2hfbB1 LYS 131 HG3 -0.05 0.01 -0.00 -0.04 1.46 1.37 2hfbB1 LYS 131 HD2 -0.02 0.07 -0.27 -0.04 1.69 1.43 2hfbB1 LYS 131 HD3 -0.03 0.03 -0.13 -0.04 1.68 1.51 2hfbB1 LYS 131 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 2hfbB1 LYS 131 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.84 2hfbB1 VAL 132 H -0.22 0.14 0.12 -0.55 8.24 7.72 2hfbB1 VAL 132 HA -0.83 0.10 0.39 -0.75 4.13 3.04 2hfbB1 VAL 132 HB -0.20 -0.08 0.07 -0.04 2.12 1.87 2hfbB1 VAL 132 HG13 -0.36 0.02 -0.06 -0.04 0.97 0.53 2hfbB1 VAL 132 HG23 -0.21 0.01 0.07 -0.04 0.95 0.78 2hfbB1 PRO 133 HA -0.16 0.03 0.45 -0.51 4.44 4.26 2hfbB1 PRO 133 HB2 -0.08 -0.11 -0.32 -0.04 2.28 1.73 2hfbB1 PRO 133 HB3 -0.13 0.26 -0.19 -0.04 2.02 1.93 2hfbB1 PRO 133 HG2 -0.73 0.03 0.03 -0.04 2.03 1.32 2hfbB1 PRO 133 HG3 -0.56 0.06 0.04 -0.04 2.03 1.53 2hfbB1 PRO 133 HD2 -1.46 0.07 0.14 -0.04 3.68 2.39 2hfbB1 PRO 133 HD3 -1.04 0.14 0.15 -0.04 3.65 2.86 2hfbB1 GLU 134 H -0.07 0.06 0.16 -0.55 8.60 8.20 2hfbB1 GLU 134 HA -0.07 0.17 0.34 -0.75 4.29 3.98 2hfbB1 GLU 134 HB2 -0.05 -0.04 0.07 -0.04 2.09 2.03 2hfbB1 GLU 134 HB3 -0.06 -0.11 0.11 -0.04 1.99 1.89 2hfbB1 GLU 134 HG2 -0.08 0.17 0.05 -0.04 2.34 2.43 2hfbB1 GLU 134 HG3 -0.06 -0.03 0.04 -0.04 2.34 2.25 2hfbB1 THR 135 H 0.01 -0.01 -0.06 -0.55 8.28 7.67 2hfbB1 THR 135 HA -0.08 0.47 0.61 -0.75 4.39 4.64 2hfbB1 THR 135 HB -0.11 0.13 0.04 -0.04 4.32 4.34 2hfbB1 THR 135 HG23 -0.10 -0.02 -0.34 -0.04 1.22 0.72 2hfbB1 TRP 136 H -0.05 0.42 -0.10 -0.55 7.97 7.70 2hfbB1 TRP 136 HA 0.12 0.20 0.36 -0.75 4.62 4.55 2hfbB1 TRP 136 HB2 0.03 -0.05 0.04 -0.04 3.23 3.21 2hfbB1 TRP 136 HB3 0.03 0.04 -0.08 -0.04 3.23 3.19 2hfbB1 TRP 136 HD1 0.05 0.19 -0.18 -0.04 7.22 7.24 2hfbB1 TRP 136 HE1 0.00 0.06 0.02 -0.04 10.20 10.24 2hfbB1 TRP 136 HE3 0.00 -0.02 -0.01 -0.04 7.59 7.52 2hfbB1 TRP 136 HZ2 -0.01 0.07 -0.63 -0.04 7.44 6.83 2hfbB1 TRP 136 HZ3 -0.01 0.01 0.01 -0.04 7.13 7.09 2hfbB1 TRP 136 HH2 -0.02 0.02 0.03 -0.04 7.19 7.17 2hfbB1 ASP 137 H 0.20 0.11 -0.26 -0.55 8.40 7.90 2hfbB1 ASP 137 HA 0.18 0.17 0.39 -0.75 4.63 4.61 2hfbB1 ASP 137 HB2 0.10 0.02 -0.01 -0.04 2.71 2.78 2hfbB1 ASP 137 HB3 0.11 0.05 0.07 -0.04 2.70 2.89 2hfbB1 GLU 138 H 0.13 0.13 -0.25 -0.55 8.60 8.05 2hfbB1 GLU 138 HA 0.06 0.21 0.81 -0.75 4.29 4.62 2hfbB1 GLU 138 HB2 0.02 -0.19 0.09 -0.04 2.09 1.98 2hfbB1 GLU 138 HB3 -0.01 0.08 0.05 -0.04 1.99 2.07 2hfbB1 GLU 138 HG2 0.00 0.08 0.10 -0.04 2.34 2.48 2hfbB1 GLU 138 HG3 0.00 -0.00 0.00 -0.04 2.34 2.30 2hfbB1 PHE 139 H 0.30 0.18 -0.33 -0.55 8.34 7.93 2hfbB1 PHE 139 HA 0.07 0.17 0.70 -0.75 4.62 4.81 2hfbB1 PHE 139 HB2 0.14 0.12 0.02 -0.04 3.15 3.39 2hfbB1 PHE 139 HB3 0.17 0.23 -0.01 -0.04 3.06 3.41 2hfbB1 PHE 139 HD2 0.19 -0.06 0.07 -0.04 7.28 7.44 2hfbB1 PHE 139 HE2 0.28 0.02 -0.07 -0.04 7.38 7.57 2hfbB1 PHE 139 HZ 0.59 0.02 -0.08 -0.04 7.32 7.81 2hfbB1 GLU 140 H 0.23 0.15 0.11 -0.55 8.60 8.54 2hfbB1 GLU 140 HA 0.06 0.18 0.62 -0.75 4.29 4.40 2hfbB1 GLU 140 HB2 0.12 0.14 0.13 -0.04 2.09 2.44 2hfbB1 GLU 140 HB3 0.10 0.00 0.04 -0.04 1.99 2.08 2hfbB1 GLU 140 HG2 0.04 -0.03 -0.09 -0.04 2.34 2.22 2hfbB1 GLU 140 HG3 0.03 0.09 -0.05 -0.04 2.34 2.37 2hfbB1 GLN 141 H 0.12 0.10 -0.43 -0.55 8.47 7.71 2hfbB1 GLN 141 HA 0.05 0.11 0.53 -0.75 4.36 4.29 2hfbB1 GLN 141 HB2 0.05 0.05 0.07 -0.04 2.15 2.27 2hfbB1 GLN 141 HB3 0.05 0.02 0.05 -0.04 2.02 2.11 2hfbB1 GLN 141 HG2 0.02 -0.01 -0.02 -0.04 2.40 2.35 2hfbB1 GLN 141 HG3 0.02 -0.00 -0.08 -0.04 2.39 2.29 2hfbB1 GLN 141 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2hfbB1 GLN 141 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2hfbB1 LEU 142 H 0.14 0.08 -0.51 -0.55 8.37 7.54 2hfbB1 LEU 142 HA 0.01 0.05 0.55 -0.75 4.35 4.21 2hfbB1 LEU 142 HB2 0.08 0.48 0.37 -0.04 1.64 2.53 2hfbB1 LEU 142 HB3 0.09 0.03 0.07 -0.04 1.64 1.79 2hfbB1 LEU 142 HG -0.03 -0.07 0.07 -0.04 1.64 1.57 2hfbB1 LEU 142 HD13 -0.03 -0.02 0.07 -0.04 0.93 0.91 2hfbB1 LEU 142 HD23 -0.09 0.04 -0.05 -0.04 0.89 0.75 2hfbB1 VAL 143 H 0.12 0.22 -0.50 -0.55 8.24 7.54 2hfbB1 VAL 143 HA -0.07 0.11 0.52 -0.75 4.13 3.94 2hfbB1 VAL 143 HB 0.03 0.09 0.10 -0.04 2.12 2.31 2hfbB1 VAL 143 HG13 -0.10 0.03 -0.09 -0.04 0.97 0.76 2hfbB1 VAL 143 HG23 0.03 0.10 0.01 -0.04 0.95 1.05 2hfbB1 LYS 144 H 0.01 0.26 -0.12 -0.55 8.42 8.02 2hfbB1 LYS 144 HA -0.02 0.06 0.48 -0.75 4.32 4.09 2hfbB1 LYS 144 HB2 0.01 0.07 0.07 -0.04 1.87 1.97 2hfbB1 LYS 144 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.77 2hfbB1 LYS 144 HG2 0.00 -0.05 0.07 -0.04 1.46 1.44 2hfbB1 LYS 144 HG3 0.01 0.18 0.12 -0.04 1.46 1.73 2hfbB1 LYS 144 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 2hfbB1 LYS 144 HD3 0.01 -0.05 0.03 -0.04 1.68 1.62 2hfbB1 LYS 144 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 2hfbB1 LYS 144 HE3 0.01 0.01 0.04 -0.04 2.99 3.01 2hfbB1 ASP 145 H -0.02 0.30 -0.41 -0.55 8.40 7.73 2hfbB1 ASP 145 HA -0.04 0.01 0.42 -0.75 4.63 4.28 2hfbB1 ASP 145 HB2 -0.04 0.06 0.05 -0.04 2.71 2.73 2hfbB1 ASP 145 HB3 -0.08 0.06 -0.11 -0.04 2.70 2.53 2hfbB1 ILE 146 H -0.08 0.30 -0.33 -0.55 8.25 7.59 2hfbB1 ILE 146 HA -0.12 0.03 0.26 -0.75 4.18 3.59 2hfbB1 ILE 146 HB -0.12 0.12 0.14 -0.04 1.89 1.99 2hfbB1 ILE 146 HG12 -0.27 -0.05 -0.03 -0.04 1.49 1.10 2hfbB1 ILE 146 HG13 -0.16 0.14 0.09 -0.04 1.21 1.24 2hfbB1 ILE 146 HG23 -0.10 0.01 -0.34 -0.04 0.93 0.45 2hfbB1 ILE 146 HD13 -0.13 -0.01 -0.01 -0.04 0.88 0.69 2hfbB1 VAL 147 H -0.06 0.43 -0.09 -0.55 8.24 7.97 2hfbB1 VAL 147 HA -0.02 0.21 0.48 -0.75 4.13 4.05 2hfbB1 VAL 147 HB -0.02 -0.00 0.17 -0.04 2.12 2.23 2hfbB1 VAL 147 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.88 2hfbB1 VAL 147 HG23 -0.02 0.06 -0.05 -0.04 0.95 0.91 2hfbB1 ALA 148 H -0.03 0.66 -0.09 -0.55 8.40 8.39 2hfbB1 ALA 148 HA -0.02 -0.02 0.42 -0.75 4.34 3.97 2hfbB1 ALA 148 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.46 2hfbB1 LYS 149 H -0.05 0.29 -0.88 -0.55 8.42 7.23 2hfbB1 LYS 149 HA -0.04 0.09 0.91 -0.75 4.32 4.53 2hfbB1 LYS 149 HB2 -0.08 0.05 0.13 -0.04 1.87 1.93 2hfbB1 LYS 149 HB3 -0.07 -0.12 0.21 -0.04 1.79 1.77 2hfbB1 LYS 149 HG2 -0.06 0.03 -0.11 -0.04 1.46 1.28 2hfbB1 LYS 149 HG3 -0.09 -0.04 -0.12 -0.04 1.46 1.17 2hfbB1 LYS 149 HD2 -0.06 -0.06 0.06 -0.04 1.69 1.59 2hfbB1 LYS 149 HD3 -0.05 -0.04 0.06 -0.04 1.68 1.61 2hfbB1 LYS 149 HE2 -0.05 -0.07 0.01 -0.04 2.99 2.84 2hfbB1 LYS 149 HE3 -0.05 -0.06 -0.02 -0.04 2.99 2.82 2hfbB1 GLY 150 H -0.03 0.54 -0.06 -0.55 8.43 8.34 2hfbB1 GLY 150 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.84 2hfbB1 GLY 150 HA3 -0.02 -0.03 0.42 -0.51 4.01 3.87 2hfbB1 GLN 151 H -0.05 0.14 -0.59 -0.55 8.47 7.43 2hfbB1 GLN 151 HA -0.03 0.08 0.66 -0.75 4.36 4.33 2hfbB1 GLN 151 HB2 -0.08 0.06 -0.02 -0.04 2.15 2.06 2hfbB1 GLN 151 HB3 -0.06 -0.12 0.03 -0.04 2.02 1.83 2hfbB1 GLN 151 HG2 -0.06 0.14 -0.08 -0.04 2.40 2.36 2hfbB1 GLN 151 HG3 -0.08 -0.04 -0.01 -0.04 2.39 2.21 2hfbB1 GLN 151 HE21 -0.04 0.00 0.01 -0.04 6.97 6.91 2hfbB1 GLN 151 HE22 -0.06 -0.03 0.01 -0.04 7.69 7.57 2hfbB1 THR 152 H -0.01 0.13 0.06 -0.55 8.28 7.92 2hfbB1 THR 152 HA 0.01 0.25 0.81 -0.75 4.39 4.70 2hfbB1 THR 152 HB 0.05 0.02 0.35 -0.04 4.32 4.71 2hfbB1 THR 152 HG23 0.06 -0.00 0.01 -0.04 1.22 1.25 2hfbB1 PRO 153 HA -0.08 -0.05 0.06 -0.51 4.44 3.86 2hfbB1 PRO 153 HB2 -0.26 -0.11 0.05 -0.04 2.28 1.92 2hfbB1 PRO 153 HB3 -0.30 0.00 0.03 -0.04 2.02 1.72 2hfbB1 PRO 153 HG2 -0.08 -0.03 0.09 -0.04 2.03 1.97 2hfbB1 PRO 153 HG3 -0.10 -0.12 -0.04 -0.04 2.03 1.73 2hfbB1 PRO 153 HD2 -0.01 0.21 0.31 -0.04 3.68 4.15 2hfbB1 PRO 153 HD3 -0.03 0.42 -0.06 -0.04 3.65 3.94 2hfbB1 PHE 154 H 0.01 0.27 -0.10 -0.55 8.34 7.97 2hfbB1 PHE 154 HA 0.09 0.28 0.76 -0.75 4.62 5.00 2hfbB1 PHE 154 HB2 -0.08 -0.10 -0.12 -0.04 3.15 2.80 2hfbB1 PHE 154 HB3 -0.05 -0.01 -0.12 -0.04 3.06 2.83 2hfbB1 PHE 154 HD2 0.02 0.05 -0.03 -0.04 7.28 7.27 2hfbB1 PHE 154 HE2 0.19 0.13 -0.09 -0.04 7.38 7.57 2hfbB1 PHE 154 HZ -0.02 0.00 -0.13 -0.04 7.32 7.12 2hfbB1 GLY 155 H 0.21 0.35 0.11 -0.55 8.43 8.56 2hfbB1 GLY 155 HA2 0.11 0.04 0.37 -0.51 4.01 4.03 2hfbB1 GLY 155 HA3 0.10 0.06 0.37 -0.51 4.01 4.03 2hfbB1 ILE 156 H 0.02 0.16 0.01 -0.55 8.25 7.89 2hfbB1 ILE 156 HA -0.10 0.25 0.92 -0.75 4.18 4.49 2hfbB1 ILE 156 HB -0.35 -0.03 -0.10 -0.04 1.89 1.36 2hfbB1 ILE 156 HG12 -0.28 -0.08 -0.22 -0.04 1.49 0.86 2hfbB1 ILE 156 HG13 -0.56 0.03 -0.13 -0.04 1.21 0.51 2hfbB1 ILE 156 HG23 -0.24 0.01 -0.16 -0.04 0.93 0.50 2hfbB1 ILE 156 HD13 -0.35 0.09 -0.24 -0.04 0.88 0.34 2hfbB1 ALA 157 H -0.06 0.20 0.01 -0.55 8.40 8.00 2hfbB1 ALA 157 HA 0.10 0.17 0.86 -0.75 4.34 4.71 2hfbB1 ALA 157 HB3 -0.02 -0.00 -0.08 -0.04 1.41 1.26 2hfbB1 GLY 158 H 0.27 0.67 0.08 -0.55 8.43 8.91 2hfbB1 GLY 158 HA2 0.29 -0.01 0.21 -0.51 4.01 4.00 2hfbB1 GLY 158 HA3 0.31 0.07 0.29 -0.51 4.01 4.17 2hfbB1 ALA 159 H 0.09 0.16 -0.18 -0.55 8.40 7.93 2hfbB1 ALA 159 HA 0.07 0.13 0.55 -0.75 4.34 4.34 2hfbB1 ALA 159 HB3 0.05 0.00 0.05 -0.04 1.41 1.47 2hfbB1 ASP 160 H 0.03 0.49 -0.89 -0.55 8.40 7.48 2hfbB1 ASP 160 HA 0.10 0.09 0.77 -0.75 4.63 4.85 2hfbB1 ASP 160 HB2 0.06 0.02 -0.18 -0.04 2.71 2.56 2hfbB1 ASP 160 HB3 -0.12 0.03 0.11 -0.04 2.70 2.68 2hfbB1 ALA 161 H 0.08 0.17 -0.08 -0.55 8.40 8.03 2hfbB1 ALA 161 HA -0.03 0.21 0.13 -0.75 4.34 3.91 2hfbB1 ALA 161 HB3 0.17 -0.01 -0.09 -0.04 1.41 1.44 2hfbB1 TRP 162 H -0.01 0.12 -0.01 -0.55 7.97 7.52 2hfbB1 TRP 162 HA -0.38 0.07 0.30 -0.75 4.62 3.85 2hfbB1 TRP 162 HB2 -0.32 -0.00 0.02 -0.04 3.23 2.89 2hfbB1 TRP 162 HB3 -0.88 -0.01 0.10 -0.04 3.23 2.41 2hfbB1 TRP 162 HD1 -0.14 -0.03 0.02 -0.04 7.22 7.03 2hfbB1 TRP 162 HE1 -0.06 0.00 -0.02 -0.04 10.20 10.08 2hfbB1 TRP 162 HE3 0.03 -0.03 -0.20 -0.04 7.59 7.35 2hfbB1 TRP 162 HZ2 -0.29 -0.04 0.02 -0.04 7.44 7.09 2hfbB1 TRP 162 HZ3 0.18 -0.03 -0.01 -0.04 7.13 7.23 2hfbB1 TRP 162 HH2 -1.09 0.00 -0.00 -0.04 7.19 6.06 2hfbB1 THR 163 H -1.00 0.34 -0.15 -0.55 8.28 6.92 2hfbB1 THR 163 HA -0.09 -0.06 0.22 -0.75 4.39 3.71 2hfbB1 THR 163 HB -0.14 0.12 0.17 -0.04 4.32 4.44 2hfbB1 THR 163 HG23 -1.16 -0.03 0.09 -0.04 1.22 0.09 2hfbB1 LEU 164 H -0.02 0.33 -0.37 -0.55 8.37 7.77 2hfbB1 LEU 164 HA 0.20 0.21 0.80 -0.75 4.35 4.81 2hfbB1 LEU 164 HB2 0.04 0.20 0.10 -0.04 1.64 1.94 2hfbB1 LEU 164 HB3 0.06 -0.09 0.02 -0.04 1.64 1.58 2hfbB1 LEU 164 HG -0.09 -0.01 -0.03 -0.04 1.64 1.47 2hfbB1 LEU 164 HD13 -0.12 0.02 -0.03 -0.04 0.93 0.76 2hfbB1 LEU 164 HD23 -0.25 0.01 0.04 -0.04 0.89 0.65 2hfbB1 ASN 165 H 0.21 0.75 -0.02 -0.55 8.53 8.93 2hfbB1 ASN 165 HA 0.45 0.03 0.27 -0.75 4.76 4.75 2hfbB1 ASN 165 HB2 0.24 0.17 0.28 -0.04 2.88 3.52 2hfbB1 ASN 165 HB3 0.24 -0.03 0.05 -0.04 2.79 3.00 2hfbB1 ASN 165 HD21 -0.11 -0.06 -0.02 -0.04 7.03 6.79 2hfbB1 ASN 165 HD22 -0.15 0.01 -0.01 -0.04 7.74 7.54 2hfbB1 GLY 166 H -0.05 0.19 -0.56 -0.55 8.43 7.46 2hfbB1 GLY 166 HA2 0.11 0.01 0.38 -0.51 4.01 4.00 2hfbB1 GLY 166 HA3 -1.11 0.05 0.21 -0.51 4.01 2.65 2hfbB1 TYR 167 H -0.20 0.35 -0.08 -0.55 8.29 7.81 2hfbB1 TYR 167 HA -0.03 0.15 0.40 -0.75 4.56 4.33 2hfbB1 TYR 167 HB2 0.12 -0.02 0.17 -0.04 3.06 3.28 2hfbB1 TYR 167 HB3 0.01 -0.01 0.17 -0.04 2.98 3.11 2hfbB1 TYR 167 HD2 0.02 -0.02 -0.19 -0.04 7.15 6.92 2hfbB1 TYR 167 HE2 -0.17 0.04 -0.03 -0.04 6.85 6.64 2hfbB1 ASN 168 H 0.27 0.39 -0.04 -0.55 8.53 8.62 2hfbB1 ASN 168 HA 0.23 0.13 0.45 -0.75 4.76 4.82 2hfbB1 ASN 168 HB2 0.23 0.03 0.05 -0.04 2.88 3.15 2hfbB1 ASN 168 HB3 0.74 -0.01 -0.01 -0.04 2.79 3.46 2hfbB1 ASN 168 HD21 0.90 0.01 -0.06 -0.04 7.03 7.84 2hfbB1 ASN 168 HD22 1.78 -0.03 -0.14 -0.04 7.74 9.31 2hfbB1 GLN 169 H 0.31 0.43 -0.23 -0.55 8.47 8.43 2hfbB1 GLN 169 HA 0.34 -0.01 0.43 -0.75 4.36 4.37 2hfbB1 GLN 169 HB2 0.21 0.14 0.25 -0.04 2.15 2.72 2hfbB1 GLN 169 HB3 0.15 -0.03 0.02 -0.04 2.02 2.12 2hfbB1 GLN 169 HG2 0.01 -0.04 0.08 -0.04 2.40 2.40 2hfbB1 GLN 169 HG3 0.13 0.22 0.14 -0.04 2.39 2.84 2hfbB1 GLN 169 HE21 -0.10 -0.21 0.08 -0.04 6.97 6.70 2hfbB1 GLN 169 HE22 -0.29 0.11 0.04 -0.04 7.69 7.50 2hfbB1 LEU 170 H 0.06 0.64 -0.23 -0.55 8.37 8.29 2hfbB1 LEU 170 HA 0.06 -0.06 0.41 -0.75 4.35 4.00 2hfbB1 LEU 170 HB2 -0.07 0.18 0.22 -0.04 1.64 1.93 2hfbB1 LEU 170 HB3 -0.02 0.10 0.26 -0.04 1.64 1.94 2hfbB1 LEU 170 HG -0.07 -0.14 0.07 -0.04 1.64 1.46 2hfbB1 LEU 170 HD13 -0.02 -0.11 0.08 -0.04 0.93 0.84 2hfbB1 LEU 170 HD23 -0.03 0.09 -0.27 -0.04 0.89 0.64 2hfbB1 ALA 171 H 0.16 0.25 -0.92 -0.55 8.40 7.34 2hfbB1 ALA 171 HA -0.05 0.19 0.88 -0.75 4.34 4.60 2hfbB1 ALA 171 HB3 -0.08 0.05 0.15 -0.04 1.41 1.49 2hfbB1 PHE 172 H 0.20 0.48 0.20 -0.55 8.34 8.67 2hfbB1 PHE 172 HA -0.00 0.03 0.42 -0.75 4.62 4.31 2hfbB1 PHE 172 HB2 0.13 0.16 0.23 -0.04 3.15 3.63 2hfbB1 PHE 172 HB3 0.10 -0.08 0.07 -0.04 3.06 3.11 2hfbB1 PHE 172 HD2 0.16 0.12 0.10 -0.04 7.28 7.61 2hfbB1 PHE 172 HE2 0.23 -0.01 -0.02 -0.04 7.38 7.53 2hfbB1 PHE 172 HZ 0.04 0.02 -0.03 -0.04 7.32 7.30 2hfbB1 ALA 173 H 0.21 0.29 -0.45 -0.55 8.40 7.90 2hfbB1 ALA 173 HA 0.14 -0.07 0.47 -0.75 4.34 4.13 2hfbB1 ALA 173 HB3 0.10 0.02 0.01 -0.04 1.41 1.50 2hfbB1 THR 174 H 0.16 0.34 -0.19 -0.55 8.28 8.04 2hfbB1 THR 174 HA 0.17 0.06 0.44 -0.75 4.39 4.30 2hfbB1 THR 174 HB 0.77 -0.20 0.17 -0.04 4.32 5.02 2hfbB1 THR 174 HG23 0.18 0.11 -0.03 -0.04 1.22 1.44 2hfbB1 ALA 175 H 0.20 0.14 -0.64 -0.55 8.40 7.56 2hfbB1 ALA 175 HA 0.38 0.13 0.88 -0.75 4.34 4.98 2hfbB1 ALA 175 HB3 0.11 0.00 0.07 -0.04 1.41 1.55 2hfbB1 THR 176 H 0.10 0.67 0.29 -0.55 8.28 8.79 2hfbB1 THR 176 HA 0.01 0.04 0.44 -0.75 4.39 4.12 2hfbB1 THR 176 HB 0.06 -0.12 -0.34 -0.04 4.32 3.88 2hfbB1 THR 176 HG23 -0.07 0.00 0.07 -0.04 1.22 1.18 2hfbB1 GLY 177 H 0.09 0.48 0.14 -0.55 8.43 8.59 2hfbB1 GLY 177 HA2 0.05 0.11 0.21 -0.51 4.01 3.87 2hfbB1 GLY 177 HA3 0.04 0.13 0.62 -0.51 4.01 4.28 2hfbB1 GLY 178 H 0.07 0.13 0.15 -0.55 8.43 8.23 2hfbB1 GLY 178 HA2 0.04 0.13 0.22 -0.51 4.01 3.89 2hfbB1 GLY 178 HA3 0.03 0.20 0.89 -0.51 4.01 4.62 2hfbB1 GLY 179 H 0.03 0.23 0.16 -0.55 8.43 8.30 2hfbB1 GLY 179 HA2 0.05 0.14 0.44 -0.51 4.01 4.14 2hfbB1 GLY 179 HA3 0.02 0.10 0.32 -0.51 4.01 3.94 2hfbB1 LYS 180 H 0.03 0.11 -0.02 -0.55 8.42 7.98 2hfbB1 LYS 180 HA 0.02 0.17 0.31 -0.75 4.32 4.07 2hfbB1 LYS 180 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 2hfbB1 LYS 180 HB3 0.00 0.05 -0.05 -0.04 1.79 1.75 2hfbB1 LYS 180 HG2 -0.04 0.05 -0.01 -0.04 1.46 1.42 2hfbB1 LYS 180 HG3 -0.03 0.02 -0.00 -0.04 1.46 1.40 2hfbB1 LYS 180 HD2 -0.04 -0.00 -0.09 -0.04 1.69 1.52 2hfbB1 LYS 180 HD3 -0.08 -0.00 -0.12 -0.04 1.68 1.43 2hfbB1 LYS 180 HE2 -0.15 0.02 -0.04 -0.04 2.99 2.78 2hfbB1 LYS 180 HE3 -0.10 0.02 -0.02 -0.04 2.99 2.85 2hfbB1 GLU 181 H 0.05 0.13 -0.39 -0.55 8.60 7.84 2hfbB1 GLU 181 HA 0.06 0.09 0.13 -0.75 4.29 3.82 2hfbB1 GLU 181 HB2 0.06 -0.05 -0.47 -0.04 2.09 1.59 2hfbB1 GLU 181 HB3 0.06 0.09 -0.10 -0.04 1.99 1.99 2hfbB1 GLU 181 HG2 0.03 0.24 -0.03 -0.04 2.34 2.54 2hfbB1 GLU 181 HG3 0.03 -0.05 -0.06 -0.04 2.34 2.23 2hfbB1 ALA 182 H 0.10 0.30 -0.32 -0.55 8.40 7.94 2hfbB1 ALA 182 HA 0.18 0.09 0.65 -0.75 4.34 4.51 2hfbB1 ALA 182 HB3 0.14 0.03 0.01 -0.04 1.41 1.56 2hfbB1 ASN 183 H 0.13 0.32 -0.42 -0.55 8.53 8.02 2hfbB1 ASN 183 HA 0.26 -0.09 0.69 -0.75 4.76 4.87 2hfbB1 ASN 183 HB2 0.15 0.29 0.13 -0.04 2.88 3.41 2hfbB1 ASN 183 HB3 0.17 0.04 0.12 -0.04 2.79 3.08 2hfbB1 ASN 183 HD21 0.04 0.42 0.19 -0.04 7.03 7.64 2hfbB1 ASN 183 HD22 0.22 0.01 0.05 -0.04 7.74 7.97 2hfbB1 GLN 184 H 0.13 -0.03 -0.48 -0.55 8.47 7.53 2hfbB1 GLN 184 HA 0.06 0.18 0.70 -0.75 4.36 4.55 2hfbB1 GLN 184 HB2 0.08 -0.05 0.10 -0.04 2.15 2.24 2hfbB1 GLN 184 HB3 0.08 -0.02 -0.07 -0.04 2.02 1.97 2hfbB1 GLN 184 HG2 -0.08 0.17 -0.14 -0.04 2.40 2.31 2hfbB1 GLN 184 HG3 -0.03 -0.11 -0.17 -0.04 2.39 2.04 2hfbB1 GLN 184 HE21 -0.40 -0.01 -0.01 -0.04 6.97 6.51 2hfbB1 GLN 184 HE22 0.04 0.00 -0.03 -0.04 7.69 7.66 2hfbB1 TYR 185 H 0.25 0.53 0.01 -0.55 8.29 8.53 2hfbB1 TYR 185 HA 0.07 0.03 0.35 -0.75 4.56 4.25 2hfbB1 TYR 185 HB2 0.07 -0.00 0.16 -0.04 3.06 3.25 2hfbB1 TYR 185 HB3 0.06 0.05 0.32 -0.04 2.98 3.37 2hfbB1 TYR 185 HD2 0.03 0.00 0.05 -0.04 7.15 7.20 2hfbB1 TYR 185 HE2 0.10 -0.01 -0.01 -0.04 6.85 6.90 2hfbB1 LEU 186 H 0.16 0.48 -0.01 -0.55 8.37 8.46 2hfbB1 LEU 186 HA -0.42 0.05 0.31 -0.75 4.35 3.53 2hfbB1 LEU 186 HB2 -0.06 -0.01 0.22 -0.04 1.64 1.74 2hfbB1 LEU 186 HB3 -0.63 -0.02 0.03 -0.04 1.64 0.98 2hfbB1 LEU 186 HG 0.22 0.11 0.22 -0.04 1.64 2.15 2hfbB1 LEU 186 HD13 -0.85 -0.02 0.04 -0.04 0.93 0.05 2hfbB1 LEU 186 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 2hfbB1 ARG 187 H 0.21 0.10 -0.01 -0.55 8.46 8.20 2hfbB1 ARG 187 HA 0.44 0.07 0.07 -0.75 4.34 4.16 2hfbB1 ARG 187 HB2 0.69 -0.10 0.06 -0.04 1.90 2.52 2hfbB1 ARG 187 HB3 0.45 -0.05 0.13 -0.04 1.80 2.29 2hfbB1 ARG 187 HG2 0.59 0.01 0.03 -0.04 1.67 2.27 2hfbB1 ARG 187 HG3 0.29 0.06 -0.16 -0.04 1.67 1.82 2hfbB1 ARG 187 HD2 0.09 0.05 0.37 -0.04 3.22 3.70 2hfbB1 ARG 187 HD3 -0.12 -0.11 0.15 -0.04 3.22 3.11 2hfbB1 TYR 188 H 0.17 0.08 -0.87 -0.55 8.29 7.12 2hfbB1 TYR 188 HA 0.02 0.14 0.53 -0.75 4.56 4.49 2hfbB1 TYR 188 HB2 0.02 0.14 -0.01 -0.04 3.06 3.18 2hfbB1 TYR 188 HB3 0.03 0.17 -0.02 -0.04 2.98 3.12 2hfbB1 TYR 188 HD2 -0.02 0.05 -0.03 -0.04 7.15 7.11 2hfbB1 TYR 188 HE2 -0.02 -0.05 0.01 -0.04 6.85 6.75 2hfbB1 SER 189 H -0.00 0.26 -0.19 -0.55 8.46 7.98 2hfbB1 SER 189 HA -0.11 0.02 0.56 -0.75 4.49 4.21 2hfbB1 SER 189 HB2 -0.06 -0.17 0.07 -0.04 3.95 3.75 2hfbB1 SER 189 HB3 -0.02 0.12 0.12 -0.04 3.93 4.11 2hfbB1 GLN 190 H -0.09 0.02 0.13 -0.55 8.47 7.98 2hfbB1 GLN 190 HA -0.09 0.10 0.26 -0.75 4.36 3.87 2hfbB1 GLN 190 HB2 -0.07 -0.05 0.15 -0.04 2.15 2.14 2hfbB1 GLN 190 HB3 -0.05 -0.03 -0.00 -0.04 2.02 1.90 2hfbB1 GLN 190 HG2 -0.05 0.11 -0.03 -0.04 2.40 2.40 2hfbB1 GLN 190 HG3 -0.06 -0.02 0.06 -0.04 2.39 2.32 2hfbB1 GLN 190 HE21 -0.02 -0.06 -0.01 -0.04 6.97 6.83 2hfbB1 GLN 190 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 2hfbB1 PRO 191 HA -0.04 0.03 0.44 -0.51 4.44 4.36 2hfbB1 PRO 191 HB2 -0.03 -0.03 0.11 -0.04 2.28 2.28 2hfbB1 PRO 191 HB3 -0.03 -0.03 0.13 -0.04 2.02 2.05 2hfbB1 PRO 191 HG2 -0.04 -0.03 0.10 -0.04 2.03 2.01 2hfbB1 PRO 191 HG3 -0.05 0.19 0.16 -0.04 2.03 2.29 2hfbB1 PRO 191 HD2 -0.06 -0.00 0.19 -0.04 3.68 3.77 2hfbB1 PRO 191 HD3 -0.07 0.25 0.14 -0.04 3.65 3.93 2hfbB1 ASN 192 H -0.04 0.10 0.19 -0.55 8.53 8.24 2hfbB1 ASN 192 HA -0.03 -0.06 0.37 -0.75 4.76 4.28 2hfbB1 ASN 192 HB2 -0.02 0.03 -0.55 -0.04 2.88 2.29 2hfbB1 ASN 192 HB3 -0.02 0.01 0.21 -0.04 2.79 2.95 2hfbB1 ASN 192 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 2hfbB1 ASN 192 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.66 2hfbB1 ALA 193 H -0.07 0.25 -0.00 -0.55 8.40 8.03 2hfbB1 ALA 193 HA -0.03 0.14 0.62 -0.75 4.34 4.32 2hfbB1 ALA 193 HB3 -0.06 0.03 0.02 -0.04 1.41 1.35 2hfbB1 ILE 194 H -0.10 0.07 0.03 -0.55 8.25 7.71 2hfbB1 ILE 194 HA -0.03 0.07 0.53 -0.75 4.18 3.99 2hfbB1 ILE 194 HB -0.09 -0.05 0.14 -0.04 1.89 1.85 2hfbB1 ILE 194 HG12 -0.59 0.00 -0.03 -0.04 1.49 0.83 2hfbB1 ILE 194 HG13 -0.33 -0.03 0.01 -0.04 1.21 0.82 2hfbB1 ILE 194 HG23 0.06 0.00 -0.11 -0.04 0.93 0.84 2hfbB1 ILE 194 HD13 -0.33 0.01 -0.00 -0.04 0.88 0.51 2hfbB1 LYS 195 H 0.04 0.22 0.27 -0.55 8.42 8.40 2hfbB1 LYS 195 HA 0.02 0.19 0.82 -0.75 4.32 4.60 2hfbB1 LYS 195 HB2 0.03 0.10 0.10 -0.04 1.87 2.05 2hfbB1 LYS 195 HB3 0.03 -0.17 0.04 -0.04 1.79 1.64 2hfbB1 LYS 195 HG2 0.01 -0.06 0.02 -0.04 1.46 1.40 2hfbB1 LYS 195 HG3 0.01 0.07 -0.09 -0.04 1.46 1.41 2hfbB1 LYS 195 HD2 0.01 0.13 -0.05 -0.04 1.69 1.74 2hfbB1 LYS 195 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.59 2hfbB1 LYS 195 HE2 0.00 -0.04 -0.10 -0.04 2.99 2.81 2hfbB1 LYS 195 HE3 -0.00 0.12 -0.15 -0.04 2.99 2.92 2hfbB1 LEU 196 H 0.02 0.11 0.16 -0.55 8.37 8.12 2hfbB1 LEU 196 HA 0.02 0.17 0.27 -0.75 4.35 4.05 2hfbB1 LEU 196 HB2 0.01 0.10 0.12 -0.04 1.64 1.83 2hfbB1 LEU 196 HB3 0.01 -0.10 0.16 -0.04 1.64 1.68 2hfbB1 LEU 196 HG 0.01 0.07 -0.21 -0.04 1.64 1.46 2hfbB1 LEU 196 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 2hfbB1 LEU 196 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.75 2hfbB1 SER 197 H 0.02 -0.02 -0.04 -0.55 8.46 7.87 2hfbB1 SER 197 HA 0.01 0.18 0.42 -0.75 4.49 4.35 2hfbB1 SER 197 HB2 0.02 0.03 0.14 -0.04 3.95 4.09 2hfbB1 SER 197 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 2hfbB1 ASP 198 H 0.04 0.12 -0.78 -0.55 8.40 7.24 2hfbB1 ASP 198 HA 0.05 0.00 0.29 -0.75 4.63 4.22 2hfbB1 ASP 198 HB2 0.11 0.09 0.05 -0.04 2.71 2.92 2hfbB1 ASP 198 HB3 0.13 -0.11 0.08 -0.04 2.70 2.77 2hfbB1 PRO 199 HA 0.02 0.15 0.46 -0.51 4.44 4.56 2hfbB1 PRO 199 HB2 0.01 0.00 0.02 -0.04 2.28 2.27 2hfbB1 PRO 199 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2hfbB1 PRO 199 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 2hfbB1 PRO 199 HG3 0.03 0.06 0.10 -0.04 2.03 2.18 2hfbB1 PRO 199 HD2 0.05 0.04 0.21 -0.04 3.68 3.93 2hfbB1 PRO 199 HD3 0.05 0.10 0.22 -0.04 3.65 3.97 2hfbB1 ILE 200 H -0.05 0.08 -0.13 -0.55 8.25 7.60 2hfbB1 ILE 200 HA -0.06 0.12 0.42 -0.75 4.18 3.91 2hfbB1 ILE 200 HB -0.39 0.01 0.08 -0.04 1.89 1.54 2hfbB1 ILE 200 HG12 -0.10 0.02 -0.13 -0.04 1.49 1.24 2hfbB1 ILE 200 HG13 -0.09 -0.02 -0.10 -0.04 1.21 0.96 2hfbB1 ILE 200 HG23 -0.32 -0.00 0.09 -0.04 0.93 0.67 2hfbB1 ILE 200 HD13 -0.27 0.01 0.01 -0.04 0.88 0.59 2hfbB1 LYS 202 HA -0.05 -0.05 0.28 -0.75 4.32 3.75 2hfbB1 LYS 202 HB2 -0.02 0.11 -0.06 -0.04 1.87 1.87 2hfbB1 LYS 202 HB3 -0.02 -0.08 -0.02 -0.04 1.79 1.63 2hfbB1 LYS 202 HG2 -0.00 -0.08 0.04 -0.04 1.46 1.37 2hfbB1 LYS 202 HG3 -0.00 0.34 -0.02 -0.04 1.46 1.73 2hfbB1 LYS 202 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 2hfbB1 LYS 202 HD3 0.01 -0.07 -0.00 -0.04 1.68 1.58 2hfbB1 LYS 202 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 2hfbB1 LYS 202 HE3 0.02 0.27 -0.02 -0.04 2.99 3.22 2hfbB1 ASP 203 H -0.15 0.43 -0.55 -0.55 8.40 7.59 2hfbB1 ASP 203 HA -0.41 0.02 0.68 -0.75 4.63 4.16 2hfbB1 ASP 203 HB2 -0.23 0.40 0.28 -0.04 2.71 3.12 2hfbB1 ASP 203 HB3 -0.65 -0.06 0.04 -0.04 2.70 1.98 2hfbB1 ASP 204 H -0.32 0.41 0.15 -0.55 8.40 8.10 2hfbB1 ASP 204 HA -0.48 0.02 0.30 -0.75 4.63 3.72 2hfbB1 ASP 204 HB2 -1.02 -0.04 0.08 -0.04 2.71 1.68 2hfbB1 ASP 204 HB3 -0.43 0.00 0.01 -0.04 2.70 2.25 2hfbB1 ILE 205 H -0.23 0.11 -0.30 -0.55 8.25 7.29 2hfbB1 ILE 205 HA -0.26 0.07 0.43 -0.75 4.18 3.66 2hfbB1 ILE 205 HB -0.09 0.05 -0.07 -0.04 1.89 1.74 2hfbB1 ILE 205 HG12 -0.15 0.04 -0.02 -0.04 1.49 1.31 2hfbB1 ILE 205 HG13 -0.18 -0.13 -0.05 -0.04 1.21 0.80 2hfbB1 ILE 205 HG23 0.04 -0.00 -0.12 -0.04 0.93 0.80 2hfbB1 ILE 205 HD13 -0.04 0.02 0.01 -0.04 0.88 0.82 2hfbB1 LYS 206 H -0.19 0.06 -0.58 -0.55 8.42 7.16 2hfbB1 LYS 206 HA -0.08 -0.03 0.39 -0.75 4.32 3.85 2hfbB1 LYS 206 HB2 -0.15 0.63 0.42 -0.04 1.87 2.72 2hfbB1 LYS 206 HB3 -0.34 -0.04 0.23 -0.04 1.79 1.60 2hfbB1 LYS 206 HG2 -0.08 -0.08 -0.12 -0.04 1.46 1.14 2hfbB1 LYS 206 HG3 -0.04 -0.04 0.02 -0.04 1.46 1.35 2hfbB1 LYS 206 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.61 2hfbB1 LYS 206 HD3 -0.07 -0.00 -0.07 -0.04 1.68 1.49 2hfbB1 LYS 206 HE2 0.09 -0.03 -0.05 -0.04 2.99 2.96 2hfbB1 LYS 206 HE3 0.13 -0.04 -0.04 -0.04 2.99 3.01 2hfbB1 VAL 207 H -0.33 1.09 0.01 -0.55 8.24 8.46 2hfbB1 VAL 207 HA -0.20 -0.02 0.17 -0.75 4.13 3.32 2hfbB1 VAL 207 HB -0.30 0.05 0.10 -0.04 2.12 1.93 2hfbB1 VAL 207 HG13 -0.06 -0.01 0.06 -0.04 0.97 0.91 2hfbB1 VAL 207 HG23 -0.84 0.00 -0.02 -0.04 0.95 0.05 2hfbB1 ASP 209 HA -0.01 -0.07 0.18 -0.75 4.63 3.97 2hfbB1 ASP 209 HB2 -0.02 0.49 0.04 -0.04 2.71 3.18 2hfbB1 ASP 209 HB3 -0.01 -0.12 -0.15 -0.04 2.70 2.38 2hfbB1 ILE 210 H -0.04 0.60 -0.36 -0.55 8.25 7.90 2hfbB1 ILE 210 HA -0.02 -0.04 0.25 -0.75 4.18 3.62 2hfbB1 ILE 210 HB -0.10 -0.01 0.11 -0.04 1.89 1.84 2hfbB1 ILE 210 HG12 -0.03 -0.18 0.01 -0.04 1.49 1.26 2hfbB1 ILE 210 HG13 -0.05 0.11 0.02 -0.04 1.21 1.25 2hfbB1 ILE 210 HG23 -0.41 -0.02 -0.16 -0.04 0.93 0.31 2hfbB1 ILE 210 HD13 -0.09 -0.03 0.00 -0.04 0.88 0.73 2hfbB1 LEU 211 H -0.11 0.20 -0.06 -0.55 8.37 7.85 2hfbB1 LEU 211 HA 0.06 0.05 0.56 -0.75 4.35 4.26 2hfbB1 LEU 211 HB2 -0.27 -0.00 0.03 -0.04 1.64 1.35 2hfbB1 LEU 211 HB3 -0.37 -0.04 -0.05 -0.04 1.64 1.14 2hfbB1 LEU 211 HG -0.77 0.05 -0.00 -0.04 1.64 0.88 2hfbB1 LEU 211 HD13 -0.94 -0.01 -0.04 -0.04 0.93 -0.11 2hfbB1 LEU 211 HD23 -1.03 -0.01 -0.03 -0.04 0.89 -0.21 2hfbB1 ARG 212 H -0.11 0.14 -0.20 -0.55 8.46 7.74 2hfbB1 ARG 212 HA -0.11 0.00 0.14 -0.75 4.34 3.63 2hfbB1 ARG 212 HB2 -0.11 0.02 0.14 -0.04 1.90 1.91 2hfbB1 ARG 212 HB3 -0.18 -0.11 0.11 -0.04 1.80 1.58 2hfbB1 ARG 212 HG2 -0.10 0.02 0.01 -0.04 1.67 1.57 2hfbB1 ARG 212 HG3 -0.12 0.02 0.09 -0.04 1.67 1.62 2hfbB1 ARG 212 HD2 -0.72 -0.03 -0.02 -0.04 3.22 2.40 2hfbB1 ARG 212 HD3 -0.53 -0.03 0.05 -0.04 3.22 2.67 2hfbB1 ILE 213 H 0.01 0.96 -0.05 -0.55 8.25 8.62 2hfbB1 ILE 213 HA -0.00 0.05 0.54 -0.75 4.18 4.01 2hfbB1 ILE 213 HB 0.02 0.16 0.09 -0.04 1.89 2.13 2hfbB1 ILE 213 HG12 0.01 -0.16 0.06 -0.04 1.49 1.35 2hfbB1 ILE 213 HG13 0.01 0.45 -0.01 -0.04 1.21 1.61 2hfbB1 ILE 213 HG23 0.00 -0.09 -0.10 -0.04 0.93 0.70 2hfbB1 ILE 213 HD13 0.02 0.05 0.14 -0.04 0.88 1.06 2hfbB1 ASN 214 H 0.01 0.13 0.12 -0.55 8.53 8.24 2hfbB1 ASN 214 HA 0.02 0.04 0.43 -0.75 4.76 4.49 2hfbB1 ASN 214 HB2 0.01 0.01 0.18 -0.04 2.88 3.03 2hfbB1 ASN 214 HB3 0.01 0.01 0.18 -0.04 2.79 2.94 2hfbB1 ASN 214 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.97 2hfbB1 ASN 214 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 2hfbB1 GLY 215 H 0.06 0.19 0.24 -0.55 8.43 8.38 2hfbB1 GLY 215 HA2 0.11 -0.01 0.32 -0.51 4.01 3.91 2hfbB1 GLY 215 HA3 0.05 0.04 0.33 -0.51 4.01 3.92 2hfbB1 SER 216 H 0.03 0.17 -0.45 -0.55 8.46 7.67 2hfbB1 SER 216 HA 0.01 0.14 0.56 -0.75 4.49 4.45 2hfbB1 SER 216 HB2 -0.10 -0.02 0.05 -0.04 3.95 3.85 2hfbB1 SER 216 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 2hfbB1 LYS 217 H 0.01 0.11 -0.14 -0.55 8.42 7.84 2hfbB1 LYS 217 HA 0.02 0.02 0.46 -0.75 4.32 4.07 2hfbB1 LYS 217 HB2 -1.16 -0.00 -0.13 -0.04 1.87 0.54 2hfbB1 LYS 217 HB3 -0.65 -0.03 -0.04 -0.04 1.79 1.04 2hfbB1 LYS 217 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.35 2hfbB1 LYS 217 HG3 0.33 -0.03 -0.07 -0.04 1.46 1.64 2hfbB1 LYS 217 HD2 -1.32 -0.06 -0.11 -0.04 1.69 0.16 2hfbB1 LYS 217 HD3 -0.35 0.07 -0.14 -0.04 1.68 1.22 2hfbB1 LYS 217 HE2 0.30 -0.02 -0.03 -0.04 2.99 3.20 2hfbB1 LYS 217 HE3 -0.18 0.02 -0.04 -0.04 2.99 2.75 2hfbB1 GLN 218 H 0.14 0.38 0.18 -0.55 8.47 8.63 2hfbB1 GLN 218 HA 0.14 0.06 0.43 -0.75 4.36 4.24 2hfbB1 GLN 218 HB2 0.13 0.17 0.19 -0.04 2.15 2.60 2hfbB1 GLN 218 HB3 0.20 -0.18 0.08 -0.04 2.02 2.07 2hfbB1 GLN 218 HG2 0.12 0.37 -0.16 -0.04 2.40 2.69 2hfbB1 GLN 218 HG3 0.10 0.03 0.06 -0.04 2.39 2.53 2hfbB1 GLN 218 HE21 0.07 -0.11 -0.03 -0.04 6.97 6.85 2hfbB1 GLN 218 HE22 0.06 0.04 -0.02 -0.04 7.69 7.74 2hfbB1 LYS 219 H 0.13 0.17 0.19 -0.55 8.42 8.35 2hfbB1 LYS 219 HA 0.06 -0.00 0.63 -0.75 4.32 4.25 2hfbB1 LYS 219 HB2 0.05 0.11 0.18 -0.04 1.87 2.17 2hfbB1 LYS 219 HB3 0.04 0.01 0.07 -0.04 1.79 1.87 2hfbB1 LYS 219 HG2 -0.01 -0.03 -0.09 -0.04 1.46 1.28 2hfbB1 LYS 219 HG3 -0.02 -0.06 0.11 -0.04 1.46 1.45 2hfbB1 LYS 219 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.68 2hfbB1 LYS 219 HD3 0.02 0.07 0.04 -0.04 1.68 1.76 2hfbB1 LYS 219 HE2 0.00 0.03 -0.00 -0.04 2.99 2.97 2hfbB1 LYS 219 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.87 2hfbB1 ASN 220 H -0.12 0.11 0.17 -0.55 8.53 8.14 2hfbB1 ASN 220 HA -0.13 -0.05 0.32 -0.75 4.76 4.16 2hfbB1 ASN 220 HB2 0.03 0.49 0.31 -0.04 2.88 3.66 2hfbB1 ASN 220 HB3 0.00 -0.08 0.15 -0.04 2.79 2.82 2hfbB1 ASN 220 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.90 2hfbB1 ASN 220 HD22 0.01 0.09 -0.11 -0.04 7.74 7.69 2hfbB1 TRP 221 H -0.05 0.40 -0.13 -0.55 7.97 7.63 2hfbB1 TRP 221 HA 0.01 0.09 0.29 -0.75 4.62 4.25 2hfbB1 TRP 221 HB2 0.00 -0.03 0.01 -0.04 3.23 3.17 2hfbB1 TRP 221 HB3 0.02 0.22 0.00 -0.04 3.23 3.44 2hfbB1 TRP 221 HD1 0.02 0.52 -0.51 -0.04 7.22 7.21 2hfbB1 TRP 221 HE1 0.00 0.04 -0.08 -0.04 10.20 10.13 2hfbB1 TRP 221 HE3 -0.02 -0.16 -0.57 -0.04 7.59 6.80 2hfbB1 TRP 221 HZ2 -0.03 0.11 -0.02 -0.04 7.44 7.46 2hfbB1 TRP 221 HZ3 -0.03 -0.01 -0.18 -0.04 7.13 6.87 2hfbB1 TRP 221 HH2 -0.04 0.12 -0.25 -0.04 7.19 6.97 2hfbB1 GLU 222 H -0.64 0.09 -0.32 -0.55 8.60 7.18 2hfbB1 GLU 222 HA -0.15 0.08 0.14 -0.75 4.29 3.62 2hfbB1 GLU 222 HB2 -0.39 0.00 -0.05 -0.04 2.09 1.61 2hfbB1 GLU 222 HB3 -0.43 0.06 0.03 -0.04 1.99 1.61 2hfbB1 GLU 222 HG2 -2.19 0.10 -0.01 -0.04 2.34 0.20 2hfbB1 GLU 222 HG3 -1.49 -0.12 0.03 -0.04 2.34 0.73 2hfbB1 GLY 223 H -0.07 0.26 -0.40 -0.55 8.43 7.67 2hfbB1 GLY 223 HA2 0.01 0.14 0.80 -0.51 4.01 4.45 2hfbB1 GLY 223 HA3 -0.03 0.01 0.28 -0.51 4.01 3.76 2hfbB1 ALA 224 H 0.08 0.31 -0.13 -0.55 8.40 8.11 2hfbB1 ALA 224 HA 0.05 0.10 0.83 -0.75 4.34 4.56 2hfbB1 ALA 224 HB3 0.09 0.06 0.10 -0.04 1.41 1.62 2hfbB1 GLY 225 H 0.06 0.08 0.07 -0.55 8.43 8.09 2hfbB1 GLY 225 HA2 0.09 0.21 0.44 -0.51 4.01 4.25 2hfbB1 GLY 225 HA3 0.10 -0.02 0.29 -0.51 4.01 3.88 2hfbB1 TYR 226 H 0.25 0.15 0.13 -0.55 8.29 8.28 2hfbB1 TYR 226 HA -0.02 0.21 0.50 -0.75 4.56 4.50 2hfbB1 TYR 226 HB2 0.16 0.05 0.12 -0.04 3.06 3.35 2hfbB1 TYR 226 HB3 0.22 -0.05 0.19 -0.04 2.98 3.30 2hfbB1 TYR 226 HD2 0.05 0.00 -0.00 -0.04 7.15 7.16 2hfbB1 TYR 226 HE2 0.30 0.03 -0.04 -0.04 6.85 7.10 2hfbB1 THR 227 H 0.19 0.10 0.04 -0.55 8.28 8.06 2hfbB1 THR 227 HA -0.21 0.13 0.18 -0.75 4.39 3.73 2hfbB1 THR 227 HB 0.04 0.09 0.06 -0.04 4.32 4.47 2hfbB1 THR 227 HG23 0.22 0.01 0.01 -0.04 1.22 1.43 2hfbB1 ASP 228 H 0.03 -0.04 -0.62 -0.55 8.40 7.22 2hfbB1 ASP 228 HA 0.02 0.12 0.54 -0.75 4.63 4.55 2hfbB1 ASP 228 HB2 0.04 -0.03 -0.01 -0.04 2.71 2.68 2hfbB1 ASP 228 HB3 0.04 0.11 -0.05 -0.04 2.70 2.76 2hfbB1 VAL 229 H -0.02 0.35 -0.16 -0.55 8.24 7.86 2hfbB1 VAL 229 HA 0.03 0.04 0.40 -0.75 4.13 3.85 2hfbB1 VAL 229 HB -0.08 0.11 0.06 -0.04 2.12 2.17 2hfbB1 VAL 229 HG13 -0.08 0.01 -0.20 -0.04 0.97 0.66 2hfbB1 VAL 229 HG23 0.03 -0.05 -0.37 -0.04 0.95 0.51 2hfbB1 ILE 230 H -0.14 0.17 -0.52 -0.55 8.25 7.21 2hfbB1 ILE 230 HA -0.07 0.11 0.51 -0.75 4.18 3.97 2hfbB1 ILE 230 HB -0.10 0.20 0.07 -0.04 1.89 2.01 2hfbB1 ILE 230 HG12 -0.51 0.11 -0.08 -0.04 1.49 0.97 2hfbB1 ILE 230 HG13 -0.36 -0.06 -0.09 -0.04 1.21 0.66 2hfbB1 ILE 230 HG23 -0.05 0.00 -0.20 -0.04 0.93 0.63 2hfbB1 ILE 230 HD13 -0.40 -0.01 -0.13 -0.04 0.88 0.31 2hfbB1 GLY 231 H -0.01 0.32 -0.01 -0.55 8.43 8.19 2hfbB1 GLY 231 HA2 0.03 0.06 0.50 -0.51 4.01 4.09 2hfbB1 GLY 231 HA3 0.03 0.06 0.34 -0.51 4.01 3.93 2hfbB1 ALA 232 H 0.05 0.65 -0.02 -0.55 8.40 8.54 2hfbB1 ALA 232 HA 0.07 -0.05 0.35 -0.75 4.34 3.96 2hfbB1 ALA 232 HB3 0.09 0.04 0.03 -0.04 1.41 1.52 2hfbB1 PHE 233 H 0.21 0.24 -0.64 -0.55 8.34 7.60 2hfbB1 PHE 233 HA 0.09 0.24 0.72 -0.75 4.62 4.92 2hfbB1 PHE 233 HB2 0.03 0.04 0.08 -0.04 3.15 3.25 2hfbB1 PHE 233 HB3 -0.00 -0.01 0.18 -0.04 3.06 3.19 2hfbB1 PHE 233 HD2 0.05 0.06 -0.08 -0.04 7.28 7.27 2hfbB1 PHE 233 HE2 0.14 -0.06 -0.28 -0.04 7.38 7.14 2hfbB1 PHE 233 HZ 0.19 -0.07 -0.42 -0.04 7.32 6.98 2hfbB1 ALA 234 H 0.17 0.92 0.21 -0.55 8.40 9.15 2hfbB1 ALA 234 HA -0.05 -0.04 0.28 -0.75 4.34 3.78 2hfbB1 ALA 234 HB3 0.01 -0.04 0.04 -0.04 1.41 1.39 2hfbB1 ARG 235 H 0.06 0.59 -0.05 -0.55 8.46 8.51 2hfbB1 ARG 235 HA 0.06 0.05 0.63 -0.75 4.34 4.33 2hfbB1 ARG 235 HB2 0.04 -0.03 0.07 -0.04 1.90 1.94 2hfbB1 ARG 235 HB3 0.04 -0.08 -0.06 -0.04 1.80 1.66 2hfbB1 ARG 235 HG2 0.03 -0.02 0.02 -0.04 1.67 1.65 2hfbB1 ARG 235 HG3 0.03 -0.06 -0.05 -0.04 1.67 1.55 2hfbB1 ARG 235 HD2 0.03 -0.00 0.01 -0.04 3.22 3.22 2hfbB1 ARG 235 HD3 0.05 0.08 0.25 -0.04 3.22 3.57 2hfbB1 GLY 236 H 0.06 0.14 -0.38 -0.55 8.43 7.70 2hfbB1 GLY 236 HA2 -0.11 0.17 0.28 -0.51 4.01 3.84 2hfbB1 GLY 236 HA3 -0.07 0.11 0.71 -0.51 4.01 4.25 2hfbB1 ASP 237 H 0.04 0.11 0.15 -0.55 8.40 8.16 2hfbB1 ASP 237 HA 0.02 0.04 0.51 -0.75 4.63 4.45 2hfbB1 ASP 237 HB2 0.06 -0.02 0.01 -0.04 2.71 2.72 2hfbB1 ASP 237 HB3 0.04 -0.03 0.14 -0.04 2.70 2.81 2hfbB1 VAL 238 H 0.08 0.41 -0.22 -0.55 8.24 7.96 2hfbB1 VAL 238 HA 0.08 0.29 0.65 -0.75 4.13 4.39 2hfbB1 VAL 238 HB 0.16 0.10 -0.51 -0.04 2.12 1.83 2hfbB1 VAL 238 HG13 0.11 -0.06 -0.07 -0.04 0.97 0.91 2hfbB1 VAL 238 HG23 0.22 -0.07 -0.17 -0.04 0.95 0.89 2hfbB1 LEU 239 H 0.08 0.38 -0.04 -0.55 8.37 8.25 2hfbB1 LEU 239 HA 0.08 0.09 0.35 -0.75 4.35 4.12 2hfbB1 LEU 239 HB2 0.05 0.09 0.04 -0.04 1.64 1.78 2hfbB1 LEU 239 HB3 0.09 -0.11 0.04 -0.04 1.64 1.62 2hfbB1 LEU 239 HG -0.03 0.02 -0.06 -0.04 1.64 1.53 2hfbB1 LEU 239 HD13 -0.15 -0.00 -0.07 -0.04 0.93 0.66 2hfbB1 LEU 239 HD23 -0.09 -0.00 -0.09 -0.04 0.89 0.67 2hfbB1 THR 241 HA 0.06 -0.02 0.36 -0.75 4.39 4.04 2hfbB1 THR 241 HB -0.04 -0.07 0.17 -0.04 4.32 4.33 2hfbB1 THR 241 HG23 -0.59 -0.02 -0.02 -0.04 1.22 0.55 2hfbB1 PRO 242 HA -0.15 0.37 1.22 -0.51 4.44 5.38 2hfbB1 PRO 242 HB2 0.36 -0.08 0.12 -0.04 2.28 2.64 2hfbB1 PRO 242 HB3 0.23 0.07 0.16 -0.04 2.02 2.43 2hfbB1 PRO 242 HG2 -0.00 -0.08 0.16 -0.04 2.03 2.07 2hfbB1 PRO 242 HG3 -0.20 0.01 0.09 -0.04 2.03 1.89 2hfbB1 PRO 242 HD2 -0.10 0.11 0.29 -0.04 3.68 3.94 2hfbB1 PRO 242 HD3 -0.15 0.10 0.17 -0.04 3.65 3.73 2hfbB1 ASN 243 H -0.51 0.46 0.31 -0.55 8.53 8.24 2hfbB1 ASN 243 HA -0.55 0.05 0.51 -0.75 4.76 4.02 2hfbB1 ASN 243 HB2 -0.17 0.11 -0.46 -0.04 2.88 2.32 2hfbB1 ASN 243 HB3 -0.19 0.03 -0.09 -0.04 2.79 2.50 2hfbB1 ASN 243 HD21 0.10 -0.20 0.17 -0.04 7.03 7.06 2hfbB1 ASN 243 HD22 0.03 0.51 0.40 -0.04 7.74 8.64 2hfbB1 GLY 244 H -0.37 0.04 0.20 -0.55 8.43 7.75 2hfbB1 GLY 244 HA2 -0.65 0.33 0.54 -0.51 4.01 3.73 2hfbB1 GLY 244 HA3 -2.90 -0.11 0.40 -0.51 4.01 0.89 2hfbB1 SER 245 H -0.50 0.23 0.39 -0.55 8.46 8.04 2hfbB1 SER 245 HA -0.14 0.17 0.34 -0.75 4.49 4.10 2hfbB1 SER 245 HB2 -0.03 0.10 0.14 -0.04 3.95 4.11 2hfbB1 SER 245 HB3 -0.11 0.11 0.20 -0.04 3.93 4.08 2hfbB1 TRP 246 H -0.51 -0.00 -0.32 -0.55 7.97 6.58 2hfbB1 TRP 246 HA 0.12 0.16 0.54 -0.75 4.62 4.68 2hfbB1 TRP 246 HB2 0.12 0.02 0.01 -0.04 3.23 3.34 2hfbB1 TRP 246 HB3 0.14 0.00 0.07 -0.04 3.23 3.40 2hfbB1 TRP 246 HD1 0.28 0.05 -0.25 -0.04 7.22 7.25 2hfbB1 TRP 246 HE1 0.43 0.03 0.00 -0.04 10.20 10.62 2hfbB1 TRP 246 HE3 0.21 0.02 0.05 -0.04 7.59 7.83 2hfbB1 TRP 246 HZ2 0.55 0.04 0.05 -0.04 7.44 8.04 2hfbB1 TRP 246 HZ3 0.49 0.03 -0.01 -0.04 7.13 7.60 2hfbB1 TRP 246 HH2 0.63 0.05 -0.02 -0.04 7.19 7.81 2hfbB1 ALA 247 H -0.50 0.32 -0.24 -0.55 8.40 7.44 2hfbB1 ALA 247 HA 0.29 -0.04 0.30 -0.75 4.34 4.14 2hfbB1 ALA 247 HB3 -0.33 0.04 -0.00 -0.04 1.41 1.08 2hfbB1 ILE 248 H 0.06 0.24 -0.39 -0.55 8.25 7.61 2hfbB1 ILE 248 HA -0.00 0.02 0.23 -0.75 4.18 3.68 2hfbB1 ILE 248 HB 0.16 0.04 0.04 -0.04 1.89 2.08 2hfbB1 ILE 248 HG12 0.03 0.01 -0.03 -0.04 1.49 1.45 2hfbB1 ILE 248 HG13 0.02 0.02 -0.21 -0.04 1.21 0.99 2hfbB1 ILE 248 HG23 0.05 0.08 0.03 -0.04 0.93 1.05 2hfbB1 ILE 248 HD13 0.06 -0.01 0.01 -0.04 0.88 0.89 2hfbB1 THR 249 H 0.08 0.26 -0.17 -0.55 8.28 7.90 2hfbB1 THR 249 HA 0.02 0.06 0.41 -0.75 4.39 4.12 2hfbB1 THR 249 HB 0.10 0.03 0.11 -0.04 4.32 4.53 2hfbB1 THR 249 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.20 2hfbB1 ALA 250 H 0.09 0.37 -0.10 -0.55 8.40 8.21 2hfbB1 ALA 250 HA 0.05 0.12 0.73 -0.75 4.34 4.48 2hfbB1 ALA 250 HB3 0.10 -0.01 0.05 -0.04 1.41 1.51 2hfbB1 ILE 251 H -0.02 0.48 -0.01 -0.55 8.25 8.15 2hfbB1 ILE 251 HA -0.02 0.01 0.48 -0.75 4.18 3.90 2hfbB1 ILE 251 HB -0.05 0.11 0.10 -0.04 1.89 2.00 2hfbB1 ILE 251 HG12 0.09 0.05 0.01 -0.04 1.49 1.59 2hfbB1 ILE 251 HG13 -0.11 -0.11 -0.02 -0.04 1.21 0.93 2hfbB1 ILE 251 HG23 0.02 0.01 -0.21 -0.04 0.93 0.71 2hfbB1 ILE 251 HD13 -0.42 -0.01 -0.18 -0.04 0.88 0.23 2hfbB1 ASN 252 H -0.01 0.72 -0.05 -0.55 8.53 8.64 2hfbB1 ASN 252 HA -0.05 0.02 0.24 -0.75 4.76 4.22 2hfbB1 ASN 252 HB2 -0.01 0.20 0.12 -0.04 2.88 3.15 2hfbB1 ASN 252 HB3 -0.02 0.02 -0.00 -0.04 2.79 2.74 2hfbB1 ASN 252 HD21 -0.03 -0.03 0.00 -0.04 7.03 6.92 2hfbB1 ASN 252 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.67 2hfbB1 GLU 253 H -0.01 0.26 -0.33 -0.55 8.60 7.97 2hfbB1 GLU 253 HA -0.02 0.07 0.51 -0.75 4.29 4.10 2hfbB1 GLU 253 HB2 0.01 0.08 0.16 -0.04 2.09 2.30 2hfbB1 GLU 253 HB3 0.00 -0.04 0.00 -0.04 1.99 1.92 2hfbB1 GLU 253 HG2 0.00 -0.05 0.07 -0.04 2.34 2.32 2hfbB1 GLU 253 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.35 2hfbB1 GLN 254 H -0.02 0.44 -0.32 -0.55 8.47 8.02 2hfbB1 GLN 254 HA -0.01 -0.01 0.46 -0.75 4.36 4.04 2hfbB1 GLN 254 HB2 -0.02 0.17 0.11 -0.04 2.15 2.37 2hfbB1 GLN 254 HB3 -0.01 -0.06 0.05 -0.04 2.02 1.95 2hfbB1 GLN 254 HG2 0.00 -0.04 0.00 -0.04 2.40 2.32 2hfbB1 GLN 254 HG3 -0.00 0.11 0.02 -0.04 2.39 2.48 2hfbB1 GLN 254 HE21 -0.01 -0.09 -0.02 -0.04 6.97 6.80 2hfbB1 GLN 254 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.64 2hfbB1 LYS 255 H -0.05 0.29 -0.63 -0.55 8.42 7.48 2hfbB1 LYS 255 HA -0.08 0.05 0.34 -0.75 4.32 3.88 2hfbB1 LYS 255 HB2 -0.03 0.07 -0.13 -0.04 1.87 1.74 2hfbB1 LYS 255 HB3 -0.04 -0.07 0.09 -0.04 1.79 1.73 2hfbB1 LYS 255 HG2 -0.04 -0.01 0.04 -0.04 1.46 1.42 2hfbB1 LYS 255 HG3 -0.03 0.18 -0.08 -0.04 1.46 1.49 2hfbB1 LYS 255 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 2hfbB1 LYS 255 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.57 2hfbB1 LYS 255 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 2hfbB1 LYS 255 HE3 -0.01 0.05 0.03 -0.04 2.99 3.01 2hfbB1 PRO 256 HA -0.15 0.20 0.66 -0.51 4.44 4.64 2hfbB1 PRO 256 HB2 -1.29 -0.03 -0.03 -0.04 2.28 0.88 2hfbB1 PRO 256 HB3 -0.53 0.07 0.12 -0.04 2.02 1.64 2hfbB1 PRO 256 HG2 -0.38 0.03 0.12 -0.04 2.03 1.76 2hfbB1 PRO 256 HG3 -0.35 -0.05 -0.02 -0.04 2.03 1.57 2hfbB1 PRO 256 HD2 -0.14 0.08 0.18 -0.04 3.68 3.76 2hfbB1 PRO 256 HD3 -0.14 0.19 -0.08 -0.04 3.65 3.58 2hfbB1 ASN 257 H 0.00 0.29 0.16 -0.55 8.53 8.44 2hfbB1 ASN 257 HA -0.02 0.10 0.66 -0.75 4.76 4.75 2hfbB1 ASN 257 HB2 0.04 0.04 0.19 -0.04 2.88 3.11 2hfbB1 ASN 257 HB3 0.11 0.02 0.24 -0.04 2.79 3.12 2hfbB1 ASN 257 HD21 0.03 -0.06 0.03 -0.04 7.03 6.99 2hfbB1 ASN 257 HD22 0.06 0.01 0.09 -0.04 7.74 7.86 2hfbB1 PHE 258 H -0.30 0.51 -0.63 -0.55 8.34 7.37 2hfbB1 PHE 258 HA -0.02 0.01 0.31 -0.75 4.62 4.17 2hfbB1 PHE 258 HB2 -0.01 -0.19 0.11 -0.04 3.15 3.02 2hfbB1 PHE 258 HB3 -0.03 0.23 0.03 -0.04 3.06 3.25 2hfbB1 PHE 258 HD2 -0.07 0.13 -0.38 -0.04 7.28 6.91 2hfbB1 PHE 258 HE2 -0.28 0.15 -0.20 -0.04 7.38 7.00 2hfbB1 PHE 258 HZ -0.96 0.08 -0.25 -0.04 7.32 6.15 2hfbB1 LYS 259 H 0.18 0.08 0.09 -0.55 8.42 8.22 2hfbB1 LYS 259 HA -0.03 0.11 0.71 -0.75 4.32 4.35 2hfbB1 LYS 259 HB2 0.10 -0.06 0.10 -0.04 1.87 1.96 2hfbB1 LYS 259 HB3 0.04 0.14 0.03 -0.04 1.79 1.96 2hfbB1 LYS 259 HG2 0.03 -0.05 -0.04 -0.04 1.46 1.36 2hfbB1 LYS 259 HG3 0.04 0.00 0.01 -0.04 1.46 1.47 2hfbB1 LYS 259 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 2hfbB1 LYS 259 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 2hfbB1 LYS 259 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 2hfbB1 LYS 259 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2hfbB1 ILE 260 H -0.04 0.11 0.20 -0.55 8.25 7.97 2hfbB1 ILE 260 HA 0.21 0.12 0.69 -0.75 4.18 4.44 2hfbB1 ILE 260 HB 0.05 -0.05 -0.01 -0.04 1.89 1.84 2hfbB1 ILE 260 HG12 -0.06 0.00 -0.02 -0.04 1.49 1.38 2hfbB1 ILE 260 HG13 -0.22 0.08 0.02 -0.04 1.21 1.05 2hfbB1 ILE 260 HG23 0.35 0.00 -0.02 -0.04 0.93 1.22 2hfbB1 ILE 260 HD13 -0.05 -0.02 0.10 -0.04 0.88 0.87 2hfbB1 GLY 261 H -0.02 0.29 0.33 -0.55 8.43 8.48 2hfbB1 GLY 261 HA2 -0.31 0.24 0.93 -0.51 4.01 4.36 2hfbB1 GLY 261 HA3 -0.98 0.02 0.27 -0.51 4.01 2.80 2hfbB1 THR 262 H -0.31 0.26 0.27 -0.55 8.28 7.95 2hfbB1 THR 262 HA -0.41 0.39 1.14 -0.75 4.39 4.76 2hfbB1 THR 262 HB -0.35 0.01 -0.08 -0.04 4.32 3.86 2hfbB1 THR 262 HG23 -0.63 -0.04 -0.29 -0.04 1.22 0.21 2hfbB1 PHE 263 H -0.46 0.82 0.30 -0.55 8.34 8.44 2hfbB1 PHE 263 HA -0.05 0.18 0.22 -0.75 4.62 4.22 2hfbB1 PHE 263 HB2 -0.05 0.02 0.12 -0.04 3.15 3.20 2hfbB1 PHE 263 HB3 0.03 0.05 0.10 -0.04 3.06 3.20 2hfbB1 PHE 263 HD2 -0.03 0.01 -0.15 -0.04 7.28 7.07 2hfbB1 PHE 263 HE2 -0.72 -0.00 -0.11 -0.04 7.38 6.51 2hfbB1 PHE 263 HZ -0.19 0.03 -0.09 -0.04 7.32 7.03 2hfbB1 ILE 265 HA 0.28 -0.04 0.17 -0.75 4.18 3.84 2hfbB1 ILE 265 HB 0.03 0.05 0.22 -0.04 1.89 2.15 2hfbB1 ILE 265 HG12 -0.44 0.01 0.02 -0.04 1.49 1.04 2hfbB1 ILE 265 HG13 0.06 -0.01 0.04 -0.04 1.21 1.26 2hfbB1 ILE 265 HG23 0.05 0.04 -0.05 -0.04 0.93 0.92 2hfbB1 ILE 265 HD13 -0.03 -0.03 -0.01 -0.04 0.88 0.77 2hfbB1 PRO 266 HA 0.07 -0.04 0.47 -0.51 4.44 4.43 2hfbB1 PRO 266 HB2 0.06 -0.08 -0.47 -0.04 2.28 1.74 2hfbB1 PRO 266 HB3 0.03 0.08 -0.07 -0.04 2.02 2.01 2hfbB1 PRO 266 HG2 0.32 0.08 -0.41 -0.04 2.03 1.98 2hfbB1 PRO 266 HG3 0.07 0.19 -0.13 -0.04 2.03 2.12 2hfbB1 PRO 266 HD2 0.52 0.06 0.05 -0.04 3.68 4.27 2hfbB1 PRO 266 HD3 0.27 0.15 0.06 -0.04 3.65 4.09 2hfbB1 GLY 267 H -0.06 0.06 -0.05 -0.55 8.43 7.84 2hfbB1 GLY 267 HA2 0.02 0.20 0.68 -0.51 4.01 4.40 2hfbB1 GLY 267 HA3 -0.16 0.08 0.25 -0.51 4.01 3.67 2hfbB1 LYS 268 H -0.80 0.40 0.23 -0.55 8.42 7.68 2hfbB1 LYS 268 HA -2.84 -0.04 0.35 -0.75 4.32 1.03 2hfbB1 LYS 268 HB2 -1.19 0.19 0.23 -0.04 1.87 1.06 2hfbB1 LYS 268 HB3 -0.61 -0.02 0.07 -0.04 1.79 1.20 2hfbB1 LYS 268 HG2 -0.46 -0.05 0.03 -0.04 1.46 0.94 2hfbB1 LYS 268 HG3 -1.36 -0.04 0.11 -0.04 1.46 0.14 2hfbB1 LYS 268 HD2 0.18 0.06 0.07 -0.04 1.69 1.96 2hfbB1 LYS 268 HD3 -0.12 0.00 0.04 -0.04 1.68 1.56 2hfbB1 LYS 268 HE2 0.09 -0.01 0.01 -0.04 2.99 3.03 2hfbB1 LYS 268 HE3 0.07 -0.05 0.02 -0.04 2.99 2.99 2hfbB1 GLU 269 H -0.41 0.06 -0.48 -0.55 8.60 7.22 2hfbB1 GLU 269 HA -0.22 0.10 0.71 -0.75 4.29 4.13 2hfbB1 GLU 269 HB2 -0.16 0.13 0.01 -0.04 2.09 2.02 2hfbB1 GLU 269 HB3 -0.14 -0.09 0.16 -0.04 1.99 1.89 2hfbB1 GLU 269 HG2 -0.19 0.07 -0.17 -0.04 2.34 2.01 2hfbB1 GLU 269 HG3 -0.30 -0.17 -0.46 -0.04 2.34 1.38 2hfbB1 LYS 270 H -0.11 0.05 0.12 -0.55 8.42 7.93 2hfbB1 LYS 270 HA -0.09 0.29 0.54 -0.75 4.32 4.31 2hfbB1 LYS 270 HB2 -0.07 -0.01 0.09 -0.04 1.87 1.84 2hfbB1 LYS 270 HB3 -0.06 0.01 0.08 -0.04 1.79 1.78 2hfbB1 LYS 270 HG2 -0.07 -0.04 0.03 -0.04 1.46 1.34 2hfbB1 LYS 270 HG3 -0.05 0.01 0.05 -0.04 1.46 1.42 2hfbB1 LYS 270 HD2 -0.06 0.03 0.08 -0.04 1.69 1.70 2hfbB1 LYS 270 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.59 2hfbB1 LYS 270 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 2hfbB1 LYS 270 HE3 -0.04 0.00 0.04 -0.04 2.99 2.95 2hfbB1 GLY 271 H -0.07 0.16 0.23 -0.55 8.43 8.20 2hfbB1 GLY 271 HA2 -0.10 0.04 0.40 -0.51 4.01 3.84 2hfbB1 GLY 271 HA3 -0.09 0.03 0.41 -0.51 4.01 3.85 2hfbB1 GLN 272 H -0.10 0.17 -0.38 -0.55 8.47 7.62 2hfbB1 GLN 272 HA -0.10 0.19 0.81 -0.75 4.36 4.50 2hfbB1 GLN 272 HB2 -0.17 0.16 -0.01 -0.04 2.15 2.08 2hfbB1 GLN 272 HB3 -0.12 -0.05 0.19 -0.04 2.02 2.00 2hfbB1 GLN 272 HG2 -0.10 0.04 -0.04 -0.04 2.40 2.26 2hfbB1 GLN 272 HG3 -0.13 0.26 -0.23 -0.04 2.39 2.25 2hfbB1 GLN 272 HE21 -0.11 -0.01 -0.01 -0.04 6.97 6.80 2hfbB1 GLN 272 HE22 -0.09 0.03 -0.03 -0.04 7.69 7.56 2hfbB1 SER 273 H -0.09 -0.05 -0.11 -0.55 8.46 7.67 2hfbB1 SER 273 HA 0.01 0.10 0.52 -0.75 4.49 4.37 2hfbB1 SER 273 HB2 0.00 0.09 -0.08 -0.04 3.95 3.92 2hfbB1 SER 273 HB3 0.01 0.03 0.02 -0.04 3.93 3.96 2hfbB1 LEU 274 H 0.04 0.53 0.29 -0.55 8.37 8.68 2hfbB1 LEU 274 HA -0.02 0.19 1.00 -0.75 4.35 4.76 2hfbB1 LEU 274 HB2 0.04 -0.03 0.03 -0.04 1.64 1.64 2hfbB1 LEU 274 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.52 2hfbB1 LEU 274 HG 0.02 0.25 -0.13 -0.04 1.64 1.74 2hfbB1 LEU 274 HD13 0.04 -0.06 -0.22 -0.04 0.93 0.65 2hfbB1 LEU 274 HD23 -0.03 0.03 -0.24 -0.04 0.89 0.60 2hfbB1 THR 275 H -0.06 0.53 0.30 -0.55 8.28 8.50 2hfbB1 THR 275 HA -0.07 0.25 1.06 -0.75 4.39 4.87 2hfbB1 THR 275 HB -0.08 0.14 -0.11 -0.04 4.32 4.23 2hfbB1 THR 275 HG23 -0.25 -0.01 -0.10 -0.04 1.22 0.81 2hfbB1 VAL 276 H -0.18 0.11 0.17 -0.55 8.24 7.79 2hfbB1 VAL 276 HA -0.27 0.49 1.00 -0.75 4.13 4.60 2hfbB1 VAL 276 HB -0.18 0.00 -0.15 -0.04 2.12 1.75 2hfbB1 VAL 276 HG13 -0.49 -0.03 -0.02 -0.04 0.97 0.39 2hfbB1 VAL 276 HG23 -0.43 0.03 -0.25 -0.04 0.95 0.25 2hfbB1 GLY 277 H -0.37 0.77 0.19 -0.55 8.43 8.47 2hfbB1 GLY 277 HA2 -0.69 -0.12 0.28 -0.51 4.01 2.97 2hfbB1 GLY 277 HA3 -0.02 0.47 0.40 -0.51 4.01 4.35 2hfbB1 ALA 278 H 0.29 0.22 0.20 -0.55 8.40 8.56 2hfbB1 ALA 278 HA 0.42 0.19 0.35 -0.75 4.34 4.54 2hfbB1 ALA 278 HB3 0.49 -0.03 0.08 -0.04 1.41 1.91 2hfbB1 GLY 279 H 0.12 0.13 0.10 -0.55 8.43 8.24 2hfbB1 GLY 279 HA2 0.28 0.23 0.52 -0.51 4.01 4.53 2hfbB1 GLY 279 HA3 0.11 0.02 0.28 -0.51 4.01 3.92 2hfbB1 ASP 280 H 0.28 0.48 0.26 -0.55 8.40 8.87 2hfbB1 ASP 280 HA 0.57 0.05 0.67 -0.75 4.63 5.16 2hfbB1 ASP 280 HB2 0.35 -0.04 0.00 -0.04 2.71 2.98 2hfbB1 ASP 280 HB3 0.31 0.07 -0.07 -0.04 2.70 2.96 2hfbB1 LEU 281 H 0.20 0.13 0.03 -0.55 8.37 8.19 2hfbB1 LEU 281 HA 0.11 0.04 0.65 -0.75 4.35 4.40 2hfbB1 LEU 281 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 2hfbB1 LEU 281 HB3 -0.13 0.01 0.10 -0.04 1.64 1.57 2hfbB1 LEU 281 HG -0.79 0.04 -0.29 -0.04 1.64 0.56 2hfbB1 LEU 281 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.84 2hfbB1 LEU 281 HD23 -1.34 0.02 -0.11 -0.04 0.89 -0.58 2hfbB1 ALA 282 H 0.31 0.16 0.17 -0.55 8.40 8.49 2hfbB1 ALA 282 HA 0.21 0.29 0.81 -0.75 4.34 4.90 2hfbB1 ALA 282 HB3 0.10 0.01 -0.29 -0.04 1.41 1.19 2hfbB1 TRP 283 H 0.30 0.29 0.20 -0.55 7.97 8.21 2hfbB1 TRP 283 HA 0.04 0.27 0.76 -0.75 4.62 4.93 2hfbB1 TRP 283 HB2 0.39 0.07 0.08 -0.04 3.23 3.73 2hfbB1 TRP 283 HB3 0.11 0.03 -0.17 -0.04 3.23 3.15 2hfbB1 TRP 283 HD1 0.04 0.17 -0.46 -0.04 7.22 6.92 2hfbB1 TRP 283 HE1 -0.06 -0.08 -0.07 -0.04 10.20 9.94 2hfbB1 TRP 283 HE3 -0.08 -0.01 -0.13 -0.04 7.59 7.33 2hfbB1 TRP 283 HZ2 -0.83 -0.05 -0.10 -0.04 7.44 6.41 2hfbB1 TRP 283 HZ3 -0.98 0.13 -0.20 -0.04 7.13 6.04 2hfbB1 TRP 283 HH2 -1.11 0.04 -0.12 -0.04 7.19 5.96 2hfbB1 SER 284 H -0.08 0.46 0.33 -0.55 8.46 8.63 2hfbB1 SER 284 HA -0.05 0.20 0.88 -0.75 4.49 4.77 2hfbB1 SER 284 HB2 -1.05 -0.04 0.09 -0.04 3.95 2.91 2hfbB1 SER 284 HB3 -1.11 0.08 0.09 -0.04 3.93 2.94 2hfbB1 ILE 285 H 0.03 0.24 0.21 -0.55 8.25 8.17 2hfbB1 ILE 285 HA 0.06 0.12 0.80 -0.75 4.18 4.41 2hfbB1 ILE 285 HB 0.14 -0.07 0.03 -0.04 1.89 1.96 2hfbB1 ILE 285 HG12 0.16 -0.03 -0.16 -0.04 1.49 1.42 2hfbB1 ILE 285 HG13 0.18 0.01 -0.07 -0.04 1.21 1.30 2hfbB1 ILE 285 HG23 0.11 0.06 -0.03 -0.04 0.93 1.02 2hfbB1 ILE 285 HD13 0.20 -0.01 -0.23 -0.04 0.88 0.80 2hfbB1 SER 286 H 0.10 0.81 0.44 -0.55 8.46 9.27 2hfbB1 SER 286 HA 0.28 0.34 0.83 -0.75 4.49 5.18 2hfbB1 SER 286 HB2 0.08 0.15 0.11 -0.04 3.95 4.24 2hfbB1 SER 286 HB3 0.05 0.24 0.43 -0.04 3.93 4.61 2hfbB1 ALA 287 H 0.15 0.47 -0.07 -0.55 8.40 8.40 2hfbB1 ALA 287 HA 0.08 0.11 0.73 -0.75 4.34 4.51 2hfbB1 ALA 287 HB3 0.09 0.04 -0.05 -0.04 1.41 1.45 2hfbB1 THR 288 H 0.01 0.08 -0.22 -0.55 8.28 7.61 2hfbB1 THR 288 HA -0.02 0.26 0.93 -0.75 4.39 4.80 2hfbB1 THR 288 HB -0.05 -0.00 0.10 -0.04 4.32 4.32 2hfbB1 THR 288 HG23 -0.06 0.01 -0.11 -0.04 1.22 1.02 2hfbB1 THR 289 H -0.00 0.09 -0.37 -0.55 8.28 7.44 2hfbB1 THR 289 HA -0.09 -0.03 0.46 -0.75 4.39 3.98 2hfbB1 THR 289 HB 0.01 0.29 0.13 -0.04 4.32 4.70 2hfbB1 THR 289 HG23 -0.04 0.10 -0.34 -0.04 1.22 0.90 2hfbB1 LYS 290 H -0.13 0.09 0.24 -0.55 8.42 8.07 2hfbB1 LYS 290 HA -0.05 0.06 0.66 -0.75 4.32 4.23 2hfbB1 LYS 290 HB2 -0.42 -0.02 0.12 -0.04 1.87 1.52 2hfbB1 LYS 290 HB3 -0.06 0.01 -0.03 -0.04 1.79 1.67 2hfbB1 LYS 290 HG2 -0.05 0.07 0.16 -0.04 1.46 1.60 2hfbB1 LYS 290 HG3 -0.03 0.00 0.09 -0.04 1.46 1.48 2hfbB1 LYS 290 HD2 0.08 -0.00 0.04 -0.04 1.69 1.77 2hfbB1 LYS 290 HD3 0.08 -0.03 0.08 -0.04 1.68 1.77 2hfbB1 LYS 290 HE2 -0.00 0.05 0.06 -0.04 2.99 3.06 2hfbB1 LYS 290 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 2hfbB1 HIS 291 H 0.05 0.11 0.06 -0.55 8.41 8.09 2hfbB1 HIS 291 HA 0.03 0.02 0.39 -0.75 4.63 4.30 2hfbB1 HIS 291 HB2 0.03 -0.03 0.13 -0.04 3.26 3.35 2hfbB1 HIS 291 HB3 0.02 0.03 0.04 -0.04 3.20 3.24 2hfbB1 HIS 291 HD2 0.01 -0.11 -0.04 -0.04 6.97 6.79 2hfbB1 HIS 291 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.62 2hfbB1 PRO 292 HA 0.06 -0.06 0.10 -0.51 4.44 4.03 2hfbB1 PRO 292 HB2 0.07 0.00 0.01 -0.04 2.28 2.32 2hfbB1 PRO 292 HB3 0.04 0.16 0.03 -0.04 2.02 2.20 2hfbB1 PRO 292 HG2 0.05 0.04 -0.03 -0.04 2.03 2.05 2hfbB1 PRO 292 HG3 0.02 0.31 -0.08 -0.04 2.03 2.24 2hfbB1 PRO 292 HD2 0.07 0.00 0.07 -0.04 3.68 3.78 2hfbB1 PRO 292 HD3 0.05 0.08 0.10 -0.04 3.65 3.84 2hfbB1 LYS 293 H 0.09 0.17 -0.18 -0.55 8.42 7.95 2hfbB1 LYS 293 HA 0.10 0.07 0.65 -0.75 4.32 4.39 2hfbB1 LYS 293 HB2 0.08 0.02 -0.01 -0.04 1.87 1.92 2hfbB1 LYS 293 HB3 0.08 0.04 0.06 -0.04 1.79 1.93 2hfbB1 LYS 293 HG2 0.07 0.01 0.07 -0.04 1.46 1.56 2hfbB1 LYS 293 HG3 0.06 -0.01 0.02 -0.04 1.46 1.50 2hfbB1 LYS 293 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 2hfbB1 LYS 293 HD3 0.05 0.02 0.02 -0.04 1.68 1.73 2hfbB1 LYS 293 HE2 0.05 -0.00 0.01 -0.04 2.99 3.00 2hfbB1 LYS 293 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 2hfbB1 GLU 294 H 0.13 0.40 -0.03 -0.55 8.60 8.56 2hfbB1 GLU 294 HA 0.18 0.15 0.95 -0.75 4.29 4.81 2hfbB1 GLU 294 HB2 0.19 0.34 0.18 -0.04 2.09 2.76 2hfbB1 GLU 294 HB3 0.16 -0.04 -0.04 -0.04 1.99 2.02 2hfbB1 GLU 294 HG2 0.12 0.09 -0.01 -0.04 2.34 2.49 2hfbB1 GLU 294 HG3 0.13 -0.00 -0.09 -0.04 2.34 2.34 2hfbB1 ALA 295 H 0.10 0.10 0.08 -0.55 8.40 8.14 2hfbB1 ALA 295 HA 0.12 0.07 0.50 -0.75 4.34 4.27 2hfbB1 ALA 295 HB3 0.09 0.03 0.12 -0.04 1.41 1.61 2hfbB1 ASN 296 H 0.16 0.38 -0.14 -0.55 8.53 8.38 2hfbB1 ASN 296 HA 0.23 0.01 0.31 -0.75 4.76 4.55 2hfbB1 ASN 296 HB2 0.17 0.21 0.13 -0.04 2.88 3.35 2hfbB1 ASN 296 HB3 0.26 -0.00 -0.04 -0.04 2.79 2.98 2hfbB1 ASN 296 HD21 0.13 -0.02 -0.04 -0.04 7.03 7.06 2hfbB1 ASN 296 HD22 0.12 0.15 0.03 -0.04 7.74 8.00 2hfbB1 ALA 297 H 0.19 0.18 -0.38 -0.55 8.40 7.85 2hfbB1 ALA 297 HA 0.18 0.00 0.29 -0.75 4.34 4.07 2hfbB1 ALA 297 HB3 0.22 0.03 0.08 -0.04 1.41 1.70 2hfbB1 PHE 298 H 0.36 0.42 -0.31 -0.55 8.34 8.26 2hfbB1 PHE 298 HA 0.21 0.05 0.53 -0.75 4.62 4.65 2hfbB1 PHE 298 HB2 -0.29 0.00 0.05 -0.04 3.15 2.87 2hfbB1 PHE 298 HB3 -0.05 0.15 0.09 -0.04 3.06 3.21 2hfbB1 PHE 298 HD2 -0.61 0.02 -0.07 -0.04 7.28 6.58 2hfbB1 PHE 298 HE2 -0.57 -0.05 -0.11 -0.04 7.38 6.60 2hfbB1 PHE 298 HZ -0.34 -0.05 -0.10 -0.04 7.32 6.79 2hfbB1 VAL 299 H 0.16 0.54 -0.13 -0.55 8.24 8.26 2hfbB1 VAL 299 HA 0.14 -0.00 0.33 -0.75 4.13 3.84 2hfbB1 VAL 299 HB 0.02 -0.00 0.13 -0.04 2.12 2.22 2hfbB1 VAL 299 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.67 2hfbB1 VAL 299 HG23 0.28 0.02 -0.09 -0.04 0.95 1.13 2hfbB1 GLU 300 H -0.49 0.32 0.02 -0.55 8.60 7.90 2hfbB1 GLU 300 HA -0.77 -0.07 0.35 -0.75 4.29 3.05 2hfbB1 GLU 300 HB2 -0.15 -0.10 0.02 -0.04 2.09 1.82 2hfbB1 GLU 300 HB3 0.02 0.15 0.02 -0.04 1.99 2.13 2hfbB1 GLU 300 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.21 2hfbB1 GLU 300 HG3 0.14 -0.11 -0.06 -0.04 2.34 2.27 2hfbB1 TYR 301 H 0.15 0.31 -0.78 -0.55 8.29 7.42 2hfbB1 TYR 301 HA 0.02 -0.11 -0.05 -0.75 4.56 3.66 2hfbB1 TYR 301 HB2 0.30 0.05 0.11 -0.04 3.06 3.48 2hfbB1 TYR 301 HB3 0.24 0.20 0.23 -0.04 2.98 3.61 2hfbB1 TYR 301 HD2 0.04 0.03 0.03 -0.04 7.15 7.22 2hfbB1 TYR 301 HE2 0.06 -0.04 -0.01 -0.04 6.85 6.82 2hfbB1 THR 303 HA 0.01 -0.15 0.23 -0.75 4.39 3.73 2hfbB1 THR 303 HB -0.13 -0.06 0.08 -0.04 4.32 4.17 2hfbB1 THR 303 HG23 -0.30 -0.00 -0.08 -0.04 1.22 0.80 2hfbB1 ARG 304 H -0.19 0.53 -0.67 -0.55 8.46 7.58 2hfbB1 ARG 304 HA -0.10 0.05 0.48 -0.75 4.34 4.02 2hfbB1 ARG 304 HB2 -0.26 -0.13 0.13 -0.04 1.90 1.59 2hfbB1 ARG 304 HB3 -0.14 -0.12 0.08 -0.04 1.80 1.59 2hfbB1 ARG 304 HG2 -0.11 -0.06 -0.12 -0.04 1.67 1.34 2hfbB1 ARG 304 HG3 -0.27 0.37 0.02 -0.04 1.67 1.74 2hfbB1 ARG 304 HD2 -0.40 -0.02 0.01 -0.04 3.22 2.76 2hfbB1 ARG 304 HD3 -0.13 -0.08 -0.02 -0.04 3.22 2.95 2hfbB1 PRO 305 HA -0.07 0.14 0.36 -0.51 4.44 4.36 2hfbB1 PRO 305 HB2 -0.05 -0.16 0.15 -0.04 2.28 2.18 2hfbB1 PRO 305 HB3 -0.05 0.29 0.19 -0.04 2.02 2.41 2hfbB1 PRO 305 HG2 -0.05 -0.10 0.12 -0.04 2.03 1.96 2hfbB1 PRO 305 HG3 -0.06 0.32 0.18 -0.04 2.03 2.43 2hfbB1 PRO 305 HD2 -0.07 -0.04 0.24 -0.04 3.68 3.77 2hfbB1 PRO 305 HD3 -0.07 0.26 0.28 -0.04 3.65 4.08 2hfbB1 GLU 306 H -0.08 0.05 -0.16 -0.55 8.60 7.87 2hfbB1 GLU 306 HA -0.03 0.06 0.25 -0.75 4.29 3.81 2hfbB1 GLU 306 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.05 2hfbB1 GLU 306 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.94 2hfbB1 GLU 306 HG2 -0.10 0.08 -0.23 -0.04 2.34 2.05 2hfbB1 GLU 306 HG3 -0.04 -0.03 -0.07 -0.04 2.34 2.16 2hfbB1 VAL 307 H -0.13 0.33 -0.51 -0.55 8.24 7.38 2hfbB1 VAL 307 HA -0.04 0.02 0.64 -0.75 4.13 4.00 2hfbB1 VAL 307 HB -0.30 0.31 0.18 -0.04 2.12 2.27 2hfbB1 VAL 307 HG13 -0.05 -0.04 0.04 -0.04 0.97 0.87 2hfbB1 VAL 307 HG23 -0.35 -0.05 -0.09 -0.04 0.95 0.43 2hfbB1 GLN 309 HA 0.08 -0.10 0.31 -0.75 4.36 3.90 2hfbB1 GLN 309 HB2 -0.00 0.22 0.10 -0.04 2.15 2.43 2hfbB1 GLN 309 HB3 0.02 0.12 -0.08 -0.04 2.02 2.04 2hfbB1 GLN 309 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.33 2hfbB1 GLN 309 HG3 0.05 -0.05 -0.09 -0.04 2.39 2.26 2hfbB1 GLN 309 HE21 0.05 0.25 0.07 -0.04 6.97 7.30 2hfbB1 GLN 309 HE22 0.15 -0.09 0.05 -0.04 7.69 7.76 2hfbB1 LYS 310 H 0.05 0.54 -0.42 -0.55 8.42 8.03 2hfbB1 LYS 310 HA 0.05 -0.03 0.39 -0.75 4.32 3.97 2hfbB1 LYS 310 HB2 0.06 0.22 0.23 -0.04 1.87 2.33 2hfbB1 LYS 310 HB3 0.09 -0.10 0.04 -0.04 1.79 1.78 2hfbB1 LYS 310 HG2 0.05 -0.06 0.03 -0.04 1.46 1.43 2hfbB1 LYS 310 HG3 0.05 0.03 0.03 -0.04 1.46 1.53 2hfbB1 LYS 310 HD2 0.09 0.04 -0.02 -0.04 1.69 1.75 2hfbB1 LYS 310 HD3 0.07 -0.09 -0.06 -0.04 1.68 1.55 2hfbB1 LYS 310 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 2hfbB1 LYS 310 HE3 0.07 0.05 -0.05 -0.04 2.99 3.02 2hfbB1 TYR 311 H 0.17 0.49 -0.01 -0.55 8.29 8.39 2hfbB1 TYR 311 HA 0.01 -0.05 0.29 -0.75 4.56 4.05 2hfbB1 TYR 311 HB2 -0.05 0.00 -0.01 -0.04 3.06 2.96 2hfbB1 TYR 311 HB3 -0.03 0.10 -0.08 -0.04 2.98 2.93 2hfbB1 TYR 311 HD2 0.02 0.02 -0.19 -0.04 7.15 6.96 2hfbB1 TYR 311 HE2 0.05 -0.00 -0.12 -0.04 6.85 6.74 2hfbB1 TYR 312 H 0.31 0.24 -0.33 -0.55 8.29 7.96 2hfbB1 TYR 312 HA 0.04 -0.08 0.23 -0.75 4.56 3.99 2hfbB1 TYR 312 HB2 0.09 0.01 -0.00 -0.04 3.06 3.12 2hfbB1 TYR 312 HB3 0.04 0.16 0.05 -0.04 2.98 3.19 2hfbB1 TYR 312 HD2 0.06 0.08 -0.13 -0.04 7.15 7.11 2hfbB1 TYR 312 HE2 0.03 0.05 -0.26 -0.04 6.85 6.63 2hfbB1 ASP 313 H 0.11 0.72 -0.18 -0.55 8.40 8.50 2hfbB1 ASP 313 HA -0.06 -0.03 0.25 -0.75 4.63 4.04 2hfbB1 ASP 313 HB2 0.02 0.17 0.18 -0.04 2.71 3.03 2hfbB1 ASP 313 HB3 -0.00 -0.10 0.05 -0.04 2.70 2.61 2hfbB1 VAL 314 H -0.11 0.39 -0.39 -0.55 8.24 7.58 2hfbB1 VAL 314 HA -0.10 0.06 0.50 -0.75 4.13 3.84 2hfbB1 VAL 314 HB -0.15 0.09 0.09 -0.04 2.12 2.10 2hfbB1 VAL 314 HG13 -0.08 -0.05 -0.02 -0.04 0.97 0.78 2hfbB1 VAL 314 HG23 -0.04 -0.00 -0.01 -0.04 0.95 0.86 2hfbB1 ASP 315 H -0.31 0.43 0.06 -0.55 8.40 8.04 2hfbB1 ASP 315 HA -0.18 0.17 0.90 -0.75 4.63 4.76 2hfbB1 ASP 315 HB2 -0.54 -0.07 -0.06 -0.04 2.71 2.00 2hfbB1 ASP 315 HB3 -0.73 0.09 -0.03 -0.04 2.70 2.00 2hfbB1 GLY 316 H -0.43 0.38 0.14 -0.55 8.43 7.97 2hfbB1 GLY 316 HA2 -0.61 0.04 0.29 -0.51 4.01 3.22 2hfbB1 GLY 316 HA3 -0.19 0.09 0.37 -0.51 4.01 3.77 2hfbB1 SER 317 H 0.02 0.14 -0.54 -0.55 8.46 7.54 2hfbB1 SER 317 HA 0.13 0.07 0.49 -0.75 4.49 4.43 2hfbB1 SER 317 HB2 0.24 -0.11 -0.07 -0.04 3.95 3.97 2hfbB1 SER 317 HB3 0.23 0.17 -0.04 -0.04 3.93 4.25 2hfbB1 PRO 318 HA 0.30 0.07 0.39 -0.51 4.44 4.69 2hfbB1 PRO 318 HB2 0.04 -0.01 -0.10 -0.04 2.28 2.17 2hfbB1 PRO 318 HB3 0.07 0.09 0.10 -0.04 2.02 2.24 2hfbB1 PRO 318 HG2 0.04 0.06 0.04 -0.04 2.03 2.13 2hfbB1 PRO 318 HG3 -0.02 0.01 0.01 -0.04 2.03 2.00 2hfbB1 PRO 318 HD2 0.14 0.09 0.32 -0.04 3.68 4.19 2hfbB1 PRO 318 HD3 0.09 0.15 0.24 -0.04 3.65 4.09 2hfbB1 THR 319 H 0.15 0.22 0.20 -0.55 8.28 8.30 2hfbB1 THR 319 HA 0.17 0.12 1.07 -0.75 4.39 5.00 2hfbB1 THR 319 HB 0.14 0.00 -0.04 -0.04 4.32 4.38 2hfbB1 THR 319 HG23 -0.19 0.01 0.02 -0.04 1.22 1.02 2hfbB1 ALA 320 H -0.39 0.38 0.14 -0.55 8.40 7.98 2hfbB1 ALA 320 HA -0.89 0.20 0.78 -0.75 4.34 3.68 2hfbB1 ALA 320 HB3 -1.07 0.01 0.08 -0.04 1.41 0.38 2hfbB1 ILE 321 H -0.22 0.06 -0.07 -0.55 8.25 7.46 2hfbB1 ILE 321 HA -0.18 0.34 0.61 -0.75 4.18 4.19 2hfbB1 ILE 321 HB -0.11 -0.08 0.02 -0.04 1.89 1.68 2hfbB1 ILE 321 HG12 -0.12 -0.05 0.10 -0.04 1.49 1.39 2hfbB1 ILE 321 HG13 -0.06 0.04 -0.01 -0.04 1.21 1.15 2hfbB1 ILE 321 HG23 -0.10 0.04 -0.17 -0.04 0.93 0.67 2hfbB1 ILE 321 HD13 -0.31 -0.02 -0.11 -0.04 0.88 0.40 2hfbB1 GLU 322 H -0.11 0.41 0.32 -0.55 8.60 8.67 2hfbB1 GLU 322 HA -0.10 0.02 0.58 -0.75 4.29 4.03 2hfbB1 GLU 322 HB2 -0.08 0.12 0.16 -0.04 2.09 2.24 2hfbB1 GLU 322 HB3 -0.06 -0.04 0.06 -0.04 1.99 1.91 2hfbB1 GLU 322 HG2 -0.05 -0.06 0.01 -0.04 2.34 2.20 2hfbB1 GLU 322 HG3 -0.07 -0.09 0.13 -0.04 2.34 2.27 2hfbB1 GLY 323 H -0.07 0.09 0.19 -0.55 8.43 8.09 2hfbB1 GLY 323 HA2 -0.06 -0.05 0.27 -0.51 4.01 3.67 2hfbB1 GLY 323 HA3 -0.06 0.05 0.40 -0.51 4.01 3.89 2hfbB1 VAL 324 H -0.10 0.24 -0.01 -0.55 8.24 7.82 2hfbB1 VAL 324 HA -0.07 0.16 0.85 -0.75 4.13 4.31 2hfbB1 VAL 324 HB -0.18 0.01 -0.02 -0.04 2.12 1.89 2hfbB1 VAL 324 HG13 -0.20 -0.01 -0.16 -0.04 0.97 0.56 2hfbB1 VAL 324 HG23 -0.07 0.07 -0.21 -0.04 0.95 0.70 2hfbB1 LYS 325 H -0.06 0.16 0.08 -0.55 8.42 8.05 2hfbB1 LYS 325 HA -0.07 0.00 0.48 -0.75 4.32 3.98 2hfbB1 LYS 325 HB2 -0.02 -0.05 0.04 -0.04 1.87 1.80 2hfbB1 LYS 325 HB3 -0.02 -0.03 0.14 -0.04 1.79 1.85 2hfbB1 LYS 325 HG2 0.02 0.10 -0.19 -0.04 1.46 1.35 2hfbB1 LYS 325 HG3 -0.00 0.02 -0.08 -0.04 1.46 1.36 2hfbB1 LYS 325 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 2hfbB1 LYS 325 HD3 0.01 -0.02 0.00 -0.04 1.68 1.64 2hfbB1 LYS 325 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 2hfbB1 LYS 325 HE3 0.02 0.09 -0.04 -0.04 2.99 3.02 2hfbB1 GLN 326 H -0.08 0.05 0.16 -0.55 8.47 8.05 2hfbB1 GLN 326 HA -0.33 0.13 0.40 -0.75 4.36 3.80 2hfbB1 GLN 326 HB2 -0.05 0.02 0.11 -0.04 2.15 2.18 2hfbB1 GLN 326 HB3 0.00 -0.07 0.16 -0.04 2.02 2.07 2hfbB1 GLN 326 HG2 -0.43 0.03 -0.14 -0.04 2.40 1.82 2hfbB1 GLN 326 HG3 -0.14 0.04 0.07 -0.04 2.39 2.32 2hfbB1 GLN 326 HE21 0.19 -0.09 0.07 -0.04 6.97 7.09 2hfbB1 GLN 326 HE22 0.01 0.04 0.06 -0.04 7.69 7.75 2hfbB1 ALA 327 H 0.18 0.13 0.09 -0.55 8.40 8.25 2hfbB1 ALA 327 HA 0.11 0.10 0.48 -0.75 4.34 4.28 2hfbB1 ALA 327 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 2hfbB1 GLY 328 H 0.03 0.10 0.16 -0.55 8.43 8.16 2hfbB1 GLY 328 HA2 0.01 0.07 0.50 -0.51 4.01 4.07 2hfbB1 GLY 328 HA3 0.01 -0.03 0.37 -0.51 4.01 3.85 2hfbB1 GLU 329 H -0.01 0.14 0.16 -0.55 8.60 8.34 2hfbB1 GLU 329 HA -0.02 0.19 0.46 -0.75 4.29 4.17 2hfbB1 GLU 329 HB2 -0.01 0.04 0.02 -0.04 2.09 2.10 2hfbB1 GLU 329 HB3 -0.02 0.07 0.10 -0.04 1.99 2.10 2hfbB1 GLU 329 HG2 -0.01 0.02 0.10 -0.04 2.34 2.41 2hfbB1 GLU 329 HG3 -0.01 -0.12 0.08 -0.04 2.34 2.25 2hfbB1 ASP 330 H -0.00 -0.13 -0.49 -0.55 8.40 7.23 2hfbB1 ASP 330 HA -0.00 0.15 0.66 -0.75 4.63 4.68 2hfbB1 ASP 330 HB2 -0.00 -0.12 0.05 -0.04 2.71 2.60 2hfbB1 ASP 330 HB3 -0.00 0.03 -0.10 -0.04 2.70 2.58 2hfbB1 SER 331 H -0.01 0.22 -0.18 -0.55 8.46 7.95 2hfbB1 SER 331 HA -0.02 0.04 0.10 -0.75 4.49 3.85 2hfbB1 SER 331 HB2 -0.02 0.00 0.08 -0.04 3.95 3.98 2hfbB1 SER 331 HB3 -0.00 -0.11 0.12 -0.04 3.93 3.89 2hfbB1 PRO 332 HA -0.06 0.34 0.27 -0.51 4.44 4.48 2hfbB1 PRO 332 HB2 0.00 -0.01 0.01 -0.04 2.28 2.24 2hfbB1 PRO 332 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 2hfbB1 PRO 332 HG2 -0.02 0.02 0.07 -0.04 2.03 2.07 2hfbB1 PRO 332 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 2hfbB1 PRO 332 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 2hfbB1 PRO 332 HD3 -0.03 0.14 0.16 -0.04 3.65 3.88 2hfbB1 LEU 333 H -0.04 0.06 -0.29 -0.55 8.37 7.55 2hfbB1 LEU 333 HA -0.17 0.06 0.15 -0.75 4.35 3.64 2hfbB1 LEU 333 HB2 -0.03 -0.01 -0.01 -0.04 1.64 1.55 2hfbB1 LEU 333 HB3 -0.06 0.06 0.00 -0.04 1.64 1.61 2hfbB1 LEU 333 HG -0.02 -0.09 -0.06 -0.04 1.64 1.42 2hfbB1 LEU 333 HD13 0.00 0.03 -0.02 -0.04 0.93 0.90 2hfbB1 LEU 333 HD23 -0.17 -0.01 -0.04 -0.04 0.89 0.63 2hfbB1 ALA 334 H -0.05 0.56 -0.52 -0.55 8.40 7.84 2hfbB1 ALA 334 HA -0.04 -0.04 0.11 -0.75 4.34 3.62 2hfbB1 ALA 334 HB3 -0.03 0.02 -0.09 -0.04 1.41 1.26 2hfbB1 GLY 335 H -0.08 0.19 -0.25 -0.55 8.43 7.73 2hfbB1 GLY 335 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.72 2hfbB1 GLY 335 HA3 -0.01 0.34 0.27 -0.51 4.01 4.10 2hfbB1 THR 337 HA -0.12 -0.15 0.15 -0.75 4.39 3.52 2hfbB1 THR 337 HB -0.04 -0.09 0.10 -0.04 4.32 4.24 2hfbB1 THR 337 HG23 -0.06 0.00 0.01 -0.04 1.22 1.13 2hfbB1 GLU 338 H -0.08 0.33 -0.35 -0.55 8.60 7.95 2hfbB1 GLU 338 HA -0.22 0.09 0.35 -0.75 4.29 3.74 2hfbB1 GLU 338 HB2 -0.12 0.21 0.06 -0.04 2.09 2.20 2hfbB1 GLU 338 HB3 -0.42 -0.07 0.01 -0.04 1.99 1.47 2hfbB1 GLU 338 HG2 -0.52 -0.07 0.07 -0.04 2.34 1.77 2hfbB1 GLU 338 HG3 -0.19 0.03 0.03 -0.04 2.34 2.17 2hfbB1 TYR 339 H 0.00 0.11 -0.23 -0.55 8.29 7.62 2hfbB1 TYR 339 HA 0.01 0.24 0.78 -0.75 4.56 4.84 2hfbB1 TYR 339 HB2 -0.02 0.07 -0.05 -0.04 3.06 3.02 2hfbB1 TYR 339 HB3 0.01 -0.15 0.06 -0.04 2.98 2.86 2hfbB1 TYR 339 HD2 -0.01 -0.00 -0.05 -0.04 7.15 7.05 2hfbB1 TYR 339 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 2hfbB1 ALA 340 H -0.05 0.24 -0.50 -0.55 8.40 7.55 2hfbB1 ALA 340 HA 0.20 -0.04 0.36 -0.75 4.34 4.12 2hfbB1 ALA 340 HB3 -0.34 0.04 -0.06 -0.04 1.41 1.00 2hfbB1 PHE 341 H -0.45 0.15 0.12 -0.55 8.34 7.61 2hfbB1 PHE 341 HA -0.34 0.01 0.27 -0.75 4.62 3.81 2hfbB1 PHE 341 HB2 -0.12 0.22 -0.14 -0.04 3.15 3.08 2hfbB1 PHE 341 HB3 -0.21 -0.04 0.07 -0.04 3.06 2.84 2hfbB1 PHE 341 HD2 -1.15 0.08 -0.25 -0.04 7.28 5.92 2hfbB1 PHE 341 HE2 -0.33 -0.00 -0.34 -0.04 7.38 6.66 2hfbB1 PHE 341 HZ -0.10 0.13 -0.46 -0.04 7.32 6.86 2hfbB1 THR 342 H 0.14 0.44 -0.49 -0.55 8.28 7.82 2hfbB1 THR 342 HA 0.13 0.16 0.79 -0.75 4.39 4.72 2hfbB1 THR 342 HB 0.12 -0.14 0.17 -0.04 4.32 4.42 2hfbB1 THR 342 HG23 0.17 0.07 -0.14 -0.04 1.22 1.27 2hfbB1 ASP 343 H 0.07 0.16 0.13 -0.55 8.40 8.22 2hfbB1 ASP 343 HA 0.05 0.07 0.46 -0.75 4.63 4.45 2hfbB1 ASP 343 HB2 0.02 0.05 -0.00 -0.04 2.71 2.74 2hfbB1 ASP 343 HB3 0.02 0.02 0.07 -0.04 2.70 2.76 2hfbB1 ARG 344 H 0.06 0.07 -0.26 -0.55 8.46 7.78 2hfbB1 ARG 344 HA 0.01 0.07 0.28 -0.75 4.34 3.94 2hfbB1 ARG 344 HB2 0.03 0.01 0.01 -0.04 1.90 1.91 2hfbB1 ARG 344 HB3 -0.06 0.15 0.16 -0.04 1.80 2.02 2hfbB1 ARG 344 HG2 -0.07 -0.06 -0.05 -0.04 1.67 1.45 2hfbB1 ARG 344 HG3 -0.12 -0.06 0.02 -0.04 1.67 1.47 2hfbB1 ARG 344 HD2 -0.22 0.34 0.01 -0.04 3.22 3.31 2hfbB1 ARG 344 HD3 -0.17 -0.00 -0.06 -0.04 3.22 2.95 2hfbB1 HIS 345 H 0.15 0.41 -0.96 -0.55 8.41 7.46 2hfbB1 HIS 345 HA -0.04 0.36 0.93 -0.75 4.63 5.13 2hfbB1 HIS 345 HB2 -0.05 0.12 -0.17 -0.04 3.26 3.12 2hfbB1 HIS 345 HB3 0.02 0.10 0.13 -0.04 3.20 3.41 2hfbB1 HIS 345 HD2 -0.05 0.15 -0.57 -0.04 6.97 6.45 2hfbB1 HIS 345 HE1 -0.47 0.03 -0.20 -0.04 7.75 7.07 2hfbB1 LEU 346 H 0.03 0.25 -0.05 -0.55 8.37 8.05 2hfbB1 LEU 346 HA 0.05 -0.02 0.32 -0.75 4.35 3.95 2hfbB1 LEU 346 HB2 0.00 0.13 -0.05 -0.04 1.64 1.69 2hfbB1 LEU 346 HB3 0.03 -0.18 0.04 -0.04 1.64 1.48 2hfbB1 LEU 346 HG -0.03 0.17 -0.10 -0.04 1.64 1.64 2hfbB1 LEU 346 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.65 2hfbB1 LEU 346 HD23 0.02 -0.03 -0.15 -0.04 0.89 0.69 2hfbB1 VAL 347 H -0.02 0.03 0.22 -0.55 8.24 7.91 2hfbB1 VAL 347 HA 0.02 0.38 0.69 -0.75 4.13 4.48 2hfbB1 VAL 347 HB -0.06 -0.04 0.13 -0.04 2.12 2.11 2hfbB1 VAL 347 HG13 0.09 0.06 0.14 -0.04 0.97 1.22 2hfbB1 VAL 347 HG23 -0.28 0.02 0.12 -0.04 0.95 0.78 2hfbB1 TRP 348 H 0.06 0.16 0.13 -0.55 7.97 7.76 2hfbB1 TRP 348 HA -0.05 0.09 0.58 -0.75 4.62 4.49 2hfbB1 TRP 348 HB2 -0.07 0.00 -0.03 -0.04 3.23 3.09 2hfbB1 TRP 348 HB3 -0.16 -0.14 -0.02 -0.04 3.23 2.87 2hfbB1 TRP 348 HD1 0.07 -0.01 -0.15 -0.04 7.22 7.09 2hfbB1 TRP 348 HE1 0.15 -0.03 -0.15 -0.04 10.20 10.12 2hfbB1 TRP 348 HE3 -0.03 -0.02 -0.05 -0.04 7.59 7.45 2hfbB1 TRP 348 HZ2 0.51 -0.05 -0.12 -0.04 7.44 7.74 2hfbB1 TRP 348 HZ3 0.04 -0.01 -0.26 -0.04 7.13 6.85 2hfbB1 TRP 348 HH2 0.44 -0.03 -0.12 -0.04 7.19 7.44 2hfbB1 LEU 349 H -0.00 0.11 0.10 -0.55 8.37 8.02 2hfbB1 LEU 349 HA -0.15 0.21 0.42 -0.75 4.35 4.07 2hfbB1 LEU 349 HB2 -1.04 -0.07 0.08 -0.04 1.64 0.58 2hfbB1 LEU 349 HB3 -0.17 0.07 0.00 -0.04 1.64 1.51 2hfbB1 LEU 349 HG 0.00 -0.06 0.09 -0.04 1.64 1.63 2hfbB1 LEU 349 HD13 0.14 0.02 0.03 -0.04 0.93 1.07 2hfbB1 LEU 349 HD23 0.09 0.04 -0.06 -0.04 0.89 0.92 2hfbB1 GLN 350 H -0.77 0.04 -0.10 -0.55 8.47 7.09 2hfbB1 GLN 350 HA -1.45 0.11 0.27 -0.75 4.36 2.54 2hfbB1 GLN 350 HB2 -0.17 0.03 0.00 -0.04 2.15 1.96 2hfbB1 GLN 350 HB3 -0.51 -0.04 0.03 -0.04 2.02 1.46 2hfbB1 GLN 350 HG2 -0.22 0.14 -0.36 -0.04 2.40 1.92 2hfbB1 GLN 350 HG3 -0.19 -0.01 -0.15 -0.04 2.39 2.00 2hfbB1 GLN 350 HE21 -0.70 -0.01 -0.07 -0.04 6.97 6.14 2hfbB1 GLN 350 HE22 -0.33 0.01 -0.09 -0.04 7.69 7.23 2hfbB1 GLN 351 H -0.27 0.22 -0.80 -0.55 8.47 7.07 2hfbB1 GLN 351 HA -0.20 0.25 0.55 -0.75 4.36 4.20 2hfbB1 GLN 351 HB2 -0.06 -0.14 0.11 -0.04 2.15 2.02 2hfbB1 GLN 351 HB3 -0.19 0.11 0.02 -0.04 2.02 1.91 2hfbB1 GLN 351 HG2 -0.62 0.02 0.17 -0.04 2.40 1.93 2hfbB1 GLN 351 HG3 -0.13 -0.05 0.15 -0.04 2.39 2.32 2hfbB1 GLN 351 HE21 -0.22 0.33 0.23 -0.04 6.97 7.27 2hfbB1 GLN 351 HE22 -0.04 -0.01 0.09 -0.04 7.69 7.69 2hfbB1 TYR 352 H -0.19 0.24 -0.36 -0.55 8.29 7.43 2hfbB1 TYR 352 HA 0.07 0.13 0.24 -0.75 4.56 4.24 2hfbB1 TYR 352 HB2 0.14 0.01 0.09 -0.04 3.06 3.26 2hfbB1 TYR 352 HB3 0.17 0.00 0.22 -0.04 2.98 3.33 2hfbB1 TYR 352 HD2 0.04 -0.04 -0.01 -0.04 7.15 7.10 2hfbB1 TYR 352 HE2 0.01 -0.06 0.00 -0.04 6.85 6.76 2hfbB1 TRP 353 H 0.04 0.63 0.01 -0.55 7.97 8.11 2hfbB1 TRP 353 HA -0.11 0.27 0.78 -0.75 4.62 4.80 2hfbB1 TRP 353 HB2 -0.08 -0.09 0.04 -0.04 3.23 3.07 2hfbB1 TRP 353 HB3 -0.25 -0.03 0.23 -0.04 3.23 3.15 2hfbB1 TRP 353 HD1 0.04 0.52 -0.80 -0.04 7.22 6.93 2hfbB1 TRP 353 HE1 0.20 0.01 -0.10 -0.04 10.20 10.27 2hfbB1 TRP 353 HE3 0.07 0.11 0.11 -0.04 7.59 7.83 2hfbB1 TRP 353 HZ2 0.14 0.03 -0.07 -0.04 7.44 7.50 2hfbB1 TRP 353 HZ3 -0.19 -0.06 0.04 -0.04 7.13 6.88 2hfbB1 TRP 353 HH2 -0.57 0.01 -0.02 -0.04 7.19 6.57 2hfbB1 THR 354 H -0.02 0.17 0.19 -0.55 8.28 8.07 2hfbB1 THR 354 HA 0.01 0.20 0.81 -0.75 4.39 4.66 2hfbB1 THR 354 HB -0.04 -0.04 0.08 -0.04 4.32 4.28 2hfbB1 THR 354 HG23 -0.02 0.02 -0.03 -0.04 1.22 1.15 2hfbB1 SER 355 H 0.01 0.22 0.14 -0.55 8.46 8.29 2hfbB1 SER 355 HA 0.07 0.10 0.38 -0.75 4.49 4.28 2hfbB1 SER 355 HB2 0.11 -0.16 0.18 -0.04 3.95 4.04 2hfbB1 SER 355 HB3 0.03 0.19 -0.03 -0.04 3.93 4.08 2hfbB1 GLU 356 H 0.09 0.01 0.21 -0.55 8.60 8.35 2hfbB1 GLU 356 HA 0.50 0.28 0.91 -0.75 4.29 5.23 2hfbB1 GLU 356 HB2 -0.00 0.01 0.06 -0.04 2.09 2.11 2hfbB1 GLU 356 HB3 0.03 0.07 -0.07 -0.04 1.99 1.99 2hfbB1 GLU 356 HG2 -0.04 -0.05 0.09 -0.04 2.34 2.30 2hfbB1 GLU 356 HG3 -0.25 -0.00 -0.10 -0.04 2.34 1.95 2hfbB1 ALA 357 H -0.03 -0.02 0.18 -0.55 8.40 7.99 2hfbB1 ALA 357 HA -0.43 0.04 0.31 -0.75 4.34 3.51 2hfbB1 ALA 357 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 2hfbB1 ASP 358 H -0.21 0.10 -0.25 -0.55 8.40 7.49 2hfbB1 ASP 358 HA -0.21 0.04 0.33 -0.75 4.63 4.04 2hfbB1 ASP 358 HB2 -0.28 -0.07 0.06 -0.04 2.71 2.38 2hfbB1 ASP 358 HB3 -1.06 0.15 -0.03 -0.04 2.70 1.72 2hfbB1 PHE 359 H -0.62 0.14 -0.21 -0.55 8.34 7.10 2hfbB1 PHE 359 HA -0.14 0.10 0.50 -0.75 4.62 4.33 2hfbB1 PHE 359 HB2 0.17 -0.01 0.10 -0.04 3.15 3.37 2hfbB1 PHE 359 HB3 0.19 0.01 0.08 -0.04 3.06 3.30 2hfbB1 PHE 359 HD2 0.26 0.01 -0.16 -0.04 7.28 7.35 2hfbB1 PHE 359 HE2 0.19 -0.00 -0.06 -0.04 7.38 7.47 2hfbB1 PHE 359 HZ 0.44 0.02 -0.16 -0.04 7.32 7.58 2hfbB1 HIS 360 H 0.04 0.30 -0.14 -0.55 8.41 8.06 2hfbB1 HIS 360 HA 0.22 -0.01 0.28 -0.75 4.63 4.37 2hfbB1 HIS 360 HB2 0.11 0.29 0.25 -0.04 3.26 3.87 2hfbB1 HIS 360 HB3 0.18 -0.16 -0.12 -0.04 3.20 3.06 2hfbB1 HIS 360 HD2 0.27 0.02 -0.02 -0.04 6.97 7.19 2hfbB1 HIS 360 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.64 2hfbB1 THR 361 H 0.09 0.28 -0.07 -0.55 8.28 8.03 2hfbB1 THR 361 HA 0.07 0.02 0.22 -0.75 4.39 3.95 2hfbB1 THR 361 HB 0.02 0.05 -0.01 -0.04 4.32 4.34 2hfbB1 THR 361 HG23 0.08 -0.02 0.04 -0.04 1.22 1.27 2hfbB1 LEU 362 H -0.09 0.36 -0.23 -0.55 8.37 7.87 2hfbB1 LEU 362 HA -0.04 0.03 0.39 -0.75 4.35 3.98 2hfbB1 LEU 362 HB2 -0.09 -0.09 0.02 -0.04 1.64 1.43 2hfbB1 LEU 362 HB3 -0.11 0.00 0.09 -0.04 1.64 1.58 2hfbB1 LEU 362 HG -0.33 0.09 0.14 -0.04 1.64 1.50 2hfbB1 LEU 362 HD13 -0.34 -0.02 -0.37 -0.04 0.93 0.16 2hfbB1 LEU 362 HD23 -0.15 -0.01 -0.23 -0.04 0.89 0.45 2hfbB1 THR 363 H -0.15 0.48 -0.23 -0.55 8.28 7.84 2hfbB1 THR 363 HA -0.16 0.04 0.39 -0.75 4.39 3.90 2hfbB1 THR 363 HB -0.00 0.18 0.12 -0.04 4.32 4.58 2hfbB1 THR 363 HG23 -0.01 -0.04 0.01 -0.04 1.22 1.14 2hfbB1 ASN 365 HA 0.07 -0.07 0.33 -0.75 4.76 4.33 2hfbB1 ASN 365 HB2 0.03 0.11 0.01 -0.04 2.88 2.99 2hfbB1 ASN 365 HB3 0.04 -0.08 0.05 -0.04 2.79 2.75 2hfbB1 ASN 365 HD21 0.02 -0.11 -0.04 -0.04 7.03 6.86 2hfbB1 ASN 365 HD22 0.01 -0.03 -0.13 -0.04 7.74 7.55 2hfbB1 TYR 366 H 0.12 0.59 0.55 -0.55 8.29 9.00 2hfbB1 TYR 366 HA -0.02 -0.11 0.81 -0.75 4.56 4.49 2hfbB1 TYR 366 HB2 -0.05 0.04 0.04 -0.04 3.06 3.05 2hfbB1 TYR 366 HB3 -0.07 0.30 0.19 -0.04 2.98 3.35 2hfbB1 TYR 366 HD2 -0.07 0.02 -0.12 -0.04 7.15 6.93 2hfbB1 TYR 366 HE2 -0.07 0.06 -0.19 -0.04 6.85 6.60 2hfbB1 VAL 367 H 0.04 0.28 0.14 -0.55 8.24 8.16 2hfbB1 VAL 367 HA -0.18 0.19 0.73 -0.75 4.13 4.12 2hfbB1 VAL 367 HB -0.16 -0.01 -0.13 -0.04 2.12 1.78 2hfbB1 VAL 367 HG13 -0.47 -0.01 -0.06 -0.04 0.97 0.40 2hfbB1 VAL 367 HG23 -0.13 0.04 -0.02 -0.04 0.95 0.79 2hfbB1 LEU 368 H 0.08 0.00 -0.47 -0.55 8.37 7.44 2hfbB1 LEU 368 HA 0.35 0.13 0.71 -0.75 4.35 4.78 2hfbB1 LEU 368 HB2 0.20 -0.01 0.01 -0.04 1.64 1.80 2hfbB1 LEU 368 HB3 0.08 0.08 0.09 -0.04 1.64 1.85 2hfbB1 LEU 368 HG 0.03 0.01 -0.08 -0.04 1.64 1.56 2hfbB1 LEU 368 HD13 -0.03 -0.01 0.00 -0.04 0.93 0.85 2hfbB1 LEU 368 HD23 0.03 -0.00 0.00 -0.04 0.89 0.88 2hfbB1 THR 369 H 0.01 0.61 0.04 -0.55 8.28 8.38 2hfbB1 THR 369 HA -0.01 0.14 0.67 -0.75 4.39 4.44 2hfbB1 THR 369 HB -0.00 -0.09 0.06 -0.04 4.32 4.24 2hfbB1 THR 369 HG23 0.02 0.01 0.04 -0.04 1.22 1.24 2hfbB1 GLY 370 H -0.25 0.21 0.11 -0.55 8.43 7.95 2hfbB1 GLY 370 HA2 -0.74 0.21 0.36 -0.51 4.01 3.33 2hfbB1 GLY 370 HA3 -0.23 0.06 0.49 -0.51 4.01 3.83 2hfbB1 ASP 371 H 0.00 0.06 -0.04 -0.55 8.40 7.88 2hfbB1 ASP 371 HA 0.03 0.06 0.35 -0.75 4.63 4.31 2hfbB1 ASP 371 HB2 0.04 0.06 -0.00 -0.04 2.71 2.77 2hfbB1 ASP 371 HB3 0.09 -0.01 -0.01 -0.04 2.70 2.73 2hfbB1 LYS 372 H 0.05 0.08 0.21 -0.55 8.42 8.21 2hfbB1 LYS 372 HA 0.12 0.22 0.35 -0.75 4.32 4.26 2hfbB1 LYS 372 HB2 0.03 -0.08 0.05 -0.04 1.87 1.84 2hfbB1 LYS 372 HB3 0.04 0.07 0.05 -0.04 1.79 1.92 2hfbB1 LYS 372 HG2 0.03 0.10 0.06 -0.04 1.46 1.61 2hfbB1 LYS 372 HG3 0.04 0.01 0.23 -0.04 1.46 1.71 2hfbB1 LYS 372 HD2 0.02 -0.02 0.11 -0.04 1.69 1.75 2hfbB1 LYS 372 HD3 0.02 -0.07 0.08 -0.04 1.68 1.67 2hfbB1 LYS 372 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 2hfbB1 LYS 372 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 2hfbB1 GLN 373 H 0.03 0.01 0.10 -0.55 8.47 8.06 2hfbB1 GLN 373 HA 0.02 0.18 0.77 -0.75 4.36 4.58 2hfbB1 GLN 373 HB2 0.02 0.02 0.10 -0.04 2.15 2.24 2hfbB1 GLN 373 HB3 0.02 -0.04 0.12 -0.04 2.02 2.08 2hfbB1 GLN 373 HG2 0.01 0.00 -0.01 -0.04 2.40 2.36 2hfbB1 GLN 373 HG3 0.01 -0.02 -0.21 -0.04 2.39 2.13 2hfbB1 GLN 373 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 2hfbB1 GLN 373 HE22 0.01 -0.04 -0.07 -0.04 7.69 7.55 2hfbB1 GLY 374 H 0.04 0.02 -0.19 -0.55 8.43 7.75 2hfbB1 GLY 374 HA2 0.02 0.04 -0.05 -0.51 4.01 3.50 2hfbB1 GLY 374 HA3 0.02 0.05 0.14 -0.51 4.01 3.71 2hfbB1 VAL 376 HA -0.01 -0.04 0.26 -0.75 4.13 3.59 2hfbB1 VAL 376 HB 0.01 -0.03 0.06 -0.04 2.12 2.12 2hfbB1 VAL 376 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.85 2hfbB1 VAL 376 HG23 0.00 -0.01 0.17 -0.04 0.95 1.07 2hfbB1 ASN 377 H 0.01 0.44 -0.18 -0.55 8.53 8.25 2hfbB1 ASN 377 HA 0.01 0.03 0.47 -0.75 4.76 4.51 2hfbB1 ASN 377 HB2 0.01 0.02 -0.05 -0.04 2.88 2.82 2hfbB1 ASN 377 HB3 0.01 -0.01 -0.02 -0.04 2.79 2.73 2hfbB1 ASN 377 HD21 0.01 -0.02 -0.11 -0.04 7.03 6.87 2hfbB1 ASN 377 HD22 0.01 -0.04 -0.14 -0.04 7.74 7.53 2hfbB1 ASP 378 H 0.00 0.26 -0.14 -0.55 8.40 7.98 2hfbB1 ASP 378 HA 0.02 0.05 0.49 -0.75 4.63 4.43 2hfbB1 ASP 378 HB2 -0.02 0.08 0.14 -0.04 2.71 2.87 2hfbB1 ASP 378 HB3 -0.05 -0.01 -0.08 -0.04 2.70 2.52 2hfbB1 LEU 379 H 0.01 0.31 -0.47 -0.55 8.37 7.67 2hfbB1 LEU 379 HA 0.07 0.07 0.35 -0.75 4.35 4.09 2hfbB1 LEU 379 HB2 -0.03 0.11 0.04 -0.04 1.64 1.72 2hfbB1 LEU 379 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 2hfbB1 LEU 379 HG -0.02 -0.08 0.02 -0.04 1.64 1.52 2hfbB1 LEU 379 HD13 0.03 0.02 0.01 -0.04 0.93 0.95 2hfbB1 LEU 379 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.69 2hfbB1 ASN 380 H 0.03 0.37 -0.04 -0.55 8.53 8.34 2hfbB1 ASN 380 HA 0.02 0.10 0.44 -0.75 4.76 4.57 2hfbB1 ASN 380 HB2 0.02 0.05 0.16 -0.04 2.88 3.06 2hfbB1 ASN 380 HB3 0.01 -0.04 0.03 -0.04 2.79 2.75 2hfbB1 ASN 380 HD21 -0.01 0.13 0.02 -0.04 7.03 7.12 2hfbB1 ASN 380 HD22 0.00 0.53 0.16 -0.04 7.74 8.40 2hfbB1 ALA 381 H 0.06 0.36 -0.09 -0.55 8.40 8.19 2hfbB1 ALA 381 HA 0.03 0.06 0.40 -0.75 4.34 4.08 2hfbB1 ALA 381 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 2hfbB1 PHE 382 H 0.24 0.19 -0.71 -0.55 8.34 7.50 2hfbB1 PHE 382 HA -0.06 0.10 0.74 -0.75 4.62 4.65 2hfbB1 PHE 382 HB2 0.03 0.04 -0.04 -0.04 3.15 3.14 2hfbB1 PHE 382 HB3 0.16 0.16 -0.04 -0.04 3.06 3.30 2hfbB1 PHE 382 HD2 -0.05 0.10 -0.05 -0.04 7.28 7.24 2hfbB1 PHE 382 HE2 -0.12 -0.01 -0.03 -0.04 7.38 7.18 2hfbB1 PHE 382 HZ 0.01 -0.15 -0.62 -0.04 7.32 6.51 2hfbB1 PHE 383 H 0.16 0.29 -0.14 -0.55 8.34 8.10 2hfbB1 PHE 383 HA -0.32 0.14 0.83 -0.75 4.62 4.51 2hfbB1 PHE 383 HB2 -0.11 0.12 0.14 -0.04 3.15 3.26 2hfbB1 PHE 383 HB3 -0.18 0.08 0.00 -0.04 3.06 2.93 2hfbB1 PHE 383 HD2 -0.13 0.09 -0.18 -0.04 7.28 7.02 2hfbB1 PHE 383 HE2 -0.25 -0.07 -0.07 -0.04 7.38 6.95 2hfbB1 PHE 383 HZ -1.84 -0.09 -0.05 -0.04 7.32 5.29 2hfbB1 ASN 384 H 0.02 0.46 0.26 -0.55 8.53 8.72 2hfbB1 ASN 384 HA -0.03 0.10 0.77 -0.75 4.76 4.85 2hfbB1 ASN 384 HB2 -0.02 -0.01 0.11 -0.04 2.88 2.92 2hfbB1 ASN 384 HB3 -0.03 -0.02 0.03 -0.04 2.79 2.74 2hfbB1 ASN 384 HD21 -0.01 -0.05 -0.07 -0.04 7.03 6.86 2hfbB1 ASN 384 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.66 2hfbB1 PRO 385 HA -0.08 0.01 0.05 -0.51 4.44 3.91 2hfbB1 PRO 385 HB2 -0.26 0.09 -0.14 -0.04 2.28 1.93 2hfbB1 PRO 385 HB3 -0.14 -0.03 -0.01 -0.04 2.02 1.80 2hfbB1 PRO 385 HG2 -0.17 0.07 -0.21 -0.04 2.03 1.67 2hfbB1 PRO 385 HG3 -0.07 0.01 -0.02 -0.04 2.03 1.91 2hfbB1 PRO 385 HD2 -0.08 -0.11 -0.31 -0.04 3.68 3.15 2hfbB1 PRO 385 HD3 -0.04 0.07 0.00 -0.04 3.65 3.63