============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 34 0.840 20.716 37.015 -14.712 -99.200 -91.000 TYR 39 0.840 24.243 41.633 -18.172 -99.200 -91.000 TYR 40 0.840 32.700 43.074 -19.475 -99.200 -91.000 PHE 41 1.000 27.581 46.496 -13.440 -99.200 -91.000 TRP 43 1.040 31.151 51.634 -8.819 -99.200 -91.000 TRP6 43 1.020 30.725 49.374 -9.278 -99.200 -91.000 PHE 60 1.000 41.700 46.806 -11.020 -99.200 -91.000 PHE 69 1.000 45.154 33.083 -14.699 -99.200 -91.000 TYR 92 0.840 58.661 15.865 -12.707 -99.200 -91.000 TRP 93 1.040 65.576 21.338 -7.823 -99.200 -91.000 TRP6 93 1.020 64.572 22.991 -6.460 -99.200 -91.000 TRP 101 1.040 62.346 17.852 -0.070 -99.200 -91.000 TRP6 101 1.020 60.293 18.877 -0.595 -99.200 -91.000 HIS 108 0.900 52.139 14.246 -0.645 -99.200 -91.000 TYR 112 0.840 47.420 25.242 -1.307 -99.200 -91.000 PHE 134 1.000 62.033 27.654 2.481 -99.200 -91.000 TYR 135 0.840 61.155 24.662 -1.566 -99.200 -91.000 TRP 138 1.040 59.639 22.110 5.115 -99.200 -91.000 TRP6 138 1.020 59.147 20.083 4.000 -99.200 -91.000 TRP 142 1.040 51.543 18.680 11.055 -99.200 -91.000 TRP6 142 1.020 51.240 20.535 9.637 -99.200 -91.000 TYR 150 0.840 46.688 29.614 0.203 -99.200 -91.000 PHE 158 1.000 51.449 21.415 -9.836 -99.200 -91.000 TYR 170 0.840 54.134 29.376 -13.682 -99.200 -91.000 HIS 180 0.900 49.379 34.890 -27.080 -99.200 -91.000 HIS 186 0.900 44.152 43.782 -23.183 -99.200 -91.000 TRP 188 1.040 49.802 42.158 -19.921 -99.200 -91.000 TRP6 188 1.020 50.953 41.894 -21.945 -99.200 -91.000 TYR 199 0.840 50.835 46.837 -12.902 -99.200 -91.000 TRP 201 1.040 50.671 53.819 -9.952 -99.200 -91.000 TRP6 201 1.020 52.727 52.874 -9.310 -99.200 -91.000 TYR 203 0.840 46.582 54.266 -4.861 -99.200 -91.000 HIS 210 0.900 52.610 49.162 -10.040 -99.200 -91.000 TYR 221 0.840 53.761 36.613 -4.768 -99.200 -91.000 TRP 233 1.040 41.196 32.233 -15.194 -99.200 -91.000 TRP6 233 1.020 42.366 30.466 -16.221 -99.200 -91.000 TYR 259 0.840 43.013 16.577 -7.660 -99.200 -91.000 TRP 260 1.040 44.516 16.220 -0.646 -99.200 -91.000 TRP6 260 1.020 45.361 14.437 0.655 -99.200 -91.000 TYR 266 0.840 34.171 18.175 -1.252 -99.200 -91.000 TRP 271 1.040 39.792 27.095 -10.506 -99.200 -91.000 TRP6 271 1.020 39.026 29.281 -10.090 -99.200 -91.000 TRP 276 1.040 24.160 25.695 -6.242 -99.200 -91.000 TRP6 276 1.020 24.145 27.961 -5.594 -99.200 -91.000 TRP 312 1.040 31.118 29.587 -4.044 -99.200 -91.000 TRP6 312 1.020 29.502 31.282 -4.222 -99.200 -91.000 HIS 314 0.900 35.384 30.140 -2.814 -99.200 -91.000 PHE 322 1.000 46.862 46.199 -7.232 -99.200 -91.000 TYR 325 0.840 35.358 35.625 -3.681 -99.200 -91.000 PHE 328 1.000 34.268 29.001 -11.871 -99.200 -91.000 TYR 344 0.840 37.927 44.403 -0.084 -99.200 -91.000 TRP 354 1.040 25.423 34.528 0.034 -99.200 -91.000 TRP6 354 1.020 25.669 32.298 -0.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fr6A1 ALA 1 HA 0.04 -0.11 0.19 -0.75 4.34 3.71 1fr6A1 ALA 1 HB3 0.03 -0.01 -0.03 -0.04 1.41 1.35 1fr6A1 ALA 2 H 0.06 0.05 0.06 -0.55 8.40 8.02 1fr6A1 ALA 2 HA 0.24 0.05 0.44 -0.75 4.34 4.32 1fr6A1 ALA 2 HB3 0.10 0.00 0.11 -0.04 1.41 1.58 1fr6A1 LYS 3 H 0.24 0.16 0.26 -0.55 8.42 8.52 1fr6A1 LYS 3 HA -0.06 0.00 0.40 -0.75 4.32 3.91 1fr6A1 LYS 3 HB2 -0.86 -0.01 0.06 -0.04 1.87 1.02 1fr6A1 LYS 3 HB3 -0.32 -0.11 0.02 -0.04 1.79 1.35 1fr6A1 LYS 3 HG2 -0.10 0.20 0.17 -0.04 1.46 1.69 1fr6A1 LYS 3 HG3 -0.44 0.03 0.07 -0.04 1.46 1.08 1fr6A1 LYS 3 HD2 -0.16 -0.12 -0.03 -0.04 1.69 1.33 1fr6A1 LYS 3 HD3 -0.08 -0.05 0.03 -0.04 1.68 1.53 1fr6A1 LYS 3 HE2 -0.05 -0.10 0.03 -0.04 2.99 2.83 1fr6A1 LYS 3 HE3 -0.03 0.10 0.05 -0.04 2.99 3.08 1fr6A1 THR 4 H -0.07 0.06 0.21 -0.55 8.28 7.94 1fr6A1 THR 4 HA 0.02 0.20 0.70 -0.75 4.39 4.55 1fr6A1 THR 4 HB -0.02 -0.02 0.15 -0.04 4.32 4.40 1fr6A1 THR 4 HG23 0.00 -0.07 0.02 -0.04 1.22 1.13 1fr6A1 GLU 5 H 0.02 0.24 0.17 -0.55 8.60 8.48 1fr6A1 GLU 5 HA -0.33 0.16 0.30 -0.75 4.29 3.66 1fr6A1 GLU 5 HB2 0.03 0.01 -0.03 -0.04 2.09 2.05 1fr6A1 GLU 5 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 1fr6A1 GLU 5 HG2 0.26 0.06 0.12 -0.04 2.34 2.74 1fr6A1 GLU 5 HG3 0.09 -0.02 0.11 -0.04 2.34 2.47 1fr6A1 GLN 6 H -0.01 0.12 -0.20 -0.55 8.47 7.83 1fr6A1 GLN 6 HA 0.02 0.11 0.50 -0.75 4.36 4.24 1fr6A1 GLN 6 HB2 0.02 0.05 0.11 -0.04 2.15 2.29 1fr6A1 GLN 6 HB3 0.01 -0.01 0.09 -0.04 2.02 2.08 1fr6A1 GLN 6 HG2 -0.00 -0.02 -0.04 -0.04 2.40 2.29 1fr6A1 GLN 6 HG3 -0.00 0.03 -0.18 -0.04 2.39 2.20 1fr6A1 GLN 6 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1fr6A1 GLN 6 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1fr6A1 GLN 7 H -0.06 0.36 -0.19 -0.55 8.47 8.03 1fr6A1 GLN 7 HA -0.04 0.13 0.59 -0.75 4.36 4.28 1fr6A1 GLN 7 HB2 -0.04 0.00 0.09 -0.04 2.15 2.16 1fr6A1 GLN 7 HB3 -0.09 -0.06 0.16 -0.04 2.02 2.00 1fr6A1 GLN 7 HG2 -0.06 0.07 0.02 -0.04 2.40 2.38 1fr6A1 GLN 7 HG3 -0.11 0.06 -0.18 -0.04 2.39 2.12 1fr6A1 GLN 7 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.89 1fr6A1 GLN 7 HE22 -0.05 0.13 0.00 -0.04 7.69 7.73 1fr6A1 ILE 8 H -0.15 0.44 -0.09 -0.55 8.25 7.91 1fr6A1 ILE 8 HA -0.19 0.08 0.37 -0.75 4.18 3.69 1fr6A1 ILE 8 HB -0.30 0.10 0.12 -0.04 1.89 1.77 1fr6A1 ILE 8 HG12 -0.50 0.02 -0.06 -0.04 1.49 0.90 1fr6A1 ILE 8 HG13 -0.39 0.09 -0.25 -0.04 1.21 0.61 1fr6A1 ILE 8 HG23 -0.11 -0.01 -0.13 -0.04 0.93 0.63 1fr6A1 ILE 8 HD13 -0.78 0.01 -0.12 -0.04 0.88 -0.05 1fr6A1 ALA 9 H -0.01 0.77 0.04 -0.55 8.40 8.65 1fr6A1 ALA 9 HA -0.08 -0.01 0.36 -0.75 4.34 3.86 1fr6A1 ALA 9 HB3 0.16 -0.00 0.07 -0.04 1.41 1.60 1fr6A1 ASP 10 H -0.03 0.34 -0.52 -0.55 8.40 7.64 1fr6A1 ASP 10 HA -0.01 -0.01 0.35 -0.75 4.63 4.20 1fr6A1 ASP 10 HB2 -0.04 0.18 0.20 -0.04 2.71 3.02 1fr6A1 ASP 10 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.60 1fr6A1 ILE 11 H -0.07 0.45 -0.15 -0.55 8.25 7.93 1fr6A1 ILE 11 HA -0.04 0.04 0.45 -0.75 4.18 3.88 1fr6A1 ILE 11 HB -0.09 0.08 0.16 -0.04 1.89 2.01 1fr6A1 ILE 11 HG12 -0.04 0.00 0.02 -0.04 1.49 1.43 1fr6A1 ILE 11 HG13 -0.05 -0.06 0.05 -0.04 1.21 1.11 1fr6A1 ILE 11 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.74 1fr6A1 ILE 11 HD13 -0.10 0.03 -0.07 -0.04 0.88 0.69 1fr6A1 VAL 12 H -0.14 0.52 -0.04 -0.55 8.24 8.04 1fr6A1 VAL 12 HA -0.07 -0.03 0.38 -0.75 4.13 3.65 1fr6A1 VAL 12 HB -0.64 0.11 0.06 -0.04 2.12 1.60 1fr6A1 VAL 12 HG13 -0.16 -0.02 -0.14 -0.04 0.97 0.61 1fr6A1 VAL 12 HG23 -0.12 0.04 -0.01 -0.04 0.95 0.82 1fr6A1 ASN 13 H -0.07 0.64 -0.16 -0.55 8.53 8.40 1fr6A1 ASN 13 HA 0.25 -0.03 0.38 -0.75 4.76 4.61 1fr6A1 ASN 13 HB2 0.14 0.06 0.07 -0.04 2.88 3.10 1fr6A1 ASN 13 HB3 0.07 0.05 0.01 -0.04 2.79 2.89 1fr6A1 ASN 13 HD21 0.21 -0.02 -0.02 -0.04 7.03 7.15 1fr6A1 ASN 13 HD22 0.13 0.01 -0.04 -0.04 7.74 7.80 1fr6A1 ARG 14 H -0.02 0.50 -0.31 -0.55 8.46 8.08 1fr6A1 ARG 14 HA -0.02 -0.03 0.43 -0.75 4.34 3.96 1fr6A1 ARG 14 HB2 -0.02 0.11 0.29 -0.04 1.90 2.25 1fr6A1 ARG 14 HB3 -0.02 -0.08 0.05 -0.04 1.80 1.71 1fr6A1 ARG 14 HG2 -0.01 0.13 0.09 -0.04 1.67 1.84 1fr6A1 ARG 14 HG3 -0.01 -0.08 0.02 -0.04 1.67 1.57 1fr6A1 ARG 14 HD2 -0.00 -0.02 0.05 -0.04 3.22 3.20 1fr6A1 ARG 14 HD3 0.01 -0.06 -0.12 -0.04 3.22 3.01 1fr6A1 THR 15 H -0.05 0.74 -0.07 -0.55 8.28 8.35 1fr6A1 THR 15 HA -0.04 0.07 0.48 -0.75 4.39 4.14 1fr6A1 THR 15 HB -0.04 -0.02 0.02 -0.04 4.32 4.24 1fr6A1 THR 15 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.17 1fr6A1 ILE 16 H -0.21 0.65 0.04 -0.55 8.25 8.17 1fr6A1 ILE 16 HA -0.26 -0.03 0.49 -0.75 4.18 3.62 1fr6A1 ILE 16 HB -0.84 0.23 0.07 -0.04 1.89 1.30 1fr6A1 ILE 16 HG12 -0.21 0.05 -0.02 -0.04 1.49 1.28 1fr6A1 ILE 16 HG13 -0.29 -0.05 -0.07 -0.04 1.21 0.76 1fr6A1 ILE 16 HG23 -1.36 -0.03 -0.22 -0.04 0.93 -0.72 1fr6A1 ILE 16 HD13 -0.07 -0.03 -0.16 -0.04 0.88 0.58 1fr6A1 THR 17 H -0.26 0.51 -0.22 -0.55 8.28 7.76 1fr6A1 THR 17 HA -0.28 -0.06 0.38 -0.75 4.39 3.67 1fr6A1 THR 17 HB -0.08 0.39 0.18 -0.04 4.32 4.77 1fr6A1 THR 17 HG23 -0.03 -0.03 -0.05 -0.04 1.22 1.07 1fr6A1 PRO 18 HA -0.07 0.02 0.40 -0.51 4.44 4.28 1fr6A1 PRO 18 HB2 -0.05 -0.00 -0.07 -0.04 2.28 2.12 1fr6A1 PRO 18 HB3 -0.04 -0.02 0.08 -0.04 2.02 2.00 1fr6A1 PRO 18 HG2 -0.06 0.15 0.06 -0.04 2.03 2.14 1fr6A1 PRO 18 HG3 -0.04 0.02 0.09 -0.04 2.03 2.05 1fr6A1 PRO 18 HD2 -0.11 0.13 -0.26 -0.04 3.68 3.39 1fr6A1 PRO 18 HD3 -0.06 0.09 0.13 -0.04 3.65 3.76 1fr6A1 LEU 19 H -0.15 0.33 -0.46 -0.55 8.37 7.55 1fr6A1 LEU 19 HA -0.10 0.01 0.47 -0.75 4.35 3.97 1fr6A1 LEU 19 HB2 -0.08 0.04 0.05 -0.04 1.64 1.62 1fr6A1 LEU 19 HB3 -0.17 0.11 0.18 -0.04 1.64 1.72 1fr6A1 LEU 19 HG -0.18 -0.05 -0.10 -0.04 1.64 1.27 1fr6A1 LEU 19 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 1fr6A1 LEU 19 HD23 -0.32 0.03 -0.25 -0.04 0.89 0.31 1fr6A1 MET 20 H -0.23 0.53 0.05 -0.55 8.47 8.27 1fr6A1 MET 20 HA -0.18 -0.05 0.30 -0.75 4.52 3.83 1fr6A1 MET 20 HB2 -0.19 0.17 0.08 -0.04 2.15 2.17 1fr6A1 MET 20 HB3 -0.10 0.13 -0.06 -0.04 2.03 1.96 1fr6A1 MET 20 HG2 -0.16 -0.07 -0.08 -0.04 2.63 2.28 1fr6A1 MET 20 HG3 -0.33 0.11 0.03 -0.04 2.56 2.33 1fr6A1 MET 20 HE3 0.08 0.01 -0.35 -0.04 2.10 1.80 1fr6A1 GLN 21 H -0.12 0.34 -0.46 -0.55 8.47 7.69 1fr6A1 GLN 21 HA -0.05 0.02 0.41 -0.75 4.36 3.98 1fr6A1 GLN 21 HB2 -0.08 0.13 0.13 -0.04 2.15 2.30 1fr6A1 GLN 21 HB3 -0.05 0.02 -0.00 -0.04 2.02 1.94 1fr6A1 GLN 21 HG2 -0.04 -0.02 0.01 -0.04 2.40 2.31 1fr6A1 GLN 21 HG3 -0.03 -0.04 -0.06 -0.04 2.39 2.22 1fr6A1 GLN 21 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1fr6A1 GLN 21 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.64 1fr6A1 GLU 22 H -0.07 0.55 0.02 -0.55 8.60 8.55 1fr6A1 GLU 22 HA -0.03 0.13 0.78 -0.75 4.29 4.41 1fr6A1 GLU 22 HB2 -0.02 -0.07 0.11 -0.04 2.09 2.07 1fr6A1 GLU 22 HB3 -0.03 -0.04 0.09 -0.04 1.99 1.97 1fr6A1 GLU 22 HG2 -0.06 0.26 0.24 -0.04 2.34 2.74 1fr6A1 GLU 22 HG3 -0.03 -0.09 -0.09 -0.04 2.34 2.10 1fr6A1 GLN 23 H -0.10 0.71 -0.01 -0.55 8.47 8.52 1fr6A1 GLN 23 HA -0.03 0.10 0.70 -0.75 4.36 4.37 1fr6A1 GLN 23 HB2 -0.28 0.02 -0.07 -0.04 2.15 1.79 1fr6A1 GLN 23 HB3 -0.13 -0.03 0.04 -0.04 2.02 1.85 1fr6A1 GLN 23 HG2 -0.05 0.01 -0.09 -0.04 2.40 2.23 1fr6A1 GLN 23 HG3 -0.06 -0.08 -0.04 -0.04 2.39 2.17 1fr6A1 GLN 23 HE21 0.05 -0.04 0.00 -0.04 6.97 6.94 1fr6A1 GLN 23 HE22 0.03 -0.00 -0.07 -0.04 7.69 7.60 1fr6A1 ALA 24 H -0.06 0.12 -0.51 -0.55 8.40 7.40 1fr6A1 ALA 24 HA -0.04 0.12 0.27 -0.75 4.34 3.93 1fr6A1 ALA 24 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.36 1fr6A1 ILE 25 H -0.08 0.43 0.09 -0.55 8.25 8.13 1fr6A1 ILE 25 HA -0.00 0.19 0.67 -0.75 4.18 4.28 1fr6A1 ILE 25 HB -0.09 -0.10 -0.00 -0.04 1.89 1.65 1fr6A1 ILE 25 HG12 -0.14 0.08 -0.14 -0.04 1.49 1.25 1fr6A1 ILE 25 HG13 -0.17 0.04 -0.38 -0.04 1.21 0.65 1fr6A1 ILE 25 HG23 0.06 -0.04 -0.12 -0.04 0.93 0.79 1fr6A1 ILE 25 HD13 -0.56 -0.04 -0.18 -0.04 0.88 0.07 1fr6A1 PRO 26 HA -0.01 0.08 0.52 -0.51 4.44 4.52 1fr6A1 PRO 26 HB2 0.07 0.12 0.18 -0.04 2.28 2.61 1fr6A1 PRO 26 HB3 -0.18 -0.07 0.11 -0.04 2.02 1.84 1fr6A1 PRO 26 HG2 0.02 0.08 0.21 -0.04 2.03 2.29 1fr6A1 PRO 26 HG3 -0.13 0.05 0.11 -0.04 2.03 2.02 1fr6A1 PRO 26 HD2 0.12 0.08 0.21 -0.04 3.68 4.04 1fr6A1 PRO 26 HD3 0.04 0.23 0.34 -0.04 3.65 4.22 1fr6A1 GLY 27 H 0.18 0.21 0.20 -0.55 8.43 8.48 1fr6A1 GLY 27 HA2 0.23 0.25 0.95 -0.51 4.01 4.94 1fr6A1 GLY 27 HA3 0.29 0.10 0.29 -0.51 4.01 4.17 1fr6A1 MET 28 H 0.34 0.87 0.40 -0.55 8.47 9.53 1fr6A1 MET 28 HA 0.17 0.26 1.01 -0.75 4.52 5.20 1fr6A1 MET 28 HB2 0.09 -0.01 -0.17 -0.04 2.15 2.02 1fr6A1 MET 28 HB3 0.29 -0.08 -0.07 -0.04 2.03 2.13 1fr6A1 MET 28 HG2 0.17 -0.05 -0.20 -0.04 2.63 2.50 1fr6A1 MET 28 HG3 0.09 0.25 -0.02 -0.04 2.56 2.85 1fr6A1 MET 28 HE3 -0.05 0.02 -0.11 -0.04 2.10 1.92 1fr6A1 ALA 29 H -0.02 0.79 0.36 -0.55 8.40 8.97 1fr6A1 ALA 29 HA 0.22 0.21 0.98 -0.75 4.34 4.99 1fr6A1 ALA 29 HB3 -0.09 -0.02 0.07 -0.04 1.41 1.33 1fr6A1 VAL 30 H 0.34 0.69 0.36 -0.55 8.24 9.08 1fr6A1 VAL 30 HA 0.22 0.50 1.18 -0.75 4.13 5.27 1fr6A1 VAL 30 HB 0.62 -0.05 0.04 -0.04 2.12 2.69 1fr6A1 VAL 30 HG13 0.28 -0.00 -0.17 -0.04 0.97 1.03 1fr6A1 VAL 30 HG23 0.26 -0.03 -0.16 -0.04 0.95 0.98 1fr6A1 ALA 31 H 0.22 0.61 0.46 -0.55 8.40 9.15 1fr6A1 ALA 31 HA 0.26 0.29 1.06 -0.75 4.34 5.19 1fr6A1 ALA 31 HB3 0.23 -0.02 -0.04 -0.04 1.41 1.54 1fr6A1 ILE 32 H 0.19 0.64 0.37 -0.55 8.25 8.90 1fr6A1 ILE 32 HA 0.12 0.31 0.91 -0.75 4.18 4.77 1fr6A1 ILE 32 HB 0.30 0.02 0.13 -0.04 1.89 2.30 1fr6A1 ILE 32 HG12 0.10 -0.01 -0.05 -0.04 1.49 1.49 1fr6A1 ILE 32 HG13 0.13 0.12 0.08 -0.04 1.21 1.50 1fr6A1 ILE 32 HG23 0.17 0.00 -0.18 -0.04 0.93 0.89 1fr6A1 ILE 32 HD13 0.22 -0.05 -0.28 -0.04 0.88 0.74 1fr6A1 ILE 33 H 0.07 0.50 0.19 -0.55 8.25 8.47 1fr6A1 ILE 33 HA 0.02 0.25 0.55 -0.75 4.18 4.25 1fr6A1 ILE 33 HB -0.05 -0.06 0.04 -0.04 1.89 1.78 1fr6A1 ILE 33 HG12 -0.00 -0.07 -0.59 -0.04 1.49 0.78 1fr6A1 ILE 33 HG13 -0.03 -0.05 -0.26 -0.04 1.21 0.83 1fr6A1 ILE 33 HG23 -0.10 0.01 -0.26 -0.04 0.93 0.54 1fr6A1 ILE 33 HD13 -0.07 0.01 -0.19 -0.04 0.88 0.59 1fr6A1 TYR 34 H 0.25 0.62 0.06 -0.55 8.29 8.67 1fr6A1 TYR 34 HA 0.02 0.15 0.88 -0.75 4.56 4.86 1fr6A1 TYR 34 HB2 0.07 -0.05 -0.02 -0.04 3.06 3.02 1fr6A1 TYR 34 HB3 0.30 0.02 0.13 -0.04 2.98 3.38 1fr6A1 TYR 34 HD2 0.08 0.00 0.05 -0.04 7.15 7.24 1fr6A1 TYR 34 HE2 0.01 0.17 0.10 -0.04 6.85 7.09 1fr6A1 GLN 35 H -0.23 0.31 0.04 -0.55 8.47 8.05 1fr6A1 GLN 35 HA -0.24 0.12 0.34 -0.75 4.36 3.84 1fr6A1 GLN 35 HB2 -0.35 0.23 0.19 -0.04 2.15 2.18 1fr6A1 GLN 35 HB3 -0.21 -0.03 0.22 -0.04 2.02 1.96 1fr6A1 GLN 35 HG2 -0.32 0.04 0.05 -0.04 2.40 2.13 1fr6A1 GLN 35 HG3 -0.95 -0.03 -0.11 -0.04 2.39 1.26 1fr6A1 GLN 35 HE21 -0.04 -0.09 0.01 -0.04 6.97 6.82 1fr6A1 GLN 35 HE22 -0.31 0.08 0.01 -0.04 7.69 7.42 1fr6A1 GLY 36 H -0.13 0.54 0.05 -0.55 8.43 8.35 1fr6A1 GLY 36 HA2 -0.11 0.02 0.19 -0.51 4.01 3.59 1fr6A1 GLY 36 HA3 -0.11 0.02 0.30 -0.51 4.01 3.70 1fr6A1 LYS 37 H -0.07 0.10 -0.67 -0.55 8.42 7.23 1fr6A1 LYS 37 HA -0.17 0.17 0.83 -0.75 4.32 4.40 1fr6A1 LYS 37 HB2 -0.11 0.07 0.06 -0.04 1.87 1.85 1fr6A1 LYS 37 HB3 -0.39 -0.04 -0.02 -0.04 1.79 1.30 1fr6A1 LYS 37 HG2 -0.13 -0.07 0.01 -0.04 1.46 1.24 1fr6A1 LYS 37 HG3 -0.10 0.25 -0.17 -0.04 1.46 1.40 1fr6A1 LYS 37 HD2 0.02 0.10 0.07 -0.04 1.69 1.84 1fr6A1 LYS 37 HD3 -0.05 -0.11 0.02 -0.04 1.68 1.50 1fr6A1 LYS 37 HE2 -0.00 -0.08 0.04 -0.04 2.99 2.91 1fr6A1 LYS 37 HE3 -0.04 -0.07 0.02 -0.04 2.99 2.85 1fr6A1 PRO 38 HA -0.21 0.22 0.73 -0.51 4.44 4.67 1fr6A1 PRO 38 HB2 -0.63 -0.04 -0.06 -0.04 2.28 1.51 1fr6A1 PRO 38 HB3 -0.23 0.01 -0.03 -0.04 2.02 1.73 1fr6A1 PRO 38 HG2 -0.11 0.01 0.04 -0.04 2.03 1.93 1fr6A1 PRO 38 HG3 -0.11 0.08 -0.05 -0.04 2.03 1.91 1fr6A1 PRO 38 HD2 -0.25 0.07 0.21 -0.04 3.68 3.66 1fr6A1 PRO 38 HD3 -0.17 0.28 0.22 -0.04 3.65 3.94 1fr6A1 TYR 39 H -0.15 0.66 0.35 -0.55 8.29 8.60 1fr6A1 TYR 39 HA -0.39 0.05 0.77 -0.75 4.56 4.24 1fr6A1 TYR 39 HB2 -0.02 0.01 0.17 -0.04 3.06 3.18 1fr6A1 TYR 39 HB3 -0.17 -0.03 0.04 -0.04 2.98 2.78 1fr6A1 TYR 39 HD2 -0.02 -0.01 -0.03 -0.04 7.15 7.04 1fr6A1 TYR 39 HE2 0.10 0.03 0.01 -0.04 6.85 6.95 1fr6A1 TYR 40 H -0.32 0.17 0.14 -0.55 8.29 7.72 1fr6A1 TYR 40 HA -0.06 0.22 1.12 -0.75 4.56 5.09 1fr6A1 TYR 40 HB2 -0.15 -0.02 0.07 -0.04 3.06 2.92 1fr6A1 TYR 40 HB3 -0.07 0.01 -0.03 -0.04 2.98 2.85 1fr6A1 TYR 40 HD2 -0.04 0.02 -0.07 -0.04 7.15 7.02 1fr6A1 TYR 40 HE2 -0.03 0.04 -0.08 -0.04 6.85 6.74 1fr6A1 PHE 41 H 0.23 0.77 0.46 -0.55 8.34 9.24 1fr6A1 PHE 41 HA -0.21 0.16 0.92 -0.75 4.62 4.73 1fr6A1 PHE 41 HB2 0.08 -0.01 0.02 -0.04 3.15 3.20 1fr6A1 PHE 41 HB3 -1.01 -0.01 -0.01 -0.04 3.06 1.99 1fr6A1 PHE 41 HD2 -0.05 0.03 -0.09 -0.04 7.28 7.14 1fr6A1 PHE 41 HE2 0.01 -0.02 -0.10 -0.04 7.38 7.23 1fr6A1 PHE 41 HZ -0.06 -0.03 -0.20 -0.04 7.32 6.98 1fr6A1 THR 42 H -0.42 0.28 0.17 -0.55 8.28 7.76 1fr6A1 THR 42 HA 0.18 0.21 0.95 -0.75 4.39 4.98 1fr6A1 THR 42 HB 0.13 0.05 -0.18 -0.04 4.32 4.28 1fr6A1 THR 42 HG23 0.08 -0.07 -0.41 -0.04 1.22 0.79 1fr6A1 TRP 43 H 0.49 0.75 0.37 -0.55 7.97 9.03 1fr6A1 TRP 43 HA 0.09 0.15 0.96 -0.75 4.62 5.07 1fr6A1 TRP 43 HB2 0.08 -0.05 0.06 -0.04 3.23 3.29 1fr6A1 TRP 43 HB3 0.06 0.06 -0.05 -0.04 3.23 3.27 1fr6A1 TRP 43 HD1 0.05 0.02 -0.01 -0.04 7.22 7.23 1fr6A1 TRP 43 HE1 0.02 0.01 -0.05 -0.04 10.20 10.14 1fr6A1 TRP 43 HE3 0.11 0.03 -0.27 -0.04 7.59 7.42 1fr6A1 TRP 43 HZ2 -0.11 -0.00 -0.18 -0.04 7.44 7.10 1fr6A1 TRP 43 HZ3 0.13 0.00 -0.21 -0.04 7.13 7.01 1fr6A1 TRP 43 HH2 -0.25 -0.01 -0.22 -0.04 7.19 6.67 1fr6A1 GLY 44 H 0.23 0.12 0.23 -0.55 8.43 8.46 1fr6A1 GLY 44 HA2 0.14 0.03 0.43 -0.51 4.01 4.10 1fr6A1 GLY 44 HA3 0.18 0.44 0.87 -0.51 4.01 4.99 1fr6A1 LYS 45 H 0.13 0.47 0.09 -0.55 8.42 8.55 1fr6A1 LYS 45 HA 0.14 -0.06 1.17 -0.75 4.32 4.82 1fr6A1 LYS 45 HB2 0.12 -0.02 -0.10 -0.04 1.87 1.83 1fr6A1 LYS 45 HB3 0.09 -0.00 -0.31 -0.04 1.79 1.52 1fr6A1 LYS 45 HG2 0.05 -0.02 -0.11 -0.04 1.46 1.34 1fr6A1 LYS 45 HG3 0.04 0.03 -0.27 -0.04 1.46 1.22 1fr6A1 LYS 45 HD2 0.06 0.04 0.03 -0.04 1.69 1.78 1fr6A1 LYS 45 HD3 0.02 0.04 -0.04 -0.04 1.68 1.66 1fr6A1 LYS 45 HE2 0.06 0.03 -0.31 -0.04 2.99 2.73 1fr6A1 LYS 45 HE3 0.08 -0.08 -0.40 -0.04 2.99 2.54 1fr6A1 ALA 46 H 0.14 0.39 0.08 -0.55 8.40 8.46 1fr6A1 ALA 46 HA 0.15 0.10 0.58 -0.75 4.34 4.41 1fr6A1 ALA 46 HB3 0.06 0.01 -0.12 -0.04 1.41 1.32 1fr6A1 ASP 47 H 0.17 0.51 -0.00 -0.55 8.40 8.54 1fr6A1 ASP 47 HA 0.42 0.07 0.62 -0.75 4.63 4.99 1fr6A1 ASP 47 HB2 0.33 0.13 -0.29 -0.04 2.71 2.84 1fr6A1 ASP 47 HB3 0.19 0.02 0.00 -0.04 2.70 2.87 1fr6A1 ILE 48 H 0.26 0.25 -0.05 -0.55 8.25 8.16 1fr6A1 ILE 48 HA -0.03 0.07 0.34 -0.75 4.18 3.80 1fr6A1 ILE 48 HB -0.27 -0.06 0.15 -0.04 1.89 1.66 1fr6A1 ILE 48 HG12 -0.24 0.03 0.03 -0.04 1.49 1.27 1fr6A1 ILE 48 HG13 -0.32 -0.01 -0.02 -0.04 1.21 0.82 1fr6A1 ILE 48 HG23 -0.19 0.02 -0.02 -0.04 0.93 0.70 1fr6A1 ILE 48 HD13 -1.30 0.02 0.02 -0.04 0.88 -0.43 1fr6A1 ALA 49 H 0.02 0.09 -0.05 -0.55 8.40 7.91 1fr6A1 ALA 49 HA -0.02 0.08 0.36 -0.75 4.34 4.01 1fr6A1 ALA 49 HB3 -0.05 0.00 0.03 -0.04 1.41 1.36 1fr6A1 ASN 50 H 0.06 0.03 -0.29 -0.55 8.53 7.79 1fr6A1 ASN 50 HA 0.03 0.17 0.65 -0.75 4.76 4.86 1fr6A1 ASN 50 HB2 0.11 -0.02 0.02 -0.04 2.88 2.95 1fr6A1 ASN 50 HB3 0.07 0.04 0.12 -0.04 2.79 2.97 1fr6A1 ASN 50 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.95 1fr6A1 ASN 50 HD22 0.05 -0.05 -0.04 -0.04 7.74 7.66 1fr6A1 ASN 51 H 0.04 0.34 -0.56 -0.55 8.53 7.80 1fr6A1 ASN 51 HA 0.04 0.11 0.31 -0.75 4.76 4.47 1fr6A1 ASN 51 HB2 0.02 0.02 0.01 -0.04 2.88 2.90 1fr6A1 ASN 51 HB3 0.03 -0.01 0.09 -0.04 2.79 2.87 1fr6A1 ASN 51 HD21 0.02 -0.04 -0.00 -0.04 7.03 6.97 1fr6A1 ASN 51 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 1fr6A1 ARG 52 H 0.09 0.29 -0.10 -0.55 8.46 8.18 1fr6A1 ARG 52 HA 0.06 0.22 0.84 -0.75 4.34 4.71 1fr6A1 ARG 52 HB2 0.10 -0.14 -0.05 -0.04 1.90 1.77 1fr6A1 ARG 52 HB3 0.07 0.05 0.07 -0.04 1.80 1.94 1fr6A1 ARG 52 HG2 0.08 0.46 -0.34 -0.04 1.67 1.83 1fr6A1 ARG 52 HG3 0.12 -0.16 -0.11 -0.04 1.67 1.49 1fr6A1 ARG 52 HD2 0.08 -0.00 -0.04 -0.04 3.22 3.22 1fr6A1 ARG 52 HD3 0.06 0.00 -0.01 -0.04 3.22 3.23 1fr6A1 PRO 53 HA 0.11 -0.04 0.90 -0.51 4.44 4.91 1fr6A1 PRO 53 HB2 0.08 0.14 0.02 -0.04 2.28 2.48 1fr6A1 PRO 53 HB3 0.07 0.04 0.03 -0.04 2.02 2.13 1fr6A1 PRO 53 HG2 0.05 0.02 -0.02 -0.04 2.03 2.03 1fr6A1 PRO 53 HG3 0.05 0.06 0.02 -0.04 2.03 2.11 1fr6A1 PRO 53 HD2 0.05 0.08 0.16 -0.04 3.68 3.93 1fr6A1 PRO 53 HD3 0.05 0.27 0.21 -0.04 3.65 4.15 1fr6A1 VAL 54 H 0.15 0.76 0.12 -0.55 8.24 8.72 1fr6A1 VAL 54 HA 0.20 -0.04 0.45 -0.75 4.13 4.00 1fr6A1 VAL 54 HB 0.25 0.09 -0.21 -0.04 2.12 2.20 1fr6A1 VAL 54 HG13 0.37 0.03 -0.25 -0.04 0.97 1.08 1fr6A1 VAL 54 HG23 0.40 -0.07 -0.40 -0.04 0.95 0.84 1fr6A1 THR 55 H 0.13 0.13 0.26 -0.55 8.28 8.25 1fr6A1 THR 55 HA 0.04 0.22 0.72 -0.75 4.39 4.62 1fr6A1 THR 55 HB 0.05 0.09 0.12 -0.04 4.32 4.55 1fr6A1 THR 55 HG23 -0.00 -0.20 -0.03 -0.04 1.22 0.94 1fr6A1 GLN 56 H -0.02 0.25 0.11 -0.55 8.47 8.26 1fr6A1 GLN 56 HA -0.03 0.14 0.46 -0.75 4.36 4.19 1fr6A1 GLN 56 HB2 -0.10 0.03 0.10 -0.04 2.15 2.13 1fr6A1 GLN 56 HB3 -0.20 0.02 0.06 -0.04 2.02 1.86 1fr6A1 GLN 56 HG2 -0.45 -0.04 0.03 -0.04 2.40 1.89 1fr6A1 GLN 56 HG3 -0.11 0.04 -0.06 -0.04 2.39 2.21 1fr6A1 GLN 56 HE21 0.01 0.04 -0.01 -0.04 6.97 6.98 1fr6A1 GLN 56 HE22 -0.02 0.01 -0.11 -0.04 7.69 7.52 1fr6A1 GLN 57 H -0.01 -0.09 -0.53 -0.55 8.47 7.30 1fr6A1 GLN 57 HA -0.15 0.14 0.83 -0.75 4.36 4.43 1fr6A1 GLN 57 HB2 -0.04 -0.01 -0.07 -0.04 2.15 1.99 1fr6A1 GLN 57 HB3 -0.10 0.04 0.01 -0.04 2.02 1.94 1fr6A1 GLN 57 HG2 -0.17 0.04 -0.04 -0.04 2.40 2.19 1fr6A1 GLN 57 HG3 -0.22 0.06 -0.10 -0.04 2.39 2.09 1fr6A1 GLN 57 HE21 -0.07 0.01 -0.09 -0.04 6.97 6.79 1fr6A1 GLN 57 HE22 -0.12 0.07 -0.20 -0.04 7.69 7.40 1fr6A1 THR 58 H 0.07 0.01 -0.17 -0.55 8.28 7.64 1fr6A1 THR 58 HA 0.01 0.25 0.55 -0.75 4.39 4.45 1fr6A1 THR 58 HB 0.27 0.08 0.13 -0.04 4.32 4.76 1fr6A1 THR 58 HG23 -0.33 0.03 -0.13 -0.04 1.22 0.75 1fr6A1 LEU 59 H -0.04 0.95 0.42 -0.55 8.37 9.16 1fr6A1 LEU 59 HA 0.08 0.14 0.44 -0.75 4.35 4.26 1fr6A1 LEU 59 HB2 -0.09 -0.08 0.02 -0.04 1.64 1.45 1fr6A1 LEU 59 HB3 -0.18 -0.06 -0.18 -0.04 1.64 1.18 1fr6A1 LEU 59 HG 0.05 0.12 -0.17 -0.04 1.64 1.60 1fr6A1 LEU 59 HD13 -0.16 -0.03 -0.23 -0.04 0.93 0.47 1fr6A1 LEU 59 HD23 0.24 -0.05 -0.27 -0.04 0.89 0.77 1fr6A1 PHE 60 H 0.20 1.01 0.36 -0.55 8.34 9.36 1fr6A1 PHE 60 HA 0.02 0.12 0.76 -0.75 4.62 4.76 1fr6A1 PHE 60 HB2 0.10 0.01 -0.04 -0.04 3.15 3.18 1fr6A1 PHE 60 HB3 0.14 0.10 -0.15 -0.04 3.06 3.11 1fr6A1 PHE 60 HD2 0.32 0.08 -0.28 -0.04 7.28 7.37 1fr6A1 PHE 60 HE2 0.22 -0.01 -0.20 -0.04 7.38 7.36 1fr6A1 PHE 60 HZ 0.21 -0.04 -0.28 -0.04 7.32 7.17 1fr6A1 GLU 61 H -1.20 0.16 0.06 -0.55 8.60 7.07 1fr6A1 GLU 61 HA -0.25 0.13 0.47 -0.75 4.29 3.89 1fr6A1 GLU 61 HB2 -1.29 -0.00 0.09 -0.04 2.09 0.85 1fr6A1 GLU 61 HB3 -0.17 -0.05 -0.06 -0.04 1.99 1.68 1fr6A1 GLU 61 HG2 -0.11 0.07 -0.04 -0.04 2.34 2.22 1fr6A1 GLU 61 HG3 -0.29 0.03 -0.06 -0.04 2.34 1.98 1fr6A1 LEU 62 H -0.04 0.71 0.26 -0.55 8.37 8.76 1fr6A1 LEU 62 HA 0.12 0.15 0.50 -0.75 4.35 4.36 1fr6A1 LEU 62 HB2 0.04 0.04 -0.05 -0.04 1.64 1.63 1fr6A1 LEU 62 HB3 0.14 -0.11 -0.05 -0.04 1.64 1.58 1fr6A1 LEU 62 HG 0.01 0.13 -0.09 -0.04 1.64 1.65 1fr6A1 LEU 62 HD13 0.06 -0.03 -0.28 -0.04 0.93 0.64 1fr6A1 LEU 62 HD23 0.15 -0.00 -0.27 -0.04 0.89 0.72 1fr6A1 GLY 63 H 0.07 0.07 -0.30 -0.55 8.43 7.73 1fr6A1 GLY 63 HA2 0.17 0.20 0.33 -0.51 4.01 4.20 1fr6A1 GLY 63 HA3 0.15 -0.00 0.19 -0.51 4.01 3.84 1fr6A1 SER 64 H 0.15 -0.08 0.45 -0.55 8.46 8.43 1fr6A1 SER 64 HA 0.19 0.30 0.65 -0.75 4.49 4.89 1fr6A1 SER 64 HB2 0.17 0.16 0.35 -0.04 3.95 4.59 1fr6A1 SER 64 HB3 0.28 0.03 0.33 -0.04 3.93 4.53 1fr6A1 VAL 65 H 0.14 0.73 -0.46 -0.55 8.24 8.10 1fr6A1 VAL 65 HA 0.05 0.09 0.35 -0.75 4.13 3.87 1fr6A1 VAL 65 HB 0.17 0.08 -0.03 -0.04 2.12 2.29 1fr6A1 VAL 65 HG13 0.20 -0.02 -0.11 -0.04 0.97 0.99 1fr6A1 VAL 65 HG23 0.16 -0.02 -0.47 -0.04 0.95 0.57 1fr6A1 SER 66 H 0.13 0.39 -0.42 -0.55 8.46 8.01 1fr6A1 SER 66 HA 0.15 -0.05 0.17 -0.75 4.49 4.00 1fr6A1 SER 66 HB2 0.08 0.23 -0.37 -0.04 3.95 3.85 1fr6A1 SER 66 HB3 0.02 0.00 -0.21 -0.04 3.93 3.70 1fr6A1 LYS 67 H 0.12 0.40 -0.46 -0.55 8.42 7.92 1fr6A1 LYS 67 HA 0.10 0.02 0.33 -0.75 4.32 4.01 1fr6A1 LYS 67 HB2 0.10 0.26 0.19 -0.04 1.87 2.38 1fr6A1 LYS 67 HB3 0.07 -0.09 0.11 -0.04 1.79 1.84 1fr6A1 LYS 67 HG2 0.09 -0.08 0.18 -0.04 1.46 1.61 1fr6A1 LYS 67 HG3 0.13 0.23 0.26 -0.04 1.46 2.04 1fr6A1 LYS 67 HD2 0.31 0.12 0.19 -0.04 1.69 2.26 1fr6A1 LYS 67 HD3 0.25 -0.01 0.13 -0.04 1.68 2.01 1fr6A1 LYS 67 HE2 -0.20 -0.04 0.02 -0.04 2.99 2.73 1fr6A1 LYS 67 HE3 0.08 -0.09 0.10 -0.04 2.99 3.05 1fr6A1 THR 68 H -0.11 0.55 -0.34 -0.55 8.28 7.83 1fr6A1 THR 68 HA -0.50 0.06 0.42 -0.75 4.39 3.61 1fr6A1 THR 68 HB -1.03 -0.01 -0.03 -0.04 4.32 3.20 1fr6A1 THR 68 HG23 -1.51 0.01 -0.09 -0.04 1.22 -0.41 1fr6A1 PHE 69 H 0.14 0.47 -0.13 -0.55 8.34 8.26 1fr6A1 PHE 69 HA 0.08 0.03 0.35 -0.75 4.62 4.32 1fr6A1 PHE 69 HB2 -0.13 0.18 0.05 -0.04 3.15 3.21 1fr6A1 PHE 69 HB3 -0.25 -0.09 -0.09 -0.04 3.06 2.60 1fr6A1 PHE 69 HD2 -0.54 0.11 -0.04 -0.04 7.28 6.77 1fr6A1 PHE 69 HE2 -0.75 -0.01 -0.20 -0.04 7.38 6.38 1fr6A1 PHE 69 HZ -0.84 -0.03 -0.18 -0.04 7.32 6.23 1fr6A1 ASN 70 H 0.22 0.38 -0.20 -0.55 8.53 8.39 1fr6A1 ASN 70 HA 0.30 -0.06 0.39 -0.75 4.76 4.63 1fr6A1 ASN 70 HB2 0.24 0.05 0.09 -0.04 2.88 3.23 1fr6A1 ASN 70 HB3 0.15 0.22 0.20 -0.04 2.79 3.32 1fr6A1 ASN 70 HD21 0.08 -0.03 -0.03 -0.04 7.03 7.02 1fr6A1 ASN 70 HD22 0.02 0.99 0.16 -0.04 7.74 8.87 1fr6A1 GLY 71 H 0.12 0.66 -0.19 -0.55 8.43 8.47 1fr6A1 GLY 71 HA2 0.17 -0.03 0.35 -0.51 4.01 4.00 1fr6A1 GLY 71 HA3 0.08 0.19 0.11 -0.51 4.01 3.88 1fr6A1 VAL 72 H 0.22 0.46 -0.17 -0.55 8.24 8.19 1fr6A1 VAL 72 HA 0.18 0.11 0.48 -0.75 4.13 4.15 1fr6A1 VAL 72 HB 0.50 0.04 0.11 -0.04 2.12 2.72 1fr6A1 VAL 72 HG13 0.24 -0.02 -0.17 -0.04 0.97 0.99 1fr6A1 VAL 72 HG23 0.20 0.04 -0.00 -0.04 0.95 1.14 1fr6A1 LEU 73 H 0.17 0.67 -0.13 -0.55 8.37 8.53 1fr6A1 LEU 73 HA 0.05 -0.01 0.35 -0.75 4.35 3.98 1fr6A1 LEU 73 HB2 -0.02 -0.02 0.02 -0.04 1.64 1.58 1fr6A1 LEU 73 HB3 0.03 0.12 0.13 -0.04 1.64 1.88 1fr6A1 LEU 73 HG -0.09 0.04 -0.31 -0.04 1.64 1.24 1fr6A1 LEU 73 HD13 -0.07 -0.03 -0.09 -0.04 0.93 0.71 1fr6A1 LEU 73 HD23 -0.44 -0.04 -0.13 -0.04 0.89 0.24 1fr6A1 GLY 74 H 0.19 0.61 -0.23 -0.55 8.43 8.44 1fr6A1 GLY 74 HA2 -0.03 0.03 0.33 -0.51 4.01 3.83 1fr6A1 GLY 74 HA3 0.33 0.07 0.21 -0.51 4.01 4.11 1fr6A1 GLY 75 H 0.15 0.35 -0.47 -0.55 8.43 7.92 1fr6A1 GLY 75 HA2 0.11 -0.01 0.46 -0.51 4.01 4.06 1fr6A1 GLY 75 HA3 0.12 0.21 0.40 -0.51 4.01 4.23 1fr6A1 ASP 76 H 0.07 0.58 -0.16 -0.55 8.40 8.34 1fr6A1 ASP 76 HA 0.04 0.15 0.37 -0.75 4.63 4.43 1fr6A1 ASP 76 HB2 0.05 -0.01 -0.03 -0.04 2.71 2.68 1fr6A1 ASP 76 HB3 0.04 0.14 0.14 -0.04 2.70 2.98 1fr6A1 ALA 77 H 0.01 0.51 -0.10 -0.55 8.40 8.27 1fr6A1 ALA 77 HA -0.02 -0.02 0.28 -0.75 4.34 3.83 1fr6A1 ALA 77 HB3 -0.06 0.03 0.06 -0.04 1.41 1.39 1fr6A1 ILE 78 H 0.04 0.34 -0.55 -0.55 8.25 7.52 1fr6A1 ILE 78 HA 0.03 0.02 0.40 -0.75 4.18 3.87 1fr6A1 ILE 78 HB 0.07 0.13 0.14 -0.04 1.89 2.19 1fr6A1 ILE 78 HG12 0.07 -0.16 -0.16 -0.04 1.49 1.19 1fr6A1 ILE 78 HG13 0.09 0.21 -0.05 -0.04 1.21 1.41 1fr6A1 ILE 78 HG23 0.06 -0.00 -0.18 -0.04 0.93 0.76 1fr6A1 ILE 78 HD13 0.10 -0.02 -0.08 -0.04 0.88 0.83 1fr6A1 ALA 79 H 0.04 0.63 -0.01 -0.55 8.40 8.52 1fr6A1 ALA 79 HA 0.03 0.01 0.45 -0.75 4.34 4.07 1fr6A1 ALA 79 HB3 0.03 0.01 0.16 -0.04 1.41 1.56 1fr6A1 ARG 80 H 0.01 0.49 -0.25 -0.55 8.46 8.16 1fr6A1 ARG 80 HA 0.01 0.01 0.37 -0.75 4.34 3.97 1fr6A1 ARG 80 HB2 -0.00 0.06 -0.02 -0.04 1.90 1.90 1fr6A1 ARG 80 HB3 0.00 -0.03 0.09 -0.04 1.80 1.83 1fr6A1 ARG 80 HG2 0.00 -0.09 -0.01 -0.04 1.67 1.53 1fr6A1 ARG 80 HG3 0.00 0.21 -0.10 -0.04 1.67 1.74 1fr6A1 ARG 80 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.11 1fr6A1 ARG 80 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1fr6A1 GLY 81 H 0.02 0.47 -0.69 -0.55 8.43 7.68 1fr6A1 GLY 81 HA2 0.03 0.11 0.32 -0.51 4.01 3.96 1fr6A1 GLY 81 HA3 0.02 -0.02 0.41 -0.51 4.01 3.90 1fr6A1 GLU 82 H 0.01 0.43 -0.03 -0.55 8.60 8.47 1fr6A1 GLU 82 HA 0.02 0.10 0.56 -0.75 4.29 4.22 1fr6A1 GLU 82 HB2 -0.02 0.22 0.15 -0.04 2.09 2.39 1fr6A1 GLU 82 HB3 -0.03 -0.05 -0.06 -0.04 1.99 1.81 1fr6A1 GLU 82 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.22 1fr6A1 GLU 82 HG3 -0.00 0.06 -0.09 -0.04 2.34 2.26 1fr6A1 ILE 83 H 0.00 0.27 0.04 -0.55 8.25 8.01 1fr6A1 ILE 83 HA 0.08 0.20 0.70 -0.75 4.18 4.40 1fr6A1 ILE 83 HB -0.16 -0.11 0.05 -0.04 1.89 1.63 1fr6A1 ILE 83 HG12 -0.09 0.01 -0.23 -0.04 1.49 1.13 1fr6A1 ILE 83 HG13 -0.01 -0.06 -0.39 -0.04 1.21 0.71 1fr6A1 ILE 83 HG23 -0.41 0.01 -0.14 -0.04 0.93 0.35 1fr6A1 ILE 83 HD13 -0.17 -0.00 -0.09 -0.04 0.88 0.57 1fr6A1 LYS 84 H 0.08 0.25 0.06 -0.55 8.42 8.26 1fr6A1 LYS 84 HA 0.06 0.22 0.76 -0.75 4.32 4.60 1fr6A1 LYS 84 HB2 0.10 0.04 -0.00 -0.04 1.87 1.97 1fr6A1 LYS 84 HB3 0.07 -0.21 -0.10 -0.04 1.79 1.51 1fr6A1 LYS 84 HG2 0.05 -0.03 -0.01 -0.04 1.46 1.43 1fr6A1 LYS 84 HG3 0.05 0.18 -0.05 -0.04 1.46 1.60 1fr6A1 LYS 84 HD2 0.07 0.04 -0.13 -0.04 1.69 1.63 1fr6A1 LYS 84 HD3 0.06 -0.05 -0.07 -0.04 1.68 1.57 1fr6A1 LYS 84 HE2 0.04 0.07 -0.06 -0.04 2.99 3.00 1fr6A1 LYS 84 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.92 1fr6A1 LEU 85 H 0.06 0.26 0.07 -0.55 8.37 8.21 1fr6A1 LEU 85 HA 0.07 0.04 0.32 -0.75 4.35 4.02 1fr6A1 LEU 85 HB2 0.03 0.04 0.10 -0.04 1.64 1.78 1fr6A1 LEU 85 HB3 -0.04 -0.01 0.01 -0.04 1.64 1.56 1fr6A1 LEU 85 HG 0.05 -0.01 0.01 -0.04 1.64 1.64 1fr6A1 LEU 85 HD13 -0.12 0.04 -0.04 -0.04 0.93 0.77 1fr6A1 LEU 85 HD23 -0.02 -0.00 -0.15 -0.04 0.89 0.68 1fr6A1 SER 86 H 0.05 0.10 -0.27 -0.55 8.46 7.78 1fr6A1 SER 86 HA 0.02 0.03 0.38 -0.75 4.49 4.16 1fr6A1 SER 86 HB2 0.04 0.04 0.05 -0.04 3.95 4.04 1fr6A1 SER 86 HB3 0.03 0.01 0.05 -0.04 3.93 3.98 1fr6A1 ASP 87 H 0.10 0.54 -0.28 -0.55 8.40 8.22 1fr6A1 ASP 87 HA 0.10 0.07 0.45 -0.75 4.63 4.50 1fr6A1 ASP 87 HB2 0.22 0.14 0.16 -0.04 2.71 3.19 1fr6A1 ASP 87 HB3 0.43 0.08 -0.03 -0.04 2.70 3.13 1fr6A1 PRO 88 HA 0.14 0.20 0.50 -0.51 4.44 4.77 1fr6A1 PRO 88 HB2 0.06 -0.17 0.09 -0.04 2.28 2.22 1fr6A1 PRO 88 HB3 0.10 0.21 0.16 -0.04 2.02 2.45 1fr6A1 PRO 88 HG2 0.03 0.00 0.11 -0.04 2.03 2.13 1fr6A1 PRO 88 HG3 0.06 0.10 0.12 -0.04 2.03 2.27 1fr6A1 PRO 88 HD2 0.04 0.06 0.22 -0.04 3.68 3.95 1fr6A1 PRO 88 HD3 0.07 0.15 0.23 -0.04 3.65 4.06 1fr6A1 VAL 89 H 0.19 0.67 0.35 -0.55 8.24 8.91 1fr6A1 VAL 89 HA 0.18 0.03 0.29 -0.75 4.13 3.87 1fr6A1 VAL 89 HB 0.20 0.12 0.12 -0.04 2.12 2.51 1fr6A1 VAL 89 HG13 -0.31 -0.01 -0.11 -0.04 0.97 0.50 1fr6A1 VAL 89 HG23 0.27 0.03 -0.17 -0.04 0.95 1.04 1fr6A1 THR 90 H 0.08 0.11 -0.31 -0.55 8.28 7.62 1fr6A1 THR 90 HA -0.03 0.25 0.28 -0.75 4.39 4.14 1fr6A1 THR 90 HB 0.03 0.11 -0.01 -0.04 4.32 4.40 1fr6A1 THR 90 HG23 0.09 -0.01 -0.01 -0.04 1.22 1.25 1fr6A1 GLN 91 H -0.03 0.19 -0.34 -0.55 8.47 7.74 1fr6A1 GLN 91 HA -0.17 -0.02 0.25 -0.75 4.36 3.67 1fr6A1 GLN 91 HB2 -0.17 -0.08 0.08 -0.04 2.15 1.94 1fr6A1 GLN 91 HB3 -0.21 0.35 0.09 -0.04 2.02 2.22 1fr6A1 GLN 91 HG2 -1.81 0.02 -0.17 -0.04 2.40 0.39 1fr6A1 GLN 91 HG3 -0.72 -0.00 -0.13 -0.04 2.39 1.49 1fr6A1 GLN 91 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.84 1fr6A1 GLN 91 HE22 -0.20 0.05 -0.03 -0.04 7.69 7.48 1fr6A1 TYR 92 H 0.00 0.22 -0.58 -0.55 8.29 7.38 1fr6A1 TYR 92 HA -0.01 0.12 0.75 -0.75 4.56 4.67 1fr6A1 TYR 92 HB2 -0.02 0.06 0.00 -0.04 3.06 3.06 1fr6A1 TYR 92 HB3 -0.08 -0.02 0.09 -0.04 2.98 2.93 1fr6A1 TYR 92 HD2 -0.02 0.04 -0.05 -0.04 7.15 7.08 1fr6A1 TYR 92 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.75 1fr6A1 TRP 93 H 0.14 0.44 -0.30 -0.55 7.97 7.70 1fr6A1 TRP 93 HA -0.06 0.06 0.69 -0.75 4.62 4.55 1fr6A1 TRP 93 HB2 -0.13 0.03 -0.14 -0.04 3.23 2.95 1fr6A1 TRP 93 HB3 -0.21 0.04 0.19 -0.04 3.23 3.21 1fr6A1 TRP 93 HD1 -0.06 -0.05 0.01 -0.04 7.22 7.08 1fr6A1 TRP 93 HE1 -0.03 -0.04 -0.04 -0.04 10.20 10.05 1fr6A1 TRP 93 HE3 -0.36 0.08 -0.04 -0.04 7.59 7.23 1fr6A1 TRP 93 HZ2 0.01 -0.05 -0.05 -0.04 7.44 7.31 1fr6A1 TRP 93 HZ3 -0.37 0.02 -0.06 -0.04 7.13 6.67 1fr6A1 TRP 93 HH2 0.11 -0.08 -0.20 -0.04 7.19 6.98 1fr6A1 PRO 94 HA -0.01 0.11 0.43 -0.51 4.44 4.46 1fr6A1 PRO 94 HB2 0.02 -0.04 -0.05 -0.04 2.28 2.18 1fr6A1 PRO 94 HB3 0.00 0.01 0.01 -0.04 2.02 2.00 1fr6A1 PRO 94 HG2 0.03 -0.01 0.00 -0.04 2.03 2.00 1fr6A1 PRO 94 HG3 -0.01 0.19 -0.05 -0.04 2.03 2.12 1fr6A1 PRO 94 HD2 0.17 -0.03 0.09 -0.04 3.68 3.87 1fr6A1 PRO 94 HD3 0.10 0.26 -0.36 -0.04 3.65 3.61 1fr6A1 GLU 95 H 0.14 0.13 -0.18 -0.55 8.60 8.15 1fr6A1 GLU 95 HA -0.03 0.04 0.29 -0.75 4.29 3.84 1fr6A1 GLU 95 HB2 0.12 -0.00 0.07 -0.04 2.09 2.23 1fr6A1 GLU 95 HB3 0.10 0.00 -0.01 -0.04 1.99 2.04 1fr6A1 GLU 95 HG2 0.08 -0.03 -0.09 -0.04 2.34 2.26 1fr6A1 GLU 95 HG3 -0.08 0.02 -0.06 -0.04 2.34 2.18 1fr6A1 LEU 96 H -0.49 0.23 -0.67 -0.55 8.37 6.90 1fr6A1 LEU 96 HA -0.49 0.02 0.48 -0.75 4.35 3.61 1fr6A1 LEU 96 HB2 -1.66 -0.14 0.01 -0.04 1.64 -0.20 1fr6A1 LEU 96 HB3 -0.69 0.42 0.12 -0.04 1.64 1.46 1fr6A1 LEU 96 HG -0.80 0.04 -0.02 -0.04 1.64 0.82 1fr6A1 LEU 96 HD13 -1.08 -0.01 -0.11 -0.04 0.93 -0.31 1fr6A1 LEU 96 HD23 -0.82 -0.00 -0.06 -0.04 0.89 -0.03 1fr6A1 THR 97 H -0.14 0.30 0.19 -0.55 8.28 8.08 1fr6A1 THR 97 HA -0.01 0.01 0.42 -0.75 4.39 4.05 1fr6A1 THR 97 HB -0.03 0.01 0.13 -0.04 4.32 4.39 1fr6A1 THR 97 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.05 1fr6A1 GLY 98 H 0.06 0.04 0.10 -0.55 8.43 8.09 1fr6A1 GLY 98 HA2 0.06 -0.07 0.44 -0.51 4.01 3.93 1fr6A1 GLY 98 HA3 0.15 0.40 0.96 -0.51 4.01 5.01 1fr6A1 LYS 99 H 0.04 0.17 0.18 -0.55 8.42 8.26 1fr6A1 LYS 99 HA 0.07 0.00 0.37 -0.75 4.32 4.00 1fr6A1 LYS 99 HB2 -0.02 0.05 0.07 -0.04 1.87 1.94 1fr6A1 LYS 99 HB3 -0.00 0.04 0.11 -0.04 1.79 1.89 1fr6A1 LYS 99 HG2 0.02 -0.08 0.16 -0.04 1.46 1.52 1fr6A1 LYS 99 HG3 0.00 0.04 0.08 -0.04 1.46 1.54 1fr6A1 LYS 99 HD2 0.03 -0.02 0.08 -0.04 1.69 1.74 1fr6A1 LYS 99 HD3 0.02 0.01 0.05 -0.04 1.68 1.72 1fr6A1 LYS 99 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 1fr6A1 LYS 99 HE3 0.00 0.02 0.05 -0.04 2.99 3.02 1fr6A1 GLN 100 H -0.02 0.18 -0.55 -0.55 8.47 7.54 1fr6A1 GLN 100 HA -0.20 0.06 0.53 -0.75 4.36 4.00 1fr6A1 GLN 100 HB2 -0.60 0.00 0.11 -0.04 2.15 1.63 1fr6A1 GLN 100 HB3 -0.31 -0.05 0.08 -0.04 2.02 1.70 1fr6A1 GLN 100 HG2 -0.65 -0.03 -0.13 -0.04 2.40 1.56 1fr6A1 GLN 100 HG3 -0.71 0.19 -0.03 -0.04 2.39 1.80 1fr6A1 GLN 100 HE21 0.04 0.33 0.11 -0.04 6.97 7.41 1fr6A1 GLN 100 HE22 -0.12 0.86 0.04 -0.04 7.69 8.42 1fr6A1 TRP 101 H 0.19 0.52 0.00 -0.55 7.97 8.14 1fr6A1 TRP 101 HA 0.19 0.14 0.69 -0.75 4.62 4.89 1fr6A1 TRP 101 HB2 0.05 0.19 0.05 -0.04 3.23 3.48 1fr6A1 TRP 101 HB3 0.08 -0.09 -0.03 -0.04 3.23 3.14 1fr6A1 TRP 101 HD1 0.06 0.11 -0.07 -0.04 7.22 7.28 1fr6A1 TRP 101 HE1 0.21 0.52 0.01 -0.04 10.20 10.89 1fr6A1 TRP 101 HE3 0.14 -0.04 0.06 -0.04 7.59 7.71 1fr6A1 TRP 101 HZ2 0.08 -0.03 -0.02 -0.04 7.44 7.42 1fr6A1 TRP 101 HZ3 0.01 -0.06 -0.07 -0.04 7.13 6.96 1fr6A1 TRP 101 HH2 -0.32 -0.06 -0.07 -0.04 7.19 6.70 1fr6A1 GLN 102 H 0.18 0.15 -0.21 -0.55 8.47 8.05 1fr6A1 GLN 102 HA 0.17 0.02 0.43 -0.75 4.36 4.22 1fr6A1 GLN 102 HB2 0.08 0.10 0.12 -0.04 2.15 2.42 1fr6A1 GLN 102 HB3 0.09 -0.00 0.04 -0.04 2.02 2.10 1fr6A1 GLN 102 HG2 0.11 0.01 0.01 -0.04 2.40 2.48 1fr6A1 GLN 102 HG3 0.10 -0.06 0.05 -0.04 2.39 2.44 1fr6A1 GLN 102 HE21 0.04 0.00 0.02 -0.04 6.97 6.99 1fr6A1 GLN 102 HE22 0.05 -0.06 -0.01 -0.04 7.69 7.64 1fr6A1 GLY 103 H 0.12 0.19 -0.15 -0.55 8.43 8.04 1fr6A1 GLY 103 HA2 0.15 0.13 0.57 -0.51 4.01 4.35 1fr6A1 GLY 103 HA3 0.14 0.01 0.33 -0.51 4.01 3.98 1fr6A1 ILE 104 H 0.29 0.40 -0.44 -0.55 8.25 7.96 1fr6A1 ILE 104 HA 0.78 0.02 0.72 -0.75 4.18 4.95 1fr6A1 ILE 104 HB 0.61 0.22 0.25 -0.04 1.89 2.92 1fr6A1 ILE 104 HG12 0.18 -0.03 -0.08 -0.04 1.49 1.53 1fr6A1 ILE 104 HG13 0.18 -0.04 0.02 -0.04 1.21 1.34 1fr6A1 ILE 104 HG23 0.61 -0.03 -0.10 -0.04 0.93 1.37 1fr6A1 ILE 104 HD13 -0.09 -0.01 0.00 -0.04 0.88 0.74 1fr6A1 SER 105 H 0.12 0.09 0.15 -0.55 8.46 8.27 1fr6A1 SER 105 HA 0.13 0.24 0.55 -0.75 4.49 4.66 1fr6A1 SER 105 HB2 -0.01 0.12 0.05 -0.04 3.95 4.07 1fr6A1 SER 105 HB3 -0.06 0.09 0.02 -0.04 3.93 3.94 1fr6A1 LEU 106 H 0.09 0.54 0.16 -0.55 8.37 8.61 1fr6A1 LEU 106 HA 0.18 -0.04 0.46 -0.75 4.35 4.20 1fr6A1 LEU 106 HB2 0.12 0.23 0.17 -0.04 1.64 2.12 1fr6A1 LEU 106 HB3 0.22 -0.11 -0.00 -0.04 1.64 1.70 1fr6A1 LEU 106 HG 0.17 0.11 -0.15 -0.04 1.64 1.73 1fr6A1 LEU 106 HD13 -0.19 -0.01 -0.09 -0.04 0.93 0.60 1fr6A1 LEU 106 HD23 0.14 -0.02 -0.03 -0.04 0.89 0.94 1fr6A1 LEU 107 H -0.03 0.40 -0.10 -0.55 8.37 8.10 1fr6A1 LEU 107 HA -0.12 0.05 0.37 -0.75 4.35 3.89 1fr6A1 LEU 107 HB2 -0.04 -0.07 -0.04 -0.04 1.64 1.45 1fr6A1 LEU 107 HB3 -0.06 -0.00 -0.04 -0.04 1.64 1.49 1fr6A1 LEU 107 HG 0.24 -0.00 -0.16 -0.04 1.64 1.67 1fr6A1 LEU 107 HD13 -0.14 0.01 -0.04 -0.04 0.93 0.71 1fr6A1 LEU 107 HD23 0.02 0.02 -0.11 -0.04 0.89 0.78 1fr6A1 HIS 108 H -0.16 0.11 -0.37 -0.55 8.41 7.45 1fr6A1 HIS 108 HA 0.16 0.05 0.09 -0.75 4.63 4.17 1fr6A1 HIS 108 HB2 0.18 0.16 -0.00 -0.04 3.26 3.56 1fr6A1 HIS 108 HB3 0.14 -0.10 -0.31 -0.04 3.20 2.89 1fr6A1 HIS 108 HD2 0.34 -0.02 -0.10 -0.04 6.97 7.14 1fr6A1 HIS 108 HE1 0.18 0.33 0.19 -0.04 7.75 8.40 1fr6A1 LEU 109 H 0.17 0.36 -0.31 -0.55 8.37 8.05 1fr6A1 LEU 109 HA 0.10 -0.06 0.27 -0.75 4.35 3.91 1fr6A1 LEU 109 HB2 0.17 0.09 0.10 -0.04 1.64 1.96 1fr6A1 LEU 109 HB3 0.15 0.03 -0.11 -0.04 1.64 1.66 1fr6A1 LEU 109 HG 0.26 0.05 -0.07 -0.04 1.64 1.84 1fr6A1 LEU 109 HD13 0.08 -0.00 -0.15 -0.04 0.93 0.81 1fr6A1 LEU 109 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.96 1fr6A1 ALA 110 H -0.16 0.62 -0.02 -0.55 8.40 8.29 1fr6A1 ALA 110 HA -0.65 -0.08 0.35 -0.75 4.34 3.21 1fr6A1 ALA 110 HB3 -1.01 0.00 0.08 -0.04 1.41 0.44 1fr6A1 THR 111 H -0.16 0.67 -0.22 -0.55 8.28 8.02 1fr6A1 THR 111 HA -0.46 0.17 0.71 -0.75 4.39 4.06 1fr6A1 THR 111 HB 0.23 -0.05 0.09 -0.04 4.32 4.55 1fr6A1 THR 111 HG23 0.02 0.04 -0.06 -0.04 1.22 1.18 1fr6A1 TYR 112 H -0.26 0.47 -0.31 -0.55 8.29 7.64 1fr6A1 TYR 112 HA 0.00 -0.04 0.33 -0.75 4.56 4.10 1fr6A1 TYR 112 HB2 -0.01 0.03 0.02 -0.04 3.06 3.06 1fr6A1 TYR 112 HB3 -0.02 0.08 -0.06 -0.04 2.98 2.95 1fr6A1 TYR 112 HD2 -0.08 0.10 -0.03 -0.04 7.15 7.10 1fr6A1 TYR 112 HE2 -0.16 0.01 0.03 -0.04 6.85 6.69 1fr6A1 THR 113 H 0.04 0.43 -0.25 -0.55 8.28 7.95 1fr6A1 THR 113 HA -0.07 0.31 0.95 -0.75 4.39 4.83 1fr6A1 THR 113 HB -0.53 -0.12 0.10 -0.04 4.32 3.73 1fr6A1 THR 113 HG23 -0.96 0.09 -0.23 -0.04 1.22 0.08 1fr6A1 ALA 114 H 0.10 0.10 -0.21 -0.55 8.40 7.84 1fr6A1 ALA 114 HA -0.02 0.11 0.60 -0.75 4.34 4.28 1fr6A1 ALA 114 HB3 0.09 0.01 -0.12 -0.04 1.41 1.34 1fr6A1 GLY 115 H 0.23 -0.29 -0.00 -0.55 8.43 7.83 1fr6A1 GLY 115 HA2 0.35 0.12 0.11 -0.51 4.01 4.08 1fr6A1 GLY 115 HA3 0.19 0.31 0.67 -0.51 4.01 4.68 1fr6A1 GLY 116 H 0.34 -0.20 0.08 -0.55 8.43 8.10 1fr6A1 GLY 116 HA2 0.34 0.12 0.31 -0.51 4.01 4.27 1fr6A1 GLY 116 HA3 -0.24 0.10 0.65 -0.51 4.01 4.00 1fr6A1 LEU 117 H 0.12 -0.03 0.08 -0.55 8.37 8.00 1fr6A1 LEU 117 HA -0.39 0.14 0.44 -0.75 4.35 3.78 1fr6A1 LEU 117 HB2 -0.11 -0.16 0.01 -0.04 1.64 1.34 1fr6A1 LEU 117 HB3 -0.06 -0.00 -0.16 -0.04 1.64 1.37 1fr6A1 LEU 117 HG -1.87 0.05 -0.18 -0.04 1.64 -0.41 1fr6A1 LEU 117 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.70 1fr6A1 LEU 117 HD23 -0.23 0.02 -0.11 -0.04 0.89 0.52 1fr6A1 PRO 118 HA 0.11 0.13 0.45 -0.51 4.44 4.62 1fr6A1 PRO 118 HB2 0.13 0.04 0.11 -0.04 2.28 2.52 1fr6A1 PRO 118 HB3 0.15 0.06 0.11 -0.04 2.02 2.30 1fr6A1 PRO 118 HG2 0.38 0.01 0.01 -0.04 2.03 2.39 1fr6A1 PRO 118 HG3 0.44 0.04 0.08 -0.04 2.03 2.55 1fr6A1 PRO 118 HD2 -0.07 0.05 0.11 -0.04 3.68 3.72 1fr6A1 PRO 118 HD3 0.02 0.26 0.16 -0.04 3.65 4.05 1fr6A1 LEU 119 H 0.09 0.18 0.20 -0.55 8.37 8.30 1fr6A1 LEU 119 HA 0.09 0.03 0.64 -0.75 4.35 4.35 1fr6A1 LEU 119 HB2 0.10 0.20 0.19 -0.04 1.64 2.09 1fr6A1 LEU 119 HB3 0.08 -0.06 0.16 -0.04 1.64 1.79 1fr6A1 LEU 119 HG 0.09 -0.08 -0.17 -0.04 1.64 1.45 1fr6A1 LEU 119 HD13 0.22 -0.00 0.03 -0.04 0.93 1.13 1fr6A1 LEU 119 HD23 0.07 0.01 0.00 -0.04 0.89 0.93 1fr6A1 GLN 120 H 0.06 0.20 -0.07 -0.55 8.47 8.12 1fr6A1 GLN 120 HA 0.06 0.12 0.79 -0.75 4.36 4.58 1fr6A1 GLN 120 HB2 0.00 0.03 -0.17 -0.04 2.15 1.97 1fr6A1 GLN 120 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1fr6A1 GLN 120 HG2 0.04 -0.12 -0.27 -0.04 2.40 2.02 1fr6A1 GLN 120 HG3 0.01 0.03 -0.07 -0.04 2.39 2.31 1fr6A1 GLN 120 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1fr6A1 GLN 120 HE22 0.04 -0.00 -0.09 -0.04 7.69 7.60 1fr6A1 VAL 121 H -0.03 0.16 0.09 -0.55 8.24 7.91 1fr6A1 VAL 121 HA -0.48 0.18 0.55 -0.75 4.13 3.63 1fr6A1 VAL 121 HB -0.15 -0.02 -0.01 -0.04 2.12 1.90 1fr6A1 VAL 121 HG13 -0.68 0.02 -0.05 -0.04 0.97 0.22 1fr6A1 VAL 121 HG23 -0.04 -0.00 -0.07 -0.04 0.95 0.80 1fr6A1 PRO 122 HA -0.08 0.06 0.38 -0.51 4.44 4.30 1fr6A1 PRO 122 HB2 -0.09 -0.07 0.09 -0.04 2.28 2.16 1fr6A1 PRO 122 HB3 -0.04 0.09 0.09 -0.04 2.02 2.12 1fr6A1 PRO 122 HG2 -0.24 0.04 0.08 -0.04 2.03 1.88 1fr6A1 PRO 122 HG3 0.02 0.12 0.09 -0.04 2.03 2.21 1fr6A1 PRO 122 HD2 -1.42 0.08 0.18 -0.04 3.68 2.49 1fr6A1 PRO 122 HD3 -0.49 0.26 0.24 -0.04 3.65 3.62 1fr6A1 ASP 123 H -0.05 0.20 0.24 -0.55 8.40 8.24 1fr6A1 ASP 123 HA -0.05 0.15 0.29 -0.75 4.63 4.27 1fr6A1 ASP 123 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.77 1fr6A1 ASP 123 HB3 -0.01 0.01 0.20 -0.04 2.70 2.86 1fr6A1 ASP 124 H -0.05 0.30 -1.05 -0.55 8.40 7.04 1fr6A1 ASP 124 HA -0.01 0.14 0.58 -0.75 4.63 4.58 1fr6A1 ASP 124 HB2 -0.00 0.01 0.11 -0.04 2.71 2.78 1fr6A1 ASP 124 HB3 -0.01 -0.02 -0.06 -0.04 2.70 2.57 1fr6A1 VAL 125 H -0.06 0.29 -0.16 -0.55 8.24 7.76 1fr6A1 VAL 125 HA -0.02 0.00 0.64 -0.75 4.13 3.99 1fr6A1 VAL 125 HB -0.19 0.29 0.14 -0.04 2.12 2.32 1fr6A1 VAL 125 HG13 -0.12 -0.06 -0.19 -0.04 0.97 0.57 1fr6A1 VAL 125 HG23 -0.14 -0.01 -0.07 -0.04 0.95 0.69 1fr6A1 THR 126 H 0.00 0.20 -0.14 -0.55 8.28 7.79 1fr6A1 THR 126 HA -0.00 0.14 0.76 -0.75 4.39 4.54 1fr6A1 THR 126 HB 0.01 0.00 0.11 -0.04 4.32 4.40 1fr6A1 THR 126 HG23 -0.00 -0.03 -0.27 -0.04 1.22 0.88 1fr6A1 ASP 127 H 0.02 0.28 0.02 -0.55 8.40 8.17 1fr6A1 ASP 127 HA 0.02 0.17 0.56 -0.75 4.63 4.63 1fr6A1 ASP 127 HB2 0.02 0.08 0.17 -0.04 2.71 2.95 1fr6A1 ASP 127 HB3 0.02 0.13 -0.30 -0.04 2.70 2.51 1fr6A1 LYS 128 H 0.04 0.26 0.17 -0.55 8.42 8.33 1fr6A1 LYS 128 HA 0.11 0.14 0.61 -0.75 4.32 4.43 1fr6A1 LYS 128 HB2 0.05 0.04 0.11 -0.04 1.87 2.03 1fr6A1 LYS 128 HB3 0.11 0.10 0.06 -0.04 1.79 2.02 1fr6A1 LYS 128 HG2 0.02 0.05 0.01 -0.04 1.46 1.49 1fr6A1 LYS 128 HG3 0.02 -0.07 -0.06 -0.04 1.46 1.30 1fr6A1 LYS 128 HD2 -0.06 -0.01 -0.00 -0.04 1.69 1.57 1fr6A1 LYS 128 HD3 -0.02 0.01 0.02 -0.04 1.68 1.64 1fr6A1 LYS 128 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1fr6A1 LYS 128 HE3 -0.13 0.02 -0.01 -0.04 2.99 2.83 1fr6A1 ALA 129 H 0.07 0.06 -0.02 -0.55 8.40 7.96 1fr6A1 ALA 129 HA 0.10 0.16 0.39 -0.75 4.34 4.23 1fr6A1 ALA 129 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 1fr6A1 ALA 130 H 0.07 -0.03 -0.40 -0.55 8.40 7.49 1fr6A1 ALA 130 HA 0.08 0.14 0.53 -0.75 4.34 4.34 1fr6A1 ALA 130 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1fr6A1 LEU 131 H 0.14 0.13 -0.23 -0.55 8.37 7.87 1fr6A1 LEU 131 HA 0.16 0.07 0.44 -0.75 4.35 4.27 1fr6A1 LEU 131 HB2 0.15 0.02 0.11 -0.04 1.64 1.88 1fr6A1 LEU 131 HB3 0.35 0.07 0.06 -0.04 1.64 2.07 1fr6A1 LEU 131 HG 0.64 0.07 -0.05 -0.04 1.64 2.26 1fr6A1 LEU 131 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 1fr6A1 LEU 131 HD23 0.15 -0.02 -0.08 -0.04 0.89 0.90 1fr6A1 LEU 132 H 0.24 0.37 -0.28 -0.55 8.37 8.16 1fr6A1 LEU 132 HA -0.03 0.12 0.53 -0.75 4.35 4.21 1fr6A1 LEU 132 HB2 0.27 -0.01 0.04 -0.04 1.64 1.91 1fr6A1 LEU 132 HB3 0.14 0.10 0.13 -0.04 1.64 1.97 1fr6A1 LEU 132 HG -0.09 0.02 -0.23 -0.04 1.64 1.31 1fr6A1 LEU 132 HD13 -0.78 0.01 -0.12 -0.04 0.93 0.01 1fr6A1 LEU 132 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1fr6A1 ARG 133 H 0.11 0.27 -0.11 -0.55 8.46 8.18 1fr6A1 ARG 133 HA 0.06 0.06 0.33 -0.75 4.34 4.04 1fr6A1 ARG 133 HB2 0.09 0.04 0.20 -0.04 1.90 2.19 1fr6A1 ARG 133 HB3 0.11 0.07 0.01 -0.04 1.80 1.95 1fr6A1 ARG 133 HG2 0.06 0.02 -0.00 -0.04 1.67 1.71 1fr6A1 ARG 133 HG3 0.05 -0.00 0.05 -0.04 1.67 1.73 1fr6A1 ARG 133 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.20 1fr6A1 ARG 133 HD3 0.06 -0.00 0.01 -0.04 3.22 3.25 1fr6A1 PHE 134 H 0.23 0.42 -0.26 -0.55 8.34 8.18 1fr6A1 PHE 134 HA 0.02 0.01 0.31 -0.75 4.62 4.21 1fr6A1 PHE 134 HB2 -0.05 0.00 0.12 -0.04 3.15 3.18 1fr6A1 PHE 134 HB3 -0.15 0.18 0.15 -0.04 3.06 3.19 1fr6A1 PHE 134 HD2 -0.56 0.02 0.00 -0.04 7.28 6.71 1fr6A1 PHE 134 HE2 -0.26 -0.01 -0.01 -0.04 7.38 7.06 1fr6A1 PHE 134 HZ -0.11 0.03 0.03 -0.04 7.32 7.22 1fr6A1 TYR 135 H 0.22 0.41 -0.15 -0.55 8.29 8.22 1fr6A1 TYR 135 HA 0.04 -0.00 0.39 -0.75 4.56 4.23 1fr6A1 TYR 135 HB2 -0.10 0.04 0.15 -0.04 3.06 3.11 1fr6A1 TYR 135 HB3 0.02 0.01 0.00 -0.04 2.98 2.98 1fr6A1 TYR 135 HD2 0.28 0.07 -0.00 -0.04 7.15 7.46 1fr6A1 TYR 135 HE2 0.17 -0.06 -0.04 -0.04 6.85 6.87 1fr6A1 GLN 136 H 0.13 0.50 -0.32 -0.55 8.47 8.23 1fr6A1 GLN 136 HA 0.18 0.12 0.47 -0.75 4.36 4.37 1fr6A1 GLN 136 HB2 0.01 0.02 0.02 -0.04 2.15 2.17 1fr6A1 GLN 136 HB3 0.06 -0.03 0.11 -0.04 2.02 2.12 1fr6A1 GLN 136 HG2 0.02 -0.12 -0.02 -0.04 2.40 2.25 1fr6A1 GLN 136 HG3 0.06 0.15 0.11 -0.04 2.39 2.67 1fr6A1 GLN 136 HE21 -0.11 -0.02 -0.03 -0.04 6.97 6.77 1fr6A1 GLN 136 HE22 -0.02 -0.05 -0.11 -0.04 7.69 7.47 1fr6A1 ASN 137 H 0.09 0.72 0.01 -0.55 8.53 8.81 1fr6A1 ASN 137 HA 0.03 0.09 0.61 -0.75 4.76 4.73 1fr6A1 ASN 137 HB2 0.04 -0.02 -0.04 -0.04 2.88 2.82 1fr6A1 ASN 137 HB3 0.01 -0.09 0.13 -0.04 2.79 2.80 1fr6A1 ASN 137 HD21 0.06 -0.13 -0.06 -0.04 7.03 6.86 1fr6A1 ASN 137 HD22 0.07 -0.05 -0.05 -0.04 7.74 7.67 1fr6A1 TRP 138 H 0.21 0.19 -0.49 -0.55 7.97 7.34 1fr6A1 TRP 138 HA -0.22 -0.06 0.43 -0.75 4.62 4.02 1fr6A1 TRP 138 HB2 -0.56 -0.05 0.04 -0.04 3.23 2.61 1fr6A1 TRP 138 HB3 -0.22 0.06 0.07 -0.04 3.23 3.11 1fr6A1 TRP 138 HD1 -0.21 -0.04 -0.02 -0.04 7.22 6.90 1fr6A1 TRP 138 HE1 -0.19 0.37 -0.31 -0.04 10.20 10.03 1fr6A1 TRP 138 HE3 -0.45 0.15 -0.13 -0.04 7.59 7.11 1fr6A1 TRP 138 HZ2 -0.23 -0.14 -0.60 -0.04 7.44 6.43 1fr6A1 TRP 138 HZ3 -1.92 0.01 -0.23 -0.04 7.13 4.95 1fr6A1 TRP 138 HH2 -0.52 0.09 -0.26 -0.04 7.19 6.46 1fr6A1 GLN 139 H -0.61 0.11 0.12 -0.55 8.47 7.54 1fr6A1 GLN 139 HA -0.79 0.14 0.74 -0.75 4.36 3.70 1fr6A1 GLN 139 HB2 -0.30 0.02 0.06 -0.04 2.15 1.89 1fr6A1 GLN 139 HB3 -0.36 -0.04 0.12 -0.04 2.02 1.70 1fr6A1 GLN 139 HG2 -0.33 0.07 0.01 -0.04 2.40 2.11 1fr6A1 GLN 139 HG3 -0.25 0.02 -0.01 -0.04 2.39 2.10 1fr6A1 GLN 139 HE21 -0.12 -0.06 -0.00 -0.04 6.97 6.74 1fr6A1 GLN 139 HE22 -0.16 0.01 -0.00 -0.04 7.69 7.49 1fr6A1 PRO 140 HA -0.64 0.12 0.41 -0.51 4.44 3.82 1fr6A1 PRO 140 HB2 -0.40 0.02 -0.11 -0.04 2.28 1.75 1fr6A1 PRO 140 HB3 -0.50 0.03 0.04 -0.04 2.02 1.55 1fr6A1 PRO 140 HG2 -0.54 -0.03 0.04 -0.04 2.03 1.46 1fr6A1 PRO 140 HG3 -1.01 0.09 0.02 -0.04 2.03 1.10 1fr6A1 PRO 140 HD2 -0.71 0.04 0.19 -0.04 3.68 3.16 1fr6A1 PRO 140 HD3 -1.47 0.27 0.02 -0.04 3.65 2.43 1fr6A1 GLN 141 H -0.56 0.84 0.44 -0.55 8.47 8.63 1fr6A1 GLN 141 HA -0.59 0.07 0.64 -0.75 4.36 3.73 1fr6A1 GLN 141 HB2 -1.68 0.06 0.18 -0.04 2.15 0.67 1fr6A1 GLN 141 HB3 -2.04 -0.08 -0.01 -0.04 2.02 -0.15 1fr6A1 GLN 141 HG2 -0.44 -0.07 0.05 -0.04 2.40 1.90 1fr6A1 GLN 141 HG3 -0.45 0.09 0.01 -0.04 2.39 1.99 1fr6A1 GLN 141 HE21 -0.09 -0.08 0.02 -0.04 6.97 6.78 1fr6A1 GLN 141 HE22 -0.21 0.16 0.08 -0.04 7.69 7.67 1fr6A1 TRP 142 H -0.39 0.27 0.15 -0.55 7.97 7.46 1fr6A1 TRP 142 HA -0.06 0.15 0.72 -0.75 4.62 4.68 1fr6A1 TRP 142 HB2 -0.04 0.02 -0.05 -0.04 3.23 3.11 1fr6A1 TRP 142 HB3 -0.04 -0.02 0.09 -0.04 3.23 3.22 1fr6A1 TRP 142 HD1 -0.03 0.06 -0.11 -0.04 7.22 7.10 1fr6A1 TRP 142 HE1 -0.02 0.01 -0.09 -0.04 10.20 10.06 1fr6A1 TRP 142 HE3 -0.01 -0.08 -0.26 -0.04 7.59 7.20 1fr6A1 TRP 142 HZ2 0.00 0.02 -0.05 -0.04 7.44 7.37 1fr6A1 TRP 142 HZ3 0.03 -0.09 -0.17 -0.04 7.13 6.86 1fr6A1 TRP 142 HH2 0.02 0.03 -0.08 -0.04 7.19 7.13 1fr6A1 ALA 143 H 0.15 0.06 0.12 -0.55 8.40 8.18 1fr6A1 ALA 143 HA 0.01 0.09 0.42 -0.75 4.34 4.10 1fr6A1 ALA 143 HB3 0.05 0.00 0.07 -0.04 1.41 1.49 1fr6A1 PRO 144 HA -0.17 0.10 0.31 -0.51 4.44 4.17 1fr6A1 PRO 144 HB2 -0.16 0.01 0.02 -0.04 2.28 2.11 1fr6A1 PRO 144 HB3 -0.88 0.01 0.17 -0.04 2.02 1.28 1fr6A1 PRO 144 HG2 0.06 0.02 -0.04 -0.04 2.03 2.03 1fr6A1 PRO 144 HG3 -0.03 0.18 0.09 -0.04 2.03 2.23 1fr6A1 PRO 144 HD2 0.03 0.06 0.20 -0.04 3.68 3.92 1fr6A1 PRO 144 HD3 -0.00 0.11 0.27 -0.04 3.65 3.98 1fr6A1 GLY 145 H -0.22 0.46 0.19 -0.55 8.43 8.31 1fr6A1 GLY 145 HA2 -0.32 0.01 0.28 -0.51 4.01 3.48 1fr6A1 GLY 145 HA3 0.36 0.05 0.42 -0.51 4.01 4.33 1fr6A1 ALA 146 H -0.07 0.14 -0.35 -0.55 8.40 7.57 1fr6A1 ALA 146 HA -0.05 0.13 0.68 -0.75 4.34 4.35 1fr6A1 ALA 146 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.35 1fr6A1 LYS 147 H -0.21 0.10 0.03 -0.55 8.42 7.78 1fr6A1 LYS 147 HA -0.38 0.29 0.76 -0.75 4.32 4.22 1fr6A1 LYS 147 HB2 -1.33 -0.08 -0.06 -0.04 1.87 0.36 1fr6A1 LYS 147 HB3 -1.02 0.02 -0.18 -0.04 1.79 0.57 1fr6A1 LYS 147 HG2 -0.66 0.05 -0.32 -0.04 1.46 0.48 1fr6A1 LYS 147 HG3 -1.23 -0.04 -0.21 -0.04 1.46 -0.06 1fr6A1 LYS 147 HD2 -3.73 -0.04 -0.17 -0.04 1.69 -2.29 1fr6A1 LYS 147 HD3 -0.97 -0.01 -0.31 -0.04 1.68 0.34 1fr6A1 LYS 147 HE2 -0.16 -0.02 -0.07 -0.04 2.99 2.70 1fr6A1 LYS 147 HE3 -0.36 0.10 -0.11 -0.04 2.99 2.58 1fr6A1 ARG 148 H -0.27 0.78 0.29 -0.55 8.46 8.70 1fr6A1 ARG 148 HA -0.14 0.22 1.00 -0.75 4.34 4.66 1fr6A1 ARG 148 HB2 -0.20 -0.03 -0.10 -0.04 1.90 1.53 1fr6A1 ARG 148 HB3 -0.10 0.02 0.10 -0.04 1.80 1.78 1fr6A1 ARG 148 HG2 0.01 -0.07 -0.38 -0.04 1.67 1.19 1fr6A1 ARG 148 HG3 0.07 0.13 -0.08 -0.04 1.67 1.75 1fr6A1 ARG 148 HD2 0.05 -0.05 -0.11 -0.04 3.22 3.08 1fr6A1 ARG 148 HD3 0.02 0.03 -0.06 -0.04 3.22 3.16 1fr6A1 LEU 149 H 0.09 0.60 0.18 -0.55 8.37 8.69 1fr6A1 LEU 149 HA 0.06 0.27 0.90 -0.75 4.35 4.83 1fr6A1 LEU 149 HB2 0.34 -0.08 -0.12 -0.04 1.64 1.73 1fr6A1 LEU 149 HB3 0.31 -0.14 0.14 -0.04 1.64 1.91 1fr6A1 LEU 149 HG 0.15 0.23 -0.24 -0.04 1.64 1.74 1fr6A1 LEU 149 HD13 0.14 0.01 -0.13 -0.04 0.93 0.91 1fr6A1 LEU 149 HD23 0.26 -0.04 -0.07 -0.04 0.89 1.01 1fr6A1 TYR 150 H 0.01 0.25 -0.01 -0.55 8.29 7.99 1fr6A1 TYR 150 HA -0.98 -0.02 0.36 -0.75 4.56 3.17 1fr6A1 TYR 150 HB2 -0.31 0.17 0.18 -0.04 3.06 3.06 1fr6A1 TYR 150 HB3 -0.16 -0.02 0.11 -0.04 2.98 2.87 1fr6A1 TYR 150 HD2 -0.37 0.01 -0.08 -0.04 7.15 6.66 1fr6A1 TYR 150 HE2 0.02 -0.01 0.02 -0.04 6.85 6.84 1fr6A1 ALA 151 H -0.61 0.14 0.22 -0.55 8.40 7.60 1fr6A1 ALA 151 HA -0.01 0.00 0.62 -0.75 4.34 4.20 1fr6A1 ALA 151 HB3 0.10 0.14 -0.19 -0.04 1.41 1.42 1fr6A1 ASN 152 H 0.05 0.76 0.36 -0.55 8.53 9.15 1fr6A1 ASN 152 HA 0.05 0.06 0.54 -0.75 4.76 4.66 1fr6A1 ASN 152 HB2 0.12 0.13 0.30 -0.04 2.88 3.39 1fr6A1 ASN 152 HB3 0.17 -0.08 0.04 -0.04 2.79 2.88 1fr6A1 ASN 152 HD21 0.15 -0.03 0.03 -0.04 7.03 7.14 1fr6A1 ASN 152 HD22 0.12 -0.05 0.09 -0.04 7.74 7.86 1fr6A1 SER 153 H 0.10 0.35 -0.20 -0.55 8.46 8.16 1fr6A1 SER 153 HA 0.19 -0.01 0.28 -0.75 4.49 4.19 1fr6A1 SER 153 HB2 0.25 -0.03 -0.05 -0.04 3.95 4.07 1fr6A1 SER 153 HB3 0.12 -0.03 -0.26 -0.04 3.93 3.72 1fr6A1 SER 154 H 0.11 0.21 -0.75 -0.55 8.46 7.49 1fr6A1 SER 154 HA 0.11 0.09 0.54 -0.75 4.49 4.47 1fr6A1 SER 154 HB2 0.12 -0.01 0.03 -0.04 3.95 4.04 1fr6A1 SER 154 HB3 0.14 0.06 0.23 -0.04 3.93 4.32 1fr6A1 ILE 155 H 0.03 0.37 0.15 -0.55 8.25 8.25 1fr6A1 ILE 155 HA -0.04 0.05 0.33 -0.75 4.18 3.76 1fr6A1 ILE 155 HB -0.35 0.22 0.26 -0.04 1.89 1.97 1fr6A1 ILE 155 HG12 0.03 -0.00 -0.00 -0.04 1.49 1.47 1fr6A1 ILE 155 HG13 0.00 -0.16 0.15 -0.04 1.21 1.16 1fr6A1 ILE 155 HG23 0.06 0.05 0.14 -0.04 0.93 1.14 1fr6A1 ILE 155 HD13 -0.17 0.06 0.11 -0.04 0.88 0.83 1fr6A1 GLY 156 H 0.05 0.62 -0.15 -0.55 8.43 8.40 1fr6A1 GLY 156 HA2 -0.07 -0.07 0.24 -0.51 4.01 3.61 1fr6A1 GLY 156 HA3 0.01 0.11 0.22 -0.51 4.01 3.83 1fr6A1 LEU 157 H 0.08 0.32 -0.54 -0.55 8.37 7.68 1fr6A1 LEU 157 HA -0.07 -0.07 0.35 -0.75 4.35 3.81 1fr6A1 LEU 157 HB2 -0.03 0.00 0.06 -0.04 1.64 1.64 1fr6A1 LEU 157 HB3 -0.02 0.21 0.06 -0.04 1.64 1.85 1fr6A1 LEU 157 HG -0.11 -0.02 -0.08 -0.04 1.64 1.38 1fr6A1 LEU 157 HD13 -0.07 -0.03 -0.01 -0.04 0.93 0.79 1fr6A1 LEU 157 HD23 -0.61 0.01 -0.03 -0.04 0.89 0.22 1fr6A1 PHE 158 H 0.14 0.31 -0.58 -0.55 8.34 7.65 1fr6A1 PHE 158 HA -0.08 0.06 0.47 -0.75 4.62 4.32 1fr6A1 PHE 158 HB2 -0.05 -0.06 -0.03 -0.04 3.15 2.96 1fr6A1 PHE 158 HB3 -0.07 0.15 0.09 -0.04 3.06 3.19 1fr6A1 PHE 158 HD2 -0.05 0.03 -0.04 -0.04 7.28 7.18 1fr6A1 PHE 158 HE2 -0.04 0.02 -0.12 -0.04 7.38 7.20 1fr6A1 PHE 158 HZ -0.04 -0.00 -0.10 -0.04 7.32 7.13 1fr6A1 GLY 159 H 0.09 0.63 -0.00 -0.55 8.43 8.60 1fr6A1 GLY 159 HA2 -0.06 0.05 0.30 -0.51 4.01 3.79 1fr6A1 GLY 159 HA3 -0.12 0.02 0.31 -0.51 4.01 3.71 1fr6A1 ALA 160 H -0.21 0.45 -0.25 -0.55 8.40 7.84 1fr6A1 ALA 160 HA -0.16 -0.08 0.40 -0.75 4.34 3.75 1fr6A1 ALA 160 HB3 -0.24 -0.00 0.03 -0.04 1.41 1.15 1fr6A1 LEU 161 H -0.24 0.39 -0.32 -0.55 8.37 7.66 1fr6A1 LEU 161 HA -0.22 0.10 0.60 -0.75 4.35 4.07 1fr6A1 LEU 161 HB2 -0.21 0.10 0.18 -0.04 1.64 1.67 1fr6A1 LEU 161 HB3 -0.19 -0.05 -0.05 -0.04 1.64 1.31 1fr6A1 LEU 161 HG -0.13 0.18 0.06 -0.04 1.64 1.70 1fr6A1 LEU 161 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 1fr6A1 LEU 161 HD23 -0.19 -0.02 -0.13 -0.04 0.89 0.51 1fr6A1 ALA 162 H -0.46 0.79 -0.02 -0.55 8.40 8.16 1fr6A1 ALA 162 HA -0.51 0.05 0.43 -0.75 4.34 3.55 1fr6A1 ALA 162 HB3 -0.85 -0.01 0.01 -0.04 1.41 0.52 1fr6A1 VAL 163 H -0.19 0.23 -0.52 -0.55 8.24 7.21 1fr6A1 VAL 163 HA -0.12 0.16 0.76 -0.75 4.13 4.17 1fr6A1 VAL 163 HB -0.08 -0.07 -0.00 -0.04 2.12 1.93 1fr6A1 VAL 163 HG13 -0.07 0.00 -0.12 -0.04 0.97 0.74 1fr6A1 VAL 163 HG23 -0.04 0.00 -0.31 -0.04 0.95 0.56 1fr6A1 LYS 164 H -0.16 0.32 -0.33 -0.55 8.42 7.70 1fr6A1 LYS 164 HA -0.07 -0.01 0.36 -0.75 4.32 3.85 1fr6A1 LYS 164 HB2 0.01 0.23 0.22 -0.04 1.87 2.29 1fr6A1 LYS 164 HB3 0.03 -0.03 0.03 -0.04 1.79 1.77 1fr6A1 LYS 164 HG2 -0.13 -0.12 0.11 -0.04 1.46 1.27 1fr6A1 LYS 164 HG3 -0.16 0.06 0.26 -0.04 1.46 1.59 1fr6A1 LYS 164 HD2 -0.10 0.17 0.16 -0.04 1.69 1.88 1fr6A1 LYS 164 HD3 -0.05 -0.01 0.13 -0.04 1.68 1.71 1fr6A1 LYS 164 HE2 -0.49 -0.07 0.03 -0.04 2.99 2.41 1fr6A1 LYS 164 HE3 -0.26 -0.06 0.07 -0.04 2.99 2.70 1fr6A1 PRO 165 HA 0.04 0.06 0.40 -0.51 4.44 4.43 1fr6A1 PRO 165 HB2 -0.01 -0.06 0.01 -0.04 2.28 2.17 1fr6A1 PRO 165 HB3 0.05 0.08 0.07 -0.04 2.02 2.19 1fr6A1 PRO 165 HG2 -0.01 0.12 -0.05 -0.04 2.03 2.05 1fr6A1 PRO 165 HG3 0.30 0.03 0.05 -0.04 2.03 2.36 1fr6A1 PRO 165 HD2 -0.13 0.09 -0.35 -0.04 3.68 3.25 1fr6A1 PRO 165 HD3 -0.05 0.23 0.12 -0.04 3.65 3.91 1fr6A1 SER 166 H -0.04 0.14 -0.27 -0.55 8.46 7.75 1fr6A1 SER 166 HA -0.02 0.03 0.33 -0.75 4.49 4.07 1fr6A1 SER 166 HB2 -0.04 -0.05 0.07 -0.04 3.95 3.88 1fr6A1 SER 166 HB3 -0.05 0.01 0.07 -0.04 3.93 3.91 1fr6A1 GLY 167 H -0.04 0.50 -0.43 -0.55 8.43 7.93 1fr6A1 GLY 167 HA2 -0.03 0.03 0.31 -0.51 4.01 3.80 1fr6A1 GLY 167 HA3 -0.03 0.04 0.51 -0.51 4.01 4.02 1fr6A1 MET 168 H -0.05 0.11 -0.32 -0.55 8.47 7.66 1fr6A1 MET 168 HA -0.04 0.11 0.71 -0.75 4.52 4.54 1fr6A1 MET 168 HB2 -0.06 -0.00 -0.05 -0.04 2.15 2.00 1fr6A1 MET 168 HB3 -0.06 -0.18 0.03 -0.04 2.03 1.78 1fr6A1 MET 168 HG2 -0.05 -0.03 -0.08 -0.04 2.63 2.43 1fr6A1 MET 168 HG3 -0.04 0.15 -0.31 -0.04 2.56 2.31 1fr6A1 MET 168 HE3 -0.07 -0.06 -0.30 -0.04 2.10 1.63 1fr6A1 SER 169 H -0.04 -0.01 0.14 -0.55 8.46 8.00 1fr6A1 SER 169 HA -0.04 0.24 0.50 -0.75 4.49 4.44 1fr6A1 SER 169 HB2 -0.02 -0.05 0.13 -0.04 3.95 3.97 1fr6A1 SER 169 HB3 -0.03 0.14 0.09 -0.04 3.93 4.09 1fr6A1 TYR 170 H 0.07 0.17 0.09 -0.55 8.29 8.07 1fr6A1 TYR 170 HA -0.09 0.21 0.30 -0.75 4.56 4.22 1fr6A1 TYR 170 HB2 -0.11 0.11 0.03 -0.04 3.06 3.05 1fr6A1 TYR 170 HB3 -0.09 -0.12 0.04 -0.04 2.98 2.76 1fr6A1 TYR 170 HD2 -0.11 0.07 -0.26 -0.04 7.15 6.81 1fr6A1 TYR 170 HE2 -0.09 0.11 -0.21 -0.04 6.85 6.63 1fr6A1 GLU 171 H 0.06 0.10 -0.10 -0.55 8.60 8.12 1fr6A1 GLU 171 HA -0.07 0.10 0.29 -0.75 4.29 3.85 1fr6A1 GLU 171 HB2 0.01 0.02 0.05 -0.04 2.09 2.12 1fr6A1 GLU 171 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 1fr6A1 GLU 171 HG2 -0.02 0.04 -0.23 -0.04 2.34 2.09 1fr6A1 GLU 171 HG3 -0.03 -0.01 -0.09 -0.04 2.34 2.18 1fr6A1 GLU 172 H -0.05 0.07 -0.40 -0.55 8.60 7.67 1fr6A1 GLU 172 HA -0.07 0.07 0.43 -0.75 4.29 3.97 1fr6A1 GLU 172 HB2 -0.05 -0.05 0.07 -0.04 2.09 2.03 1fr6A1 GLU 172 HB3 -0.06 0.11 0.11 -0.04 1.99 2.11 1fr6A1 GLU 172 HG2 -0.06 0.05 -0.13 -0.04 2.34 2.16 1fr6A1 GLU 172 HG3 -0.05 0.01 0.02 -0.04 2.34 2.28 1fr6A1 ALA 173 H -0.12 0.42 -0.14 -0.55 8.40 8.01 1fr6A1 ALA 173 HA -0.09 0.06 0.37 -0.75 4.34 3.92 1fr6A1 ALA 173 HB3 -0.15 0.04 -0.01 -0.04 1.41 1.26 1fr6A1 MET 174 H -0.28 0.58 -0.15 -0.55 8.47 8.08 1fr6A1 MET 174 HA -0.22 0.05 0.30 -0.75 4.52 3.90 1fr6A1 MET 174 HB2 -0.60 0.04 -0.03 -0.04 2.15 1.52 1fr6A1 MET 174 HB3 -0.28 0.02 0.06 -0.04 2.03 1.80 1fr6A1 MET 174 HG2 -0.28 -0.03 -0.15 -0.04 2.63 2.12 1fr6A1 MET 174 HG3 -0.23 -0.02 -0.30 -0.04 2.56 1.97 1fr6A1 MET 174 HE3 -0.21 0.01 -0.29 -0.04 2.10 1.56 1fr6A1 SER 175 H -0.13 0.50 -0.22 -0.55 8.46 8.06 1fr6A1 SER 175 HA -0.06 -0.01 0.41 -0.75 4.49 4.08 1fr6A1 SER 175 HB2 -0.07 0.03 0.15 -0.04 3.95 4.01 1fr6A1 SER 175 HB3 -0.08 0.09 0.22 -0.04 3.93 4.12 1fr6A1 LYS 176 H -0.08 0.51 0.02 -0.55 8.42 8.32 1fr6A1 LYS 176 HA -0.08 -0.01 0.39 -0.75 4.32 3.87 1fr6A1 LYS 176 HB2 -0.08 0.28 0.22 -0.04 1.87 2.24 1fr6A1 LYS 176 HB3 -0.06 0.03 0.02 -0.04 1.79 1.75 1fr6A1 LYS 176 HG2 -0.06 -0.00 -0.02 -0.04 1.46 1.34 1fr6A1 LYS 176 HG3 -0.09 -0.05 0.05 -0.04 1.46 1.33 1fr6A1 LYS 176 HD2 -0.06 -0.02 -0.04 -0.04 1.69 1.53 1fr6A1 LYS 176 HD3 -0.05 0.02 -0.05 -0.04 1.68 1.56 1fr6A1 LYS 176 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.85 1fr6A1 LYS 176 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.88 1fr6A1 ARG 177 H -0.06 0.79 -0.01 -0.55 8.46 8.62 1fr6A1 ARG 177 HA -0.01 0.13 0.82 -0.75 4.34 4.52 1fr6A1 ARG 177 HB2 -0.04 0.05 -0.00 -0.04 1.90 1.86 1fr6A1 ARG 177 HB3 -0.01 -0.08 0.10 -0.04 1.80 1.76 1fr6A1 ARG 177 HG2 -0.03 -0.03 -0.07 -0.04 1.67 1.49 1fr6A1 ARG 177 HG3 -0.06 0.02 0.11 -0.04 1.67 1.69 1fr6A1 ARG 177 HD2 -0.05 -0.00 -0.03 -0.04 3.22 3.09 1fr6A1 ARG 177 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 1fr6A1 VAL 178 H -0.02 0.36 -0.07 -0.55 8.24 7.95 1fr6A1 VAL 178 HA 0.08 0.19 0.96 -0.75 4.13 4.60 1fr6A1 VAL 178 HB -0.00 0.08 0.10 -0.04 2.12 2.26 1fr6A1 VAL 178 HG13 0.16 -0.01 -0.23 -0.04 0.97 0.85 1fr6A1 VAL 178 HG23 0.11 -0.00 -0.19 -0.04 0.95 0.83 1fr6A1 LEU 179 H -0.05 0.49 0.23 -0.55 8.37 8.50 1fr6A1 LEU 179 HA -0.10 0.00 0.49 -0.75 4.35 3.99 1fr6A1 LEU 179 HB2 -0.11 -0.00 0.18 -0.04 1.64 1.67 1fr6A1 LEU 179 HB3 -0.27 0.13 0.09 -0.04 1.64 1.55 1fr6A1 LEU 179 HG -0.17 0.11 -0.13 -0.04 1.64 1.41 1fr6A1 LEU 179 HD13 -0.29 0.02 -0.15 -0.04 0.93 0.47 1fr6A1 LEU 179 HD23 -0.31 -0.01 -0.12 -0.04 0.89 0.41 1fr6A1 HIS 180 H 0.08 0.84 0.10 -0.55 8.41 8.88 1fr6A1 HIS 180 HA -0.09 -0.01 0.51 -0.75 4.63 4.28 1fr6A1 HIS 180 HB2 -0.07 0.18 0.15 -0.04 3.26 3.47 1fr6A1 HIS 180 HB3 -0.06 -0.02 -0.00 -0.04 3.20 3.08 1fr6A1 HIS 180 HD2 -0.15 -0.00 -0.11 -0.04 6.97 6.66 1fr6A1 HIS 180 HE1 -0.10 -0.02 -0.04 -0.04 7.75 7.55 1fr6A1 PRO 181 HA 0.02 0.03 0.36 -0.51 4.44 4.33 1fr6A1 PRO 181 HB2 0.04 0.08 -0.02 -0.04 2.28 2.33 1fr6A1 PRO 181 HB3 0.02 -0.08 0.05 -0.04 2.02 1.97 1fr6A1 PRO 181 HG2 0.02 0.15 -0.13 -0.04 2.03 2.03 1fr6A1 PRO 181 HG3 0.02 0.00 0.04 -0.04 2.03 2.06 1fr6A1 PRO 181 HD2 0.03 -0.08 -0.64 -0.04 3.68 2.96 1fr6A1 PRO 181 HD3 0.07 0.31 0.05 -0.04 3.65 4.03 1fr6A1 LEU 182 H 0.02 0.47 -0.36 -0.55 8.37 7.95 1fr6A1 LEU 182 HA 0.02 0.06 0.44 -0.75 4.35 4.12 1fr6A1 LEU 182 HB2 0.10 0.16 0.03 -0.04 1.64 1.88 1fr6A1 LEU 182 HB3 0.14 -0.06 -0.04 -0.04 1.64 1.64 1fr6A1 LEU 182 HG 0.11 -0.04 -0.03 -0.04 1.64 1.63 1fr6A1 LEU 182 HD13 0.40 -0.01 -0.08 -0.04 0.93 1.20 1fr6A1 LEU 182 HD23 0.06 -0.00 -0.09 -0.04 0.89 0.82 1fr6A1 LYS 183 H -0.08 0.41 -0.57 -0.55 8.42 7.62 1fr6A1 LYS 183 HA -0.18 0.06 0.30 -0.75 4.32 3.75 1fr6A1 LYS 183 HB2 -0.04 0.23 0.37 -0.04 1.87 2.39 1fr6A1 LYS 183 HB3 -0.07 -0.15 0.21 -0.04 1.79 1.73 1fr6A1 LYS 183 HG2 -0.04 -0.05 -0.02 -0.04 1.46 1.31 1fr6A1 LYS 183 HG3 -0.03 0.13 -0.28 -0.04 1.46 1.24 1fr6A1 LYS 183 HD2 -0.02 0.05 -0.03 -0.04 1.69 1.65 1fr6A1 LYS 183 HD3 -0.02 -0.09 0.03 -0.04 1.68 1.56 1fr6A1 LYS 183 HE2 -0.02 -0.06 -0.00 -0.04 2.99 2.87 1fr6A1 LYS 183 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1fr6A1 LEU 184 H -0.22 0.86 0.03 -0.55 8.37 8.49 1fr6A1 LEU 184 HA -0.12 -0.02 0.61 -0.75 4.35 4.06 1fr6A1 LEU 184 HB2 -0.15 0.05 0.14 -0.04 1.64 1.64 1fr6A1 LEU 184 HB3 -0.13 -0.12 0.04 -0.04 1.64 1.39 1fr6A1 LEU 184 HG 0.02 0.12 -0.58 -0.04 1.64 1.16 1fr6A1 LEU 184 HD13 0.19 0.01 -0.15 -0.04 0.93 0.94 1fr6A1 LEU 184 HD23 0.09 -0.04 -0.08 -0.04 0.89 0.83 1fr6A1 ALA 185 H -0.22 0.40 -0.16 -0.55 8.40 7.87 1fr6A1 ALA 185 HA -0.56 0.15 0.45 -0.75 4.34 3.62 1fr6A1 ALA 185 HB3 -0.32 0.01 -0.00 -0.04 1.41 1.07 1fr6A1 HIS 186 H -0.28 0.02 -0.41 -0.55 8.41 7.19 1fr6A1 HIS 186 HA -0.09 0.22 0.62 -0.75 4.63 4.63 1fr6A1 HIS 186 HB2 -0.07 -0.07 0.00 -0.04 3.26 3.08 1fr6A1 HIS 186 HB3 0.02 0.01 0.11 -0.04 3.20 3.30 1fr6A1 HIS 186 HD2 -0.05 0.00 -0.11 -0.04 6.97 6.77 1fr6A1 HIS 186 HE1 0.08 0.00 -0.05 -0.04 7.75 7.73 1fr6A1 THR 187 H -0.72 0.38 -0.27 -0.55 8.28 7.13 1fr6A1 THR 187 HA -0.26 0.30 0.92 -0.75 4.39 4.59 1fr6A1 THR 187 HB -0.37 0.09 0.09 -0.04 4.32 4.08 1fr6A1 THR 187 HG23 -0.50 0.00 -0.18 -0.04 1.22 0.51 1fr6A1 TRP 188 H -0.08 0.72 0.19 -0.55 7.97 8.25 1fr6A1 TRP 188 HA -0.19 0.17 0.80 -0.75 4.62 4.65 1fr6A1 TRP 188 HB2 -0.25 0.01 -0.32 -0.04 3.23 2.62 1fr6A1 TRP 188 HB3 -0.17 -0.07 -0.37 -0.04 3.23 2.58 1fr6A1 TRP 188 HD1 -0.18 0.07 -0.39 -0.04 7.22 6.68 1fr6A1 TRP 188 HE1 -0.06 0.04 -0.19 -0.04 10.20 9.96 1fr6A1 TRP 188 HE3 -0.11 -0.05 -0.04 -0.04 7.59 7.35 1fr6A1 TRP 188 HZ2 -0.14 0.07 -0.03 -0.04 7.44 7.29 1fr6A1 TRP 188 HZ3 -0.07 -0.03 -0.00 -0.04 7.13 6.99 1fr6A1 TRP 188 HH2 -0.08 -0.01 -0.03 -0.04 7.19 7.03 1fr6A1 ILE 189 H 0.09 0.01 0.11 -0.55 8.25 7.92 1fr6A1 ILE 189 HA -0.08 0.29 0.77 -0.75 4.18 4.40 1fr6A1 ILE 189 HB -0.03 -0.04 0.07 -0.04 1.89 1.85 1fr6A1 ILE 189 HG12 -0.09 0.09 -0.12 -0.04 1.49 1.32 1fr6A1 ILE 189 HG13 -0.16 -0.01 -0.29 -0.04 1.21 0.71 1fr6A1 ILE 189 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1fr6A1 ILE 189 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.64 1fr6A1 THR 190 H 0.09 0.04 0.06 -0.55 8.28 7.93 1fr6A1 THR 190 HA -0.05 0.29 1.01 -0.75 4.39 4.89 1fr6A1 THR 190 HB -0.01 -0.02 0.09 -0.04 4.32 4.35 1fr6A1 THR 190 HG23 -0.06 0.03 -0.16 -0.04 1.22 1.00 1fr6A1 VAL 191 H -0.19 0.23 -0.12 -0.55 8.24 7.62 1fr6A1 VAL 191 HA -0.83 0.09 0.39 -0.75 4.13 3.03 1fr6A1 VAL 191 HB -0.34 0.02 0.02 -0.04 2.12 1.77 1fr6A1 VAL 191 HG13 -0.57 0.05 -0.30 -0.04 0.97 0.11 1fr6A1 VAL 191 HG23 -0.61 0.01 -0.19 -0.04 0.95 0.12 1fr6A1 PRO 192 HA -0.27 0.09 0.34 -0.51 4.44 4.09 1fr6A1 PRO 192 HB2 -0.57 -0.13 -0.08 -0.04 2.28 1.47 1fr6A1 PRO 192 HB3 -0.30 -0.01 0.09 -0.04 2.02 1.76 1fr6A1 PRO 192 HG2 -1.32 0.09 0.04 -0.04 2.03 0.79 1fr6A1 PRO 192 HG3 -0.43 0.09 0.11 -0.04 2.03 1.76 1fr6A1 PRO 192 HD2 -2.18 0.06 0.10 -0.04 3.68 1.63 1fr6A1 PRO 192 HD3 -1.27 0.34 0.34 -0.04 3.65 3.02 1fr6A1 GLN 193 H -0.15 0.17 0.17 -0.55 8.47 8.12 1fr6A1 GLN 193 HA -0.09 0.14 0.43 -0.75 4.36 4.08 1fr6A1 GLN 193 HB2 -0.07 0.04 0.14 -0.04 2.15 2.22 1fr6A1 GLN 193 HB3 -0.07 -0.04 0.15 -0.04 2.02 2.02 1fr6A1 GLN 193 HG2 -0.03 0.02 0.01 -0.04 2.40 2.35 1fr6A1 GLN 193 HG3 -0.04 0.02 -0.12 -0.04 2.39 2.21 1fr6A1 GLN 193 HE21 -0.02 0.03 0.02 -0.04 6.97 6.97 1fr6A1 GLN 193 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.61 1fr6A1 SER 194 H -0.14 0.03 -0.14 -0.55 8.46 7.66 1fr6A1 SER 194 HA -0.06 0.11 0.29 -0.75 4.49 4.07 1fr6A1 SER 194 HB2 -0.12 0.02 -0.15 -0.04 3.95 3.66 1fr6A1 SER 194 HB3 -0.04 0.06 0.02 -0.04 3.93 3.93 1fr6A1 GLU 195 H -0.27 0.26 -0.63 -0.55 8.60 7.42 1fr6A1 GLU 195 HA -0.09 0.21 0.82 -0.75 4.29 4.47 1fr6A1 GLU 195 HB2 -0.62 0.05 -0.15 -0.04 2.09 1.33 1fr6A1 GLU 195 HB3 -0.21 0.03 -0.01 -0.04 1.99 1.77 1fr6A1 GLU 195 HG2 -0.43 -0.24 -0.21 -0.04 2.34 1.42 1fr6A1 GLU 195 HG3 -1.27 0.04 -0.07 -0.04 2.34 0.99 1fr6A1 GLN 196 H -0.14 0.34 -0.15 -0.55 8.47 7.98 1fr6A1 GLN 196 HA -0.05 0.05 0.34 -0.75 4.36 3.95 1fr6A1 GLN 196 HB2 -0.05 0.08 0.05 -0.04 2.15 2.18 1fr6A1 GLN 196 HB3 -0.04 0.00 0.00 -0.04 2.02 1.95 1fr6A1 GLN 196 HG2 -0.12 0.12 0.20 -0.04 2.40 2.56 1fr6A1 GLN 196 HG3 -0.05 -0.06 0.08 -0.04 2.39 2.31 1fr6A1 GLN 196 HE21 -0.05 -0.04 -0.05 -0.04 6.97 6.79 1fr6A1 GLN 196 HE22 -0.09 -0.08 -0.19 -0.04 7.69 7.29 1fr6A1 LYS 197 H -0.04 0.10 -0.58 -0.55 8.42 7.35 1fr6A1 LYS 197 HA 0.01 0.15 0.45 -0.75 4.32 4.17 1fr6A1 LYS 197 HB2 0.02 0.02 0.08 -0.04 1.87 1.94 1fr6A1 LYS 197 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.72 1fr6A1 LYS 197 HG2 0.01 0.01 -0.22 -0.04 1.46 1.22 1fr6A1 LYS 197 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.37 1fr6A1 LYS 197 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.54 1fr6A1 LYS 197 HD3 -0.01 -0.04 -0.10 -0.04 1.68 1.49 1fr6A1 LYS 197 HE2 0.01 0.07 0.04 -0.04 2.99 3.06 1fr6A1 LYS 197 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 1fr6A1 ASP 198 H -0.02 0.54 -0.38 -0.55 8.40 7.99 1fr6A1 ASP 198 HA 0.01 0.15 0.74 -0.75 4.63 4.77 1fr6A1 ASP 198 HB2 0.02 0.12 0.03 -0.04 2.71 2.83 1fr6A1 ASP 198 HB3 0.02 0.04 0.03 -0.04 2.70 2.76 1fr6A1 TYR 199 H 0.01 0.23 -0.23 -0.55 8.29 7.74 1fr6A1 TYR 199 HA -0.21 0.05 0.75 -0.75 4.56 4.39 1fr6A1 TYR 199 HB2 -0.26 -0.06 -0.04 -0.04 3.06 2.66 1fr6A1 TYR 199 HB3 -0.32 0.11 0.18 -0.04 2.98 2.91 1fr6A1 TYR 199 HD2 -0.37 0.05 -0.06 -0.04 7.15 6.74 1fr6A1 TYR 199 HE2 -0.48 -0.07 -0.10 -0.04 6.85 6.17 1fr6A1 ALA 200 H -0.03 0.38 0.24 -0.55 8.40 8.45 1fr6A1 ALA 200 HA -0.02 0.04 0.31 -0.75 4.34 3.91 1fr6A1 ALA 200 HB3 -0.11 0.00 0.10 -0.04 1.41 1.35 1fr6A1 TRP 201 H 0.22 0.62 0.36 -0.55 7.97 8.62 1fr6A1 TRP 201 HA -0.10 0.02 0.66 -0.75 4.62 4.44 1fr6A1 TRP 201 HB2 -0.10 0.08 0.29 -0.04 3.23 3.45 1fr6A1 TRP 201 HB3 -0.59 -0.06 0.06 -0.04 3.23 2.60 1fr6A1 TRP 201 HD1 -0.00 -0.07 -0.01 -0.04 7.22 7.09 1fr6A1 TRP 201 HE1 -0.05 -0.01 -0.04 -0.04 10.20 10.05 1fr6A1 TRP 201 HE3 -0.61 -0.08 -0.15 -0.04 7.59 6.71 1fr6A1 TRP 201 HZ2 -0.14 -0.02 -0.03 -0.04 7.44 7.21 1fr6A1 TRP 201 HZ3 -0.72 -0.10 -0.12 -0.04 7.13 6.16 1fr6A1 TRP 201 HH2 -0.30 -0.03 -0.03 -0.04 7.19 6.79 1fr6A1 GLY 202 H 0.11 0.23 0.21 -0.55 8.43 8.43 1fr6A1 GLY 202 HA2 -0.85 0.21 0.76 -0.51 4.01 3.61 1fr6A1 GLY 202 HA3 -0.96 -0.09 0.30 -0.51 4.01 2.75 1fr6A1 TYR 203 H -0.10 0.58 0.20 -0.55 8.29 8.43 1fr6A1 TYR 203 HA -0.03 0.45 0.92 -0.75 4.56 5.14 1fr6A1 TYR 203 HB2 -0.02 0.18 0.30 -0.04 3.06 3.47 1fr6A1 TYR 203 HB3 -0.02 -0.16 0.05 -0.04 2.98 2.81 1fr6A1 TYR 203 HD2 -0.02 0.11 -0.24 -0.04 7.15 6.96 1fr6A1 TYR 203 HE2 -0.01 0.06 -0.09 -0.04 6.85 6.77 1fr6A1 ARG 204 H 0.08 0.52 0.19 -0.55 8.46 8.70 1fr6A1 ARG 204 HA 0.05 0.09 0.67 -0.75 4.34 4.40 1fr6A1 ARG 204 HB2 0.03 0.11 -0.11 -0.04 1.90 1.90 1fr6A1 ARG 204 HB3 0.01 0.01 -0.11 -0.04 1.80 1.68 1fr6A1 ARG 204 HG2 0.02 -0.05 -0.06 -0.04 1.67 1.54 1fr6A1 ARG 204 HG3 0.02 0.00 -0.10 -0.04 1.67 1.55 1fr6A1 ARG 204 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.09 1fr6A1 ARG 204 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 1fr6A1 GLU 205 H 0.04 0.25 0.14 -0.55 8.60 8.49 1fr6A1 GLU 205 HA 0.02 0.09 0.36 -0.75 4.29 4.01 1fr6A1 GLU 205 HB2 0.01 0.05 0.39 -0.04 2.09 2.51 1fr6A1 GLU 205 HB3 0.01 0.02 0.18 -0.04 1.99 2.16 1fr6A1 GLU 205 HG2 0.01 0.00 -0.21 -0.04 2.34 2.10 1fr6A1 GLU 205 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 1fr6A1 GLY 206 H 0.07 0.05 -0.20 -0.55 8.43 7.81 1fr6A1 GLY 206 HA2 0.03 0.02 0.26 -0.51 4.01 3.80 1fr6A1 GLY 206 HA3 0.01 0.11 0.46 -0.51 4.01 4.09 1fr6A1 LYS 207 H 0.07 0.30 -0.50 -0.55 8.42 7.73 1fr6A1 LYS 207 HA -0.01 0.16 0.77 -0.75 4.32 4.50 1fr6A1 LYS 207 HB2 -0.01 0.06 0.03 -0.04 1.87 1.91 1fr6A1 LYS 207 HB3 -0.02 -0.04 0.03 -0.04 1.79 1.73 1fr6A1 LYS 207 HG2 -0.10 0.13 0.06 -0.04 1.46 1.50 1fr6A1 LYS 207 HG3 -0.06 -0.04 0.05 -0.04 1.46 1.37 1fr6A1 LYS 207 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 1fr6A1 LYS 207 HD3 -0.04 -0.02 -0.07 -0.04 1.68 1.51 1fr6A1 LYS 207 HE2 -0.07 0.02 0.03 -0.04 2.99 2.93 1fr6A1 LYS 207 HE3 -0.06 -0.01 0.03 -0.04 2.99 2.91 1fr6A1 PRO 208 HA -0.71 0.28 0.61 -0.51 4.44 4.11 1fr6A1 PRO 208 HB2 -1.23 0.01 0.05 -0.04 2.28 1.07 1fr6A1 PRO 208 HB3 -0.58 -0.03 0.07 -0.04 2.02 1.44 1fr6A1 PRO 208 HG2 -0.73 0.02 0.15 -0.04 2.03 1.44 1fr6A1 PRO 208 HG3 -0.40 -0.00 0.11 -0.04 2.03 1.70 1fr6A1 PRO 208 HD2 -0.22 0.09 0.26 -0.04 3.68 3.77 1fr6A1 PRO 208 HD3 -0.10 0.21 0.31 -0.04 3.65 4.03 1fr6A1 VAL 209 H -0.10 0.86 0.41 -0.55 8.24 8.86 1fr6A1 VAL 209 HA 0.11 0.05 0.75 -0.75 4.13 4.29 1fr6A1 VAL 209 HB -0.02 0.08 -0.41 -0.04 2.12 1.73 1fr6A1 VAL 209 HG13 0.02 0.05 -0.16 -0.04 0.97 0.83 1fr6A1 VAL 209 HG23 0.05 0.01 -0.09 -0.04 0.95 0.88 1fr6A1 HIS 210 H 0.22 0.24 0.16 -0.55 8.41 8.49 1fr6A1 HIS 210 HA 0.17 0.10 0.88 -0.75 4.63 5.03 1fr6A1 HIS 210 HB2 0.02 -0.01 0.06 -0.04 3.26 3.30 1fr6A1 HIS 210 HB3 -0.02 0.06 0.02 -0.04 3.20 3.22 1fr6A1 HIS 210 HD2 -0.14 -0.05 -0.09 -0.04 6.97 6.65 1fr6A1 HIS 210 HE1 -1.74 0.03 -0.05 -0.04 7.75 5.95 1fr6A1 VAL 211 H 0.23 0.11 0.12 -0.55 8.24 8.16 1fr6A1 VAL 211 HA 0.15 -0.06 0.36 -0.75 4.13 3.83 1fr6A1 VAL 211 HB 0.17 -0.07 0.11 -0.04 2.12 2.28 1fr6A1 VAL 211 HG13 0.12 0.01 0.03 -0.04 0.97 1.09 1fr6A1 VAL 211 HG23 0.28 0.02 -0.23 -0.04 0.95 0.98 1fr6A1 SER 212 H 0.11 0.02 0.22 -0.55 8.46 8.26 1fr6A1 SER 212 HA 0.10 0.13 0.51 -0.75 4.49 4.47 1fr6A1 SER 212 HB2 0.07 -0.04 0.10 -0.04 3.95 4.05 1fr6A1 SER 212 HB3 0.06 0.05 0.13 -0.04 3.93 4.14 1fr6A1 PRO 213 HA 0.05 0.01 0.40 -0.51 4.44 4.38 1fr6A1 PRO 213 HB2 0.03 0.03 -0.01 -0.04 2.28 2.29 1fr6A1 PRO 213 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 1fr6A1 PRO 213 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 1fr6A1 PRO 213 HG3 0.04 0.05 0.10 -0.04 2.03 2.18 1fr6A1 PRO 213 HD2 0.06 0.10 0.22 -0.04 3.68 4.01 1fr6A1 PRO 213 HD3 0.07 0.18 0.23 -0.04 3.65 4.08 1fr6A1 GLY 214 H 0.02 0.08 0.11 -0.55 8.43 8.09 1fr6A1 GLY 214 HA2 0.05 0.09 0.43 -0.51 4.01 4.06 1fr6A1 GLY 214 HA3 0.14 0.15 0.29 -0.51 4.01 4.09 1fr6A1 GLN 215 H 0.01 0.26 0.09 -0.55 8.47 8.28 1fr6A1 GLN 215 HA -0.02 -0.04 0.34 -0.75 4.36 3.89 1fr6A1 GLN 215 HB2 -0.01 0.08 0.05 -0.04 2.15 2.24 1fr6A1 GLN 215 HB3 0.02 0.01 -0.05 -0.04 2.02 1.96 1fr6A1 GLN 215 HG2 -0.00 0.07 -0.08 -0.04 2.40 2.34 1fr6A1 GLN 215 HG3 0.02 0.07 -0.17 -0.04 2.39 2.26 1fr6A1 GLN 215 HE21 0.00 -0.01 -0.21 -0.04 6.97 6.71 1fr6A1 GLN 215 HE22 0.01 0.10 -0.46 -0.04 7.69 7.30 1fr6A1 LEU 216 H -0.08 0.08 0.21 -0.55 8.37 8.03 1fr6A1 LEU 216 HA -0.17 -0.05 0.27 -0.75 4.35 3.65 1fr6A1 LEU 216 HB2 -0.00 0.23 -0.04 -0.04 1.64 1.79 1fr6A1 LEU 216 HB3 -0.08 -0.04 0.07 -0.04 1.64 1.55 1fr6A1 LEU 216 HG 0.06 -0.01 -0.38 -0.04 1.64 1.27 1fr6A1 LEU 216 HD13 0.13 -0.01 -0.36 -0.04 0.93 0.64 1fr6A1 LEU 216 HD23 -0.10 0.01 -0.07 -0.04 0.89 0.68 1fr6A1 ASP 217 H -0.16 0.55 -0.06 -0.55 8.40 8.19 1fr6A1 ASP 217 HA -1.11 0.10 0.26 -0.75 4.63 3.13 1fr6A1 ASP 217 HB2 -0.37 0.04 -0.08 -0.04 2.71 2.26 1fr6A1 ASP 217 HB3 -0.09 0.09 0.01 -0.04 2.70 2.66 1fr6A1 ALA 218 H -0.22 0.09 -0.06 -0.55 8.40 7.67 1fr6A1 ALA 218 HA -0.15 0.09 0.34 -0.75 4.34 3.86 1fr6A1 ALA 218 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.32 1fr6A1 GLU 219 H -0.40 0.01 -0.36 -0.55 8.60 7.30 1fr6A1 GLU 219 HA -0.34 0.10 0.37 -0.75 4.29 3.66 1fr6A1 GLU 219 HB2 -0.35 0.06 0.06 -0.04 2.09 1.81 1fr6A1 GLU 219 HB3 -0.47 0.06 0.09 -0.04 1.99 1.63 1fr6A1 GLU 219 HG2 -0.84 0.04 -0.07 -0.04 2.34 1.43 1fr6A1 GLU 219 HG3 -2.65 -0.02 -0.12 -0.04 2.34 -0.49 1fr6A1 ALA 220 H -0.25 0.26 -0.25 -0.55 8.40 7.62 1fr6A1 ALA 220 HA 0.03 0.19 0.94 -0.75 4.34 4.75 1fr6A1 ALA 220 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1fr6A1 TYR 221 H -0.48 0.60 0.19 -0.55 8.29 8.06 1fr6A1 TYR 221 HA 0.05 0.32 0.46 -0.75 4.56 4.63 1fr6A1 TYR 221 HB2 0.06 -0.06 0.09 -0.04 3.06 3.11 1fr6A1 TYR 221 HB3 0.07 0.05 -0.29 -0.04 2.98 2.77 1fr6A1 TYR 221 HD2 0.04 -0.02 -0.21 -0.04 7.15 6.92 1fr6A1 TYR 221 HE2 0.02 0.05 -0.12 -0.04 6.85 6.76 1fr6A1 GLY 222 H -0.20 0.30 0.08 -0.55 8.43 8.06 1fr6A1 GLY 222 HA2 0.03 0.16 0.66 -0.51 4.01 4.35 1fr6A1 GLY 222 HA3 -0.14 -0.10 0.17 -0.51 4.01 3.43 1fr6A1 VAL 223 H -0.07 0.14 -0.16 -0.55 8.24 7.60 1fr6A1 VAL 223 HA -0.18 0.23 0.89 -0.75 4.13 4.33 1fr6A1 VAL 223 HB -0.28 -0.07 -0.00 -0.04 2.12 1.72 1fr6A1 VAL 223 HG13 -0.65 0.01 -0.34 -0.04 0.97 -0.05 1fr6A1 VAL 223 HG23 -0.40 0.01 -0.16 -0.04 0.95 0.36 1fr6A1 LYS 224 H -0.16 1.04 0.42 -0.55 8.42 9.16 1fr6A1 LYS 224 HA -0.17 0.17 0.85 -0.75 4.32 4.42 1fr6A1 LYS 224 HB2 -0.18 -0.05 -0.04 -0.04 1.87 1.55 1fr6A1 LYS 224 HB3 -0.30 0.00 -0.18 -0.04 1.79 1.27 1fr6A1 LYS 224 HG2 -0.99 -0.01 -0.18 -0.04 1.46 0.23 1fr6A1 LYS 224 HG3 -0.40 -0.03 -0.25 -0.04 1.46 0.74 1fr6A1 LYS 224 HD2 -0.16 -0.06 -0.35 -0.04 1.69 1.08 1fr6A1 LYS 224 HD3 -0.18 0.05 -0.17 -0.04 1.68 1.34 1fr6A1 LYS 224 HE2 -0.40 -0.10 -0.13 -0.04 2.99 2.32 1fr6A1 LYS 224 HE3 -0.09 -0.03 -0.08 -0.04 2.99 2.75 1fr6A1 SER 225 H -0.02 0.74 0.32 -0.55 8.46 8.95 1fr6A1 SER 225 HA 0.00 0.33 0.67 -0.75 4.49 4.74 1fr6A1 SER 225 HB2 -0.16 0.10 -0.22 -0.04 3.95 3.63 1fr6A1 SER 225 HB3 0.01 0.01 -0.20 -0.04 3.93 3.70 1fr6A1 SER 226 H 0.07 0.13 0.11 -0.55 8.46 8.23 1fr6A1 SER 226 HA 0.22 0.45 0.85 -0.75 4.49 5.25 1fr6A1 SER 226 HB2 0.03 -0.05 -0.10 -0.04 3.95 3.79 1fr6A1 SER 226 HB3 0.07 0.24 -0.26 -0.04 3.93 3.95 1fr6A1 VAL 227 H 0.16 0.32 0.05 -0.55 8.24 8.22 1fr6A1 VAL 227 HA 0.13 0.05 0.36 -0.75 4.13 3.91 1fr6A1 VAL 227 HB 0.09 0.03 0.06 -0.04 2.12 2.26 1fr6A1 VAL 227 HG13 0.18 0.02 -0.25 -0.04 0.97 0.88 1fr6A1 VAL 227 HG23 0.07 -0.02 -0.23 -0.04 0.95 0.74 1fr6A1 ILE 228 H -0.07 0.24 -0.19 -0.55 8.25 7.68 1fr6A1 ILE 228 HA -0.17 0.06 0.24 -0.75 4.18 3.55 1fr6A1 ILE 228 HB -0.12 -0.07 0.10 -0.04 1.89 1.76 1fr6A1 ILE 228 HG12 -0.31 0.12 0.20 -0.04 1.49 1.45 1fr6A1 ILE 228 HG13 -0.25 0.02 0.09 -0.04 1.21 1.02 1fr6A1 ILE 228 HG23 -0.06 0.01 -0.11 -0.04 0.93 0.73 1fr6A1 ILE 228 HD13 -0.87 -0.02 -0.00 -0.04 0.88 -0.06 1fr6A1 ASP 229 H 0.03 0.03 -0.19 -0.55 8.40 7.73 1fr6A1 ASP 229 HA 0.08 0.10 0.35 -0.75 4.63 4.40 1fr6A1 ASP 229 HB2 0.05 -0.07 0.02 -0.04 2.71 2.68 1fr6A1 ASP 229 HB3 0.04 0.04 -0.12 -0.04 2.70 2.62 1fr6A1 MET 230 H 0.13 0.88 -0.14 -0.55 8.47 8.79 1fr6A1 MET 230 HA 0.30 -0.01 0.30 -0.75 4.52 4.36 1fr6A1 MET 230 HB2 0.17 0.06 0.01 -0.04 2.15 2.35 1fr6A1 MET 230 HB3 0.23 -0.02 -0.08 -0.04 2.03 2.13 1fr6A1 MET 230 HG2 0.15 0.05 -0.25 -0.04 2.63 2.54 1fr6A1 MET 230 HG3 0.18 0.00 -0.23 -0.04 2.56 2.47 1fr6A1 MET 230 HE3 0.39 0.01 -0.12 -0.04 2.10 2.33 1fr6A1 THR 231 H 0.17 0.56 -0.24 -0.55 8.28 8.23 1fr6A1 THR 231 HA 0.10 -0.03 0.33 -0.75 4.39 4.04 1fr6A1 THR 231 HB 0.25 0.21 0.07 -0.04 4.32 4.82 1fr6A1 THR 231 HG23 0.05 -0.02 -0.16 -0.04 1.22 1.05 1fr6A1 ARG 232 H 0.13 0.41 -0.18 -0.55 8.46 8.27 1fr6A1 ARG 232 HA 0.04 0.05 0.34 -0.75 4.34 4.01 1fr6A1 ARG 232 HB2 0.12 0.05 -0.01 -0.04 1.90 2.01 1fr6A1 ARG 232 HB3 0.06 0.04 0.02 -0.04 1.80 1.87 1fr6A1 ARG 232 HG2 0.06 -0.04 -0.02 -0.04 1.67 1.63 1fr6A1 ARG 232 HG3 0.08 0.06 -0.01 -0.04 1.67 1.76 1fr6A1 ARG 232 HD2 0.04 0.06 -0.03 -0.04 3.22 3.24 1fr6A1 ARG 232 HD3 0.03 0.06 0.01 -0.04 3.22 3.27 1fr6A1 TRP 233 H 0.30 0.46 -0.22 -0.55 7.97 7.96 1fr6A1 TRP 233 HA -0.02 0.03 0.35 -0.75 4.62 4.23 1fr6A1 TRP 233 HB2 0.09 -0.02 -0.02 -0.04 3.23 3.24 1fr6A1 TRP 233 HB3 0.08 0.13 0.09 -0.04 3.23 3.48 1fr6A1 TRP 233 HD1 0.06 0.01 -0.16 -0.04 7.22 7.09 1fr6A1 TRP 233 HE1 -0.43 -0.00 -0.17 -0.04 10.20 9.56 1fr6A1 TRP 233 HE3 -0.02 0.03 -0.07 -0.04 7.59 7.49 1fr6A1 TRP 233 HZ2 -0.51 -0.00 -0.53 -0.04 7.44 6.36 1fr6A1 TRP 233 HZ3 -0.02 0.02 -0.10 -0.04 7.13 7.00 1fr6A1 TRP 233 HH2 -0.09 -0.01 -0.08 -0.04 7.19 6.96 1fr6A1 VAL 234 H 0.09 0.61 -0.16 -0.55 8.24 8.24 1fr6A1 VAL 234 HA -0.49 0.01 0.29 -0.75 4.13 3.19 1fr6A1 VAL 234 HB -0.11 0.11 -0.01 -0.04 2.12 2.07 1fr6A1 VAL 234 HG13 -0.23 -0.02 -0.16 -0.04 0.97 0.51 1fr6A1 VAL 234 HG23 0.15 0.16 -0.07 -0.04 0.95 1.15 1fr6A1 GLN 235 H -0.13 0.57 -0.29 -0.55 8.47 8.07 1fr6A1 GLN 235 HA -0.27 -0.00 0.30 -0.75 4.36 3.63 1fr6A1 GLN 235 HB2 -0.08 0.08 0.14 -0.04 2.15 2.25 1fr6A1 GLN 235 HB3 -0.12 -0.02 -0.04 -0.04 2.02 1.80 1fr6A1 GLN 235 HG2 -0.13 -0.12 -0.10 -0.04 2.40 2.01 1fr6A1 GLN 235 HG3 -0.06 0.46 0.00 -0.04 2.39 2.76 1fr6A1 GLN 235 HE21 -0.05 -0.01 -0.08 -0.04 6.97 6.79 1fr6A1 GLN 235 HE22 -0.01 -0.02 -0.19 -0.04 7.69 7.43 1fr6A1 ALA 236 H -0.17 0.66 -0.19 -0.55 8.40 8.16 1fr6A1 ALA 236 HA -0.16 0.06 0.27 -0.75 4.34 3.76 1fr6A1 ALA 236 HB3 -0.13 0.01 0.01 -0.04 1.41 1.25 1fr6A1 ASN 237 H -0.60 0.56 -0.22 -0.55 8.53 7.72 1fr6A1 ASN 237 HA -0.41 0.01 0.33 -0.75 4.76 3.94 1fr6A1 ASN 237 HB2 -0.88 0.03 0.03 -0.04 2.88 2.02 1fr6A1 ASN 237 HB3 -0.53 -0.03 -0.09 -0.04 2.79 2.10 1fr6A1 ASN 237 HD21 -2.67 -0.10 -0.09 -0.04 7.03 4.12 1fr6A1 ASN 237 HD22 -1.64 0.43 -0.02 -0.04 7.74 6.47 1fr6A1 MET 238 H -0.79 0.74 -0.24 -0.55 8.47 7.63 1fr6A1 MET 238 HA -0.44 -0.02 0.40 -0.75 4.52 3.70 1fr6A1 MET 238 HB2 -1.13 0.01 -0.02 -0.04 2.15 0.97 1fr6A1 MET 238 HB3 -0.46 0.07 -0.02 -0.04 2.03 1.58 1fr6A1 MET 238 HG2 -0.21 0.02 0.16 -0.04 2.63 2.56 1fr6A1 MET 238 HG3 -0.10 -0.11 -0.14 -0.04 2.56 2.17 1fr6A1 MET 238 HE3 -0.28 -0.02 -0.34 -0.04 2.10 1.41 1fr6A1 ASP 239 H -0.29 0.36 -0.90 -0.55 8.40 7.02 1fr6A1 ASP 239 HA -0.14 -0.08 0.35 -0.75 4.63 4.01 1fr6A1 ASP 239 HB2 -0.13 0.14 0.25 -0.04 2.71 2.93 1fr6A1 ASP 239 HB3 -0.16 0.04 -0.20 -0.04 2.70 2.34 1fr6A1 ALA 240 H -0.12 0.17 0.08 -0.55 8.40 7.98 1fr6A1 ALA 240 HA -0.10 0.12 0.53 -0.75 4.34 4.14 1fr6A1 ALA 240 HB3 -0.08 0.02 0.10 -0.04 1.41 1.41 1fr6A1 SER 241 H -0.07 0.12 -0.24 -0.55 8.46 7.73 1fr6A1 SER 241 HA -0.04 0.08 0.33 -0.75 4.49 4.11 1fr6A1 SER 241 HB2 -0.06 -0.00 -0.00 -0.04 3.95 3.85 1fr6A1 SER 241 HB3 -0.04 0.03 -0.09 -0.04 3.93 3.78 1fr6A1 GLN 242 H -0.07 0.23 -0.32 -0.55 8.47 7.77 1fr6A1 GLN 242 HA -0.04 0.03 0.34 -0.75 4.36 3.94 1fr6A1 GLN 242 HB2 -0.05 -0.05 0.02 -0.04 2.15 2.02 1fr6A1 GLN 242 HB3 -0.07 -0.01 0.04 -0.04 2.02 1.94 1fr6A1 GLN 242 HG2 -0.09 0.55 0.20 -0.04 2.40 3.02 1fr6A1 GLN 242 HG3 -0.06 -0.05 -0.22 -0.04 2.39 2.02 1fr6A1 GLN 242 HE21 -0.05 -0.02 -0.11 -0.04 6.97 6.75 1fr6A1 GLN 242 HE22 -0.04 -0.05 -0.16 -0.04 7.69 7.39 1fr6A1 VAL 243 H -0.05 0.31 -0.54 -0.55 8.24 7.41 1fr6A1 VAL 243 HA -0.02 -0.07 0.47 -0.75 4.13 3.76 1fr6A1 VAL 243 HB -0.03 0.30 0.18 -0.04 2.12 2.53 1fr6A1 VAL 243 HG13 0.00 -0.02 -0.17 -0.04 0.97 0.74 1fr6A1 VAL 243 HG23 -0.05 -0.03 -0.02 -0.04 0.95 0.82 1fr6A1 GLN 244 H -0.01 0.13 0.18 -0.55 8.47 8.22 1fr6A1 GLN 244 HA -0.01 0.18 0.39 -0.75 4.36 4.16 1fr6A1 GLN 244 HB2 -0.01 -0.06 -0.02 -0.04 2.15 2.02 1fr6A1 GLN 244 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1fr6A1 GLN 244 HG2 -0.01 0.09 0.15 -0.04 2.40 2.58 1fr6A1 GLN 244 HG3 -0.00 -0.06 0.06 -0.04 2.39 2.34 1fr6A1 GLN 244 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 1fr6A1 GLN 244 HE22 -0.00 0.05 0.03 -0.04 7.69 7.72 1fr6A1 GLU 245 H 0.00 0.06 -0.10 -0.55 8.60 8.02 1fr6A1 GLU 245 HA -0.00 0.04 0.56 -0.75 4.29 4.14 1fr6A1 GLU 245 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 1fr6A1 GLU 245 HB3 0.01 -0.12 0.06 -0.04 1.99 1.89 1fr6A1 GLU 245 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1fr6A1 GLU 245 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 1fr6A1 LYS 246 H -0.00 0.16 0.22 -0.55 8.42 8.25 1fr6A1 LYS 246 HA -0.00 0.19 0.36 -0.75 4.32 4.11 1fr6A1 LYS 246 HB2 -0.00 0.07 0.16 -0.04 1.87 2.05 1fr6A1 LYS 246 HB3 0.00 -0.07 0.14 -0.04 1.79 1.81 1fr6A1 LYS 246 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.42 1fr6A1 LYS 246 HG3 0.00 -0.01 -0.25 -0.04 1.46 1.16 1fr6A1 LYS 246 HD2 -0.00 0.03 0.10 -0.04 1.69 1.78 1fr6A1 LYS 246 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1fr6A1 LYS 246 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 1fr6A1 LYS 246 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 1fr6A1 THR 247 H 0.01 0.08 -0.06 -0.55 8.28 7.77 1fr6A1 THR 247 HA 0.01 0.13 0.46 -0.75 4.39 4.24 1fr6A1 THR 247 HB 0.01 0.12 0.04 -0.04 4.32 4.45 1fr6A1 THR 247 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1fr6A1 LEU 248 H 0.02 0.06 -0.19 -0.55 8.37 7.71 1fr6A1 LEU 248 HA 0.05 0.05 0.43 -0.75 4.35 4.12 1fr6A1 LEU 248 HB2 0.04 0.12 0.13 -0.04 1.64 1.89 1fr6A1 LEU 248 HB3 0.03 -0.03 0.07 -0.04 1.64 1.67 1fr6A1 LEU 248 HG 0.05 0.02 -0.21 -0.04 1.64 1.47 1fr6A1 LEU 248 HD13 0.13 0.00 0.03 -0.04 0.93 1.05 1fr6A1 LEU 248 HD23 0.08 0.03 0.01 -0.04 0.89 0.97 1fr6A1 GLN 249 H 0.01 0.50 -0.33 -0.55 8.47 8.11 1fr6A1 GLN 249 HA -0.01 0.02 0.44 -0.75 4.36 4.06 1fr6A1 GLN 249 HB2 -0.01 0.13 0.04 -0.04 2.15 2.27 1fr6A1 GLN 249 HB3 -0.00 0.14 0.14 -0.04 2.02 2.25 1fr6A1 GLN 249 HG2 -0.02 -0.11 -0.29 -0.04 2.40 1.95 1fr6A1 GLN 249 HG3 -0.03 -0.00 -0.17 -0.04 2.39 2.15 1fr6A1 GLN 249 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 1fr6A1 GLN 249 HE22 -0.01 -0.07 -0.08 -0.04 7.69 7.49 1fr6A1 GLN 250 H 0.01 0.48 -0.05 -0.55 8.47 8.36 1fr6A1 GLN 250 HA 0.01 0.04 0.39 -0.75 4.36 4.04 1fr6A1 GLN 250 HB2 0.02 0.08 0.14 -0.04 2.15 2.36 1fr6A1 GLN 250 HB3 0.02 -0.03 0.01 -0.04 2.02 1.98 1fr6A1 GLN 250 HG2 0.01 -0.03 0.04 -0.04 2.40 2.37 1fr6A1 GLN 250 HG3 0.00 0.10 0.07 -0.04 2.39 2.53 1fr6A1 GLN 250 HE21 0.02 0.07 0.04 -0.04 6.97 7.06 1fr6A1 GLN 250 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1fr6A1 GLY 251 H 0.04 0.47 -0.32 -0.55 8.43 8.07 1fr6A1 GLY 251 HA2 0.07 0.04 0.17 -0.51 4.01 3.78 1fr6A1 GLY 251 HA3 0.07 0.12 0.06 -0.51 4.01 3.75 1fr6A1 ILE 252 H 0.04 0.49 -0.22 -0.55 8.25 8.01 1fr6A1 ILE 252 HA 0.07 -0.01 0.42 -0.75 4.18 3.91 1fr6A1 ILE 252 HB -0.03 0.23 0.16 -0.04 1.89 2.21 1fr6A1 ILE 252 HG12 -0.09 -0.09 -0.02 -0.04 1.49 1.25 1fr6A1 ILE 252 HG13 0.02 0.17 0.07 -0.04 1.21 1.42 1fr6A1 ILE 252 HG23 -0.12 -0.00 -0.09 -0.04 0.93 0.67 1fr6A1 ILE 252 HD13 -0.09 -0.00 -0.14 -0.04 0.88 0.60 1fr6A1 GLU 253 H 0.02 0.31 -0.30 -0.55 8.60 8.08 1fr6A1 GLU 253 HA -0.01 0.05 0.38 -0.75 4.29 3.96 1fr6A1 GLU 253 HB2 -0.01 0.03 0.13 -0.04 2.09 2.19 1fr6A1 GLU 253 HB3 0.01 0.13 0.06 -0.04 1.99 2.16 1fr6A1 GLU 253 HG2 -0.02 -0.03 0.09 -0.04 2.34 2.34 1fr6A1 GLU 253 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 1fr6A1 LEU 254 H 0.07 0.39 -0.31 -0.55 8.37 7.98 1fr6A1 LEU 254 HA 0.12 0.03 0.56 -0.75 4.35 4.30 1fr6A1 LEU 254 HB2 0.10 0.16 0.29 -0.04 1.64 2.15 1fr6A1 LEU 254 HB3 0.15 -0.07 0.04 -0.04 1.64 1.72 1fr6A1 LEU 254 HG 0.06 0.16 -0.02 -0.04 1.64 1.80 1fr6A1 LEU 254 HD13 0.09 0.00 0.01 -0.04 0.93 0.99 1fr6A1 LEU 254 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 1fr6A1 ALA 255 H 0.16 0.50 0.03 -0.55 8.40 8.53 1fr6A1 ALA 255 HA 0.23 -0.01 0.55 -0.75 4.34 4.35 1fr6A1 ALA 255 HB3 0.25 0.11 0.07 -0.04 1.41 1.80 1fr6A1 GLN 256 H 0.14 0.23 -0.63 -0.55 8.47 7.65 1fr6A1 GLN 256 HA 0.17 0.11 0.78 -0.75 4.36 4.67 1fr6A1 GLN 256 HB2 -0.00 0.13 0.05 -0.04 2.15 2.28 1fr6A1 GLN 256 HB3 -0.04 -0.09 0.10 -0.04 2.02 1.96 1fr6A1 GLN 256 HG2 -0.26 -0.08 -0.05 -0.04 2.40 1.96 1fr6A1 GLN 256 HG3 -0.05 -0.02 -0.17 -0.04 2.39 2.10 1fr6A1 GLN 256 HE21 -0.17 0.55 0.03 -0.04 6.97 7.34 1fr6A1 GLN 256 HE22 -0.17 -0.07 -0.02 -0.04 7.69 7.39 1fr6A1 SER 257 H 0.13 0.26 -0.24 -0.55 8.46 8.07 1fr6A1 SER 257 HA -0.09 -0.08 0.54 -0.75 4.49 4.10 1fr6A1 SER 257 HB2 -0.22 0.06 0.07 -0.04 3.95 3.82 1fr6A1 SER 257 HB3 -0.37 0.09 0.01 -0.04 3.93 3.62 1fr6A1 ARG 258 H -0.23 0.69 0.19 -0.55 8.46 8.57 1fr6A1 ARG 258 HA 0.03 0.16 0.57 -0.75 4.34 4.35 1fr6A1 ARG 258 HB2 -0.18 -0.03 0.12 -0.04 1.90 1.77 1fr6A1 ARG 258 HB3 -0.05 -0.01 -0.02 -0.04 1.80 1.67 1fr6A1 ARG 258 HG2 -0.08 -0.06 -0.17 -0.04 1.67 1.32 1fr6A1 ARG 258 HG3 -0.02 0.11 -0.43 -0.04 1.67 1.29 1fr6A1 ARG 258 HD2 -0.16 0.07 -0.26 -0.04 3.22 2.83 1fr6A1 ARG 258 HD3 -0.39 -0.05 -0.13 -0.04 3.22 2.61 1fr6A1 TYR 259 H 0.25 0.72 0.37 -0.55 8.29 9.08 1fr6A1 TYR 259 HA -0.14 0.24 0.97 -0.75 4.56 4.89 1fr6A1 TYR 259 HB2 0.17 0.13 0.13 -0.04 3.06 3.46 1fr6A1 TYR 259 HB3 -0.21 -0.11 -0.00 -0.04 2.98 2.62 1fr6A1 TYR 259 HD2 0.00 0.14 0.14 -0.04 7.15 7.38 1fr6A1 TYR 259 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 1fr6A1 TRP 260 H 0.37 0.22 0.29 -0.55 7.97 8.30 1fr6A1 TRP 260 HA 0.13 0.21 0.77 -0.75 4.62 4.98 1fr6A1 TRP 260 HB2 0.15 -0.03 -0.10 -0.04 3.23 3.21 1fr6A1 TRP 260 HB3 0.10 -0.02 -0.18 -0.04 3.23 3.10 1fr6A1 TRP 260 HD1 0.17 0.03 -0.14 -0.04 7.22 7.24 1fr6A1 TRP 260 HE1 0.11 -0.05 -0.19 -0.04 10.20 10.03 1fr6A1 TRP 260 HE3 0.08 -0.07 -0.66 -0.04 7.59 6.90 1fr6A1 TRP 260 HZ2 0.24 -0.08 -0.11 -0.04 7.44 7.45 1fr6A1 TRP 260 HZ3 0.08 0.13 0.08 -0.04 7.13 7.38 1fr6A1 TRP 260 HH2 0.16 -0.01 0.04 -0.04 7.19 7.34 1fr6A1 ARG 261 H 0.34 0.54 0.26 -0.55 8.46 9.05 1fr6A1 ARG 261 HA -0.01 0.26 1.05 -0.75 4.34 4.88 1fr6A1 ARG 261 HB2 0.17 0.04 -0.03 -0.04 1.90 2.04 1fr6A1 ARG 261 HB3 0.09 -0.02 0.17 -0.04 1.80 2.00 1fr6A1 ARG 261 HG2 -0.14 -0.17 -0.11 -0.04 1.67 1.20 1fr6A1 ARG 261 HG3 -0.68 0.09 -0.06 -0.04 1.67 0.99 1fr6A1 ARG 261 HD2 -0.08 -0.06 -0.03 -0.04 3.22 3.01 1fr6A1 ARG 261 HD3 0.13 0.07 -0.04 -0.04 3.22 3.34 1fr6A1 ILE 262 H -0.07 0.92 0.11 -0.55 8.25 8.66 1fr6A1 ILE 262 HA -0.00 0.26 0.91 -0.75 4.18 4.59 1fr6A1 ILE 262 HB 0.02 -0.01 0.07 -0.04 1.89 1.93 1fr6A1 ILE 262 HG12 -0.02 0.05 -0.21 -0.04 1.49 1.26 1fr6A1 ILE 262 HG13 0.06 0.07 -0.31 -0.04 1.21 0.99 1fr6A1 ILE 262 HG23 -0.03 0.06 -0.07 -0.04 0.93 0.84 1fr6A1 ILE 262 HD13 0.14 -0.01 -0.32 -0.04 0.88 0.65 1fr6A1 GLY 263 H -0.05 0.17 -0.10 -0.55 8.43 7.90 1fr6A1 GLY 263 HA2 -0.07 -0.03 0.38 -0.51 4.01 3.78 1fr6A1 GLY 263 HA3 -0.05 0.08 0.37 -0.51 4.01 3.90 1fr6A1 ASP 264 H -0.15 0.10 0.05 -0.55 8.40 7.85 1fr6A1 ASP 264 HA -0.11 -0.02 0.34 -0.75 4.63 4.09 1fr6A1 ASP 264 HB2 -0.04 -0.05 0.15 -0.04 2.71 2.73 1fr6A1 ASP 264 HB3 -0.06 -0.09 -0.23 -0.04 2.70 2.29 1fr6A1 MET 265 H -0.17 0.21 -1.01 -0.55 8.47 6.95 1fr6A1 MET 265 HA 0.04 0.23 0.88 -0.75 4.52 4.92 1fr6A1 MET 265 HB2 0.03 -0.03 -0.06 -0.04 2.15 2.05 1fr6A1 MET 265 HB3 0.01 0.17 0.02 -0.04 2.03 2.18 1fr6A1 MET 265 HG2 0.19 0.08 0.07 -0.04 2.63 2.94 1fr6A1 MET 265 HG3 0.17 -0.05 -0.07 -0.04 2.56 2.57 1fr6A1 MET 265 HE3 0.08 0.02 -0.06 -0.04 2.10 2.09 1fr6A1 TYR 266 H 0.26 0.75 0.37 -0.55 8.29 9.12 1fr6A1 TYR 266 HA 0.17 0.25 1.00 -0.75 4.56 5.22 1fr6A1 TYR 266 HB2 0.12 -0.02 0.01 -0.04 3.06 3.13 1fr6A1 TYR 266 HB3 0.12 0.02 0.06 -0.04 2.98 3.13 1fr6A1 TYR 266 HD2 0.09 0.14 -0.13 -0.04 7.15 7.20 1fr6A1 TYR 266 HE2 0.05 -0.03 -0.10 -0.04 6.85 6.73 1fr6A1 GLN 267 H 0.38 0.38 0.27 -0.55 8.47 8.96 1fr6A1 GLN 267 HA 0.33 0.15 0.98 -0.75 4.36 5.07 1fr6A1 GLN 267 HB2 0.31 -0.03 -0.06 -0.04 2.15 2.33 1fr6A1 GLN 267 HB3 0.46 -0.12 0.15 -0.04 2.02 2.47 1fr6A1 GLN 267 HG2 0.31 0.04 -0.02 -0.04 2.40 2.70 1fr6A1 GLN 267 HG3 0.29 0.26 -0.06 -0.04 2.39 2.83 1fr6A1 GLN 267 HE21 0.45 -0.02 -0.17 -0.04 6.97 7.19 1fr6A1 GLN 267 HE22 0.26 0.11 -0.14 -0.04 7.69 7.88 1fr6A1 GLY 268 H 0.33 0.56 0.23 -0.55 8.43 9.00 1fr6A1 GLY 268 HA2 0.57 0.24 0.78 -0.51 4.01 5.08 1fr6A1 GLY 268 HA3 0.34 0.16 0.33 -0.51 4.01 4.34 1fr6A1 LEU 269 H 0.26 0.70 0.32 -0.55 8.37 9.11 1fr6A1 LEU 269 HA -0.09 0.08 0.75 -0.75 4.35 4.33 1fr6A1 LEU 269 HB2 0.11 -0.03 0.25 -0.04 1.64 1.92 1fr6A1 LEU 269 HB3 -0.04 -0.08 0.13 -0.04 1.64 1.61 1fr6A1 LEU 269 HG -0.07 0.06 -0.16 -0.04 1.64 1.43 1fr6A1 LEU 269 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.75 1fr6A1 LEU 269 HD23 -0.47 0.01 -0.09 -0.04 0.89 0.30 1fr6A1 GLY 270 H -0.02 0.27 0.01 -0.55 8.43 8.14 1fr6A1 GLY 270 HA2 0.04 -0.00 0.30 -0.51 4.01 3.84 1fr6A1 GLY 270 HA3 -0.11 0.09 0.22 -0.51 4.01 3.71 1fr6A1 TRP 271 H 0.13 0.57 -0.45 -0.55 7.97 7.67 1fr6A1 TRP 271 HA 0.13 0.09 0.54 -0.75 4.62 4.63 1fr6A1 TRP 271 HB2 0.10 0.22 0.05 -0.04 3.23 3.56 1fr6A1 TRP 271 HB3 0.07 -0.03 -0.08 -0.04 3.23 3.14 1fr6A1 TRP 271 HD1 0.06 0.07 -0.09 -0.04 7.22 7.21 1fr6A1 TRP 271 HE1 -0.14 -0.02 -0.06 -0.04 10.20 9.94 1fr6A1 TRP 271 HE3 0.05 0.18 -0.06 -0.04 7.59 7.72 1fr6A1 TRP 271 HZ2 -0.21 -0.01 -0.15 -0.04 7.44 7.02 1fr6A1 TRP 271 HZ3 0.05 -0.06 -0.27 -0.04 7.13 6.81 1fr6A1 TRP 271 HH2 0.21 -0.05 -0.16 -0.04 7.19 7.15 1fr6A1 GLU 272 H 0.52 0.42 0.36 -0.55 8.60 9.35 1fr6A1 GLU 272 HA 0.34 0.17 1.01 -0.75 4.29 5.05 1fr6A1 GLU 272 HB2 0.27 0.05 0.24 -0.04 2.09 2.61 1fr6A1 GLU 272 HB3 0.33 -0.00 0.02 -0.04 1.99 2.30 1fr6A1 GLU 272 HG2 0.26 0.02 -0.01 -0.04 2.34 2.56 1fr6A1 GLU 272 HG3 0.30 0.02 -0.32 -0.04 2.34 2.30 1fr6A1 MET 273 H 0.31 0.56 0.28 -0.55 8.47 9.08 1fr6A1 MET 273 HA 0.28 0.44 1.19 -0.75 4.52 5.68 1fr6A1 MET 273 HB2 0.13 -0.05 -0.01 -0.04 2.15 2.18 1fr6A1 MET 273 HB3 0.05 -0.01 -0.09 -0.04 2.03 1.94 1fr6A1 MET 273 HG2 0.14 -0.04 -0.16 -0.04 2.63 2.53 1fr6A1 MET 273 HG3 0.02 0.05 -0.13 -0.04 2.56 2.46 1fr6A1 MET 273 HE3 0.20 -0.01 -0.45 -0.04 2.10 1.79 1fr6A1 LEU 274 H 0.26 0.27 0.30 -0.55 8.37 8.66 1fr6A1 LEU 274 HA 0.30 0.18 0.84 -0.75 4.35 4.92 1fr6A1 LEU 274 HB2 0.17 -0.04 0.10 -0.04 1.64 1.84 1fr6A1 LEU 274 HB3 0.11 0.05 0.10 -0.04 1.64 1.85 1fr6A1 LEU 274 HG 0.16 0.09 -0.16 -0.04 1.64 1.69 1fr6A1 LEU 274 HD13 0.04 -0.00 -0.13 -0.04 0.93 0.79 1fr6A1 LEU 274 HD23 -0.01 0.04 -0.05 -0.04 0.89 0.83 1fr6A1 ASN 275 H 0.26 0.14 0.16 -0.55 8.53 8.54 1fr6A1 ASN 275 HA 0.16 0.20 0.57 -0.75 4.76 4.94 1fr6A1 ASN 275 HB2 0.16 -0.05 0.12 -0.04 2.88 3.07 1fr6A1 ASN 275 HB3 0.12 0.07 0.06 -0.04 2.79 3.00 1fr6A1 ASN 275 HD21 0.14 -0.00 -0.02 -0.04 7.03 7.11 1fr6A1 ASN 275 HD22 0.19 -0.03 0.01 -0.04 7.74 7.87 1fr6A1 TRP 276 H 0.31 0.42 -0.02 -0.55 7.97 8.14 1fr6A1 TRP 276 HA 0.13 -0.00 0.43 -0.75 4.62 4.43 1fr6A1 TRP 276 HB2 0.20 0.03 -0.28 -0.04 3.23 3.15 1fr6A1 TRP 276 HB3 0.09 -0.07 -0.23 -0.04 3.23 2.98 1fr6A1 TRP 276 HD1 0.05 -0.01 -0.24 -0.04 7.22 6.98 1fr6A1 TRP 276 HE1 0.04 0.01 -0.07 -0.04 10.20 10.15 1fr6A1 TRP 276 HE3 0.43 0.01 -0.03 -0.04 7.59 7.97 1fr6A1 TRP 276 HZ2 0.04 0.02 -0.01 -0.04 7.44 7.44 1fr6A1 TRP 276 HZ3 0.31 0.01 -0.03 -0.04 7.13 7.38 1fr6A1 TRP 276 HH2 -0.02 0.04 -0.03 -0.04 7.19 7.14 1fr6A1 PRO 277 HA -1.38 0.01 0.36 -0.51 4.44 2.91 1fr6A1 PRO 277 HB2 -0.43 0.03 -0.10 -0.04 2.28 1.75 1fr6A1 PRO 277 HB3 -1.10 0.03 0.07 -0.04 2.02 0.98 1fr6A1 PRO 277 HG2 -0.26 0.02 0.06 -0.04 2.03 1.81 1fr6A1 PRO 277 HG3 -0.46 0.04 0.05 -0.04 2.03 1.62 1fr6A1 PRO 277 HD2 -0.15 0.07 0.17 -0.04 3.68 3.72 1fr6A1 PRO 277 HD3 -0.16 0.16 0.39 -0.04 3.65 4.01 1fr6A1 VAL 278 H -0.18 0.14 0.13 -0.55 8.24 7.78 1fr6A1 VAL 278 HA -0.06 0.16 0.70 -0.75 4.13 4.17 1fr6A1 VAL 278 HB 0.14 0.24 -0.03 -0.04 2.12 2.43 1fr6A1 VAL 278 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.87 1fr6A1 VAL 278 HG23 -0.21 0.02 -0.04 -0.04 0.95 0.67 1fr6A1 LYS 279 H -0.16 0.21 0.13 -0.55 8.42 8.05 1fr6A1 LYS 279 HA -0.20 0.10 0.63 -0.75 4.32 4.09 1fr6A1 LYS 279 HB2 -0.16 0.04 0.22 -0.04 1.87 1.92 1fr6A1 LYS 279 HB3 -0.19 -0.13 0.06 -0.04 1.79 1.49 1fr6A1 LYS 279 HG2 -0.10 0.03 0.03 -0.04 1.46 1.37 1fr6A1 LYS 279 HG3 -0.10 0.08 0.00 -0.04 1.46 1.41 1fr6A1 LYS 279 HD2 -0.08 0.05 0.02 -0.04 1.69 1.65 1fr6A1 LYS 279 HD3 -0.10 -0.07 0.02 -0.04 1.68 1.49 1fr6A1 LYS 279 HE2 -0.06 0.05 -0.01 -0.04 2.99 2.93 1fr6A1 LYS 279 HE3 -0.06 0.01 -0.00 -0.04 2.99 2.90 1fr6A1 ALA 280 H -0.56 0.28 0.17 -0.55 8.40 7.74 1fr6A1 ALA 280 HA -1.76 0.09 0.30 -0.75 4.34 2.22 1fr6A1 ALA 280 HB3 -1.16 0.04 0.09 -0.04 1.41 0.33 1fr6A1 ASP 281 H -0.33 0.08 -0.29 -0.55 8.40 7.31 1fr6A1 ASP 281 HA -0.23 0.06 0.34 -0.75 4.63 4.04 1fr6A1 ASP 281 HB2 -0.15 0.03 0.04 -0.04 2.71 2.59 1fr6A1 ASP 281 HB3 -0.17 -0.02 0.02 -0.04 2.70 2.49 1fr6A1 SER 282 H -0.24 0.21 -0.16 -0.55 8.46 7.72 1fr6A1 SER 282 HA -0.13 0.05 0.33 -0.75 4.49 3.98 1fr6A1 SER 282 HB2 -0.12 -0.05 0.12 -0.04 3.95 3.86 1fr6A1 SER 282 HB3 -0.18 0.02 0.11 -0.04 3.93 3.84 1fr6A1 ILE 283 H -0.33 0.33 -0.14 -0.55 8.25 7.56 1fr6A1 ILE 283 HA -0.07 0.10 0.58 -0.75 4.18 4.04 1fr6A1 ILE 283 HB -0.10 0.03 -0.01 -0.04 1.89 1.76 1fr6A1 ILE 283 HG12 -0.67 -0.00 -0.08 -0.04 1.49 0.70 1fr6A1 ILE 283 HG13 -0.33 0.03 -0.24 -0.04 1.21 0.64 1fr6A1 ILE 283 HG23 -0.32 0.02 -0.09 -0.04 0.93 0.49 1fr6A1 ILE 283 HD13 -1.02 0.00 -0.12 -0.04 0.88 -0.30 1fr6A1 ILE 284 H -0.28 0.60 -0.09 -0.55 8.25 7.94 1fr6A1 ILE 284 HA -0.11 0.04 0.41 -0.75 4.18 3.77 1fr6A1 ILE 284 HB -0.20 0.01 0.00 -0.04 1.89 1.66 1fr6A1 ILE 284 HG12 -0.13 -0.04 -0.24 -0.04 1.49 1.05 1fr6A1 ILE 284 HG13 -0.40 0.19 -0.01 -0.04 1.21 0.94 1fr6A1 ILE 284 HG23 -0.08 0.00 -0.05 -0.04 0.93 0.76 1fr6A1 ILE 284 HD13 -0.19 -0.02 -0.06 -0.04 0.88 0.57 1fr6A1 SER 285 H -0.13 0.58 -0.17 -0.55 8.46 8.20 1fr6A1 SER 285 HA -0.07 0.07 0.73 -0.75 4.49 4.47 1fr6A1 SER 285 HB2 -0.06 -0.06 0.06 -0.04 3.95 3.84 1fr6A1 SER 285 HB3 -0.09 -0.06 0.06 -0.04 3.93 3.80 1fr6A1 GLY 286 H -0.07 0.40 -0.12 -0.55 8.43 8.09 1fr6A1 GLY 286 HA2 -0.04 0.06 0.53 -0.51 4.01 4.05 1fr6A1 GLY 286 HA3 -0.03 0.17 0.33 -0.51 4.01 3.97 1fr6A1 SER 287 H -0.04 0.16 -0.56 -0.55 8.46 7.47 1fr6A1 SER 287 HA -0.04 0.16 0.57 -0.75 4.49 4.43 1fr6A1 SER 287 HB2 -0.06 -0.11 0.02 -0.04 3.95 3.75 1fr6A1 SER 287 HB3 -0.00 0.25 0.03 -0.04 3.93 4.17 1fr6A1 ASP 288 H -0.05 0.26 -0.49 -0.55 8.40 7.57 1fr6A1 ASP 288 HA -0.05 0.01 0.58 -0.75 4.63 4.41 1fr6A1 ASP 288 HB2 -0.05 0.10 0.13 -0.04 2.71 2.86 1fr6A1 ASP 288 HB3 -0.04 0.13 0.12 -0.04 2.70 2.86 1fr6A1 SER 289 H -0.04 0.16 0.21 -0.55 8.46 8.24 1fr6A1 SER 289 HA -0.05 0.09 0.32 -0.75 4.49 4.10 1fr6A1 SER 289 HB2 -0.02 0.05 -0.03 -0.04 3.95 3.91 1fr6A1 SER 289 HB3 -0.02 0.05 0.10 -0.04 3.93 4.02 1fr6A1 LYS 290 H -0.03 0.00 -0.45 -0.55 8.42 7.38 1fr6A1 LYS 290 HA -0.01 0.10 0.39 -0.75 4.32 4.04 1fr6A1 LYS 290 HB2 -0.02 0.03 0.08 -0.04 1.87 1.92 1fr6A1 LYS 290 HB3 -0.02 -0.09 0.04 -0.04 1.79 1.68 1fr6A1 LYS 290 HG2 -0.03 -0.05 -0.07 -0.04 1.46 1.27 1fr6A1 LYS 290 HG3 -0.03 0.10 -0.38 -0.04 1.46 1.11 1fr6A1 LYS 290 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1fr6A1 LYS 290 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1fr6A1 LYS 290 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.90 1fr6A1 LYS 290 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1fr6A1 VAL 291 H -0.04 0.65 -0.10 -0.55 8.24 8.20 1fr6A1 VAL 291 HA -0.03 0.16 0.83 -0.75 4.13 4.34 1fr6A1 VAL 291 HB -0.04 -0.02 0.13 -0.04 2.12 2.15 1fr6A1 VAL 291 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.83 1fr6A1 VAL 291 HG23 -0.04 -0.02 -0.06 -0.04 0.95 0.79 1fr6A1 ALA 292 H -0.05 0.32 0.02 -0.55 8.40 8.15 1fr6A1 ALA 292 HA -0.08 0.11 0.46 -0.75 4.34 4.07 1fr6A1 ALA 292 HB3 -0.12 -0.03 -0.15 -0.04 1.41 1.07 1fr6A1 LEU 293 H -0.05 0.28 -0.17 -0.55 8.37 7.88 1fr6A1 LEU 293 HA -0.01 0.12 0.67 -0.75 4.35 4.38 1fr6A1 LEU 293 HB2 -0.01 0.23 0.11 -0.04 1.64 1.93 1fr6A1 LEU 293 HB3 0.02 -0.07 0.15 -0.04 1.64 1.70 1fr6A1 LEU 293 HG -0.07 -0.07 0.04 -0.04 1.64 1.50 1fr6A1 LEU 293 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 1fr6A1 LEU 293 HD23 -0.12 0.01 -0.17 -0.04 0.89 0.57 1fr6A1 ALA 294 H -0.02 0.26 -0.59 -0.55 8.40 7.50 1fr6A1 ALA 294 HA 0.03 0.06 0.72 -0.75 4.34 4.39 1fr6A1 ALA 294 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.38 1fr6A1 ALA 295 H 0.04 0.06 0.14 -0.55 8.40 8.10 1fr6A1 ALA 295 HA -0.05 0.26 0.55 -0.75 4.34 4.34 1fr6A1 ALA 295 HB3 -0.06 -0.03 0.05 -0.04 1.41 1.32 1fr6A1 LEU 296 H -0.15 0.68 0.41 -0.55 8.37 8.76 1fr6A1 LEU 296 HA -0.16 0.18 0.98 -0.75 4.35 4.60 1fr6A1 LEU 296 HB2 -0.08 0.09 0.10 -0.04 1.64 1.72 1fr6A1 LEU 296 HB3 -0.08 0.05 -0.02 -0.04 1.64 1.55 1fr6A1 LEU 296 HG -0.06 -0.02 -0.33 -0.04 1.64 1.19 1fr6A1 LEU 296 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 1fr6A1 LEU 296 HD23 -0.06 -0.02 0.03 -0.04 0.89 0.80 1fr6A1 PRO 297 HA -0.18 0.20 0.60 -0.51 4.44 4.56 1fr6A1 PRO 297 HB2 -0.06 0.03 0.04 -0.04 2.28 2.24 1fr6A1 PRO 297 HB3 -0.11 0.00 0.11 -0.04 2.02 1.98 1fr6A1 PRO 297 HG2 -0.06 -0.00 0.16 -0.04 2.03 2.09 1fr6A1 PRO 297 HG3 -0.07 0.01 0.11 -0.04 2.03 2.03 1fr6A1 PRO 297 HD2 -0.09 0.11 0.25 -0.04 3.68 3.90 1fr6A1 PRO 297 HD3 -0.14 0.15 0.21 -0.04 3.65 3.83 1fr6A1 ALA 298 H -0.13 0.53 0.32 -0.55 8.40 8.57 1fr6A1 ALA 298 HA 0.03 0.28 1.20 -0.75 4.34 5.10 1fr6A1 ALA 298 HB3 -0.17 -0.02 -0.19 -0.04 1.41 0.99 1fr6A1 VAL 299 H 0.20 0.77 0.36 -0.55 8.24 9.02 1fr6A1 VAL 299 HA 0.23 0.11 0.75 -0.75 4.13 4.46 1fr6A1 VAL 299 HB 0.14 -0.09 0.29 -0.04 2.12 2.42 1fr6A1 VAL 299 HG13 0.09 0.01 -0.07 -0.04 0.97 0.96 1fr6A1 VAL 299 HG23 0.06 0.02 -0.01 -0.04 0.95 0.98 1fr6A1 GLU 300 H 0.40 0.23 0.19 -0.55 8.60 8.88 1fr6A1 GLU 300 HA -0.64 0.06 0.42 -0.75 4.29 3.37 1fr6A1 GLU 300 HB2 0.06 0.04 0.18 -0.04 2.09 2.33 1fr6A1 GLU 300 HB3 -0.13 -0.05 0.06 -0.04 1.99 1.83 1fr6A1 GLU 300 HG2 -0.62 0.04 -0.22 -0.04 2.34 1.50 1fr6A1 GLU 300 HG3 -2.17 0.01 0.00 -0.04 2.34 0.14 1fr6A1 VAL 301 H -0.32 0.76 0.20 -0.55 8.24 8.33 1fr6A1 VAL 301 HA -0.05 0.06 0.57 -0.75 4.13 3.96 1fr6A1 VAL 301 HB -0.11 0.04 -0.05 -0.04 2.12 1.95 1fr6A1 VAL 301 HG13 -0.07 0.01 -0.07 -0.04 0.97 0.80 1fr6A1 VAL 301 HG23 0.13 -0.03 -0.29 -0.04 0.95 0.71 1fr6A1 ASN 302 H -0.11 0.24 -0.15 -0.55 8.53 7.96 1fr6A1 ASN 302 HA -0.12 -0.01 0.38 -0.75 4.76 4.25 1fr6A1 ASN 302 HB2 -0.18 0.04 -0.06 -0.04 2.88 2.64 1fr6A1 ASN 302 HB3 -0.22 -0.04 -0.15 -0.04 2.79 2.33 1fr6A1 ASN 302 HD21 -0.03 -0.04 -0.09 -0.04 7.03 6.83 1fr6A1 ASN 302 HD22 -0.07 -0.00 -0.02 -0.04 7.74 7.60 1fr6A1 PRO 303 HA -0.05 0.03 0.39 -0.51 4.44 4.29 1fr6A1 PRO 303 HB2 -0.05 0.18 -0.02 -0.04 2.28 2.35 1fr6A1 PRO 303 HB3 -0.03 -0.05 0.11 -0.04 2.02 2.01 1fr6A1 PRO 303 HG2 -0.04 0.03 0.04 -0.04 2.03 2.03 1fr6A1 PRO 303 HG3 -0.02 -0.03 0.08 -0.04 2.03 2.02 1fr6A1 PRO 303 HD2 -0.03 0.12 0.40 -0.04 3.68 4.13 1fr6A1 PRO 303 HD3 -0.03 0.03 0.18 -0.04 3.65 3.80 1fr6A1 PRO 304 HA -0.25 0.47 0.62 -0.51 4.44 4.77 1fr6A1 PRO 304 HB2 -0.42 -0.01 -0.12 -0.04 2.28 1.69 1fr6A1 PRO 304 HB3 -0.98 0.04 -0.11 -0.04 2.02 0.93 1fr6A1 PRO 304 HG2 0.00 -0.03 0.03 -0.04 2.03 2.00 1fr6A1 PRO 304 HG3 0.07 -0.00 0.08 -0.04 2.03 2.14 1fr6A1 PRO 304 HD2 -0.05 0.06 0.17 -0.04 3.68 3.82 1fr6A1 PRO 304 HD3 -0.03 0.02 0.23 -0.04 3.65 3.82 1fr6A1 ALA 305 H -0.24 0.60 0.38 -0.55 8.40 8.59 1fr6A1 ALA 305 HA -0.11 0.11 0.63 -0.75 4.34 4.22 1fr6A1 ALA 305 HB3 -0.13 -0.01 0.08 -0.04 1.41 1.31 1fr6A1 PRO 306 HA -0.09 0.08 0.66 -0.51 4.44 4.58 1fr6A1 PRO 306 HB2 -0.05 0.10 -0.06 -0.04 2.28 2.23 1fr6A1 PRO 306 HB3 -0.05 0.01 0.03 -0.04 2.02 1.96 1fr6A1 PRO 306 HG2 -0.06 0.02 0.05 -0.04 2.03 1.99 1fr6A1 PRO 306 HG3 -0.05 0.02 0.05 -0.04 2.03 2.01 1fr6A1 PRO 306 HD2 -0.08 0.06 0.18 -0.04 3.68 3.80 1fr6A1 PRO 306 HD3 -0.08 0.21 0.21 -0.04 3.65 3.96 1fr6A1 ALA 307 H -0.05 0.15 0.09 -0.55 8.40 8.04 1fr6A1 ALA 307 HA -0.06 0.12 0.33 -0.75 4.34 3.97 1fr6A1 ALA 307 HB3 -0.04 -0.01 -0.06 -0.04 1.41 1.26 1fr6A1 VAL 308 H -0.06 0.20 0.19 -0.55 8.24 8.02 1fr6A1 VAL 308 HA -0.04 0.13 0.80 -0.75 4.13 4.26 1fr6A1 VAL 308 HB -0.02 -0.15 0.09 -0.04 2.12 2.00 1fr6A1 VAL 308 HG13 -0.06 0.07 -0.02 -0.04 0.97 0.92 1fr6A1 VAL 308 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.69 1fr6A1 LYS 309 H -0.03 0.17 0.12 -0.55 8.42 8.12 1fr6A1 LYS 309 HA -0.06 0.14 0.45 -0.75 4.32 4.09 1fr6A1 LYS 309 HB2 -0.03 -0.01 0.12 -0.04 1.87 1.91 1fr6A1 LYS 309 HB3 -0.06 -0.02 0.01 -0.04 1.79 1.68 1fr6A1 LYS 309 HG2 -0.06 0.01 -0.05 -0.04 1.46 1.33 1fr6A1 LYS 309 HG3 -0.05 0.01 0.01 -0.04 1.46 1.40 1fr6A1 LYS 309 HD2 -0.09 -0.15 -0.15 -0.04 1.69 1.27 1fr6A1 LYS 309 HD3 -0.08 0.07 -0.04 -0.04 1.68 1.59 1fr6A1 LYS 309 HE2 -0.06 -0.06 -0.04 -0.04 2.99 2.79 1fr6A1 LYS 309 HE3 -0.09 0.22 -0.11 -0.04 2.99 2.98 1fr6A1 ALA 310 H 0.01 0.09 -0.24 -0.55 8.40 7.71 1fr6A1 ALA 310 HA 0.04 0.10 0.86 -0.75 4.34 4.58 1fr6A1 ALA 310 HB3 0.18 0.04 0.13 -0.04 1.41 1.72 1fr6A1 SER 311 H -0.01 0.45 0.10 -0.55 8.46 8.45 1fr6A1 SER 311 HA 0.19 0.27 0.71 -0.75 4.49 4.91 1fr6A1 SER 311 HB2 -0.04 -0.00 -0.11 -0.04 3.95 3.75 1fr6A1 SER 311 HB3 0.07 -0.04 0.01 -0.04 3.93 3.93 1fr6A1 TRP 312 H 0.26 0.41 0.20 -0.55 7.97 8.29 1fr6A1 TRP 312 HA -0.14 0.17 0.82 -0.75 4.62 4.71 1fr6A1 TRP 312 HB2 0.27 -0.05 -0.06 -0.04 3.23 3.35 1fr6A1 TRP 312 HB3 0.09 -0.02 0.10 -0.04 3.23 3.36 1fr6A1 TRP 312 HD1 -0.49 0.01 -0.21 -0.04 7.22 6.49 1fr6A1 TRP 312 HE1 -0.35 -0.01 -0.14 -0.04 10.20 9.65 1fr6A1 TRP 312 HE3 0.40 -0.02 -0.06 -0.04 7.59 7.87 1fr6A1 TRP 312 HZ2 0.42 -0.00 -0.14 -0.04 7.44 7.67 1fr6A1 TRP 312 HZ3 0.12 -0.01 -0.09 -0.04 7.13 7.11 1fr6A1 TRP 312 HH2 0.33 0.04 -0.18 -0.04 7.19 7.35 1fr6A1 VAL 313 H -0.70 0.60 0.30 -0.55 8.24 7.89 1fr6A1 VAL 313 HA -0.20 0.19 0.79 -0.75 4.13 4.16 1fr6A1 VAL 313 HB -2.67 -0.04 0.08 -0.04 2.12 -0.55 1fr6A1 VAL 313 HG13 -1.09 0.00 -0.06 -0.04 0.97 -0.22 1fr6A1 VAL 313 HG23 -0.50 0.03 -0.05 -0.04 0.95 0.39 1fr6A1 HIS 314 H 0.36 0.43 0.40 -0.55 8.41 9.06 1fr6A1 HIS 314 HA 0.07 0.10 0.52 -0.75 4.63 4.57 1fr6A1 HIS 314 HB2 0.09 0.08 0.32 -0.04 3.26 3.71 1fr6A1 HIS 314 HB3 -0.11 0.10 -0.14 -0.04 3.20 3.01 1fr6A1 HIS 314 HD2 0.35 0.44 0.14 -0.04 6.97 7.86 1fr6A1 HIS 314 HE1 0.28 -0.02 -0.09 -0.04 7.75 7.87 1fr6A1 LYS 315 H 0.21 0.54 0.36 -0.55 8.42 8.98 1fr6A1 LYS 315 HA 0.05 0.09 0.63 -0.75 4.32 4.33 1fr6A1 LYS 315 HB2 0.05 0.15 0.09 -0.04 1.87 2.12 1fr6A1 LYS 315 HB3 -0.01 -0.11 -0.01 -0.04 1.79 1.62 1fr6A1 LYS 315 HG2 0.03 -0.07 -0.10 -0.04 1.46 1.28 1fr6A1 LYS 315 HG3 0.10 0.17 0.00 -0.04 1.46 1.69 1fr6A1 LYS 315 HD2 0.11 -0.06 0.23 -0.04 1.69 1.94 1fr6A1 LYS 315 HD3 0.04 0.24 0.14 -0.04 1.68 2.05 1fr6A1 LYS 315 HE2 0.36 -0.03 0.12 -0.04 2.99 3.40 1fr6A1 LYS 315 HE3 0.22 0.02 0.16 -0.04 2.99 3.34 1fr6A1 THR 316 H 0.09 0.18 0.21 -0.55 8.28 8.21 1fr6A1 THR 316 HA 0.31 0.22 0.87 -0.75 4.39 5.03 1fr6A1 THR 316 HB 0.03 -0.01 0.16 -0.04 4.32 4.46 1fr6A1 THR 316 HG23 0.04 0.00 0.03 -0.04 1.22 1.25 1fr6A1 GLY 317 H 0.12 0.53 0.37 -0.55 8.43 8.91 1fr6A1 GLY 317 HA2 0.11 -0.01 0.70 -0.51 4.01 4.30 1fr6A1 GLY 317 HA3 0.14 0.11 0.43 -0.51 4.01 4.18 1fr6A1 SER 318 H 0.10 0.13 0.37 -0.55 8.46 8.51 1fr6A1 SER 318 HA 0.13 0.53 1.02 -0.75 4.49 5.42 1fr6A1 SER 318 HB2 0.04 -0.06 0.07 -0.04 3.95 3.96 1fr6A1 SER 318 HB3 0.06 0.05 0.19 -0.04 3.93 4.19 1fr6A1 THR 319 H 0.15 0.67 0.31 -0.55 8.28 8.87 1fr6A1 THR 319 HA 0.04 0.09 0.55 -0.75 4.39 4.31 1fr6A1 THR 319 HB 0.16 -0.03 0.12 -0.04 4.32 4.52 1fr6A1 THR 319 HG23 0.13 0.00 -0.07 -0.04 1.22 1.24 1fr6A1 GLY 320 H 0.06 0.16 0.10 -0.55 8.43 8.21 1fr6A1 GLY 320 HA2 0.06 0.07 0.35 -0.51 4.01 3.98 1fr6A1 GLY 320 HA3 0.09 0.03 0.31 -0.51 4.01 3.92 1fr6A1 GLY 321 H 0.15 0.05 -0.16 -0.55 8.43 7.93 1fr6A1 GLY 321 HA2 -0.03 0.35 0.45 -0.51 4.01 4.27 1fr6A1 GLY 321 HA3 -0.18 -0.08 0.12 -0.51 4.01 3.36 1fr6A1 PHE 322 H 0.28 0.92 -0.12 -0.55 8.34 8.87 1fr6A1 PHE 322 HA 0.21 0.03 0.89 -0.75 4.62 5.00 1fr6A1 PHE 322 HB2 0.16 -0.15 0.00 -0.04 3.15 3.12 1fr6A1 PHE 322 HB3 0.22 0.23 -0.03 -0.04 3.06 3.44 1fr6A1 PHE 322 HD2 0.28 0.09 -0.03 -0.04 7.28 7.58 1fr6A1 PHE 322 HE2 0.13 0.08 -0.01 -0.04 7.38 7.54 1fr6A1 PHE 322 HZ 0.03 0.18 -0.48 -0.04 7.32 7.01 1fr6A1 GLY 323 H 0.35 0.38 0.18 -0.55 8.43 8.80 1fr6A1 GLY 323 HA2 0.13 0.18 1.09 -0.51 4.01 4.90 1fr6A1 GLY 323 HA3 0.16 -0.03 0.44 -0.51 4.01 4.07 1fr6A1 SER 324 H 0.15 0.66 0.43 -0.55 8.46 9.15 1fr6A1 SER 324 HA 0.21 0.30 1.01 -0.75 4.49 5.26 1fr6A1 SER 324 HB2 0.18 0.01 -0.04 -0.04 3.95 4.07 1fr6A1 SER 324 HB3 0.19 -0.03 0.05 -0.04 3.93 4.10 1fr6A1 TYR 325 H 0.25 0.55 0.37 -0.55 8.29 8.92 1fr6A1 TYR 325 HA 0.15 0.18 0.81 -0.75 4.56 4.95 1fr6A1 TYR 325 HB2 0.11 0.02 -0.09 -0.04 3.06 3.06 1fr6A1 TYR 325 HB3 0.17 -0.05 0.01 -0.04 2.98 3.07 1fr6A1 TYR 325 HD2 0.19 0.00 -0.13 -0.04 7.15 7.17 1fr6A1 TYR 325 HE2 0.36 -0.02 -0.14 -0.04 6.85 7.01 1fr6A1 VAL 326 H -0.19 0.48 0.32 -0.55 8.24 8.30 1fr6A1 VAL 326 HA -0.03 0.33 1.00 -0.75 4.13 4.68 1fr6A1 VAL 326 HB 0.24 0.03 0.12 -0.04 2.12 2.47 1fr6A1 VAL 326 HG13 0.44 -0.00 -0.13 -0.04 0.97 1.24 1fr6A1 VAL 326 HG23 0.23 -0.03 -0.13 -0.04 0.95 0.97 1fr6A1 ALA 327 H -0.12 0.60 0.42 -0.55 8.40 8.76 1fr6A1 ALA 327 HA -0.35 0.31 0.90 -0.75 4.34 4.44 1fr6A1 ALA 327 HB3 -0.49 -0.01 0.01 -0.04 1.41 0.88 1fr6A1 PHE 328 H -0.91 0.63 0.34 -0.55 8.34 7.84 1fr6A1 PHE 328 HA -0.47 0.12 0.69 -0.75 4.62 4.21 1fr6A1 PHE 328 HB2 -0.35 0.11 0.06 -0.04 3.15 2.94 1fr6A1 PHE 328 HB3 -0.32 0.00 -0.07 -0.04 3.06 2.62 1fr6A1 PHE 328 HD2 -0.40 -0.03 -0.28 -0.04 7.28 6.53 1fr6A1 PHE 328 HE2 -1.05 0.03 -0.19 -0.04 7.38 6.14 1fr6A1 PHE 328 HZ -1.26 0.04 -0.19 -0.04 7.32 5.87 1fr6A1 VAL 329 H -0.28 0.61 0.24 -0.55 8.24 8.26 1fr6A1 VAL 329 HA -0.39 0.38 1.07 -0.75 4.13 4.44 1fr6A1 VAL 329 HB -0.57 -0.07 0.23 -0.04 2.12 1.66 1fr6A1 VAL 329 HG13 -1.17 -0.03 0.10 -0.04 0.97 -0.17 1fr6A1 VAL 329 HG23 -0.64 0.00 -0.08 -0.04 0.95 0.19 1fr6A1 PRO 330 HA -0.12 0.14 0.51 -0.51 4.44 4.46 1fr6A1 PRO 330 HB2 -0.10 0.08 0.32 -0.04 2.28 2.54 1fr6A1 PRO 330 HB3 -0.09 0.11 0.14 -0.04 2.02 2.14 1fr6A1 PRO 330 HG2 -0.04 0.05 0.05 -0.04 2.03 2.06 1fr6A1 PRO 330 HG3 0.18 0.02 0.06 -0.04 2.03 2.25 1fr6A1 PRO 330 HD2 -0.19 0.24 0.35 -0.04 3.68 4.04 1fr6A1 PRO 330 HD3 -0.20 0.32 0.01 -0.04 3.65 3.74 1fr6A1 GLU 331 H -0.18 0.50 0.09 -0.55 8.60 8.46 1fr6A1 GLU 331 HA -0.10 0.05 0.42 -0.75 4.29 3.91 1fr6A1 GLU 331 HB2 -0.06 -0.10 -0.24 -0.04 2.09 1.65 1fr6A1 GLU 331 HB3 -0.19 -0.02 0.07 -0.04 1.99 1.80 1fr6A1 GLU 331 HG2 -0.03 0.01 -0.25 -0.04 2.34 2.04 1fr6A1 GLU 331 HG3 -0.02 -0.00 0.01 -0.04 2.34 2.29 1fr6A1 LYS 332 H -0.30 0.19 -0.16 -0.55 8.42 7.60 1fr6A1 LYS 332 HA -0.12 0.17 0.79 -0.75 4.32 4.40 1fr6A1 LYS 332 HB2 -0.34 -0.03 0.11 -0.04 1.87 1.57 1fr6A1 LYS 332 HB3 -0.14 0.02 0.15 -0.04 1.79 1.78 1fr6A1 LYS 332 HG2 -0.44 -0.07 -0.04 -0.04 1.46 0.88 1fr6A1 LYS 332 HG3 -0.15 -0.02 0.01 -0.04 1.46 1.26 1fr6A1 LYS 332 HD2 -0.05 0.17 -0.16 -0.04 1.69 1.61 1fr6A1 LYS 332 HD3 0.07 -0.03 -0.13 -0.04 1.68 1.56 1fr6A1 LYS 332 HE2 0.01 0.04 0.06 -0.04 2.99 3.06 1fr6A1 LYS 332 HE3 0.08 -0.01 0.00 -0.04 2.99 3.03 1fr6A1 ASN 333 H -0.18 0.46 -0.09 -0.55 8.53 8.17 1fr6A1 ASN 333 HA -0.16 0.13 0.31 -0.75 4.76 4.28 1fr6A1 ASN 333 HB2 -0.13 0.05 -0.42 -0.04 2.88 2.33 1fr6A1 ASN 333 HB3 -0.15 -0.27 0.26 -0.04 2.79 2.60 1fr6A1 ASN 333 HD21 -0.12 -0.02 0.00 -0.04 7.03 6.85 1fr6A1 ASN 333 HD22 -0.12 0.10 -0.01 -0.04 7.74 7.67 1fr6A1 LEU 334 H -0.19 0.18 -0.08 -0.55 8.37 7.74 1fr6A1 LEU 334 HA -0.06 0.61 0.87 -0.75 4.35 5.02 1fr6A1 LEU 334 HB2 -0.10 0.10 -0.08 -0.04 1.64 1.52 1fr6A1 LEU 334 HB3 -0.20 -0.13 0.07 -0.04 1.64 1.34 1fr6A1 LEU 334 HG -0.06 -0.03 -0.01 -0.04 1.64 1.50 1fr6A1 LEU 334 HD13 0.14 0.07 0.13 -0.04 0.93 1.23 1fr6A1 LEU 334 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.70 1fr6A1 GLY 335 H -0.03 0.42 0.43 -0.55 8.43 8.71 1fr6A1 GLY 335 HA2 -0.12 0.13 0.76 -0.51 4.01 4.27 1fr6A1 GLY 335 HA3 -0.07 0.01 0.38 -0.51 4.01 3.82 1fr6A1 ILE 336 H -0.02 0.69 0.41 -0.55 8.25 8.78 1fr6A1 ILE 336 HA 0.09 0.43 0.91 -0.75 4.18 4.86 1fr6A1 ILE 336 HB 0.08 0.08 0.00 -0.04 1.89 2.01 1fr6A1 ILE 336 HG12 0.20 -0.06 -0.16 -0.04 1.49 1.42 1fr6A1 ILE 336 HG13 0.16 0.04 -0.17 -0.04 1.21 1.19 1fr6A1 ILE 336 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.85 1fr6A1 ILE 336 HD13 0.15 -0.01 -0.07 -0.04 0.88 0.91 1fr6A1 VAL 337 H 0.15 0.61 0.39 -0.55 8.24 8.84 1fr6A1 VAL 337 HA 0.13 0.27 1.04 -0.75 4.13 4.82 1fr6A1 VAL 337 HB 0.16 -0.09 0.13 -0.04 2.12 2.28 1fr6A1 VAL 337 HG13 0.16 0.00 -0.14 -0.04 0.97 0.95 1fr6A1 VAL 337 HG23 0.15 -0.00 -0.26 -0.04 0.95 0.80 1fr6A1 MET 338 H 0.18 0.75 0.32 -0.55 8.47 9.18 1fr6A1 MET 338 HA 0.17 0.16 1.10 -0.75 4.52 5.19 1fr6A1 MET 338 HB2 0.30 -0.03 0.18 -0.04 2.15 2.56 1fr6A1 MET 338 HB3 0.22 0.01 -0.04 -0.04 2.03 2.18 1fr6A1 MET 338 HG2 0.19 -0.00 -0.07 -0.04 2.63 2.72 1fr6A1 MET 338 HG3 0.22 -0.04 -0.26 -0.04 2.56 2.44 1fr6A1 MET 338 HE3 0.24 0.01 -0.03 -0.04 2.10 2.27 1fr6A1 LEU 339 H 0.02 0.97 0.40 -0.55 8.37 9.22 1fr6A1 LEU 339 HA 0.07 0.18 1.04 -0.75 4.35 4.88 1fr6A1 LEU 339 HB2 -0.69 -0.05 0.15 -0.04 1.64 1.01 1fr6A1 LEU 339 HB3 -0.28 0.03 -0.02 -0.04 1.64 1.33 1fr6A1 LEU 339 HG 0.04 -0.05 -0.31 -0.04 1.64 1.27 1fr6A1 LEU 339 HD13 0.05 -0.01 -0.21 -0.04 0.93 0.71 1fr6A1 LEU 339 HD23 0.13 0.03 -0.19 -0.04 0.89 0.82 1fr6A1 ALA 340 H 0.24 0.74 0.44 -0.55 8.40 9.27 1fr6A1 ALA 340 HA 0.21 0.23 1.11 -0.75 4.34 5.13 1fr6A1 ALA 340 HB3 0.26 0.00 0.11 -0.04 1.41 1.74 1fr6A1 ASN 341 H 0.36 0.45 0.29 -0.55 8.53 9.09 1fr6A1 ASN 341 HA -0.07 0.13 1.07 -0.75 4.76 5.14 1fr6A1 ASN 341 HB2 -0.26 0.07 0.25 -0.04 2.88 2.89 1fr6A1 ASN 341 HB3 0.45 -0.08 0.06 -0.04 2.79 3.19 1fr6A1 ASN 341 HD21 0.45 -0.09 0.16 -0.04 7.03 7.50 1fr6A1 ASN 341 HD22 0.27 0.55 0.35 -0.04 7.74 8.87 1fr6A1 LYS 342 H 0.14 0.09 -0.10 -0.55 8.42 8.00 1fr6A1 LYS 342 HA 0.05 0.21 0.67 -0.75 4.32 4.50 1fr6A1 LYS 342 HB2 0.11 0.05 0.27 -0.04 1.87 2.26 1fr6A1 LYS 342 HB3 0.10 -0.16 -0.05 -0.04 1.79 1.64 1fr6A1 LYS 342 HG2 0.14 -0.04 -0.64 -0.04 1.46 0.89 1fr6A1 LYS 342 HG3 0.09 0.01 0.05 -0.04 1.46 1.57 1fr6A1 LYS 342 HD2 0.03 0.14 -0.04 -0.04 1.69 1.78 1fr6A1 LYS 342 HD3 0.02 0.03 -0.27 -0.04 1.68 1.42 1fr6A1 LYS 342 HE2 0.06 0.00 0.01 -0.04 2.99 3.02 1fr6A1 LYS 342 HE3 0.06 -0.12 0.03 -0.04 2.99 2.92 1fr6A1 SER 343 H 0.09 0.29 0.13 -0.55 8.46 8.44 1fr6A1 SER 343 HA 0.19 0.01 0.40 -0.75 4.49 4.34 1fr6A1 SER 343 HB2 0.11 0.13 -0.04 -0.04 3.95 4.11 1fr6A1 SER 343 HB3 0.08 -0.01 0.08 -0.04 3.93 4.04 1fr6A1 TYR 344 H 0.04 0.15 0.22 -0.55 8.29 8.14 1fr6A1 TYR 344 HA 0.03 0.19 0.73 -0.75 4.56 4.76 1fr6A1 TYR 344 HB2 0.02 0.01 0.13 -0.04 3.06 3.18 1fr6A1 TYR 344 HB3 0.03 0.12 -0.20 -0.04 2.98 2.89 1fr6A1 TYR 344 HD2 0.04 0.10 -0.01 -0.04 7.15 7.24 1fr6A1 TYR 344 HE2 0.06 -0.03 -0.10 -0.04 6.85 6.73 1fr6A1 PRO 345 HA -0.05 0.01 0.50 -0.51 4.44 4.39 1fr6A1 PRO 345 HB2 0.01 -0.07 0.01 -0.04 2.28 2.19 1fr6A1 PRO 345 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1fr6A1 PRO 345 HG2 0.11 0.03 0.09 -0.04 2.03 2.22 1fr6A1 PRO 345 HG3 0.06 0.09 0.09 -0.04 2.03 2.23 1fr6A1 PRO 345 HD2 0.32 0.14 0.21 -0.04 3.68 4.31 1fr6A1 PRO 345 HD3 0.13 0.21 0.21 -0.04 3.65 4.15 1fr6A1 ASN 346 H -0.10 0.14 0.24 -0.55 8.53 8.27 1fr6A1 ASN 346 HA -0.22 0.08 0.49 -0.75 4.76 4.36 1fr6A1 ASN 346 HB2 -0.09 -0.05 0.26 -0.04 2.88 2.95 1fr6A1 ASN 346 HB3 -0.10 0.15 0.07 -0.04 2.79 2.86 1fr6A1 ASN 346 HD21 -0.07 -0.06 0.03 -0.04 7.03 6.89 1fr6A1 ASN 346 HD22 -0.09 0.07 0.08 -0.04 7.74 7.76 1fr6A1 PRO 347 HA -0.08 0.09 0.43 -0.51 4.44 4.37 1fr6A1 PRO 347 HB2 -0.04 -0.01 -0.04 -0.04 2.28 2.14 1fr6A1 PRO 347 HB3 -0.06 0.43 0.18 -0.04 2.02 2.53 1fr6A1 PRO 347 HG2 -0.05 -0.01 0.02 -0.04 2.03 1.94 1fr6A1 PRO 347 HG3 -0.06 0.04 -0.22 -0.04 2.03 1.74 1fr6A1 PRO 347 HD2 -0.05 0.07 -0.02 -0.04 3.68 3.64 1fr6A1 PRO 347 HD3 -0.07 0.09 0.17 -0.04 3.65 3.80 1fr6A1 VAL 348 H -0.03 0.23 -0.76 -0.55 8.24 7.13 1fr6A1 VAL 348 HA 0.06 0.08 0.46 -0.75 4.13 3.97 1fr6A1 VAL 348 HB 0.18 0.32 0.12 -0.04 2.12 2.69 1fr6A1 VAL 348 HG13 0.21 0.00 -0.10 -0.04 0.97 1.04 1fr6A1 VAL 348 HG23 0.07 -0.03 -0.04 -0.04 0.95 0.91 1fr6A1 ARG 349 H -0.04 0.40 0.02 -0.55 8.46 8.28 1fr6A1 ARG 349 HA 0.24 0.04 0.27 -0.75 4.34 4.14 1fr6A1 ARG 349 HB2 -0.24 0.26 0.24 -0.04 1.90 2.12 1fr6A1 ARG 349 HB3 -0.07 -0.04 -0.15 -0.04 1.80 1.49 1fr6A1 ARG 349 HG2 0.05 -0.02 -0.11 -0.04 1.67 1.55 1fr6A1 ARG 349 HG3 -0.75 0.00 -0.03 -0.04 1.67 0.85 1fr6A1 ARG 349 HD2 -0.26 -0.02 0.09 -0.04 3.22 2.99 1fr6A1 ARG 349 HD3 -0.06 0.10 -0.08 -0.04 3.22 3.14 1fr6A1 VAL 350 H -0.18 0.60 -0.04 -0.55 8.24 8.07 1fr6A1 VAL 350 HA -0.23 0.05 0.34 -0.75 4.13 3.54 1fr6A1 VAL 350 HB -0.11 -0.00 0.01 -0.04 2.12 1.97 1fr6A1 VAL 350 HG13 0.08 0.04 -0.30 -0.04 0.97 0.74 1fr6A1 VAL 350 HG23 -0.45 0.05 -0.06 -0.04 0.95 0.45 1fr6A1 GLU 351 H 0.03 0.35 -0.52 -0.55 8.60 7.91 1fr6A1 GLU 351 HA 0.10 0.02 0.46 -0.75 4.29 4.13 1fr6A1 GLU 351 HB2 -0.01 0.03 0.12 -0.04 2.09 2.18 1fr6A1 GLU 351 HB3 0.04 0.16 0.18 -0.04 1.99 2.33 1fr6A1 GLU 351 HG2 0.07 -0.04 -0.07 -0.04 2.34 2.26 1fr6A1 GLU 351 HG3 0.00 -0.06 0.01 -0.04 2.34 2.25 1fr6A1 ALA 352 H 0.13 0.46 -0.30 -0.55 8.40 8.14 1fr6A1 ALA 352 HA 0.12 0.03 0.46 -0.75 4.34 4.20 1fr6A1 ALA 352 HB3 0.11 0.04 0.06 -0.04 1.41 1.58 1fr6A1 ALA 353 H 0.26 0.71 -0.08 -0.55 8.40 8.75 1fr6A1 ALA 353 HA 0.30 -0.02 0.28 -0.75 4.34 4.14 1fr6A1 ALA 353 HB3 0.63 0.03 -0.02 -0.04 1.41 2.00 1fr6A1 TRP 354 H 0.45 0.18 -0.85 -0.55 7.97 7.20 1fr6A1 TRP 354 HA 0.34 0.04 0.52 -0.75 4.62 4.76 1fr6A1 TRP 354 HB2 0.09 0.06 0.03 -0.04 3.23 3.37 1fr6A1 TRP 354 HB3 0.07 0.13 0.09 -0.04 3.23 3.48 1fr6A1 TRP 354 HD1 0.04 0.06 -0.24 -0.04 7.22 7.04 1fr6A1 TRP 354 HE1 0.00 0.00 -0.02 -0.04 10.20 10.15 1fr6A1 TRP 354 HE3 -0.43 0.05 -0.08 -0.04 7.59 7.10 1fr6A1 TRP 354 HZ2 -0.06 0.01 0.06 -0.04 7.44 7.40 1fr6A1 TRP 354 HZ3 -0.68 -0.00 -0.10 -0.04 7.13 6.31 1fr6A1 TRP 354 HH2 -0.15 0.14 0.04 -0.04 7.19 7.18 1fr6A1 ARG 355 H 0.29 0.47 -0.06 -0.55 8.46 8.62 1fr6A1 ARG 355 HA 0.16 0.01 0.34 -0.75 4.34 4.09 1fr6A1 ARG 355 HB2 0.12 0.06 0.21 -0.04 1.90 2.25 1fr6A1 ARG 355 HB3 0.07 -0.01 -0.05 -0.04 1.80 1.77 1fr6A1 ARG 355 HG2 0.10 -0.03 0.02 -0.04 1.67 1.72 1fr6A1 ARG 355 HG3 0.17 0.03 0.05 -0.04 1.67 1.88 1fr6A1 ARG 355 HD2 0.08 0.01 -0.02 -0.04 3.22 3.25 1fr6A1 ARG 355 HD3 0.05 -0.00 -0.01 -0.04 3.22 3.22 1fr6A1 ILE 356 H 0.09 0.42 -0.17 -0.55 8.25 8.05 1fr6A1 ILE 356 HA 0.00 0.01 0.24 -0.75 4.18 3.68 1fr6A1 ILE 356 HB 0.09 0.06 0.02 -0.04 1.89 2.01 1fr6A1 ILE 356 HG12 0.01 -0.03 -0.17 -0.04 1.49 1.25 1fr6A1 ILE 356 HG13 0.06 0.08 0.01 -0.04 1.21 1.32 1fr6A1 ILE 356 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 1fr6A1 ILE 356 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.78 1fr6A1 LEU 357 H 0.07 0.36 -0.20 -0.55 8.37 8.05 1fr6A1 LEU 357 HA 0.01 0.00 0.30 -0.75 4.35 3.91 1fr6A1 LEU 357 HB2 0.05 0.08 0.15 -0.04 1.64 1.88 1fr6A1 LEU 357 HB3 0.02 -0.05 -0.06 -0.04 1.64 1.50 1fr6A1 LEU 357 HG 0.16 0.34 0.08 -0.04 1.64 2.18 1fr6A1 LEU 357 HD13 -0.03 -0.03 -0.16 -0.04 0.93 0.66 1fr6A1 LEU 357 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.74 1fr6A1 GLU 358 H -0.32 0.70 -0.19 -0.55 8.60 8.24 1fr6A1 GLU 358 HA -0.31 -0.08 0.33 -0.75 4.29 3.48 1fr6A1 GLU 358 HB2 -0.87 -0.10 0.11 -0.04 2.09 1.20 1fr6A1 GLU 358 HB3 -0.23 0.24 0.17 -0.04 1.99 2.13 1fr6A1 GLU 358 HG2 -0.02 0.03 -0.19 -0.04 2.34 2.12 1fr6A1 GLU 358 HG3 -0.06 -0.05 0.02 -0.04 2.34 2.21 1fr6A1 LYS 359 H -0.07 0.48 -0.39 -0.55 8.42 7.89 1fr6A1 LYS 359 HA -0.02 -0.01 0.45 -0.75 4.32 3.98 1fr6A1 LYS 359 HB2 -0.03 0.30 0.20 -0.04 1.87 2.30 1fr6A1 LYS 359 HB3 -0.04 -0.12 0.02 -0.04 1.79 1.62 1fr6A1 LYS 359 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1fr6A1 LYS 359 HG3 -0.01 -0.06 -0.03 -0.04 1.46 1.32 1fr6A1 LYS 359 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.61 1fr6A1 LYS 359 HD3 -0.01 0.00 0.05 -0.04 1.68 1.68 1fr6A1 LYS 359 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1fr6A1 LYS 359 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1fr6A1 LEU 360 H -0.02 0.62 -0.18 -0.55 8.37 8.24 1fr6A1 LEU 360 HA -0.00 0.08 0.75 -0.75 4.35 4.42 1fr6A1 LEU 360 HB2 0.03 0.02 0.08 -0.04 1.64 1.73 1fr6A1 LEU 360 HB3 0.10 -0.10 0.14 -0.04 1.64 1.74 1fr6A1 LEU 360 HG -0.07 0.09 -0.22 -0.04 1.64 1.40 1fr6A1 LEU 360 HD13 -0.07 -0.05 -0.10 -0.04 0.93 0.68 1fr6A1 LEU 360 HD23 -0.33 0.02 -0.05 -0.04 0.89 0.48 1fr6A1 GLN 361 H 0.03 0.34 -0.25 -0.55 8.47 8.05 1fr6A1 GLN 361 HA 0.11 0.18 0.65 -0.75 4.36 4.54 1fr6A1 GLN 361 HB2 0.17 -0.03 0.03 -0.04 2.15 2.29 1fr6A1 GLN 361 HB3 0.12 0.04 -0.05 -0.04 2.02 2.10 1fr6A1 GLN 361 HG2 0.14 0.03 0.06 -0.04 2.40 2.58 1fr6A1 GLN 361 HG3 0.39 -0.06 0.02 -0.04 2.39 2.71 1fr6A1 GLN 361 HE21 -0.06 -0.07 0.05 -0.04 6.97 6.85 1fr6A1 GLN 361 HE22 0.03 -0.00 0.05 -0.04 7.69 7.73