============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 10 0.840 37.917 103.284 61.502 -99.200 -91.000 TRP 15 1.040 36.258 103.527 49.714 -99.200 -91.000 TRP6 15 1.020 34.323 104.868 49.897 -99.200 -91.000 HIS 28 0.900 27.373 92.363 36.857 -99.200 -91.000 TYR 37 0.840 19.869 100.491 38.438 -99.200 -91.000 TYR 54 0.840 14.766 103.138 70.147 -99.200 -91.000 TYR 58 0.840 1.592 104.198 64.884 -99.200 -91.000 TYR 63 0.840 4.474 104.243 74.077 -99.200 -91.000 TYR 64 0.840 11.599 105.945 73.006 -99.200 -91.000 TYR 69 0.840 12.124 120.050 65.170 -99.200 -91.000 PHE 85 1.000 0.390 103.577 46.080 -99.200 -91.000 TYR 89 0.840 -4.036 102.546 58.443 -99.200 -91.000 HIS 95 0.900 11.692 97.963 61.244 -99.200 -91.000 PHE 102 1.000 4.468 88.800 62.678 -99.200 -91.000 TYR 105 0.840 -0.313 86.296 56.855 -99.200 -91.000 HIS 122 0.900 0.776 76.642 40.273 -99.200 -91.000 HIS 125 0.900 7.114 87.253 49.709 -99.200 -91.000 HIS 128 0.900 1.751 86.690 48.879 -99.200 -91.000 PHE 134 1.000 5.262 85.948 58.598 -99.200 -91.000 TYR 139 0.840 -1.449 83.203 60.733 -99.200 -91.000 TYR 144 0.840 -4.850 82.087 44.985 -99.200 -91.000 HIS 151 0.900 -3.360 83.922 31.601 -99.200 -91.000 TYR 154 0.840 -9.743 85.861 38.693 -99.200 -91.000 HIS 164 0.900 -10.381 74.008 51.278 -99.200 -91.000 PHE 173 1.000 1.318 89.720 40.748 -99.200 -91.000 TYR 176 0.840 -0.845 85.982 37.279 -99.200 -91.000 TRP 182 1.040 -6.216 94.467 42.044 -99.200 -91.000 TRP6 182 1.020 -4.765 92.744 42.770 -99.200 -91.000 TYR 195 0.840 -11.006 90.738 58.033 -99.200 -91.000 PHE 197 1.000 -2.177 90.966 52.995 -99.200 -91.000 HIS 202 0.900 7.750 91.581 42.242 -99.200 -91.000 TYR 212 0.840 -1.314 94.931 37.704 -99.200 -91.000 HIS 218 0.900 -11.909 97.153 43.243 -99.200 -91.000 HIS 220 0.900 -12.316 93.257 53.324 -99.200 -91.000 HIS 227 0.900 12.145 96.761 48.784 -99.200 -91.000 TYR 248 0.840 -8.596 102.561 58.501 -99.200 -91.000 PHE 256 1.000 5.650 100.657 69.497 -99.200 -91.000 HIS 266 0.900 17.777 105.277 59.252 -99.200 -91.000 PHE 283 1.000 7.037 106.393 39.620 -99.200 -91.000 TYR 286 0.840 10.696 103.873 35.686 -99.200 -91.000 PHE 301 1.000 13.953 85.624 26.891 -99.200 -91.000 TYR 306 0.840 15.231 79.981 25.030 -99.200 -91.000 HIS 316 0.900 6.991 94.125 37.797 -99.200 -91.000 PHE 318 1.000 10.247 88.015 30.236 -99.200 -91.000 PHE 356 1.000 20.733 77.704 46.789 -99.200 -91.000 PHE 373 1.000 19.391 98.847 28.310 -99.200 -91.000 TRP 384 1.040 23.046 91.278 22.712 -99.200 -91.000 TRP6 384 1.020 23.410 93.328 23.835 -99.200 -91.000 TYR 412 0.840 21.279 103.558 26.716 -99.200 -91.000 TYR 415 0.840 22.626 105.666 41.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfoA1 LEU 2 HA -0.05 -0.09 0.22 -0.75 4.35 3.67 1dfoA1 LEU 2 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.60 1dfoA1 LEU 2 HB3 -0.04 0.01 -0.11 -0.04 1.64 1.46 1dfoA1 LEU 2 HG -0.04 -0.00 0.03 -0.04 1.64 1.59 1dfoA1 LEU 2 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.84 1dfoA1 LEU 2 HD23 -0.06 -0.00 0.01 -0.04 0.89 0.80 1dfoA1 LYS 3 H -0.05 0.14 0.11 -0.55 8.42 8.06 1dfoA1 LYS 3 HA -0.03 0.19 0.91 -0.75 4.32 4.64 1dfoA1 ARG 4 H -0.03 0.19 0.15 -0.55 8.46 8.21 1dfoA1 ARG 4 HA -0.04 0.11 0.36 -0.75 4.34 4.03 1dfoA1 ARG 4 HB2 -0.03 -0.04 0.12 -0.04 1.90 1.91 1dfoA1 ARG 4 HB3 -0.03 0.05 0.03 -0.04 1.80 1.81 1dfoA1 ARG 4 HG2 -0.03 0.00 0.07 -0.04 1.67 1.68 1dfoA1 ARG 4 HG3 -0.03 0.01 0.06 -0.04 1.67 1.67 1dfoA1 ARG 4 HD2 -0.03 0.01 0.03 -0.04 3.22 3.19 1dfoA1 ARG 4 HD3 -0.03 0.03 0.05 -0.04 3.22 3.23 1dfoA1 GLU 5 H -0.04 -0.00 -0.32 -0.55 8.60 7.69 1dfoA1 GLU 5 HA -0.05 0.12 0.37 -0.75 4.29 3.98 1dfoA1 GLU 5 HB2 -0.05 0.00 0.07 -0.04 2.09 2.07 1dfoA1 GLU 5 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.95 1dfoA1 GLU 5 HG2 -0.04 -0.10 -0.04 -0.04 2.34 2.12 1dfoA1 GLU 5 HG3 -0.05 0.04 -0.20 -0.04 2.34 2.09 1dfoA1 MET 6 H -0.06 0.41 -0.40 -0.55 8.47 7.87 1dfoA1 MET 6 HA -0.09 -0.04 0.42 -0.75 4.52 4.06 1dfoA1 MET 6 HB2 -0.09 0.07 0.07 -0.04 2.15 2.17 1dfoA1 MET 6 HB3 -0.14 -0.03 0.02 -0.04 2.03 1.83 1dfoA1 MET 6 HG2 -0.11 -0.03 0.05 -0.04 2.63 2.50 1dfoA1 MET 6 HG3 -0.07 0.03 0.12 -0.04 2.56 2.59 1dfoA1 MET 6 HE3 -0.18 0.00 0.01 -0.04 2.10 1.89 1dfoA1 ASN 7 H -0.10 0.19 0.25 -0.55 8.53 8.33 1dfoA1 ASN 7 HA -0.09 0.19 0.59 -0.75 4.76 4.70 1dfoA1 ASN 7 HB2 -0.22 -0.13 0.15 -0.04 2.88 2.64 1dfoA1 ASN 7 HB3 -0.12 0.27 -0.17 -0.04 2.79 2.73 1dfoA1 ASN 7 HD21 -0.12 -0.05 0.00 -0.04 7.03 6.82 1dfoA1 ASN 7 HD22 -0.10 0.44 0.01 -0.04 7.74 8.05 1dfoA1 ILE 8 H -0.13 0.22 0.15 -0.55 8.25 7.93 1dfoA1 ILE 8 HA 0.05 0.13 0.52 -0.75 4.18 4.14 1dfoA1 ILE 8 HB 0.19 0.02 0.11 -0.04 1.89 2.17 1dfoA1 ILE 8 HG12 0.11 0.03 -0.01 -0.04 1.49 1.58 1dfoA1 ILE 8 HG13 0.06 -0.01 0.06 -0.04 1.21 1.28 1dfoA1 ILE 8 HG23 0.25 0.01 -0.07 -0.04 0.93 1.08 1dfoA1 ILE 8 HD13 0.21 0.02 -0.01 -0.04 0.88 1.06 1dfoA1 ALA 9 H -0.86 0.13 -0.01 -0.55 8.40 7.11 1dfoA1 ALA 9 HA -0.80 0.06 0.27 -0.75 4.34 3.12 1dfoA1 ALA 9 HB3 -1.21 0.03 0.04 -0.04 1.41 0.23 1dfoA1 ASP 10 H -0.22 0.11 -0.21 -0.55 8.40 7.53 1dfoA1 ASP 10 HA -0.09 0.18 0.64 -0.75 4.63 4.61 1dfoA1 ASP 10 HB2 -0.04 0.03 0.09 -0.04 2.71 2.75 1dfoA1 ASP 10 HB3 -0.10 -0.01 0.03 -0.04 2.70 2.59 1dfoA1 TYR 11 H 0.03 0.13 -0.34 -0.55 8.29 7.55 1dfoA1 TYR 11 HA -0.04 0.20 0.90 -0.75 4.56 4.87 1dfoA1 TYR 11 HB2 -0.06 -0.02 0.05 -0.04 3.06 2.99 1dfoA1 TYR 11 HB3 -0.05 0.06 0.17 -0.04 2.98 3.11 1dfoA1 TYR 11 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.05 1dfoA1 TYR 11 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.79 1dfoA1 ASP 12 H 0.04 0.83 0.08 -0.55 8.40 8.81 1dfoA1 ASP 12 HA -0.13 0.18 0.89 -0.75 4.63 4.82 1dfoA1 ASP 12 HB2 0.10 0.07 -0.07 -0.04 2.71 2.77 1dfoA1 ASP 12 HB3 0.12 -0.04 0.23 -0.04 2.70 2.97 1dfoA1 ALA 13 H -0.02 0.28 -0.08 -0.55 8.40 8.03 1dfoA1 ALA 13 HA 0.13 0.13 0.36 -0.75 4.34 4.20 1dfoA1 ALA 13 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 1dfoA1 GLU 14 H 0.03 0.11 -0.19 -0.55 8.60 8.01 1dfoA1 GLU 14 HA 0.04 0.11 0.42 -0.75 4.29 4.11 1dfoA1 GLU 14 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 1dfoA1 GLU 14 HB3 0.02 0.06 -0.07 -0.04 1.99 1.95 1dfoA1 GLU 14 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1dfoA1 GLU 14 HG3 0.00 -0.02 0.03 -0.04 2.34 2.32 1dfoA1 LEU 15 H 0.07 0.14 -0.11 -0.55 8.37 7.93 1dfoA1 LEU 15 HA 0.05 0.07 0.45 -0.75 4.35 4.16 1dfoA1 LEU 15 HB2 0.07 0.00 0.11 -0.04 1.64 1.78 1dfoA1 LEU 15 HB3 0.13 0.10 0.15 -0.04 1.64 1.97 1dfoA1 LEU 15 HG 0.13 -0.01 -0.20 -0.04 1.64 1.52 1dfoA1 LEU 15 HD13 0.04 -0.00 0.04 -0.04 0.93 0.96 1dfoA1 LEU 15 HD23 0.09 0.01 -0.00 -0.04 0.89 0.95 1dfoA1 TRP 16 H 0.28 0.57 -0.13 -0.55 7.97 8.15 1dfoA1 TRP 16 HA 0.00 -0.00 0.35 -0.75 4.62 4.21 1dfoA1 TRP 16 HB2 0.01 -0.03 -0.17 -0.04 3.23 2.99 1dfoA1 TRP 16 HB3 0.00 0.14 0.04 -0.04 3.23 3.37 1dfoA1 TRP 16 HD1 -0.00 0.08 -0.11 -0.04 7.22 7.14 1dfoA1 TRP 16 HE1 -0.00 0.05 -0.02 -0.04 10.20 10.19 1dfoA1 TRP 16 HE3 0.00 -0.01 -0.02 -0.04 7.59 7.53 1dfoA1 TRP 16 HZ2 -0.01 0.06 0.00 -0.04 7.44 7.46 1dfoA1 TRP 16 HZ3 -0.01 0.04 0.02 -0.04 7.13 7.14 1dfoA1 TRP 16 HH2 -0.01 0.07 0.01 -0.04 7.19 7.21 1dfoA1 GLN 17 H 0.14 0.58 -0.20 -0.55 8.47 8.44 1dfoA1 GLN 17 HA -0.08 0.02 0.48 -0.75 4.36 4.03 1dfoA1 GLN 17 HB2 0.07 0.04 0.13 -0.04 2.15 2.36 1dfoA1 GLN 17 HB3 0.03 0.09 0.17 -0.04 2.02 2.27 1dfoA1 GLN 17 HG2 -0.02 -0.01 -0.15 -0.04 2.40 2.18 1dfoA1 GLN 17 HG3 0.00 -0.02 0.05 -0.04 2.39 2.38 1dfoA1 GLN 17 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 1dfoA1 GLN 17 HE22 0.02 -0.00 -0.00 -0.04 7.69 7.66 1dfoA1 ALA 18 H -0.02 0.44 -0.14 -0.55 8.40 8.14 1dfoA1 ALA 18 HA -0.05 0.04 0.48 -0.75 4.34 4.05 1dfoA1 ALA 18 HB3 -0.02 0.03 0.13 -0.04 1.41 1.50 1dfoA1 MET 19 H -0.13 0.57 -0.07 -0.55 8.47 8.29 1dfoA1 MET 19 HA -0.14 0.03 0.46 -0.75 4.52 4.11 1dfoA1 MET 19 HB2 -0.36 0.07 0.17 -0.04 2.15 1.99 1dfoA1 MET 19 HB3 -0.30 -0.02 0.01 -0.04 2.03 1.67 1dfoA1 MET 19 HG2 -0.06 -0.02 0.03 -0.04 2.63 2.54 1dfoA1 MET 19 HG3 -0.04 0.10 0.05 -0.04 2.56 2.64 1dfoA1 MET 19 HE3 0.03 0.00 -0.02 -0.04 2.10 2.07 1dfoA1 GLU 20 H -0.49 0.62 -0.08 -0.55 8.60 8.10 1dfoA1 GLU 20 HA -0.39 0.02 0.45 -0.75 4.29 3.61 1dfoA1 GLU 20 HB2 -0.34 0.11 0.18 -0.04 2.09 2.00 1dfoA1 GLU 20 HB3 -0.23 -0.02 0.02 -0.04 1.99 1.71 1dfoA1 GLU 20 HG2 -1.60 0.09 0.09 -0.04 2.34 0.88 1dfoA1 GLU 20 HG3 -0.44 -0.04 0.02 -0.04 2.34 1.83 1dfoA1 GLN 21 H -0.16 0.46 -0.26 -0.55 8.47 7.96 1dfoA1 GLN 21 HA -0.09 0.03 0.49 -0.75 4.36 4.05 1dfoA1 GLN 21 HB2 -0.07 0.11 0.15 -0.04 2.15 2.29 1dfoA1 GLN 21 HB3 -0.06 -0.04 0.07 -0.04 2.02 1.95 1dfoA1 GLN 21 HG2 -0.06 -0.07 0.04 -0.04 2.40 2.28 1dfoA1 GLN 21 HG3 -0.08 0.50 0.19 -0.04 2.39 2.96 1dfoA1 GLN 21 HE21 -0.02 -0.06 -0.06 -0.04 6.97 6.79 1dfoA1 GLN 21 HE22 -0.04 0.06 -0.28 -0.04 7.69 7.39 1dfoA1 GLU 22 H -0.12 0.44 -0.20 -0.55 8.60 8.18 1dfoA1 GLU 22 HA -0.08 0.03 0.48 -0.75 4.29 3.97 1dfoA1 GLU 22 HB2 -0.07 0.01 0.12 -0.04 2.09 2.11 1dfoA1 GLU 22 HB3 -0.09 0.15 0.19 -0.04 1.99 2.20 1dfoA1 GLU 22 HG2 -0.04 -0.04 -0.00 -0.04 2.34 2.22 1dfoA1 GLU 22 HG3 -0.04 0.02 -0.19 -0.04 2.34 2.09 1dfoA1 LYS 23 H -0.13 0.43 -0.20 -0.55 8.42 7.96 1dfoA1 LYS 23 HA -0.06 0.02 0.42 -0.75 4.32 3.94 1dfoA1 LYS 23 HB2 -0.17 0.02 0.14 -0.04 1.87 1.83 1dfoA1 LYS 23 HB3 -0.15 0.21 0.21 -0.04 1.79 2.02 1dfoA1 LYS 23 HG2 -0.07 0.02 -0.11 -0.04 1.46 1.27 1dfoA1 LYS 23 HG3 -0.10 -0.03 0.04 -0.04 1.46 1.33 1dfoA1 LYS 23 HD2 -0.18 -0.04 -0.00 -0.04 1.69 1.42 1dfoA1 LYS 23 HD3 -0.15 0.00 0.02 -0.04 1.68 1.51 1dfoA1 LYS 23 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.91 1dfoA1 LYS 23 HE3 -0.09 -0.01 -0.02 -0.04 2.99 2.83 1dfoA1 VAL 24 H -0.09 0.40 -0.18 -0.55 8.24 7.83 1dfoA1 VAL 24 HA -0.03 0.08 0.52 -0.75 4.13 3.95 1dfoA1 VAL 24 HB -0.06 0.08 0.17 -0.04 2.12 2.27 1dfoA1 VAL 24 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 1dfoA1 VAL 24 HG23 -0.05 0.04 0.05 -0.04 0.95 0.95 1dfoA1 ARG 25 H -0.09 0.57 -0.10 -0.55 8.46 8.28 1dfoA1 ARG 25 HA -0.20 0.01 0.39 -0.75 4.34 3.79 1dfoA1 ARG 25 HB2 -0.17 0.06 0.15 -0.04 1.90 1.90 1dfoA1 ARG 25 HB3 -0.14 0.08 0.17 -0.04 1.80 1.87 1dfoA1 ARG 25 HG2 -0.67 0.00 -0.11 -0.04 1.67 0.85 1dfoA1 ARG 25 HG3 -0.73 -0.02 0.01 -0.04 1.67 0.89 1dfoA1 ARG 25 HD2 -0.17 -0.04 -0.04 -0.04 3.22 2.94 1dfoA1 ARG 25 HD3 -0.13 -0.01 -0.01 -0.04 3.22 3.03 1dfoA1 GLN 26 H -0.03 0.47 -0.31 -0.55 8.47 8.05 1dfoA1 GLN 26 HA 0.08 0.01 0.42 -0.75 4.36 4.11 1dfoA1 GLN 26 HB2 0.05 0.12 0.12 -0.04 2.15 2.40 1dfoA1 GLN 26 HB3 0.10 -0.03 0.07 -0.04 2.02 2.11 1dfoA1 GLN 26 HG2 0.16 -0.05 0.04 -0.04 2.40 2.51 1dfoA1 GLN 26 HG3 0.04 0.08 0.05 -0.04 2.39 2.52 1dfoA1 GLN 26 HE21 0.05 -0.07 -0.03 -0.04 6.97 6.88 1dfoA1 GLN 26 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 1dfoA1 GLU 27 H -0.00 0.27 -0.50 -0.55 8.60 7.82 1dfoA1 GLU 27 HA -0.01 0.08 0.79 -0.75 4.29 4.40 1dfoA1 GLU 27 HB2 0.01 0.11 0.22 -0.04 2.09 2.39 1dfoA1 GLU 27 HB3 0.02 -0.00 0.03 -0.04 1.99 2.00 1dfoA1 GLU 27 HG2 0.02 0.12 0.09 -0.04 2.34 2.52 1dfoA1 GLU 27 HG3 0.01 -0.05 0.08 -0.04 2.34 2.35 1dfoA1 GLU 28 H 0.03 0.43 0.11 -0.55 8.60 8.62 1dfoA1 GLU 28 HA 0.10 0.15 0.59 -0.75 4.29 4.37 1dfoA1 GLU 28 HB2 0.11 -0.03 0.04 -0.04 2.09 2.17 1dfoA1 GLU 28 HB3 0.12 -0.06 0.12 -0.04 1.99 2.13 1dfoA1 GLU 28 HG2 0.05 0.01 -0.05 -0.04 2.34 2.31 1dfoA1 GLU 28 HG3 0.02 0.19 0.05 -0.04 2.34 2.57 1dfoA1 HIS 29 H 0.17 0.31 -0.30 -0.55 8.41 8.05 1dfoA1 HIS 29 HA 0.05 0.30 1.07 -0.75 4.63 5.30 1dfoA1 HIS 29 HB2 0.05 0.11 0.01 -0.04 3.26 3.39 1dfoA1 HIS 29 HB3 0.05 -0.10 -0.21 -0.04 3.20 2.90 1dfoA1 HIS 29 HD2 0.03 0.04 -0.49 -0.04 6.97 6.51 1dfoA1 HIS 29 HE1 0.01 -0.05 -0.04 -0.04 7.75 7.62 1dfoA1 ILE 30 H 0.07 0.66 0.31 -0.55 8.25 8.74 1dfoA1 ILE 30 HA 0.04 0.15 0.63 -0.75 4.18 4.25 1dfoA1 ILE 30 HB 0.08 -0.05 0.25 -0.04 1.89 2.13 1dfoA1 ILE 30 HG12 0.16 0.12 -0.01 -0.04 1.49 1.72 1dfoA1 ILE 30 HG13 0.27 -0.06 0.01 -0.04 1.21 1.38 1dfoA1 ILE 30 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.66 1dfoA1 ILE 30 HD13 0.20 0.01 -0.05 -0.04 0.88 1.00 1dfoA1 GLU 31 H 0.06 0.27 0.07 -0.55 8.60 8.45 1dfoA1 GLU 31 HA 0.04 0.12 0.80 -0.75 4.29 4.49 1dfoA1 GLU 31 HB2 -0.03 0.02 0.10 -0.04 2.09 2.13 1dfoA1 GLU 31 HB3 -0.05 -0.12 -0.02 -0.04 1.99 1.76 1dfoA1 GLU 31 HG2 0.16 0.17 -0.13 -0.04 2.34 2.50 1dfoA1 GLU 31 HG3 0.09 0.02 -0.02 -0.04 2.34 2.38 1dfoA1 LEU 32 H -0.02 0.91 0.34 -0.55 8.37 9.05 1dfoA1 LEU 32 HA -0.06 0.31 0.91 -0.75 4.35 4.75 1dfoA1 LEU 32 HB2 -0.04 0.08 -0.02 -0.04 1.64 1.62 1dfoA1 LEU 32 HB3 -0.09 -0.17 0.23 -0.04 1.64 1.57 1dfoA1 LEU 32 HG -0.01 0.01 -0.50 -0.04 1.64 1.10 1dfoA1 LEU 32 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.76 1dfoA1 LEU 32 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.78 1dfoA1 ILE 33 H -0.04 0.14 -0.04 -0.55 8.25 7.76 1dfoA1 ILE 33 HA -0.04 0.06 0.55 -0.75 4.18 4.00 1dfoA1 ILE 33 HB -0.02 0.03 0.09 -0.04 1.89 1.95 1dfoA1 ILE 33 HG12 -0.01 -0.02 -0.30 -0.04 1.49 1.12 1dfoA1 ILE 33 HG13 -0.01 0.09 -0.18 -0.04 1.21 1.07 1dfoA1 ILE 33 HG23 0.01 -0.06 -0.14 -0.04 0.93 0.71 1dfoA1 ILE 33 HD13 0.01 0.03 -0.09 -0.04 0.88 0.79 1dfoA1 ALA 34 H -0.03 0.21 0.10 -0.55 8.40 8.12 1dfoA1 ALA 34 HA 0.05 0.06 0.25 -0.75 4.34 3.95 1dfoA1 ALA 34 HB3 0.05 0.01 -0.07 -0.04 1.41 1.36 1dfoA1 SER 35 H 0.07 0.01 -0.40 -0.55 8.46 7.59 1dfoA1 SER 35 HA -0.16 0.13 0.70 -0.75 4.49 4.41 1dfoA1 SER 35 HB2 -0.06 -0.05 0.09 -0.04 3.95 3.89 1dfoA1 SER 35 HB3 0.03 -0.04 0.01 -0.04 3.93 3.89 1dfoA1 GLU 36 H -0.02 0.52 -0.26 -0.55 8.60 8.29 1dfoA1 GLU 36 HA -0.01 0.21 0.95 -0.75 4.29 4.68 1dfoA1 GLU 36 HB2 -0.07 0.03 0.02 -0.04 2.09 2.03 1dfoA1 GLU 36 HB3 -0.10 0.09 0.09 -0.04 1.99 2.03 1dfoA1 GLU 36 HG2 0.01 0.03 -0.07 -0.04 2.34 2.27 1dfoA1 GLU 36 HG3 0.00 -0.16 -0.17 -0.04 2.34 1.97 1dfoA1 ASN 37 H -0.11 0.28 0.21 -0.55 8.53 8.37 1dfoA1 ASN 37 HA -0.29 0.06 0.39 -0.75 4.76 4.16 1dfoA1 ASN 37 HB2 -0.03 0.10 -0.44 -0.04 2.88 2.46 1dfoA1 ASN 37 HB3 -0.00 0.00 -0.16 -0.04 2.79 2.59 1dfoA1 ASN 37 HD21 0.22 0.02 -0.05 -0.04 7.03 7.17 1dfoA1 ASN 37 HD22 0.06 0.21 -0.07 -0.04 7.74 7.90 1dfoA1 TYR 38 H -0.01 0.27 0.03 -0.55 8.29 8.03 1dfoA1 TYR 38 HA 0.08 0.09 0.88 -0.75 4.56 4.86 1dfoA1 TYR 38 HB2 -0.11 0.03 0.15 -0.04 3.06 3.09 1dfoA1 TYR 38 HB3 -0.16 0.05 0.02 -0.04 2.98 2.85 1dfoA1 TYR 38 HD2 -0.01 0.01 0.01 -0.04 7.15 7.12 1dfoA1 TYR 38 HE2 -0.02 0.05 -0.02 -0.04 6.85 6.81 1dfoA1 THR 39 H 0.19 0.06 0.01 -0.55 8.28 7.99 1dfoA1 THR 39 HA 0.10 0.33 0.53 -0.75 4.39 4.60 1dfoA1 THR 39 HB 0.09 0.08 -0.10 -0.04 4.32 4.35 1dfoA1 THR 39 HG23 0.09 -0.02 -0.17 -0.04 1.22 1.08 1dfoA1 SER 40 H 0.08 0.15 0.22 -0.55 8.46 8.36 1dfoA1 SER 40 HA 0.16 0.29 0.51 -0.75 4.49 4.70 1dfoA1 SER 40 HB2 0.06 0.07 0.19 -0.04 3.95 4.23 1dfoA1 SER 40 HB3 0.05 0.16 0.19 -0.04 3.93 4.29 1dfoA1 PRO 41 HA 0.00 0.08 0.43 -0.51 4.44 4.44 1dfoA1 PRO 41 HB2 0.04 0.02 0.04 -0.04 2.28 2.33 1dfoA1 PRO 41 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 1dfoA1 PRO 41 HG2 0.12 0.08 0.10 -0.04 2.03 2.29 1dfoA1 PRO 41 HG3 0.13 0.09 0.09 -0.04 2.03 2.30 1dfoA1 PRO 41 HD2 0.10 0.09 0.24 -0.04 3.68 4.06 1dfoA1 PRO 41 HD3 0.24 0.29 0.24 -0.04 3.65 4.38 1dfoA1 ARG 42 H 0.04 0.15 -0.35 -0.55 8.46 7.75 1dfoA1 ARG 42 HA 0.01 0.09 0.41 -0.75 4.34 4.10 1dfoA1 ARG 42 HB2 0.02 0.01 0.00 -0.04 1.90 1.89 1dfoA1 ARG 42 HB3 0.01 0.02 -0.00 -0.04 1.80 1.79 1dfoA1 ARG 42 HG2 0.02 0.00 0.00 -0.04 1.67 1.65 1dfoA1 ARG 42 HG3 0.02 0.02 0.04 -0.04 1.67 1.71 1dfoA1 ARG 42 HD2 0.00 0.04 0.00 -0.04 3.22 3.22 1dfoA1 ARG 42 HD3 0.00 -0.01 0.00 -0.04 3.22 3.17 1dfoA1 VAL 43 H 0.03 0.25 -0.21 -0.55 8.24 7.76 1dfoA1 VAL 43 HA 0.01 0.05 0.47 -0.75 4.13 3.91 1dfoA1 VAL 43 HB 0.04 0.18 0.05 -0.04 2.12 2.35 1dfoA1 VAL 43 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 1dfoA1 VAL 43 HG23 0.02 0.03 0.08 -0.04 0.95 1.04 1dfoA1 MET 44 H 0.02 0.40 -0.21 -0.55 8.47 8.13 1dfoA1 MET 44 HA 0.01 0.02 0.38 -0.75 4.52 4.17 1dfoA1 MET 44 HB2 -0.02 0.08 0.08 -0.04 2.15 2.24 1dfoA1 MET 44 HB3 -0.03 -0.02 -0.01 -0.04 2.03 1.93 1dfoA1 MET 44 HG2 -0.00 -0.05 -0.06 -0.04 2.63 2.48 1dfoA1 MET 44 HG3 0.02 0.14 -0.12 -0.04 2.56 2.56 1dfoA1 MET 44 HE3 -0.31 0.03 -0.17 -0.04 2.10 1.60 1dfoA1 GLN 45 H 0.01 0.50 -0.31 -0.55 8.47 8.12 1dfoA1 GLN 45 HA 0.00 0.03 0.35 -0.75 4.36 3.98 1dfoA1 GLN 45 HB2 0.00 0.11 0.13 -0.04 2.15 2.35 1dfoA1 GLN 45 HB3 0.01 0.11 0.13 -0.04 2.02 2.23 1dfoA1 GLN 45 HG2 0.00 -0.04 -0.14 -0.04 2.40 2.18 1dfoA1 GLN 45 HG3 0.00 -0.02 0.01 -0.04 2.39 2.35 1dfoA1 GLN 45 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1dfoA1 GLN 45 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.57 1dfoA1 ALA 46 H 0.01 0.43 -0.25 -0.55 8.40 8.05 1dfoA1 ALA 46 HA 0.02 -0.03 0.42 -0.75 4.34 3.99 1dfoA1 ALA 46 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1dfoA1 GLN 47 H 0.02 0.49 -0.16 -0.55 8.47 8.28 1dfoA1 GLN 47 HA 0.10 -0.06 0.27 -0.75 4.36 3.92 1dfoA1 GLN 47 HB2 0.02 0.10 0.11 -0.04 2.15 2.34 1dfoA1 GLN 47 HB3 0.05 -0.06 0.04 -0.04 2.02 2.01 1dfoA1 GLN 47 HG2 -0.06 -0.09 -0.07 -0.04 2.40 2.14 1dfoA1 GLN 47 HG3 -0.01 0.18 0.06 -0.04 2.39 2.58 1dfoA1 GLN 47 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1dfoA1 GLN 47 HE22 0.00 0.07 -0.04 -0.04 7.69 7.69 1dfoA1 GLY 48 H 0.03 0.36 -0.56 -0.55 8.43 7.72 1dfoA1 GLY 48 HA2 0.02 0.10 0.76 -0.51 4.01 4.39 1dfoA1 GLY 48 HA3 0.01 -0.01 0.32 -0.51 4.01 3.83 1dfoA1 SER 49 H 0.03 0.34 -0.36 -0.55 8.46 7.93 1dfoA1 SER 49 HA -0.01 0.18 0.66 -0.75 4.49 4.56 1dfoA1 SER 49 HB2 -0.00 -0.16 0.19 -0.04 3.95 3.93 1dfoA1 SER 49 HB3 0.01 0.18 0.16 -0.04 3.93 4.24 1dfoA1 GLN 50 H -0.02 0.18 0.16 -0.55 8.47 8.24 1dfoA1 GLN 50 HA -0.07 0.19 0.51 -0.75 4.36 4.24 1dfoA1 GLN 50 HB2 -0.03 -0.00 0.06 -0.04 2.15 2.14 1dfoA1 GLN 50 HB3 -0.04 0.00 0.15 -0.04 2.02 2.10 1dfoA1 GLN 50 HG2 -0.04 0.06 0.02 -0.04 2.40 2.41 1dfoA1 GLN 50 HG3 -0.03 0.00 0.08 -0.04 2.39 2.40 1dfoA1 GLN 50 HE21 -0.02 0.02 0.01 -0.04 6.97 6.93 1dfoA1 GLN 50 HE22 -0.03 -0.04 0.03 -0.04 7.69 7.61 1dfoA1 LEU 51 H -0.01 0.16 -0.41 -0.55 8.37 7.55 1dfoA1 LEU 51 HA -0.01 0.08 0.41 -0.75 4.35 4.08 1dfoA1 LEU 51 HB2 0.07 0.05 -0.14 -0.04 1.64 1.58 1dfoA1 LEU 51 HB3 0.04 -0.05 -0.12 -0.04 1.64 1.46 1dfoA1 LEU 51 HG 0.02 0.03 -0.00 -0.04 1.64 1.65 1dfoA1 LEU 51 HD13 0.03 0.02 -0.06 -0.04 0.93 0.88 1dfoA1 LEU 51 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1dfoA1 THR 52 H -0.17 0.30 -0.53 -0.55 8.28 7.33 1dfoA1 THR 52 HA -0.38 -0.05 0.42 -0.75 4.39 3.63 1dfoA1 THR 52 HB -0.82 0.08 0.08 -0.04 4.32 3.62 1dfoA1 THR 52 HG23 -0.19 0.01 -0.10 -0.04 1.22 0.90 1dfoA1 ASN 53 H -0.10 0.41 -0.38 -0.55 8.53 7.91 1dfoA1 ASN 53 HA -0.09 0.12 0.51 -0.75 4.76 4.54 1dfoA1 ASN 53 HB2 -0.05 0.10 0.08 -0.04 2.88 2.97 1dfoA1 ASN 53 HB3 -0.04 -0.04 0.09 -0.04 2.79 2.76 1dfoA1 ASN 53 HD21 -0.05 -0.01 0.02 -0.04 7.03 6.95 1dfoA1 ASN 53 HD22 -0.04 0.01 0.06 -0.04 7.74 7.73 1dfoA1 LYS 54 H -0.08 0.28 -0.33 -0.55 8.42 7.74 1dfoA1 LYS 54 HA -0.05 0.17 0.89 -0.75 4.32 4.57 1dfoA1 LYS 54 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.83 1dfoA1 LYS 54 HB3 -0.05 -0.05 -0.11 -0.04 1.79 1.55 1dfoA1 LYS 54 HG2 0.00 0.00 -0.03 -0.04 1.46 1.39 1dfoA1 LYS 54 HG3 0.01 -0.10 -0.02 -0.04 1.46 1.31 1dfoA1 LYS 54 HD2 -0.02 -0.02 -0.23 -0.04 1.69 1.38 1dfoA1 LYS 54 HD3 -0.04 -0.13 0.10 -0.04 1.68 1.58 1dfoA1 LYS 54 HE2 0.02 -0.07 0.03 -0.04 2.99 2.94 1dfoA1 LYS 54 HE3 0.03 0.09 -0.14 -0.04 2.99 2.93 1dfoA1 TYR 55 H -0.07 0.20 0.18 -0.55 8.29 8.05 1dfoA1 TYR 55 HA -0.26 0.13 0.70 -0.75 4.56 4.37 1dfoA1 TYR 55 HB2 -0.44 0.04 0.16 -0.04 3.06 2.78 1dfoA1 TYR 55 HB3 -1.44 -0.04 0.02 -0.04 2.98 1.48 1dfoA1 TYR 55 HD2 -0.28 -0.04 0.02 -0.04 7.15 6.81 1dfoA1 TYR 55 HE2 -0.04 -0.04 0.04 -0.04 6.85 6.77 1dfoA1 ALA 56 H -0.14 0.20 0.03 -0.55 8.40 7.95 1dfoA1 ALA 56 HA 0.05 0.14 0.69 -0.75 4.34 4.47 1dfoA1 ALA 56 HB3 -0.04 0.00 -0.11 -0.04 1.41 1.22 1dfoA1 GLU 57 H 0.25 0.07 -0.05 -0.55 8.60 8.32 1dfoA1 GLU 57 HA -0.49 0.16 0.47 -0.75 4.29 3.67 1dfoA1 GLU 57 HB2 0.22 -0.07 0.02 -0.04 2.09 2.22 1dfoA1 GLU 57 HB3 -0.98 0.10 -0.01 -0.04 1.99 1.07 1dfoA1 GLU 57 HG2 -0.10 0.06 -0.20 -0.04 2.34 2.06 1dfoA1 GLU 57 HG3 0.40 -0.10 -0.00 -0.04 2.34 2.60 1dfoA1 GLY 58 H -0.90 0.16 0.18 -0.55 8.43 7.32 1dfoA1 GLY 58 HA2 0.21 0.06 0.30 -0.51 4.01 4.07 1dfoA1 GLY 58 HA3 0.18 0.23 0.89 -0.51 4.01 4.80 1dfoA1 TYR 59 H 0.17 0.43 0.09 -0.55 8.29 8.44 1dfoA1 TYR 59 HA 0.03 0.20 0.82 -0.75 4.56 4.86 1dfoA1 TYR 59 HB2 0.07 0.01 0.00 -0.04 3.06 3.11 1dfoA1 TYR 59 HB3 0.04 0.03 0.07 -0.04 2.98 3.08 1dfoA1 TYR 59 HD2 0.09 -0.02 -0.03 -0.04 7.15 7.15 1dfoA1 TYR 59 HE2 0.13 0.03 -0.01 -0.04 6.85 6.96 1dfoA1 PRO 60 HA 0.03 -0.08 0.41 -0.51 4.44 4.30 1dfoA1 PRO 60 HB2 0.04 0.06 0.01 -0.04 2.28 2.34 1dfoA1 PRO 60 HB3 0.03 0.04 0.15 -0.04 2.02 2.20 1dfoA1 PRO 60 HG2 0.09 0.06 0.08 -0.04 2.03 2.22 1dfoA1 PRO 60 HG3 0.06 0.04 0.03 -0.04 2.03 2.12 1dfoA1 PRO 60 HD2 0.28 0.12 0.20 -0.04 3.68 4.23 1dfoA1 PRO 60 HD3 0.08 0.12 0.12 -0.04 3.65 3.93 1dfoA1 GLY 61 H 0.02 0.07 0.14 -0.55 8.43 8.11 1dfoA1 GLY 61 HA2 0.00 -0.05 0.36 -0.51 4.01 3.82 1dfoA1 GLY 61 HA3 0.02 0.17 0.58 -0.51 4.01 4.27 1dfoA1 LYS 62 H 0.06 0.67 -0.43 -0.55 8.42 8.16 1dfoA1 LYS 62 HA -0.02 0.15 0.79 -0.75 4.32 4.49 1dfoA1 LYS 62 HB2 0.13 -0.07 0.11 -0.04 1.87 2.00 1dfoA1 LYS 62 HB3 0.04 0.00 0.12 -0.04 1.79 1.91 1dfoA1 LYS 62 HG2 0.02 0.04 -0.13 -0.04 1.46 1.35 1dfoA1 LYS 62 HG3 0.05 -0.06 -0.61 -0.04 1.46 0.79 1dfoA1 LYS 62 HD2 0.10 -0.02 -0.08 -0.04 1.69 1.66 1dfoA1 LYS 62 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.65 1dfoA1 LYS 62 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.91 1dfoA1 LYS 62 HE3 0.04 0.04 -0.07 -0.04 2.99 2.96 1dfoA1 ARG 63 H -0.01 0.04 -0.08 -0.55 8.46 7.85 1dfoA1 ARG 63 HA 0.07 0.30 0.78 -0.75 4.34 4.74 1dfoA1 ARG 63 HB2 0.03 0.04 0.02 -0.04 1.90 1.95 1dfoA1 ARG 63 HB3 0.12 -0.10 0.09 -0.04 1.80 1.88 1dfoA1 ARG 63 HG2 0.02 -0.15 -0.14 -0.04 1.67 1.37 1dfoA1 ARG 63 HG3 0.03 -0.09 -0.09 -0.04 1.67 1.48 1dfoA1 ARG 63 HD2 0.03 0.05 -0.40 -0.04 3.22 2.85 1dfoA1 ARG 63 HD3 0.01 0.07 -0.64 -0.04 3.22 2.62 1dfoA1 TYR 64 H 0.27 0.40 0.16 -0.55 8.29 8.58 1dfoA1 TYR 64 HA -0.08 0.21 0.82 -0.75 4.56 4.75 1dfoA1 TYR 64 HB2 -0.06 -0.04 0.00 -0.04 3.06 2.92 1dfoA1 TYR 64 HB3 -0.36 -0.02 0.11 -0.04 2.98 2.66 1dfoA1 TYR 64 HD2 0.03 0.01 -0.18 -0.04 7.15 6.97 1dfoA1 TYR 64 HE2 0.15 0.00 -0.06 -0.04 6.85 6.91 1dfoA1 TYR 65 H 0.19 0.14 -0.03 -0.55 8.29 8.03 1dfoA1 TYR 65 HA 0.03 0.17 0.80 -0.75 4.56 4.81 1dfoA1 TYR 65 HB2 0.05 0.07 0.00 -0.04 3.06 3.14 1dfoA1 TYR 65 HB3 0.04 0.03 0.12 -0.04 2.98 3.13 1dfoA1 TYR 65 HD2 0.04 -0.05 -0.06 -0.04 7.15 7.04 1dfoA1 TYR 65 HE2 -0.11 -0.02 -0.02 -0.04 6.85 6.65 1dfoA1 GLY 66 H 0.12 0.14 0.12 -0.55 8.43 8.27 1dfoA1 GLY 66 HA2 0.03 0.10 0.64 -0.51 4.01 4.27 1dfoA1 GLY 66 HA3 0.04 0.06 0.34 -0.51 4.01 3.93 1dfoA1 GLY 67 H 0.00 0.12 0.17 -0.55 8.43 8.17 1dfoA1 GLY 67 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 1dfoA1 GLY 67 HA3 0.03 0.18 0.47 -0.51 4.01 4.17 1dfoA1 CYS 68 H -0.02 0.14 -0.11 -0.55 8.50 7.97 1dfoA1 CYS 68 HA -0.01 0.21 0.82 -0.75 4.58 4.84 1dfoA1 CYS 68 HB2 0.00 0.04 -0.01 -0.04 2.97 2.96 1dfoA1 CYS 68 HB3 -0.00 -0.07 0.08 -0.04 2.97 2.94 1dfoA1 GLU 69 H -0.19 0.13 -0.23 -0.55 8.60 7.77 1dfoA1 GLU 69 HA -0.17 0.11 0.36 -0.75 4.29 3.84 1dfoA1 GLU 69 HB2 -0.96 0.01 0.04 -0.04 2.09 1.13 1dfoA1 GLU 69 HB3 -0.42 0.08 0.04 -0.04 1.99 1.65 1dfoA1 GLU 69 HG2 -0.21 0.09 0.03 -0.04 2.34 2.21 1dfoA1 GLU 69 HG3 -0.16 0.03 0.04 -0.04 2.34 2.22 1dfoA1 TYR 70 H -0.27 0.13 -0.19 -0.55 8.29 7.41 1dfoA1 TYR 70 HA 0.00 0.20 0.73 -0.75 4.56 4.74 1dfoA1 TYR 70 HB2 -0.00 0.04 0.03 -0.04 3.06 3.08 1dfoA1 TYR 70 HB3 -0.00 0.05 0.03 -0.04 2.98 3.02 1dfoA1 TYR 70 HD2 0.00 0.05 -0.03 -0.04 7.15 7.12 1dfoA1 TYR 70 HE2 0.00 0.04 -0.03 -0.04 6.85 6.82 1dfoA1 VAL 71 H 0.05 0.14 -0.11 -0.55 8.24 7.77 1dfoA1 VAL 71 HA 0.05 0.09 0.47 -0.75 4.13 3.99 1dfoA1 VAL 71 HB 0.01 0.03 0.03 -0.04 2.12 2.14 1dfoA1 VAL 71 HG13 0.03 0.01 0.00 -0.04 0.97 0.98 1dfoA1 VAL 71 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 1dfoA1 ASP 72 H -0.00 0.32 -0.46 -0.55 8.40 7.71 1dfoA1 ASP 72 HA 0.01 0.04 0.38 -0.75 4.63 4.31 1dfoA1 ASP 72 HB2 -0.03 0.19 0.10 -0.04 2.71 2.92 1dfoA1 ASP 72 HB3 -0.00 -0.00 -0.06 -0.04 2.70 2.60 1dfoA1 ILE 73 H 0.03 0.23 -0.30 -0.55 8.25 7.67 1dfoA1 ILE 73 HA 0.02 0.06 0.42 -0.75 4.18 3.93 1dfoA1 ILE 73 HB 0.08 0.15 0.17 -0.04 1.89 2.25 1dfoA1 ILE 73 HG12 0.04 -0.01 0.05 -0.04 1.49 1.52 1dfoA1 ILE 73 HG13 0.03 0.15 0.16 -0.04 1.21 1.52 1dfoA1 ILE 73 HG23 0.04 -0.00 -0.09 -0.04 0.93 0.84 1dfoA1 ILE 73 HD13 0.14 -0.02 0.03 -0.04 0.88 0.99 1dfoA1 VAL 74 H 0.04 0.33 -0.23 -0.55 8.24 7.83 1dfoA1 VAL 74 HA 0.02 0.05 0.37 -0.75 4.13 3.81 1dfoA1 VAL 74 HB 0.02 0.11 0.16 -0.04 2.12 2.37 1dfoA1 VAL 74 HG13 0.01 0.00 -0.16 -0.04 0.97 0.79 1dfoA1 VAL 74 HG23 0.04 0.05 0.05 -0.04 0.95 1.04 1dfoA1 GLU 75 H 0.01 0.58 -0.12 -0.55 8.60 8.52 1dfoA1 GLU 75 HA 0.00 0.03 0.40 -0.75 4.29 3.97 1dfoA1 GLU 75 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 1dfoA1 GLU 75 HB3 0.01 0.07 0.12 -0.04 1.99 2.15 1dfoA1 GLU 75 HG2 0.03 0.00 -0.15 -0.04 2.34 2.18 1dfoA1 GLU 75 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 1dfoA1 GLN 76 H 0.01 0.56 -0.19 -0.55 8.47 8.31 1dfoA1 GLN 76 HA 0.01 0.00 0.43 -0.75 4.36 4.04 1dfoA1 GLN 76 HB2 0.01 0.09 0.15 -0.04 2.15 2.36 1dfoA1 GLN 76 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 1dfoA1 GLN 76 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 1dfoA1 GLN 76 HG3 0.00 -0.03 -0.06 -0.04 2.39 2.26 1dfoA1 GLN 76 HE21 -0.01 0.03 0.01 -0.04 6.97 6.96 1dfoA1 GLN 76 HE22 -0.01 -0.04 0.04 -0.04 7.69 7.64 1dfoA1 LEU 77 H 0.01 0.55 -0.21 -0.55 8.37 8.17 1dfoA1 LEU 77 HA -0.00 0.00 0.41 -0.75 4.35 4.01 1dfoA1 LEU 77 HB2 0.00 0.18 0.20 -0.04 1.64 1.98 1dfoA1 LEU 77 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.53 1dfoA1 LEU 77 HG 0.01 0.13 0.04 -0.04 1.64 1.78 1dfoA1 LEU 77 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 1dfoA1 LEU 77 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1dfoA1 ALA 78 H -0.00 0.43 -0.17 -0.55 8.40 8.12 1dfoA1 ALA 78 HA -0.01 0.03 0.37 -0.75 4.34 3.97 1dfoA1 ALA 78 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1dfoA1 ILE 79 H -0.01 0.57 -0.13 -0.55 8.25 8.13 1dfoA1 ILE 79 HA -0.05 -0.03 0.31 -0.75 4.18 3.66 1dfoA1 ILE 79 HB -0.02 0.08 0.19 -0.04 1.89 2.09 1dfoA1 ILE 79 HG12 -0.08 -0.04 -0.04 -0.04 1.49 1.29 1dfoA1 ILE 79 HG13 -0.02 0.10 0.05 -0.04 1.21 1.30 1dfoA1 ILE 79 HG23 -0.09 -0.01 -0.14 -0.04 0.93 0.65 1dfoA1 ILE 79 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.82 1dfoA1 ASP 80 H -0.02 0.73 -0.03 -0.55 8.40 8.53 1dfoA1 ASP 80 HA -0.02 0.02 0.41 -0.75 4.63 4.29 1dfoA1 ASP 80 HB2 -0.01 0.08 0.14 -0.04 2.71 2.88 1dfoA1 ASP 80 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.61 1dfoA1 ARG 81 H -0.02 0.58 -0.16 -0.55 8.46 8.31 1dfoA1 ARG 81 HA -0.03 0.03 0.44 -0.75 4.34 4.02 1dfoA1 ARG 81 HB2 -0.03 0.04 0.02 -0.04 1.90 1.89 1dfoA1 ARG 81 HB3 -0.05 -0.00 -0.03 -0.04 1.80 1.68 1dfoA1 ARG 81 HG2 -0.02 -0.16 0.03 -0.04 1.67 1.48 1dfoA1 ARG 81 HG3 -0.02 0.41 0.08 -0.04 1.67 2.10 1dfoA1 ARG 81 HD2 -0.03 -0.00 -0.04 -0.04 3.22 3.10 1dfoA1 ARG 81 HD3 -0.02 -0.07 -0.02 -0.04 3.22 3.07 1dfoA1 ALA 82 H -0.01 0.47 -0.28 -0.55 8.40 8.04 1dfoA1 ALA 82 HA 0.09 0.03 0.38 -0.75 4.34 4.09 1dfoA1 ALA 82 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 1dfoA1 LYS 83 H -0.01 0.46 -0.24 -0.55 8.42 8.09 1dfoA1 LYS 83 HA 0.04 -0.08 0.35 -0.75 4.32 3.88 1dfoA1 LYS 83 HB2 -0.01 0.09 0.13 -0.04 1.87 2.04 1dfoA1 LYS 83 HB3 -0.00 0.22 0.03 -0.04 1.79 2.00 1dfoA1 LYS 83 HG2 -0.06 -0.11 -0.34 -0.04 1.46 0.90 1dfoA1 LYS 83 HG3 -0.06 0.31 -0.05 -0.04 1.46 1.61 1dfoA1 LYS 83 HD2 -0.02 0.01 -0.32 -0.04 1.69 1.32 1dfoA1 LYS 83 HD3 -0.10 -0.12 -0.42 -0.04 1.68 1.00 1dfoA1 LYS 83 HE2 -0.04 -0.04 -0.17 -0.04 2.99 2.70 1dfoA1 LYS 83 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.93 1dfoA1 GLU 84 H -0.01 0.49 -0.11 -0.55 8.60 8.42 1dfoA1 GLU 84 HA -0.01 0.03 0.44 -0.75 4.29 4.00 1dfoA1 GLU 84 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 1dfoA1 GLU 84 HB3 -0.04 0.05 0.11 -0.04 1.99 2.08 1dfoA1 GLU 84 HG2 -0.04 0.06 -0.18 -0.04 2.34 2.15 1dfoA1 GLU 84 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 1dfoA1 LEU 85 H -0.09 0.49 -0.22 -0.55 8.37 8.01 1dfoA1 LEU 85 HA -0.19 0.08 0.43 -0.75 4.35 3.91 1dfoA1 LEU 85 HB2 -0.23 0.06 0.11 -0.04 1.64 1.53 1dfoA1 LEU 85 HB3 -0.41 -0.00 0.11 -0.04 1.64 1.29 1dfoA1 LEU 85 HG -1.07 -0.05 -0.14 -0.04 1.64 0.34 1dfoA1 LEU 85 HD13 -0.24 0.02 0.00 -0.04 0.93 0.67 1dfoA1 LEU 85 HD23 -0.38 -0.01 -0.03 -0.04 0.89 0.43 1dfoA1 PHE 86 H 0.03 0.31 -0.26 -0.55 8.34 7.86 1dfoA1 PHE 86 HA 0.01 0.24 0.87 -0.75 4.62 5.00 1dfoA1 PHE 86 HB2 -0.02 0.07 -0.00 -0.04 3.15 3.16 1dfoA1 PHE 86 HB3 -0.01 -0.13 0.02 -0.04 3.06 2.90 1dfoA1 PHE 86 HD2 -0.00 0.10 -0.05 -0.04 7.28 7.29 1dfoA1 PHE 86 HE2 0.01 0.01 -0.06 -0.04 7.38 7.29 1dfoA1 PHE 86 HZ 0.00 -0.07 -0.13 -0.04 7.32 7.09 1dfoA1 GLY 87 H 0.05 0.36 -0.15 -0.55 8.43 8.14 1dfoA1 GLY 87 HA2 0.03 0.04 0.31 -0.51 4.01 3.87 1dfoA1 GLY 87 HA3 0.05 0.01 0.45 -0.51 4.01 4.00 1dfoA1 ALA 88 H 0.07 0.37 0.12 -0.55 8.40 8.40 1dfoA1 ALA 88 HA 0.04 0.14 0.79 -0.75 4.34 4.56 1dfoA1 ALA 88 HB3 0.03 0.02 0.04 -0.04 1.41 1.47 1dfoA1 ASP 89 H 0.06 0.32 0.41 -0.55 8.40 8.64 1dfoA1 ASP 89 HA 0.03 0.22 0.90 -0.75 4.63 5.03 1dfoA1 ASP 89 HB2 0.10 -0.00 0.17 -0.04 2.71 2.93 1dfoA1 ASP 89 HB3 0.07 0.04 0.04 -0.04 2.70 2.81 1dfoA1 TYR 90 H -0.01 0.30 0.12 -0.55 8.29 8.15 1dfoA1 TYR 90 HA -0.25 0.16 0.75 -0.75 4.56 4.47 1dfoA1 TYR 90 HB2 -1.31 0.04 -0.16 -0.04 3.06 1.59 1dfoA1 TYR 90 HB3 -0.65 -0.04 -0.03 -0.04 2.98 2.21 1dfoA1 TYR 90 HD2 -0.37 -0.03 -0.24 -0.04 7.15 6.47 1dfoA1 TYR 90 HE2 -0.15 -0.00 -0.18 -0.04 6.85 6.48 1dfoA1 ALA 91 H -0.90 0.28 0.13 -0.55 8.40 7.36 1dfoA1 ALA 91 HA -0.41 0.40 0.82 -0.75 4.34 4.39 1dfoA1 ALA 91 HB3 -0.16 0.01 -0.09 -0.04 1.41 1.13 1dfoA1 ASN 92 H -0.23 0.61 0.30 -0.55 8.53 8.66 1dfoA1 ASN 92 HA -0.12 0.15 0.90 -0.75 4.76 4.94 1dfoA1 ASN 92 HB2 -0.06 0.06 -0.07 -0.04 2.88 2.77 1dfoA1 ASN 92 HB3 0.01 -0.07 0.17 -0.04 2.79 2.85 1dfoA1 ASN 92 HD21 0.38 0.07 0.02 -0.04 7.03 7.46 1dfoA1 ASN 92 HD22 0.16 0.03 -0.07 -0.04 7.74 7.81 1dfoA1 VAL 93 H -0.00 0.20 0.08 -0.55 8.24 7.96 1dfoA1 VAL 93 HA -0.01 0.25 0.91 -0.75 4.13 4.51 1dfoA1 VAL 93 HB -0.01 0.03 0.11 -0.04 2.12 2.21 1dfoA1 VAL 93 HG13 -0.03 -0.01 -0.30 -0.04 0.97 0.59 1dfoA1 VAL 93 HG23 -0.00 0.00 -0.06 -0.04 0.95 0.85 1dfoA1 GLN 94 H 0.03 0.01 -0.18 -0.55 8.47 7.79 1dfoA1 GLN 94 HA -0.03 0.15 0.61 -0.75 4.36 4.33 1dfoA1 GLN 94 HB2 0.03 0.02 -0.00 -0.04 2.15 2.16 1dfoA1 GLN 94 HB3 -0.08 0.01 -0.04 -0.04 2.02 1.86 1dfoA1 GLN 94 HG2 -0.07 -0.03 -0.05 -0.04 2.40 2.21 1dfoA1 GLN 94 HG3 0.01 -0.10 -0.02 -0.04 2.39 2.24 1dfoA1 GLN 94 HE21 -0.75 0.59 0.19 -0.04 6.97 6.95 1dfoA1 GLN 94 HE22 -0.18 -0.15 0.06 -0.04 7.69 7.38 1dfoA1 PRO 95 HA -0.12 0.03 0.31 -0.51 4.44 4.15 1dfoA1 PRO 95 HB2 0.03 -0.10 -0.21 -0.04 2.28 1.96 1dfoA1 PRO 95 HB3 0.04 -0.06 -0.14 -0.04 2.02 1.82 1dfoA1 PRO 95 HG2 0.04 0.02 -0.18 -0.04 2.03 1.86 1dfoA1 PRO 95 HG3 0.04 0.10 -0.10 -0.04 2.03 2.03 1dfoA1 PRO 95 HD2 0.01 0.27 -0.37 -0.04 3.68 3.55 1dfoA1 PRO 95 HD3 0.03 -0.06 -0.15 -0.04 3.65 3.43 1dfoA1 HIS 96 H -0.19 0.14 0.16 -0.55 8.41 7.98 1dfoA1 HIS 96 HA -0.02 0.19 0.48 -0.75 4.63 4.53 1dfoA1 HIS 96 HB2 0.01 -0.10 0.06 -0.04 3.26 3.20 1dfoA1 HIS 96 HB3 -0.01 0.02 0.10 -0.04 3.20 3.26 1dfoA1 HIS 96 HD2 -0.00 0.00 0.03 -0.04 6.97 6.96 1dfoA1 HIS 96 HE1 -0.04 0.11 0.09 -0.04 7.75 7.86 1dfoA1 SER 97 H 0.09 0.12 -0.23 -0.55 8.46 7.90 1dfoA1 SER 97 HA 0.10 0.16 0.29 -0.75 4.49 4.29 1dfoA1 SER 97 HB2 0.10 -0.08 0.10 -0.04 3.95 4.03 1dfoA1 SER 97 HB3 0.07 0.30 -0.29 -0.04 3.93 3.98 1dfoA1 GLY 98 H 0.14 0.24 0.06 -0.55 8.43 8.32 1dfoA1 GLY 98 HA2 0.08 0.17 0.40 -0.51 4.01 4.15 1dfoA1 GLY 98 HA3 0.05 0.07 0.27 -0.51 4.01 3.89 1dfoA1 SER 99 H 0.15 0.12 -0.12 -0.55 8.46 8.06 1dfoA1 SER 99 HA 0.31 0.08 0.37 -0.75 4.49 4.49 1dfoA1 SER 99 HB2 0.18 0.03 -0.00 -0.04 3.95 4.11 1dfoA1 SER 99 HB3 0.33 0.08 -0.03 -0.04 3.93 4.26 1dfoA1 GLN 100 H 0.14 0.01 -0.35 -0.55 8.47 7.72 1dfoA1 GLN 100 HA 0.10 0.18 0.43 -0.75 4.36 4.32 1dfoA1 GLN 100 HB2 0.09 -0.21 0.05 -0.04 2.15 2.05 1dfoA1 GLN 100 HB3 0.04 0.07 -0.06 -0.04 2.02 2.03 1dfoA1 GLN 100 HG2 0.11 0.02 0.01 -0.04 2.40 2.50 1dfoA1 GLN 100 HG3 -0.01 0.19 0.00 -0.04 2.39 2.54 1dfoA1 GLN 100 HE21 -0.05 -0.01 -0.12 -0.04 6.97 6.75 1dfoA1 GLN 100 HE22 -0.20 0.13 -0.07 -0.04 7.69 7.51 1dfoA1 ALA 101 H 0.13 0.33 -0.31 -0.55 8.40 8.01 1dfoA1 ALA 101 HA 0.09 0.10 0.36 -0.75 4.34 4.14 1dfoA1 ALA 101 HB3 0.09 0.03 0.08 -0.04 1.41 1.57 1dfoA1 ASN 102 H 0.26 0.43 -0.21 -0.55 8.53 8.47 1dfoA1 ASN 102 HA 0.26 0.05 0.35 -0.75 4.76 4.66 1dfoA1 ASN 102 HB2 0.50 0.03 0.10 -0.04 2.88 3.47 1dfoA1 ASN 102 HB3 0.69 0.05 -0.05 -0.04 2.79 3.43 1dfoA1 ASN 102 HD21 0.26 -0.09 -0.13 -0.04 7.03 7.03 1dfoA1 ASN 102 HD22 0.40 -0.07 -0.12 -0.04 7.74 7.90 1dfoA1 PHE 103 H 0.42 0.43 -0.24 -0.55 8.34 8.39 1dfoA1 PHE 103 HA 0.15 -0.01 0.32 -0.75 4.62 4.33 1dfoA1 PHE 103 HB2 -0.47 -0.05 0.09 -0.04 3.15 2.67 1dfoA1 PHE 103 HB3 -0.10 0.09 0.10 -0.04 3.06 3.11 1dfoA1 PHE 103 HD2 -1.06 -0.03 -0.13 -0.04 7.28 6.02 1dfoA1 PHE 103 HE2 -0.20 0.06 -0.08 -0.04 7.38 7.12 1dfoA1 PHE 103 HZ -0.11 0.06 -0.04 -0.04 7.32 7.19 1dfoA1 ALA 104 H 0.17 0.37 -0.43 -0.55 8.40 7.95 1dfoA1 ALA 104 HA -0.03 0.12 0.26 -0.75 4.34 3.93 1dfoA1 ALA 104 HB3 0.06 0.04 -0.05 -0.04 1.41 1.42 1dfoA1 VAL 105 H -0.07 0.31 -0.25 -0.55 8.24 7.69 1dfoA1 VAL 105 HA -0.26 0.04 0.34 -0.75 4.13 3.49 1dfoA1 VAL 105 HB -0.64 0.08 0.08 -0.04 2.12 1.60 1dfoA1 VAL 105 HG13 -1.11 -0.01 -0.22 -0.04 0.97 -0.41 1dfoA1 VAL 105 HG23 -0.34 0.03 -0.07 -0.04 0.95 0.53 1dfoA1 TYR 106 H 0.03 0.51 -0.15 -0.55 8.29 8.14 1dfoA1 TYR 106 HA -0.29 -0.00 0.28 -0.75 4.56 3.78 1dfoA1 TYR 106 HB2 -0.10 0.08 0.08 -0.04 3.06 3.08 1dfoA1 TYR 106 HB3 -0.18 0.03 -0.17 -0.04 2.98 2.61 1dfoA1 TYR 106 HD2 -0.42 0.20 -0.16 -0.04 7.15 6.73 1dfoA1 TYR 106 HE2 0.13 -0.02 -0.13 -0.04 6.85 6.79 1dfoA1 THR 107 H -0.24 0.53 -0.18 -0.55 8.28 7.85 1dfoA1 THR 107 HA -0.04 0.10 0.35 -0.75 4.39 4.04 1dfoA1 THR 107 HB -0.16 -0.01 0.03 -0.04 4.32 4.14 1dfoA1 THR 107 HG23 -0.68 -0.01 -0.02 -0.04 1.22 0.46 1dfoA1 ALA 108 H -0.15 0.28 -0.49 -0.55 8.40 7.49 1dfoA1 ALA 108 HA -0.09 0.08 0.56 -0.75 4.34 4.15 1dfoA1 ALA 108 HB3 -0.13 -0.04 -0.06 -0.04 1.41 1.14 1dfoA1 LEU 109 H -0.21 0.41 -0.06 -0.55 8.37 7.97 1dfoA1 LEU 109 HA -0.19 0.15 0.84 -0.75 4.35 4.39 1dfoA1 LEU 109 HB2 -0.36 0.03 -0.00 -0.04 1.64 1.26 1dfoA1 LEU 109 HB3 -0.61 -0.04 0.03 -0.04 1.64 0.98 1dfoA1 LEU 109 HG -0.39 0.05 -0.05 -0.04 1.64 1.21 1dfoA1 LEU 109 HD13 -0.70 -0.03 -0.10 -0.04 0.93 0.05 1dfoA1 LEU 109 HD23 -0.62 0.01 -0.14 -0.04 0.89 0.10 1dfoA1 LEU 110 H -0.09 0.59 0.04 -0.55 8.37 8.37 1dfoA1 LEU 110 HA 0.03 0.20 1.02 -0.75 4.35 4.85 1dfoA1 LEU 110 HB2 -0.10 0.05 -0.11 -0.04 1.64 1.43 1dfoA1 LEU 110 HB3 0.04 -0.06 0.04 -0.04 1.64 1.61 1dfoA1 LEU 110 HG -0.20 -0.05 -0.19 -0.04 1.64 1.16 1dfoA1 LEU 110 HD13 -0.32 -0.03 -0.18 -0.04 0.93 0.36 1dfoA1 LEU 110 HD23 0.01 0.05 -0.24 -0.04 0.89 0.66 1dfoA1 GLU 111 H 0.12 0.14 0.15 -0.55 8.60 8.46 1dfoA1 GLU 111 HA 0.09 0.21 0.78 -0.75 4.29 4.61 1dfoA1 GLU 111 HB2 0.07 -0.07 0.07 -0.04 2.09 2.13 1dfoA1 GLU 111 HB3 0.06 0.09 0.01 -0.04 1.99 2.11 1dfoA1 GLU 111 HG2 0.04 0.00 -0.19 -0.04 2.34 2.15 1dfoA1 GLU 111 HG3 0.03 -0.04 -0.03 -0.04 2.34 2.27 1dfoA1 PRO 112 HA -0.18 0.08 0.44 -0.51 4.44 4.27 1dfoA1 PRO 112 HB2 -0.02 -0.02 0.10 -0.04 2.28 2.29 1dfoA1 PRO 112 HB3 -0.12 0.05 0.13 -0.04 2.02 2.04 1dfoA1 PRO 112 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 1dfoA1 PRO 112 HG3 -0.04 0.03 0.06 -0.04 2.03 2.05 1dfoA1 PRO 112 HD2 0.03 0.07 0.19 -0.04 3.68 3.93 1dfoA1 PRO 112 HD3 0.06 0.19 0.20 -0.04 3.65 4.06 1dfoA1 GLY 113 H -0.03 0.51 0.43 -0.55 8.43 8.80 1dfoA1 GLY 113 HA2 0.04 -0.02 0.35 -0.51 4.01 3.88 1dfoA1 GLY 113 HA3 0.05 0.12 0.72 -0.51 4.01 4.38 1dfoA1 ASP 114 H 0.24 0.54 -0.07 -0.55 8.40 8.57 1dfoA1 ASP 114 HA 0.10 0.06 0.47 -0.75 4.63 4.50 1dfoA1 ASP 114 HB2 0.17 -0.02 0.09 -0.04 2.71 2.90 1dfoA1 ASP 114 HB3 0.09 0.01 0.10 -0.04 2.70 2.85 1dfoA1 THR 115 H 0.08 0.13 0.27 -0.55 8.28 8.21 1dfoA1 THR 115 HA 0.09 0.35 0.87 -0.75 4.39 4.95 1dfoA1 THR 115 HB 0.07 -0.01 0.18 -0.04 4.32 4.51 1dfoA1 THR 115 HG23 0.05 0.01 -0.13 -0.04 1.22 1.11 1dfoA1 VAL 116 H 0.08 0.77 0.38 -0.55 8.24 8.93 1dfoA1 VAL 116 HA 0.06 0.20 1.02 -0.75 4.13 4.65 1dfoA1 VAL 116 HB 0.14 -0.03 -0.13 -0.04 2.12 2.06 1dfoA1 VAL 116 HG13 0.08 -0.02 -0.31 -0.04 0.97 0.68 1dfoA1 VAL 116 HG23 0.03 0.02 -0.36 -0.04 0.95 0.60 1dfoA1 LEU 117 H 0.08 0.63 0.34 -0.55 8.37 8.87 1dfoA1 LEU 117 HA 0.09 0.40 1.02 -0.75 4.35 5.10 1dfoA1 LEU 117 HB2 0.08 0.04 0.01 -0.04 1.64 1.74 1dfoA1 LEU 117 HB3 0.11 -0.07 0.26 -0.04 1.64 1.90 1dfoA1 LEU 117 HG 0.25 -0.09 -0.16 -0.04 1.64 1.59 1dfoA1 LEU 117 HD13 0.14 0.07 -0.13 -0.04 0.93 0.97 1dfoA1 LEU 117 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1dfoA1 GLY 118 H 0.05 0.53 0.25 -0.55 8.43 8.71 1dfoA1 GLY 118 HA2 0.04 0.14 0.97 -0.51 4.01 4.65 1dfoA1 GLY 118 HA3 -0.00 0.17 0.26 -0.51 4.01 3.93 1dfoA1 MET 119 H -0.34 0.13 0.14 -0.55 8.47 7.85 1dfoA1 MET 119 HA -1.15 0.21 0.63 -0.75 4.52 3.46 1dfoA1 MET 119 HB2 -0.57 0.04 0.10 -0.04 2.15 1.68 1dfoA1 MET 119 HB3 -0.12 -0.09 0.11 -0.04 2.03 1.90 1dfoA1 MET 119 HG2 -0.11 -0.04 -0.32 -0.04 2.63 2.13 1dfoA1 MET 119 HG3 -0.30 0.09 -0.02 -0.04 2.56 2.30 1dfoA1 MET 119 HE3 -0.27 0.02 -0.18 -0.04 2.10 1.63 1dfoA1 ASN 120 H -0.32 0.49 0.31 -0.55 8.53 8.47 1dfoA1 ASN 120 HA -0.10 0.12 0.34 -0.75 4.76 4.36 1dfoA1 ASN 120 HB2 -0.18 0.11 0.05 -0.04 2.88 2.82 1dfoA1 ASN 120 HB3 -0.27 -0.02 0.04 -0.04 2.79 2.50 1dfoA1 ASN 120 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 1dfoA1 ASN 120 HD22 -0.08 0.14 -0.01 -0.04 7.74 7.75 1dfoA1 LEU 121 H -0.04 0.18 0.04 -0.55 8.37 8.01 1dfoA1 LEU 121 HA -0.00 0.25 0.23 -0.75 4.35 4.08 1dfoA1 LEU 121 HB2 -0.05 0.01 -0.03 -0.04 1.64 1.54 1dfoA1 LEU 121 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.59 1dfoA1 LEU 121 HG -0.03 0.19 -0.06 -0.04 1.64 1.70 1dfoA1 LEU 121 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.65 1dfoA1 LEU 121 HD23 -0.01 0.00 -0.21 -0.04 0.89 0.63 1dfoA1 ALA 122 H 0.03 0.12 -0.10 -0.55 8.40 7.90 1dfoA1 ALA 122 HA 0.03 0.07 0.20 -0.75 4.34 3.89 1dfoA1 ALA 122 HB3 0.10 0.04 0.01 -0.04 1.41 1.52 1dfoA1 HIS 123 H 0.19 0.09 -0.56 -0.55 8.41 7.58 1dfoA1 HIS 123 HA -0.02 0.13 0.53 -0.75 4.63 4.52 1dfoA1 HIS 123 HB2 -0.06 0.10 0.05 -0.04 3.26 3.32 1dfoA1 HIS 123 HB3 -0.05 -0.04 0.13 -0.04 3.20 3.20 1dfoA1 HIS 123 HD2 -0.02 -0.12 -0.15 -0.04 6.97 6.63 1dfoA1 HIS 123 HE1 -0.00 0.17 0.05 -0.04 7.75 7.92 1dfoA1 GLY 124 H 0.06 0.57 -0.45 -0.55 8.43 8.06 1dfoA1 GLY 124 HA2 0.06 0.04 0.17 -0.51 4.01 3.76 1dfoA1 GLY 124 HA3 0.08 0.17 0.72 -0.51 4.01 4.47 1dfoA1 GLY 125 H 0.04 0.51 -0.12 -0.55 8.43 8.32 1dfoA1 GLY 125 HA2 0.21 0.02 0.47 -0.51 4.01 4.20 1dfoA1 GLY 125 HA3 0.07 0.40 -0.02 -0.51 4.01 3.95 1dfoA1 HIS 126 H -0.02 0.15 0.02 -0.55 8.41 8.02 1dfoA1 HIS 126 HA -0.12 0.22 0.64 -0.75 4.63 4.62 1dfoA1 HIS 126 HB2 -0.30 0.07 -0.10 -0.04 3.26 2.89 1dfoA1 HIS 126 HB3 -1.27 0.02 -0.08 -0.04 3.20 1.83 1dfoA1 HIS 126 HD2 -0.02 0.13 0.02 -0.04 6.97 7.05 1dfoA1 HIS 126 HE1 0.02 0.04 -0.05 -0.04 7.75 7.73 1dfoA1 LEU 127 H -1.09 0.21 0.10 -0.55 8.37 7.04 1dfoA1 LEU 127 HA -0.26 0.08 0.35 -0.75 4.35 3.76 1dfoA1 LEU 127 HB2 -0.72 -0.04 0.10 -0.04 1.64 0.94 1dfoA1 LEU 127 HB3 -0.27 0.03 -0.05 -0.04 1.64 1.30 1dfoA1 LEU 127 HG -0.24 0.02 0.05 -0.04 1.64 1.43 1dfoA1 LEU 127 HD13 -0.09 0.03 -0.01 -0.04 0.93 0.82 1dfoA1 LEU 127 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.73 1dfoA1 THR 128 H -0.37 0.08 -0.27 -0.55 8.28 7.17 1dfoA1 THR 128 HA -0.30 0.05 0.42 -0.75 4.39 3.81 1dfoA1 THR 128 HB 0.23 0.10 0.07 -0.04 4.32 4.69 1dfoA1 THR 128 HG23 0.17 -0.02 -0.01 -0.04 1.22 1.31 1dfoA1 HIS 129 H -0.03 0.52 -0.81 -0.55 8.41 7.55 1dfoA1 HIS 129 HA 0.18 0.22 0.65 -0.75 4.63 4.92 1dfoA1 HIS 129 HB2 0.01 0.20 -0.00 -0.04 3.26 3.43 1dfoA1 HIS 129 HB3 0.00 -0.01 0.09 -0.04 3.20 3.24 1dfoA1 HIS 129 HD2 0.19 0.15 -0.53 -0.04 6.97 6.73 1dfoA1 HIS 129 HE1 -0.02 -0.02 -0.32 -0.04 7.75 7.35 1dfoA1 GLY 130 H 0.01 0.06 -0.40 -0.55 8.43 7.55 1dfoA1 GLY 130 HA2 0.05 0.09 -0.08 -0.51 4.01 3.57 1dfoA1 GLY 130 HA3 0.04 0.25 0.73 -0.51 4.01 4.52 1dfoA1 SER 131 H -0.07 0.25 0.08 -0.55 8.46 8.17 1dfoA1 SER 131 HA -0.05 0.11 0.39 -0.75 4.49 4.19 1dfoA1 SER 131 HB2 -0.10 -0.03 0.12 -0.04 3.95 3.91 1dfoA1 SER 131 HB3 -0.12 0.03 0.19 -0.04 3.93 3.98 1dfoA1 PRO 132 HA -0.02 0.19 0.41 -0.51 4.44 4.50 1dfoA1 PRO 132 HB2 -0.01 0.05 0.04 -0.04 2.28 2.32 1dfoA1 PRO 132 HB3 -0.01 0.13 0.13 -0.04 2.02 2.22 1dfoA1 PRO 132 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.98 1dfoA1 PRO 132 HG3 -0.02 0.06 0.07 -0.04 2.03 2.11 1dfoA1 PRO 132 HD2 -0.03 -0.05 0.24 -0.04 3.68 3.80 1dfoA1 PRO 132 HD3 -0.02 0.24 0.21 -0.04 3.65 4.03 1dfoA1 VAL 133 H -0.04 -0.02 -0.35 -0.55 8.24 7.27 1dfoA1 VAL 133 HA -0.02 0.26 0.72 -0.75 4.13 4.34 1dfoA1 VAL 133 HB -0.02 0.03 0.11 -0.04 2.12 2.20 1dfoA1 VAL 133 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.86 1dfoA1 VAL 133 HG23 -0.04 -0.03 -0.14 -0.04 0.95 0.70 1dfoA1 ASN 134 H -0.07 0.36 -0.36 -0.55 8.53 7.91 1dfoA1 ASN 134 HA -0.04 0.19 0.75 -0.75 4.76 4.91 1dfoA1 ASN 134 HB2 -0.15 -0.05 -0.11 -0.04 2.88 2.52 1dfoA1 ASN 134 HB3 -0.21 0.16 0.03 -0.04 2.79 2.73 1dfoA1 ASN 134 HD21 -0.11 0.01 -0.04 -0.04 7.03 6.86 1dfoA1 ASN 134 HD22 -0.07 0.10 -0.02 -0.04 7.74 7.71 1dfoA1 PHE 135 H 0.04 0.14 0.08 -0.55 8.34 8.04 1dfoA1 PHE 135 HA -0.00 0.15 0.33 -0.75 4.62 4.34 1dfoA1 PHE 135 HB2 0.11 0.10 0.03 -0.04 3.15 3.35 1dfoA1 PHE 135 HB3 0.03 0.03 0.09 -0.04 3.06 3.16 1dfoA1 PHE 135 HD2 0.05 0.04 -0.22 -0.04 7.28 7.12 1dfoA1 PHE 135 HE2 -0.09 0.01 -0.09 -0.04 7.38 7.17 1dfoA1 PHE 135 HZ 0.25 -0.01 -0.08 -0.04 7.32 7.43 1dfoA1 SER 136 H -0.94 -0.04 -0.34 -0.55 8.46 6.59 1dfoA1 SER 136 HA -0.12 0.12 0.26 -0.75 4.49 4.00 1dfoA1 SER 136 HB2 -0.14 0.12 -0.21 -0.04 3.95 3.68 1dfoA1 SER 136 HB3 -0.71 0.02 -0.02 -0.04 3.93 3.17 1dfoA1 GLY 137 H -0.11 0.19 -0.31 -0.55 8.43 7.65 1dfoA1 GLY 137 HA2 0.03 0.11 0.34 -0.51 4.01 3.98 1dfoA1 GLY 137 HA3 -0.02 0.06 -0.12 -0.51 4.01 3.43 1dfoA1 LYS 138 H -0.02 0.17 -0.37 -0.55 8.42 7.65 1dfoA1 LYS 138 HA -0.01 0.13 0.61 -0.75 4.32 4.30 1dfoA1 LYS 138 HB2 0.03 -0.05 0.05 -0.04 1.87 1.85 1dfoA1 LYS 138 HB3 -0.00 -0.03 -0.04 -0.04 1.79 1.67 1dfoA1 LYS 138 HG2 -0.00 0.04 -0.03 -0.04 1.46 1.42 1dfoA1 LYS 138 HG3 -0.00 0.11 -0.18 -0.04 1.46 1.34 1dfoA1 LYS 138 HD2 0.03 -0.10 -0.23 -0.04 1.69 1.35 1dfoA1 LYS 138 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 1dfoA1 LYS 138 HE2 0.01 -0.06 -0.08 -0.04 2.99 2.82 1dfoA1 LYS 138 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 1dfoA1 LEU 139 H -0.07 0.46 -0.04 -0.55 8.37 8.18 1dfoA1 LEU 139 HA -0.20 0.14 0.69 -0.75 4.35 4.23 1dfoA1 LEU 139 HB2 -0.59 0.05 0.01 -0.04 1.64 1.06 1dfoA1 LEU 139 HB3 -0.69 -0.06 0.04 -0.04 1.64 0.88 1dfoA1 LEU 139 HG 0.01 -0.03 -0.00 -0.04 1.64 1.58 1dfoA1 LEU 139 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.91 1dfoA1 LEU 139 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 1dfoA1 TYR 140 H -0.01 0.31 -0.20 -0.55 8.29 7.84 1dfoA1 TYR 140 HA 0.06 0.02 0.99 -0.75 4.56 4.87 1dfoA1 TYR 140 HB2 0.11 0.06 -0.10 -0.04 3.06 3.09 1dfoA1 TYR 140 HB3 0.12 0.17 -0.04 -0.04 2.98 3.19 1dfoA1 TYR 140 HD2 0.02 0.07 -0.04 -0.04 7.15 7.16 1dfoA1 TYR 140 HE2 0.00 -0.03 -0.41 -0.04 6.85 6.37 1dfoA1 ASN 141 H 0.20 0.66 -0.00 -0.55 8.53 8.84 1dfoA1 ASN 141 HA 0.06 0.09 0.69 -0.75 4.76 4.85 1dfoA1 ASN 141 HB2 0.07 0.08 0.02 -0.04 2.88 3.01 1dfoA1 ASN 141 HB3 0.08 -0.03 0.02 -0.04 2.79 2.83 1dfoA1 ASN 141 HD21 0.04 -0.03 -0.06 -0.04 7.03 6.94 1dfoA1 ASN 141 HD22 0.05 -0.02 -0.01 -0.04 7.74 7.72 1dfoA1 ILE 142 H 0.05 0.25 0.14 -0.55 8.25 8.14 1dfoA1 ILE 142 HA 0.06 0.21 0.83 -0.75 4.18 4.53 1dfoA1 ILE 142 HB 0.02 -0.01 0.10 -0.04 1.89 1.97 1dfoA1 ILE 142 HG12 0.10 0.21 -0.17 -0.04 1.49 1.59 1dfoA1 ILE 142 HG13 0.07 -0.08 -0.15 -0.04 1.21 1.01 1dfoA1 ILE 142 HG23 0.02 -0.04 -0.26 -0.04 0.93 0.61 1dfoA1 ILE 142 HD13 0.18 0.01 -0.34 -0.04 0.88 0.68 1dfoA1 VAL 143 H 0.01 0.85 0.45 -0.55 8.24 9.00 1dfoA1 VAL 143 HA -0.11 0.14 0.88 -0.75 4.13 4.29 1dfoA1 VAL 143 HB -0.07 -0.02 0.13 -0.04 2.12 2.11 1dfoA1 VAL 143 HG13 -0.27 0.00 -0.06 -0.04 0.97 0.60 1dfoA1 VAL 143 HG23 -0.31 0.01 -0.11 -0.04 0.95 0.50 1dfoA1 PRO 144 HA -0.07 0.46 0.86 -0.51 4.44 5.18 1dfoA1 PRO 144 HB2 -0.12 -0.14 0.02 -0.04 2.28 2.00 1dfoA1 PRO 144 HB3 -0.07 0.01 0.00 -0.04 2.02 1.92 1dfoA1 PRO 144 HG2 -0.06 -0.01 0.01 -0.04 2.03 1.93 1dfoA1 PRO 144 HG3 -0.06 0.01 0.03 -0.04 2.03 1.97 1dfoA1 PRO 144 HD2 -0.07 0.10 0.24 -0.04 3.68 3.92 1dfoA1 PRO 144 HD3 -0.05 0.27 0.05 -0.04 3.65 3.88 1dfoA1 TYR 145 H -0.26 0.32 0.35 -0.55 8.29 8.15 1dfoA1 TYR 145 HA -0.08 0.11 0.60 -0.75 4.56 4.44 1dfoA1 TYR 145 HB2 -0.06 -0.05 0.04 -0.04 3.06 2.95 1dfoA1 TYR 145 HB3 -0.04 0.14 -0.22 -0.04 2.98 2.83 1dfoA1 TYR 145 HD2 -0.06 0.11 -0.35 -0.04 7.15 6.81 1dfoA1 TYR 145 HE2 -0.07 0.09 -0.13 -0.04 6.85 6.70 1dfoA1 GLY 146 H 0.04 0.16 0.05 -0.55 8.43 8.13 1dfoA1 GLY 146 HA2 -0.04 0.17 0.90 -0.51 4.01 4.53 1dfoA1 GLY 146 HA3 -0.22 0.00 0.37 -0.51 4.01 3.65 1dfoA1 ILE 147 H 0.70 0.17 0.16 -0.55 8.25 8.73 1dfoA1 ILE 147 HA 0.04 0.17 0.88 -0.75 4.18 4.51 1dfoA1 ILE 147 HB 0.03 -0.15 -0.30 -0.04 1.89 1.43 1dfoA1 ILE 147 HG12 -0.04 -0.11 0.09 -0.04 1.49 1.39 1dfoA1 ILE 147 HG13 -0.05 0.19 -0.13 -0.04 1.21 1.18 1dfoA1 ILE 147 HG23 -0.05 0.00 -0.30 -0.04 0.93 0.55 1dfoA1 ILE 147 HD13 -0.06 0.02 -0.01 -0.04 0.88 0.79 1dfoA1 ASP 148 H 0.06 0.72 0.30 -0.55 8.40 8.93 1dfoA1 ASP 148 HA 0.05 0.15 0.45 -0.75 4.63 4.52 1dfoA1 ASP 148 HB2 0.10 -0.25 0.19 -0.04 2.71 2.71 1dfoA1 ASP 148 HB3 0.06 -0.20 0.29 -0.04 2.70 2.80 1dfoA1 ALA 149 H 0.04 0.20 0.22 -0.55 8.40 8.31 1dfoA1 ALA 149 HA 0.01 0.18 0.55 -0.75 4.34 4.33 1dfoA1 ALA 149 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1dfoA1 THR 150 H 0.06 -0.12 -0.10 -0.55 8.28 7.57 1dfoA1 THR 150 HA 0.06 0.23 0.53 -0.75 4.39 4.45 1dfoA1 THR 150 HB 0.13 0.12 0.05 -0.04 4.32 4.58 1dfoA1 THR 150 HG23 0.03 0.00 0.01 -0.04 1.22 1.23 1dfoA1 GLY 151 H 0.05 0.07 -0.62 -0.55 8.43 7.39 1dfoA1 GLY 151 HA2 -0.05 0.10 0.20 -0.51 4.01 3.76 1dfoA1 GLY 151 HA3 -0.11 0.08 0.65 -0.51 4.01 4.11 1dfoA1 HIS 152 H 0.15 -0.07 0.03 -0.55 8.41 7.98 1dfoA1 HIS 152 HA 0.27 0.25 0.92 -0.75 4.63 5.31 1dfoA1 HIS 152 HB2 0.05 -0.06 -0.06 -0.04 3.26 3.15 1dfoA1 HIS 152 HB3 0.10 0.04 0.07 -0.04 3.20 3.37 1dfoA1 HIS 152 HD2 0.03 -0.07 0.01 -0.04 6.97 6.89 1dfoA1 HIS 152 HE1 -0.03 0.24 -0.01 -0.04 7.75 7.91 1dfoA1 ILE 153 H 0.06 0.18 0.12 -0.55 8.25 8.07 1dfoA1 ILE 153 HA -0.14 0.18 0.56 -0.75 4.18 4.03 1dfoA1 ILE 153 HB -0.53 -0.03 0.10 -0.04 1.89 1.39 1dfoA1 ILE 153 HG12 -0.29 0.12 -0.07 -0.04 1.49 1.21 1dfoA1 ILE 153 HG13 -0.55 -0.06 0.02 -0.04 1.21 0.58 1dfoA1 ILE 153 HG23 -0.61 0.01 -0.20 -0.04 0.93 0.10 1dfoA1 ILE 153 HD13 -0.25 0.01 -0.06 -0.04 0.88 0.53 1dfoA1 ASP 154 H -0.14 0.27 0.19 -0.55 8.40 8.17 1dfoA1 ASP 154 HA -0.04 0.18 0.84 -0.75 4.63 4.86 1dfoA1 ASP 154 HB2 -0.01 0.07 0.11 -0.04 2.71 2.84 1dfoA1 ASP 154 HB3 -0.04 0.05 0.24 -0.04 2.70 2.90 1dfoA1 TYR 155 H 0.06 0.34 0.08 -0.55 8.29 8.23 1dfoA1 TYR 155 HA -0.08 0.08 0.34 -0.75 4.56 4.15 1dfoA1 TYR 155 HB2 -0.04 0.04 0.05 -0.04 3.06 3.07 1dfoA1 TYR 155 HB3 -0.05 0.08 0.04 -0.04 2.98 3.01 1dfoA1 TYR 155 HD2 -0.05 0.03 0.01 -0.04 7.15 7.10 1dfoA1 TYR 155 HE2 -0.06 0.05 0.03 -0.04 6.85 6.83 1dfoA1 ALA 156 H 0.05 0.03 -0.36 -0.55 8.40 7.57 1dfoA1 ALA 156 HA 0.03 0.18 0.50 -0.75 4.34 4.31 1dfoA1 ALA 156 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1dfoA1 ASP 157 H -0.01 0.08 -0.11 -0.55 8.40 7.81 1dfoA1 ASP 157 HA -0.00 0.12 0.45 -0.75 4.63 4.44 1dfoA1 ASP 157 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.74 1dfoA1 ASP 157 HB3 -0.03 0.07 0.13 -0.04 2.70 2.83 1dfoA1 LEU 158 H -0.09 0.41 -0.15 -0.55 8.37 8.00 1dfoA1 LEU 158 HA -0.12 0.06 0.34 -0.75 4.35 3.88 1dfoA1 LEU 158 HB2 -0.32 -0.02 0.00 -0.04 1.64 1.26 1dfoA1 LEU 158 HB3 -0.12 0.06 0.05 -0.04 1.64 1.59 1dfoA1 LEU 158 HG -0.16 0.06 -0.20 -0.04 1.64 1.30 1dfoA1 LEU 158 HD13 -0.71 0.00 -0.06 -0.04 0.93 0.12 1dfoA1 LEU 158 HD23 -0.27 -0.01 -0.10 -0.04 0.89 0.46 1dfoA1 GLU 159 H -0.01 0.37 -0.36 -0.55 8.60 8.05 1dfoA1 GLU 159 HA 0.00 0.06 0.39 -0.75 4.29 3.98 1dfoA1 GLU 159 HB2 0.02 0.07 0.15 -0.04 2.09 2.29 1dfoA1 GLU 159 HB3 0.01 0.09 0.11 -0.04 1.99 2.15 1dfoA1 GLU 159 HG2 0.01 0.01 -0.09 -0.04 2.34 2.22 1dfoA1 GLU 159 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1dfoA1 LYS 160 H 0.00 0.32 -0.27 -0.55 8.42 7.91 1dfoA1 LYS 160 HA -0.00 0.05 0.42 -0.75 4.32 4.03 1dfoA1 GLN 161 H 0.02 0.55 -0.05 -0.55 8.47 8.45 1dfoA1 GLN 161 HA 0.12 0.01 0.37 -0.75 4.36 4.10 1dfoA1 GLN 161 HB2 0.05 0.08 0.13 -0.04 2.15 2.37 1dfoA1 GLN 161 HB3 0.16 0.01 -0.04 -0.04 2.02 2.12 1dfoA1 GLN 161 HG2 0.14 -0.02 0.03 -0.04 2.40 2.52 1dfoA1 GLN 161 HG3 0.06 0.05 0.06 -0.04 2.39 2.52 1dfoA1 GLN 161 HE21 0.05 0.41 0.17 -0.04 6.97 7.57 1dfoA1 GLN 161 HE22 0.08 -0.06 0.02 -0.04 7.69 7.69 1dfoA1 ALA 162 H 0.03 0.51 -0.24 -0.55 8.40 8.15 1dfoA1 ALA 162 HA 0.07 0.01 0.35 -0.75 4.34 4.01 1dfoA1 ALA 162 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1dfoA1 LYS 163 H 0.01 0.53 -0.13 -0.55 8.42 8.28 1dfoA1 LYS 163 HA 0.00 0.09 0.45 -0.75 4.32 4.11 1dfoA1 LYS 163 HB2 -0.01 0.06 0.18 -0.04 1.87 2.06 1dfoA1 LYS 163 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 1dfoA1 LYS 163 HG2 -0.00 0.03 0.01 -0.04 1.46 1.46 1dfoA1 LYS 163 HG3 0.00 0.01 0.02 -0.04 1.46 1.46 1dfoA1 LYS 163 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 1dfoA1 LYS 163 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1dfoA1 LYS 163 HE2 0.00 -0.08 -0.02 -0.04 2.99 2.85 1dfoA1 LYS 163 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 1dfoA1 GLU 164 H -0.03 0.41 -0.22 -0.55 8.60 8.22 1dfoA1 GLU 164 HA -0.09 0.08 0.60 -0.75 4.29 4.12 1dfoA1 GLU 164 HB2 -0.10 0.03 0.07 -0.04 2.09 2.05 1dfoA1 GLU 164 HB3 -0.32 -0.01 0.08 -0.04 1.99 1.70 1dfoA1 GLU 164 HG2 -0.32 0.01 -0.06 -0.04 2.34 1.93 1dfoA1 GLU 164 HG3 -0.13 -0.02 0.05 -0.04 2.34 2.20 1dfoA1 HIS 165 H 0.03 0.66 0.06 -0.55 8.41 8.62 1dfoA1 HIS 165 HA 0.02 0.12 0.72 -0.75 4.63 4.73 1dfoA1 HIS 165 HB2 0.03 0.07 0.02 -0.04 3.26 3.34 1dfoA1 HIS 165 HB3 0.03 -0.05 0.00 -0.04 3.20 3.14 1dfoA1 HIS 165 HD2 0.02 0.03 -0.02 -0.04 6.97 6.96 1dfoA1 HIS 165 HE1 0.02 -0.07 -0.01 -0.04 7.75 7.64 1dfoA1 LYS 166 H 0.05 0.30 -0.24 -0.55 8.42 7.97 1dfoA1 LYS 166 HA 0.03 0.14 0.35 -0.75 4.32 4.09 1dfoA1 PRO 167 HA 0.06 0.05 0.40 -0.51 4.44 4.44 1dfoA1 PRO 167 HB2 0.06 0.03 -0.07 -0.04 2.28 2.26 1dfoA1 PRO 167 HB3 0.07 -0.03 -0.21 -0.04 2.02 1.81 1dfoA1 PRO 167 HG2 0.05 0.01 -0.12 -0.04 2.03 1.93 1dfoA1 PRO 167 HG3 0.07 -0.07 -0.08 -0.04 2.03 1.91 1dfoA1 PRO 167 HD2 0.06 0.26 0.20 -0.04 3.68 4.15 1dfoA1 PRO 167 HD3 0.11 0.02 -0.11 -0.04 3.65 3.63 1dfoA1 LYS 168 H 0.05 0.49 0.36 -0.55 8.42 8.76 1dfoA1 LYS 168 HA -0.01 0.20 0.61 -0.75 4.32 4.37 1dfoA1 LYS 168 HB2 0.04 -0.03 0.22 -0.04 1.87 2.06 1dfoA1 LYS 168 HB3 0.05 -0.02 0.12 -0.04 1.79 1.90 1dfoA1 LYS 168 HG2 0.09 -0.03 0.08 -0.04 1.46 1.57 1dfoA1 LYS 168 HG3 -0.01 0.06 0.16 -0.04 1.46 1.64 1dfoA1 LYS 168 HD2 0.04 -0.01 0.09 -0.04 1.69 1.77 1dfoA1 LYS 168 HD3 0.06 -0.09 0.09 -0.04 1.68 1.70 1dfoA1 LYS 168 HE2 0.11 0.17 0.11 -0.04 2.99 3.34 1dfoA1 LYS 168 HE3 0.03 -0.01 0.07 -0.04 2.99 3.04 1dfoA1 MET 169 H 0.05 0.25 0.03 -0.55 8.47 8.25 1dfoA1 MET 169 HA 0.10 0.16 0.83 -0.75 4.52 4.85 1dfoA1 MET 169 HB2 0.06 0.09 -0.20 -0.04 2.15 2.05 1dfoA1 MET 169 HB3 -0.02 -0.04 -0.06 -0.04 2.03 1.87 1dfoA1 MET 169 HG2 0.05 -0.05 -0.48 -0.04 2.63 2.11 1dfoA1 MET 169 HG3 0.08 0.01 -0.12 -0.04 2.56 2.49 1dfoA1 MET 169 HE3 -0.31 0.02 -0.20 -0.04 2.10 1.56 1dfoA1 ILE 170 H 0.11 0.81 0.32 -0.55 8.25 8.93 1dfoA1 ILE 170 HA 0.09 0.18 1.05 -0.75 4.18 4.75 1dfoA1 ILE 170 HB 0.10 -0.01 0.09 -0.04 1.89 2.03 1dfoA1 ILE 170 HG12 0.06 0.01 -0.08 -0.04 1.49 1.45 1dfoA1 ILE 170 HG13 0.06 0.01 -0.34 -0.04 1.21 0.90 1dfoA1 ILE 170 HG23 0.07 -0.02 -0.19 -0.04 0.93 0.75 1dfoA1 ILE 170 HD13 0.04 -0.00 -0.17 -0.04 0.88 0.71 1dfoA1 ILE 171 H 0.11 0.83 0.35 -0.55 8.25 8.99 1dfoA1 ILE 171 HA -0.09 0.33 1.06 -0.75 4.18 4.73 1dfoA1 ILE 171 HB -0.10 -0.09 0.19 -0.04 1.89 1.84 1dfoA1 ILE 171 HG12 0.08 0.01 -0.17 -0.04 1.49 1.37 1dfoA1 ILE 171 HG13 0.03 0.06 -0.21 -0.04 1.21 1.05 1dfoA1 ILE 171 HG23 -0.69 -0.03 -0.17 -0.04 0.93 0.00 1dfoA1 ILE 171 HD13 0.08 -0.00 -0.15 -0.04 0.88 0.76 1dfoA1 GLY 172 H -0.15 0.79 0.47 -0.55 8.43 8.99 1dfoA1 GLY 172 HA2 0.25 0.13 0.89 -0.51 4.01 4.76 1dfoA1 GLY 172 HA3 0.31 -0.01 0.27 -0.51 4.01 4.08 1dfoA1 GLY 173 H 0.33 0.19 0.15 -0.55 8.43 8.55 1dfoA1 GLY 173 HA2 0.07 0.04 0.38 -0.51 4.01 3.99 1dfoA1 GLY 173 HA3 -0.09 0.18 0.89 -0.51 4.01 4.48 1dfoA1 PHE 174 H -0.46 0.32 0.27 -0.55 8.34 7.91 1dfoA1 PHE 174 HA 0.20 0.05 0.63 -0.75 4.62 4.74 1dfoA1 PHE 174 HB2 0.11 -0.00 0.03 -0.04 3.15 3.25 1dfoA1 PHE 174 HB3 0.10 0.14 -0.28 -0.04 3.06 2.98 1dfoA1 PHE 174 HD2 0.11 -0.06 -0.37 -0.04 7.28 6.93 1dfoA1 PHE 174 HE2 0.22 0.00 -0.07 -0.04 7.38 7.49 1dfoA1 PHE 174 HZ 0.06 0.07 -0.03 -0.04 7.32 7.38 1dfoA1 SER 175 H 0.21 0.84 0.28 -0.55 8.46 9.24 1dfoA1 SER 175 HA -0.16 0.11 0.88 -0.75 4.49 4.57 1dfoA1 SER 175 HB2 0.09 0.17 -0.18 -0.04 3.95 3.98 1dfoA1 SER 175 HB3 0.09 0.02 -0.02 -0.04 3.93 3.98 1dfoA1 ALA 176 H 0.15 0.33 0.14 -0.55 8.40 8.47 1dfoA1 ALA 176 HA -0.09 0.17 0.62 -0.75 4.34 4.29 1dfoA1 ALA 176 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.32 1dfoA1 TYR 177 H 0.03 0.19 -0.06 -0.55 8.29 7.90 1dfoA1 TYR 177 HA -0.24 0.22 0.86 -0.75 4.56 4.65 1dfoA1 TYR 177 HB2 -0.23 0.06 -0.04 -0.04 3.06 2.80 1dfoA1 TYR 177 HB3 -1.38 -0.04 0.01 -0.04 2.98 1.53 1dfoA1 TYR 177 HD2 -0.57 0.10 -0.07 -0.04 7.15 6.57 1dfoA1 TYR 177 HE2 -0.18 0.15 -0.17 -0.04 6.85 6.61 1dfoA1 SER 178 H -0.57 0.22 0.11 -0.55 8.46 7.68 1dfoA1 SER 178 HA -0.31 0.15 0.80 -0.75 4.49 4.38 1dfoA1 SER 178 HB2 -0.15 -0.06 0.40 -0.04 3.95 4.10 1dfoA1 SER 178 HB3 -0.17 -0.05 0.09 -0.04 3.93 3.76 1dfoA1 GLY 179 H -1.97 -0.03 -0.19 -0.55 8.43 5.70 1dfoA1 GLY 179 HA2 -0.26 0.19 0.61 -0.51 4.01 4.04 1dfoA1 GLY 179 HA3 -0.56 -0.00 0.29 -0.51 4.01 3.23 1dfoA1 VAL 180 H -0.02 0.18 0.12 -0.55 8.24 7.98 1dfoA1 VAL 180 HA -0.06 0.18 0.80 -0.75 4.13 4.30 1dfoA1 VAL 180 HB -0.13 -0.05 0.13 -0.04 2.12 2.03 1dfoA1 VAL 180 HG13 -0.43 0.01 -0.14 -0.04 0.97 0.37 1dfoA1 VAL 180 HG23 -0.22 0.03 0.00 -0.04 0.95 0.72 1dfoA1 VAL 181 H -0.14 0.21 0.08 -0.55 8.24 7.84 1dfoA1 VAL 181 HA -0.02 0.09 0.66 -0.75 4.13 4.11 1dfoA1 VAL 181 HB -1.66 0.03 0.01 -0.04 2.12 0.46 1dfoA1 VAL 181 HG13 -0.13 -0.01 -0.21 -0.04 0.97 0.58 1dfoA1 VAL 181 HG23 0.26 0.01 -0.13 -0.04 0.95 1.04 1dfoA1 ASP 182 H -0.02 0.16 0.07 -0.55 8.40 8.07 1dfoA1 ASP 182 HA -0.35 0.19 0.62 -0.75 4.63 4.33 1dfoA1 ASP 182 HB2 -0.45 0.11 0.10 -0.04 2.71 2.44 1dfoA1 ASP 182 HB3 -0.68 -0.04 0.22 -0.04 2.70 2.15 1dfoA1 TRP 183 H -0.45 0.42 0.04 -0.55 7.97 7.43 1dfoA1 TRP 183 HA 0.04 0.04 0.23 -0.75 4.62 4.17 1dfoA1 TRP 183 HB2 -0.07 0.05 -0.01 -0.04 3.23 3.16 1dfoA1 TRP 183 HB3 0.10 0.05 -0.05 -0.04 3.23 3.30 1dfoA1 TRP 183 HD1 0.15 0.06 -0.45 -0.04 7.22 6.95 1dfoA1 TRP 183 HE1 0.30 0.50 -0.09 -0.04 10.20 10.87 1dfoA1 TRP 183 HE3 0.10 -0.01 -0.16 -0.04 7.59 7.48 1dfoA1 TRP 183 HZ2 0.37 0.04 -0.03 -0.04 7.44 7.78 1dfoA1 TRP 183 HZ3 0.12 -0.11 -0.18 -0.04 7.13 6.91 1dfoA1 TRP 183 HH2 0.16 -0.06 -0.12 -0.04 7.19 7.12 1dfoA1 ALA 184 H -0.24 0.12 -0.15 -0.55 8.40 7.58 1dfoA1 ALA 184 HA -0.17 0.18 0.39 -0.75 4.34 3.99 1dfoA1 ALA 184 HB3 -0.33 0.03 0.02 -0.04 1.41 1.09 1dfoA1 LYS 185 H -0.15 0.07 -0.34 -0.55 8.42 7.45 1dfoA1 LYS 185 HA -0.08 0.09 0.41 -0.75 4.32 3.99 1dfoA1 LYS 185 HB2 -0.30 -0.02 0.08 -0.04 1.87 1.59 1dfoA1 LYS 185 HB3 -0.37 0.11 0.11 -0.04 1.79 1.60 1dfoA1 LYS 185 HG2 -0.48 -0.05 -0.00 -0.04 1.46 0.89 1dfoA1 LYS 185 HG3 -0.08 0.01 -0.16 -0.04 1.46 1.19 1dfoA1 LYS 185 HD2 -0.07 0.01 0.11 -0.04 1.69 1.70 1dfoA1 LYS 185 HD3 -0.13 0.02 0.01 -0.04 1.68 1.54 1dfoA1 LYS 185 HE2 -0.04 -0.05 -0.04 -0.04 2.99 2.82 1dfoA1 LYS 185 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1dfoA1 MET 186 H 0.06 0.41 -0.20 -0.55 8.47 8.19 1dfoA1 MET 186 HA 0.10 0.01 0.38 -0.75 4.52 4.26 1dfoA1 MET 186 HB2 0.25 0.13 0.05 -0.04 2.15 2.54 1dfoA1 MET 186 HB3 0.17 0.02 -0.09 -0.04 2.03 2.09 1dfoA1 MET 186 HG2 0.18 -0.03 -0.06 -0.04 2.63 2.67 1dfoA1 MET 186 HG3 0.26 0.09 -0.05 -0.04 2.56 2.81 1dfoA1 MET 186 HE3 0.05 0.03 -0.18 -0.04 2.10 1.95 1dfoA1 ARG 187 H 0.09 0.41 -0.27 -0.55 8.46 8.13 1dfoA1 ARG 187 HA 0.10 0.03 0.41 -0.75 4.34 4.13 1dfoA1 ARG 187 HB2 0.12 0.07 0.09 -0.04 1.90 2.15 1dfoA1 ARG 187 HB3 0.08 0.06 0.17 -0.04 1.80 2.07 1dfoA1 ARG 187 HG2 0.05 0.10 0.09 -0.04 1.67 1.87 1dfoA1 ARG 187 HG3 0.05 -0.07 -0.14 -0.04 1.67 1.47 1dfoA1 ARG 187 HD2 0.08 -0.15 0.18 -0.04 3.22 3.29 1dfoA1 ARG 187 HD3 -0.04 0.08 0.15 -0.04 3.22 3.37 1dfoA1 GLU 188 H 0.03 0.39 -0.22 -0.55 8.60 8.26 1dfoA1 GLU 188 HA 0.03 0.04 0.41 -0.75 4.29 4.02 1dfoA1 GLU 188 HB2 0.00 0.16 0.23 -0.04 2.09 2.44 1dfoA1 GLU 188 HB3 0.01 -0.03 -0.05 -0.04 1.99 1.88 1dfoA1 GLU 188 HG2 0.01 -0.00 0.04 -0.04 2.34 2.34 1dfoA1 GLU 188 HG3 0.00 0.07 0.05 -0.04 2.34 2.42 1dfoA1 ILE 189 H 0.04 0.44 -0.12 -0.55 8.25 8.05 1dfoA1 ILE 189 HA 0.02 0.01 0.36 -0.75 4.18 3.82 1dfoA1 ILE 189 HB 0.05 0.11 0.09 -0.04 1.89 2.09 1dfoA1 ILE 189 HG12 0.03 -0.03 0.03 -0.04 1.49 1.47 1dfoA1 ILE 189 HG13 0.04 0.24 0.10 -0.04 1.21 1.55 1dfoA1 ILE 189 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1dfoA1 ILE 189 HD13 0.07 -0.05 -0.08 -0.04 0.88 0.78 1dfoA1 ALA 190 H 0.07 0.50 -0.28 -0.55 8.40 8.15 1dfoA1 ALA 190 HA 0.05 0.00 0.25 -0.75 4.34 3.89 1dfoA1 ALA 190 HB3 0.13 0.06 -0.08 -0.04 1.41 1.48 1dfoA1 ASP 191 H 0.06 0.64 -0.10 -0.55 8.40 8.45 1dfoA1 ASP 191 HA 0.04 0.03 0.46 -0.75 4.63 4.41 1dfoA1 ASP 191 HB2 0.04 0.08 0.21 -0.04 2.71 3.00 1dfoA1 ASP 191 HB3 0.03 -0.07 0.02 -0.04 2.70 2.64 1dfoA1 SER 192 H 0.02 0.56 -0.17 -0.55 8.46 8.32 1dfoA1 SER 192 HA 0.01 -0.03 0.35 -0.75 4.49 4.06 1dfoA1 SER 192 HB2 0.01 -0.09 0.09 -0.04 3.95 3.91 1dfoA1 SER 192 HB3 0.01 -0.02 0.10 -0.04 3.93 3.98 1dfoA1 ILE 193 H 0.01 0.31 -0.50 -0.55 8.25 7.52 1dfoA1 ILE 193 HA -0.01 0.17 0.97 -0.75 4.18 4.56 1dfoA1 ILE 193 HB -0.00 0.02 0.11 -0.04 1.89 1.97 1dfoA1 ILE 193 HG12 0.01 0.11 0.01 -0.04 1.49 1.59 1dfoA1 ILE 193 HG13 -0.00 -0.02 -0.23 -0.04 1.21 0.92 1dfoA1 ILE 193 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.67 1dfoA1 ILE 193 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 1dfoA1 GLY 194 H -0.01 0.33 -0.09 -0.55 8.43 8.11 1dfoA1 GLY 194 HA2 -0.06 -0.05 0.36 -0.51 4.01 3.75 1dfoA1 GLY 194 HA3 -0.07 -0.02 0.43 -0.51 4.01 3.83 1dfoA1 ALA 195 H -0.03 0.46 -0.08 -0.55 8.40 8.20 1dfoA1 ALA 195 HA -0.17 0.24 0.72 -0.75 4.34 4.38 1dfoA1 ALA 195 HB3 0.00 -0.01 -0.21 -0.04 1.41 1.16 1dfoA1 TYR 196 H -0.02 0.58 0.30 -0.55 8.29 8.60 1dfoA1 TYR 196 HA -0.54 0.10 0.65 -0.75 4.56 4.02 1dfoA1 TYR 196 HB2 -0.10 0.01 0.19 -0.04 3.06 3.12 1dfoA1 TYR 196 HB3 -0.12 -0.10 -0.07 -0.04 2.98 2.66 1dfoA1 TYR 196 HD2 -0.41 0.02 0.04 -0.04 7.15 6.75 1dfoA1 TYR 196 HE2 -0.14 0.03 0.03 -0.04 6.85 6.73 1dfoA1 LEU 197 H 0.93 0.16 0.19 -0.55 8.37 9.11 1dfoA1 LEU 197 HA 0.19 0.28 1.00 -0.75 4.35 5.07 1dfoA1 LEU 197 HB2 0.20 0.08 -0.01 -0.04 1.64 1.88 1dfoA1 LEU 197 HB3 0.22 -0.03 0.26 -0.04 1.64 2.05 1dfoA1 LEU 197 HG 0.11 -0.10 -0.34 -0.04 1.64 1.27 1dfoA1 LEU 197 HD13 0.15 0.06 -0.14 -0.04 0.93 0.97 1dfoA1 LEU 197 HD23 0.16 0.01 -0.27 -0.04 0.89 0.75 1dfoA1 PHE 198 H 0.19 0.72 0.24 -0.55 8.34 8.93 1dfoA1 PHE 198 HA -0.03 0.23 0.95 -0.75 4.62 5.01 1dfoA1 PHE 198 HB2 -0.12 0.03 -0.10 -0.04 3.15 2.92 1dfoA1 PHE 198 HB3 -0.11 0.04 0.01 -0.04 3.06 2.95 1dfoA1 PHE 198 HD2 -0.20 0.12 -0.15 -0.04 7.28 7.01 1dfoA1 PHE 198 HE2 -0.06 -0.02 -0.20 -0.04 7.38 7.05 1dfoA1 PHE 198 HZ 0.06 -0.11 -0.14 -0.04 7.32 7.09 1dfoA1 VAL 199 H 0.04 0.65 0.35 -0.55 8.24 8.73 1dfoA1 VAL 199 HA -0.39 0.35 1.25 -0.75 4.13 4.59 1dfoA1 VAL 199 HB -0.38 0.04 0.11 -0.04 2.12 1.84 1dfoA1 VAL 199 HG13 -0.93 -0.04 -0.28 -0.04 0.97 -0.32 1dfoA1 VAL 199 HG23 -0.23 -0.02 -0.18 -0.04 0.95 0.48 1dfoA1 ASP 200 H -0.46 0.75 0.36 -0.55 8.40 8.51 1dfoA1 ASP 200 HA -0.17 0.12 0.85 -0.75 4.63 4.68 1dfoA1 ASP 200 HB2 -0.36 0.08 -0.01 -0.04 2.71 2.38 1dfoA1 ASP 200 HB3 -0.13 -0.01 0.21 -0.04 2.70 2.72 1dfoA1 MET 201 H -0.19 0.69 0.25 -0.55 8.47 8.67 1dfoA1 MET 201 HA -0.20 0.15 0.91 -0.75 4.52 4.62 1dfoA1 MET 201 HB2 -0.11 -0.04 0.11 -0.04 2.15 2.08 1dfoA1 MET 201 HB3 -0.29 0.04 -0.02 -0.04 2.03 1.73 1dfoA1 MET 201 HG2 -0.25 0.16 0.01 -0.04 2.63 2.51 1dfoA1 MET 201 HG3 -0.21 -0.09 -0.13 -0.04 2.56 2.09 1dfoA1 MET 201 HE3 -0.78 0.03 -0.12 -0.04 2.10 1.19 1dfoA1 ALA 202 H -0.12 0.14 -0.27 -0.55 8.40 7.60 1dfoA1 ALA 202 HA -0.14 -0.07 0.51 -0.75 4.34 3.88 1dfoA1 ALA 202 HB3 -0.13 0.03 0.09 -0.04 1.41 1.35 1dfoA1 HIS 203 H -0.02 0.16 -0.11 -0.55 8.41 7.90 1dfoA1 HIS 203 HA -0.10 0.06 0.55 -0.75 4.63 4.39 1dfoA1 HIS 203 HB2 -0.09 0.06 0.15 -0.04 3.26 3.34 1dfoA1 HIS 203 HB3 0.29 0.04 -0.06 -0.04 3.20 3.43 1dfoA1 HIS 203 HD2 -0.04 -0.06 0.11 -0.04 6.97 6.93 1dfoA1 HIS 203 HE1 0.08 -0.10 -0.19 -0.04 7.75 7.49 1dfoA1 VAL 204 H -0.10 0.17 -0.10 -0.55 8.24 7.66 1dfoA1 VAL 204 HA -0.16 0.20 0.95 -0.75 4.13 4.36 1dfoA1 VAL 204 HB -0.37 0.02 0.14 -0.04 2.12 1.87 1dfoA1 VAL 204 HG13 -0.23 -0.00 -0.04 -0.04 0.97 0.66 1dfoA1 VAL 204 HG23 -0.13 0.00 -0.00 -0.04 0.95 0.78 1dfoA1 ALA 205 H -0.08 0.33 -0.19 -0.55 8.40 7.92 1dfoA1 ALA 205 HA 0.08 0.06 0.31 -0.75 4.34 4.03 1dfoA1 ALA 205 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 1dfoA1 GLY 206 H 0.03 -0.00 -0.36 -0.55 8.43 7.55 1dfoA1 GLY 206 HA2 0.34 0.16 0.26 -0.51 4.01 4.26 1dfoA1 GLY 206 HA3 0.15 0.22 -0.11 -0.51 4.01 3.76 1dfoA1 LEU 207 H 0.00 0.04 -0.24 -0.55 8.37 7.62 1dfoA1 LEU 207 HA 0.02 0.08 0.41 -0.75 4.35 4.11 1dfoA1 LEU 207 HB2 0.06 0.09 0.11 -0.04 1.64 1.85 1dfoA1 LEU 207 HB3 0.15 0.02 -0.10 -0.04 1.64 1.67 1dfoA1 LEU 207 HG -0.10 -0.08 0.08 -0.04 1.64 1.51 1dfoA1 LEU 207 HD13 0.12 -0.00 0.03 -0.04 0.93 1.03 1dfoA1 LEU 207 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.78 1dfoA1 VAL 208 H 0.17 0.60 -0.09 -0.55 8.24 8.36 1dfoA1 VAL 208 HA 0.27 0.21 0.42 -0.75 4.13 4.28 1dfoA1 VAL 208 HB 0.30 0.05 0.09 -0.04 2.12 2.52 1dfoA1 VAL 208 HG13 0.30 -0.01 -0.11 -0.04 0.97 1.11 1dfoA1 VAL 208 HG23 0.29 0.03 -0.15 -0.04 0.95 1.08 1dfoA1 ALA 209 H 0.26 0.52 -0.17 -0.55 8.40 8.47 1dfoA1 ALA 209 HA -0.07 0.10 0.40 -0.75 4.34 4.02 1dfoA1 ALA 209 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1dfoA1 ALA 210 H 0.15 0.25 -0.34 -0.55 8.40 7.91 1dfoA1 ALA 210 HA 0.12 0.17 0.68 -0.75 4.34 4.56 1dfoA1 ALA 210 HB3 0.04 -0.02 0.14 -0.04 1.41 1.53 1dfoA1 GLY 211 H 0.12 0.42 -0.35 -0.55 8.43 8.08 1dfoA1 GLY 211 HA2 0.11 0.04 0.32 -0.51 4.01 3.97 1dfoA1 GLY 211 HA3 0.07 0.07 0.55 -0.51 4.01 4.20 1dfoA1 VAL 212 H 0.10 0.39 -0.14 -0.55 8.24 8.05 1dfoA1 VAL 212 HA 0.07 0.11 0.55 -0.75 4.13 4.11 1dfoA1 VAL 212 HB 0.08 -0.04 0.03 -0.04 2.12 2.15 1dfoA1 VAL 212 HG13 0.07 -0.01 -0.01 -0.04 0.97 0.98 1dfoA1 VAL 212 HG23 0.01 0.01 -0.16 -0.04 0.95 0.76 1dfoA1 TYR 213 H 0.23 0.29 -0.33 -0.55 8.29 7.94 1dfoA1 TYR 213 HA 0.11 0.18 0.69 -0.75 4.56 4.79 1dfoA1 TYR 213 HB2 0.13 -0.01 -0.28 -0.04 3.06 2.87 1dfoA1 TYR 213 HB3 0.19 -0.07 -0.18 -0.04 2.98 2.88 1dfoA1 TYR 213 HD2 0.27 0.20 -0.08 -0.04 7.15 7.50 1dfoA1 TYR 213 HE2 0.34 0.03 -0.04 -0.04 6.85 7.13 1dfoA1 PRO 214 HA 0.20 0.05 0.40 -0.51 4.44 4.57 1dfoA1 PRO 214 HB2 0.12 -0.05 0.06 -0.04 2.28 2.37 1dfoA1 PRO 214 HB3 0.12 0.01 0.05 -0.04 2.02 2.16 1dfoA1 PRO 214 HG2 -0.33 -0.02 0.06 -0.04 2.03 1.70 1dfoA1 PRO 214 HG3 -0.11 0.09 0.05 -0.04 2.03 2.03 1dfoA1 PRO 214 HD2 -1.29 0.02 0.17 -0.04 3.68 2.54 1dfoA1 PRO 214 HD3 -0.37 0.24 0.18 -0.04 3.65 3.65 1dfoA1 ASN 215 H 0.27 0.15 0.19 -0.55 8.53 8.59 1dfoA1 ASN 215 HA 0.25 0.13 0.65 -0.75 4.76 5.03 1dfoA1 ASN 215 HB2 0.19 0.15 0.15 -0.04 2.88 3.34 1dfoA1 ASN 215 HB3 0.16 -0.03 0.18 -0.04 2.79 3.06 1dfoA1 ASN 215 HD21 0.20 0.31 0.09 -0.04 7.03 7.59 1dfoA1 ASN 215 HD22 0.15 0.04 0.02 -0.04 7.74 7.91 1dfoA1 PRO 216 HA -0.21 0.06 0.52 -0.51 4.44 4.30 1dfoA1 PRO 216 HB2 -0.92 -0.00 -0.03 -0.04 2.28 1.29 1dfoA1 PRO 216 HB3 -3.01 -0.01 -0.00 -0.04 2.02 -1.05 1dfoA1 PRO 216 HG2 -0.39 0.06 -0.02 -0.04 2.03 1.63 1dfoA1 PRO 216 HG3 -0.66 -0.04 -0.01 -0.04 2.03 1.29 1dfoA1 PRO 216 HD2 -0.04 0.12 0.23 -0.04 3.68 3.95 1dfoA1 PRO 216 HD3 0.05 0.33 0.24 -0.04 3.65 4.24 1dfoA1 VAL 217 H -0.08 0.14 -0.18 -0.55 8.24 7.56 1dfoA1 VAL 217 HA -0.09 -0.02 0.19 -0.75 4.13 3.46 1dfoA1 VAL 217 HB 0.01 0.15 -0.03 -0.04 2.12 2.22 1dfoA1 VAL 217 HG13 0.01 -0.00 -0.37 -0.04 0.97 0.56 1dfoA1 VAL 217 HG23 -0.04 -0.02 -0.07 -0.04 0.95 0.77 1dfoA1 PRO 218 HA -0.12 0.17 0.57 -0.51 4.44 4.55 1dfoA1 PRO 218 HB2 -0.31 -0.01 0.05 -0.04 2.28 1.96 1dfoA1 PRO 218 HB3 -0.11 0.05 0.05 -0.04 2.02 1.97 1dfoA1 PRO 218 HG2 -0.52 0.00 -0.09 -0.04 2.03 1.38 1dfoA1 PRO 218 HG3 -0.09 0.02 -0.00 -0.04 2.03 1.92 1dfoA1 PRO 218 HD2 -0.02 0.03 -0.46 -0.04 3.68 3.20 1dfoA1 PRO 218 HD3 -0.02 0.19 -0.05 -0.04 3.65 3.73 1dfoA1 HIS 219 H -0.08 0.43 -0.40 -0.55 8.41 7.82 1dfoA1 HIS 219 HA -0.00 0.21 0.95 -0.75 4.63 5.03 1dfoA1 HIS 219 HB2 0.10 -0.02 -0.08 -0.04 3.26 3.22 1dfoA1 HIS 219 HB3 0.10 -0.04 -0.18 -0.04 3.20 3.04 1dfoA1 HIS 219 HD2 0.22 0.13 -0.03 -0.04 6.97 7.24 1dfoA1 HIS 219 HE1 0.06 0.01 -0.06 -0.04 7.75 7.71 1dfoA1 ALA 220 H -0.03 0.38 0.06 -0.55 8.40 8.27 1dfoA1 ALA 220 HA 0.01 0.08 0.71 -0.75 4.34 4.38 1dfoA1 ALA 220 HB3 -0.04 -0.00 -0.01 -0.04 1.41 1.32 1dfoA1 HIS 221 H 0.19 0.40 0.37 -0.55 8.41 8.84 1dfoA1 HIS 221 HA 0.06 0.17 0.61 -0.75 4.63 4.71 1dfoA1 HIS 221 HB2 0.11 -0.02 0.12 -0.04 3.26 3.43 1dfoA1 HIS 221 HB3 0.10 -0.03 0.06 -0.04 3.20 3.28 1dfoA1 HIS 221 HD2 0.11 -0.02 0.03 -0.04 6.97 7.04 1dfoA1 HIS 221 HE1 0.06 0.16 0.09 -0.04 7.75 8.01 1dfoA1 VAL 222 H 0.15 0.30 0.21 -0.55 8.24 8.35 1dfoA1 VAL 222 HA 0.05 0.24 0.87 -0.75 4.13 4.53 1dfoA1 VAL 222 HB -0.04 -0.10 -0.02 -0.04 2.12 1.92 1dfoA1 VAL 222 HG13 -0.07 0.01 -0.04 -0.04 0.97 0.83 1dfoA1 VAL 222 HG23 -0.09 0.01 -0.26 -0.04 0.95 0.57 1dfoA1 VAL 223 H 0.04 0.79 0.39 -0.55 8.24 8.91 1dfoA1 VAL 223 HA 0.05 0.29 1.09 -0.75 4.13 4.80 1dfoA1 VAL 223 HB -0.09 -0.00 -0.02 -0.04 2.12 1.96 1dfoA1 VAL 223 HG13 -0.22 -0.01 -0.07 -0.04 0.97 0.64 1dfoA1 VAL 223 HG23 -0.14 -0.02 -0.32 -0.04 0.95 0.43 1dfoA1 THR 224 H 0.04 0.48 0.48 -0.55 8.28 8.73 1dfoA1 THR 224 HA 0.02 0.36 1.12 -0.75 4.39 5.14 1dfoA1 THR 224 HB 0.12 -0.04 0.13 -0.04 4.32 4.49 1dfoA1 THR 224 HG23 0.19 0.01 -0.23 -0.04 1.22 1.15 1dfoA1 THR 225 H -0.03 0.61 0.38 -0.55 8.28 8.70 1dfoA1 THR 225 HA -0.10 -0.16 0.51 -0.75 4.39 3.89 1dfoA1 THR 225 HB -0.22 0.05 -0.26 -0.04 4.32 3.86 1dfoA1 THR 225 HG23 -0.18 0.03 -0.32 -0.04 1.22 0.72 1dfoA1 THR 226 H -0.13 0.05 0.26 -0.55 8.28 7.90 1dfoA1 THR 226 HA -0.00 0.34 0.98 -0.75 4.39 4.96 1dfoA1 THR 226 HB -0.36 -0.02 0.23 -0.04 4.32 4.13 1dfoA1 THR 226 HG23 -0.04 -0.04 0.04 -0.04 1.22 1.14 1dfoA1 THR 227 H 0.11 0.38 0.20 -0.55 8.28 8.42 1dfoA1 THR 227 HA 0.01 0.19 0.79 -0.75 4.39 4.62 1dfoA1 THR 227 HB 0.05 -0.01 0.01 -0.04 4.32 4.33 1dfoA1 THR 227 HG23 0.03 0.01 -0.30 -0.04 1.22 0.92 1dfoA1 HIS 228 H -0.24 -0.09 -0.09 -0.55 8.41 7.45 1dfoA1 HIS 228 HA 0.00 0.34 0.74 -0.75 4.63 4.96 1dfoA1 HIS 228 HB2 -0.01 0.07 0.01 -0.04 3.26 3.29 1dfoA1 HIS 228 HB3 -0.01 0.09 -0.69 -0.04 3.20 2.55 1dfoA1 HIS 228 HD2 -0.04 0.17 -0.07 -0.04 6.97 6.99 1dfoA1 HIS 228 HE1 -0.01 -0.15 0.09 -0.04 7.75 7.63 1dfoA1 LYS 229 H -0.24 -0.02 -0.27 -0.55 8.42 7.34 1dfoA1 LYS 229 HA -0.13 0.43 0.67 -0.75 4.32 4.54 1dfoA1 LYS 229 HB2 -0.29 0.02 0.22 -0.04 1.87 1.78 1dfoA1 LYS 229 HB3 -0.32 0.13 0.19 -0.04 1.79 1.75 1dfoA1 LYS 229 HG2 -0.32 0.36 0.02 -0.04 1.46 1.48 1dfoA1 LYS 229 HG3 -0.59 -0.21 -0.09 -0.04 1.46 0.53 1dfoA1 LYS 229 HD2 -0.50 -0.06 -0.33 -0.04 1.69 0.76 1dfoA1 LYS 229 HD3 -1.08 0.08 -0.01 -0.04 1.68 0.62 1dfoA1 LYS 229 HE2 -0.28 -0.05 -0.04 -0.04 2.99 2.58 1dfoA1 LYS 229 HE3 -0.24 0.08 -0.00 -0.04 2.99 2.79 1dfoA1 THR 230 H -0.20 0.22 0.17 -0.55 8.28 7.92 1dfoA1 THR 230 HA -0.04 0.22 0.41 -0.75 4.39 4.23 1dfoA1 THR 230 HB -0.12 0.01 0.11 -0.04 4.32 4.28 1dfoA1 THR 230 HG23 -0.52 0.01 0.16 -0.04 1.22 0.84 1dfoA1 LEU 231 H 0.01 -0.06 -0.52 -0.55 8.37 7.25 1dfoA1 LEU 231 HA 0.32 0.16 0.40 -0.75 4.35 4.47 1dfoA1 LEU 231 HB2 0.08 -0.14 -0.07 -0.04 1.64 1.47 1dfoA1 LEU 231 HB3 0.06 0.07 -0.21 -0.04 1.64 1.52 1dfoA1 LEU 231 HG 0.06 0.05 -0.06 -0.04 1.64 1.65 1dfoA1 LEU 231 HD13 0.16 0.02 -0.12 -0.04 0.93 0.96 1dfoA1 LEU 231 HD23 0.18 -0.02 -0.10 -0.04 0.89 0.92 1dfoA1 ALA 232 H 0.09 0.30 -0.76 -0.55 8.40 7.48 1dfoA1 ALA 232 HA 0.08 0.08 0.06 -0.75 4.34 3.81 1dfoA1 ALA 232 HB3 0.17 0.04 -0.10 -0.04 1.41 1.49 1dfoA1 GLY 233 H 0.07 0.36 -0.23 -0.55 8.43 8.08 1dfoA1 GLY 233 HA2 0.04 0.05 0.78 -0.51 4.01 4.37 1dfoA1 GLY 233 HA3 0.04 0.02 0.28 -0.51 4.01 3.84 1dfoA1 PRO 234 HA 0.02 0.07 0.41 -0.51 4.44 4.43 1dfoA1 PRO 234 HB2 -0.02 0.07 -0.04 -0.04 2.28 2.24 1dfoA1 PRO 234 HB3 -0.00 0.01 0.02 -0.04 2.02 2.00 1dfoA1 PRO 234 HG2 0.02 -0.00 -0.24 -0.04 2.03 1.77 1dfoA1 PRO 234 HG3 -0.01 0.03 -0.22 -0.04 2.03 1.79 1dfoA1 PRO 234 HD2 0.03 0.11 0.03 -0.04 3.68 3.81 1dfoA1 PRO 234 HD3 0.02 0.16 -0.03 -0.04 3.65 3.75 1dfoA1 ARG 235 H -0.06 0.13 0.11 -0.55 8.46 8.09 1dfoA1 ARG 235 HA -0.29 -0.05 0.51 -0.75 4.34 3.76 1dfoA1 ARG 235 HB2 -0.17 0.03 0.17 -0.04 1.90 1.89 1dfoA1 ARG 235 HB3 -0.50 -0.06 0.08 -0.04 1.80 1.28 1dfoA1 ARG 235 HG2 -0.28 0.06 0.04 -0.04 1.67 1.44 1dfoA1 ARG 235 HG3 -0.12 0.00 0.11 -0.04 1.67 1.63 1dfoA1 ARG 235 HD2 -0.10 0.05 0.03 -0.04 3.22 3.15 1dfoA1 ARG 235 HD3 -0.14 -0.01 0.04 -0.04 3.22 3.07 1dfoA1 GLY 236 H 0.33 0.02 0.29 -0.55 8.43 8.52 1dfoA1 GLY 236 HA2 0.05 0.31 0.18 -0.51 4.01 4.05 1dfoA1 GLY 236 HA3 0.05 0.20 0.25 -0.51 4.01 3.99 1dfoA1 GLY 237 H 0.05 0.67 -0.15 -0.55 8.43 8.46 1dfoA1 GLY 237 HA2 0.05 0.13 0.84 -0.51 4.01 4.52 1dfoA1 GLY 237 HA3 0.06 0.03 0.04 -0.51 4.01 3.63 1dfoA1 LEU 238 H 0.02 0.24 0.29 -0.55 8.37 8.37 1dfoA1 LEU 238 HA -0.01 0.27 0.75 -0.75 4.35 4.61 1dfoA1 LEU 238 HB2 -0.01 0.03 -0.52 -0.04 1.64 1.10 1dfoA1 LEU 238 HB3 -0.05 -0.10 -0.13 -0.04 1.64 1.32 1dfoA1 LEU 238 HG -0.05 0.02 -0.21 -0.04 1.64 1.36 1dfoA1 LEU 238 HD13 -0.01 0.05 -0.06 -0.04 0.93 0.87 1dfoA1 LEU 238 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.66 1dfoA1 ILE 239 H -0.03 0.56 0.35 -0.55 8.25 8.59 1dfoA1 ILE 239 HA 0.01 0.23 1.19 -0.75 4.18 4.86 1dfoA1 ILE 239 HB 0.07 -0.09 0.13 -0.04 1.89 1.96 1dfoA1 ILE 239 HG12 0.04 0.03 -0.04 -0.04 1.49 1.48 1dfoA1 ILE 239 HG13 0.04 -0.12 -0.20 -0.04 1.21 0.88 1dfoA1 ILE 239 HG23 0.11 0.02 -0.09 -0.04 0.93 0.93 1dfoA1 ILE 239 HD13 0.06 0.01 -0.05 -0.04 0.88 0.85 1dfoA1 LEU 240 H -0.00 0.88 0.39 -0.55 8.37 9.09 1dfoA1 LEU 240 HA -0.03 0.33 0.98 -0.75 4.35 4.87 1dfoA1 LEU 240 HB2 -0.11 -0.08 -0.06 -0.04 1.64 1.34 1dfoA1 LEU 240 HB3 -0.05 0.05 0.02 -0.04 1.64 1.63 1dfoA1 LEU 240 HG -0.13 -0.15 -0.58 -0.04 1.64 0.74 1dfoA1 LEU 240 HD13 -0.47 -0.01 -0.20 -0.04 0.93 0.22 1dfoA1 LEU 240 HD23 -0.01 0.04 -0.11 -0.04 0.89 0.76 1dfoA1 ALA 241 H 0.05 0.50 0.32 -0.55 8.40 8.72 1dfoA1 ALA 241 HA 0.05 0.16 0.52 -0.75 4.34 4.32 1dfoA1 ALA 241 HB3 0.06 0.02 -0.04 -0.04 1.41 1.42 1dfoA1 LYS 242 H 0.09 0.51 0.18 -0.55 8.42 8.65 1dfoA1 LYS 242 HA 0.12 -0.10 0.86 -0.75 4.32 4.44 1dfoA1 LYS 242 HB2 0.03 -0.00 -0.15 -0.04 1.87 1.71 1dfoA1 LYS 242 HB3 0.01 0.22 0.01 -0.04 1.79 2.00 1dfoA1 LYS 242 HG2 0.03 -0.00 -0.10 -0.04 1.46 1.34 1dfoA1 LYS 242 HG3 0.05 -0.11 0.12 -0.04 1.46 1.48 1dfoA1 LYS 242 HD2 0.01 0.32 0.05 -0.04 1.69 2.03 1dfoA1 LYS 242 HD3 -0.02 -0.05 -0.08 -0.04 1.68 1.49 1dfoA1 LYS 242 HE2 0.00 -0.08 -0.01 -0.04 2.99 2.87 1dfoA1 LYS 242 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.92 1dfoA1 GLY 243 H 0.12 0.11 0.15 -0.55 8.43 8.26 1dfoA1 GLY 243 HA2 0.04 0.01 0.35 -0.51 4.01 3.90 1dfoA1 GLY 243 HA3 0.03 0.13 0.41 -0.51 4.01 4.07 1dfoA1 GLY 244 H 0.22 -0.06 -0.37 -0.55 8.43 7.68 1dfoA1 GLY 244 HA2 -0.07 0.19 0.68 -0.51 4.01 4.30 1dfoA1 GLY 244 HA3 -0.19 0.02 0.24 -0.51 4.01 3.58 1dfoA1 SER 245 H -0.27 0.10 0.16 -0.55 8.46 7.89 1dfoA1 SER 245 HA -0.23 0.23 0.62 -0.75 4.49 4.36 1dfoA1 SER 245 HB2 -0.13 -0.05 0.17 -0.04 3.95 3.91 1dfoA1 SER 245 HB3 -0.11 0.17 0.12 -0.04 3.93 4.07 1dfoA1 GLU 246 H -0.16 0.22 0.17 -0.55 8.60 8.28 1dfoA1 GLU 246 HA -0.14 0.13 0.40 -0.75 4.29 3.93 1dfoA1 GLU 247 H -0.12 0.06 -0.15 -0.55 8.60 7.85 1dfoA1 GLU 247 HA -0.05 0.11 0.38 -0.75 4.29 3.97 1dfoA1 LEU 248 H -0.19 0.03 -0.26 -0.55 8.37 7.40 1dfoA1 LEU 248 HA -0.10 0.14 0.39 -0.75 4.35 4.02 1dfoA1 LEU 248 HB2 -0.11 0.01 0.10 -0.04 1.64 1.60 1dfoA1 LEU 248 HB3 -0.32 0.04 0.10 -0.04 1.64 1.43 1dfoA1 LEU 248 HG -0.04 -0.01 -0.31 -0.04 1.64 1.24 1dfoA1 LEU 248 HD13 -0.16 0.01 -0.02 -0.04 0.93 0.72 1dfoA1 LEU 248 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1dfoA1 TYR 249 H -0.28 0.42 -0.27 -0.55 8.29 7.60 1dfoA1 TYR 249 HA -0.62 0.02 0.36 -0.75 4.56 3.57 1dfoA1 TYR 249 HB2 -0.15 0.09 0.07 -0.04 3.06 3.03 1dfoA1 TYR 249 HB3 -0.29 -0.03 -0.02 -0.04 2.98 2.60 1dfoA1 TYR 249 HD2 -0.27 -0.02 -0.20 -0.04 7.15 6.62 1dfoA1 TYR 249 HE2 -0.06 0.05 -0.16 -0.04 6.85 6.63 1dfoA1 LYS 250 H -0.03 0.48 -0.23 -0.55 8.42 8.09 1dfoA1 LYS 250 HA -0.00 0.01 0.43 -0.75 4.32 4.00 1dfoA1 LYS 251 H -0.05 0.50 -0.17 -0.55 8.42 8.15 1dfoA1 LYS 251 HA -0.03 0.02 0.38 -0.75 4.32 3.94 1dfoA1 LYS 251 HB2 -0.08 0.10 0.16 -0.04 1.87 2.00 1dfoA1 LYS 251 HB3 -0.07 0.07 0.00 -0.04 1.79 1.75 1dfoA1 LYS 251 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.38 1dfoA1 LYS 251 HG3 -0.05 0.09 0.07 -0.04 1.46 1.53 1dfoA1 LYS 251 HD2 -0.07 -0.09 -0.03 -0.04 1.69 1.47 1dfoA1 LYS 251 HD3 -0.06 0.29 0.05 -0.04 1.68 1.92 1dfoA1 LYS 251 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1dfoA1 LYS 251 HE3 -0.03 -0.11 -0.05 -0.04 2.99 2.76 1dfoA1 LEU 252 H -0.09 0.50 -0.17 -0.55 8.37 8.07 1dfoA1 LEU 252 HA -0.05 0.05 0.35 -0.75 4.35 3.95 1dfoA1 LEU 252 HB2 -0.19 0.08 0.08 -0.04 1.64 1.57 1dfoA1 LEU 252 HB3 0.02 -0.09 -0.08 -0.04 1.64 1.45 1dfoA1 LEU 252 HG -0.14 0.21 -0.01 -0.04 1.64 1.66 1dfoA1 LEU 252 HD13 -0.22 -0.03 -0.14 -0.04 0.93 0.50 1dfoA1 LEU 252 HD23 -0.13 -0.01 -0.09 -0.04 0.89 0.61 1dfoA1 ASN 253 H 0.00 0.58 -0.19 -0.55 8.53 8.38 1dfoA1 ASN 253 HA 0.11 -0.07 0.40 -0.75 4.76 4.44 1dfoA1 ASN 253 HB2 -0.07 0.14 0.19 -0.04 2.88 3.09 1dfoA1 ASN 253 HB3 -0.29 -0.02 0.00 -0.04 2.79 2.45 1dfoA1 ASN 253 HD21 -0.12 -0.05 -0.02 -0.04 7.03 6.80 1dfoA1 ASN 253 HD22 -0.19 0.00 -0.02 -0.04 7.74 7.49 1dfoA1 SER 254 H 0.04 0.56 -0.17 -0.55 8.46 8.34 1dfoA1 SER 254 HA 0.10 0.28 0.42 -0.75 4.49 4.53 1dfoA1 SER 254 HB2 0.01 0.11 0.11 -0.04 3.95 4.14 1dfoA1 SER 254 HB3 0.00 -0.07 -0.04 -0.04 3.93 3.78 1dfoA1 ALA 255 H 0.02 0.57 -0.22 -0.55 8.40 8.23 1dfoA1 ALA 255 HA 0.00 0.03 0.34 -0.75 4.34 3.96 1dfoA1 ALA 255 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1dfoA1 VAL 256 H 0.12 0.45 -0.29 -0.55 8.24 7.97 1dfoA1 VAL 256 HA 0.11 -0.03 0.45 -0.75 4.13 3.91 1dfoA1 VAL 256 HB 0.26 0.20 0.14 -0.04 2.12 2.68 1dfoA1 VAL 256 HG13 0.10 -0.05 -0.23 -0.04 0.97 0.74 1dfoA1 VAL 256 HG23 0.10 0.01 -0.03 -0.04 0.95 0.99 1dfoA1 PHE 257 H 0.26 0.71 0.03 -0.55 8.34 8.79 1dfoA1 PHE 257 HA 0.04 0.10 0.67 -0.75 4.62 4.66 1dfoA1 PHE 257 HB2 -0.02 0.04 -0.16 -0.04 3.15 2.97 1dfoA1 PHE 257 HB3 -0.00 -0.02 0.04 -0.04 3.06 3.03 1dfoA1 PHE 257 HD2 0.02 0.18 -0.08 -0.04 7.28 7.36 1dfoA1 PHE 257 HE2 -0.07 -0.03 -0.05 -0.04 7.38 7.20 1dfoA1 PHE 257 HZ -0.38 -0.03 -0.06 -0.04 7.32 6.81 1dfoA1 PRO 258 HA -0.94 0.15 0.33 -0.51 4.44 3.47 1dfoA1 PRO 258 HB2 -0.44 0.03 0.12 -0.04 2.28 1.95 1dfoA1 PRO 258 HB3 -1.23 -0.05 0.10 -0.04 2.02 0.79 1dfoA1 PRO 258 HG2 -0.24 0.08 -0.08 -0.04 2.03 1.74 1dfoA1 PRO 258 HG3 -0.31 -0.03 0.05 -0.04 2.03 1.71 1dfoA1 PRO 258 HD2 -0.16 0.12 0.33 -0.04 3.68 3.93 1dfoA1 PRO 258 HD3 -0.42 0.02 0.22 -0.04 3.65 3.43 1dfoA1 GLY 259 H -0.08 0.45 -0.23 -0.55 8.43 8.02 1dfoA1 GLY 259 HA2 -0.03 -0.03 0.35 -0.51 4.01 3.79 1dfoA1 GLY 259 HA3 0.01 0.12 0.31 -0.51 4.01 3.94 1dfoA1 GLY 260 H 0.09 0.32 -0.08 -0.55 8.43 8.22 1dfoA1 GLY 260 HA2 0.12 0.18 0.96 -0.51 4.01 4.76 1dfoA1 GLY 260 HA3 0.22 -0.09 0.29 -0.51 4.01 3.92 1dfoA1 GLN 261 H 0.11 0.38 0.12 -0.55 8.47 8.54 1dfoA1 GLN 261 HA 0.09 0.12 0.90 -0.75 4.36 4.72 1dfoA1 GLN 261 HB2 0.05 0.15 -0.05 -0.04 2.15 2.26 1dfoA1 GLN 261 HB3 -0.01 -0.08 -0.03 -0.04 2.02 1.86 1dfoA1 GLN 261 HG2 -0.03 0.00 -0.05 -0.04 2.40 2.27 1dfoA1 GLN 261 HG3 -0.01 0.01 -0.31 -0.04 2.39 2.04 1dfoA1 GLN 261 HE21 -0.50 0.31 -0.23 -0.04 6.97 6.51 1dfoA1 GLN 261 HE22 -0.29 0.13 -0.21 -0.04 7.69 7.28 1dfoA1 GLY 262 H 0.20 0.07 -0.01 -0.55 8.43 8.15 1dfoA1 GLY 262 HA2 0.35 0.22 0.82 -0.51 4.01 4.89 1dfoA1 GLY 262 HA3 0.21 -0.05 0.38 -0.51 4.01 4.04 1dfoA1 GLY 263 H 0.21 0.09 0.13 -0.55 8.43 8.32 1dfoA1 GLY 263 HA2 -0.07 0.08 0.47 -0.51 4.01 3.97 1dfoA1 GLY 263 HA3 -0.11 -0.01 0.34 -0.51 4.01 3.73 1dfoA1 PRO 264 HA 0.11 0.14 0.55 -0.51 4.44 4.73 1dfoA1 PRO 264 HB2 -0.05 -0.02 -0.05 -0.04 2.28 2.12 1dfoA1 PRO 264 HB3 -0.11 0.07 0.05 -0.04 2.02 2.00 1dfoA1 PRO 264 HG2 -0.10 -0.08 -0.04 -0.04 2.03 1.77 1dfoA1 PRO 264 HG3 -0.16 0.17 0.01 -0.04 2.03 2.01 1dfoA1 PRO 264 HD2 -0.16 -0.16 -0.03 -0.04 3.68 3.30 1dfoA1 PRO 264 HD3 -0.25 0.25 0.11 -0.04 3.65 3.72 1dfoA1 LEU 265 H 0.07 0.24 0.09 -0.55 8.37 8.22 1dfoA1 LEU 265 HA 0.03 0.22 0.77 -0.75 4.35 4.62 1dfoA1 LEU 265 HB2 -0.13 -0.01 0.27 -0.04 1.64 1.72 1dfoA1 LEU 265 HB3 -0.31 -0.03 0.14 -0.04 1.64 1.39 1dfoA1 LEU 265 HG 0.03 0.01 0.07 -0.04 1.64 1.71 1dfoA1 LEU 265 HD13 -0.16 0.01 0.08 -0.04 0.93 0.83 1dfoA1 LEU 265 HD23 -0.07 0.04 -0.07 -0.04 0.89 0.75 1dfoA1 MET 266 H 0.03 0.46 0.01 -0.55 8.47 8.43 1dfoA1 MET 266 HA -0.01 0.04 0.28 -0.75 4.52 4.08 1dfoA1 MET 266 HB2 0.03 0.25 0.09 -0.04 2.15 2.49 1dfoA1 MET 266 HB3 0.02 -0.08 0.01 -0.04 2.03 1.94 1dfoA1 MET 266 HG2 -0.05 0.17 -0.02 -0.04 2.63 2.70 1dfoA1 MET 266 HG3 -0.03 -0.04 -0.04 -0.04 2.56 2.42 1dfoA1 MET 266 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 1dfoA1 HIS 267 H 0.47 0.18 -0.35 -0.55 8.41 8.16 1dfoA1 HIS 267 HA -0.02 0.06 0.41 -0.75 4.63 4.32 1dfoA1 HIS 267 HB2 -0.02 0.19 0.03 -0.04 3.26 3.42 1dfoA1 HIS 267 HB3 -0.03 -0.14 -0.06 -0.04 3.20 2.92 1dfoA1 HIS 267 HD2 -0.03 0.35 0.10 -0.04 6.97 7.34 1dfoA1 HIS 267 HE1 -0.08 0.05 0.06 -0.04 7.75 7.73 1dfoA1 VAL 268 H -0.56 0.17 -0.26 -0.55 8.24 7.05 1dfoA1 VAL 268 HA -0.16 0.07 0.43 -0.75 4.13 3.72 1dfoA1 VAL 268 HB -0.20 0.13 0.15 -0.04 2.12 2.16 1dfoA1 VAL 268 HG13 -0.08 0.02 -0.07 -0.04 0.97 0.80 1dfoA1 VAL 268 HG23 -0.48 -0.01 0.07 -0.04 0.95 0.49 1dfoA1 ILE 269 H -0.08 0.43 -0.14 -0.55 8.25 7.92 1dfoA1 ILE 269 HA -0.03 0.10 0.38 -0.75 4.18 3.88 1dfoA1 ILE 269 HB -0.02 0.02 0.04 -0.04 1.89 1.89 1dfoA1 ILE 269 HG12 -0.02 0.23 -0.01 -0.04 1.49 1.65 1dfoA1 ILE 269 HG13 -0.04 0.07 -0.04 -0.04 1.21 1.16 1dfoA1 ILE 269 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1dfoA1 ILE 269 HD13 -0.03 -0.04 -0.17 -0.04 0.88 0.59 1dfoA1 ALA 270 H -0.01 0.45 -0.37 -0.55 8.40 7.92 1dfoA1 ALA 270 HA 0.00 0.02 0.42 -0.75 4.34 4.02 1dfoA1 ALA 270 HB3 0.01 0.05 0.09 -0.04 1.41 1.53 1dfoA1 GLY 271 H -0.02 0.34 -0.39 -0.55 8.43 7.81 1dfoA1 GLY 271 HA2 -0.00 -0.02 0.45 -0.51 4.01 3.93 1dfoA1 GLY 271 HA3 -0.01 0.09 0.34 -0.51 4.01 3.92 1dfoA1 LYS 272 H -0.02 0.43 -0.19 -0.55 8.42 8.08 1dfoA1 LYS 272 HA 0.00 0.01 0.39 -0.75 4.32 3.97 1dfoA1 LYS 272 HB2 -0.01 0.14 0.15 -0.04 1.87 2.12 1dfoA1 LYS 272 HB3 0.00 -0.03 -0.02 -0.04 1.79 1.70 1dfoA1 LYS 272 HG2 0.01 -0.06 -0.10 -0.04 1.46 1.28 1dfoA1 LYS 272 HG3 -0.01 0.17 -0.05 -0.04 1.46 1.52 1dfoA1 LYS 272 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1dfoA1 LYS 272 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1dfoA1 LYS 272 HE2 0.02 -0.17 -0.21 -0.04 2.99 2.60 1dfoA1 LYS 272 HE3 -0.01 -0.07 -0.18 -0.04 2.99 2.69 1dfoA1 ALA 273 H -0.01 0.49 -0.24 -0.55 8.40 8.10 1dfoA1 ALA 273 HA -0.01 0.03 0.33 -0.75 4.34 3.92 1dfoA1 ALA 273 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1dfoA1 VAL 274 H -0.01 0.47 -0.10 -0.55 8.24 8.05 1dfoA1 VAL 274 HA -0.02 0.05 0.45 -0.75 4.13 3.85 1dfoA1 VAL 274 HB -0.01 0.02 0.07 -0.04 2.12 2.16 1dfoA1 VAL 274 HG13 -0.00 0.04 -0.08 -0.04 0.97 0.88 1dfoA1 VAL 274 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86 1dfoA1 ALA 275 H -0.02 0.55 -0.19 -0.55 8.40 8.19 1dfoA1 ALA 275 HA -0.04 -0.01 0.44 -0.75 4.34 3.97 1dfoA1 ALA 275 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1dfoA1 LEU 276 H -0.04 0.62 -0.15 -0.55 8.37 8.24 1dfoA1 LEU 276 HA -0.12 0.05 0.40 -0.75 4.35 3.92 1dfoA1 LEU 276 HB2 -0.04 0.12 0.07 -0.04 1.64 1.75 1dfoA1 LEU 276 HB3 -0.06 -0.01 -0.12 -0.04 1.64 1.41 1dfoA1 LEU 276 HG -0.00 0.16 0.03 -0.04 1.64 1.79 1dfoA1 LEU 276 HD13 0.01 -0.05 -0.13 -0.04 0.93 0.72 1dfoA1 LEU 276 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 1dfoA1 LYS 277 H -0.07 0.29 -0.38 -0.55 8.42 7.71 1dfoA1 LYS 277 HA -0.08 0.08 0.51 -0.75 4.32 4.07 1dfoA1 LYS 277 HB2 -0.04 0.03 0.10 -0.04 1.87 1.91 1dfoA1 LYS 277 HB3 -0.04 0.11 0.16 -0.04 1.79 1.97 1dfoA1 LYS 277 HG2 -0.04 -0.02 -0.16 -0.04 1.46 1.21 1dfoA1 LYS 277 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.42 1dfoA1 LYS 277 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1dfoA1 LYS 277 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1dfoA1 LYS 277 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1dfoA1 LYS 277 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1dfoA1 GLU 278 H -0.10 0.48 -0.07 -0.55 8.60 8.37 1dfoA1 GLU 278 HA -0.07 -0.02 0.47 -0.75 4.29 3.91 1dfoA1 GLU 278 HB2 -0.11 0.19 0.16 -0.04 2.09 2.29 1dfoA1 GLU 278 HB3 -0.05 -0.05 0.10 -0.04 1.99 1.94 1dfoA1 GLU 278 HG2 -0.02 -0.08 0.07 -0.04 2.34 2.26 1dfoA1 GLU 278 HG3 -0.04 0.37 0.13 -0.04 2.34 2.76 1dfoA1 ALA 279 H -0.33 0.39 -0.36 -0.55 8.40 7.55 1dfoA1 ALA 279 HA -1.89 0.01 0.44 -0.75 4.34 2.15 1dfoA1 ALA 279 HB3 -0.65 0.04 0.08 -0.04 1.41 0.85 1dfoA1 MET 280 H -0.19 0.32 -0.68 -0.55 8.47 7.37 1dfoA1 MET 280 HA -0.08 0.17 0.70 -0.75 4.52 4.56 1dfoA1 MET 280 HB2 -0.08 0.18 0.14 -0.04 2.15 2.35 1dfoA1 MET 280 HB3 -0.05 -0.11 0.09 -0.04 2.03 1.92 1dfoA1 MET 280 HG2 -0.11 0.01 0.01 -0.04 2.63 2.50 1dfoA1 MET 280 HG3 -0.14 0.21 0.03 -0.04 2.56 2.61 1dfoA1 MET 280 HE3 -0.08 -0.01 -0.04 -0.04 2.10 1.94 1dfoA1 GLU 281 H -0.05 0.35 -0.20 -0.55 8.60 8.16 1dfoA1 GLU 281 HA 0.02 0.08 0.47 -0.75 4.29 4.11 1dfoA1 GLU 281 HB2 0.09 0.06 0.16 -0.04 2.09 2.35 1dfoA1 GLU 281 HB3 0.06 -0.16 0.14 -0.04 1.99 1.99 1dfoA1 GLU 281 HG2 -0.02 0.13 0.21 -0.04 2.34 2.62 1dfoA1 GLU 281 HG3 0.02 -0.05 0.11 -0.04 2.34 2.38 1dfoA1 PRO 282 HA 0.07 0.17 0.51 -0.51 4.44 4.68 1dfoA1 PRO 282 HB2 0.04 -0.02 0.09 -0.04 2.28 2.36 1dfoA1 PRO 282 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 1dfoA1 PRO 282 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 1dfoA1 PRO 282 HG3 0.03 0.13 0.13 -0.04 2.03 2.27 1dfoA1 PRO 282 HD2 0.04 0.03 0.27 -0.04 3.68 3.98 1dfoA1 PRO 282 HD3 0.03 0.21 0.29 -0.04 3.65 4.14 1dfoA1 GLU 283 H 0.08 0.16 -0.11 -0.55 8.60 8.18 1dfoA1 GLU 283 HA 0.08 0.05 0.40 -0.75 4.29 4.06 1dfoA1 GLU 283 HB2 0.09 0.05 0.00 -0.04 2.09 2.19 1dfoA1 GLU 283 HB3 0.07 0.06 0.06 -0.04 1.99 2.13 1dfoA1 GLU 283 HG2 0.04 0.05 0.04 -0.04 2.34 2.44 1dfoA1 GLU 283 HG3 0.05 -0.00 0.04 -0.04 2.34 2.39 1dfoA1 PHE 284 H 0.24 0.25 -0.53 -0.55 8.34 7.74 1dfoA1 PHE 284 HA 0.14 0.03 0.41 -0.75 4.62 4.44 1dfoA1 PHE 284 HB2 0.03 0.05 0.11 -0.04 3.15 3.30 1dfoA1 PHE 284 HB3 0.04 0.31 -0.01 -0.04 3.06 3.36 1dfoA1 PHE 284 HD2 0.04 0.05 -0.08 -0.04 7.28 7.25 1dfoA1 PHE 284 HE2 0.07 0.03 -0.03 -0.04 7.38 7.40 1dfoA1 PHE 284 HZ 0.09 -0.06 0.06 -0.04 7.32 7.37 1dfoA1 LYS 285 H 0.17 0.32 -0.28 -0.55 8.42 8.08 1dfoA1 LYS 285 HA 0.03 0.06 0.50 -0.75 4.32 4.16 1dfoA1 LYS 285 HB2 0.10 0.09 0.16 -0.04 1.87 2.18 1dfoA1 LYS 285 HB3 0.07 0.09 0.19 -0.04 1.79 2.10 1dfoA1 LYS 285 HG2 0.03 -0.11 -0.08 -0.04 1.46 1.26 1dfoA1 LYS 285 HG3 0.05 0.15 0.19 -0.04 1.46 1.81 1dfoA1 LYS 285 HD2 0.06 0.04 0.07 -0.04 1.69 1.82 1dfoA1 LYS 285 HD3 0.04 -0.09 0.04 -0.04 1.68 1.63 1dfoA1 LYS 285 HE2 0.05 0.36 0.10 -0.04 2.99 3.45 1dfoA1 LYS 285 HE3 0.04 -0.08 0.03 -0.04 2.99 2.93 1dfoA1 THR 286 H 0.06 0.35 -0.07 -0.55 8.28 8.08 1dfoA1 THR 286 HA 0.01 0.04 0.47 -0.75 4.39 4.16 1dfoA1 THR 286 HB 0.03 -0.05 0.09 -0.04 4.32 4.35 1dfoA1 THR 286 HG23 0.04 0.05 0.05 -0.04 1.22 1.32 1dfoA1 TYR 287 H 0.09 0.40 -0.41 -0.55 8.29 7.82 1dfoA1 TYR 287 HA -0.05 0.03 0.43 -0.75 4.56 4.22 1dfoA1 TYR 287 HB2 -0.05 0.02 0.09 -0.04 3.06 3.08 1dfoA1 TYR 287 HB3 -0.23 0.16 0.23 -0.04 2.98 3.10 1dfoA1 TYR 287 HD2 -0.40 0.07 -0.04 -0.04 7.15 6.74 1dfoA1 TYR 287 HE2 -0.09 0.01 -0.11 -0.04 6.85 6.61 1dfoA1 GLN 288 H -0.29 0.58 -0.07 -0.55 8.47 8.15 1dfoA1 GLN 288 HA -0.60 -0.02 0.37 -0.75 4.36 3.36 1dfoA1 GLN 288 HB2 -0.17 0.16 0.13 -0.04 2.15 2.24 1dfoA1 GLN 288 HB3 -0.16 -0.14 0.01 -0.04 2.02 1.68 1dfoA1 GLN 288 HG2 -0.70 0.31 0.09 -0.04 2.40 2.06 1dfoA1 GLN 288 HG3 -0.21 0.17 -0.09 -0.04 2.39 2.22 1dfoA1 GLN 288 HE21 -0.06 0.22 0.05 -0.04 6.97 7.14 1dfoA1 GLN 288 HE22 -1.28 0.08 -0.01 -0.04 7.69 6.45 1dfoA1 GLN 289 H -0.11 0.41 -0.39 -0.55 8.47 7.84 1dfoA1 GLN 289 HA -0.04 0.02 0.45 -0.75 4.36 4.04 1dfoA1 GLN 289 HB2 -0.02 0.16 0.18 -0.04 2.15 2.42 1dfoA1 GLN 289 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.90 1dfoA1 GLN 289 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.34 1dfoA1 GLN 289 HG3 -0.02 0.21 0.09 -0.04 2.39 2.62 1dfoA1 GLN 289 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 1dfoA1 GLN 289 HE22 0.02 0.07 -0.03 -0.04 7.69 7.70 1dfoA1 GLN 290 H -0.08 0.57 -0.13 -0.55 8.47 8.28 1dfoA1 GLN 290 HA -0.02 -0.06 0.47 -0.75 4.36 3.99 1dfoA1 GLN 290 HB2 -0.02 0.21 0.22 -0.04 2.15 2.52 1dfoA1 GLN 290 HB3 0.00 0.02 -0.03 -0.04 2.02 1.97 1dfoA1 GLN 290 HG2 0.02 0.01 0.07 -0.04 2.40 2.46 1dfoA1 GLN 290 HG3 0.05 0.08 0.05 -0.04 2.39 2.52 1dfoA1 GLN 290 HE21 0.01 -0.19 0.08 -0.04 6.97 6.83 1dfoA1 GLN 290 HE22 0.02 0.06 0.04 -0.04 7.69 7.77 1dfoA1 VAL 291 H -0.25 0.53 -0.25 -0.55 8.24 7.72 1dfoA1 VAL 291 HA -0.09 0.01 0.30 -0.75 4.13 3.60 1dfoA1 VAL 291 HB -0.27 0.22 0.17 -0.04 2.12 2.19 1dfoA1 VAL 291 HG13 -0.05 -0.05 -0.20 -0.04 0.97 0.63 1dfoA1 VAL 291 HG23 -0.63 0.09 -0.02 -0.04 0.95 0.34 1dfoA1 ALA 292 H -0.07 0.55 -0.18 -0.55 8.40 8.15 1dfoA1 ALA 292 HA 0.03 0.11 0.29 -0.75 4.34 4.02 1dfoA1 ALA 292 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1dfoA1 LYS 293 H -0.02 0.61 -0.11 -0.55 8.42 8.34 1dfoA1 LYS 293 HA -0.00 0.01 0.43 -0.75 4.32 4.00 1dfoA1 LYS 293 HB2 -0.01 0.12 0.23 -0.04 1.87 2.16 1dfoA1 LYS 293 HB3 -0.01 -0.13 0.01 -0.04 1.79 1.63 1dfoA1 LYS 293 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.42 1dfoA1 LYS 293 HG3 -0.01 0.11 0.06 -0.04 1.46 1.59 1dfoA1 LYS 293 HD2 -0.00 -0.08 0.02 -0.04 1.69 1.58 1dfoA1 LYS 293 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 1dfoA1 LYS 293 HE2 -0.01 0.05 -0.10 -0.04 2.99 2.90 1dfoA1 LYS 293 HE3 -0.01 0.00 -0.10 -0.04 2.99 2.85 1dfoA1 ASN 294 H -0.00 0.92 -0.09 -0.55 8.53 8.81 1dfoA1 ASN 294 HA 0.02 -0.11 0.32 -0.75 4.76 4.23 1dfoA1 ASN 294 HB2 0.02 0.18 0.07 -0.04 2.88 3.11 1dfoA1 ASN 294 HB3 0.05 -0.08 -0.11 -0.04 2.79 2.60 1dfoA1 ASN 294 HD21 0.06 0.32 -0.20 -0.04 7.03 7.17 1dfoA1 ASN 294 HD22 0.04 -0.02 -0.18 -0.04 7.74 7.55 1dfoA1 ALA 295 H 0.03 0.52 -0.32 -0.55 8.40 8.09 1dfoA1 ALA 295 HA 0.15 -0.02 0.32 -0.75 4.34 4.04 1dfoA1 ALA 295 HB3 0.09 0.04 0.03 -0.04 1.41 1.54 1dfoA1 LYS 296 H 0.01 0.51 -0.17 -0.55 8.42 8.22 1dfoA1 LYS 296 HA -0.07 -0.01 0.44 -0.75 4.32 3.94 1dfoA1 LYS 296 HB2 -0.01 0.15 0.20 -0.04 1.87 2.17 1dfoA1 LYS 296 HB3 -0.03 -0.08 0.03 -0.04 1.79 1.66 1dfoA1 LYS 296 HG2 -0.03 -0.03 0.11 -0.04 1.46 1.46 1dfoA1 LYS 296 HG3 -0.01 0.15 0.07 -0.04 1.46 1.63 1dfoA1 LYS 296 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 1dfoA1 LYS 296 HD3 -0.02 -0.08 0.04 -0.04 1.68 1.59 1dfoA1 LYS 296 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1dfoA1 LYS 296 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.91 1dfoA1 ALA 297 H -0.01 0.55 -0.11 -0.55 8.40 8.28 1dfoA1 ALA 297 HA -0.03 -0.01 0.38 -0.75 4.34 3.93 1dfoA1 ALA 297 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 1dfoA1 MET 298 H 0.03 0.50 -0.37 -0.55 8.47 8.07 1dfoA1 MET 298 HA 0.07 0.02 0.40 -0.75 4.52 4.25 1dfoA1 MET 298 HB2 0.22 0.16 0.04 -0.04 2.15 2.53 1dfoA1 MET 298 HB3 0.36 -0.08 -0.07 -0.04 2.03 2.20 1dfoA1 MET 298 HG2 0.11 0.12 -0.07 -0.04 2.63 2.75 1dfoA1 MET 298 HG3 0.10 0.15 -0.05 -0.04 2.56 2.72 1dfoA1 MET 298 HE3 0.20 -0.01 -0.10 -0.04 2.10 2.14 1dfoA1 VAL 299 H -0.20 0.47 -0.21 -0.55 8.24 7.76 1dfoA1 VAL 299 HA -0.56 -0.01 0.33 -0.75 4.13 3.14 1dfoA1 VAL 299 HB -0.21 0.13 0.15 -0.04 2.12 2.14 1dfoA1 VAL 299 HG13 -0.24 -0.04 -0.15 -0.04 0.97 0.50 1dfoA1 VAL 299 HG23 -0.74 0.08 -0.08 -0.04 0.95 0.16 1dfoA1 GLU 300 H -0.08 0.52 -0.16 -0.55 8.60 8.33 1dfoA1 GLU 300 HA -0.04 0.01 0.37 -0.75 4.29 3.87 1dfoA1 GLU 300 HB2 -0.04 0.19 0.16 -0.04 2.09 2.36 1dfoA1 GLU 300 HB3 -0.03 -0.05 -0.02 -0.04 1.99 1.85 1dfoA1 GLU 300 HG2 -0.04 -0.04 0.05 -0.04 2.34 2.27 1dfoA1 GLU 300 HG3 -0.05 0.13 0.07 -0.04 2.34 2.45 1dfoA1 VAL 301 H -0.02 0.38 -0.18 -0.55 8.24 7.86 1dfoA1 VAL 301 HA -0.05 -0.01 0.34 -0.75 4.13 3.66 1dfoA1 VAL 301 HB -0.07 0.13 0.09 -0.04 2.12 2.23 1dfoA1 VAL 301 HG13 -0.18 -0.01 -0.23 -0.04 0.97 0.50 1dfoA1 VAL 301 HG23 -0.07 0.07 0.10 -0.04 0.95 1.01 1dfoA1 PHE 302 H 0.16 0.50 -0.19 -0.55 8.34 8.26 1dfoA1 PHE 302 HA 0.02 0.00 0.30 -0.75 4.62 4.19 1dfoA1 PHE 302 HB2 -0.17 0.12 0.10 -0.04 3.15 3.16 1dfoA1 PHE 302 HB3 -0.00 -0.04 -0.16 -0.04 3.06 2.82 1dfoA1 PHE 302 HD2 -0.10 0.19 -0.07 -0.04 7.28 7.26 1dfoA1 PHE 302 HE2 -0.07 -0.03 -0.10 -0.04 7.38 7.13 1dfoA1 PHE 302 HZ -0.01 -0.03 -0.11 -0.04 7.32 7.12 1dfoA1 LEU 303 H 0.07 0.59 -0.18 -0.55 8.37 8.31 1dfoA1 LEU 303 HA 0.08 0.14 0.53 -0.75 4.35 4.34 1dfoA1 LEU 303 HB2 -0.00 0.11 0.19 -0.04 1.64 1.90 1dfoA1 LEU 303 HB3 0.01 -0.08 0.04 -0.04 1.64 1.57 1dfoA1 LEU 303 HG -0.03 0.13 0.03 -0.04 1.64 1.74 1dfoA1 LEU 303 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 1dfoA1 LEU 303 HD23 0.01 0.03 0.07 -0.04 0.89 0.96 1dfoA1 GLU 304 H 0.01 0.65 0.02 -0.55 8.60 8.74 1dfoA1 GLU 304 HA 0.00 -0.01 0.41 -0.75 4.29 3.93 1dfoA1 GLU 304 HB2 -0.02 0.11 0.17 -0.04 2.09 2.31 1dfoA1 GLU 304 HB3 -0.01 -0.06 -0.00 -0.04 1.99 1.87 1dfoA1 GLU 304 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1dfoA1 GLU 304 HG3 -0.01 0.12 0.04 -0.04 2.34 2.44 1dfoA1 ARG 305 H 0.03 0.61 -0.23 -0.55 8.46 8.32 1dfoA1 ARG 305 HA 0.03 0.02 0.44 -0.75 4.34 4.07 1dfoA1 ARG 305 HB2 0.09 0.06 0.04 -0.04 1.90 2.05 1dfoA1 ARG 305 HB3 0.16 -0.06 0.09 -0.04 1.80 1.94 1dfoA1 ARG 305 HG2 -0.05 0.10 0.01 -0.04 1.67 1.69 1dfoA1 ARG 305 HG3 -0.12 -0.07 -0.07 -0.04 1.67 1.37 1dfoA1 ARG 305 HD2 0.00 0.03 -0.05 -0.04 3.22 3.16 1dfoA1 ARG 305 HD3 -0.02 -0.06 -0.05 -0.04 3.22 3.05 1dfoA1 GLY 306 H 0.05 0.42 -0.79 -0.55 8.43 7.56 1dfoA1 GLY 306 HA2 -0.03 0.01 0.27 -0.51 4.01 3.75 1dfoA1 GLY 306 HA3 -0.11 0.03 0.54 -0.51 4.01 3.96 1dfoA1 TYR 307 H 0.24 0.68 0.11 -0.55 8.29 8.77 1dfoA1 TYR 307 HA 0.06 0.15 0.95 -0.75 4.56 4.97 1dfoA1 TYR 307 HB2 0.29 0.07 -0.04 -0.04 3.06 3.34 1dfoA1 TYR 307 HB3 0.22 -0.06 -0.13 -0.04 2.98 2.97 1dfoA1 TYR 307 HD2 0.07 -0.00 -0.18 -0.04 7.15 6.99 1dfoA1 TYR 307 HE2 0.02 0.00 -0.08 -0.04 6.85 6.75 1dfoA1 LYS 308 H 0.13 0.20 0.15 -0.55 8.42 8.34 1dfoA1 LYS 308 HA 0.04 0.12 0.63 -0.75 4.32 4.37 1dfoA1 LYS 308 HB2 0.02 0.04 0.10 -0.04 1.87 1.99 1dfoA1 LYS 308 HB3 0.05 0.12 0.27 -0.04 1.79 2.19 1dfoA1 LYS 308 HG2 0.01 -0.10 -0.31 -0.04 1.46 1.01 1dfoA1 LYS 308 HG3 0.01 0.06 -0.03 -0.04 1.46 1.45 1dfoA1 LYS 308 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 1dfoA1 LYS 308 HD3 0.01 -0.09 0.02 -0.04 1.68 1.58 1dfoA1 LYS 308 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.81 1dfoA1 LYS 308 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 1dfoA1 VAL 309 H 0.02 0.25 0.17 -0.55 8.24 8.13 1dfoA1 VAL 309 HA 0.01 0.29 1.05 -0.75 4.13 4.72 1dfoA1 VAL 309 HB -0.07 -0.04 0.07 -0.04 2.12 2.05 1dfoA1 VAL 309 HG13 -0.12 0.03 -0.14 -0.04 0.97 0.70 1dfoA1 VAL 309 HG23 -0.11 0.04 -0.18 -0.04 0.95 0.66 1dfoA1 VAL 310 H -0.01 0.36 0.20 -0.55 8.24 8.24 1dfoA1 VAL 310 HA -0.04 -0.00 0.42 -0.75 4.13 3.75 1dfoA1 VAL 310 HB -0.06 -0.04 0.20 -0.04 2.12 2.18 1dfoA1 VAL 310 HG13 -0.08 0.02 0.01 -0.04 0.97 0.87 1dfoA1 VAL 310 HG23 -0.04 0.01 0.03 -0.04 0.95 0.92 1dfoA1 SER 311 H -0.07 0.12 0.21 -0.55 8.46 8.17 1dfoA1 SER 311 HA -0.14 0.18 0.52 -0.75 4.49 4.29 1dfoA1 SER 311 HB2 -0.22 0.33 0.35 -0.04 3.95 4.37 1dfoA1 SER 311 HB3 -0.44 -0.06 0.18 -0.04 3.93 3.57 1dfoA1 GLY 312 H -0.04 0.51 -0.23 -0.55 8.43 8.12 1dfoA1 GLY 312 HA2 -0.03 0.02 0.37 -0.51 4.01 3.86 1dfoA1 GLY 312 HA3 0.00 0.00 0.39 -0.51 4.01 3.89 1dfoA1 GLY 313 H -0.08 0.27 -0.54 -0.55 8.43 7.53 1dfoA1 GLY 313 HA2 -0.12 0.02 0.28 -0.51 4.01 3.69 1dfoA1 GLY 313 HA3 -0.06 0.06 0.41 -0.51 4.01 3.91 1dfoA1 THR 314 H -0.07 0.27 0.17 -0.55 8.28 8.11 1dfoA1 THR 314 HA -0.10 0.13 0.74 -0.75 4.39 4.40 1dfoA1 THR 314 HB -0.01 0.06 -0.12 -0.04 4.32 4.22 1dfoA1 THR 314 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.95 1dfoA1 ASP 315 H -0.05 0.73 0.35 -0.55 8.40 8.87 1dfoA1 ASP 315 HA 0.01 0.18 0.87 -0.75 4.63 4.95 1dfoA1 ASP 315 HB2 -0.01 -0.02 0.01 -0.04 2.71 2.65 1dfoA1 ASP 315 HB3 0.00 0.00 0.17 -0.04 2.70 2.83 1dfoA1 ASN 316 H 0.03 0.08 0.07 -0.55 8.53 8.16 1dfoA1 ASN 316 HA 0.20 0.25 0.69 -0.75 4.76 5.14 1dfoA1 ASN 316 HB2 0.34 -0.21 0.22 -0.04 2.88 3.19 1dfoA1 ASN 316 HB3 0.30 0.13 -0.05 -0.04 2.79 3.13 1dfoA1 ASN 316 HD21 -0.19 0.34 0.23 -0.04 7.03 7.37 1dfoA1 ASN 316 HD22 0.16 0.02 -0.08 -0.04 7.74 7.80 1dfoA1 HIS 317 H 0.46 0.10 0.14 -0.55 8.41 8.57 1dfoA1 HIS 317 HA 0.01 0.26 0.64 -0.75 4.63 4.79 1dfoA1 HIS 317 HB2 -0.01 -0.06 0.17 -0.04 3.26 3.32 1dfoA1 HIS 317 HB3 -0.02 0.02 0.07 -0.04 3.20 3.23 1dfoA1 HIS 317 HD2 0.05 0.09 0.05 -0.04 6.97 7.11 1dfoA1 HIS 317 HE1 0.23 -0.12 -0.16 -0.04 7.75 7.65 1dfoA1 LEU 318 H -0.30 0.03 -0.07 -0.55 8.37 7.49 1dfoA1 LEU 318 HA -0.23 0.43 1.18 -0.75 4.35 4.98 1dfoA1 LEU 318 HB2 -0.29 0.00 0.08 -0.04 1.64 1.39 1dfoA1 LEU 318 HB3 -0.46 -0.05 -0.11 -0.04 1.64 0.98 1dfoA1 LEU 318 HG -0.47 -0.10 -0.06 -0.04 1.64 0.97 1dfoA1 LEU 318 HD13 -0.19 0.01 -0.63 -0.04 0.93 0.07 1dfoA1 LEU 318 HD23 -0.25 -0.01 -0.13 -0.04 0.89 0.46 1dfoA1 PHE 319 H -0.45 0.47 0.34 -0.55 8.34 8.14 1dfoA1 PHE 319 HA -0.18 0.02 0.43 -0.75 4.62 4.13 1dfoA1 PHE 319 HB2 -0.16 0.05 0.05 -0.04 3.15 3.05 1dfoA1 PHE 319 HB3 -0.15 0.15 -0.14 -0.04 3.06 2.88 1dfoA1 PHE 319 HD2 -0.20 0.03 -0.42 -0.04 7.28 6.64 1dfoA1 PHE 319 HE2 -0.55 0.01 -0.19 -0.04 7.38 6.61 1dfoA1 PHE 319 HZ -0.34 0.01 -0.20 -0.04 7.32 6.76 1dfoA1 LEU 320 H 0.02 0.22 0.21 -0.55 8.37 8.28 1dfoA1 LEU 320 HA -0.12 0.26 1.08 -0.75 4.35 4.81 1dfoA1 LEU 320 HB2 -0.05 -0.05 0.18 -0.04 1.64 1.67 1dfoA1 LEU 320 HB3 -0.05 -0.01 -0.04 -0.04 1.64 1.51 1dfoA1 LEU 320 HG -0.09 -0.06 -0.12 -0.04 1.64 1.33 1dfoA1 LEU 320 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 1dfoA1 LEU 320 HD23 -0.08 0.01 -0.12 -0.04 0.89 0.66 1dfoA1 VAL 321 H -0.07 0.60 0.32 -0.55 8.24 8.53 1dfoA1 VAL 321 HA 0.03 0.32 1.07 -0.75 4.13 4.79 1dfoA1 VAL 321 HB -0.05 -0.10 0.17 -0.04 2.12 2.10 1dfoA1 VAL 321 HG13 0.14 0.02 -0.21 -0.04 0.97 0.88 1dfoA1 VAL 321 HG23 -0.28 0.02 -0.21 -0.04 0.95 0.44 1dfoA1 ASP 322 H 0.03 0.49 0.23 -0.55 8.40 8.60 1dfoA1 ASP 322 HA 0.01 0.05 0.70 -0.75 4.63 4.64 1dfoA1 ASP 322 HB2 -0.00 -0.03 0.10 -0.04 2.71 2.74 1dfoA1 ASP 322 HB3 0.02 0.01 0.19 -0.04 2.70 2.88 1dfoA1 LEU 323 H 0.03 0.77 0.51 -0.55 8.37 9.13 1dfoA1 LEU 323 HA 0.10 0.19 0.86 -0.75 4.35 4.75 1dfoA1 LEU 323 HB2 0.05 0.05 -0.15 -0.04 1.64 1.55 1dfoA1 LEU 323 HB3 0.06 -0.02 0.03 -0.04 1.64 1.67 1dfoA1 LEU 323 HG 0.16 0.04 -0.08 -0.04 1.64 1.72 1dfoA1 LEU 323 HD13 0.18 0.07 -0.32 -0.04 0.93 0.82 1dfoA1 LEU 323 HD23 0.05 -0.03 -0.24 -0.04 0.89 0.63 1dfoA1 VAL 324 H 0.02 0.10 -0.02 -0.55 8.24 7.80 1dfoA1 VAL 324 HA 0.02 0.09 0.48 -0.75 4.13 3.97 1dfoA1 VAL 324 HB 0.01 -0.02 0.12 -0.04 2.12 2.19 1dfoA1 VAL 324 HG13 0.01 0.02 -0.04 -0.04 0.97 0.91 1dfoA1 VAL 324 HG23 0.01 0.01 0.13 -0.04 0.95 1.05 1dfoA1 ASP 325 H 0.01 0.12 -0.11 -0.55 8.40 7.87 1dfoA1 ASP 325 HA -0.00 0.09 0.44 -0.75 4.63 4.40 1dfoA1 ASP 325 HB2 -0.02 0.05 0.11 -0.04 2.71 2.81 1dfoA1 ASP 325 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.70 1dfoA1 LYS 326 H 0.02 0.18 -0.57 -0.55 8.42 7.49 1dfoA1 LYS 326 HA -0.01 0.18 0.70 -0.75 4.32 4.43 1dfoA1 LYS 326 HB2 0.07 0.02 0.04 -0.04 1.87 1.96 1dfoA1 LYS 326 HB3 0.05 0.04 0.10 -0.04 1.79 1.94 1dfoA1 LYS 326 HG2 -0.02 -0.14 -0.05 -0.04 1.46 1.21 1dfoA1 LYS 326 HG3 0.09 -0.01 -0.01 -0.04 1.46 1.49 1dfoA1 LYS 326 HD2 -0.15 0.03 -0.00 -0.04 1.69 1.53 1dfoA1 LYS 326 HD3 -0.11 0.03 -0.07 -0.04 1.68 1.48 1dfoA1 LYS 326 HE2 -0.28 -0.06 0.02 -0.04 2.99 2.64 1dfoA1 LYS 326 HE3 -0.99 -0.05 -0.04 -0.04 2.99 1.86 1dfoA1 ASN 327 H 0.01 0.36 -0.27 -0.55 8.53 8.09 1dfoA1 ASN 327 HA 0.01 0.01 0.35 -0.75 4.76 4.38 1dfoA1 ASN 327 HB2 0.01 0.20 -0.09 -0.04 2.88 2.96 1dfoA1 ASN 327 HB3 0.01 -0.09 0.23 -0.04 2.79 2.90 1dfoA1 ASN 327 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.91 1dfoA1 ASN 327 HD22 0.00 0.05 -0.15 -0.04 7.74 7.60 1dfoA1 LEU 328 H 0.03 0.38 -0.02 -0.55 8.37 8.21 1dfoA1 LEU 328 HA 0.03 0.15 0.86 -0.75 4.35 4.63 1dfoA1 LEU 328 HB2 0.06 -0.03 -0.07 -0.04 1.64 1.56 1dfoA1 LEU 328 HB3 0.04 -0.07 -0.05 -0.04 1.64 1.53 1dfoA1 LEU 328 HG 0.05 0.26 -0.34 -0.04 1.64 1.58 1dfoA1 LEU 328 HD13 0.10 0.00 -0.04 -0.04 0.93 0.96 1dfoA1 LEU 328 HD23 0.04 0.00 0.03 -0.04 0.89 0.92 1dfoA1 THR 329 H 0.02 0.12 0.16 -0.55 8.28 8.03 1dfoA1 THR 329 HA 0.01 0.25 0.93 -0.75 4.39 4.83 1dfoA1 THR 329 HB -0.00 0.13 0.11 -0.04 4.32 4.52 1dfoA1 THR 329 HG23 0.01 0.02 -0.04 -0.04 1.22 1.18 1dfoA1 GLY 330 H -0.01 0.45 -0.17 -0.55 8.43 8.15 1dfoA1 GLY 330 HA2 -0.01 0.04 0.26 -0.51 4.01 3.79 1dfoA1 GLY 330 HA3 -0.03 0.12 0.37 -0.51 4.01 3.97 1dfoA1 LYS 331 H -0.04 0.31 -0.15 -0.55 8.42 7.98 1dfoA1 LYS 331 HA -0.09 0.05 0.43 -0.75 4.32 3.95 1dfoA1 LYS 331 HB2 -0.10 0.15 0.25 -0.04 1.87 2.13 1dfoA1 LYS 331 HB3 -0.04 -0.08 0.08 -0.04 1.79 1.71 1dfoA1 LYS 331 HG2 -0.05 -0.02 -0.07 -0.04 1.46 1.27 1dfoA1 LYS 331 HG3 -0.17 0.02 0.10 -0.04 1.46 1.38 1dfoA1 LYS 331 HD2 -0.08 0.08 0.05 -0.04 1.69 1.69 1dfoA1 LYS 331 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.60 1dfoA1 LYS 331 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1dfoA1 LYS 331 HE3 -0.03 0.02 0.02 -0.04 2.99 2.95 1dfoA1 GLU 332 H -0.01 0.11 -0.25 -0.55 8.60 7.91 1dfoA1 GLU 332 HA -0.00 0.09 0.47 -0.75 4.29 4.09 1dfoA1 GLU 332 HB2 0.01 0.04 0.20 -0.04 2.09 2.29 1dfoA1 GLU 332 HB3 0.01 0.08 -0.00 -0.04 1.99 2.04 1dfoA1 GLU 332 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1dfoA1 GLU 332 HG3 0.01 -0.09 0.07 -0.04 2.34 2.28 1dfoA1 ALA 333 H 0.01 0.46 -0.05 -0.55 8.40 8.27 1dfoA1 ALA 333 HA 0.02 0.07 0.34 -0.75 4.34 4.01 1dfoA1 ALA 333 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 1dfoA1 ASP 334 H -0.02 0.62 -0.25 -0.55 8.40 8.20 1dfoA1 ASP 334 HA -0.02 -0.01 0.30 -0.75 4.63 4.15 1dfoA1 ASP 334 HB2 -0.04 -0.05 0.02 -0.04 2.71 2.60 1dfoA1 ASP 334 HB3 -0.05 0.12 0.14 -0.04 2.70 2.87 1dfoA1 ALA 335 H -0.02 0.44 -0.19 -0.55 8.40 8.08 1dfoA1 ALA 335 HA -0.01 0.01 0.45 -0.75 4.34 4.03 1dfoA1 ALA 335 HB3 -0.01 0.01 0.13 -0.04 1.41 1.51 1dfoA1 ALA 336 H 0.00 0.62 -0.09 -0.55 8.40 8.39 1dfoA1 ALA 336 HA 0.00 0.02 0.44 -0.75 4.34 4.04 1dfoA1 ALA 336 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 1dfoA1 LEU 337 H 0.00 0.65 -0.05 -0.55 8.37 8.43 1dfoA1 LEU 337 HA 0.01 -0.00 0.40 -0.75 4.35 4.00 1dfoA1 LEU 337 HB2 0.00 0.06 0.13 -0.04 1.64 1.79 1dfoA1 LEU 337 HB3 0.01 0.06 0.01 -0.04 1.64 1.69 1dfoA1 LEU 337 HG 0.02 0.04 0.02 -0.04 1.64 1.68 1dfoA1 LEU 337 HD13 0.03 -0.04 -0.15 -0.04 0.93 0.74 1dfoA1 LEU 337 HD23 0.05 0.00 -0.00 -0.04 0.89 0.89 1dfoA1 GLY 338 H -0.01 0.42 -0.32 -0.55 8.43 7.98 1dfoA1 GLY 338 HA2 -0.07 0.02 0.27 -0.51 4.01 3.72 1dfoA1 GLY 338 HA3 -0.02 0.03 0.28 -0.51 4.01 3.80 1dfoA1 ARG 339 H -0.02 0.44 -0.32 -0.55 8.46 8.02 1dfoA1 ARG 339 HA -0.02 0.02 0.48 -0.75 4.34 4.06 1dfoA1 ARG 339 HB2 -0.01 0.23 0.18 -0.04 1.90 2.25 1dfoA1 ARG 339 HB3 -0.01 -0.08 0.05 -0.04 1.80 1.71 1dfoA1 ARG 339 HG2 0.00 -0.06 0.06 -0.04 1.67 1.63 1dfoA1 ARG 339 HG3 -0.00 0.08 0.05 -0.04 1.67 1.76 1dfoA1 ARG 339 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.15 1dfoA1 ARG 339 HD3 0.00 -0.07 0.00 -0.04 3.22 3.11 1dfoA1 ALA 340 H -0.04 0.38 -0.53 -0.55 8.40 7.67 1dfoA1 ALA 340 HA -0.06 0.13 0.75 -0.75 4.34 4.42 1dfoA1 ALA 340 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.40 1dfoA1 ASN 341 H -0.14 0.38 -0.51 -0.55 8.53 7.71 1dfoA1 ASN 341 HA -0.62 0.05 0.28 -0.75 4.76 3.71 1dfoA1 ASN 341 HB2 -0.08 0.12 -0.22 -0.04 2.88 2.66 1dfoA1 ASN 341 HB3 -0.11 0.06 0.35 -0.04 2.79 3.04 1dfoA1 ASN 341 HD21 0.15 -0.14 -0.03 -0.04 7.03 6.97 1dfoA1 ASN 341 HD22 0.12 0.49 0.09 -0.04 7.74 8.40 1dfoA1 ILE 342 H -0.10 0.53 -0.22 -0.55 8.25 7.91 1dfoA1 ILE 342 HA 0.01 0.15 0.86 -0.75 4.18 4.45 1dfoA1 ILE 342 HB 0.02 0.00 0.06 -0.04 1.89 1.93 1dfoA1 ILE 342 HG12 0.13 0.00 -0.11 -0.04 1.49 1.48 1dfoA1 ILE 342 HG13 0.04 0.22 -0.37 -0.04 1.21 1.06 1dfoA1 ILE 342 HG23 0.06 -0.03 -0.19 -0.04 0.93 0.73 1dfoA1 ILE 342 HD13 0.17 -0.03 -0.11 -0.04 0.88 0.87 1dfoA1 THR 343 H 0.01 0.67 0.13 -0.55 8.28 8.54 1dfoA1 THR 343 HA 0.00 0.12 0.82 -0.75 4.39 4.58 1dfoA1 THR 343 HB 0.09 0.01 0.09 -0.04 4.32 4.47 1dfoA1 THR 343 HG23 0.05 -0.03 -0.13 -0.04 1.22 1.07 1dfoA1 VAL 344 H -0.01 0.22 0.14 -0.55 8.24 8.04 1dfoA1 VAL 344 HA -0.04 0.09 0.61 -0.75 4.13 4.03 1dfoA1 VAL 344 HB -0.07 0.10 0.13 -0.04 2.12 2.24 1dfoA1 VAL 344 HG13 -0.02 0.02 -0.31 -0.04 0.97 0.62 1dfoA1 VAL 344 HG23 -0.03 0.00 -0.18 -0.04 0.95 0.70 1dfoA1 ASN 345 H -0.06 0.35 0.21 -0.55 8.53 8.49 1dfoA1 ASN 345 HA -0.04 0.14 0.70 -0.75 4.76 4.81 1dfoA1 ASN 345 HB2 -0.02 0.05 0.12 -0.04 2.88 2.98 1dfoA1 ASN 345 HB3 -0.02 0.02 -0.09 -0.04 2.79 2.66 1dfoA1 ASN 345 HD21 -0.02 -0.12 -0.08 -0.04 7.03 6.76 1dfoA1 ASN 345 HD22 -0.03 0.64 -0.29 -0.04 7.74 8.01 1dfoA1 LYS 346 H -0.07 0.13 0.10 -0.55 8.42 8.03 1dfoA1 LYS 346 HA -0.05 0.15 0.59 -0.75 4.32 4.25 1dfoA1 LYS 346 HB2 -0.08 -0.00 -0.14 -0.04 1.87 1.61 1dfoA1 LYS 346 HB3 -0.09 0.06 -0.20 -0.04 1.79 1.52 1dfoA1 LYS 346 HG2 -0.11 -0.10 0.09 -0.04 1.46 1.29 1dfoA1 LYS 346 HG3 -0.11 0.01 -0.23 -0.04 1.46 1.09 1dfoA1 LYS 346 HD2 -0.26 0.14 -0.16 -0.04 1.69 1.37 1dfoA1 LYS 346 HD3 -0.24 -0.04 0.00 -0.04 1.68 1.37 1dfoA1 LYS 346 HE2 -0.29 -0.07 0.03 -0.04 2.99 2.62 1dfoA1 LYS 346 HE3 -0.37 -0.03 0.02 -0.04 2.99 2.57 1dfoA1 ASN 347 H -0.04 0.65 0.20 -0.55 8.53 8.79 1dfoA1 ASN 347 HA -0.03 0.09 0.66 -0.75 4.76 4.73 1dfoA1 ASN 347 HB2 -0.05 0.01 -0.36 -0.04 2.88 2.43 1dfoA1 ASN 347 HB3 -0.05 0.01 -0.28 -0.04 2.79 2.44 1dfoA1 ASN 347 HD21 -0.01 -0.08 -0.07 -0.04 7.03 6.83 1dfoA1 ASN 347 HD22 -0.03 0.45 -0.10 -0.04 7.74 8.03 1dfoA1 SER 348 H -0.01 0.12 0.07 -0.55 8.46 8.09 1dfoA1 SER 348 HA -0.01 -0.11 0.45 -0.75 4.49 4.07 1dfoA1 SER 348 HB2 0.00 0.06 -0.02 -0.04 3.95 3.94 1dfoA1 SER 348 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 1dfoA1 VAL 349 H -0.01 0.07 0.22 -0.55 8.24 7.98 1dfoA1 VAL 349 HA -0.04 0.27 0.79 -0.75 4.13 4.40 1dfoA1 VAL 349 HB -0.04 0.07 0.06 -0.04 2.12 2.16 1dfoA1 VAL 349 HG13 -0.02 0.01 -0.25 -0.04 0.97 0.67 1dfoA1 VAL 349 HG23 -0.01 -0.03 -0.11 -0.04 0.95 0.76 1dfoA1 PRO 350 HA -0.23 -0.12 0.26 -0.51 4.44 3.84 1dfoA1 PRO 350 HB2 -0.23 0.04 0.07 -0.04 2.28 2.12 1dfoA1 PRO 350 HB3 -0.79 -0.01 0.05 -0.04 2.02 1.23 1dfoA1 PRO 350 HG2 -0.19 0.02 0.09 -0.04 2.03 1.91 1dfoA1 PRO 350 HG3 -0.28 0.04 0.10 -0.04 2.03 1.85 1dfoA1 PRO 350 HD2 -0.09 0.05 0.18 -0.04 3.68 3.77 1dfoA1 PRO 350 HD3 -0.08 0.22 0.20 -0.04 3.65 3.95 1dfoA1 ASN 351 H 0.06 0.03 0.15 -0.55 8.53 8.22 1dfoA1 ASN 351 HA 0.06 0.01 0.30 -0.75 4.76 4.37 1dfoA1 ASN 351 HB2 -0.01 0.19 0.09 -0.04 2.88 3.11 1dfoA1 ASN 351 HB3 0.02 0.01 0.15 -0.04 2.79 2.93 1dfoA1 ASN 351 HD21 -0.01 -0.00 -0.11 -0.04 7.03 6.87 1dfoA1 ASN 351 HD22 -0.03 0.10 -0.19 -0.04 7.74 7.57 1dfoA1 ASP 352 H 0.02 0.14 -0.05 -0.55 8.40 7.96 1dfoA1 ASP 352 HA 0.00 0.09 0.40 -0.75 4.63 4.36 1dfoA1 ASP 352 HB2 0.00 0.20 0.27 -0.04 2.71 3.14 1dfoA1 ASP 352 HB3 0.01 0.07 0.17 -0.04 2.70 2.91 1dfoA1 PRO 353 HA 0.01 0.13 0.53 -0.51 4.44 4.61 1dfoA1 PRO 353 HB2 0.01 0.01 0.07 -0.04 2.28 2.34 1dfoA1 PRO 353 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 1dfoA1 PRO 353 HG2 0.01 -0.02 0.01 -0.04 2.03 1.99 1dfoA1 PRO 353 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1dfoA1 PRO 353 HD2 0.01 -0.05 0.26 -0.04 3.68 3.85 1dfoA1 PRO 353 HD3 0.01 0.31 0.27 -0.04 3.65 4.19 1dfoA1 LYS 354 H 0.01 -0.02 -0.32 -0.55 8.42 7.53 1dfoA1 LYS 354 HA 0.02 0.24 0.87 -0.75 4.32 4.70 1dfoA1 LYS 354 HB2 0.01 -0.17 -0.13 -0.04 1.87 1.54 1dfoA1 LYS 354 HB3 0.02 -0.07 0.07 -0.04 1.79 1.77 1dfoA1 LYS 354 HG2 0.01 -0.04 -0.20 -0.04 1.46 1.19 1dfoA1 LYS 354 HG3 0.01 0.10 -0.13 -0.04 1.46 1.40 1dfoA1 LYS 354 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1dfoA1 LYS 354 HD3 0.02 0.15 -0.16 -0.04 1.68 1.65 1dfoA1 LYS 354 HE2 0.02 0.03 -0.06 -0.04 2.99 2.93 1dfoA1 LYS 354 HE3 0.01 -0.00 -0.14 -0.04 2.99 2.82 1dfoA1 SER 355 H 0.04 0.13 0.16 -0.55 8.46 8.24 1dfoA1 SER 355 HA 0.03 0.22 0.51 -0.75 4.49 4.50 1dfoA1 SER 355 HB2 0.05 0.06 0.13 -0.04 3.95 4.15 1dfoA1 SER 355 HB3 0.04 0.11 0.12 -0.04 3.93 4.15 1dfoA1 PRO 356 HA 0.03 0.04 0.32 -0.51 4.44 4.32 1dfoA1 PRO 356 HB2 0.07 0.05 0.01 -0.04 2.28 2.37 1dfoA1 PRO 356 HB3 0.03 0.03 0.05 -0.04 2.02 2.10 1dfoA1 PRO 356 HG2 0.02 0.06 0.07 -0.04 2.03 2.13 1dfoA1 PRO 356 HG3 0.02 0.03 0.08 -0.04 2.03 2.11 1dfoA1 PRO 356 HD2 0.04 0.13 0.19 -0.04 3.68 4.00 1dfoA1 PRO 356 HD3 0.03 0.20 0.24 -0.04 3.65 4.07 1dfoA1 PHE 357 H 0.18 0.06 -0.34 -0.55 8.34 7.69 1dfoA1 PHE 357 HA 0.00 0.18 0.56 -0.75 4.62 4.61 1dfoA1 PHE 357 HB2 0.00 -0.03 0.02 -0.04 3.15 3.11 1dfoA1 PHE 357 HB3 0.00 -0.01 -0.05 -0.04 3.06 2.97 1dfoA1 PHE 357 HD2 0.00 -0.02 -0.05 -0.04 7.28 7.17 1dfoA1 PHE 357 HE2 0.01 0.01 -0.00 -0.04 7.38 7.35 1dfoA1 PHE 357 HZ 0.01 0.02 0.01 -0.04 7.32 7.31 1dfoA1 VAL 358 H 0.07 0.21 -0.23 -0.55 8.24 7.74 1dfoA1 VAL 358 HA -0.05 0.16 0.85 -0.75 4.13 4.33 1dfoA1 VAL 358 HB 0.04 -0.10 0.18 -0.04 2.12 2.19 1dfoA1 VAL 358 HG13 0.01 0.05 -0.05 -0.04 0.97 0.94 1dfoA1 VAL 358 HG23 0.10 0.00 -0.05 -0.04 0.95 0.96 1dfoA1 THR 359 H 0.01 0.48 0.01 -0.55 8.28 8.23 1dfoA1 THR 359 HA 0.00 0.06 0.18 -0.75 4.39 3.88 1dfoA1 THR 359 HB -0.02 0.08 -0.27 -0.04 4.32 4.07 1dfoA1 THR 359 HG23 -0.02 -0.02 -0.52 -0.04 1.22 0.62 1dfoA1 SER 360 H -0.01 0.19 0.15 -0.55 8.46 8.25 1dfoA1 SER 360 HA 0.01 0.23 0.98 -0.75 4.49 4.95 1dfoA1 SER 360 HB2 0.00 -0.01 0.17 -0.04 3.95 4.06 1dfoA1 SER 360 HB3 0.01 0.03 0.23 -0.04 3.93 4.16 1dfoA1 GLY 361 H -0.01 0.16 0.16 -0.55 8.43 8.18 1dfoA1 GLY 361 HA2 0.01 0.19 0.65 -0.51 4.01 4.35 1dfoA1 GLY 361 HA3 -0.01 0.08 0.42 -0.51 4.01 3.98 1dfoA1 ILE 362 H -0.04 0.44 0.35 -0.55 8.25 8.45 1dfoA1 ILE 362 HA -0.06 0.15 0.97 -0.75 4.18 4.49 1dfoA1 ILE 362 HB -0.08 0.07 -0.03 -0.04 1.89 1.82 1dfoA1 ILE 362 HG12 -0.03 -0.01 0.03 -0.04 1.49 1.44 1dfoA1 ILE 362 HG13 -0.13 -0.03 -0.13 -0.04 1.21 0.88 1dfoA1 ILE 362 HG23 -0.02 -0.02 -0.23 -0.04 0.93 0.62 1dfoA1 ILE 362 HD13 -0.02 0.02 -0.16 -0.04 0.88 0.68 1dfoA1 ARG 363 H -0.10 0.50 0.25 -0.55 8.46 8.55 1dfoA1 ARG 363 HA -0.22 0.22 1.03 -0.75 4.34 4.62 1dfoA1 ARG 363 HB2 -0.09 -0.02 -0.00 -0.04 1.90 1.74 1dfoA1 ARG 363 HB3 -0.10 -0.04 0.13 -0.04 1.80 1.75 1dfoA1 ARG 363 HG2 -0.18 0.00 -0.12 -0.04 1.67 1.33 1dfoA1 ARG 363 HG3 -0.17 0.02 -0.03 -0.04 1.67 1.45 1dfoA1 ARG 363 HD2 -0.10 0.07 0.01 -0.04 3.22 3.15 1dfoA1 ARG 363 HD3 -0.07 -0.01 -0.05 -0.04 3.22 3.06 1dfoA1 VAL 364 H -0.60 0.63 0.38 -0.55 8.24 8.09 1dfoA1 VAL 364 HA -0.30 0.32 1.12 -0.75 4.13 4.51 1dfoA1 VAL 364 HB -1.90 -0.02 0.05 -0.04 2.12 0.21 1dfoA1 VAL 364 HG13 -0.24 0.01 -0.14 -0.04 0.97 0.57 1dfoA1 VAL 364 HG23 -0.40 -0.00 -0.27 -0.04 0.95 0.24 1dfoA1 GLY 365 H -0.17 0.68 0.28 -0.55 8.43 8.67 1dfoA1 GLY 365 HA2 -0.15 0.37 1.09 -0.51 4.01 4.82 1dfoA1 GLY 365 HA3 -0.05 -0.12 0.25 -0.51 4.01 3.58 1dfoA1 THR 366 H 0.02 0.47 0.27 -0.55 8.28 8.50 1dfoA1 THR 366 HA -0.02 0.21 0.98 -0.75 4.39 4.81 1dfoA1 THR 366 HB 0.01 -0.07 0.08 -0.04 4.32 4.30 1dfoA1 THR 366 HG23 0.06 -0.00 -0.31 -0.04 1.22 0.93 1dfoA1 PRO 367 HA -0.00 0.06 0.44 -0.51 4.44 4.42 1dfoA1 PRO 367 HB2 -0.01 0.26 0.06 -0.04 2.28 2.54 1dfoA1 PRO 367 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 1dfoA1 PRO 367 HG2 0.09 0.15 0.08 -0.04 2.03 2.30 1dfoA1 PRO 367 HG3 0.01 -0.04 0.09 -0.04 2.03 2.05 1dfoA1 PRO 367 HD2 0.05 0.15 -0.14 -0.04 3.68 3.70 1dfoA1 PRO 367 HD3 0.12 -0.06 0.23 -0.04 3.65 3.89 1dfoA1 ALA 368 H -0.07 0.19 -0.25 -0.55 8.40 7.73 1dfoA1 ALA 368 HA -0.17 0.05 0.44 -0.75 4.34 3.90 1dfoA1 ALA 368 HB3 -0.31 0.09 -0.04 -0.04 1.41 1.11 1dfoA1 ILE 369 H -0.10 0.17 -0.07 -0.55 8.25 7.70 1dfoA1 ILE 369 HA -0.33 0.15 0.42 -0.75 4.18 3.66 1dfoA1 ILE 369 HB -1.01 -0.04 0.00 -0.04 1.89 0.79 1dfoA1 ILE 369 HG12 -0.09 -0.01 0.09 -0.04 1.49 1.44 1dfoA1 ILE 369 HG13 -0.06 0.09 -0.12 -0.04 1.21 1.08 1dfoA1 ILE 369 HG23 -0.33 0.05 -0.00 -0.04 0.93 0.61 1dfoA1 ILE 369 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.75 1dfoA1 THR 370 H 0.01 0.45 -0.31 -0.55 8.28 7.89 1dfoA1 THR 370 HA 0.11 0.16 0.43 -0.75 4.39 4.33 1dfoA1 THR 370 HB 0.11 0.07 0.07 -0.04 4.32 4.53 1dfoA1 THR 370 HG23 0.05 -0.00 -0.13 -0.04 1.22 1.09 1dfoA1 ARG 371 H 0.23 0.49 -0.07 -0.55 8.46 8.56 1dfoA1 ARG 371 HA -0.01 -0.01 0.42 -0.75 4.34 3.98 1dfoA1 ARG 371 HB2 -0.05 -0.06 0.17 -0.04 1.90 1.92 1dfoA1 ARG 371 HB3 0.14 0.07 0.24 -0.04 1.80 2.21 1dfoA1 ARG 371 HG2 0.16 0.02 -0.06 -0.04 1.67 1.75 1dfoA1 ARG 371 HG3 -0.09 -0.01 0.14 -0.04 1.67 1.67 1dfoA1 ARG 371 HD2 -0.00 -0.19 0.09 -0.04 3.22 3.08 1dfoA1 ARG 371 HD3 0.03 0.27 0.14 -0.04 3.22 3.63 1dfoA1 ARG 372 H 0.10 0.13 -0.71 -0.55 8.46 7.44 1dfoA1 ARG 372 HA 0.03 0.12 0.51 -0.75 4.34 4.25 1dfoA1 ARG 372 HB2 0.13 0.02 0.10 -0.04 1.90 2.10 1dfoA1 ARG 372 HB3 -0.06 0.01 0.16 -0.04 1.80 1.87 1dfoA1 ARG 372 HG2 0.21 -0.09 -0.01 -0.04 1.67 1.75 1dfoA1 ARG 372 HG3 0.04 0.10 0.00 -0.04 1.67 1.78 1dfoA1 ARG 372 HD2 0.03 -0.08 0.03 -0.04 3.22 3.16 1dfoA1 ARG 372 HD3 -0.16 -0.17 0.03 -0.04 3.22 2.89 1dfoA1 GLY 373 H 0.14 0.42 -0.31 -0.55 8.43 8.14 1dfoA1 GLY 373 HA2 0.17 -0.04 0.29 -0.51 4.01 3.92 1dfoA1 GLY 373 HA3 0.35 0.20 0.91 -0.51 4.01 4.96 1dfoA1 PHE 374 H 0.28 0.47 0.07 -0.55 8.34 8.61 1dfoA1 PHE 374 HA -0.37 -0.04 0.39 -0.75 4.62 3.85 1dfoA1 PHE 374 HB2 -0.08 0.12 -0.22 -0.04 3.15 2.94 1dfoA1 PHE 374 HB3 -0.12 -0.11 -0.16 -0.04 3.06 2.63 1dfoA1 PHE 374 HD2 -0.28 -0.03 -0.19 -0.04 7.28 6.74 1dfoA1 PHE 374 HE2 -0.08 0.08 -0.09 -0.04 7.38 7.25 1dfoA1 PHE 374 HZ 0.07 0.03 -0.11 -0.04 7.32 7.27 1dfoA1 LYS 375 H -0.12 0.01 0.23 -0.55 8.42 7.98 1dfoA1 LYS 375 HA 0.03 0.27 0.74 -0.75 4.32 4.60 1dfoA1 LYS 375 HB2 -0.02 -0.06 0.09 -0.04 1.87 1.84 1dfoA1 LYS 375 HB3 -0.00 -0.13 0.19 -0.04 1.79 1.80 1dfoA1 LYS 375 HG2 0.04 0.07 0.02 -0.04 1.46 1.54 1dfoA1 LYS 375 HG3 0.04 0.27 -0.29 -0.04 1.46 1.44 1dfoA1 LYS 375 HD2 0.03 -0.03 0.01 -0.04 1.69 1.67 1dfoA1 LYS 375 HD3 0.02 -0.08 0.04 -0.04 1.68 1.61 1dfoA1 LYS 375 HE2 0.05 0.01 -0.00 -0.04 2.99 3.00 1dfoA1 LYS 375 HE3 0.07 0.14 -0.01 -0.04 2.99 3.14 1dfoA1 GLU 376 H -0.01 0.23 0.12 -0.55 8.60 8.40 1dfoA1 GLU 376 HA -0.01 0.08 0.30 -0.75 4.29 3.90 1dfoA1 GLU 376 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.11 1dfoA1 GLU 376 HB3 -0.03 0.04 0.02 -0.04 1.99 1.99 1dfoA1 GLU 376 HG2 -0.01 0.07 0.00 -0.04 2.34 2.35 1dfoA1 GLU 376 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.25 1dfoA1 ALA 377 H -0.05 0.11 -0.19 -0.55 8.40 7.72 1dfoA1 ALA 377 HA -0.08 0.09 0.40 -0.75 4.34 4.00 1dfoA1 ALA 377 HB3 -0.07 0.02 0.06 -0.04 1.41 1.39 1dfoA1 GLU 378 H -0.18 0.10 -0.09 -0.55 8.60 7.89 1dfoA1 GLU 378 HA -0.35 0.08 0.44 -0.75 4.29 3.71 1dfoA1 GLU 378 HB2 -0.51 -0.06 0.15 -0.04 2.09 1.64 1dfoA1 GLU 378 HB3 -1.24 0.08 0.01 -0.04 1.99 0.79 1dfoA1 GLU 378 HG2 -0.97 0.15 0.01 -0.04 2.34 1.49 1dfoA1 GLU 378 HG3 -0.41 0.03 0.02 -0.04 2.34 1.94 1dfoA1 ALA 379 H -0.07 0.55 -0.17 -0.55 8.40 8.17 1dfoA1 ALA 379 HA 0.09 0.05 0.35 -0.75 4.34 4.07 1dfoA1 ALA 379 HB3 0.04 0.02 -0.05 -0.04 1.41 1.39 1dfoA1 LYS 380 H -0.09 0.67 -0.14 -0.55 8.42 8.30 1dfoA1 LYS 380 HA -0.08 0.05 0.36 -0.75 4.32 3.90 1dfoA1 LYS 380 HB2 -0.10 0.11 0.17 -0.04 1.87 2.01 1dfoA1 LYS 380 HB3 -0.10 -0.05 -0.02 -0.04 1.79 1.59 1dfoA1 LYS 380 HG2 -0.05 0.11 0.01 -0.04 1.46 1.49 1dfoA1 LYS 380 HG3 -0.05 0.05 0.03 -0.04 1.46 1.46 1dfoA1 LYS 380 HD2 -0.05 -0.04 -0.06 -0.04 1.69 1.50 1dfoA1 LYS 380 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 1dfoA1 LYS 380 HE2 -0.04 0.05 0.05 -0.04 2.99 3.01 1dfoA1 LYS 380 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.87 1dfoA1 GLU 381 H -0.26 0.50 -0.11 -0.55 8.60 8.19 1dfoA1 GLU 381 HA -0.37 0.01 0.40 -0.75 4.29 3.57 1dfoA1 GLU 381 HB2 -0.28 0.02 0.12 -0.04 2.09 1.91 1dfoA1 GLU 381 HB3 -0.54 0.10 0.15 -0.04 1.99 1.65 1dfoA1 GLU 381 HG2 -1.50 0.02 -0.17 -0.04 2.34 0.64 1dfoA1 GLU 381 HG3 -0.39 -0.05 0.05 -0.04 2.34 1.90 1dfoA1 LEU 382 H -0.44 0.55 -0.27 -0.55 8.37 7.66 1dfoA1 LEU 382 HA -0.79 0.02 0.39 -0.75 4.35 3.22 1dfoA1 LEU 382 HB2 -0.08 0.05 0.07 -0.04 1.64 1.64 1dfoA1 LEU 382 HB3 -0.05 0.12 0.14 -0.04 1.64 1.81 1dfoA1 LEU 382 HG 0.08 -0.04 -0.31 -0.04 1.64 1.34 1dfoA1 LEU 382 HD13 0.29 -0.01 -0.02 -0.04 0.93 1.14 1dfoA1 LEU 382 HD23 0.13 -0.00 -0.09 -0.04 0.89 0.89 1dfoA1 ALA 383 H -0.12 0.58 -0.13 -0.55 8.40 8.19 1dfoA1 ALA 383 HA 0.06 -0.02 0.35 -0.75 4.34 3.98 1dfoA1 ALA 383 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 1dfoA1 GLY 384 H -0.25 0.45 -0.41 -0.55 8.43 7.67 1dfoA1 GLY 384 HA2 -0.15 0.00 0.35 -0.51 4.01 3.70 1dfoA1 GLY 384 HA3 -0.14 0.08 0.28 -0.51 4.01 3.71 1dfoA1 TRP 385 H -0.20 0.51 -0.06 -0.55 7.97 7.67 1dfoA1 TRP 385 HA -0.03 -0.03 0.38 -0.75 4.62 4.19 1dfoA1 TRP 385 HB2 0.00 0.14 0.12 -0.04 3.23 3.46 1dfoA1 TRP 385 HB3 -0.00 -0.05 0.03 -0.04 3.23 3.17 1dfoA1 TRP 385 HD1 -0.02 -0.08 -0.04 -0.04 7.22 7.04 1dfoA1 TRP 385 HE1 -0.01 -0.05 -0.02 -0.04 10.20 10.07 1dfoA1 TRP 385 HE3 0.05 0.03 -0.03 -0.04 7.59 7.60 1dfoA1 TRP 385 HZ2 -0.00 -0.04 -0.05 -0.04 7.44 7.31 1dfoA1 TRP 385 HZ3 0.10 0.03 -0.09 -0.04 7.13 7.12 1dfoA1 TRP 385 HH2 0.02 0.01 -0.07 -0.04 7.19 7.11 1dfoA1 MET 386 H 0.08 0.55 -0.29 -0.55 8.47 8.27 1dfoA1 MET 386 HA 0.08 0.01 0.37 -0.75 4.52 4.22 1dfoA1 MET 386 HB2 -0.03 0.20 0.11 -0.04 2.15 2.38 1dfoA1 MET 386 HB3 0.13 -0.09 -0.06 -0.04 2.03 1.98 1dfoA1 MET 386 HG2 0.13 -0.04 -0.06 -0.04 2.63 2.62 1dfoA1 MET 386 HG3 0.14 0.23 -0.04 -0.04 2.56 2.85 1dfoA1 MET 386 HE3 0.13 -0.02 -0.14 -0.04 2.10 2.03 1dfoA1 CYS 387 H -0.22 0.56 -0.17 -0.55 8.50 8.12 1dfoA1 CYS 387 HA -0.31 -0.02 0.41 -0.75 4.58 3.92 1dfoA1 CYS 387 HB2 -0.18 0.14 0.12 -0.04 2.97 3.01 1dfoA1 CYS 387 HB3 -0.04 -0.01 -0.00 -0.04 2.97 2.87 1dfoA1 ASP 388 H 0.02 0.51 -0.23 -0.55 8.40 8.16 1dfoA1 ASP 388 HA 0.04 0.00 0.38 -0.75 4.63 4.30 1dfoA1 ASP 388 HB2 0.09 0.18 0.13 -0.04 2.71 3.07 1dfoA1 ASP 388 HB3 0.05 -0.09 -0.01 -0.04 2.70 2.60 1dfoA1 VAL 389 H 0.04 0.51 -0.24 -0.55 8.24 8.00 1dfoA1 VAL 389 HA 0.02 0.00 0.28 -0.75 4.13 3.68 1dfoA1 VAL 389 HB 0.03 0.14 0.10 -0.04 2.12 2.35 1dfoA1 VAL 389 HG13 0.02 -0.02 -0.31 -0.04 0.97 0.62 1dfoA1 VAL 389 HG23 0.02 0.03 -0.04 -0.04 0.95 0.93 1dfoA1 LEU 390 H 0.01 0.57 -0.12 -0.55 8.37 8.29 1dfoA1 LEU 390 HA 0.06 -0.04 0.32 -0.75 4.35 3.93 1dfoA1 LEU 390 HB2 -0.05 0.09 0.08 -0.04 1.64 1.73 1dfoA1 LEU 390 HB3 0.16 -0.05 -0.03 -0.04 1.64 1.67 1dfoA1 LEU 390 HG -0.02 0.24 0.01 -0.04 1.64 1.83 1dfoA1 LEU 390 HD13 -0.16 -0.03 -0.13 -0.04 0.93 0.58 1dfoA1 LEU 390 HD23 0.04 -0.03 -0.06 -0.04 0.89 0.80 1dfoA1 ASP 391 H 0.09 0.57 -0.34 -0.55 8.40 8.18 1dfoA1 ASP 391 HA 0.12 0.03 0.44 -0.75 4.63 4.47 1dfoA1 ASP 391 HB2 0.06 0.09 0.15 -0.04 2.71 2.97 1dfoA1 ASP 391 HB3 0.05 -0.10 0.00 -0.04 2.70 2.61 1dfoA1 SER 392 H 0.04 0.51 -0.23 -0.55 8.46 8.23 1dfoA1 SER 392 HA 0.03 0.13 0.86 -0.75 4.49 4.75 1dfoA1 SER 392 HB2 0.02 0.04 0.25 -0.04 3.95 4.22 1dfoA1 SER 392 HB3 0.02 -0.15 0.19 -0.04 3.93 3.95 1dfoA1 ILE 393 H 0.04 0.34 -0.34 -0.55 8.25 7.74 1dfoA1 ILE 393 HA 0.02 0.20 0.31 -0.75 4.18 3.96 1dfoA1 ILE 393 HB 0.05 0.22 0.08 -0.04 1.89 2.19 1dfoA1 ILE 393 HG12 0.02 -0.06 0.03 -0.04 1.49 1.44 1dfoA1 ILE 393 HG13 0.03 0.03 -0.01 -0.04 1.21 1.22 1dfoA1 ILE 393 HG23 0.03 -0.03 -0.17 -0.04 0.93 0.71 1dfoA1 ILE 393 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 1dfoA1 ASN 394 H 0.02 0.04 -0.52 -0.55 8.53 7.52 1dfoA1 ASN 394 HA 0.01 0.23 0.86 -0.75 4.76 5.10 1dfoA1 ASN 394 HB2 0.01 0.01 0.01 -0.04 2.88 2.87 1dfoA1 ASN 394 HB3 0.01 -0.04 0.11 -0.04 2.79 2.83 1dfoA1 ASN 394 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 1dfoA1 ASN 394 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70 1dfoA1 ASP 395 H 0.01 0.64 -0.13 -0.55 8.40 8.37 1dfoA1 ASP 395 HA 0.00 0.10 0.79 -0.75 4.63 4.77 1dfoA1 ASP 395 HB2 0.01 0.04 0.13 -0.04 2.71 2.84 1dfoA1 ASP 395 HB3 0.00 0.10 0.29 -0.04 2.70 3.05 1dfoA1 GLU 396 H -0.00 0.29 0.15 -0.55 8.60 8.50 1dfoA1 GLU 396 HA -0.01 0.13 0.36 -0.75 4.29 4.02 1dfoA1 ALA 397 H -0.01 0.08 -0.22 -0.55 8.40 7.70 1dfoA1 ALA 397 HA -0.02 0.10 0.42 -0.75 4.34 4.09 1dfoA1 ALA 397 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1dfoA1 VAL 398 H -0.01 0.18 -0.24 -0.55 8.24 7.63 1dfoA1 VAL 398 HA -0.02 0.05 0.45 -0.75 4.13 3.85 1dfoA1 VAL 398 HB -0.00 0.23 0.18 -0.04 2.12 2.49 1dfoA1 VAL 398 HG13 0.00 0.03 -0.20 -0.04 0.97 0.76 1dfoA1 VAL 398 HG23 0.00 -0.03 0.06 -0.04 0.95 0.94 1dfoA1 ILE 399 H -0.01 0.42 -0.09 -0.55 8.25 8.01 1dfoA1 ILE 399 HA -0.03 0.04 0.36 -0.75 4.18 3.80 1dfoA1 ILE 399 HB -0.02 0.03 0.10 -0.04 1.89 1.96 1dfoA1 ILE 399 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.39 1dfoA1 ILE 399 HG13 -0.00 0.09 -0.01 -0.04 1.21 1.25 1dfoA1 ILE 399 HG23 -0.02 0.01 -0.22 -0.04 0.93 0.65 1dfoA1 ILE 399 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 1dfoA1 GLU 400 H -0.03 0.46 -0.24 -0.55 8.60 8.24 1dfoA1 GLU 400 HA -0.04 0.07 0.43 -0.75 4.29 4.00 1dfoA1 GLU 400 HB2 -0.03 0.06 0.18 -0.04 2.09 2.26 1dfoA1 GLU 400 HB3 -0.03 -0.04 -0.03 -0.04 1.99 1.85 1dfoA1 GLU 400 HG2 -0.02 0.04 0.04 -0.04 2.34 2.36 1dfoA1 GLU 400 HG3 -0.02 -0.07 -0.01 -0.04 2.34 2.20 1dfoA1 ARG 401 H -0.06 0.43 -0.19 -0.55 8.46 8.09 1dfoA1 ARG 401 HA -0.09 0.01 0.44 -0.75 4.34 3.94 1dfoA1 ILE 402 H -0.12 0.55 -0.10 -0.55 8.25 8.03 1dfoA1 ILE 402 HA -0.46 -0.02 0.43 -0.75 4.18 3.38 1dfoA1 ILE 402 HB -0.09 0.11 0.14 -0.04 1.89 2.01 1dfoA1 ILE 402 HG12 -0.08 0.21 0.07 -0.04 1.49 1.64 1dfoA1 ILE 402 HG13 -0.02 0.00 -0.03 -0.04 1.21 1.13 1dfoA1 ILE 402 HG23 -0.11 0.00 -0.09 -0.04 0.93 0.70 1dfoA1 ILE 402 HD13 -0.13 -0.04 0.02 -0.04 0.88 0.68 1dfoA1 LYS 403 H -0.11 0.57 -0.15 -0.55 8.42 8.17 1dfoA1 LYS 403 HA -0.10 0.22 0.41 -0.75 4.32 4.10 1dfoA1 LYS 403 HB2 -0.06 0.08 0.22 -0.04 1.87 2.08 1dfoA1 LYS 403 HB3 -0.07 0.07 0.22 -0.04 1.79 1.97 1dfoA1 LYS 403 HG2 -0.04 -0.06 -0.25 -0.04 1.46 1.06 1dfoA1 LYS 403 HG3 -0.04 -0.00 -0.07 -0.04 1.46 1.31 1dfoA1 LYS 403 HD2 -0.03 0.29 0.08 -0.04 1.69 2.00 1dfoA1 LYS 403 HD3 -0.02 -0.08 0.02 -0.04 1.68 1.56 1dfoA1 LYS 403 HE2 -0.00 -0.06 -0.03 -0.04 2.99 2.85 1dfoA1 LYS 403 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 1dfoA1 GLY 404 H -0.12 0.49 -0.19 -0.55 8.43 8.06 1dfoA1 GLY 404 HA2 -0.07 -0.00 0.41 -0.51 4.01 3.83 1dfoA1 GLY 404 HA3 -0.10 0.03 0.32 -0.51 4.01 3.75 1dfoA1 LYS 405 H -0.32 0.39 -0.34 -0.55 8.42 7.60 1dfoA1 LYS 405 HA -0.25 -0.00 0.51 -0.75 4.32 3.82 1dfoA1 LYS 405 HB2 -1.09 0.21 0.23 -0.04 1.87 1.18 1dfoA1 LYS 405 HB3 -1.52 -0.08 0.02 -0.04 1.79 0.17 1dfoA1 LYS 405 HG2 -0.29 -0.07 0.03 -0.04 1.46 1.09 1dfoA1 LYS 405 HG3 -0.36 0.18 0.06 -0.04 1.46 1.30 1dfoA1 LYS 405 HD2 -0.89 0.00 -0.02 -0.04 1.69 0.75 1dfoA1 LYS 405 HD3 -0.60 -0.04 -0.01 -0.04 1.68 1.00 1dfoA1 LYS 405 HE2 -0.16 0.01 -0.06 -0.04 2.99 2.73 1dfoA1 LYS 405 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.83 1dfoA1 VAL 406 H -0.29 0.59 0.03 -0.55 8.24 8.02 1dfoA1 VAL 406 HA 0.17 -0.03 0.48 -0.75 4.13 4.00 1dfoA1 VAL 406 HB 0.19 -0.08 0.07 -0.04 2.12 2.26 1dfoA1 VAL 406 HG13 -0.01 0.08 0.04 -0.04 0.97 1.03 1dfoA1 VAL 406 HG23 0.01 0.07 -0.02 -0.04 0.95 0.97 1dfoA1 LEU 407 H -0.04 0.55 -0.12 -0.55 8.37 8.21 1dfoA1 LEU 407 HA 0.06 0.12 0.43 -0.75 4.35 4.21 1dfoA1 LEU 407 HB2 -0.02 0.09 0.14 -0.04 1.64 1.81 1dfoA1 LEU 407 HB3 0.02 -0.09 0.01 -0.04 1.64 1.54 1dfoA1 LEU 407 HG 0.00 0.15 0.07 -0.04 1.64 1.83 1dfoA1 LEU 407 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.79 1dfoA1 LEU 407 HD23 0.05 0.00 0.06 -0.04 0.89 0.96 1dfoA1 ASP 408 H -0.02 0.32 -0.40 -0.55 8.40 7.76 1dfoA1 ASP 408 HA 0.03 0.00 0.42 -0.75 4.63 4.33 1dfoA1 ASP 408 HB2 -0.03 0.28 0.25 -0.04 2.71 3.17 1dfoA1 ASP 408 HB3 0.03 0.05 0.13 -0.04 2.70 2.87 1dfoA1 ILE 409 H 0.15 0.55 -0.00 -0.55 8.25 8.40 1dfoA1 ILE 409 HA 0.21 0.01 0.47 -0.75 4.18 4.12 1dfoA1 ILE 409 HB 0.39 -0.02 0.10 -0.04 1.89 2.33 1dfoA1 ILE 409 HG12 0.21 0.06 -0.07 -0.04 1.49 1.65 1dfoA1 ILE 409 HG13 0.23 -0.04 0.06 -0.04 1.21 1.42 1dfoA1 ILE 409 HG23 0.49 0.03 -0.01 -0.04 0.93 1.40 1dfoA1 ILE 409 HD13 -0.31 -0.03 -0.02 -0.04 0.88 0.48 1dfoA1 CYS 410 H 0.20 0.61 -0.26 -0.55 8.50 8.50 1dfoA1 CYS 410 HA 0.29 0.05 0.38 -0.75 4.58 4.54 1dfoA1 CYS 410 HB2 0.13 0.02 0.15 -0.04 2.97 3.23 1dfoA1 CYS 410 HB3 0.12 0.19 0.02 -0.04 2.97 3.26 1dfoA1 ALA 411 H 0.11 0.37 -0.38 -0.55 8.40 7.95 1dfoA1 ALA 411 HA 0.05 0.01 0.38 -0.75 4.34 4.03 1dfoA1 ALA 411 HB3 0.03 0.02 0.09 -0.04 1.41 1.52 1dfoA1 ARG 412 H 0.10 0.27 -0.44 -0.55 8.46 7.84 1dfoA1 ARG 412 HA -0.11 0.04 0.66 -0.75 4.34 4.18 1dfoA1 ARG 412 HB2 0.02 0.11 0.12 -0.04 1.90 2.11 1dfoA1 ARG 412 HB3 -0.39 -0.07 0.06 -0.04 1.80 1.36 1dfoA1 ARG 412 HG2 -0.08 -0.08 0.03 -0.04 1.67 1.50 1dfoA1 ARG 412 HG3 -0.02 -0.00 -0.07 -0.04 1.67 1.53 1dfoA1 ARG 412 HD2 0.02 -0.09 -0.03 -0.04 3.22 3.09 1dfoA1 ARG 412 HD3 0.07 0.18 -0.04 -0.04 3.22 3.39 1dfoA1 TYR 413 H 0.19 0.29 -0.41 -0.55 8.29 7.81 1dfoA1 TYR 413 HA 0.07 0.15 0.91 -0.75 4.56 4.93 1dfoA1 TYR 413 HB2 0.32 -0.02 0.13 -0.04 3.06 3.44 1dfoA1 TYR 413 HB3 0.21 0.21 0.11 -0.04 2.98 3.47 1dfoA1 TYR 413 HD2 0.11 0.26 0.01 -0.04 7.15 7.49 1dfoA1 TYR 413 HE2 -0.04 -0.05 -0.05 -0.04 6.85 6.67 1dfoA1 PRO 414 HA 0.01 0.07 0.51 -0.51 4.44 4.52 1dfoA1 PRO 414 HB2 -0.00 -0.05 -0.16 -0.04 2.28 2.03 1dfoA1 PRO 414 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1dfoA1 PRO 414 HG2 -0.01 -0.01 -0.06 -0.04 2.03 1.91 1dfoA1 PRO 414 HG3 -0.01 -0.04 -0.03 -0.04 2.03 1.90 1dfoA1 PRO 414 HD2 -0.04 0.16 -0.06 -0.04 3.68 3.70 1dfoA1 PRO 414 HD3 -0.02 0.21 -0.33 -0.04 3.65 3.47 1dfoA1 VAL 415 H -0.11 0.07 0.22 -0.55 8.24 7.88 1dfoA1 VAL 415 HA -0.35 0.19 0.59 -0.75 4.13 3.80 1dfoA1 VAL 415 HB -0.32 -0.13 0.14 -0.04 2.12 1.77 1dfoA1 VAL 415 HG13 -1.41 -0.03 -0.08 -0.04 0.97 -0.58 1dfoA1 VAL 415 HG23 -0.46 0.06 0.14 -0.04 0.95 0.65 1dfoA1 TYR 416 H -0.01 0.13 0.09 -0.55 8.29 7.95 1dfoA1 TYR 416 HA -0.04 0.21 0.91 -0.75 4.56 4.89 1dfoA1 TYR 416 HB2 -0.06 -0.01 0.07 -0.04 3.06 3.02 1dfoA1 TYR 416 HB3 -0.03 -0.07 -0.02 -0.04 2.98 2.82 1dfoA1 TYR 416 HD2 -0.07 -0.02 -0.01 -0.04 7.15 7.02 1dfoA1 TYR 416 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 1dfoA1 ALA 417 H 0.09 0.24 0.01 -0.55 8.40 8.20 1dfoA1 ALA 417 HA 0.04 0.22 0.63 -0.75 4.34 4.49 1dfoA1 ALA 417 HB3 0.02 0.04 -0.05 -0.04 1.41 1.38