============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 8 0.840 29.020 29.240 -19.059 -99.200 -91.000 TYR 12 0.840 26.264 27.887 -10.772 -99.200 -91.000 PHE 13 1.000 23.783 31.292 -20.285 -99.200 -91.000 TYR 14 0.840 26.650 36.644 -17.245 -99.200 -91.000 TYR 16 0.840 20.509 43.060 -16.964 -99.200 -91.000 TRP 17 1.040 16.246 41.403 -23.533 -99.200 -91.000 TRP6 17 1.020 14.033 41.912 -22.808 -99.200 -91.000 HIS 21 0.900 11.132 52.827 -19.033 -99.200 -91.000 TYR 26 0.840 22.208 39.944 -13.597 -99.200 -91.000 PHE 34 1.000 19.812 35.790 -10.150 -99.200 -91.000 TRP 38 1.040 12.411 45.497 -10.435 -99.200 -91.000 TRP6 38 1.020 12.855 43.604 -9.120 -99.200 -91.000 PHE 44 1.000 13.939 43.360 -14.272 -99.200 -91.000 TRP 50 1.040 23.241 24.325 -14.836 -99.200 -91.000 TRP6 50 1.020 21.667 24.938 -13.216 -99.200 -91.000 PHE 61 1.000 13.804 28.461 -5.772 -99.200 -91.000 TYR 65 0.840 10.320 37.719 -6.622 -99.200 -91.000 TYR 72 0.840 5.914 37.082 -14.760 -99.200 -91.000 TYR 76 0.840 12.980 33.060 -19.212 -99.200 -91.000 TRP 78 1.040 14.157 31.500 -24.348 -99.200 -91.000 TRP6 78 1.020 12.572 32.388 -25.873 -99.200 -91.000 TYR 86 0.840 11.887 25.917 -19.903 -99.200 -91.000 TYR 87 0.840 8.185 32.811 -18.147 -99.200 -91.000 PHE 92 1.000 1.711 35.160 -9.054 -99.200 -91.000 TYR 95 0.840 -0.557 39.394 -15.468 -99.200 -91.000 TYR 114 0.840 4.899 24.140 -9.201 -99.200 -91.000 TYR 117 0.840 -2.582 28.415 -16.009 -99.200 -91.000 PHE 133 1.000 8.244 33.293 -28.576 -99.200 -91.000 TYR 134 0.840 1.722 27.366 -29.570 -99.200 -91.000 TYR 136 0.840 5.140 24.293 -24.046 -99.200 -91.000 TRP 137 1.040 2.986 30.724 -19.101 -99.200 -91.000 TRP6 137 1.020 4.242 32.516 -18.204 -99.200 -91.000 HIS 143 0.900 2.899 33.219 -5.255 -99.200 -91.000 HIS 154 0.900 7.096 21.858 -12.502 -99.200 -91.000 PHE 155 1.000 11.550 20.985 -18.211 -99.200 -91.000 TRP 158 1.040 4.844 22.076 -18.438 -99.200 -91.000 TRP6 158 1.020 6.780 23.389 -18.690 -99.200 -91.000 TYR 170 0.840 18.308 31.765 -21.792 -99.200 -91.000 TYR 178 0.840 5.334 45.141 -19.137 -99.200 -91.000 PHE 179 1.000 7.518 49.381 -18.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dfbA1 THR 2 HA -0.06 -0.02 0.27 -0.75 4.39 3.83 2dfbA1 THR 2 HB -0.04 0.04 0.05 -0.04 4.32 4.33 2dfbA1 THR 2 HG23 -0.05 -0.03 -0.06 -0.04 1.22 1.05 2dfbA1 ILE 3 H 0.03 0.46 0.28 -0.55 8.25 8.47 2dfbA1 ILE 3 HA 0.04 0.14 0.91 -0.75 4.18 4.52 2dfbA1 ILE 3 HB 0.09 0.11 0.06 -0.04 1.89 2.10 2dfbA1 ILE 3 HG12 0.11 -0.08 -0.07 -0.04 1.49 1.41 2dfbA1 ILE 3 HG13 0.18 -0.02 -0.16 -0.04 1.21 1.16 2dfbA1 ILE 3 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.70 2dfbA1 ILE 3 HD13 -0.03 0.00 -0.17 -0.04 0.88 0.64 2dfbA1 GLN 4 H 0.07 0.10 0.12 -0.55 8.47 8.22 2dfbA1 GLN 4 HA 0.14 0.07 0.67 -0.75 4.36 4.49 2dfbA1 GLN 4 HB2 -0.01 0.01 0.15 -0.04 2.15 2.25 2dfbA1 GLN 4 HB3 0.02 -0.03 0.11 -0.04 2.02 2.08 2dfbA1 GLN 4 HG2 0.02 0.15 -0.19 -0.04 2.40 2.34 2dfbA1 GLN 4 HG3 0.00 -0.01 0.01 -0.04 2.39 2.35 2dfbA1 GLN 4 HE21 0.03 0.03 0.06 -0.04 6.97 7.05 2dfbA1 GLN 4 HE22 0.05 0.03 -0.00 -0.04 7.69 7.72 2dfbA1 PRO 5 HA -0.35 0.08 0.42 -0.51 4.44 4.09 2dfbA1 PRO 5 HB2 -0.21 0.01 0.09 -0.04 2.28 2.14 2dfbA1 PRO 5 HB3 -0.40 0.03 0.19 -0.04 2.02 1.81 2dfbA1 PRO 5 HG2 -0.40 -0.00 0.09 -0.04 2.03 1.67 2dfbA1 PRO 5 HG3 -0.92 -0.03 -0.06 -0.04 2.03 0.99 2dfbA1 PRO 5 HD2 -0.14 0.10 0.19 -0.04 3.68 3.79 2dfbA1 PRO 5 HD3 -0.12 0.12 0.16 -0.04 3.65 3.76 2dfbA1 GLY 6 H -0.05 0.49 0.45 -0.55 8.43 8.78 2dfbA1 GLY 6 HA2 -0.03 -0.01 0.40 -0.51 4.01 3.87 2dfbA1 GLY 6 HA3 0.03 0.11 0.47 -0.51 4.01 4.11 2dfbA1 THR 7 H -0.11 0.25 0.25 -0.55 8.28 8.12 2dfbA1 THR 7 HA -0.74 0.28 0.94 -0.75 4.39 4.12 2dfbA1 THR 7 HB -0.48 0.07 0.22 -0.04 4.32 4.09 2dfbA1 THR 7 HG23 -0.16 -0.04 -0.09 -0.04 1.22 0.89 2dfbA1 GLY 8 H -1.44 0.52 0.37 -0.55 8.43 7.34 2dfbA1 GLY 8 HA2 -0.15 0.02 0.32 -0.51 4.01 3.69 2dfbA1 GLY 8 HA3 -0.26 0.13 0.58 -0.51 4.01 3.94 2dfbA1 TYR 9 H 0.19 0.20 0.18 -0.55 8.29 8.31 2dfbA1 TYR 9 HA 0.07 0.36 0.91 -0.75 4.56 5.14 2dfbA1 TYR 9 HB2 0.06 -0.02 0.05 -0.04 3.06 3.10 2dfbA1 TYR 9 HB3 0.06 -0.08 -0.14 -0.04 2.98 2.78 2dfbA1 TYR 9 HD2 0.05 -0.04 -0.39 -0.04 7.15 6.73 2dfbA1 TYR 9 HE2 0.09 0.03 -0.04 -0.04 6.85 6.90 2dfbA1 ASN 10 H 0.23 0.79 0.16 -0.55 8.53 9.16 2dfbA1 ASN 10 HA 0.14 0.04 0.71 -0.75 4.76 4.90 2dfbA1 ASN 10 HB2 0.02 0.02 -0.18 -0.04 2.88 2.70 2dfbA1 ASN 10 HB3 0.07 0.06 0.01 -0.04 2.79 2.89 2dfbA1 ASN 10 HD21 -0.02 0.02 -0.07 -0.04 7.03 6.93 2dfbA1 ASN 10 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 2dfbA1 ASN 11 H 0.10 0.16 0.12 -0.55 8.53 8.36 2dfbA1 ASN 11 HA 0.09 0.01 0.33 -0.75 4.76 4.44 2dfbA1 ASN 11 HB2 0.13 0.48 0.04 -0.04 2.88 3.48 2dfbA1 ASN 11 HB3 0.11 -0.16 0.36 -0.04 2.79 3.06 2dfbA1 ASN 11 HD21 0.02 0.01 -0.12 -0.04 7.03 6.90 2dfbA1 ASN 11 HD22 0.04 0.39 0.01 -0.04 7.74 8.14 2dfbA1 GLY 12 H 0.14 0.03 -0.29 -0.55 8.43 7.76 2dfbA1 GLY 12 HA2 0.07 -0.03 0.25 -0.51 4.01 3.79 2dfbA1 GLY 12 HA3 -0.04 0.09 0.52 -0.51 4.01 4.08 2dfbA1 TYR 13 H 0.24 0.53 -0.31 -0.55 8.29 8.19 2dfbA1 TYR 13 HA -0.08 0.17 0.98 -0.75 4.56 4.88 2dfbA1 TYR 13 HB2 -0.04 0.19 0.10 -0.04 3.06 3.27 2dfbA1 TYR 13 HB3 -0.19 0.00 0.08 -0.04 2.98 2.83 2dfbA1 TYR 13 HD2 -0.39 0.17 -0.08 -0.04 7.15 6.81 2dfbA1 TYR 13 HE2 -0.09 -0.11 -0.05 -0.04 6.85 6.56 2dfbA1 PHE 14 H -0.09 0.33 0.24 -0.55 8.34 8.28 2dfbA1 PHE 14 HA -0.99 0.24 0.78 -0.75 4.62 3.89 2dfbA1 PHE 14 HB2 -0.55 -0.03 0.04 -0.04 3.15 2.57 2dfbA1 PHE 14 HB3 -0.23 -0.10 -0.43 -0.04 3.06 2.26 2dfbA1 PHE 14 HD2 -0.44 -0.05 -0.24 -0.04 7.28 6.51 2dfbA1 PHE 14 HE2 -0.46 -0.05 -0.14 -0.04 7.38 6.69 2dfbA1 PHE 14 HZ -0.31 -0.04 -0.07 -0.04 7.32 6.86 2dfbA1 TYR 15 H -1.31 0.64 0.38 -0.55 8.29 7.46 2dfbA1 TYR 15 HA -0.44 0.26 0.88 -0.75 4.56 4.50 2dfbA1 TYR 15 HB2 -0.22 0.03 -0.04 -0.04 3.06 2.80 2dfbA1 TYR 15 HB3 -0.18 0.04 -0.15 -0.04 2.98 2.65 2dfbA1 TYR 15 HD2 -0.23 0.03 -0.39 -0.04 7.15 6.52 2dfbA1 TYR 15 HE2 -0.08 0.07 -0.46 -0.04 6.85 6.34 2dfbA1 SER 16 H -0.30 0.61 0.27 -0.55 8.46 8.49 2dfbA1 SER 16 HA -0.43 0.22 0.88 -0.75 4.49 4.41 2dfbA1 SER 16 HB2 -0.58 -0.02 -0.12 -0.04 3.95 3.19 2dfbA1 SER 16 HB3 -0.35 -0.04 -0.04 -0.04 3.93 3.45 2dfbA1 TYR 17 H -0.07 0.72 0.30 -0.55 8.29 8.69 2dfbA1 TYR 17 HA -0.26 0.23 1.00 -0.75 4.56 4.78 2dfbA1 TYR 17 HB2 -1.28 -0.01 -0.05 -0.04 3.06 1.67 2dfbA1 TYR 17 HB3 -0.35 0.04 0.07 -0.04 2.98 2.69 2dfbA1 TYR 17 HD2 -0.14 0.13 -0.33 -0.04 7.15 6.77 2dfbA1 TYR 17 HE2 -0.08 0.05 -0.16 -0.04 6.85 6.62 2dfbA1 TRP 18 H 0.15 0.72 0.33 -0.55 7.97 8.62 2dfbA1 TRP 18 HA -0.31 0.12 0.89 -0.75 4.62 4.56 2dfbA1 TRP 18 HB2 -0.07 0.02 -0.12 -0.04 3.23 3.03 2dfbA1 TRP 18 HB3 -0.01 -0.01 0.02 -0.04 3.23 3.19 2dfbA1 TRP 18 HD1 -0.06 0.01 -0.00 -0.04 7.22 7.12 2dfbA1 TRP 18 HE1 -0.00 -0.00 -0.06 -0.04 10.20 10.10 2dfbA1 TRP 18 HE3 0.03 -0.12 -0.25 -0.04 7.59 7.21 2dfbA1 TRP 18 HZ2 0.07 0.02 -0.13 -0.04 7.44 7.36 2dfbA1 TRP 18 HZ3 0.06 -0.05 -0.39 -0.04 7.13 6.71 2dfbA1 TRP 18 HH2 0.11 -0.01 -0.13 -0.04 7.19 7.11 2dfbA1 ASN 19 H -1.08 0.30 0.24 -0.55 8.53 7.45 2dfbA1 ASN 19 HA -1.03 0.25 0.76 -0.75 4.76 3.99 2dfbA1 ASN 19 HB2 -0.33 -0.04 0.19 -0.04 2.88 2.66 2dfbA1 ASN 19 HB3 -0.32 0.08 -0.06 -0.04 2.79 2.45 2dfbA1 ASN 19 HD21 -0.19 0.07 -0.02 -0.04 7.03 6.85 2dfbA1 ASN 19 HD22 -0.14 0.06 -0.11 -0.04 7.74 7.51 2dfbA1 ASP 20 H -0.62 0.40 0.30 -0.55 8.40 7.93 2dfbA1 ASP 20 HA -0.36 0.20 0.67 -0.75 4.63 4.38 2dfbA1 ASP 20 HB2 0.05 0.07 0.23 -0.04 2.71 3.01 2dfbA1 ASP 20 HB3 -0.11 0.06 0.16 -0.04 2.70 2.76 2dfbA1 GLY 21 H -0.31 0.03 -0.28 -0.55 8.43 7.32 2dfbA1 GLY 21 HA2 -0.14 0.03 0.25 -0.51 4.01 3.63 2dfbA1 GLY 21 HA3 -0.09 0.18 0.48 -0.51 4.01 4.07 2dfbA1 HIS 22 H -0.04 -0.07 -0.18 -0.55 8.41 7.57 2dfbA1 HIS 22 HA -0.04 0.15 0.31 -0.75 4.63 4.29 2dfbA1 HIS 22 HB2 -0.12 -0.03 0.08 -0.04 3.26 3.15 2dfbA1 HIS 22 HB3 -0.24 -0.17 0.12 -0.04 3.20 2.85 2dfbA1 HIS 22 HD2 -0.14 0.08 -0.47 -0.04 6.97 6.39 2dfbA1 HIS 22 HE1 0.13 -0.03 -0.01 -0.04 7.75 7.80 2dfbA1 GLY 23 H -0.07 -0.14 -0.13 -0.55 8.43 7.54 2dfbA1 GLY 23 HA2 -0.08 -0.01 0.29 -0.51 4.01 3.69 2dfbA1 GLY 23 HA3 -0.15 0.29 0.81 -0.51 4.01 4.44 2dfbA1 GLY 24 H -0.04 0.15 0.13 -0.55 8.43 8.12 2dfbA1 GLY 24 HA2 0.00 0.06 0.28 -0.51 4.01 3.84 2dfbA1 GLY 24 HA3 0.04 0.34 0.27 -0.51 4.01 4.15 2dfbA1 VAL 25 H -0.04 0.12 -0.07 -0.55 8.24 7.71 2dfbA1 VAL 25 HA -0.06 0.24 1.06 -0.75 4.13 4.61 2dfbA1 VAL 25 HB -0.07 -0.04 -0.09 -0.04 2.12 1.87 2dfbA1 VAL 25 HG13 -0.64 0.00 -0.28 -0.04 0.97 0.02 2dfbA1 VAL 25 HG23 -0.27 0.00 -0.33 -0.04 0.95 0.31 2dfbA1 THR 26 H -0.05 0.69 0.29 -0.55 8.28 8.67 2dfbA1 THR 26 HA -0.05 0.17 0.90 -0.75 4.39 4.66 2dfbA1 THR 26 HB -0.02 -0.05 0.20 -0.04 4.32 4.41 2dfbA1 THR 26 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.00 2dfbA1 TYR 27 H -0.15 0.31 0.15 -0.55 8.29 8.05 2dfbA1 TYR 27 HA -0.25 0.26 0.97 -0.75 4.56 4.78 2dfbA1 TYR 27 HB2 -1.32 -0.06 -0.11 -0.04 3.06 1.53 2dfbA1 TYR 27 HB3 -1.13 0.10 0.03 -0.04 2.98 1.94 2dfbA1 TYR 27 HD2 -0.27 -0.03 -0.23 -0.04 7.15 6.58 2dfbA1 TYR 27 HE2 -0.32 -0.02 -0.26 -0.04 6.85 6.20 2dfbA1 THR 28 H -0.67 0.65 0.30 -0.55 8.28 8.00 2dfbA1 THR 28 HA -0.21 0.14 0.96 -0.75 4.39 4.53 2dfbA1 THR 28 HB -0.19 -0.10 0.06 -0.04 4.32 4.05 2dfbA1 THR 28 HG23 -0.11 0.06 -0.16 -0.04 1.22 0.97 2dfbA1 ASN 29 H -0.20 0.15 0.11 -0.55 8.53 8.04 2dfbA1 ASN 29 HA -0.16 0.10 0.85 -0.75 4.76 4.79 2dfbA1 ASN 29 HB2 -0.17 -0.04 0.08 -0.04 2.88 2.71 2dfbA1 ASN 29 HB3 -0.11 0.13 -0.04 -0.04 2.79 2.73 2dfbA1 ASN 29 HD21 -1.63 -0.02 -0.17 -0.04 7.03 5.16 2dfbA1 ASN 29 HD22 -0.56 0.01 -0.09 -0.04 7.74 7.05 2dfbA1 GLY 30 H -0.05 0.76 0.23 -0.55 8.43 8.82 2dfbA1 GLY 30 HA2 -0.05 0.12 0.74 -0.51 4.01 4.32 2dfbA1 GLY 30 HA3 -0.05 -0.05 0.18 -0.51 4.01 3.58 2dfbA1 PRO 31 HA 0.02 0.03 0.44 -0.51 4.44 4.42 2dfbA1 PRO 31 HB2 0.01 -0.01 0.01 -0.04 2.28 2.24 2dfbA1 PRO 31 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2dfbA1 PRO 31 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 2dfbA1 PRO 31 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 2dfbA1 PRO 31 HD2 -0.03 0.08 0.14 -0.04 3.68 3.83 2dfbA1 PRO 31 HD3 -0.03 0.14 0.19 -0.04 3.65 3.91 2dfbA1 GLY 32 H 0.07 0.05 0.23 -0.55 8.43 8.23 2dfbA1 GLY 32 HA2 0.17 0.13 0.48 -0.51 4.01 4.28 2dfbA1 GLY 32 HA3 0.08 -0.06 0.48 -0.51 4.01 3.99 2dfbA1 GLY 33 H -0.08 0.07 0.26 -0.55 8.43 8.14 2dfbA1 GLY 33 HA2 -0.78 0.13 0.64 -0.51 4.01 3.49 2dfbA1 GLY 33 HA3 -0.65 0.26 0.55 -0.51 4.01 3.65 2dfbA1 GLN 34 H -0.05 0.55 -0.47 -0.55 8.47 7.96 2dfbA1 GLN 34 HA -0.07 0.25 0.83 -0.75 4.36 4.62 2dfbA1 GLN 34 HB2 -0.05 0.00 0.04 -0.04 2.15 2.11 2dfbA1 GLN 34 HB3 -0.05 0.00 -0.07 -0.04 2.02 1.86 2dfbA1 GLN 34 HG2 -0.13 0.14 -0.08 -0.04 2.40 2.29 2dfbA1 GLN 34 HG3 -0.07 -0.07 -0.09 -0.04 2.39 2.12 2dfbA1 GLN 34 HE21 -0.10 -0.03 -0.15 -0.04 6.97 6.65 2dfbA1 GLN 34 HE22 -0.10 -0.03 -0.12 -0.04 7.69 7.39 2dfbA1 PHE 35 H -0.29 0.68 0.51 -0.55 8.34 8.68 2dfbA1 PHE 35 HA -0.22 0.13 0.66 -0.75 4.62 4.43 2dfbA1 PHE 35 HB2 -0.48 0.03 0.06 -0.04 3.15 2.72 2dfbA1 PHE 35 HB3 -0.11 0.05 -0.05 -0.04 3.06 2.91 2dfbA1 PHE 35 HD2 -0.06 0.08 -0.18 -0.04 7.28 7.08 2dfbA1 PHE 35 HE2 0.08 -0.02 -0.01 -0.04 7.38 7.40 2dfbA1 PHE 35 HZ 0.08 -0.03 -0.10 -0.04 7.32 7.22 2dfbA1 SER 36 H -0.23 0.69 0.39 -0.55 8.46 8.76 2dfbA1 SER 36 HA -0.18 0.18 1.00 -0.75 4.49 4.73 2dfbA1 SER 36 HB2 -0.12 0.00 0.06 -0.04 3.95 3.85 2dfbA1 SER 36 HB3 -0.06 0.10 0.21 -0.04 3.93 4.14 2dfbA1 VAL 37 H 0.09 0.57 0.35 -0.55 8.24 8.70 2dfbA1 VAL 37 HA -0.00 0.36 0.95 -0.75 4.13 4.68 2dfbA1 VAL 37 HB 0.33 -0.07 -0.08 -0.04 2.12 2.25 2dfbA1 VAL 37 HG13 -0.12 -0.00 -0.21 -0.04 0.97 0.59 2dfbA1 VAL 37 HG23 0.31 0.01 -0.24 -0.04 0.95 0.99 2dfbA1 ASN 38 H 0.07 0.66 0.33 -0.55 8.53 9.05 2dfbA1 ASN 38 HA 0.16 0.22 1.04 -0.75 4.76 5.43 2dfbA1 ASN 38 HB2 0.02 0.00 -0.01 -0.04 2.88 2.85 2dfbA1 ASN 38 HB3 0.02 0.00 0.09 -0.04 2.79 2.86 2dfbA1 ASN 38 HD21 -0.07 -0.02 0.03 -0.04 7.03 6.93 2dfbA1 ASN 38 HD22 -0.03 -0.04 0.07 -0.04 7.74 7.71 2dfbA1 TRP 39 H -0.05 0.75 0.36 -0.55 7.97 8.48 2dfbA1 TRP 39 HA -0.10 0.26 0.99 -0.75 4.62 5.01 2dfbA1 TRP 39 HB2 -0.11 0.12 0.05 -0.04 3.23 3.25 2dfbA1 TRP 39 HB3 -0.31 -0.06 -0.27 -0.04 3.23 2.55 2dfbA1 TRP 39 HD1 0.18 0.15 -0.46 -0.04 7.22 7.05 2dfbA1 TRP 39 HE1 0.20 0.00 -0.50 -0.04 10.20 9.86 2dfbA1 TRP 39 HE3 0.03 -0.08 -0.65 -0.04 7.59 6.85 2dfbA1 TRP 39 HZ2 0.14 0.00 -0.27 -0.04 7.44 7.27 2dfbA1 TRP 39 HZ3 0.16 0.04 -0.49 -0.04 7.13 6.79 2dfbA1 TRP 39 HH2 0.16 0.02 -0.33 -0.04 7.19 7.00 2dfbA1 SER 40 H 0.13 0.80 0.23 -0.55 8.46 9.07 2dfbA1 SER 40 HA -0.05 -0.01 0.92 -0.75 4.49 4.60 2dfbA1 SER 40 HB2 -0.05 0.03 -0.14 -0.04 3.95 3.76 2dfbA1 SER 40 HB3 0.00 -0.01 0.06 -0.04 3.93 3.95 2dfbA1 ASN 41 H 0.06 0.10 0.06 -0.55 8.53 8.21 2dfbA1 ASN 41 HA 0.12 0.02 0.27 -0.75 4.76 4.42 2dfbA1 ASN 41 HB2 0.07 0.10 -0.07 -0.04 2.88 2.95 2dfbA1 ASN 41 HB3 0.13 0.02 0.15 -0.04 2.79 3.04 2dfbA1 ASN 41 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.95 2dfbA1 ASN 41 HD22 0.03 0.03 -0.10 -0.04 7.74 7.66 2dfbA1 SER 42 H 0.24 0.44 0.03 -0.55 8.46 8.62 2dfbA1 SER 42 HA 0.10 0.35 0.48 -0.75 4.49 4.66 2dfbA1 SER 42 HB2 0.12 -0.11 -0.08 -0.04 3.95 3.83 2dfbA1 SER 42 HB3 0.33 0.01 -0.08 -0.04 3.93 4.15 2dfbA1 GLY 43 H -0.15 0.11 0.06 -0.55 8.43 7.91 2dfbA1 GLY 43 HA2 -2.70 0.22 0.73 -0.51 4.01 1.76 2dfbA1 GLY 43 HA3 -0.76 -0.07 0.44 -0.51 4.01 3.12 2dfbA1 ASN 44 H -0.32 0.13 0.19 -0.55 8.53 7.98 2dfbA1 ASN 44 HA -0.04 0.44 0.98 -0.75 4.76 5.38 2dfbA1 ASN 44 HB2 0.37 -0.01 0.13 -0.04 2.88 3.33 2dfbA1 ASN 44 HB3 0.31 -0.07 0.14 -0.04 2.79 3.12 2dfbA1 ASN 44 HD21 0.24 -0.05 -0.08 -0.04 7.03 7.10 2dfbA1 ASN 44 HD22 0.14 0.49 0.26 -0.04 7.74 8.59 2dfbA1 PHE 45 H -0.29 0.63 0.37 -0.55 8.34 8.50 2dfbA1 PHE 45 HA -0.09 0.16 0.78 -0.75 4.62 4.72 2dfbA1 PHE 45 HB2 0.03 0.13 0.06 -0.04 3.15 3.33 2dfbA1 PHE 45 HB3 -0.16 -0.11 -0.20 -0.04 3.06 2.55 2dfbA1 PHE 45 HD2 -0.11 0.03 -0.35 -0.04 7.28 6.82 2dfbA1 PHE 45 HE2 -0.64 0.03 -0.29 -0.04 7.38 6.44 2dfbA1 PHE 45 HZ -2.62 0.03 -0.38 -0.04 7.32 4.31 2dfbA1 VAL 46 H 0.43 0.67 0.31 -0.55 8.24 9.10 2dfbA1 VAL 46 HA -0.02 0.26 0.94 -0.75 4.13 4.55 2dfbA1 VAL 46 HB 0.24 -0.06 -0.01 -0.04 2.12 2.25 2dfbA1 VAL 46 HG13 -0.25 0.00 -0.29 -0.04 0.97 0.40 2dfbA1 VAL 46 HG23 0.02 -0.02 -0.29 -0.04 0.95 0.62 2dfbA1 GLY 47 H 0.15 0.65 0.31 -0.55 8.43 9.00 2dfbA1 GLY 47 HA2 -0.03 0.43 0.93 -0.51 4.01 4.83 2dfbA1 GLY 47 HA3 0.05 -0.05 0.41 -0.51 4.01 3.91 2dfbA1 GLY 48 H -0.25 0.58 0.35 -0.55 8.43 8.56 2dfbA1 GLY 48 HA2 -1.96 0.01 0.28 -0.51 4.01 1.83 2dfbA1 GLY 48 HA3 -0.63 0.38 0.82 -0.51 4.01 4.07 2dfbA1 LYS 49 H -0.33 0.32 0.32 -0.55 8.42 8.18 2dfbA1 LYS 49 HA -0.10 0.30 1.08 -0.75 4.32 4.85 2dfbA1 LYS 49 HB2 0.06 0.01 0.08 -0.04 1.87 1.98 2dfbA1 LYS 49 HB3 -0.14 0.01 -0.00 -0.04 1.79 1.62 2dfbA1 LYS 49 HG2 0.03 0.09 -0.14 -0.04 1.46 1.40 2dfbA1 LYS 49 HG3 0.00 -0.13 -0.26 -0.04 1.46 1.03 2dfbA1 LYS 49 HD2 0.09 0.01 -0.56 -0.04 1.69 1.19 2dfbA1 LYS 49 HD3 -0.09 -0.04 -0.07 -0.04 1.68 1.44 2dfbA1 LYS 49 HE2 0.09 0.02 -0.03 -0.04 2.99 3.03 2dfbA1 LYS 49 HE3 0.01 -0.17 -0.08 -0.04 2.99 2.71 2dfbA1 GLY 50 H -0.07 0.72 0.22 -0.55 8.43 8.76 2dfbA1 GLY 50 HA2 -0.98 -0.01 0.49 -0.51 4.01 2.99 2dfbA1 GLY 50 HA3 0.08 0.16 0.73 -0.51 4.01 4.47 2dfbA1 TRP 51 H 0.45 0.64 0.30 -0.55 7.97 8.81 2dfbA1 TRP 51 HA 0.16 0.11 0.93 -0.75 4.62 5.07 2dfbA1 TRP 51 HB2 0.11 -0.06 -0.02 -0.04 3.23 3.22 2dfbA1 TRP 51 HB3 0.08 0.21 -0.11 -0.04 3.23 3.38 2dfbA1 TRP 51 HD1 0.09 0.04 0.01 -0.04 7.22 7.32 2dfbA1 TRP 51 HE1 0.09 -0.00 0.00 -0.04 10.20 10.25 2dfbA1 TRP 51 HE3 0.18 0.22 0.08 -0.04 7.59 8.04 2dfbA1 TRP 51 HZ2 0.28 -0.09 0.02 -0.04 7.44 7.60 2dfbA1 TRP 51 HZ3 0.18 0.00 0.00 -0.04 7.13 7.27 2dfbA1 TRP 51 HH2 0.20 0.12 0.06 -0.04 7.19 7.54 2dfbA1 GLN 52 H 0.16 0.29 0.05 -0.55 8.47 8.42 2dfbA1 GLN 52 HA -0.15 0.02 0.53 -0.75 4.36 4.01 2dfbA1 GLN 52 HB2 -1.72 -0.01 -0.10 -0.04 2.15 0.28 2dfbA1 GLN 52 HB3 -0.44 0.00 0.10 -0.04 2.02 1.65 2dfbA1 GLN 52 HG2 -0.35 -0.01 -0.04 -0.04 2.40 1.96 2dfbA1 GLN 52 HG3 -0.13 0.07 -0.20 -0.04 2.39 2.09 2dfbA1 GLN 52 HE21 -0.04 -0.10 0.01 -0.04 6.97 6.80 2dfbA1 GLN 52 HE22 -0.18 0.03 -0.03 -0.04 7.69 7.48 2dfbA1 PRO 53 HA -0.01 0.03 0.06 -0.51 4.44 4.01 2dfbA1 PRO 53 HB2 0.00 0.21 -0.05 -0.04 2.28 2.40 2dfbA1 PRO 53 HB3 -0.01 0.06 0.04 -0.04 2.02 2.06 2dfbA1 PRO 53 HG2 0.03 0.02 -0.03 -0.04 2.03 2.01 2dfbA1 PRO 53 HG3 0.00 -0.00 0.06 -0.04 2.03 2.06 2dfbA1 PRO 53 HD2 0.06 0.05 0.30 -0.04 3.68 4.05 2dfbA1 PRO 53 HD3 0.02 0.07 0.20 -0.04 3.65 3.90 2dfbA1 GLY 54 H 0.08 0.72 0.08 -0.55 8.43 8.76 2dfbA1 GLY 54 HA2 0.12 0.02 0.59 -0.51 4.01 4.23 2dfbA1 GLY 54 HA3 0.12 0.05 0.22 -0.51 4.01 3.89 2dfbA1 THR 55 H -0.02 0.13 0.15 -0.55 8.28 7.99 2dfbA1 THR 55 HA -0.03 0.29 0.84 -0.75 4.39 4.74 2dfbA1 THR 55 HB -0.05 -0.01 0.10 -0.04 4.32 4.33 2dfbA1 THR 55 HG23 -0.08 0.06 -0.18 -0.04 1.22 0.98 2dfbA1 LYS 56 H -0.01 0.22 0.10 -0.55 8.42 8.18 2dfbA1 LYS 56 HA 0.22 0.20 0.62 -0.75 4.32 4.61 2dfbA1 LYS 56 HB2 -0.01 0.01 0.07 -0.04 1.87 1.90 2dfbA1 LYS 56 HB3 0.04 0.03 0.11 -0.04 1.79 1.92 2dfbA1 LYS 56 HG2 -0.34 0.03 -0.12 -0.04 1.46 1.00 2dfbA1 LYS 56 HG3 -0.11 -0.06 -0.13 -0.04 1.46 1.12 2dfbA1 LYS 56 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 2dfbA1 LYS 56 HD3 -0.09 -0.00 -0.03 -0.04 1.68 1.51 2dfbA1 LYS 56 HE2 -0.20 -0.06 -0.12 -0.04 2.99 2.57 2dfbA1 LYS 56 HE3 -0.11 -0.09 -0.03 -0.04 2.99 2.72 2dfbA1 ASN 57 H -0.01 0.01 -0.32 -0.55 8.53 7.67 2dfbA1 ASN 57 HA -0.05 0.10 0.73 -0.75 4.76 4.79 2dfbA1 ASN 57 HB2 -0.05 0.01 0.12 -0.04 2.88 2.92 2dfbA1 ASN 57 HB3 -0.02 0.08 -0.24 -0.04 2.79 2.57 2dfbA1 ASN 57 HD21 -0.03 0.03 -0.04 -0.04 7.03 6.94 2dfbA1 ASN 57 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.67 2dfbA1 LYS 58 H -0.06 0.14 -0.15 -0.55 8.42 7.80 2dfbA1 LYS 58 HA -0.15 0.09 0.43 -0.75 4.32 3.94 2dfbA1 LYS 58 HB2 -0.24 -0.07 0.07 -0.04 1.87 1.58 2dfbA1 LYS 58 HB3 -0.20 0.01 -0.01 -0.04 1.79 1.55 2dfbA1 LYS 58 HG2 -0.40 0.08 -0.35 -0.04 1.46 0.74 2dfbA1 LYS 58 HG3 -0.44 0.01 0.02 -0.04 1.46 1.01 2dfbA1 LYS 58 HD2 -0.94 -0.01 -0.06 -0.04 1.69 0.64 2dfbA1 LYS 58 HD3 -2.33 0.06 -0.04 -0.04 1.68 -0.67 2dfbA1 LYS 58 HE2 -0.50 -0.17 0.03 -0.04 2.99 2.31 2dfbA1 LYS 58 HE3 -1.49 0.06 -0.00 -0.04 2.99 1.52 2dfbA1 VAL 59 H -0.10 0.20 0.20 -0.55 8.24 8.00 2dfbA1 VAL 59 HA -0.04 0.19 0.92 -0.75 4.13 4.45 2dfbA1 VAL 59 HB -0.01 0.01 0.19 -0.04 2.12 2.26 2dfbA1 VAL 59 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 2dfbA1 VAL 59 HG23 -0.04 0.00 -0.01 -0.04 0.95 0.87 2dfbA1 ILE 60 H 0.04 0.61 0.26 -0.55 8.25 8.61 2dfbA1 ILE 60 HA 0.17 0.24 0.83 -0.75 4.18 4.67 2dfbA1 ILE 60 HB 0.15 -0.06 0.14 -0.04 1.89 2.09 2dfbA1 ILE 60 HG12 -0.18 0.06 -0.11 -0.04 1.49 1.21 2dfbA1 ILE 60 HG13 -0.08 -0.09 -0.29 -0.04 1.21 0.71 2dfbA1 ILE 60 HG23 0.43 0.02 -0.15 -0.04 0.93 1.18 2dfbA1 ILE 60 HD13 0.17 -0.01 -0.10 -0.04 0.88 0.90 2dfbA1 ASN 61 H 0.28 0.69 0.28 -0.55 8.53 9.24 2dfbA1 ASN 61 HA 0.18 0.23 1.10 -0.75 4.76 5.51 2dfbA1 ASN 61 HB2 0.16 -0.07 0.16 -0.04 2.88 3.09 2dfbA1 ASN 61 HB3 0.08 0.05 0.08 -0.04 2.79 2.96 2dfbA1 ASN 61 HD21 0.08 -0.02 -0.04 -0.04 7.03 7.01 2dfbA1 ASN 61 HD22 0.13 -0.04 0.04 -0.04 7.74 7.82 2dfbA1 PHE 62 H -0.08 0.67 0.41 -0.55 8.34 8.78 2dfbA1 PHE 62 HA 0.08 0.39 0.98 -0.75 4.62 5.32 2dfbA1 PHE 62 HB2 0.08 0.01 -0.02 -0.04 3.15 3.18 2dfbA1 PHE 62 HB3 0.13 -0.00 -0.22 -0.04 3.06 2.93 2dfbA1 PHE 62 HD2 0.08 0.07 -0.36 -0.04 7.28 7.03 2dfbA1 PHE 62 HE2 0.08 -0.03 -0.53 -0.04 7.38 6.85 2dfbA1 PHE 62 HZ 0.09 0.09 -0.38 -0.04 7.32 7.08 2dfbA1 SER 63 H 0.12 0.44 0.39 -0.55 8.46 8.86 2dfbA1 SER 63 HA -0.10 0.06 0.92 -0.75 4.49 4.62 2dfbA1 SER 63 HB2 -0.06 0.03 0.11 -0.04 3.95 3.98 2dfbA1 SER 63 HB3 -0.01 0.00 0.00 -0.04 3.93 3.88 2dfbA1 GLY 64 H 0.02 0.28 0.25 -0.55 8.43 8.43 2dfbA1 GLY 64 HA2 0.01 -0.05 0.32 -0.51 4.01 3.78 2dfbA1 GLY 64 HA3 0.01 0.33 1.11 -0.51 4.01 4.96 2dfbA1 SER 65 H 0.04 0.66 0.43 -0.55 8.46 9.05 2dfbA1 SER 65 HA 0.10 0.14 0.90 -0.75 4.49 4.87 2dfbA1 SER 65 HB2 0.04 0.01 -0.02 -0.04 3.95 3.94 2dfbA1 SER 65 HB3 0.03 0.00 -0.07 -0.04 3.93 3.85 2dfbA1 TYR 66 H 0.16 0.26 0.08 -0.55 8.29 8.24 2dfbA1 TYR 66 HA 0.14 0.10 0.89 -0.75 4.56 4.94 2dfbA1 TYR 66 HB2 0.14 0.04 -0.24 -0.04 3.06 2.96 2dfbA1 TYR 66 HB3 0.11 -0.01 0.03 -0.04 2.98 3.08 2dfbA1 TYR 66 HD2 0.19 0.00 -0.08 -0.04 7.15 7.22 2dfbA1 TYR 66 HE2 0.22 -0.00 -0.30 -0.04 6.85 6.73 2dfbA1 ASN 67 H -0.09 0.72 0.23 -0.55 8.53 8.84 2dfbA1 ASN 67 HA -0.17 0.24 0.97 -0.75 4.76 5.04 2dfbA1 ASN 67 HB2 -0.12 -0.01 0.17 -0.04 2.88 2.88 2dfbA1 ASN 67 HB3 -0.13 0.01 0.14 -0.04 2.79 2.76 2dfbA1 ASN 67 HD21 0.00 -0.01 -0.14 -0.04 7.03 6.85 2dfbA1 ASN 67 HD22 -0.01 0.01 -0.22 -0.04 7.74 7.48 2dfbA1 PRO 68 HA -0.26 0.10 0.78 -0.51 4.44 4.55 2dfbA1 PRO 68 HB2 0.13 0.04 -0.14 -0.04 2.28 2.26 2dfbA1 PRO 68 HB3 0.15 -0.00 -0.09 -0.04 2.02 2.03 2dfbA1 PRO 68 HG2 -0.07 0.04 -0.03 -0.04 2.03 1.93 2dfbA1 PRO 68 HG3 -0.18 0.03 -0.24 -0.04 2.03 1.60 2dfbA1 PRO 68 HD2 -0.36 0.22 0.03 -0.04 3.68 3.52 2dfbA1 PRO 68 HD3 -1.54 0.04 -0.32 -0.04 3.65 1.79 2dfbA1 ASN 69 H -0.13 0.77 0.20 -0.55 8.53 8.82 2dfbA1 ASN 69 HA -0.02 0.11 0.73 -0.75 4.76 4.82 2dfbA1 ASN 69 HB2 -0.12 0.06 -0.08 -0.04 2.88 2.70 2dfbA1 ASN 69 HB3 -0.15 -0.06 0.09 -0.04 2.79 2.62 2dfbA1 ASN 69 HD21 -0.03 0.00 0.00 -0.04 7.03 6.96 2dfbA1 ASN 69 HD22 -0.08 -0.01 0.01 -0.04 7.74 7.62 2dfbA1 GLY 70 H 0.08 0.21 0.06 -0.55 8.43 8.24 2dfbA1 GLY 70 HA2 0.11 0.06 0.34 -0.51 4.01 4.01 2dfbA1 GLY 70 HA3 0.12 0.22 0.98 -0.51 4.01 4.83 2dfbA1 ASN 71 H 0.18 0.35 0.13 -0.55 8.53 8.63 2dfbA1 ASN 71 HA 0.20 -0.12 0.51 -0.75 4.76 4.60 2dfbA1 ASN 71 HB2 0.15 0.00 0.11 -0.04 2.88 3.10 2dfbA1 ASN 71 HB3 0.21 0.35 0.23 -0.04 2.79 3.53 2dfbA1 ASN 71 HD21 -0.06 0.00 -0.09 -0.04 7.03 6.84 2dfbA1 ASN 71 HD22 0.10 0.07 -0.02 -0.04 7.74 7.86 2dfbA1 SER 72 H 0.22 0.17 0.39 -0.55 8.46 8.69 2dfbA1 SER 72 HA -0.13 0.15 0.57 -0.75 4.49 4.33 2dfbA1 SER 72 HB2 0.45 0.01 -0.25 -0.04 3.95 4.12 2dfbA1 SER 72 HB3 0.40 -0.08 -0.13 -0.04 3.93 4.08 2dfbA1 TYR 73 H 0.01 0.56 0.32 -0.55 8.29 8.63 2dfbA1 TYR 73 HA 0.28 0.23 1.09 -0.75 4.56 5.40 2dfbA1 TYR 73 HB2 0.18 -0.05 -0.08 -0.04 3.06 3.06 2dfbA1 TYR 73 HB3 0.22 0.05 0.04 -0.04 2.98 3.24 2dfbA1 TYR 73 HD2 0.22 0.08 -0.14 -0.04 7.15 7.27 2dfbA1 TYR 73 HE2 0.08 0.07 -0.15 -0.04 6.85 6.81 2dfbA1 LEU 74 H 0.08 0.71 0.30 -0.55 8.37 8.91 2dfbA1 LEU 74 HA -0.10 0.31 0.87 -0.75 4.35 4.68 2dfbA1 LEU 74 HB2 -1.40 -0.01 -0.04 -0.04 1.64 0.15 2dfbA1 LEU 74 HB3 -0.47 -0.04 0.15 -0.04 1.64 1.24 2dfbA1 LEU 74 HG -0.24 -0.04 -0.29 -0.04 1.64 1.03 2dfbA1 LEU 74 HD13 -0.07 0.03 -0.15 -0.04 0.93 0.69 2dfbA1 LEU 74 HD23 -0.10 0.03 -0.10 -0.04 0.89 0.68 2dfbA1 SER 75 H 0.04 0.59 0.27 -0.55 8.46 8.81 2dfbA1 SER 75 HA 0.06 0.14 1.19 -0.75 4.49 5.12 2dfbA1 SER 75 HB2 0.22 -0.03 -0.31 -0.04 3.95 3.78 2dfbA1 SER 75 HB3 0.27 0.06 -0.25 -0.04 3.93 3.98 2dfbA1 VAL 76 H 0.04 0.42 0.32 -0.55 8.24 8.48 2dfbA1 VAL 76 HA 0.13 0.29 0.99 -0.75 4.13 4.79 2dfbA1 VAL 76 HB 0.07 -0.06 0.19 -0.04 2.12 2.27 2dfbA1 VAL 76 HG13 0.22 -0.00 -0.17 -0.04 0.97 0.98 2dfbA1 VAL 76 HG23 0.04 0.00 0.00 -0.04 0.95 0.95 2dfbA1 TYR 77 H 0.16 0.74 0.32 -0.55 8.29 8.96 2dfbA1 TYR 77 HA -0.45 0.36 0.97 -0.75 4.56 4.69 2dfbA1 TYR 77 HB2 -0.21 -0.03 -0.30 -0.04 3.06 2.48 2dfbA1 TYR 77 HB3 -0.07 -0.02 -0.09 -0.04 2.98 2.76 2dfbA1 TYR 77 HD2 -0.82 0.00 -0.21 -0.04 7.15 6.08 2dfbA1 TYR 77 HE2 -0.24 -0.02 -0.20 -0.04 6.85 6.35 2dfbA1 GLY 78 H -1.69 0.56 0.33 -0.55 8.43 7.09 2dfbA1 GLY 78 HA2 -0.81 0.00 0.31 -0.51 4.01 3.00 2dfbA1 GLY 78 HA3 -0.68 0.17 0.55 -0.51 4.01 3.54 2dfbA1 TRP 79 H -0.35 0.49 0.24 -0.55 7.97 7.81 2dfbA1 TRP 79 HA -0.45 0.37 1.20 -0.75 4.62 4.99 2dfbA1 TRP 79 HB2 -0.55 -0.15 0.04 -0.04 3.23 2.52 2dfbA1 TRP 79 HB3 -0.39 0.13 0.07 -0.04 3.23 3.00 2dfbA1 TRP 79 HD1 -1.45 -0.05 -0.22 -0.04 7.22 5.46 2dfbA1 TRP 79 HE1 -0.18 0.01 -0.17 -0.04 10.20 9.82 2dfbA1 TRP 79 HE3 -0.45 0.13 -0.13 -0.04 7.59 7.09 2dfbA1 TRP 79 HZ2 -0.19 0.04 -0.12 -0.04 7.44 7.14 2dfbA1 TRP 79 HZ3 -1.34 0.04 -0.15 -0.04 7.13 5.64 2dfbA1 TRP 79 HH2 -0.54 0.20 -0.00 -0.04 7.19 6.81 2dfbA1 SER 80 H 0.01 0.54 0.36 -0.55 8.46 8.83 2dfbA1 SER 80 HA -0.01 0.16 0.76 -0.75 4.49 4.65 2dfbA1 SER 80 HB2 -0.03 0.04 -0.38 -0.04 3.95 3.53 2dfbA1 SER 80 HB3 -0.04 -0.01 -0.21 -0.04 3.93 3.63 2dfbA1 ARG 81 H -0.03 0.74 0.16 -0.55 8.46 8.78 2dfbA1 ARG 81 HA -0.04 0.04 0.69 -0.75 4.34 4.27 2dfbA1 ARG 81 HB2 -0.05 0.05 0.01 -0.04 1.90 1.88 2dfbA1 ARG 81 HB3 -0.05 -0.01 -0.05 -0.04 1.80 1.64 2dfbA1 ARG 81 HG2 -0.11 -0.02 -0.09 -0.04 1.67 1.41 2dfbA1 ARG 81 HG3 -0.09 -0.06 -0.29 -0.04 1.67 1.20 2dfbA1 ARG 81 HD2 -0.06 0.06 -0.11 -0.04 3.22 3.07 2dfbA1 ARG 81 HD3 -0.07 0.00 -0.07 -0.04 3.22 3.04 2dfbA1 ASN 82 H -0.02 0.07 -0.17 -0.55 8.53 7.86 2dfbA1 ASN 82 HA -0.00 -0.01 0.31 -0.75 4.76 4.30 2dfbA1 ASN 82 HB2 -0.02 -0.04 -0.14 -0.04 2.88 2.64 2dfbA1 ASN 82 HB3 -0.02 0.10 -0.07 -0.04 2.79 2.76 2dfbA1 ASN 82 HD21 -0.01 0.00 0.01 -0.04 7.03 7.00 2dfbA1 ASN 82 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 2dfbA1 PRO 83 HA 0.02 -0.05 0.30 -0.51 4.44 4.20 2dfbA1 PRO 83 HB2 0.07 0.12 -0.17 -0.04 2.28 2.27 2dfbA1 PRO 83 HB3 0.07 0.03 -0.00 -0.04 2.02 2.07 2dfbA1 PRO 83 HG2 0.05 -0.01 -0.19 -0.04 2.03 1.84 2dfbA1 PRO 83 HG3 0.08 0.09 -0.13 -0.04 2.03 2.03 2dfbA1 PRO 83 HD2 0.02 0.11 -0.06 -0.04 3.68 3.72 2dfbA1 PRO 83 HD3 0.03 0.11 0.09 -0.04 3.65 3.84 2dfbA1 LEU 84 H 0.02 0.13 0.12 -0.55 8.37 8.09 2dfbA1 LEU 84 HA 0.00 0.34 0.70 -0.75 4.35 4.64 2dfbA1 LEU 84 HB2 -0.02 -0.07 0.16 -0.04 1.64 1.67 2dfbA1 LEU 84 HB3 0.04 0.03 0.20 -0.04 1.64 1.88 2dfbA1 LEU 84 HG -0.11 0.04 -0.25 -0.04 1.64 1.28 2dfbA1 LEU 84 HD13 -0.15 0.02 0.03 -0.04 0.93 0.79 2dfbA1 LEU 84 HD23 -0.11 0.01 -0.12 -0.04 0.89 0.63 2dfbA1 ILE 85 H 0.01 0.51 0.34 -0.55 8.25 8.56 2dfbA1 ILE 85 HA -0.12 0.34 0.86 -0.75 4.18 4.51 2dfbA1 ILE 85 HB -0.19 -0.15 -0.04 -0.04 1.89 1.47 2dfbA1 ILE 85 HG12 -0.07 -0.07 -0.84 -0.04 1.49 0.47 2dfbA1 ILE 85 HG13 -0.20 0.12 -0.16 -0.04 1.21 0.93 2dfbA1 ILE 85 HG23 -0.82 0.00 -0.35 -0.04 0.93 -0.28 2dfbA1 ILE 85 HD13 -0.22 0.03 -0.08 -0.04 0.88 0.56 2dfbA1 GLU 86 H -0.35 0.54 0.29 -0.55 8.60 8.53 2dfbA1 GLU 86 HA -1.64 0.22 1.04 -0.75 4.29 3.16 2dfbA1 GLU 86 HB2 -2.03 -0.04 0.01 -0.04 2.09 -0.01 2dfbA1 GLU 86 HB3 -0.49 -0.01 0.12 -0.04 1.99 1.57 2dfbA1 GLU 86 HG2 -0.77 0.02 -0.18 -0.04 2.34 1.37 2dfbA1 GLU 86 HG3 -1.94 0.01 -0.00 -0.04 2.34 0.37 2dfbA1 TYR 87 H -1.17 0.68 0.33 -0.55 8.29 7.57 2dfbA1 TYR 87 HA -0.48 0.29 1.12 -0.75 4.56 4.74 2dfbA1 TYR 87 HB2 0.08 0.02 -0.08 -0.04 3.06 3.05 2dfbA1 TYR 87 HB3 -0.24 -0.03 -0.27 -0.04 2.98 2.39 2dfbA1 TYR 87 HD2 0.06 0.02 -0.47 -0.04 7.15 6.71 2dfbA1 TYR 87 HE2 0.01 0.03 -0.39 -0.04 6.85 6.46 2dfbA1 TYR 88 H 0.11 0.57 0.31 -0.55 8.29 8.74 2dfbA1 TYR 88 HA 0.07 0.30 1.05 -0.75 4.56 5.22 2dfbA1 TYR 88 HB2 -0.40 -0.01 0.05 -0.04 3.06 2.65 2dfbA1 TYR 88 HB3 0.07 -0.03 -0.20 -0.04 2.98 2.79 2dfbA1 TYR 88 HD2 -0.64 0.02 -0.26 -0.04 7.15 6.23 2dfbA1 TYR 88 HE2 -0.14 -0.01 -0.21 -0.04 6.85 6.45 2dfbA1 ILE 89 H 0.26 0.79 0.25 -0.55 8.25 9.00 2dfbA1 ILE 89 HA 0.25 0.18 0.90 -0.75 4.18 4.75 2dfbA1 ILE 89 HB -0.02 -0.08 0.23 -0.04 1.89 1.97 2dfbA1 ILE 89 HG12 -0.43 0.02 -0.07 -0.04 1.49 0.96 2dfbA1 ILE 89 HG13 0.26 -0.03 -0.37 -0.04 1.21 1.03 2dfbA1 ILE 89 HG23 -0.48 -0.00 -0.10 -0.04 0.93 0.30 2dfbA1 ILE 89 HD13 -0.46 -0.01 -0.11 -0.04 0.88 0.26 2dfbA1 VAL 90 H 0.37 0.78 0.27 -0.55 8.24 9.10 2dfbA1 VAL 90 HA 0.22 0.09 0.65 -0.75 4.13 4.33 2dfbA1 VAL 90 HB 0.28 -0.06 0.22 -0.04 2.12 2.52 2dfbA1 VAL 90 HG13 0.22 -0.01 -0.08 -0.04 0.97 1.06 2dfbA1 VAL 90 HG23 0.33 0.01 -0.14 -0.04 0.95 1.10 2dfbA1 GLU 91 H 0.07 0.54 0.55 -0.55 8.60 9.21 2dfbA1 GLU 91 HA 0.14 0.07 0.71 -0.75 4.29 4.46 2dfbA1 GLU 91 HB2 -0.07 0.05 0.03 -0.04 2.09 2.07 2dfbA1 GLU 91 HB3 0.19 0.04 0.02 -0.04 1.99 2.20 2dfbA1 GLU 91 HG2 0.02 0.02 -0.05 -0.04 2.34 2.29 2dfbA1 GLU 91 HG3 -0.28 -0.04 -0.15 -0.04 2.34 1.83 2dfbA1 ASN 92 H -0.01 0.36 0.28 -0.55 8.53 8.61 2dfbA1 ASN 92 HA -0.85 0.09 0.60 -0.75 4.76 3.85 2dfbA1 ASN 92 HB2 -0.02 0.29 -0.23 -0.04 2.88 2.88 2dfbA1 ASN 92 HB3 -0.10 -0.09 -0.04 -0.04 2.79 2.52 2dfbA1 ASN 92 HD21 0.18 0.00 -0.09 -0.04 7.03 7.08 2dfbA1 ASN 92 HD22 0.19 0.05 -0.30 -0.04 7.74 7.63 2dfbA1 PHE 93 H -0.61 0.36 0.25 -0.55 8.34 7.79 2dfbA1 PHE 93 HA 0.34 0.10 0.58 -0.75 4.62 4.89 2dfbA1 PHE 93 HB2 0.32 0.07 0.26 -0.04 3.15 3.76 2dfbA1 PHE 93 HB3 0.19 -0.01 0.16 -0.04 3.06 3.35 2dfbA1 PHE 93 HD2 0.08 0.07 -0.40 -0.04 7.28 6.99 2dfbA1 PHE 93 HE2 0.16 0.04 -0.16 -0.04 7.38 7.38 2dfbA1 PHE 93 HZ 0.10 -0.00 -0.06 -0.04 7.32 7.31 2dfbA1 GLY 94 H 0.49 0.37 0.30 -0.55 8.43 9.04 2dfbA1 GLY 94 HA2 0.21 0.17 0.69 -0.51 4.01 4.56 2dfbA1 GLY 94 HA3 0.25 0.18 0.54 -0.51 4.01 4.47 2dfbA1 THR 95 H 0.23 0.36 0.00 -0.55 8.28 8.32 2dfbA1 THR 95 HA 0.20 0.16 0.41 -0.75 4.39 4.41 2dfbA1 THR 95 HB 0.14 0.04 0.05 -0.04 4.32 4.51 2dfbA1 THR 95 HG23 0.11 0.00 0.04 -0.04 1.22 1.33 2dfbA1 TYR 96 H 0.33 0.05 -0.32 -0.55 8.29 7.80 2dfbA1 TYR 96 HA -0.02 0.19 0.88 -0.75 4.56 4.87 2dfbA1 TYR 96 HB2 0.03 0.01 -0.17 -0.04 3.06 2.89 2dfbA1 TYR 96 HB3 0.06 -0.08 -0.01 -0.04 2.98 2.91 2dfbA1 TYR 96 HD2 0.00 -0.03 -0.12 -0.04 7.15 6.96 2dfbA1 TYR 96 HE2 -0.14 -0.01 -0.08 -0.04 6.85 6.57 2dfbA1 ASN 97 H -0.44 0.19 0.04 -0.55 8.53 7.77 2dfbA1 ASN 97 HA -1.98 0.17 0.62 -0.75 4.76 2.82 2dfbA1 ASN 97 HB2 -0.43 0.10 0.05 -0.04 2.88 2.55 2dfbA1 ASN 97 HB3 -0.51 -0.03 0.12 -0.04 2.79 2.33 2dfbA1 ASN 97 HD21 -0.04 0.03 -0.09 -0.04 7.03 6.87 2dfbA1 ASN 97 HD22 0.01 0.04 -0.05 -0.04 7.74 7.71 2dfbA1 PRO 98 HA -0.90 0.10 0.17 -0.51 4.44 3.30 2dfbA1 PRO 98 HB2 -2.31 0.04 -0.12 -0.04 2.28 -0.15 2dfbA1 PRO 98 HB3 -1.21 0.02 -0.04 -0.04 2.02 0.75 2dfbA1 PRO 98 HG2 -0.88 0.02 -0.10 -0.04 2.03 1.02 2dfbA1 PRO 98 HG3 -0.91 0.04 -0.04 -0.04 2.03 1.07 2dfbA1 PRO 98 HD2 -0.95 0.07 0.14 -0.04 3.68 2.90 2dfbA1 PRO 98 HD3 -0.78 0.29 0.18 -0.04 3.65 3.30 2dfbA1 SER 99 H -0.92 0.04 -0.57 -0.55 8.46 6.46 2dfbA1 SER 99 HA -1.03 0.19 0.57 -0.75 4.49 3.47 2dfbA1 SER 99 HB2 -2.39 0.03 -0.07 -0.04 3.95 1.49 2dfbA1 SER 99 HB3 -1.19 -0.02 -0.15 -0.04 3.93 2.53 2dfbA1 THR 100 H -0.74 0.47 -0.29 -0.55 8.28 7.17 2dfbA1 THR 100 HA -0.26 -0.02 0.40 -0.75 4.39 3.75 2dfbA1 THR 100 HB -0.15 0.03 0.07 -0.04 4.32 4.22 2dfbA1 THR 100 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 2dfbA1 GLY 101 H -0.12 0.11 0.17 -0.55 8.43 8.05 2dfbA1 GLY 101 HA2 -0.05 -0.04 0.35 -0.51 4.01 3.76 2dfbA1 GLY 101 HA3 -0.06 0.11 0.55 -0.51 4.01 4.09 2dfbA1 ALA 102 H -0.23 0.51 -0.48 -0.55 8.40 7.66 2dfbA1 ALA 102 HA -0.04 0.06 0.51 -0.75 4.34 4.11 2dfbA1 ALA 102 HB3 -0.23 0.03 -0.07 -0.04 1.41 1.09 2dfbA1 THR 103 H 0.05 0.17 0.21 -0.55 8.28 8.16 2dfbA1 THR 103 HA 0.06 0.04 0.58 -0.75 4.39 4.32 2dfbA1 THR 103 HB 0.03 -0.01 0.18 -0.04 4.32 4.48 2dfbA1 THR 103 HG23 0.01 0.02 -0.09 -0.04 1.22 1.11 2dfbA1 LYS 104 H 0.06 0.10 0.23 -0.55 8.42 8.26 2dfbA1 LYS 104 HA -0.40 0.19 0.60 -0.75 4.32 3.96 2dfbA1 LYS 104 HB2 0.00 0.02 0.13 -0.04 1.87 1.99 2dfbA1 LYS 104 HB3 -0.04 -0.03 0.20 -0.04 1.79 1.88 2dfbA1 LYS 104 HG2 -0.14 -0.10 -0.10 -0.04 1.46 1.08 2dfbA1 LYS 104 HG3 -0.43 0.09 0.18 -0.04 1.46 1.26 2dfbA1 LYS 104 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.63 2dfbA1 LYS 104 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.61 2dfbA1 LYS 104 HE2 -0.05 -0.05 -0.07 -0.04 2.99 2.77 2dfbA1 LYS 104 HE3 -0.08 0.07 0.02 -0.04 2.99 2.96 2dfbA1 LEU 105 H -0.27 0.78 0.40 -0.55 8.37 8.74 2dfbA1 LEU 105 HA -0.07 0.16 0.84 -0.75 4.35 4.53 2dfbA1 LEU 105 HB2 -0.11 -0.05 -0.13 -0.04 1.64 1.32 2dfbA1 LEU 105 HB3 -0.08 0.04 0.13 -0.04 1.64 1.69 2dfbA1 LEU 105 HG -0.05 0.13 -0.17 -0.04 1.64 1.52 2dfbA1 LEU 105 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.71 2dfbA1 LEU 105 HD23 -0.05 0.05 -0.12 -0.04 0.89 0.73 2dfbA1 GLY 106 H -0.15 0.14 0.16 -0.55 8.43 8.03 2dfbA1 GLY 106 HA2 -0.04 0.02 0.24 -0.51 4.01 3.72 2dfbA1 GLY 106 HA3 -0.02 0.26 0.95 -0.51 4.01 4.69 2dfbA1 GLU 107 H 0.00 0.29 0.26 -0.55 8.60 8.61 2dfbA1 GLU 107 HA 0.06 0.29 1.04 -0.75 4.29 4.93 2dfbA1 GLU 107 HB2 0.02 -0.03 0.05 -0.04 2.09 2.08 2dfbA1 GLU 107 HB3 0.05 -0.01 0.05 -0.04 1.99 2.04 2dfbA1 GLU 107 HG2 0.02 0.07 -0.02 -0.04 2.34 2.36 2dfbA1 GLU 107 HG3 -0.01 -0.11 -0.36 -0.04 2.34 1.82 2dfbA1 VAL 108 H 0.13 0.62 0.35 -0.55 8.24 8.78 2dfbA1 VAL 108 HA -0.01 0.11 0.68 -0.75 4.13 4.16 2dfbA1 VAL 108 HB -0.03 0.09 -0.08 -0.04 2.12 2.06 2dfbA1 VAL 108 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.74 2dfbA1 VAL 108 HG23 -0.23 0.04 -0.16 -0.04 0.95 0.56 2dfbA1 THR 109 H -0.02 0.21 0.15 -0.55 8.28 8.08 2dfbA1 THR 109 HA 0.12 0.25 0.99 -0.75 4.39 5.00 2dfbA1 THR 109 HB 0.00 0.00 0.11 -0.04 4.32 4.40 2dfbA1 THR 109 HG23 0.04 -0.02 -0.21 -0.04 1.22 0.99 2dfbA1 SER 110 H 0.20 0.76 0.28 -0.55 8.46 9.15 2dfbA1 SER 110 HA -0.02 0.04 0.64 -0.75 4.49 4.39 2dfbA1 SER 110 HB2 -0.35 0.06 -0.38 -0.04 3.95 3.25 2dfbA1 SER 110 HB3 -0.14 0.04 -0.08 -0.04 3.93 3.71 2dfbA1 ASP 111 H 0.03 0.15 0.15 -0.55 8.40 8.19 2dfbA1 ASP 111 HA 0.06 0.02 0.39 -0.75 4.63 4.35 2dfbA1 ASP 111 HB2 0.21 0.12 -0.05 -0.04 2.71 2.95 2dfbA1 ASP 111 HB3 0.12 0.10 0.30 -0.04 2.70 3.18 2dfbA1 GLY 112 H 0.07 -0.02 -0.24 -0.55 8.43 7.70 2dfbA1 GLY 112 HA2 0.04 -0.03 0.27 -0.51 4.01 3.78 2dfbA1 GLY 112 HA3 0.06 0.17 0.47 -0.51 4.01 4.19 2dfbA1 SER 113 H 0.14 0.38 -0.15 -0.55 8.46 8.29 2dfbA1 SER 113 HA 0.03 0.09 0.73 -0.75 4.49 4.59 2dfbA1 SER 113 HB2 -0.01 0.15 -0.16 -0.04 3.95 3.88 2dfbA1 SER 113 HB3 -0.11 0.03 -0.07 -0.04 3.93 3.74 2dfbA1 VAL 114 H 0.02 0.14 0.18 -0.55 8.24 8.04 2dfbA1 VAL 114 HA 0.14 0.15 0.85 -0.75 4.13 4.52 2dfbA1 VAL 114 HB 0.03 -0.01 0.10 -0.04 2.12 2.20 2dfbA1 VAL 114 HG13 0.07 0.01 -0.12 -0.04 0.97 0.89 2dfbA1 VAL 114 HG23 0.04 -0.00 -0.00 -0.04 0.95 0.94 2dfbA1 TYR 115 H 0.31 0.70 0.41 -0.55 8.29 9.15 2dfbA1 TYR 115 HA 0.16 0.29 0.81 -0.75 4.56 5.07 2dfbA1 TYR 115 HB2 0.20 -0.00 0.02 -0.04 3.06 3.24 2dfbA1 TYR 115 HB3 0.27 -0.05 -0.21 -0.04 2.98 2.94 2dfbA1 TYR 115 HD2 0.19 0.00 -0.42 -0.04 7.15 6.88 2dfbA1 TYR 115 HE2 0.13 0.16 -0.14 -0.04 6.85 6.96 2dfbA1 ASP 116 H 0.25 0.49 0.25 -0.55 8.40 8.85 2dfbA1 ASP 116 HA 0.03 0.24 1.02 -0.75 4.63 5.16 2dfbA1 ASP 116 HB2 0.29 -0.02 0.10 -0.04 2.71 3.05 2dfbA1 ASP 116 HB3 -0.14 0.05 0.07 -0.04 2.70 2.64 2dfbA1 ILE 117 H -0.19 0.64 0.30 -0.55 8.25 8.45 2dfbA1 ILE 117 HA 0.19 0.40 0.89 -0.75 4.18 4.90 2dfbA1 ILE 117 HB -0.03 -0.06 -0.24 -0.04 1.89 1.53 2dfbA1 ILE 117 HG12 0.44 0.01 -0.23 -0.04 1.49 1.67 2dfbA1 ILE 117 HG13 0.17 -0.08 -0.42 -0.04 1.21 0.83 2dfbA1 ILE 117 HG23 0.01 0.02 -0.22 -0.04 0.93 0.69 2dfbA1 ILE 117 HD13 0.17 -0.01 -0.38 -0.04 0.88 0.63 2dfbA1 TYR 118 H 0.19 0.58 0.37 -0.55 8.29 8.89 2dfbA1 TYR 118 HA 0.00 0.21 0.90 -0.75 4.56 4.92 2dfbA1 TYR 118 HB2 0.01 -0.08 -0.18 -0.04 3.06 2.76 2dfbA1 TYR 118 HB3 -0.04 0.10 -0.12 -0.04 2.98 2.87 2dfbA1 TYR 118 HD2 0.00 0.06 -0.53 -0.04 7.15 6.64 2dfbA1 TYR 118 HE2 -0.01 0.01 -0.18 -0.04 6.85 6.63 2dfbA1 ARG 119 H 0.11 0.34 0.23 -0.55 8.46 8.59 2dfbA1 ARG 119 HA 0.23 0.32 1.07 -0.75 4.34 5.20 2dfbA1 ARG 119 HB2 -0.08 -0.02 0.02 -0.04 1.90 1.78 2dfbA1 ARG 119 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.82 2dfbA1 ARG 119 HG2 0.12 0.05 -0.05 -0.04 1.67 1.74 2dfbA1 ARG 119 HG3 0.20 0.06 0.09 -0.04 1.67 1.99 2dfbA1 ARG 119 HD2 -0.89 -0.05 -0.03 -0.04 3.22 2.21 2dfbA1 ARG 119 HD3 -0.27 0.02 -0.05 -0.04 3.22 2.88 2dfbA1 THR 120 H 0.30 0.55 0.32 -0.55 8.28 8.90 2dfbA1 THR 120 HA 0.13 0.16 0.67 -0.75 4.39 4.59 2dfbA1 THR 120 HB 0.10 -0.00 0.09 -0.04 4.32 4.47 2dfbA1 THR 120 HG23 -0.01 0.01 -0.20 -0.04 1.22 0.98 2dfbA1 GLN 121 H 0.07 0.26 0.16 -0.55 8.47 8.41 2dfbA1 GLN 121 HA -0.03 0.21 1.08 -0.75 4.36 4.86 2dfbA1 GLN 121 HB2 0.16 0.00 -0.15 -0.04 2.15 2.12 2dfbA1 GLN 121 HB3 0.00 -0.02 0.02 -0.04 2.02 1.98 2dfbA1 GLN 121 HG2 -0.21 0.02 -0.32 -0.04 2.40 1.85 2dfbA1 GLN 121 HG3 -0.42 0.04 -0.12 -0.04 2.39 1.85 2dfbA1 GLN 121 HE21 -0.03 -0.01 -0.07 -0.04 6.97 6.82 2dfbA1 GLN 121 HE22 -0.04 -0.01 -0.11 -0.04 7.69 7.50 2dfbA1 ARG 122 H -0.44 0.77 0.34 -0.55 8.46 8.57 2dfbA1 ARG 122 HA -0.20 0.13 0.80 -0.75 4.34 4.32 2dfbA1 ARG 122 HB2 -1.62 0.02 0.11 -0.04 1.90 0.37 2dfbA1 ARG 122 HB3 -0.47 0.02 -0.02 -0.04 1.80 1.28 2dfbA1 ARG 122 HG2 -0.20 -0.07 -0.28 -0.04 1.67 1.08 2dfbA1 ARG 122 HG3 -0.23 0.01 -0.12 -0.04 1.67 1.29 2dfbA1 ARG 122 HD2 -0.07 0.03 0.02 -0.04 3.22 3.16 2dfbA1 ARG 122 HD3 0.04 -0.00 -0.11 -0.04 3.22 3.11 2dfbA1 VAL 123 H -0.12 0.25 0.06 -0.55 8.24 7.88 2dfbA1 VAL 123 HA -0.12 0.05 0.86 -0.75 4.13 4.16 2dfbA1 VAL 123 HB -0.05 0.03 0.11 -0.04 2.12 2.17 2dfbA1 VAL 123 HG13 -0.04 0.00 -0.09 -0.04 0.97 0.81 2dfbA1 VAL 123 HG23 -0.08 0.01 -0.18 -0.04 0.95 0.65 2dfbA1 ASN 124 H -0.03 0.09 -0.13 -0.55 8.53 7.92 2dfbA1 ASN 124 HA 0.03 -0.06 0.09 -0.75 4.76 4.07 2dfbA1 ASN 124 HB2 0.00 0.13 -0.17 -0.04 2.88 2.80 2dfbA1 ASN 124 HB3 0.02 -0.00 0.09 -0.04 2.79 2.85 2dfbA1 ASN 124 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.96 2dfbA1 ASN 124 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.60 2dfbA1 GLN 125 H 0.09 0.62 0.01 -0.55 8.47 8.65 2dfbA1 GLN 125 HA 0.09 0.21 0.85 -0.75 4.36 4.75 2dfbA1 GLN 125 HB2 0.09 -0.00 -0.13 -0.04 2.15 2.07 2dfbA1 GLN 125 HB3 0.14 0.04 0.02 -0.04 2.02 2.18 2dfbA1 GLN 125 HG2 -0.03 0.09 -0.55 -0.04 2.40 1.87 2dfbA1 GLN 125 HG3 -0.05 -0.10 -0.09 -0.04 2.39 2.11 2dfbA1 GLN 125 HE21 0.03 -0.03 0.00 -0.04 6.97 6.93 2dfbA1 GLN 125 HE22 -0.01 -0.08 0.00 -0.04 7.69 7.56 2dfbA1 PRO 126 HA 0.04 -0.00 0.30 -0.51 4.44 4.27 2dfbA1 PRO 126 HB2 -0.04 0.01 -0.08 -0.04 2.28 2.13 2dfbA1 PRO 126 HB3 0.01 0.02 0.02 -0.04 2.02 2.03 2dfbA1 PRO 126 HG2 0.15 0.04 0.04 -0.04 2.03 2.21 2dfbA1 PRO 126 HG3 0.10 0.04 0.04 -0.04 2.03 2.17 2dfbA1 PRO 126 HD2 0.13 0.09 0.14 -0.04 3.68 4.01 2dfbA1 PRO 126 HD3 0.11 0.18 0.21 -0.04 3.65 4.10 2dfbA1 SER 127 H -0.13 0.18 0.09 -0.55 8.46 8.05 2dfbA1 SER 127 HA -0.46 0.15 0.55 -0.75 4.49 3.99 2dfbA1 SER 127 HB2 -0.78 -0.08 0.05 -0.04 3.95 3.10 2dfbA1 SER 127 HB3 -0.25 0.19 -0.32 -0.04 3.93 3.50 2dfbA1 ILE 128 H -1.63 0.19 0.07 -0.55 8.25 6.32 2dfbA1 ILE 128 HA -0.54 0.11 0.37 -0.75 4.18 3.37 2dfbA1 ILE 128 HB -0.50 0.04 0.07 -0.04 1.89 1.46 2dfbA1 ILE 128 HG12 -1.37 0.00 0.03 -0.04 1.49 0.11 2dfbA1 ILE 128 HG13 -0.55 0.02 -0.13 -0.04 1.21 0.51 2dfbA1 ILE 128 HG23 -1.35 -0.00 -0.01 -0.04 0.93 -0.48 2dfbA1 ILE 128 HD13 -0.34 0.01 -0.12 -0.04 0.88 0.38 2dfbA1 ILE 129 H -0.37 0.06 -0.44 -0.55 8.25 6.95 2dfbA1 ILE 129 HA -0.16 0.21 0.83 -0.75 4.18 4.30 2dfbA1 ILE 129 HB -0.11 0.03 0.12 -0.04 1.89 1.89 2dfbA1 ILE 129 HG12 -0.11 -0.05 -0.05 -0.04 1.49 1.24 2dfbA1 ILE 129 HG13 -0.22 -0.10 -0.09 -0.04 1.21 0.76 2dfbA1 ILE 129 HG23 -0.16 -0.02 -0.16 -0.04 0.93 0.55 2dfbA1 ILE 129 HD13 -0.08 0.05 -0.33 -0.04 0.88 0.49 2dfbA1 GLY 130 H -0.18 0.30 -0.17 -0.55 8.43 7.84 2dfbA1 GLY 130 HA2 -0.06 0.00 0.29 -0.51 4.01 3.73 2dfbA1 GLY 130 HA3 -0.05 0.24 0.83 -0.51 4.01 4.51 2dfbA1 THR 131 H -0.00 0.10 0.08 -0.55 8.28 7.90 2dfbA1 THR 131 HA 0.06 0.17 0.19 -0.75 4.39 4.05 2dfbA1 THR 131 HB 0.02 -0.02 0.01 -0.04 4.32 4.29 2dfbA1 THR 131 HG23 0.04 0.01 -0.34 -0.04 1.22 0.89 2dfbA1 ALA 132 H 0.15 0.51 0.24 -0.55 8.40 8.75 2dfbA1 ALA 132 HA 0.07 0.06 0.67 -0.75 4.34 4.38 2dfbA1 ALA 132 HB3 0.12 0.05 -0.26 -0.04 1.41 1.28 2dfbA1 THR 133 H 0.06 0.20 0.21 -0.55 8.28 8.20 2dfbA1 THR 133 HA -0.13 0.35 1.05 -0.75 4.39 4.91 2dfbA1 THR 133 HB -0.04 0.00 0.20 -0.04 4.32 4.45 2dfbA1 THR 133 HG23 -0.17 0.04 -0.04 -0.04 1.22 1.01 2dfbA1 PHE 134 H -0.47 0.64 0.37 -0.55 8.34 8.33 2dfbA1 PHE 134 HA -0.20 0.09 0.71 -0.75 4.62 4.47 2dfbA1 PHE 134 HB2 -0.03 0.23 0.02 -0.04 3.15 3.32 2dfbA1 PHE 134 HB3 -0.00 0.01 -0.20 -0.04 3.06 2.83 2dfbA1 PHE 134 HD2 -0.04 0.07 -0.47 -0.04 7.28 6.79 2dfbA1 PHE 134 HE2 -0.04 0.07 -0.21 -0.04 7.38 7.16 2dfbA1 PHE 134 HZ 0.20 0.09 -0.11 -0.04 7.32 7.46 2dfbA1 TYR 135 H 0.04 0.21 0.24 -0.55 8.29 8.23 2dfbA1 TYR 135 HA -0.04 0.20 1.04 -0.75 4.56 5.01 2dfbA1 TYR 135 HB2 -0.05 -0.01 0.08 -0.04 3.06 3.04 2dfbA1 TYR 135 HB3 0.06 0.10 0.06 -0.04 2.98 3.16 2dfbA1 TYR 135 HD2 0.05 0.10 -0.02 -0.04 7.15 7.24 2dfbA1 TYR 135 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 2dfbA1 GLN 136 H 0.15 0.69 0.36 -0.55 8.47 9.11 2dfbA1 GLN 136 HA -0.28 0.35 1.02 -0.75 4.36 4.69 2dfbA1 GLN 136 HB2 0.18 -0.12 -0.04 -0.04 2.15 2.13 2dfbA1 GLN 136 HB3 -0.39 0.08 -0.02 -0.04 2.02 1.65 2dfbA1 GLN 136 HG2 -0.01 0.01 -0.12 -0.04 2.40 2.24 2dfbA1 GLN 136 HG3 -0.01 -0.06 -0.31 -0.04 2.39 1.96 2dfbA1 GLN 136 HE21 0.28 -0.01 -0.15 -0.04 6.97 7.06 2dfbA1 GLN 136 HE22 0.15 -0.01 -0.14 -0.04 7.69 7.65 2dfbA1 TYR 137 H -0.46 0.36 0.26 -0.55 8.29 7.90 2dfbA1 TYR 137 HA -0.37 0.29 1.06 -0.75 4.56 4.80 2dfbA1 TYR 137 HB2 -1.07 -0.10 -0.02 -0.04 3.06 1.83 2dfbA1 TYR 137 HB3 -1.74 0.03 -0.05 -0.04 2.98 1.18 2dfbA1 TYR 137 HD2 -0.21 0.06 -0.31 -0.04 7.15 6.64 2dfbA1 TYR 137 HE2 -0.08 0.03 -0.44 -0.04 6.85 6.32 2dfbA1 TRP 138 H -0.03 0.62 0.33 -0.55 7.97 8.35 2dfbA1 TRP 138 HA 0.15 0.27 1.05 -0.75 4.62 5.34 2dfbA1 TRP 138 HB2 0.16 -0.06 -0.02 -0.04 3.23 3.27 2dfbA1 TRP 138 HB3 0.06 -0.02 -0.20 -0.04 3.23 3.04 2dfbA1 TRP 138 HD1 -0.01 0.10 -0.44 -0.04 7.22 6.83 2dfbA1 TRP 138 HE1 -0.09 -0.04 -0.27 -0.04 10.20 9.76 2dfbA1 TRP 138 HE3 -0.29 0.00 -0.18 -0.04 7.59 7.08 2dfbA1 TRP 138 HZ2 -0.24 -0.00 -0.17 -0.04 7.44 6.98 2dfbA1 TRP 138 HZ3 -1.36 -0.03 -0.16 -0.04 7.13 5.54 2dfbA1 TRP 138 HH2 -0.89 -0.02 -0.16 -0.04 7.19 6.08 2dfbA1 SER 139 H 0.60 0.67 0.38 -0.55 8.46 9.56 2dfbA1 SER 139 HA 0.54 0.27 0.69 -0.75 4.49 5.24 2dfbA1 SER 139 HB2 0.26 -0.07 0.18 -0.04 3.95 4.28 2dfbA1 SER 139 HB3 0.37 -0.01 -0.12 -0.04 3.93 4.13 2dfbA1 VAL 140 H 0.47 0.65 0.18 -0.55 8.24 8.99 2dfbA1 VAL 140 HA 0.36 0.12 0.92 -0.75 4.13 4.77 2dfbA1 VAL 140 HB 0.32 -0.03 0.09 -0.04 2.12 2.46 2dfbA1 VAL 140 HG13 0.24 0.02 -0.16 -0.04 0.97 1.03 2dfbA1 VAL 140 HG23 0.10 -0.02 -0.23 -0.04 0.95 0.76 2dfbA1 ARG 141 H 0.21 0.69 0.24 -0.55 8.46 9.04 2dfbA1 ARG 141 HA -0.85 0.02 0.41 -0.75 4.34 3.16 2dfbA1 ARG 141 HB2 -0.19 0.01 0.09 -0.04 1.90 1.76 2dfbA1 ARG 141 HB3 0.01 0.05 0.05 -0.04 1.80 1.88 2dfbA1 ARG 141 HG2 -0.19 -0.25 -0.12 -0.04 1.67 1.07 2dfbA1 ARG 141 HG3 -0.85 -0.05 -0.04 -0.04 1.67 0.69 2dfbA1 ARG 141 HD2 0.13 -0.11 -0.01 -0.04 3.22 3.19 2dfbA1 ARG 141 HD3 0.08 0.11 0.07 -0.04 3.22 3.44 2dfbA1 ARG 142 H -0.17 0.56 0.37 -0.55 8.46 8.67 2dfbA1 ARG 142 HA 0.01 0.09 0.54 -0.75 4.34 4.23 2dfbA1 ARG 142 HB2 -0.03 -0.02 0.20 -0.04 1.90 2.00 2dfbA1 ARG 142 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.77 2dfbA1 ARG 142 HG2 0.04 -0.01 0.01 -0.04 1.67 1.67 2dfbA1 ARG 142 HG3 0.03 0.08 -0.01 -0.04 1.67 1.72 2dfbA1 ARG 142 HD2 0.02 -0.07 0.00 -0.04 3.22 3.13 2dfbA1 ARG 142 HD3 0.01 -0.00 0.00 -0.04 3.22 3.19 2dfbA1 ASN 143 H -0.07 0.10 -0.09 -0.55 8.53 7.92 2dfbA1 ASN 143 HA -0.06 0.10 0.73 -0.75 4.76 4.77 2dfbA1 ASN 143 HB2 -0.01 0.01 0.21 -0.04 2.88 3.05 2dfbA1 ASN 143 HB3 0.00 0.00 0.09 -0.04 2.79 2.85 2dfbA1 ASN 143 HD21 0.00 -0.08 0.15 -0.04 7.03 7.06 2dfbA1 ASN 143 HD22 0.01 0.15 0.15 -0.04 7.74 8.01 2dfbA1 HIS 144 H -0.06 0.11 0.13 -0.55 8.41 8.04 2dfbA1 HIS 144 HA -0.01 0.31 0.43 -0.75 4.63 4.60 2dfbA1 HIS 144 HB2 -0.05 -0.06 0.16 -0.04 3.26 3.27 2dfbA1 HIS 144 HB3 -0.02 -0.02 0.11 -0.04 3.20 3.23 2dfbA1 HIS 144 HD2 -0.10 0.10 -0.32 -0.04 6.97 6.60 2dfbA1 HIS 144 HE1 -1.78 0.02 -0.02 -0.04 7.75 5.93 2dfbA1 ARG 145 H 0.13 0.62 0.38 -0.55 8.46 9.03 2dfbA1 ARG 145 HA 0.12 0.05 0.69 -0.75 4.34 4.44 2dfbA1 ARG 145 HB2 0.09 -0.15 0.22 -0.04 1.90 2.02 2dfbA1 ARG 145 HB3 0.09 0.13 -0.12 -0.04 1.80 1.86 2dfbA1 ARG 145 HG2 0.19 0.06 0.04 -0.04 1.67 1.92 2dfbA1 ARG 145 HG3 0.30 -0.07 -0.21 -0.04 1.67 1.65 2dfbA1 ARG 145 HD2 0.07 0.06 0.15 -0.04 3.22 3.46 2dfbA1 ARG 145 HD3 0.11 0.04 0.02 -0.04 3.22 3.34 2dfbA1 SER 146 H 0.12 0.10 0.21 -0.55 8.46 8.34 2dfbA1 SER 146 HA 0.34 0.17 0.69 -0.75 4.49 4.94 2dfbA1 SER 146 HB2 0.21 -0.05 -0.08 -0.04 3.95 3.99 2dfbA1 SER 146 HB3 0.25 0.05 -0.12 -0.04 3.93 4.06 2dfbA1 SER 147 H 0.01 0.17 0.20 -0.55 8.46 8.30 2dfbA1 SER 147 HA -0.57 0.20 0.46 -0.75 4.49 3.83 2dfbA1 SER 147 HB2 -0.11 -0.03 0.11 -0.04 3.95 3.88 2dfbA1 SER 147 HB3 -0.20 0.07 0.28 -0.04 3.93 4.04 2dfbA1 GLY 148 H -0.81 0.70 0.41 -0.55 8.43 8.18 2dfbA1 GLY 148 HA2 -0.18 0.01 0.31 -0.51 4.01 3.63 2dfbA1 GLY 148 HA3 -0.22 0.19 0.80 -0.51 4.01 4.28 2dfbA1 SER 149 H 0.05 0.31 0.24 -0.55 8.46 8.51 2dfbA1 SER 149 HA 0.15 0.29 0.92 -0.75 4.49 5.10 2dfbA1 SER 149 HB2 0.03 0.01 -0.09 -0.04 3.95 3.86 2dfbA1 SER 149 HB3 0.05 -0.04 0.07 -0.04 3.93 3.97 2dfbA1 VAL 150 H 0.18 0.75 0.26 -0.55 8.24 8.88 2dfbA1 VAL 150 HA 0.13 0.18 0.90 -0.75 4.13 4.58 2dfbA1 VAL 150 HB 0.11 -0.00 0.13 -0.04 2.12 2.32 2dfbA1 VAL 150 HG13 -0.07 -0.02 -0.25 -0.04 0.97 0.59 2dfbA1 VAL 150 HG23 0.24 0.02 -0.21 -0.04 0.95 0.96 2dfbA1 ASN 151 H 0.01 0.22 0.03 -0.55 8.53 8.24 2dfbA1 ASN 151 HA -0.07 0.17 0.78 -0.75 4.76 4.89 2dfbA1 ASN 151 HB2 -0.04 0.05 0.08 -0.04 2.88 2.93 2dfbA1 ASN 151 HB3 -0.09 -0.02 0.22 -0.04 2.79 2.85 2dfbA1 ASN 151 HD21 -0.08 0.06 -0.01 -0.04 7.03 6.96 2dfbA1 ASN 151 HD22 -0.07 0.02 0.04 -0.04 7.74 7.69 2dfbA1 THR 152 H -0.17 0.73 0.19 -0.55 8.28 8.48 2dfbA1 THR 152 HA -0.47 0.02 0.15 -0.75 4.39 3.34 2dfbA1 THR 152 HB -1.22 -0.01 -0.03 -0.04 4.32 3.02 2dfbA1 THR 152 HG23 -0.14 0.04 -0.02 -0.04 1.22 1.05 2dfbA1 ALA 153 H -0.22 0.12 -0.34 -0.55 8.40 7.42 2dfbA1 ALA 153 HA -0.16 0.21 0.43 -0.75 4.34 4.07 2dfbA1 ALA 153 HB3 -0.11 -0.00 0.07 -0.04 1.41 1.33 2dfbA1 ASN 154 H -0.28 0.29 -0.28 -0.55 8.53 7.72 2dfbA1 ASN 154 HA -0.25 0.06 0.44 -0.75 4.76 4.26 2dfbA1 ASN 154 HB2 -0.43 0.09 0.09 -0.04 2.88 2.59 2dfbA1 ASN 154 HB3 -0.38 0.05 -0.01 -0.04 2.79 2.41 2dfbA1 ASN 154 HD21 -0.10 0.00 0.06 -0.04 7.03 6.96 2dfbA1 ASN 154 HD22 -0.12 -0.09 0.13 -0.04 7.74 7.61 2dfbA1 HIS 155 H -0.60 0.25 -0.26 -0.55 8.41 7.26 2dfbA1 HIS 155 HA -0.61 0.06 0.44 -0.75 4.63 3.76 2dfbA1 HIS 155 HB2 -1.15 0.11 0.07 -0.04 3.26 2.26 2dfbA1 HIS 155 HB3 -1.33 0.00 -0.11 -0.04 3.20 1.72 2dfbA1 HIS 155 HD2 -0.47 0.07 -0.18 -0.04 6.97 6.35 2dfbA1 HIS 155 HE1 -2.07 0.03 -0.17 -0.04 7.75 5.50 2dfbA1 PHE 156 H -0.80 0.61 0.02 -0.55 8.34 7.61 2dfbA1 PHE 156 HA -0.59 0.04 0.26 -0.75 4.62 3.58 2dfbA1 PHE 156 HB2 -0.25 0.07 0.09 -0.04 3.15 3.01 2dfbA1 PHE 156 HB3 -0.18 -0.01 0.01 -0.04 3.06 2.84 2dfbA1 PHE 156 HD2 -0.69 0.06 -0.14 -0.04 7.28 6.46 2dfbA1 PHE 156 HE2 -0.48 0.06 -0.11 -0.04 7.38 6.80 2dfbA1 PHE 156 HZ -0.29 -0.02 -0.15 -0.04 7.32 6.82 2dfbA1 ASN 157 H -0.17 0.64 -0.17 -0.55 8.53 8.29 2dfbA1 ASN 157 HA -0.02 0.02 0.57 -0.75 4.76 4.57 2dfbA1 ASN 157 HB2 -0.13 0.10 0.13 -0.04 2.88 2.94 2dfbA1 ASN 157 HB3 -0.07 -0.05 0.00 -0.04 2.79 2.64 2dfbA1 ASN 157 HD21 -0.06 -0.07 -0.02 -0.04 7.03 6.84 2dfbA1 ASN 157 HD22 -0.09 -0.04 -0.06 -0.04 7.74 7.51 2dfbA1 ALA 158 H -0.21 0.43 -0.23 -0.55 8.40 7.86 2dfbA1 ALA 158 HA -0.03 0.01 0.44 -0.75 4.34 4.01 2dfbA1 ALA 158 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 2dfbA1 TRP 159 H -0.05 0.66 -0.14 -0.55 7.97 7.90 2dfbA1 TRP 159 HA -0.12 -0.00 0.40 -0.75 4.62 4.15 2dfbA1 TRP 159 HB2 -0.01 0.09 0.10 -0.04 3.23 3.36 2dfbA1 TRP 159 HB3 -0.25 0.02 -0.04 -0.04 3.23 2.92 2dfbA1 TRP 159 HD1 -0.01 -0.05 -0.19 -0.04 7.22 6.93 2dfbA1 TRP 159 HE1 0.14 -0.03 -0.25 -0.04 10.20 10.02 2dfbA1 TRP 159 HE3 0.16 0.07 -0.19 -0.04 7.59 7.59 2dfbA1 TRP 159 HZ2 0.14 0.00 -0.24 -0.04 7.44 7.30 2dfbA1 TRP 159 HZ3 -0.19 -0.02 -0.24 -0.04 7.13 6.64 2dfbA1 TRP 159 HH2 0.26 -0.06 -0.33 -0.04 7.19 7.02 2dfbA1 ALA 160 H 0.12 0.53 -0.18 -0.55 8.40 8.32 2dfbA1 ALA 160 HA 0.03 0.00 0.20 -0.75 4.34 3.83 2dfbA1 ALA 160 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 2dfbA1 GLN 161 H 0.02 0.57 -0.17 -0.55 8.47 8.34 2dfbA1 GLN 161 HA -0.00 -0.04 0.43 -0.75 4.36 3.99 2dfbA1 GLN 161 HB2 -0.01 -0.04 0.13 -0.04 2.15 2.19 2dfbA1 GLN 161 HB3 0.01 0.21 0.22 -0.04 2.02 2.41 2dfbA1 GLN 161 HG2 -0.01 0.03 -0.21 -0.04 2.40 2.18 2dfbA1 GLN 161 HG3 -0.01 -0.08 0.03 -0.04 2.39 2.29 2dfbA1 GLN 161 HE21 -0.01 -0.04 0.06 -0.04 6.97 6.94 2dfbA1 GLN 161 HE22 -0.00 0.05 -0.00 -0.04 7.69 7.69 2dfbA1 GLN 162 H 0.02 0.41 -0.37 -0.55 8.47 7.99 2dfbA1 GLN 162 HA -0.02 0.05 0.59 -0.75 4.36 4.22 2dfbA1 GLN 162 HB2 -0.02 0.03 0.11 -0.04 2.15 2.23 2dfbA1 GLN 162 HB3 -0.05 -0.04 0.18 -0.04 2.02 2.07 2dfbA1 GLN 162 HG2 0.03 0.15 0.07 -0.04 2.40 2.61 2dfbA1 GLN 162 HG3 0.01 0.07 0.08 -0.04 2.39 2.51 2dfbA1 GLN 162 HE21 -0.02 -0.12 0.04 -0.04 6.97 6.82 2dfbA1 GLN 162 HE22 -0.03 0.24 0.17 -0.04 7.69 8.03 2dfbA1 GLY 163 H -0.03 0.49 -0.46 -0.55 8.43 7.89 2dfbA1 GLY 163 HA2 -0.03 -0.00 0.25 -0.51 4.01 3.72 2dfbA1 GLY 163 HA3 -0.06 0.09 0.70 -0.51 4.01 4.23 2dfbA1 LEU 164 H -0.11 0.66 -0.10 -0.55 8.37 8.28 2dfbA1 LEU 164 HA -0.31 0.09 0.65 -0.75 4.35 4.03 2dfbA1 LEU 164 HB2 -0.43 -0.06 0.01 -0.04 1.64 1.12 2dfbA1 LEU 164 HB3 -1.97 -0.05 -0.10 -0.04 1.64 -0.51 2dfbA1 LEU 164 HG -0.28 0.09 -0.25 -0.04 1.64 1.15 2dfbA1 LEU 164 HD13 -0.57 -0.03 -0.13 -0.04 0.93 0.16 2dfbA1 LEU 164 HD23 -0.34 0.02 -0.21 -0.04 0.89 0.31 2dfbA1 THR 165 H 0.06 0.22 -0.03 -0.55 8.28 7.99 2dfbA1 THR 165 HA 0.08 0.06 0.49 -0.75 4.39 4.26 2dfbA1 THR 165 HB 0.08 -0.03 -0.01 -0.04 4.32 4.33 2dfbA1 THR 165 HG23 0.04 0.00 -0.18 -0.04 1.22 1.05 2dfbA1 LEU 166 H 0.08 0.16 0.12 -0.55 8.37 8.18 2dfbA1 LEU 166 HA 0.07 0.12 0.75 -0.75 4.35 4.54 2dfbA1 LEU 166 HB2 -0.08 -0.03 0.03 -0.04 1.64 1.51 2dfbA1 LEU 166 HB3 -0.13 0.07 -0.15 -0.04 1.64 1.39 2dfbA1 LEU 166 HG 0.27 0.04 -0.28 -0.04 1.64 1.63 2dfbA1 LEU 166 HD13 -0.57 -0.02 -0.14 -0.04 0.93 0.17 2dfbA1 LEU 166 HD23 -0.02 0.00 -0.22 -0.04 0.89 0.61 2dfbA1 GLY 167 H -0.01 0.11 -0.14 -0.55 8.43 7.85 2dfbA1 GLY 167 HA2 -0.01 0.16 0.64 -0.51 4.01 4.29 2dfbA1 GLY 167 HA3 -0.01 0.25 -0.04 -0.51 4.01 3.69 2dfbA1 THR 168 H -0.03 0.55 0.19 -0.55 8.28 8.45 2dfbA1 THR 168 HA -0.04 0.05 0.55 -0.75 4.39 4.20 2dfbA1 THR 168 HB -0.03 0.00 0.06 -0.04 4.32 4.31 2dfbA1 THR 168 HG23 -0.02 0.03 0.04 -0.04 1.22 1.23 2dfbA1 MET 169 H -0.05 0.10 0.14 -0.55 8.47 8.12 2dfbA1 MET 169 HA -0.03 0.06 0.45 -0.75 4.52 4.24 2dfbA1 MET 169 HB2 -0.02 0.10 0.05 -0.04 2.15 2.24 2dfbA1 MET 169 HB3 0.01 0.07 -0.04 -0.04 2.03 2.02 2dfbA1 MET 169 HG2 -0.10 -0.02 -0.07 -0.04 2.63 2.40 2dfbA1 MET 169 HG3 -0.07 -0.12 -0.46 -0.04 2.56 1.86 2dfbA1 MET 169 HE3 -0.61 -0.03 -0.26 -0.04 2.10 1.16 2dfbA1 ASP 170 H -0.03 0.60 0.28 -0.55 8.40 8.70 2dfbA1 ASP 170 HA -0.06 0.11 0.62 -0.75 4.63 4.55 2dfbA1 ASP 170 HB2 -0.10 0.01 -0.06 -0.04 2.71 2.52 2dfbA1 ASP 170 HB3 -0.17 -0.02 0.10 -0.04 2.70 2.57 2dfbA1 TYR 171 H -0.18 0.08 0.15 -0.55 8.29 7.79 2dfbA1 TYR 171 HA -0.12 0.16 0.53 -0.75 4.56 4.37 2dfbA1 TYR 171 HB2 -0.13 0.08 0.04 -0.04 3.06 3.01 2dfbA1 TYR 171 HB3 -0.42 -0.02 0.08 -0.04 2.98 2.58 2dfbA1 TYR 171 HD2 0.04 0.03 -0.21 -0.04 7.15 6.98 2dfbA1 TYR 171 HE2 0.07 0.02 -0.18 -0.04 6.85 6.72 2dfbA1 GLN 172 H 0.35 0.54 0.21 -0.55 8.47 9.01 2dfbA1 GLN 172 HA 0.18 0.21 0.81 -0.75 4.36 4.81 2dfbA1 GLN 172 HB2 0.24 0.06 -0.15 -0.04 2.15 2.25 2dfbA1 GLN 172 HB3 0.35 -0.05 0.15 -0.04 2.02 2.43 2dfbA1 GLN 172 HG2 0.37 -0.00 -0.17 -0.04 2.40 2.56 2dfbA1 GLN 172 HG3 0.35 0.04 -0.09 -0.04 2.39 2.66 2dfbA1 GLN 172 HE21 0.26 0.39 0.07 -0.04 6.97 7.65 2dfbA1 GLN 172 HE22 0.47 0.02 -0.10 -0.04 7.69 8.04 2dfbA1 ILE 173 H 0.27 0.78 0.31 -0.55 8.25 9.06 2dfbA1 ILE 173 HA 0.30 0.18 0.78 -0.75 4.18 4.68 2dfbA1 ILE 173 HB 0.08 0.11 -0.40 -0.04 1.89 1.64 2dfbA1 ILE 173 HG12 0.45 0.03 -0.20 -0.04 1.49 1.73 2dfbA1 ILE 173 HG13 0.27 -0.04 -0.47 -0.04 1.21 0.93 2dfbA1 ILE 173 HG23 0.23 -0.04 -0.53 -0.04 0.93 0.55 2dfbA1 ILE 173 HD13 0.11 -0.02 -0.35 -0.04 0.88 0.58 2dfbA1 VAL 174 H 0.18 0.65 0.32 -0.55 8.24 8.84 2dfbA1 VAL 174 HA 0.12 0.23 0.99 -0.75 4.13 4.73 2dfbA1 VAL 174 HB 0.27 -0.00 0.19 -0.04 2.12 2.54 2dfbA1 VAL 174 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 2dfbA1 VAL 174 HG23 0.20 -0.00 -0.03 -0.04 0.95 1.07 2dfbA1 ALA 175 H 0.11 0.71 0.23 -0.55 8.40 8.91 2dfbA1 ALA 175 HA 0.04 0.31 0.91 -0.75 4.34 4.85 2dfbA1 ALA 175 HB3 0.01 -0.02 -0.27 -0.04 1.41 1.09 2dfbA1 VAL 176 H 0.22 0.65 0.32 -0.55 8.24 8.89 2dfbA1 VAL 176 HA 0.12 0.28 0.98 -0.75 4.13 4.76 2dfbA1 VAL 176 HB 0.33 -0.01 0.13 -0.04 2.12 2.53 2dfbA1 VAL 176 HG13 0.11 -0.01 -0.23 -0.04 0.97 0.80 2dfbA1 VAL 176 HG23 0.35 -0.01 -0.08 -0.04 0.95 1.17 2dfbA1 GLU 177 H 0.01 0.64 0.28 -0.55 8.60 8.98 2dfbA1 GLU 177 HA -0.48 0.31 1.04 -0.75 4.29 4.40 2dfbA1 GLU 177 HB2 -0.07 -0.03 -0.06 -0.04 2.09 1.90 2dfbA1 GLU 177 HB3 0.04 -0.10 0.06 -0.04 1.99 1.95 2dfbA1 GLU 177 HG2 -0.27 -0.09 -0.29 -0.04 2.34 1.64 2dfbA1 GLU 177 HG3 -0.19 0.27 0.09 -0.04 2.34 2.47 2dfbA1 GLY 178 H -1.52 0.53 0.29 -0.55 8.43 7.19 2dfbA1 GLY 178 HA2 -0.29 0.21 0.84 -0.51 4.01 4.25 2dfbA1 GLY 178 HA3 -0.74 -0.01 0.24 -0.51 4.01 2.99 2dfbA1 TYR 179 H 0.06 0.67 0.01 -0.55 8.29 8.48 2dfbA1 TYR 179 HA 0.01 0.07 0.66 -0.75 4.56 4.54 2dfbA1 TYR 179 HB2 -0.02 0.00 -0.16 -0.04 3.06 2.84 2dfbA1 TYR 179 HB3 -0.00 -0.03 0.03 -0.04 2.98 2.94 2dfbA1 TYR 179 HD2 0.12 -0.02 -0.04 -0.04 7.15 7.17 2dfbA1 TYR 179 HE2 0.08 0.00 -0.05 -0.04 6.85 6.84 2dfbA1 PHE 180 H -0.42 0.50 -0.32 -0.55 8.34 7.55 2dfbA1 PHE 180 HA -0.10 0.47 0.22 -0.75 4.62 4.46 2dfbA1 PHE 180 HB2 -0.37 0.00 -0.24 -0.04 3.15 2.50 2dfbA1 PHE 180 HB3 -0.16 0.01 0.14 -0.04 3.06 3.00 2dfbA1 PHE 180 HD2 -1.18 0.00 -0.09 -0.04 7.28 5.96 2dfbA1 PHE 180 HE2 -0.64 0.01 0.01 -0.04 7.38 6.71 2dfbA1 PHE 180 HZ -0.25 0.01 0.04 -0.04 7.32 7.08 2dfbA1 SER 181 H 0.24 0.11 -0.03 -0.55 8.46 8.23 2dfbA1 SER 181 HA 0.17 0.15 0.73 -0.75 4.49 4.79 2dfbA1 SER 181 HB2 0.26 0.05 0.01 -0.04 3.95 4.22 2dfbA1 SER 181 HB3 0.23 -0.05 -0.17 -0.04 3.93 3.90 2dfbA1 SER 182 H 0.05 0.60 0.28 -0.55 8.46 8.85 2dfbA1 SER 182 HA -0.32 0.10 0.58 -0.75 4.49 4.10 2dfbA1 SER 182 HB2 -0.16 0.05 0.13 -0.04 3.95 3.93 2dfbA1 SER 182 HB3 -0.25 0.13 0.26 -0.04 3.93 4.03 2dfbA1 GLY 183 H -1.07 0.74 0.40 -0.55 8.43 7.95 2dfbA1 GLY 183 HA2 -0.73 0.15 0.44 -0.51 4.01 3.36 2dfbA1 GLY 183 HA3 -1.91 0.02 0.59 -0.51 4.01 2.20 2dfbA1 SER 184 H -0.48 0.51 0.25 -0.55 8.46 8.20 2dfbA1 SER 184 HA 0.02 0.29 0.69 -0.75 4.49 4.73 2dfbA1 SER 184 HB2 -0.03 0.03 0.17 -0.04 3.95 4.08 2dfbA1 SER 184 HB3 -0.14 0.03 0.07 -0.04 3.93 3.85 2dfbA1 ALA 185 H 0.20 0.62 0.39 -0.55 8.40 9.07 2dfbA1 ALA 185 HA 0.17 0.14 0.59 -0.75 4.34 4.49 2dfbA1 ALA 185 HB3 0.43 -0.00 0.00 -0.04 1.41 1.80 2dfbA1 SER 186 H 0.04 0.67 0.31 -0.55 8.46 8.93 2dfbA1 SER 186 HA -0.18 0.23 0.99 -0.75 4.49 4.78 2dfbA1 SER 186 HB2 -0.04 0.02 -0.09 -0.04 3.95 3.79 2dfbA1 SER 186 HB3 -0.03 -0.09 0.18 -0.04 3.93 3.95 2dfbA1 ILE 187 H -0.54 0.74 0.44 -0.55 8.25 8.34 2dfbA1 ILE 187 HA -0.09 0.24 1.00 -0.75 4.18 4.58 2dfbA1 ILE 187 HB -0.97 -0.00 0.07 -0.04 1.89 0.94 2dfbA1 ILE 187 HG12 -0.13 -0.14 -0.41 -0.04 1.49 0.77 2dfbA1 ILE 187 HG13 -0.02 -0.02 -0.18 -0.04 1.21 0.95 2dfbA1 ILE 187 HG23 0.10 -0.02 -0.22 -0.04 0.93 0.76 2dfbA1 ILE 187 HD13 0.13 0.01 -0.21 -0.04 0.88 0.76 2dfbA1 THR 188 H -0.01 0.67 0.44 -0.55 8.28 8.83 2dfbA1 THR 188 HA -0.06 0.23 0.84 -0.75 4.39 4.65 2dfbA1 THR 188 HB -0.01 -0.03 0.13 -0.04 4.32 4.37 2dfbA1 THR 188 HG23 -0.03 -0.01 -0.17 -0.04 1.22 0.97 2dfbA1 VAL 189 H -0.09 0.64 0.26 -0.55 8.24 8.50 2dfbA1 VAL 189 HA 0.15 0.29 0.99 -0.75 4.13 4.81 2dfbA1 VAL 189 HB -0.30 0.01 0.17 -0.04 2.12 1.96 2dfbA1 VAL 189 HG13 0.08 -0.00 0.03 -0.04 0.97 1.03 2dfbA1 VAL 189 HG23 0.19 0.04 0.05 -0.04 0.95 1.19 2dfbA1 SER 190 H 0.26 0.66 0.27 -0.55 8.46 9.09 2dfbA1 SER 190 HA 0.38 0.15 0.14 -0.75 4.49 4.41 2dfbA1 SER 190 HB2 0.26 0.00 0.14 -0.04 3.95 4.31 2dfbA1 SER 190 HB3 0.15 0.12 0.02 -0.04 3.93 4.18