============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 3 1.040 9.422 41.843 -4.290 -99.200 -91.000 TRP6 3 1.020 10.633 40.083 -5.313 -99.200 -91.000 TYR 10 0.840 11.988 37.729 -10.784 -99.200 -91.000 TRP 20 1.040 14.462 52.661 -20.178 -99.200 -91.000 TRP6 20 1.020 12.837 51.174 -21.033 -99.200 -91.000 HIS 47 0.900 3.239 24.825 -2.063 -99.200 -91.000 PHE 59 1.000 -3.500 39.052 -13.259 -99.200 -91.000 HIS 74 0.900 9.597 53.556 -25.230 -99.200 -91.000 TYR 94 0.840 2.199 50.038 -10.332 -99.200 -91.000 HIS 122 0.900 -4.561 54.702 -6.394 -99.200 -91.000 PHE 133 1.000 -16.060 46.332 -22.862 -99.200 -91.000 PHE 147 1.000 -4.153 62.280 -30.612 -99.200 -91.000 PHE 169 1.000 10.699 34.875 -15.037 -99.200 -91.000 HIS 182 0.900 0.434 28.611 -11.927 -99.200 -91.000 TYR 195 0.840 0.969 32.794 -13.628 -99.200 -91.000 TRP 196 1.040 3.299 28.119 -22.626 -99.200 -91.000 TRP6 196 1.020 4.114 26.239 -21.437 -99.200 -91.000 TYR 199 0.840 5.304 28.041 -14.519 -99.200 -91.000 TYR 202 0.840 12.946 31.088 -13.755 -99.200 -91.000 HIS 203 0.900 12.394 23.267 -20.850 -99.200 -91.000 HIS 233 0.900 -25.888 39.453 -25.304 -99.200 -91.000 TRP 249 1.040 -10.122 32.925 -28.828 -99.200 -91.000 TRP6 249 1.020 -12.238 33.953 -29.054 -99.200 -91.000 PHE 263 1.000 -7.810 27.400 -22.518 -99.200 -91.000 TYR 275 0.840 -16.483 34.739 -2.272 -99.200 -91.000 HIS 276 0.900 -19.363 31.166 0.509 -99.200 -91.000 PHE 285 1.000 -12.795 38.209 1.460 -99.200 -91.000 TRP 305 1.040 -6.452 17.248 -17.716 -99.200 -91.000 TRP6 305 1.020 -5.019 18.913 -16.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d1fA1 GLN 10 HA 0.02 -0.02 0.10 -0.75 4.36 3.70 2d1fA1 GLN 10 HB2 0.04 -0.00 0.10 -0.04 2.15 2.25 2d1fA1 GLN 10 HB3 0.02 -0.04 0.05 -0.04 2.02 2.02 2d1fA1 GLN 10 HG2 0.04 0.00 -0.14 -0.04 2.40 2.27 2d1fA1 GLN 10 HG3 0.04 -0.02 -0.01 -0.04 2.39 2.36 2d1fA1 GLN 10 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.91 2d1fA1 GLN 10 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.64 2d1fA1 PRO 11 HA 0.11 0.04 0.25 -0.51 4.44 4.32 2d1fA1 PRO 11 HB2 0.08 0.08 -0.04 -0.04 2.28 2.35 2d1fA1 PRO 11 HB3 0.06 -0.03 0.05 -0.04 2.02 2.06 2d1fA1 PRO 11 HG2 0.02 0.00 -0.08 -0.04 2.03 1.93 2d1fA1 PRO 11 HG3 0.02 -0.02 0.01 -0.04 2.03 2.01 2d1fA1 PRO 11 HD2 0.01 0.03 0.08 -0.04 3.68 3.76 2d1fA1 PRO 11 HD3 0.02 0.20 0.14 -0.04 3.65 3.98 2d1fA1 TRP 12 H 0.28 0.06 0.13 -0.55 7.97 7.89 2d1fA1 TRP 12 HA -0.01 0.11 0.47 -0.75 4.62 4.43 2d1fA1 TRP 12 HB2 0.01 -0.02 0.11 -0.04 3.23 3.28 2d1fA1 TRP 12 HB3 0.01 -0.02 0.10 -0.04 3.23 3.29 2d1fA1 TRP 12 HD1 0.03 0.06 -0.30 -0.04 7.22 6.96 2d1fA1 TRP 12 HE1 0.05 0.20 -0.18 -0.04 10.20 10.23 2d1fA1 TRP 12 HE3 -0.02 0.05 -0.02 -0.04 7.59 7.55 2d1fA1 TRP 12 HZ2 0.09 -0.16 -0.07 -0.04 7.44 7.26 2d1fA1 TRP 12 HZ3 -0.09 0.04 -0.04 -0.04 7.13 7.01 2d1fA1 TRP 12 HH2 -0.20 0.00 -0.07 -0.04 7.19 6.89 2d1fA1 PRO 13 HA -0.18 0.18 0.74 -0.51 4.44 4.67 2d1fA1 PRO 13 HB2 -0.28 -0.17 0.14 -0.04 2.28 1.92 2d1fA1 PRO 13 HB3 -0.21 0.09 0.02 -0.04 2.02 1.89 2d1fA1 PRO 13 HG2 -0.59 -0.02 -0.12 -0.04 2.03 1.27 2d1fA1 PRO 13 HG3 -0.34 0.11 -0.02 -0.04 2.03 1.74 2d1fA1 PRO 13 HD2 -1.91 0.03 0.01 -0.04 3.68 1.77 2d1fA1 PRO 13 HD3 -0.49 0.23 0.19 -0.04 3.65 3.53 2d1fA1 GLY 14 H -0.17 0.15 0.09 -0.55 8.43 7.95 2d1fA1 GLY 14 HA2 -0.03 -0.05 0.51 -0.51 4.01 3.93 2d1fA1 GLY 14 HA3 -0.07 -0.03 0.31 -0.51 4.01 3.71 2d1fA1 VAL 15 H 0.11 0.10 0.09 -0.55 8.24 8.00 2d1fA1 VAL 15 HA 0.13 0.17 0.45 -0.75 4.13 4.12 2d1fA1 VAL 15 HB 0.22 -0.09 -0.00 -0.04 2.12 2.21 2d1fA1 VAL 15 HG13 0.14 0.00 -0.17 -0.04 0.97 0.90 2d1fA1 VAL 15 HG23 0.53 0.03 -0.05 -0.04 0.95 1.42 2d1fA1 ILE 16 H 0.03 -0.03 -0.28 -0.55 8.25 7.42 2d1fA1 ILE 16 HA 0.04 0.16 0.28 -0.75 4.18 3.90 2d1fA1 ILE 16 HB 0.01 -0.11 -0.03 -0.04 1.89 1.72 2d1fA1 ILE 16 HG12 0.04 0.08 -0.13 -0.04 1.49 1.44 2d1fA1 ILE 16 HG13 0.04 -0.15 -0.10 -0.04 1.21 0.96 2d1fA1 ILE 16 HG23 0.00 0.04 -0.24 -0.04 0.93 0.70 2d1fA1 ILE 16 HD13 0.07 0.01 -0.21 -0.04 0.88 0.71 2d1fA1 ALA 17 H -0.10 -0.07 -0.25 -0.55 8.40 7.44 2d1fA1 ALA 17 HA -0.10 0.08 0.31 -0.75 4.34 3.88 2d1fA1 ALA 17 HB3 -0.16 0.02 0.07 -0.04 1.41 1.29 2d1fA1 ALA 18 H -0.35 0.54 -0.37 -0.55 8.40 7.68 2d1fA1 ALA 18 HA -0.43 0.06 0.25 -0.75 4.34 3.47 2d1fA1 ALA 18 HB3 -1.00 -0.01 -0.01 -0.04 1.41 0.35 2d1fA1 TYR 19 H -0.02 0.32 -0.64 -0.55 8.29 7.41 2d1fA1 TYR 19 HA 0.04 0.15 0.71 -0.75 4.56 4.70 2d1fA1 TYR 19 HB2 0.11 0.15 -0.01 -0.04 3.06 3.27 2d1fA1 TYR 19 HB3 0.21 -0.06 0.09 -0.04 2.98 3.17 2d1fA1 TYR 19 HD2 0.17 -0.00 -0.03 -0.04 7.15 7.25 2d1fA1 TYR 19 HE2 0.32 -0.05 -0.07 -0.04 6.85 7.01 2d1fA1 ARG 20 H -0.01 0.30 -0.10 -0.55 8.46 8.10 2d1fA1 ARG 20 HA -0.00 0.04 0.31 -0.75 4.34 3.94 2d1fA1 ARG 20 HB2 -0.05 0.11 0.14 -0.04 1.90 2.05 2d1fA1 ARG 20 HB3 -0.05 -0.05 0.08 -0.04 1.80 1.74 2d1fA1 ARG 20 HG2 -0.10 0.04 -0.06 -0.04 1.67 1.51 2d1fA1 ARG 20 HG3 -0.08 -0.07 -0.06 -0.04 1.67 1.42 2d1fA1 ARG 20 HD2 -0.08 -0.03 -0.04 -0.04 3.22 3.04 2d1fA1 ARG 20 HD3 -0.12 0.06 -0.09 -0.04 3.22 3.04 2d1fA1 ASP 21 H -0.00 0.12 -0.09 -0.55 8.40 7.88 2d1fA1 ASP 21 HA -0.03 0.08 0.35 -0.75 4.63 4.28 2d1fA1 ASP 21 HB2 -0.02 0.03 0.08 -0.04 2.71 2.76 2d1fA1 ASP 21 HB3 -0.03 -0.01 0.09 -0.04 2.70 2.70 2d1fA1 ARG 22 H 0.07 0.34 -0.91 -0.55 8.46 7.41 2d1fA1 ARG 22 HA 0.04 0.16 0.82 -0.75 4.34 4.60 2d1fA1 ARG 22 HB2 0.23 0.11 -0.02 -0.04 1.90 2.17 2d1fA1 ARG 22 HB3 0.16 -0.06 0.09 -0.04 1.80 1.95 2d1fA1 ARG 22 HG2 0.06 -0.12 -0.32 -0.04 1.67 1.26 2d1fA1 ARG 22 HG3 -0.06 -0.03 -0.08 -0.04 1.67 1.47 2d1fA1 ARG 22 HD2 -0.14 -0.02 -0.07 -0.04 3.22 2.95 2d1fA1 ARG 22 HD3 -0.02 0.09 -0.07 -0.04 3.22 3.18 2d1fA1 LEU 23 H 0.02 0.68 0.10 -0.55 8.37 8.63 2d1fA1 LEU 23 HA 0.02 0.16 0.90 -0.75 4.35 4.68 2d1fA1 LEU 23 HB2 0.01 0.04 0.03 -0.04 1.64 1.68 2d1fA1 LEU 23 HB3 0.01 -0.09 -0.09 -0.04 1.64 1.43 2d1fA1 LEU 23 HG 0.12 0.05 -0.44 -0.04 1.64 1.32 2d1fA1 LEU 23 HD13 0.11 -0.03 -0.23 -0.04 0.93 0.73 2d1fA1 LEU 23 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.66 2d1fA1 PRO 24 HA -0.08 0.15 0.48 -0.51 4.44 4.47 2d1fA1 PRO 24 HB2 0.05 -0.01 0.15 -0.04 2.28 2.43 2d1fA1 PRO 24 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 2d1fA1 PRO 24 HG2 0.07 -0.03 0.10 -0.04 2.03 2.13 2d1fA1 PRO 24 HG3 0.04 0.01 0.06 -0.04 2.03 2.10 2d1fA1 PRO 24 HD2 0.02 0.04 0.08 -0.04 3.68 3.77 2d1fA1 PRO 24 HD3 0.01 0.18 0.17 -0.04 3.65 3.97 2d1fA1 VAL 25 H -0.27 0.63 0.14 -0.55 8.24 8.19 2d1fA1 VAL 25 HA -1.51 0.08 0.76 -0.75 4.13 2.71 2d1fA1 VAL 25 HB -0.63 0.07 -0.09 -0.04 2.12 1.43 2d1fA1 VAL 25 HG13 0.02 -0.03 -0.21 -0.04 0.97 0.71 2d1fA1 VAL 25 HG23 -0.19 0.00 -0.11 -0.04 0.95 0.61 2d1fA1 GLY 26 H -2.77 0.08 0.07 -0.55 8.43 5.28 2d1fA1 GLY 26 HA2 -0.42 0.12 0.43 -0.51 4.01 3.63 2d1fA1 GLY 26 HA3 -0.62 -0.02 0.35 -0.51 4.01 3.20 2d1fA1 ASP 27 H -0.16 0.13 0.16 -0.55 8.40 7.98 2d1fA1 ASP 27 HA -0.13 0.17 0.45 -0.75 4.63 4.37 2d1fA1 ASP 27 HB2 -0.04 -0.03 0.05 -0.04 2.71 2.66 2d1fA1 ASP 27 HB3 -0.04 0.04 0.09 -0.04 2.70 2.75 2d1fA1 ASP 28 H 0.01 -0.10 -0.32 -0.55 8.40 7.44 2d1fA1 ASP 28 HA 0.08 0.14 0.35 -0.75 4.63 4.44 2d1fA1 ASP 28 HB2 0.19 -0.11 0.07 -0.04 2.71 2.82 2d1fA1 ASP 28 HB3 0.32 0.05 -0.06 -0.04 2.70 2.97 2d1fA1 TRP 29 H 0.35 -0.02 -0.23 -0.55 7.97 7.52 2d1fA1 TRP 29 HA -0.03 0.03 0.17 -0.75 4.62 4.03 2d1fA1 TRP 29 HB2 -0.03 0.05 -0.12 -0.04 3.23 3.09 2d1fA1 TRP 29 HB3 -0.03 0.05 -0.05 -0.04 3.23 3.15 2d1fA1 TRP 29 HD1 -0.05 -0.16 -0.01 -0.04 7.22 6.97 2d1fA1 TRP 29 HE1 -0.08 0.03 0.02 -0.04 10.20 10.13 2d1fA1 TRP 29 HE3 -0.02 0.01 -0.14 -0.04 7.59 7.40 2d1fA1 TRP 29 HZ2 -0.09 0.04 0.00 -0.04 7.44 7.35 2d1fA1 TRP 29 HZ3 0.01 0.03 0.06 -0.04 7.13 7.18 2d1fA1 TRP 29 HH2 0.03 0.06 0.04 -0.04 7.19 7.28 2d1fA1 THR 30 H 0.12 0.13 0.09 -0.55 8.28 8.07 2d1fA1 THR 30 HA 0.08 0.25 0.90 -0.75 4.39 4.87 2d1fA1 THR 30 HB 0.04 0.03 -0.00 -0.04 4.32 4.35 2d1fA1 THR 30 HG23 0.04 0.01 -0.01 -0.04 1.22 1.23 2d1fA1 PRO 31 HA 0.10 -0.02 0.43 -0.51 4.44 4.45 2d1fA1 PRO 31 HB2 0.03 -0.12 -0.06 -0.04 2.28 2.10 2d1fA1 PRO 31 HB3 0.04 -0.00 -0.02 -0.04 2.02 2.00 2d1fA1 PRO 31 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 2d1fA1 PRO 31 HG3 0.00 0.05 0.01 -0.04 2.03 2.05 2d1fA1 PRO 31 HD2 0.04 0.13 0.24 -0.04 3.68 4.05 2d1fA1 PRO 31 HD3 0.07 0.30 -0.04 -0.04 3.65 3.94 2d1fA1 VAL 32 H 0.09 0.16 0.21 -0.55 8.24 8.14 2d1fA1 VAL 32 HA 0.06 0.19 0.82 -0.75 4.13 4.44 2d1fA1 VAL 32 HB 0.06 0.15 0.01 -0.04 2.12 2.29 2d1fA1 VAL 32 HG13 0.09 0.01 0.08 -0.04 0.97 1.12 2d1fA1 VAL 32 HG23 0.10 -0.01 -0.17 -0.04 0.95 0.82 2d1fA1 THR 33 H 0.06 0.40 0.15 -0.55 8.28 8.35 2d1fA1 THR 33 HA 0.32 0.09 0.94 -0.75 4.39 4.99 2d1fA1 THR 33 HB 0.10 0.01 -0.21 -0.04 4.32 4.18 2d1fA1 THR 33 HG23 0.02 0.06 -0.05 -0.04 1.22 1.22 2d1fA1 LEU 34 H 0.20 0.05 0.13 -0.55 8.37 8.20 2d1fA1 LEU 34 HA -0.02 0.31 0.81 -0.75 4.35 4.70 2d1fA1 LEU 34 HB2 -0.07 -0.13 0.08 -0.04 1.64 1.48 2d1fA1 LEU 34 HB3 -0.07 0.09 0.18 -0.04 1.64 1.80 2d1fA1 LEU 34 HG -0.43 -0.03 -0.24 -0.04 1.64 0.91 2d1fA1 LEU 34 HD13 -0.79 -0.02 -0.08 -0.04 0.93 0.00 2d1fA1 LEU 34 HD23 -0.17 0.05 -0.02 -0.04 0.89 0.70 2d1fA1 LEU 35 H 0.10 -0.05 -0.29 -0.55 8.37 7.59 2d1fA1 LEU 35 HA 0.13 0.02 0.05 -0.75 4.35 3.79 2d1fA1 LEU 35 HB2 0.13 0.13 0.06 -0.04 1.64 1.92 2d1fA1 LEU 35 HB3 0.21 0.18 0.03 -0.04 1.64 2.02 2d1fA1 LEU 35 HG 0.05 -0.10 -0.37 -0.04 1.64 1.18 2d1fA1 LEU 35 HD13 0.06 0.04 -0.05 -0.04 0.93 0.94 2d1fA1 LEU 35 HD23 -0.00 0.02 -0.11 -0.04 0.89 0.75 2d1fA1 GLU 36 H 0.23 -0.22 -0.10 -0.55 8.60 7.96 2d1fA1 GLU 36 HA 0.19 0.17 0.46 -0.75 4.29 4.36 2d1fA1 GLU 36 HB2 0.18 -0.13 0.04 -0.04 2.09 2.13 2d1fA1 GLU 36 HB3 0.27 -0.02 0.05 -0.04 1.99 2.24 2d1fA1 GLU 36 HG2 0.19 0.04 -0.23 -0.04 2.34 2.30 2d1fA1 GLU 36 HG3 0.12 0.14 -0.21 -0.04 2.34 2.35 2d1fA1 GLY 37 H 0.14 -0.05 0.10 -0.55 8.43 8.07 2d1fA1 GLY 37 HA2 0.06 -0.10 0.30 -0.51 4.01 3.77 2d1fA1 GLY 37 HA3 0.32 0.10 0.42 -0.51 4.01 4.34 2d1fA1 GLY 38 H -0.41 0.07 0.09 -0.55 8.43 7.63 2d1fA1 GLY 38 HA2 -1.21 0.04 0.26 -0.51 4.01 2.59 2d1fA1 GLY 38 HA3 -1.96 0.16 0.41 -0.51 4.01 2.11 2d1fA1 THR 39 H -0.21 -0.18 -0.30 -0.55 8.28 7.04 2d1fA1 THR 39 HA -0.11 0.20 0.27 -0.75 4.39 4.00 2d1fA1 THR 39 HB -0.01 0.31 -0.04 -0.04 4.32 4.53 2d1fA1 THR 39 HG23 -0.01 -0.04 -0.22 -0.04 1.22 0.90 2d1fA1 PRO 40 HA -0.04 0.10 0.28 -0.51 4.44 4.27 2d1fA1 PRO 40 HB2 0.01 -0.11 0.04 -0.04 2.28 2.18 2d1fA1 PRO 40 HB3 0.00 0.06 0.06 -0.04 2.02 2.10 2d1fA1 PRO 40 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 2d1fA1 PRO 40 HG3 -0.01 0.12 0.10 -0.04 2.03 2.19 2d1fA1 PRO 40 HD2 -0.01 0.14 0.21 -0.04 3.68 3.98 2d1fA1 PRO 40 HD3 -0.04 0.21 0.20 -0.04 3.65 3.98 2d1fA1 LEU 41 H -0.01 0.23 0.08 -0.55 8.37 8.12 2d1fA1 LEU 41 HA 0.03 0.26 0.84 -0.75 4.35 4.73 2d1fA1 LEU 41 HB2 -0.01 0.03 -0.01 -0.04 1.64 1.61 2d1fA1 LEU 41 HB3 -0.03 0.04 0.15 -0.04 1.64 1.76 2d1fA1 LEU 41 HG -0.04 -0.04 -0.25 -0.04 1.64 1.27 2d1fA1 LEU 41 HD13 0.05 -0.01 -0.34 -0.04 0.93 0.60 2d1fA1 LEU 41 HD23 -0.15 0.02 -0.06 -0.04 0.89 0.66 2d1fA1 ILE 42 H 0.06 0.60 0.17 -0.55 8.25 8.53 2d1fA1 ILE 42 HA 0.07 0.12 0.42 -0.75 4.18 4.04 2d1fA1 ILE 42 HB 0.04 -0.09 0.10 -0.04 1.89 1.90 2d1fA1 ILE 42 HG12 0.03 -0.08 -0.11 -0.04 1.49 1.29 2d1fA1 ILE 42 HG13 0.03 -0.04 -0.03 -0.04 1.21 1.13 2d1fA1 ILE 42 HG23 0.03 0.02 -0.22 -0.04 0.93 0.71 2d1fA1 ILE 42 HD13 0.02 0.03 -0.01 -0.04 0.88 0.89 2d1fA1 ALA 43 H 0.09 0.19 0.24 -0.55 8.40 8.38 2d1fA1 ALA 43 HA -0.13 0.12 0.70 -0.75 4.34 4.28 2d1fA1 ALA 43 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 2d1fA1 ALA 44 H -0.12 0.80 0.38 -0.55 8.40 8.92 2d1fA1 ALA 44 HA -0.02 0.14 0.75 -0.75 4.34 4.45 2d1fA1 ALA 44 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.39 2d1fA1 THR 45 H -0.03 0.48 -0.13 -0.55 8.28 8.05 2d1fA1 THR 45 HA -0.04 0.05 0.19 -0.75 4.39 3.83 2d1fA1 THR 45 HB -0.02 0.03 0.04 -0.04 4.32 4.34 2d1fA1 THR 45 HG23 -0.02 0.03 0.03 -0.04 1.22 1.21 2d1fA1 ASN 46 H -0.01 0.15 -0.11 -0.55 8.53 8.00 2d1fA1 ASN 46 HA -0.01 0.12 0.58 -0.75 4.76 4.69 2d1fA1 ASN 46 HB2 -0.00 0.03 0.01 -0.04 2.88 2.87 2d1fA1 ASN 46 HB3 -0.00 0.01 0.03 -0.04 2.79 2.78 2d1fA1 ASN 46 HD21 -0.00 -0.08 0.09 -0.04 7.03 7.00 2d1fA1 ASN 46 HD22 -0.00 0.81 0.31 -0.04 7.74 8.82 2d1fA1 LEU 47 H -0.01 0.08 -0.17 -0.55 8.37 7.72 2d1fA1 LEU 47 HA -0.01 0.09 0.56 -0.75 4.35 4.24 2d1fA1 LEU 47 HB2 -0.02 0.08 0.06 -0.04 1.64 1.72 2d1fA1 LEU 47 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.60 2d1fA1 LEU 47 HG -0.00 -0.04 -0.04 -0.04 1.64 1.52 2d1fA1 LEU 47 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2d1fA1 LEU 47 HD23 0.01 0.00 -0.12 -0.04 0.89 0.73 2d1fA1 SER 48 H -0.03 0.62 -0.17 -0.55 8.46 8.33 2d1fA1 SER 48 HA -0.03 0.09 0.52 -0.75 4.49 4.32 2d1fA1 SER 48 HB2 -0.04 0.07 0.13 -0.04 3.95 4.07 2d1fA1 SER 48 HB3 -0.04 0.07 0.05 -0.04 3.93 3.96 2d1fA1 LYS 49 H -0.02 0.55 0.03 -0.55 8.42 8.43 2d1fA1 LYS 49 HA -0.01 0.03 0.41 -0.75 4.32 3.99 2d1fA1 LYS 49 HB2 -0.01 0.07 0.20 -0.04 1.87 2.09 2d1fA1 LYS 49 HB3 -0.01 0.01 -0.07 -0.04 1.79 1.68 2d1fA1 LYS 49 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.41 2d1fA1 LYS 49 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 2d1fA1 LYS 49 HD2 -0.01 0.05 0.05 -0.04 1.69 1.74 2d1fA1 LYS 49 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.59 2d1fA1 LYS 49 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2d1fA1 LYS 49 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2d1fA1 GLN 50 H -0.01 0.22 -0.52 -0.55 8.47 7.61 2d1fA1 GLN 50 HA -0.00 0.03 0.31 -0.75 4.36 3.95 2d1fA1 GLN 50 HB2 -0.00 0.05 0.09 -0.04 2.15 2.25 2d1fA1 GLN 50 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2d1fA1 GLN 50 HG2 0.00 0.02 -0.11 -0.04 2.40 2.28 2d1fA1 GLN 50 HG3 0.00 -0.03 0.02 -0.04 2.39 2.34 2d1fA1 GLN 50 HE21 0.01 -0.09 -0.06 -0.04 6.97 6.79 2d1fA1 GLN 50 HE22 0.01 0.04 -0.09 -0.04 7.69 7.60 2d1fA1 THR 51 H -0.01 0.36 -0.15 -0.55 8.28 7.93 2d1fA1 THR 51 HA 0.00 0.09 0.69 -0.75 4.39 4.41 2d1fA1 THR 51 HB -0.01 0.07 0.25 -0.04 4.32 4.58 2d1fA1 THR 51 HG23 0.00 -0.04 -0.13 -0.04 1.22 1.01 2d1fA1 GLY 52 H -0.01 0.84 0.18 -0.55 8.43 8.90 2d1fA1 GLY 52 HA2 -0.01 0.03 0.36 -0.51 4.01 3.88 2d1fA1 GLY 52 HA3 -0.01 0.14 0.77 -0.51 4.01 4.40 2d1fA1 CYS 53 H -0.01 0.04 -0.08 -0.55 8.50 7.90 2d1fA1 CYS 53 HA -0.01 0.02 0.78 -0.75 4.58 4.62 2d1fA1 CYS 53 HB2 -0.01 -0.09 -0.09 -0.04 2.97 2.74 2d1fA1 CYS 53 HB3 -0.01 0.23 0.03 -0.04 2.97 3.18 2d1fA1 THR 54 H -0.02 0.49 0.04 -0.55 8.28 8.25 2d1fA1 THR 54 HA -0.06 0.13 0.98 -0.75 4.39 4.69 2d1fA1 THR 54 HB -0.08 -0.02 -0.02 -0.04 4.32 4.16 2d1fA1 THR 54 HG23 -0.02 0.03 -0.16 -0.04 1.22 1.04 2d1fA1 ILE 55 H -0.11 0.19 0.09 -0.55 8.25 7.86 2d1fA1 ILE 55 HA -0.04 0.39 0.84 -0.75 4.18 4.62 2d1fA1 ILE 55 HB -0.06 -0.06 0.04 -0.04 1.89 1.77 2d1fA1 ILE 55 HG12 -0.02 0.03 -0.22 -0.04 1.49 1.24 2d1fA1 ILE 55 HG13 -0.03 -0.04 -0.48 -0.04 1.21 0.62 2d1fA1 ILE 55 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 2d1fA1 ILE 55 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.60 2d1fA1 HIS 56 H 0.06 0.62 0.45 -0.55 8.41 9.00 2d1fA1 HIS 56 HA 0.00 0.18 0.94 -0.75 4.63 4.99 2d1fA1 HIS 56 HB2 0.00 -0.04 0.03 -0.04 3.26 3.21 2d1fA1 HIS 56 HB3 0.01 -0.00 -0.20 -0.04 3.20 2.97 2d1fA1 HIS 56 HD2 0.01 0.01 -0.16 -0.04 6.97 6.80 2d1fA1 HIS 56 HE1 0.01 0.02 -0.06 -0.04 7.75 7.68 2d1fA1 LEU 57 H 0.09 0.84 0.25 -0.55 8.37 9.01 2d1fA1 LEU 57 HA 0.02 0.24 1.08 -0.75 4.35 4.94 2d1fA1 LEU 57 HB2 0.03 -0.05 0.12 -0.04 1.64 1.70 2d1fA1 LEU 57 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.55 2d1fA1 LEU 57 HG 0.01 0.02 -0.20 -0.04 1.64 1.43 2d1fA1 LEU 57 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.81 2d1fA1 LEU 57 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 2d1fA1 LYS 58 H 0.03 0.30 0.00 -0.55 8.42 8.20 2d1fA1 LYS 58 HA 0.05 0.35 0.91 -0.75 4.32 4.88 2d1fA1 LYS 58 HB2 0.11 0.06 -0.01 -0.04 1.87 1.99 2d1fA1 LYS 58 HB3 0.11 -0.16 0.10 -0.04 1.79 1.80 2d1fA1 LYS 58 HG2 0.17 -0.04 -0.07 -0.04 1.46 1.48 2d1fA1 LYS 58 HG3 0.09 -0.12 -0.23 -0.04 1.46 1.15 2d1fA1 LYS 58 HD2 0.02 0.26 -0.12 -0.04 1.69 1.81 2d1fA1 LYS 58 HD3 0.05 0.02 -0.05 -0.04 1.68 1.66 2d1fA1 LYS 58 HE2 0.03 0.05 0.00 -0.04 2.99 3.03 2d1fA1 LYS 58 HE3 0.01 -0.18 -0.08 -0.04 2.99 2.70 2d1fA1 VAL 59 H 0.03 0.75 0.06 -0.55 8.24 8.53 2d1fA1 VAL 59 HA 0.04 0.12 0.97 -0.75 4.13 4.51 2d1fA1 VAL 59 HB 0.03 -0.02 -0.07 -0.04 2.12 2.01 2d1fA1 VAL 59 HG13 0.03 0.06 -0.06 -0.04 0.97 0.96 2d1fA1 VAL 59 HG23 0.03 -0.03 -0.05 -0.04 0.95 0.85 2d1fA1 GLU 60 H 0.07 0.70 0.23 -0.55 8.60 9.04 2d1fA1 GLU 60 HA 0.07 0.15 0.37 -0.75 4.29 4.12 2d1fA1 GLU 60 HB2 0.16 -0.01 -0.01 -0.04 2.09 2.19 2d1fA1 GLU 60 HB3 0.19 -0.13 -0.03 -0.04 1.99 1.98 2d1fA1 GLU 60 HG2 0.10 0.10 -0.22 -0.04 2.34 2.29 2d1fA1 GLU 60 HG3 0.15 -0.07 -0.08 -0.04 2.34 2.30 2d1fA1 GLY 61 H 0.04 0.20 -0.33 -0.55 8.43 7.79 2d1fA1 GLY 61 HA2 0.03 0.08 0.19 -0.51 4.01 3.80 2d1fA1 GLY 61 HA3 0.02 0.03 0.04 -0.51 4.01 3.58 2d1fA1 LEU 62 H 0.04 0.17 -0.71 -0.55 8.37 7.32 2d1fA1 LEU 62 HA 0.03 0.20 0.62 -0.75 4.35 4.44 2d1fA1 LEU 62 HB2 0.01 0.08 0.04 -0.04 1.64 1.73 2d1fA1 LEU 62 HB3 0.02 0.08 0.13 -0.04 1.64 1.82 2d1fA1 LEU 62 HG 0.02 -0.11 -0.10 -0.04 1.64 1.42 2d1fA1 LEU 62 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 2d1fA1 LEU 62 HD23 0.03 0.00 -0.18 -0.04 0.89 0.71 2d1fA1 ASN 63 H 0.05 0.28 -0.43 -0.55 8.53 7.88 2d1fA1 ASN 63 HA 0.07 0.24 0.70 -0.75 4.76 5.03 2d1fA1 ASN 63 HB2 0.07 0.07 0.04 -0.04 2.88 3.03 2d1fA1 ASN 63 HB3 0.09 -0.13 0.07 -0.04 2.79 2.78 2d1fA1 ASN 63 HD21 0.09 -0.05 -0.00 -0.04 7.03 7.02 2d1fA1 ASN 63 HD22 0.10 0.33 -0.01 -0.04 7.74 8.12 2d1fA1 PRO 64 HA 0.04 0.18 0.30 -0.51 4.44 4.45 2d1fA1 PRO 64 HB2 0.03 -0.16 0.11 -0.04 2.28 2.22 2d1fA1 PRO 64 HB3 -0.02 0.13 0.08 -0.04 2.02 2.17 2d1fA1 PRO 64 HG2 0.13 -0.18 -0.03 -0.04 2.03 1.90 2d1fA1 PRO 64 HG3 0.07 0.44 -0.01 -0.04 2.03 2.49 2d1fA1 PRO 64 HD2 0.14 -0.14 0.18 -0.04 3.68 3.82 2d1fA1 PRO 64 HD3 0.11 0.36 0.15 -0.04 3.65 4.23 2d1fA1 THR 65 H 0.07 -0.04 -0.16 -0.55 8.28 7.61 2d1fA1 THR 65 HA 0.06 0.31 0.62 -0.75 4.39 4.63 2d1fA1 THR 65 HB 0.07 0.02 0.00 -0.04 4.32 4.37 2d1fA1 THR 65 HG23 0.03 0.03 -0.06 -0.04 1.22 1.19 2d1fA1 GLY 66 H 0.05 0.45 -0.32 -0.55 8.43 8.05 2d1fA1 GLY 66 HA2 0.03 0.46 0.39 -0.51 4.01 4.38 2d1fA1 GLY 66 HA3 0.02 0.08 0.59 -0.51 4.01 4.18 2d1fA1 SER 67 H 0.02 0.14 -0.02 -0.55 8.46 8.05 2d1fA1 SER 67 HA 0.05 0.29 0.60 -0.75 4.49 4.68 2d1fA1 SER 67 HB2 -0.04 0.03 0.23 -0.04 3.95 4.14 2d1fA1 SER 67 HB3 -0.04 0.10 -0.21 -0.04 3.93 3.74 2d1fA1 PHE 68 H 0.15 0.37 0.24 -0.55 8.34 8.55 2d1fA1 PHE 68 HA 0.03 0.15 0.38 -0.75 4.62 4.43 2d1fA1 PHE 68 HB2 0.04 0.07 0.13 -0.04 3.15 3.35 2d1fA1 PHE 68 HB3 0.05 0.06 0.14 -0.04 3.06 3.27 2d1fA1 PHE 68 HD2 0.02 0.06 -0.05 -0.04 7.28 7.28 2d1fA1 PHE 68 HE2 0.02 0.00 -0.07 -0.04 7.38 7.29 2d1fA1 PHE 68 HZ 0.03 -0.12 -0.02 -0.04 7.32 7.17 2d1fA1 LYS 69 H -0.55 0.08 -0.35 -0.55 8.42 7.05 2d1fA1 LYS 69 HA -0.38 0.07 0.37 -0.75 4.32 3.64 2d1fA1 LYS 69 HB2 -0.17 0.11 -0.10 -0.04 1.87 1.67 2d1fA1 LYS 69 HB3 -0.19 0.05 0.04 -0.04 1.79 1.64 2d1fA1 LYS 69 HG2 -0.69 -0.07 -0.04 -0.04 1.46 0.61 2d1fA1 LYS 69 HG3 -0.24 -0.02 -0.38 -0.04 1.46 0.78 2d1fA1 LYS 69 HD2 -0.19 -0.05 -0.06 -0.04 1.69 1.36 2d1fA1 LYS 69 HD3 -0.35 0.08 -0.01 -0.04 1.68 1.35 2d1fA1 LYS 69 HE2 -0.21 -0.00 -0.02 -0.04 2.99 2.72 2d1fA1 LYS 69 HE3 -1.16 -0.00 -0.04 -0.04 2.99 1.75 2d1fA1 ASP 70 H -0.03 0.30 -0.40 -0.55 8.40 7.72 2d1fA1 ASP 70 HA -0.03 0.07 0.44 -0.75 4.63 4.36 2d1fA1 ASP 70 HB2 0.10 0.08 0.11 -0.04 2.71 2.96 2d1fA1 ASP 70 HB3 0.23 0.02 0.05 -0.04 2.70 2.96 2d1fA1 ARG 71 H 0.04 0.45 -0.22 -0.55 8.46 8.18 2d1fA1 ARG 71 HA 0.02 0.05 0.37 -0.75 4.34 4.03 2d1fA1 ARG 71 HB2 0.07 0.02 -0.05 -0.04 1.90 1.90 2d1fA1 ARG 71 HB3 0.00 0.24 -0.25 -0.04 1.80 1.75 2d1fA1 ARG 71 HG2 0.09 -0.02 -0.01 -0.04 1.67 1.68 2d1fA1 ARG 71 HG3 0.11 -0.04 0.11 -0.04 1.67 1.81 2d1fA1 ARG 71 HD2 0.05 0.00 0.07 -0.04 3.22 3.30 2d1fA1 ARG 71 HD3 -0.05 0.04 0.01 -0.04 3.22 3.17 2d1fA1 GLY 72 H -0.04 0.20 -0.28 -0.55 8.43 7.75 2d1fA1 GLY 72 HA2 -0.04 0.22 0.74 -0.51 4.01 4.42 2d1fA1 GLY 72 HA3 -0.04 -0.01 0.34 -0.51 4.01 3.80 2d1fA1 MET 73 H -0.20 0.39 -0.01 -0.55 8.47 8.10 2d1fA1 MET 73 HA -0.16 0.02 0.33 -0.75 4.52 3.96 2d1fA1 MET 73 HB2 -0.57 0.01 0.07 -0.04 2.15 1.61 2d1fA1 MET 73 HB3 -0.28 0.08 -0.06 -0.04 2.03 1.73 2d1fA1 MET 73 HG2 -0.10 0.06 -0.08 -0.04 2.63 2.47 2d1fA1 MET 73 HG3 -0.01 -0.03 -0.55 -0.04 2.56 1.93 2d1fA1 MET 73 HE3 -0.03 0.02 0.01 -0.04 2.10 2.06 2d1fA1 THR 74 H -0.67 0.42 -0.04 -0.55 8.28 7.45 2d1fA1 THR 74 HA -0.25 0.19 0.45 -0.75 4.39 4.02 2d1fA1 THR 74 HB -0.03 0.08 -0.16 -0.04 4.32 4.16 2d1fA1 THR 74 HG23 0.11 -0.05 0.05 -0.04 1.22 1.29 2d1fA1 MET 75 H -0.10 0.15 -0.54 -0.55 8.47 7.43 2d1fA1 MET 75 HA 0.05 0.05 0.30 -0.75 4.52 4.17 2d1fA1 MET 75 HB2 -0.01 0.02 0.09 -0.04 2.15 2.21 2d1fA1 MET 75 HB3 -0.01 0.13 0.06 -0.04 2.03 2.17 2d1fA1 MET 75 HG2 0.02 0.00 0.03 -0.04 2.63 2.64 2d1fA1 MET 75 HG3 0.06 -0.05 -0.06 -0.04 2.56 2.47 2d1fA1 MET 75 HE3 0.03 -0.01 -0.14 -0.04 2.10 1.94 2d1fA1 ALA 76 H -0.05 0.57 0.07 -0.55 8.40 8.44 2d1fA1 ALA 76 HA 0.03 0.01 0.31 -0.75 4.34 3.93 2d1fA1 ALA 76 HB3 -0.02 -0.04 0.00 -0.04 1.41 1.32 2d1fA1 VAL 77 H -0.04 0.90 -0.07 -0.55 8.24 8.48 2d1fA1 VAL 77 HA 0.02 0.05 0.46 -0.75 4.13 3.90 2d1fA1 VAL 77 HB 0.04 0.13 0.04 -0.04 2.12 2.29 2d1fA1 VAL 77 HG13 0.08 0.04 -0.23 -0.04 0.97 0.83 2d1fA1 VAL 77 HG23 0.05 -0.05 -0.10 -0.04 0.95 0.81 2d1fA1 THR 78 H 0.04 0.61 -0.05 -0.55 8.28 8.33 2d1fA1 THR 78 HA 0.06 0.09 0.52 -0.75 4.39 4.30 2d1fA1 THR 78 HB 0.17 0.02 0.10 -0.04 4.32 4.57 2d1fA1 THR 78 HG23 0.21 0.04 -0.13 -0.04 1.22 1.29 2d1fA1 ASP 79 H 0.10 0.52 -0.11 -0.55 8.40 8.36 2d1fA1 ASP 79 HA -0.28 0.01 0.50 -0.75 4.63 4.10 2d1fA1 ASP 79 HB2 0.27 0.03 0.12 -0.04 2.71 3.08 2d1fA1 ASP 79 HB3 0.10 0.07 0.10 -0.04 2.70 2.93 2d1fA1 ALA 80 H 0.00 0.36 -0.31 -0.55 8.40 7.90 2d1fA1 ALA 80 HA -0.00 0.04 0.45 -0.75 4.34 4.07 2d1fA1 ALA 80 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 2d1fA1 LEU 81 H -0.04 0.66 -0.04 -0.55 8.37 8.40 2d1fA1 LEU 81 HA -0.05 0.08 0.40 -0.75 4.35 4.03 2d1fA1 LEU 81 HB2 -0.02 0.11 0.22 -0.04 1.64 1.91 2d1fA1 LEU 81 HB3 -0.06 0.00 0.15 -0.04 1.64 1.69 2d1fA1 LEU 81 HG -0.02 0.04 0.05 -0.04 1.64 1.67 2d1fA1 LEU 81 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 2d1fA1 LEU 81 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 2d1fA1 ALA 82 H -0.29 0.55 -0.11 -0.55 8.40 8.01 2d1fA1 ALA 82 HA -0.37 0.01 0.37 -0.75 4.34 3.59 2d1fA1 ALA 82 HB3 -1.29 -0.02 0.10 -0.04 1.41 0.15 2d1fA1 HIS 83 H -0.27 0.42 -0.36 -0.55 8.41 7.66 2d1fA1 HIS 83 HA -0.21 0.04 0.65 -0.75 4.63 4.36 2d1fA1 HIS 83 HB2 -0.18 0.20 0.18 -0.04 3.26 3.43 2d1fA1 HIS 83 HB3 -0.11 -0.02 0.13 -0.04 3.20 3.15 2d1fA1 HIS 83 HD2 -0.09 0.01 0.05 -0.04 6.97 6.89 2d1fA1 HIS 83 HE1 0.05 -0.06 0.00 -0.04 7.75 7.70 2d1fA1 GLY 84 H -0.10 0.40 -0.45 -0.55 8.43 7.73 2d1fA1 GLY 84 HA2 -0.04 0.07 0.32 -0.51 4.01 3.84 2d1fA1 GLY 84 HA3 -0.03 -0.06 0.32 -0.51 4.01 3.72 2d1fA1 GLN 85 H -0.02 0.45 -0.01 -0.55 8.47 8.35 2d1fA1 GLN 85 HA -0.00 0.06 0.86 -0.75 4.36 4.52 2d1fA1 GLN 85 HB2 -0.01 -0.13 -0.11 -0.04 2.15 1.86 2d1fA1 GLN 85 HB3 -0.00 0.24 0.01 -0.04 2.02 2.22 2d1fA1 GLN 85 HG2 -0.00 0.19 -0.04 -0.04 2.40 2.50 2d1fA1 GLN 85 HG3 -0.01 -0.21 0.01 -0.04 2.39 2.14 2d1fA1 GLN 85 HE21 -0.03 0.31 0.09 -0.04 6.97 7.30 2d1fA1 GLN 85 HE22 -0.00 -0.00 -0.19 -0.04 7.69 7.45 2d1fA1 ARG 86 H -0.00 0.21 0.24 -0.55 8.46 8.36 2d1fA1 ARG 86 HA -0.01 0.23 0.84 -0.75 4.34 4.65 2d1fA1 ARG 86 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.92 2d1fA1 ARG 86 HB3 -0.02 -0.08 0.01 -0.04 1.80 1.67 2d1fA1 ARG 86 HG2 -0.01 -0.00 0.07 -0.04 1.67 1.68 2d1fA1 ARG 86 HG3 -0.01 0.09 -0.09 -0.04 1.67 1.63 2d1fA1 ARG 86 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 2d1fA1 ARG 86 HD3 -0.01 -0.06 -0.00 -0.04 3.22 3.10 2d1fA1 ALA 87 H -0.01 0.42 0.12 -0.55 8.40 8.39 2d1fA1 ALA 87 HA -0.01 0.33 0.84 -0.75 4.34 4.74 2d1fA1 ALA 87 HB3 -0.03 -0.02 -0.15 -0.04 1.41 1.16 2d1fA1 VAL 88 H -0.00 0.72 0.26 -0.55 8.24 8.66 2d1fA1 VAL 88 HA 0.00 0.16 0.95 -0.75 4.13 4.49 2d1fA1 VAL 88 HB 0.01 0.13 0.10 -0.04 2.12 2.32 2d1fA1 VAL 88 HG13 0.01 -0.04 -0.13 -0.04 0.97 0.77 2d1fA1 VAL 88 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 2d1fA1 LEU 89 H 0.00 0.48 0.17 -0.55 8.37 8.47 2d1fA1 LEU 89 HA -0.00 0.36 1.08 -0.75 4.35 5.03 2d1fA1 LEU 89 HB2 -0.01 0.02 -0.17 -0.04 1.64 1.43 2d1fA1 LEU 89 HB3 -0.00 -0.03 -0.06 -0.04 1.64 1.50 2d1fA1 LEU 89 HG -0.01 -0.06 -0.21 -0.04 1.64 1.32 2d1fA1 LEU 89 HD13 -0.01 0.06 -0.09 -0.04 0.93 0.84 2d1fA1 LEU 89 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 2d1fA1 CYS 90 H 0.00 0.72 0.44 -0.55 8.50 9.11 2d1fA1 CYS 90 HA 0.00 0.05 0.40 -0.75 4.58 4.27 2d1fA1 CYS 90 HB2 0.01 -0.15 0.03 -0.04 2.97 2.83 2d1fA1 CYS 90 HB3 0.01 0.12 -0.14 -0.04 2.97 2.92 2d1fA1 ALA 91 H 0.01 0.09 0.02 -0.55 8.40 7.98 2d1fA1 ALA 91 HA 0.02 0.29 1.05 -0.75 4.34 4.94 2d1fA1 ALA 91 HB3 -0.07 0.00 -0.03 -0.04 1.41 1.28 2d1fA1 SER 92 H 0.06 0.30 0.03 -0.55 8.46 8.30 2d1fA1 SER 92 HA 0.23 0.18 0.44 -0.75 4.49 4.59 2d1fA1 SER 92 HB2 0.14 0.05 0.21 -0.04 3.95 4.30 2d1fA1 SER 92 HB3 0.16 0.08 -0.12 -0.04 3.93 4.01 2d1fA1 THR 93 H 0.04 0.19 0.13 -0.55 8.28 8.09 2d1fA1 THR 93 HA 0.02 0.21 0.57 -0.75 4.39 4.44 2d1fA1 THR 93 HB -0.00 0.02 0.18 -0.04 4.32 4.47 2d1fA1 THR 93 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 2d1fA1 GLY 94 H 0.01 -0.00 -0.53 -0.55 8.43 7.36 2d1fA1 GLY 94 HA2 -0.02 0.26 0.37 -0.51 4.01 4.11 2d1fA1 GLY 94 HA3 -0.01 -0.07 0.31 -0.51 4.01 3.72 2d1fA1 ASN 95 H -0.03 0.13 0.15 -0.55 8.53 8.23 2d1fA1 ASN 95 HA -0.02 0.24 0.51 -0.75 4.76 4.73 2d1fA1 ASN 95 HB2 -0.10 -0.07 0.07 -0.04 2.88 2.75 2d1fA1 ASN 95 HB3 -0.08 0.03 0.06 -0.04 2.79 2.76 2d1fA1 ASN 95 HD21 -0.02 0.02 0.02 -0.04 7.03 7.00 2d1fA1 ASN 95 HD22 -0.04 -0.07 0.02 -0.04 7.74 7.61 2d1fA1 THR 96 H -0.04 0.02 -0.24 -0.55 8.28 7.47 2d1fA1 THR 96 HA -0.07 0.07 0.44 -0.75 4.39 4.08 2d1fA1 THR 96 HB -0.00 0.00 -0.04 -0.04 4.32 4.24 2d1fA1 THR 96 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 2d1fA1 SER 97 H 0.00 0.19 -0.32 -0.55 8.46 7.79 2d1fA1 SER 97 HA 0.02 0.10 0.24 -0.75 4.49 4.10 2d1fA1 SER 97 HB2 0.02 0.06 -0.03 -0.04 3.95 3.96 2d1fA1 SER 97 HB3 0.02 0.07 0.06 -0.04 3.93 4.04 2d1fA1 ALA 98 H 0.02 0.21 -0.18 -0.55 8.40 7.91 2d1fA1 ALA 98 HA 0.10 0.08 0.35 -0.75 4.34 4.12 2d1fA1 ALA 98 HB3 0.05 0.04 0.06 -0.04 1.41 1.51 2d1fA1 SER 99 H 0.02 0.37 -0.27 -0.55 8.46 8.04 2d1fA1 SER 99 HA 0.11 0.04 0.40 -0.75 4.49 4.28 2d1fA1 SER 99 HB2 -0.00 -0.07 -0.00 -0.04 3.95 3.84 2d1fA1 SER 99 HB3 -0.02 0.10 0.10 -0.04 3.93 4.07 2d1fA1 ALA 100 H 0.03 0.62 -0.12 -0.55 8.40 8.39 2d1fA1 ALA 100 HA 0.06 -0.02 0.36 -0.75 4.34 3.99 2d1fA1 ALA 100 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 2d1fA1 ALA 101 H 0.05 0.57 -0.22 -0.55 8.40 8.25 2d1fA1 ALA 101 HA 0.04 0.06 0.26 -0.75 4.34 3.94 2d1fA1 ALA 101 HB3 0.10 -0.00 0.08 -0.04 1.41 1.55 2d1fA1 ALA 102 H -0.07 0.37 -0.25 -0.55 8.40 7.90 2d1fA1 ALA 102 HA -0.79 0.12 0.49 -0.75 4.34 3.41 2d1fA1 ALA 102 HB3 -0.48 0.01 0.09 -0.04 1.41 0.99 2d1fA1 TYR 103 H 0.12 0.38 -0.12 -0.55 8.29 8.12 2d1fA1 TYR 103 HA -0.05 0.03 0.34 -0.75 4.56 4.13 2d1fA1 TYR 103 HB2 -0.03 0.06 0.05 -0.04 3.06 3.10 2d1fA1 TYR 103 HB3 -0.01 0.04 -0.08 -0.04 2.98 2.89 2d1fA1 TYR 103 HD2 -0.02 0.35 0.02 -0.04 7.15 7.45 2d1fA1 TYR 103 HE2 0.00 -0.15 0.11 -0.04 6.85 6.78 2d1fA1 ALA 104 H 0.05 0.47 -0.19 -0.55 8.40 8.19 2d1fA1 ALA 104 HA 0.03 0.02 0.41 -0.75 4.34 4.05 2d1fA1 ALA 104 HB3 0.02 0.07 -0.04 -0.04 1.41 1.42 2d1fA1 ALA 105 H -0.03 0.44 -0.21 -0.55 8.40 8.04 2d1fA1 ALA 105 HA -0.00 0.02 0.46 -0.75 4.34 4.07 2d1fA1 ALA 105 HB3 -0.02 0.10 0.22 -0.04 1.41 1.66 2d1fA1 ARG 106 H -0.09 0.38 -0.15 -0.55 8.46 8.05 2d1fA1 ARG 106 HA -0.04 0.06 0.41 -0.75 4.34 4.02 2d1fA1 ARG 106 HB2 -0.14 -0.01 0.04 -0.04 1.90 1.74 2d1fA1 ARG 106 HB3 -0.08 -0.02 0.02 -0.04 1.80 1.69 2d1fA1 ARG 106 HG2 -0.02 0.00 -0.15 -0.04 1.67 1.46 2d1fA1 ARG 106 HG3 -0.04 0.02 0.04 -0.04 1.67 1.64 2d1fA1 ARG 106 HD2 -0.11 -0.03 -0.06 -0.04 3.22 2.98 2d1fA1 ARG 106 HD3 -0.10 -0.14 -0.25 -0.04 3.22 2.69 2d1fA1 ALA 107 H 0.01 0.50 -0.17 -0.55 8.40 8.19 2d1fA1 ALA 107 HA 0.02 -0.01 0.44 -0.75 4.34 4.03 2d1fA1 ALA 107 HB3 0.03 -0.02 0.03 -0.04 1.41 1.40 2d1fA1 GLY 108 H -0.00 0.27 -0.49 -0.55 8.43 7.66 2d1fA1 GLY 108 HA2 -0.00 0.01 0.31 -0.51 4.01 3.82 2d1fA1 GLY 108 HA3 -0.00 0.04 0.72 -0.51 4.01 4.25 2d1fA1 ILE 109 H 0.00 0.55 0.12 -0.55 8.25 8.37 2d1fA1 ILE 109 HA -0.00 0.12 0.75 -0.75 4.18 4.30 2d1fA1 ILE 109 HB 0.01 -0.06 -0.13 -0.04 1.89 1.67 2d1fA1 ILE 109 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.41 2d1fA1 ILE 109 HG13 -0.00 0.27 -0.19 -0.04 1.21 1.25 2d1fA1 ILE 109 HG23 0.00 -0.03 -0.34 -0.04 0.93 0.52 2d1fA1 ILE 109 HD13 -0.01 -0.03 -0.15 -0.04 0.88 0.65 2d1fA1 THR 110 H -0.01 0.35 0.20 -0.55 8.28 8.28 2d1fA1 THR 110 HA -0.00 0.08 0.46 -0.75 4.39 4.17 2d1fA1 THR 110 HB -0.02 0.00 0.17 -0.04 4.32 4.44 2d1fA1 THR 110 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.09 2d1fA1 CYS 111 H 0.00 0.26 0.18 -0.55 8.50 8.40 2d1fA1 CYS 111 HA 0.00 0.27 0.99 -0.75 4.58 5.09 2d1fA1 CYS 111 HB2 0.02 0.09 -0.12 -0.04 2.97 2.92 2d1fA1 CYS 111 HB3 0.02 0.02 0.04 -0.04 2.97 3.02 2d1fA1 ALA 112 H -0.00 0.58 0.29 -0.55 8.40 8.73 2d1fA1 ALA 112 HA -0.00 0.31 1.16 -0.75 4.34 5.06 2d1fA1 ALA 112 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.32 2d1fA1 VAL 113 H 0.00 0.75 0.29 -0.55 8.24 8.73 2d1fA1 VAL 113 HA 0.01 0.27 1.12 -0.75 4.13 4.78 2d1fA1 VAL 113 HB 0.02 -0.04 0.04 -0.04 2.12 2.09 2d1fA1 VAL 113 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.78 2d1fA1 VAL 113 HG23 0.02 0.00 -0.25 -0.04 0.95 0.68 2d1fA1 LEU 114 H 0.01 0.48 0.35 -0.55 8.37 8.66 2d1fA1 LEU 114 HA 0.01 0.33 0.84 -0.75 4.35 4.78 2d1fA1 LEU 114 HB2 -0.01 -0.10 0.12 -0.04 1.64 1.60 2d1fA1 LEU 114 HB3 -0.01 0.01 0.01 -0.04 1.64 1.60 2d1fA1 LEU 114 HG -0.01 0.01 -0.07 -0.04 1.64 1.53 2d1fA1 LEU 114 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.79 2d1fA1 LEU 114 HD23 -0.01 0.02 -0.13 -0.04 0.89 0.73 2d1fA1 ILE 115 H 0.02 0.60 0.33 -0.55 8.25 8.65 2d1fA1 ILE 115 HA 0.09 0.09 0.79 -0.75 4.18 4.41 2d1fA1 ILE 115 HB 0.05 0.05 0.02 -0.04 1.89 1.96 2d1fA1 ILE 115 HG12 0.02 0.01 -0.24 -0.04 1.49 1.24 2d1fA1 ILE 115 HG13 0.03 -0.02 -0.15 -0.04 1.21 1.03 2d1fA1 ILE 115 HG23 0.04 -0.02 -0.41 -0.04 0.93 0.49 2d1fA1 ILE 115 HD13 0.02 0.00 -0.13 -0.04 0.88 0.73 2d1fA1 PRO 116 HA 0.05 0.10 0.45 -0.51 4.44 4.53 2d1fA1 PRO 116 HB2 0.08 0.22 0.05 -0.04 2.28 2.58 2d1fA1 PRO 116 HB3 0.11 -0.23 -0.05 -0.04 2.02 1.81 2d1fA1 PRO 116 HG2 0.15 0.04 0.09 -0.04 2.03 2.26 2d1fA1 PRO 116 HG3 0.33 -0.05 0.01 -0.04 2.03 2.28 2d1fA1 PRO 116 HD2 0.08 0.15 0.16 -0.04 3.68 4.02 2d1fA1 PRO 116 HD3 0.17 0.08 0.21 -0.04 3.65 4.07 2d1fA1 GLN 117 H 0.03 0.59 0.42 -0.55 8.47 8.97 2d1fA1 GLN 117 HA 0.02 0.06 0.46 -0.75 4.36 4.15 2d1fA1 GLN 117 HB2 0.02 -0.04 0.20 -0.04 2.15 2.29 2d1fA1 GLN 117 HB3 0.02 -0.03 0.41 -0.04 2.02 2.38 2d1fA1 GLN 117 HG2 0.02 -0.02 -0.40 -0.04 2.40 1.96 2d1fA1 GLN 117 HG3 0.02 -0.04 -0.06 -0.04 2.39 2.26 2d1fA1 GLN 117 HE21 0.02 -0.04 -0.10 -0.04 6.97 6.81 2d1fA1 GLN 117 HE22 0.03 -0.02 -0.11 -0.04 7.69 7.54 2d1fA1 GLY 118 H 0.01 0.08 0.15 -0.55 8.43 8.13 2d1fA1 GLY 118 HA2 0.01 -0.01 0.31 -0.51 4.01 3.82 2d1fA1 GLY 118 HA3 0.01 0.11 0.71 -0.51 4.01 4.33 2d1fA1 LYS 119 H 0.01 0.08 0.14 -0.55 8.42 8.09 2d1fA1 LYS 119 HA 0.00 0.02 0.38 -0.75 4.32 3.97 2d1fA1 LYS 119 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.90 2d1fA1 LYS 119 HB3 -0.00 0.03 -0.01 -0.04 1.79 1.76 2d1fA1 LYS 119 HG2 0.00 0.04 0.05 -0.04 1.46 1.51 2d1fA1 LYS 119 HG3 0.00 -0.06 0.10 -0.04 1.46 1.46 2d1fA1 LYS 119 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 2d1fA1 LYS 119 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 2d1fA1 LYS 119 HE2 0.00 0.03 0.03 -0.04 2.99 3.00 2d1fA1 LYS 119 HE3 0.00 -0.03 0.06 -0.04 2.99 2.98 2d1fA1 ILE 120 H 0.00 0.15 0.20 -0.55 8.25 8.05 2d1fA1 ILE 120 HA 0.00 0.20 0.87 -0.75 4.18 4.50 2d1fA1 ILE 120 HB 0.00 -0.05 0.05 -0.04 1.89 1.86 2d1fA1 ILE 120 HG12 0.01 0.07 -0.11 -0.04 1.49 1.42 2d1fA1 ILE 120 HG13 0.01 0.13 -0.10 -0.04 1.21 1.20 2d1fA1 ILE 120 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 2d1fA1 ILE 120 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.80 2d1fA1 ALA 121 H -0.01 0.22 0.07 -0.55 8.40 8.14 2d1fA1 ALA 121 HA -0.01 0.14 0.86 -0.75 4.34 4.58 2d1fA1 ALA 121 HB3 -0.01 0.01 0.16 -0.04 1.41 1.53 2d1fA1 MET 122 H -0.00 0.32 0.08 -0.55 8.47 8.32 2d1fA1 MET 122 HA -0.00 0.10 0.46 -0.75 4.52 4.33 2d1fA1 MET 122 HB2 -0.00 0.05 0.12 -0.04 2.15 2.28 2d1fA1 MET 122 HB3 -0.00 0.06 -0.04 -0.04 2.03 2.00 2d1fA1 MET 122 HG2 -0.00 0.07 0.00 -0.04 2.63 2.66 2d1fA1 MET 122 HG3 -0.00 0.00 0.01 -0.04 2.56 2.53 2d1fA1 MET 122 HE3 0.00 0.02 0.03 -0.04 2.10 2.10 2d1fA1 GLY 123 H -0.00 0.09 -0.05 -0.55 8.43 7.92 2d1fA1 GLY 123 HA2 -0.00 0.13 0.48 -0.51 4.01 4.10 2d1fA1 GLY 123 HA3 -0.00 0.05 0.28 -0.51 4.01 3.83 2d1fA1 LYS 124 H -0.01 0.08 -0.38 -0.55 8.42 7.56 2d1fA1 LYS 124 HA -0.01 0.06 0.48 -0.75 4.32 4.10 2d1fA1 LYS 124 HB2 -0.01 0.19 0.21 -0.04 1.87 2.22 2d1fA1 LYS 124 HB3 -0.01 0.30 0.16 -0.04 1.79 2.20 2d1fA1 LYS 124 HG2 -0.02 -0.03 0.08 -0.04 1.46 1.45 2d1fA1 LYS 124 HG3 -0.02 -0.10 0.07 -0.04 1.46 1.38 2d1fA1 LYS 124 HD2 -0.02 0.01 0.11 -0.04 1.69 1.74 2d1fA1 LYS 124 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.59 2d1fA1 LYS 124 HE2 -0.03 -0.04 0.04 -0.04 2.99 2.92 2d1fA1 LYS 124 HE3 -0.03 -0.01 0.06 -0.04 2.99 2.97 2d1fA1 LEU 125 H -0.00 0.19 -0.20 -0.55 8.37 7.82 2d1fA1 LEU 125 HA 0.00 0.08 0.37 -0.75 4.35 4.04 2d1fA1 LEU 125 HB2 0.00 0.06 0.06 -0.04 1.64 1.72 2d1fA1 LEU 125 HB3 0.01 -0.02 0.04 -0.04 1.64 1.63 2d1fA1 LEU 125 HG 0.00 -0.00 0.03 -0.04 1.64 1.63 2d1fA1 LEU 125 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.82 2d1fA1 LEU 125 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 2d1fA1 ALA 126 H -0.01 0.39 -0.26 -0.55 8.40 7.97 2d1fA1 ALA 126 HA -0.02 0.01 0.28 -0.75 4.34 3.86 2d1fA1 ALA 126 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 2d1fA1 GLN 127 H -0.02 0.21 -0.10 -0.55 8.47 8.01 2d1fA1 GLN 127 HA -0.10 0.10 0.42 -0.75 4.36 4.03 2d1fA1 GLN 127 HB2 -0.01 0.05 0.13 -0.04 2.15 2.28 2d1fA1 GLN 127 HB3 0.01 -0.06 0.12 -0.04 2.02 2.04 2d1fA1 GLN 127 HG2 0.08 -0.02 -0.15 -0.04 2.40 2.27 2d1fA1 GLN 127 HG3 -0.05 0.05 0.05 -0.04 2.39 2.40 2d1fA1 GLN 127 HE21 0.06 0.22 0.11 -0.04 6.97 7.32 2d1fA1 GLN 127 HE22 0.14 0.01 0.01 -0.04 7.69 7.81 2d1fA1 ALA 128 H 0.01 0.14 -0.18 -0.55 8.40 7.82 2d1fA1 ALA 128 HA 0.12 0.07 0.44 -0.75 4.34 4.22 2d1fA1 ALA 128 HB3 0.04 -0.01 -0.15 -0.04 1.41 1.25 2d1fA1 VAL 129 H -0.01 0.55 -0.09 -0.55 8.24 8.14 2d1fA1 VAL 129 HA 0.01 0.12 0.55 -0.75 4.13 4.06 2d1fA1 VAL 129 HB -0.00 -0.07 0.02 -0.04 2.12 2.03 2d1fA1 VAL 129 HG13 -0.02 0.03 -0.06 -0.04 0.97 0.88 2d1fA1 VAL 129 HG23 -0.01 0.03 0.00 -0.04 0.95 0.93 2d1fA1 MET 130 H -0.08 0.51 -0.18 -0.55 8.47 8.17 2d1fA1 MET 130 HA -0.07 0.01 0.50 -0.75 4.52 4.21 2d1fA1 MET 130 HB2 -0.24 0.23 0.24 -0.04 2.15 2.34 2d1fA1 MET 130 HB3 -0.28 -0.03 -0.01 -0.04 2.03 1.68 2d1fA1 MET 130 HG2 -0.07 -0.00 0.03 -0.04 2.63 2.54 2d1fA1 MET 130 HG3 -0.10 -0.09 -0.02 -0.04 2.56 2.31 2d1fA1 MET 130 HE3 -0.03 -0.02 -0.01 -0.04 2.10 2.00 2d1fA1 HIS 131 H -0.04 0.23 -0.39 -0.55 8.41 7.67 2d1fA1 HIS 131 HA -0.01 0.12 0.55 -0.75 4.63 4.54 2d1fA1 HIS 131 HB2 -0.00 -0.02 -0.01 -0.04 3.26 3.19 2d1fA1 HIS 131 HB3 -0.01 0.14 -0.15 -0.04 3.20 3.14 2d1fA1 HIS 131 HD2 -0.00 -0.07 -0.07 -0.04 6.97 6.79 2d1fA1 HIS 131 HE1 -0.03 0.00 -0.03 -0.04 7.75 7.65 2d1fA1 GLY 132 H 0.03 0.28 -0.41 -0.55 8.43 7.78 2d1fA1 GLY 132 HA2 0.02 0.03 0.25 -0.51 4.01 3.80 2d1fA1 GLY 132 HA3 0.03 0.15 0.74 -0.51 4.01 4.42 2d1fA1 ALA 133 H 0.05 0.36 0.06 -0.55 8.40 8.32 2d1fA1 ALA 133 HA 0.02 0.16 0.54 -0.75 4.34 4.31 2d1fA1 ALA 133 HB3 0.03 -0.06 -0.19 -0.04 1.41 1.15 2d1fA1 LYS 134 H 0.01 0.77 0.46 -0.55 8.42 9.10 2d1fA1 LYS 134 HA 0.00 0.13 0.88 -0.75 4.32 4.58 2d1fA1 LYS 134 HB2 -0.01 -0.11 0.15 -0.04 1.87 1.85 2d1fA1 LYS 134 HB3 -0.01 0.01 0.02 -0.04 1.79 1.78 2d1fA1 LYS 134 HG2 -0.00 0.16 0.06 -0.04 1.46 1.63 2d1fA1 LYS 134 HG3 -0.01 -0.07 0.01 -0.04 1.46 1.36 2d1fA1 LYS 134 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.59 2d1fA1 LYS 134 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 2d1fA1 LYS 134 HE2 -0.00 0.10 0.00 -0.04 2.99 3.05 2d1fA1 LYS 134 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.91 2d1fA1 ILE 135 H 0.00 0.21 0.09 -0.55 8.25 8.00 2d1fA1 ILE 135 HA 0.01 0.16 0.76 -0.75 4.18 4.35 2d1fA1 ILE 135 HB 0.00 0.00 0.09 -0.04 1.89 1.95 2d1fA1 ILE 135 HG12 0.01 0.11 -0.09 -0.04 1.49 1.48 2d1fA1 ILE 135 HG13 0.01 -0.05 -0.05 -0.04 1.21 1.07 2d1fA1 ILE 135 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 2d1fA1 ILE 135 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 2d1fA1 ILE 136 H 0.01 0.68 0.26 -0.55 8.25 8.66 2d1fA1 ILE 136 HA -0.00 0.15 0.89 -0.75 4.18 4.46 2d1fA1 ILE 136 HB -0.01 -0.05 -0.00 -0.04 1.89 1.79 2d1fA1 ILE 136 HG12 -0.01 0.03 -0.10 -0.04 1.49 1.37 2d1fA1 ILE 136 HG13 -0.01 0.01 -0.80 -0.04 1.21 0.37 2d1fA1 ILE 136 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 2d1fA1 ILE 136 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.66 2d1fA1 GLN 137 H 0.00 0.18 0.07 -0.55 8.47 8.17 2d1fA1 GLN 137 HA 0.01 0.22 0.81 -0.75 4.36 4.65 2d1fA1 GLN 137 HB2 0.01 -0.04 -0.03 -0.04 2.15 2.05 2d1fA1 GLN 137 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 2d1fA1 GLN 137 HG2 0.02 -0.01 -0.25 -0.04 2.40 2.11 2d1fA1 GLN 137 HG3 0.02 0.10 -0.21 -0.04 2.39 2.26 2d1fA1 GLN 137 HE21 0.01 0.15 0.01 -0.04 6.97 7.10 2d1fA1 GLN 137 HE22 0.02 0.37 0.00 -0.04 7.69 8.04 2d1fA1 ILE 138 H 0.02 0.47 0.20 -0.55 8.25 8.39 2d1fA1 ILE 138 HA 0.00 0.14 0.60 -0.75 4.18 4.18 2d1fA1 ILE 138 HB 0.01 0.12 -0.00 -0.04 1.89 1.98 2d1fA1 ILE 138 HG12 -0.00 0.03 -0.14 -0.04 1.49 1.34 2d1fA1 ILE 138 HG13 0.00 0.06 -0.26 -0.04 1.21 0.97 2d1fA1 ILE 138 HG23 0.00 -0.05 -0.46 -0.04 0.93 0.38 2d1fA1 ILE 138 HD13 -0.01 -0.02 -0.20 -0.04 0.88 0.61 2d1fA1 ASP 139 H 0.01 0.20 0.09 -0.55 8.40 8.16 2d1fA1 ASP 139 HA 0.01 0.07 0.63 -0.75 4.63 4.59 2d1fA1 ASP 139 HB2 0.01 0.01 0.21 -0.04 2.71 2.89 2d1fA1 ASP 139 HB3 0.01 0.01 0.19 -0.04 2.70 2.87 2d1fA1 GLY 140 H 0.02 0.55 0.22 -0.55 8.43 8.67 2d1fA1 GLY 140 HA2 0.02 0.06 0.36 -0.51 4.01 3.94 2d1fA1 GLY 140 HA3 0.01 0.06 0.38 -0.51 4.01 3.95 2d1fA1 ASN 141 H 0.02 0.09 0.17 -0.55 8.53 8.27 2d1fA1 ASN 141 HA 0.06 0.30 0.89 -0.75 4.76 5.26 2d1fA1 ASN 141 HB2 0.08 0.02 0.22 -0.04 2.88 3.16 2d1fA1 ASN 141 HB3 0.04 0.10 0.07 -0.04 2.79 2.97 2d1fA1 ASN 141 HD21 0.02 0.07 0.05 -0.04 7.03 7.12 2d1fA1 ASN 141 HD22 0.02 0.03 0.14 -0.04 7.74 7.89 2d1fA1 PHE 142 H 0.20 0.24 0.21 -0.55 8.34 8.44 2d1fA1 PHE 142 HA -0.00 0.11 0.32 -0.75 4.62 4.30 2d1fA1 PHE 142 HB2 -0.01 0.07 0.20 -0.04 3.15 3.37 2d1fA1 PHE 142 HB3 -0.01 0.03 0.15 -0.04 3.06 3.19 2d1fA1 PHE 142 HD2 -0.01 0.02 0.03 -0.04 7.28 7.28 2d1fA1 PHE 142 HE2 -0.01 0.03 0.12 -0.04 7.38 7.48 2d1fA1 PHE 142 HZ -0.01 -0.07 0.11 -0.04 7.32 7.32 2d1fA1 ASP 143 H 0.05 0.09 -0.13 -0.55 8.40 7.86 2d1fA1 ASP 143 HA -0.15 0.12 0.60 -0.75 4.63 4.44 2d1fA1 ASP 143 HB2 0.01 0.07 0.11 -0.04 2.71 2.86 2d1fA1 ASP 143 HB3 0.00 -0.06 0.09 -0.04 2.70 2.70 2d1fA1 ASP 144 H -0.02 0.07 -0.15 -0.55 8.40 7.75 2d1fA1 ASP 144 HA -0.04 0.06 0.34 -0.75 4.63 4.24 2d1fA1 ASP 144 HB2 -0.01 0.16 0.01 -0.04 2.71 2.83 2d1fA1 ASP 144 HB3 -0.01 0.07 -0.04 -0.04 2.70 2.68 2d1fA1 CYS 145 H -0.10 0.29 -0.44 -0.55 8.50 7.71 2d1fA1 CYS 145 HA -0.06 0.05 0.34 -0.75 4.58 4.15 2d1fA1 CYS 145 HB2 -0.29 0.22 0.09 -0.04 2.97 2.95 2d1fA1 CYS 145 HB3 -0.12 0.01 -0.11 -0.04 2.97 2.71 2d1fA1 LEU 146 H -0.31 0.38 -0.07 -0.55 8.37 7.83 2d1fA1 LEU 146 HA -0.15 -0.02 0.49 -0.75 4.35 3.92 2d1fA1 LEU 146 HB2 -0.25 0.12 0.28 -0.04 1.64 1.75 2d1fA1 LEU 146 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.47 2d1fA1 LEU 146 HG -0.14 -0.08 0.08 -0.04 1.64 1.46 2d1fA1 LEU 146 HD13 -0.65 0.02 0.09 -0.04 0.93 0.35 2d1fA1 LEU 146 HD23 -0.12 -0.01 0.05 -0.04 0.89 0.77 2d1fA1 GLU 147 H -0.09 0.64 -0.00 -0.55 8.60 8.60 2d1fA1 GLU 147 HA -0.03 0.04 0.43 -0.75 4.29 3.96 2d1fA1 GLU 147 HB2 -0.04 0.04 0.05 -0.04 2.09 2.09 2d1fA1 GLU 147 HB3 -0.03 0.05 -0.01 -0.04 1.99 1.96 2d1fA1 GLU 147 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 2d1fA1 GLU 147 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 2d1fA1 LEU 148 H -0.04 0.68 -0.21 -0.55 8.37 8.25 2d1fA1 LEU 148 HA -0.01 0.03 0.40 -0.75 4.35 4.02 2d1fA1 LEU 148 HB2 -0.02 0.25 0.13 -0.04 1.64 1.96 2d1fA1 LEU 148 HB3 -0.02 0.00 0.03 -0.04 1.64 1.61 2d1fA1 LEU 148 HG -0.00 -0.01 -0.03 -0.04 1.64 1.56 2d1fA1 LEU 148 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2d1fA1 LEU 148 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.83 2d1fA1 ALA 149 H -0.04 0.64 -0.06 -0.55 8.40 8.39 2d1fA1 ALA 149 HA -0.01 0.01 0.26 -0.75 4.34 3.85 2d1fA1 ALA 149 HB3 -0.03 -0.00 0.02 -0.04 1.41 1.35 2d1fA1 ARG 150 H -0.02 0.46 -0.35 -0.55 8.46 7.99 2d1fA1 ARG 150 HA -0.00 -0.01 0.45 -0.75 4.34 4.03 2d1fA1 ARG 150 HB2 -0.02 0.17 0.13 -0.04 1.90 2.14 2d1fA1 ARG 150 HB3 -0.01 0.09 0.04 -0.04 1.80 1.88 2d1fA1 ARG 150 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 2d1fA1 ARG 150 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.58 2d1fA1 ARG 150 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2d1fA1 ARG 150 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2d1fA1 LYS 151 H 0.00 0.47 -0.10 -0.55 8.42 8.24 2d1fA1 LYS 151 HA 0.01 0.04 0.41 -0.75 4.32 4.02 2d1fA1 LYS 151 HB2 0.01 0.16 0.18 -0.04 1.87 2.18 2d1fA1 LYS 151 HB3 0.03 0.01 0.07 -0.04 1.79 1.86 2d1fA1 LYS 151 HG2 0.01 0.00 0.01 -0.04 1.46 1.43 2d1fA1 LYS 151 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 2d1fA1 LYS 151 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2d1fA1 LYS 151 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.62 2d1fA1 LYS 151 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 2d1fA1 LYS 151 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2d1fA1 MET 152 H 0.05 0.55 -0.11 -0.55 8.47 8.41 2d1fA1 MET 152 HA 0.25 0.04 0.42 -0.75 4.52 4.47 2d1fA1 MET 152 HB2 0.04 0.08 0.07 -0.04 2.15 2.31 2d1fA1 MET 152 HB3 0.08 -0.02 -0.06 -0.04 2.03 1.99 2d1fA1 MET 152 HG2 0.07 -0.01 -0.02 -0.04 2.63 2.63 2d1fA1 MET 152 HG3 0.06 0.04 -0.00 -0.04 2.56 2.62 2d1fA1 MET 152 HE3 -0.07 0.00 -0.09 -0.04 2.10 1.89 2d1fA1 ALA 153 H 0.05 0.41 -0.18 -0.55 8.40 8.13 2d1fA1 ALA 153 HA 0.06 0.11 0.39 -0.75 4.34 4.15 2d1fA1 ALA 153 HB3 0.02 -0.00 0.10 -0.04 1.41 1.48 2d1fA1 ALA 154 H 0.02 0.33 -0.37 -0.55 8.40 7.84 2d1fA1 ALA 154 HA -0.01 0.09 0.51 -0.75 4.34 4.17 2d1fA1 ALA 154 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.42 2d1fA1 ASP 155 H 0.01 0.23 -0.30 -0.55 8.40 7.80 2d1fA1 ASP 155 HA -0.20 0.14 0.91 -0.75 4.63 4.72 2d1fA1 ASP 155 HB2 -0.06 0.01 0.13 -0.04 2.71 2.75 2d1fA1 ASP 155 HB3 -0.59 -0.08 0.05 -0.04 2.70 2.04 2d1fA1 PHE 156 H 0.11 0.55 -0.02 -0.55 8.34 8.44 2d1fA1 PHE 156 HA -0.01 0.22 0.96 -0.75 4.62 5.03 2d1fA1 PHE 156 HB2 -0.01 0.01 0.19 -0.04 3.15 3.30 2d1fA1 PHE 156 HB3 -0.01 -0.10 0.09 -0.04 3.06 2.99 2d1fA1 PHE 156 HD2 -0.01 0.06 0.03 -0.04 7.28 7.32 2d1fA1 PHE 156 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.27 2d1fA1 PHE 156 HZ -0.01 -0.03 -0.04 -0.04 7.32 7.20 2d1fA1 PRO 157 HA 0.01 0.18 0.46 -0.51 4.44 4.57 2d1fA1 PRO 157 HB2 -0.01 0.06 0.09 -0.04 2.28 2.38 2d1fA1 PRO 157 HB3 -0.02 0.01 0.11 -0.04 2.02 2.09 2d1fA1 PRO 157 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 2d1fA1 PRO 157 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 2d1fA1 PRO 157 HD2 -0.01 0.09 0.24 -0.04 3.68 3.96 2d1fA1 PRO 157 HD3 -0.06 0.21 -0.13 -0.04 3.65 3.62 2d1fA1 THR 158 H 0.11 -0.09 -0.77 -0.55 8.28 6.97 2d1fA1 THR 158 HA 0.02 0.31 0.88 -0.75 4.39 4.85 2d1fA1 THR 158 HB 0.02 -0.22 0.17 -0.04 4.32 4.25 2d1fA1 THR 158 HG23 0.03 0.08 0.02 -0.04 1.22 1.30 2d1fA1 ILE 159 H 0.09 0.49 0.09 -0.55 8.25 8.37 2d1fA1 ILE 159 HA 0.01 0.14 0.83 -0.75 4.18 4.39 2d1fA1 ILE 159 HB 0.07 0.11 0.01 -0.04 1.89 2.04 2d1fA1 ILE 159 HG12 0.10 -0.01 0.06 -0.04 1.49 1.61 2d1fA1 ILE 159 HG13 0.01 -0.04 -0.08 -0.04 1.21 1.06 2d1fA1 ILE 159 HG23 0.00 -0.05 -0.19 -0.04 0.93 0.65 2d1fA1 ILE 159 HD13 -0.10 -0.01 -0.13 -0.04 0.88 0.60 2d1fA1 SER 160 H 0.00 0.35 0.18 -0.55 8.46 8.44 2d1fA1 SER 160 HA -0.00 0.21 0.90 -0.75 4.49 4.85 2d1fA1 SER 160 HB2 -0.01 0.14 -0.11 -0.04 3.95 3.93 2d1fA1 SER 160 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.03 2d1fA1 LEU 161 H 0.00 0.24 0.04 -0.55 8.37 8.11 2d1fA1 LEU 161 HA 0.00 0.19 0.65 -0.75 4.35 4.43 2d1fA1 LEU 161 HB2 0.00 0.11 0.09 -0.04 1.64 1.80 2d1fA1 LEU 161 HB3 0.00 0.02 0.16 -0.04 1.64 1.77 2d1fA1 LEU 161 HG 0.00 -0.26 -0.13 -0.04 1.64 1.21 2d1fA1 LEU 161 HD13 -0.01 0.07 -0.13 -0.04 0.93 0.82 2d1fA1 LEU 161 HD23 -0.00 0.02 -0.11 -0.04 0.89 0.75 2d1fA1 VAL 162 H 0.00 0.65 0.35 -0.55 8.24 8.69 2d1fA1 VAL 162 HA 0.00 0.20 0.78 -0.75 4.13 4.35 2d1fA1 VAL 162 HB -0.01 -0.11 0.14 -0.04 2.12 2.10 2d1fA1 VAL 162 HG13 -0.00 0.07 -0.10 -0.04 0.97 0.90 2d1fA1 VAL 162 HG23 0.00 0.02 -0.06 -0.04 0.95 0.88 2d1fA1 ASN 163 H 0.01 0.21 -0.40 -0.55 8.53 7.80 2d1fA1 ASN 163 HA 0.01 0.07 0.58 -0.75 4.76 4.67 2d1fA1 ASN 163 HB2 0.01 -0.10 0.14 -0.04 2.88 2.89 2d1fA1 ASN 163 HB3 0.00 0.04 0.05 -0.04 2.79 2.84 2d1fA1 ASN 163 HD21 0.01 0.12 -0.06 -0.04 7.03 7.06 2d1fA1 ASN 163 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 2d1fA1 SER 164 H 0.03 0.10 0.14 -0.55 8.46 8.18 2d1fA1 SER 164 HA 0.04 0.06 0.25 -0.75 4.49 4.08 2d1fA1 SER 164 HB2 0.04 0.10 -0.04 -0.04 3.95 4.01 2d1fA1 SER 164 HB3 0.05 -0.13 0.07 -0.04 3.93 3.88 2d1fA1 VAL 165 H 0.03 0.02 -0.44 -0.55 8.24 7.30 2d1fA1 VAL 165 HA 0.04 0.15 0.30 -0.75 4.13 3.87 2d1fA1 VAL 165 HB 0.03 0.10 0.08 -0.04 2.12 2.29 2d1fA1 VAL 165 HG13 0.05 -0.00 -0.17 -0.04 0.97 0.81 2d1fA1 VAL 165 HG23 0.03 -0.02 -0.06 -0.04 0.95 0.86 2d1fA1 ASN 166 H 0.02 0.42 -0.48 -0.55 8.53 7.94 2d1fA1 ASN 166 HA 0.02 0.18 0.55 -0.75 4.76 4.75 2d1fA1 ASN 166 HB2 0.01 0.09 0.10 -0.04 2.88 3.04 2d1fA1 ASN 166 HB3 0.01 -0.12 0.09 -0.04 2.79 2.73 2d1fA1 ASN 166 HD21 0.01 0.05 -0.03 -0.04 7.03 7.01 2d1fA1 ASN 166 HD22 0.01 0.40 0.17 -0.04 7.74 8.28 2d1fA1 PRO 167 HA 0.03 0.06 0.33 -0.51 4.44 4.35 2d1fA1 PRO 167 HB2 0.03 0.05 0.04 -0.04 2.28 2.36 2d1fA1 PRO 167 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 2d1fA1 PRO 167 HG2 0.02 0.08 0.11 -0.04 2.03 2.20 2d1fA1 PRO 167 HG3 0.03 0.08 0.13 -0.04 2.03 2.22 2d1fA1 PRO 167 HD2 0.02 0.08 0.24 -0.04 3.68 3.97 2d1fA1 PRO 167 HD3 0.02 0.28 0.39 -0.04 3.65 4.30 2d1fA1 VAL 168 H 0.03 0.14 -0.25 -0.55 8.24 7.61 2d1fA1 VAL 168 HA 0.05 0.15 0.42 -0.75 4.13 3.99 2d1fA1 VAL 168 HB 0.04 -0.05 -0.06 -0.04 2.12 2.01 2d1fA1 VAL 168 HG13 0.10 0.03 -0.18 -0.04 0.97 0.87 2d1fA1 VAL 168 HG23 0.08 0.03 0.01 -0.04 0.95 1.03 2d1fA1 ARG 169 H 0.02 0.13 -0.22 -0.55 8.46 7.83 2d1fA1 ARG 169 HA -0.01 0.07 0.50 -0.75 4.34 4.14 2d1fA1 ARG 169 HB2 0.01 0.25 0.09 -0.04 1.90 2.21 2d1fA1 ARG 169 HB3 0.02 -0.10 -0.10 -0.04 1.80 1.58 2d1fA1 ARG 169 HG2 -0.03 -0.13 -0.11 -0.04 1.67 1.36 2d1fA1 ARG 169 HG3 -0.01 0.02 -0.03 -0.04 1.67 1.61 2d1fA1 ARG 169 HD2 -0.01 0.13 -0.11 -0.04 3.22 3.19 2d1fA1 ARG 169 HD3 0.01 0.22 -0.25 -0.04 3.22 3.16 2d1fA1 ILE 170 H 0.01 0.46 -0.26 -0.55 8.25 7.91 2d1fA1 ILE 170 HA 0.00 -0.07 0.37 -0.75 4.18 3.73 2d1fA1 ILE 170 HB 0.01 0.17 0.06 -0.04 1.89 2.09 2d1fA1 ILE 170 HG12 0.04 -0.02 0.03 -0.04 1.49 1.49 2d1fA1 ILE 170 HG13 0.04 -0.06 -0.02 -0.04 1.21 1.13 2d1fA1 ILE 170 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 2d1fA1 ILE 170 HD13 0.04 0.01 -0.14 -0.04 0.88 0.75 2d1fA1 GLU 171 H -0.01 0.40 -0.20 -0.55 8.60 8.25 2d1fA1 GLU 171 HA -0.06 0.07 0.47 -0.75 4.29 4.01 2d1fA1 GLU 171 HB2 0.01 0.11 0.22 -0.04 2.09 2.39 2d1fA1 GLU 171 HB3 -0.00 0.03 0.04 -0.04 1.99 2.02 2d1fA1 GLU 171 HG2 0.01 0.20 0.12 -0.04 2.34 2.62 2d1fA1 GLU 171 HG3 0.02 -0.03 0.03 -0.04 2.34 2.33 2d1fA1 GLY 172 H -0.02 0.49 -0.10 -0.55 8.43 8.25 2d1fA1 GLY 172 HA2 -0.03 0.02 0.37 -0.51 4.01 3.86 2d1fA1 GLY 172 HA3 -0.03 0.23 0.39 -0.51 4.01 4.09 2d1fA1 GLN 173 H -0.05 0.52 -0.27 -0.55 8.47 8.13 2d1fA1 GLN 173 HA -0.06 -0.07 0.18 -0.75 4.36 3.65 2d1fA1 GLN 173 HB2 -0.00 0.16 0.08 -0.04 2.15 2.34 2d1fA1 GLN 173 HB3 -0.04 -0.11 -0.01 -0.04 2.02 1.83 2d1fA1 GLN 173 HG2 0.37 -0.08 -0.04 -0.04 2.40 2.61 2d1fA1 GLN 173 HG3 0.09 -0.05 -0.13 -0.04 2.39 2.25 2d1fA1 GLN 173 HE21 0.18 -0.10 -0.22 -0.04 6.97 6.79 2d1fA1 GLN 173 HE22 0.13 0.09 -0.17 -0.04 7.69 7.70 2d1fA1 LYS 174 H -0.25 0.52 -0.54 -0.55 8.42 7.60 2d1fA1 LYS 174 HA -0.51 -0.04 0.18 -0.75 4.32 3.19 2d1fA1 LYS 174 HB2 -0.44 -0.04 0.15 -0.04 1.87 1.50 2d1fA1 LYS 174 HB3 -0.27 0.13 0.16 -0.04 1.79 1.77 2d1fA1 LYS 174 HG2 -0.43 0.37 0.03 -0.04 1.46 1.39 2d1fA1 LYS 174 HG3 -1.18 -0.12 -0.30 -0.04 1.46 -0.18 2d1fA1 LYS 174 HD2 -0.12 -0.03 -0.09 -0.04 1.69 1.40 2d1fA1 LYS 174 HD3 -0.14 -0.08 -0.00 -0.04 1.68 1.41 2d1fA1 LYS 174 HE2 -0.07 0.02 0.07 -0.04 2.99 2.97 2d1fA1 LYS 174 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.93 2d1fA1 THR 175 H -0.42 0.42 -0.48 -0.55 8.28 7.24 2d1fA1 THR 175 HA -1.30 0.12 0.22 -0.75 4.39 2.68 2d1fA1 THR 175 HB -0.11 -0.04 0.02 -0.04 4.32 4.15 2d1fA1 THR 175 HG23 -0.18 0.06 -0.01 -0.04 1.22 1.05 2d1fA1 ALA 176 H -0.45 0.32 -0.26 -0.55 8.40 7.46 2d1fA1 ALA 176 HA -0.15 0.02 0.42 -0.75 4.34 3.88 2d1fA1 ALA 176 HB3 -0.40 0.00 0.04 -0.04 1.41 1.01 2d1fA1 ALA 177 H -0.82 0.31 -0.30 -0.55 8.40 7.05 2d1fA1 ALA 177 HA -0.46 0.01 0.46 -0.75 4.34 3.59 2d1fA1 ALA 177 HB3 -0.98 0.05 0.09 -0.04 1.41 0.54 2d1fA1 PHE 178 H -0.61 0.18 -0.29 -0.55 8.34 7.07 2d1fA1 PHE 178 HA -0.85 0.07 0.30 -0.75 4.62 3.38 2d1fA1 PHE 178 HB2 -0.82 0.11 0.12 -0.04 3.15 2.52 2d1fA1 PHE 178 HB3 -0.48 0.02 -0.02 -0.04 3.06 2.54 2d1fA1 PHE 178 HD2 -1.20 -0.04 -0.12 -0.04 7.28 5.88 2d1fA1 PHE 178 HE2 -0.29 0.17 -0.00 -0.04 7.38 7.22 2d1fA1 PHE 178 HZ -0.15 0.04 -0.04 -0.04 7.32 7.13 2d1fA1 GLU 179 H -0.03 0.38 -0.19 -0.55 8.60 8.22 2d1fA1 GLU 179 HA 0.23 0.10 0.35 -0.75 4.29 4.21 2d1fA1 GLU 179 HB2 0.00 0.01 0.11 -0.04 2.09 2.16 2d1fA1 GLU 179 HB3 -0.02 0.04 -0.02 -0.04 1.99 1.95 2d1fA1 GLU 179 HG2 0.27 0.07 -0.01 -0.04 2.34 2.63 2d1fA1 GLU 179 HG3 0.22 0.22 0.03 -0.04 2.34 2.77 2d1fA1 ILE 180 H 0.03 0.39 -0.14 -0.55 8.25 7.98 2d1fA1 ILE 180 HA 0.06 -0.01 0.30 -0.75 4.18 3.78 2d1fA1 ILE 180 HB 0.17 0.14 0.13 -0.04 1.89 2.29 2d1fA1 ILE 180 HG12 0.16 -0.08 -0.02 -0.04 1.49 1.51 2d1fA1 ILE 180 HG13 0.11 0.06 0.07 -0.04 1.21 1.41 2d1fA1 ILE 180 HG23 0.22 0.00 -0.14 -0.04 0.93 0.98 2d1fA1 ILE 180 HD13 0.45 -0.05 -0.09 -0.04 0.88 1.16 2d1fA1 VAL 181 H 0.14 0.39 -0.26 -0.55 8.24 7.97 2d1fA1 VAL 181 HA 0.18 0.17 0.38 -0.75 4.13 4.10 2d1fA1 VAL 181 HB 0.38 0.07 0.00 -0.04 2.12 2.54 2d1fA1 VAL 181 HG13 0.29 -0.02 -0.34 -0.04 0.97 0.86 2d1fA1 VAL 181 HG23 0.36 0.02 -0.17 -0.04 0.95 1.13 2d1fA1 ASP 182 H 0.24 0.66 -0.04 -0.55 8.40 8.72 2d1fA1 ASP 182 HA 0.18 -0.00 0.37 -0.75 4.63 4.43 2d1fA1 ASP 182 HB2 0.22 0.03 0.21 -0.04 2.71 3.13 2d1fA1 ASP 182 HB3 0.18 -0.05 -0.02 -0.04 2.70 2.77 2d1fA1 VAL 183 H 0.08 0.47 -0.33 -0.55 8.24 7.92 2d1fA1 VAL 183 HA 0.04 0.19 0.86 -0.75 4.13 4.46 2d1fA1 VAL 183 HB 0.00 -0.05 0.08 -0.04 2.12 2.11 2d1fA1 VAL 183 HG13 0.01 0.05 -0.07 -0.04 0.97 0.92 2d1fA1 VAL 183 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.74 2d1fA1 LEU 184 H 0.05 0.40 0.04 -0.55 8.37 8.32 2d1fA1 LEU 184 HA -0.01 0.06 0.65 -0.75 4.35 4.29 2d1fA1 LEU 184 HB2 0.05 0.20 0.20 -0.04 1.64 2.05 2d1fA1 LEU 184 HB3 0.02 -0.08 0.02 -0.04 1.64 1.56 2d1fA1 LEU 184 HG -0.06 0.11 0.04 -0.04 1.64 1.68 2d1fA1 LEU 184 HD13 -0.00 -0.04 -0.14 -0.04 0.93 0.71 2d1fA1 LEU 184 HD23 -0.33 -0.03 -0.09 -0.04 0.89 0.41 2d1fA1 GLY 185 H 0.08 0.88 0.06 -0.55 8.43 8.90 2d1fA1 GLY 185 HA2 0.06 0.03 0.29 -0.51 4.01 3.89 2d1fA1 GLY 185 HA3 0.04 0.07 0.66 -0.51 4.01 4.27 2d1fA1 THR 186 H 0.08 0.19 -0.26 -0.55 8.28 7.74 2d1fA1 THR 186 HA 0.10 0.13 0.41 -0.75 4.39 4.27 2d1fA1 THR 186 HB 0.05 0.13 0.03 -0.04 4.32 4.49 2d1fA1 THR 186 HG23 0.04 0.01 0.08 -0.04 1.22 1.31 2d1fA1 ALA 187 H 0.09 0.10 0.10 -0.55 8.40 8.15 2d1fA1 ALA 187 HA 0.17 0.02 0.52 -0.75 4.34 4.30 2d1fA1 ALA 187 HB3 -0.10 0.02 0.05 -0.04 1.41 1.34 2d1fA1 PRO 188 HA 0.04 0.10 0.53 -0.51 4.44 4.60 2d1fA1 PRO 188 HB2 0.02 0.16 -0.09 -0.04 2.28 2.34 2d1fA1 PRO 188 HB3 0.06 -0.05 -0.11 -0.04 2.02 1.88 2d1fA1 PRO 188 HG2 0.07 -0.01 -0.20 -0.04 2.03 1.84 2d1fA1 PRO 188 HG3 0.18 -0.06 0.02 -0.04 2.03 2.12 2d1fA1 PRO 188 HD2 0.04 0.06 0.14 -0.04 3.68 3.88 2d1fA1 PRO 188 HD3 0.20 0.16 0.02 -0.04 3.65 3.98 2d1fA1 ASP 189 H 0.00 0.30 0.24 -0.55 8.40 8.39 2d1fA1 ASP 189 HA -0.04 0.12 0.57 -0.75 4.63 4.53 2d1fA1 ASP 189 HB2 -0.02 0.10 0.22 -0.04 2.71 2.96 2d1fA1 ASP 189 HB3 -0.06 0.01 0.02 -0.04 2.70 2.62 2d1fA1 VAL 190 H 0.00 0.42 0.18 -0.55 8.24 8.29 2d1fA1 VAL 190 HA 0.04 0.07 0.86 -0.75 4.13 4.34 2d1fA1 VAL 190 HB 0.17 0.12 0.10 -0.04 2.12 2.47 2d1fA1 VAL 190 HG13 0.03 -0.00 -0.17 -0.04 0.97 0.78 2d1fA1 VAL 190 HG23 0.16 -0.03 -0.29 -0.04 0.95 0.75 2d1fA1 HIS 191 H 0.12 0.41 0.06 -0.55 8.41 8.46 2d1fA1 HIS 191 HA 0.03 0.25 1.14 -0.75 4.63 5.30 2d1fA1 HIS 191 HB2 0.11 0.04 0.01 -0.04 3.26 3.38 2d1fA1 HIS 191 HB3 0.10 -0.05 0.04 -0.04 3.20 3.26 2d1fA1 HIS 191 HD2 -0.23 -0.07 -0.59 -0.04 6.97 6.03 2d1fA1 HIS 191 HE1 0.21 -0.02 -0.12 -0.04 7.75 7.78 2d1fA1 ALA 192 H -0.24 0.61 0.33 -0.55 8.40 8.56 2d1fA1 ALA 192 HA -0.00 0.34 1.16 -0.75 4.34 5.08 2d1fA1 ALA 192 HB3 -0.04 -0.01 0.02 -0.04 1.41 1.34 2d1fA1 LEU 193 H -0.04 0.82 0.46 -0.55 8.37 9.06 2d1fA1 LEU 193 HA -0.06 0.17 0.83 -0.75 4.35 4.53 2d1fA1 LEU 193 HB2 -0.20 -0.05 0.15 -0.04 1.64 1.51 2d1fA1 LEU 193 HB3 -0.20 0.03 -0.18 -0.04 1.64 1.25 2d1fA1 LEU 193 HG -0.12 -0.04 -0.17 -0.04 1.64 1.27 2d1fA1 LEU 193 HD13 -0.55 -0.02 -0.20 -0.04 0.93 0.11 2d1fA1 LEU 193 HD23 -0.06 0.06 -0.12 -0.04 0.89 0.72 2d1fA1 PRO 194 HA -0.02 0.23 0.83 -0.51 4.44 4.96 2d1fA1 PRO 194 HB2 -0.00 -0.10 -0.02 -0.04 2.28 2.12 2d1fA1 PRO 194 HB3 -0.01 0.10 0.15 -0.04 2.02 2.22 2d1fA1 PRO 194 HG2 0.02 -0.14 0.00 -0.04 2.03 1.87 2d1fA1 PRO 194 HG3 -0.00 0.07 0.11 -0.04 2.03 2.17 2d1fA1 PRO 194 HD2 -0.09 -0.00 0.25 -0.04 3.68 3.79 2d1fA1 PRO 194 HD3 -0.05 0.36 0.33 -0.04 3.65 4.24 2d1fA1 VAL 195 H -0.03 0.68 0.27 -0.55 8.24 8.62 2d1fA1 VAL 195 HA -0.01 -0.05 1.00 -0.75 4.13 4.30 2d1fA1 VAL 195 HB -0.04 0.11 -0.05 -0.04 2.12 2.09 2d1fA1 VAL 195 HG13 -0.10 -0.02 -0.19 -0.04 0.97 0.61 2d1fA1 VAL 195 HG23 0.09 0.02 -0.29 -0.04 0.95 0.73 2d1fA1 GLY 196 H -0.00 -0.06 0.14 -0.55 8.43 7.96 2d1fA1 GLY 196 HA2 -0.08 0.38 1.03 -0.51 4.01 4.83 2d1fA1 GLY 196 HA3 -0.03 0.08 0.47 -0.51 4.01 4.02 2d1fA1 ASN 197 H 0.00 0.08 0.21 -0.55 8.53 8.28 2d1fA1 ASN 197 HA -0.08 0.24 0.89 -0.75 4.76 5.06 2d1fA1 ASN 197 HB2 0.03 -0.01 0.19 -0.04 2.88 3.05 2d1fA1 ASN 197 HB3 0.02 -0.02 0.17 -0.04 2.79 2.91 2d1fA1 ASN 197 HD21 0.05 0.12 0.02 -0.04 7.03 7.18 2d1fA1 ASN 197 HD22 0.03 -0.04 0.06 -0.04 7.74 7.75 2d1fA1 ALA 198 H -0.01 -0.06 -0.05 -0.55 8.40 7.73 2d1fA1 ALA 198 HA 0.00 -0.01 0.25 -0.75 4.34 3.83 2d1fA1 ALA 198 HB3 -0.05 0.12 -0.07 -0.04 1.41 1.37 2d1fA1 GLY 199 H 0.06 -0.06 -0.27 -0.55 8.43 7.62 2d1fA1 GLY 199 HA2 0.07 0.23 0.41 -0.51 4.01 4.21 2d1fA1 GLY 199 HA3 0.09 0.06 0.25 -0.51 4.01 3.90 2d1fA1 ASN 200 H 0.08 -0.09 -0.17 -0.55 8.53 7.80 2d1fA1 ASN 200 HA 0.03 0.19 0.37 -0.75 4.76 4.59 2d1fA1 ASN 200 HB2 -0.06 -0.13 0.09 -0.04 2.88 2.73 2d1fA1 ASN 200 HB3 -0.14 0.11 0.02 -0.04 2.79 2.74 2d1fA1 ASN 200 HD21 -1.40 0.02 -0.03 -0.04 7.03 5.59 2d1fA1 ASN 200 HD22 -0.88 0.00 -0.00 -0.04 7.74 6.81 2d1fA1 ILE 201 H 0.03 -0.02 -0.12 -0.55 8.25 7.59 2d1fA1 ILE 201 HA 0.03 0.11 0.30 -0.75 4.18 3.86 2d1fA1 ILE 201 HB 0.03 -0.02 -0.02 -0.04 1.89 1.85 2d1fA1 ILE 201 HG12 0.04 0.08 -0.16 -0.04 1.49 1.40 2d1fA1 ILE 201 HG13 0.02 0.01 -0.03 -0.04 1.21 1.16 2d1fA1 ILE 201 HG23 0.11 -0.02 -0.06 -0.04 0.93 0.91 2d1fA1 ILE 201 HD13 -0.03 0.03 -0.20 -0.04 0.88 0.63 2d1fA1 THR 202 H 0.10 0.20 -0.55 -0.55 8.28 7.48 2d1fA1 THR 202 HA 0.19 0.11 0.32 -0.75 4.39 4.26 2d1fA1 THR 202 HB 0.08 0.11 0.05 -0.04 4.32 4.53 2d1fA1 THR 202 HG23 0.10 0.01 -0.15 -0.04 1.22 1.13 2d1fA1 ALA 203 H 0.07 0.30 -0.15 -0.55 8.40 8.07 2d1fA1 ALA 203 HA -0.04 0.08 0.32 -0.75 4.34 3.95 2d1fA1 ALA 203 HB3 -0.09 -0.01 -0.04 -0.04 1.41 1.23 2d1fA1 TYR 204 H 0.18 0.61 -0.09 -0.55 8.29 8.43 2d1fA1 TYR 204 HA -0.32 -0.00 0.46 -0.75 4.56 3.95 2d1fA1 TYR 204 HB2 -0.08 0.08 0.08 -0.04 3.06 3.09 2d1fA1 TYR 204 HB3 -0.11 0.04 -0.06 -0.04 2.98 2.80 2d1fA1 TYR 204 HD2 -0.43 0.14 -0.07 -0.04 7.15 6.74 2d1fA1 TYR 204 HE2 -0.25 -0.03 -0.13 -0.04 6.85 6.41 2d1fA1 TRP 205 H 0.34 0.45 -0.29 -0.55 7.97 7.92 2d1fA1 TRP 205 HA 0.17 0.04 0.35 -0.75 4.62 4.42 2d1fA1 TRP 205 HB2 0.08 0.00 0.10 -0.04 3.23 3.37 2d1fA1 TRP 205 HB3 0.06 0.08 0.11 -0.04 3.23 3.44 2d1fA1 TRP 205 HD1 0.06 -0.03 -0.09 -0.04 7.22 7.12 2d1fA1 TRP 205 HE1 0.06 0.01 -0.07 -0.04 10.20 10.16 2d1fA1 TRP 205 HE3 0.17 -0.08 -0.00 -0.04 7.59 7.64 2d1fA1 TRP 205 HZ2 0.04 0.05 -0.18 -0.04 7.44 7.31 2d1fA1 TRP 205 HZ3 0.01 0.09 0.01 -0.04 7.13 7.19 2d1fA1 TRP 205 HH2 -0.00 0.08 -0.06 -0.04 7.19 7.17 2d1fA1 LYS 206 H 0.06 0.48 -0.13 -0.55 8.42 8.27 2d1fA1 LYS 206 HA -0.16 0.04 0.50 -0.75 4.32 3.94 2d1fA1 LYS 206 HB2 -0.01 -0.05 0.05 -0.04 1.87 1.83 2d1fA1 LYS 206 HB3 -0.07 0.10 0.18 -0.04 1.79 1.95 2d1fA1 LYS 206 HG2 -0.09 0.05 -0.21 -0.04 1.46 1.17 2d1fA1 LYS 206 HG3 -0.05 -0.02 -0.00 -0.04 1.46 1.35 2d1fA1 LYS 206 HD2 -0.04 -0.05 -0.12 -0.04 1.69 1.44 2d1fA1 LYS 206 HD3 -0.05 0.03 -0.09 -0.04 1.68 1.53 2d1fA1 LYS 206 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2d1fA1 LYS 206 HE3 0.01 -0.06 -0.07 -0.04 2.99 2.83 2d1fA1 GLY 207 H -0.20 0.49 -0.16 -0.55 8.43 8.01 2d1fA1 GLY 207 HA2 -0.22 0.04 0.32 -0.51 4.01 3.64 2d1fA1 GLY 207 HA3 -0.52 0.09 0.40 -0.51 4.01 3.47 2d1fA1 TYR 208 H -0.14 0.77 0.12 -0.55 8.29 8.50 2d1fA1 TYR 208 HA 0.02 0.02 0.46 -0.75 4.56 4.31 2d1fA1 TYR 208 HB2 0.03 0.05 0.14 -0.04 3.06 3.25 2d1fA1 TYR 208 HB3 0.03 0.02 0.02 -0.04 2.98 3.02 2d1fA1 TYR 208 HD2 0.19 -0.00 -0.05 -0.04 7.15 7.25 2d1fA1 TYR 208 HE2 0.08 -0.03 -0.02 -0.04 6.85 6.84 2d1fA1 THR 209 H -0.37 0.47 -0.26 -0.55 8.28 7.58 2d1fA1 THR 209 HA -0.17 0.02 0.39 -0.75 4.39 3.88 2d1fA1 THR 209 HB -0.26 -0.05 0.02 -0.04 4.32 3.99 2d1fA1 THR 209 HG23 -1.31 0.00 0.04 -0.04 1.22 -0.08 2d1fA1 GLU 210 H -0.01 0.45 -0.28 -0.55 8.60 8.20 2d1fA1 GLU 210 HA 0.02 0.03 0.56 -0.75 4.29 4.15 2d1fA1 GLU 210 HB2 0.15 0.17 0.19 -0.04 2.09 2.56 2d1fA1 GLU 210 HB3 0.20 -0.01 -0.06 -0.04 1.99 2.08 2d1fA1 GLU 210 HG2 0.04 -0.05 0.07 -0.04 2.34 2.36 2d1fA1 GLU 210 HG3 0.05 -0.01 0.02 -0.04 2.34 2.35 2d1fA1 TYR 211 H 0.24 0.40 -0.24 -0.55 8.29 8.14 2d1fA1 TYR 211 HA -0.08 0.10 0.56 -0.75 4.56 4.38 2d1fA1 TYR 211 HB2 0.12 0.14 0.13 -0.04 3.06 3.41 2d1fA1 TYR 211 HB3 0.07 -0.04 -0.13 -0.04 2.98 2.84 2d1fA1 TYR 211 HD2 -0.16 -0.01 -0.18 -0.04 7.15 6.77 2d1fA1 TYR 211 HE2 -0.47 0.01 -0.06 -0.04 6.85 6.29 2d1fA1 HIS 212 H 0.23 0.57 0.02 -0.55 8.41 8.68 2d1fA1 HIS 212 HA 0.03 0.06 0.51 -0.75 4.63 4.47 2d1fA1 HIS 212 HB2 0.03 -0.00 -0.03 -0.04 3.26 3.21 2d1fA1 HIS 212 HB3 -0.03 0.05 0.10 -0.04 3.20 3.27 2d1fA1 HIS 212 HD2 -0.02 -0.03 -0.07 -0.04 6.97 6.80 2d1fA1 HIS 212 HE1 0.01 -0.00 0.04 -0.04 7.75 7.76 2d1fA1 GLN 213 H 0.01 0.41 -0.35 -0.55 8.47 8.00 2d1fA1 GLN 213 HA -0.20 0.05 0.51 -0.75 4.36 3.96 2d1fA1 GLN 213 HB2 -0.07 -0.01 0.11 -0.04 2.15 2.13 2d1fA1 GLN 213 HB3 -0.04 0.08 0.15 -0.04 2.02 2.18 2d1fA1 GLN 213 HG2 -0.07 -0.03 0.08 -0.04 2.40 2.34 2d1fA1 GLN 213 HG3 -0.05 -0.07 0.02 -0.04 2.39 2.25 2d1fA1 GLN 213 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.83 2d1fA1 GLN 213 HE22 -0.04 -0.05 -0.03 -0.04 7.69 7.54 2d1fA1 LEU 214 H -0.04 0.19 -0.41 -0.55 8.37 7.57 2d1fA1 LEU 214 HA -0.08 0.08 0.67 -0.75 4.35 4.27 2d1fA1 LEU 214 HB2 -0.11 0.07 0.24 -0.04 1.64 1.80 2d1fA1 LEU 214 HB3 -0.19 -0.05 0.07 -0.04 1.64 1.43 2d1fA1 LEU 214 HG -0.10 -0.05 0.05 -0.04 1.64 1.49 2d1fA1 LEU 214 HD13 -0.05 0.00 -0.05 -0.04 0.93 0.79 2d1fA1 LEU 214 HD23 -0.09 0.02 -0.03 -0.04 0.89 0.75 2d1fA1 GLY 215 H -0.09 0.24 -0.62 -0.55 8.43 7.41 2d1fA1 GLY 215 HA2 -0.05 0.10 0.31 -0.51 4.01 3.86 2d1fA1 GLY 215 HA3 -0.06 0.01 0.49 -0.51 4.01 3.94 2d1fA1 LEU 216 H -0.06 0.59 0.05 -0.55 8.37 8.40 2d1fA1 LEU 216 HA -0.09 0.19 0.77 -0.75 4.35 4.46 2d1fA1 LEU 216 HB2 -0.43 0.01 0.00 -0.04 1.64 1.18 2d1fA1 LEU 216 HB3 -0.33 -0.05 -0.03 -0.04 1.64 1.18 2d1fA1 LEU 216 HG -0.27 0.10 -0.27 -0.04 1.64 1.16 2d1fA1 LEU 216 HD13 -0.88 -0.02 -0.05 -0.04 0.93 -0.06 2d1fA1 LEU 216 HD23 -0.18 0.00 -0.02 -0.04 0.89 0.66 2d1fA1 ILE 217 H 0.09 0.19 -0.04 -0.55 8.25 7.94 2d1fA1 ILE 217 HA 0.07 0.19 0.36 -0.75 4.18 4.04 2d1fA1 ILE 217 HB 0.08 0.03 0.14 -0.04 1.89 2.10 2d1fA1 ILE 217 HG12 0.24 -0.10 -0.32 -0.04 1.49 1.27 2d1fA1 ILE 217 HG13 0.19 -0.00 -0.23 -0.04 1.21 1.13 2d1fA1 ILE 217 HG23 0.15 0.02 -0.03 -0.04 0.93 1.02 2d1fA1 ILE 217 HD13 0.16 0.09 -0.01 -0.04 0.88 1.08 2d1fA1 ASP 218 H 0.05 -0.01 0.17 -0.55 8.40 8.07 2d1fA1 ASP 218 HA 0.15 0.23 0.90 -0.75 4.63 5.15 2d1fA1 ASP 218 HB2 0.03 -0.04 0.07 -0.04 2.71 2.73 2d1fA1 ASP 218 HB3 0.04 -0.00 0.01 -0.04 2.70 2.72 2d1fA1 LYS 219 H 0.01 -0.05 0.18 -0.55 8.42 8.01 2d1fA1 LYS 219 HA -0.06 0.14 0.74 -0.75 4.32 4.39 2d1fA1 LYS 219 HB2 -0.03 0.16 -0.06 -0.04 1.87 1.90 2d1fA1 LYS 219 HB3 -0.02 0.00 0.06 -0.04 1.79 1.79 2d1fA1 LYS 219 HG2 0.00 -0.05 0.10 -0.04 1.46 1.47 2d1fA1 LYS 219 HG3 0.00 -0.11 0.16 -0.04 1.46 1.48 2d1fA1 LYS 219 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.59 2d1fA1 LYS 219 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 2d1fA1 LYS 219 HE2 0.00 0.02 -0.24 -0.04 2.99 2.72 2d1fA1 LYS 219 HE3 -0.00 -0.10 -0.18 -0.04 2.99 2.67 2d1fA1 LEU 220 H -0.06 0.17 0.14 -0.55 8.37 8.07 2d1fA1 LEU 220 HA -0.03 0.11 0.80 -0.75 4.35 4.48 2d1fA1 LEU 220 HB2 0.12 0.02 0.07 -0.04 1.64 1.81 2d1fA1 LEU 220 HB3 0.38 0.07 0.03 -0.04 1.64 2.09 2d1fA1 LEU 220 HG -0.37 -0.01 -0.23 -0.04 1.64 0.98 2d1fA1 LEU 220 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 2d1fA1 LEU 220 HD23 -0.15 -0.01 -0.14 -0.04 0.89 0.54 2d1fA1 PRO 221 HA -0.05 0.37 0.55 -0.51 4.44 4.81 2d1fA1 PRO 221 HB2 -0.05 -0.19 -0.22 -0.04 2.28 1.78 2d1fA1 PRO 221 HB3 -0.18 0.21 -0.22 -0.04 2.02 1.79 2d1fA1 PRO 221 HG2 -0.31 -0.07 -0.06 -0.04 2.03 1.55 2d1fA1 PRO 221 HG3 -1.50 -0.02 -0.00 -0.04 2.03 0.47 2d1fA1 PRO 221 HD2 0.11 0.03 0.15 -0.04 3.68 3.92 2d1fA1 PRO 221 HD3 -0.34 0.12 0.15 -0.04 3.65 3.54 2d1fA1 ARG 222 H -0.01 0.55 0.38 -0.55 8.46 8.83 2d1fA1 ARG 222 HA -0.05 0.36 0.76 -0.75 4.34 4.66 2d1fA1 ARG 222 HB2 0.03 -0.11 0.21 -0.04 1.90 1.98 2d1fA1 ARG 222 HB3 0.30 -0.03 -0.07 -0.04 1.80 1.96 2d1fA1 ARG 222 HG2 -0.06 0.30 0.04 -0.04 1.67 1.91 2d1fA1 ARG 222 HG3 -0.11 0.02 0.06 -0.04 1.67 1.61 2d1fA1 ARG 222 HD2 -0.45 0.06 0.03 -0.04 3.22 2.83 2d1fA1 ARG 222 HD3 -0.28 -0.02 0.05 -0.04 3.22 2.93 2d1fA1 MET 223 H -0.17 0.22 0.03 -0.55 8.47 8.01 2d1fA1 MET 223 HA 0.02 0.21 0.68 -0.75 4.52 4.68 2d1fA1 MET 223 HB2 -0.30 -0.02 0.06 -0.04 2.15 1.86 2d1fA1 MET 223 HB3 -0.12 -0.08 -0.08 -0.04 2.03 1.71 2d1fA1 MET 223 HG2 -0.25 0.15 -0.08 -0.04 2.63 2.41 2d1fA1 MET 223 HG3 -0.14 -0.03 -0.06 -0.04 2.56 2.29 2d1fA1 MET 223 HE3 -0.06 -0.00 -0.09 -0.04 2.10 1.91 2d1fA1 LEU 224 H 0.00 0.78 0.37 -0.55 8.37 8.98 2d1fA1 LEU 224 HA -0.32 0.22 0.96 -0.75 4.35 4.46 2d1fA1 LEU 224 HB2 -0.13 0.07 -0.09 -0.04 1.64 1.45 2d1fA1 LEU 224 HB3 -0.03 -0.06 0.07 -0.04 1.64 1.58 2d1fA1 LEU 224 HG -0.14 -0.11 -0.41 -0.04 1.64 0.93 2d1fA1 LEU 224 HD13 -0.52 0.04 -0.19 -0.04 0.93 0.22 2d1fA1 LEU 224 HD23 -0.06 0.01 -0.26 -0.04 0.89 0.54 2d1fA1 GLY 225 H -0.24 0.70 0.32 -0.55 8.43 8.66 2d1fA1 GLY 225 HA2 -0.02 0.34 1.05 -0.51 4.01 4.87 2d1fA1 GLY 225 HA3 0.10 -0.08 0.28 -0.51 4.01 3.80 2d1fA1 THR 226 H -0.02 0.45 0.36 -0.55 8.28 8.52 2d1fA1 THR 226 HA -0.02 0.40 1.14 -0.75 4.39 5.15 2d1fA1 THR 226 HB -0.03 -0.18 -0.16 -0.04 4.32 3.91 2d1fA1 THR 226 HG23 -0.04 0.04 -0.17 -0.04 1.22 1.02 2d1fA1 GLN 227 H -0.03 0.79 0.45 -0.55 8.47 9.14 2d1fA1 GLN 227 HA -0.06 0.09 0.99 -0.75 4.36 4.62 2d1fA1 GLN 227 HB2 -0.08 -0.05 0.08 -0.04 2.15 2.07 2d1fA1 GLN 227 HB3 -0.09 0.32 0.27 -0.04 2.02 2.48 2d1fA1 GLN 227 HG2 -0.10 0.13 0.05 -0.04 2.40 2.44 2d1fA1 GLN 227 HG3 -0.12 -0.02 -0.14 -0.04 2.39 2.07 2d1fA1 GLN 227 HE21 -0.27 -0.03 0.06 -0.04 6.97 6.69 2d1fA1 GLN 227 HE22 -0.16 0.38 0.26 -0.04 7.69 8.12 2d1fA1 ALA 228 H -0.05 0.16 0.18 -0.55 8.40 8.14 2d1fA1 ALA 228 HA -0.04 0.27 0.76 -0.75 4.34 4.58 2d1fA1 ALA 228 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.41 2d1fA1 ALA 229 H -0.03 0.59 0.28 -0.55 8.40 8.70 2d1fA1 ALA 229 HA -0.03 0.11 0.32 -0.75 4.34 3.98 2d1fA1 ALA 229 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.31 2d1fA1 GLY 230 H -0.03 -0.02 -0.27 -0.55 8.43 7.57 2d1fA1 GLY 230 HA2 -0.02 0.17 0.61 -0.51 4.01 4.27 2d1fA1 GLY 230 HA3 -0.02 0.23 0.41 -0.51 4.01 4.13 2d1fA1 ALA 231 H -0.05 0.35 -0.51 -0.55 8.40 7.65 2d1fA1 ALA 231 HA -0.05 0.11 0.43 -0.75 4.34 4.07 2d1fA1 ALA 231 HB3 -0.07 -0.04 0.05 -0.04 1.41 1.31 2d1fA1 ALA 232 H -0.06 0.18 -0.14 -0.55 8.40 7.84 2d1fA1 ALA 232 HA -0.11 0.17 0.91 -0.75 4.34 4.55 2d1fA1 ALA 232 HB3 -0.05 0.07 -0.01 -0.04 1.41 1.38 2d1fA1 PRO 233 HA -0.03 0.20 0.30 -0.51 4.44 4.40 2d1fA1 PRO 233 HB2 -0.27 0.02 -0.17 -0.04 2.28 1.81 2d1fA1 PRO 233 HB3 -0.09 0.02 0.13 -0.04 2.02 2.04 2d1fA1 PRO 233 HG2 -0.47 -0.03 -0.09 -0.04 2.03 1.40 2d1fA1 PRO 233 HG3 -0.31 0.01 -0.20 -0.04 2.03 1.49 2d1fA1 PRO 233 HD2 -0.20 0.23 -0.04 -0.04 3.68 3.63 2d1fA1 PRO 233 HD3 -0.14 0.02 -0.18 -0.04 3.65 3.31 2d1fA1 LEU 234 H -0.30 0.09 -0.33 -0.55 8.37 7.28 2d1fA1 LEU 234 HA -0.19 0.19 0.56 -0.75 4.35 4.16 2d1fA1 LEU 234 HB2 -0.67 -0.04 -0.05 -0.04 1.64 0.84 2d1fA1 LEU 234 HB3 -1.31 0.06 -0.06 -0.04 1.64 0.29 2d1fA1 LEU 234 HG -0.74 -0.04 -0.19 -0.04 1.64 0.63 2d1fA1 LEU 234 HD13 -0.65 -0.01 -0.15 -0.04 0.93 0.09 2d1fA1 LEU 234 HD23 -0.38 0.02 -0.07 -0.04 0.89 0.42 2d1fA1 VAL 235 H -0.13 0.09 -0.32 -0.55 8.24 7.34 2d1fA1 VAL 235 HA 0.02 0.15 0.52 -0.75 4.13 4.07 2d1fA1 VAL 235 HB -0.04 0.10 0.11 -0.04 2.12 2.25 2d1fA1 VAL 235 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 2d1fA1 VAL 235 HG23 -0.04 -0.05 -0.28 -0.04 0.95 0.54 2d1fA1 LEU 236 H -0.02 0.39 0.01 -0.55 8.37 8.20 2d1fA1 LEU 236 HA 0.01 0.11 0.27 -0.75 4.35 3.99 2d1fA1 LEU 236 HB2 0.02 0.01 -0.03 -0.04 1.64 1.60 2d1fA1 LEU 236 HB3 0.01 0.01 0.09 -0.04 1.64 1.71 2d1fA1 LEU 236 HG -0.02 0.19 0.04 -0.04 1.64 1.82 2d1fA1 LEU 236 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 2d1fA1 LEU 236 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2d1fA1 GLY 237 H 0.05 0.15 -0.54 -0.55 8.43 7.55 2d1fA1 GLY 237 HA2 0.12 0.01 0.19 -0.51 4.01 3.83 2d1fA1 GLY 237 HA3 0.07 0.08 0.33 -0.51 4.01 3.98 2d1fA1 GLU 238 H 0.11 0.10 -0.23 -0.55 8.60 8.04 2d1fA1 GLU 238 HA 0.14 0.15 0.77 -0.75 4.29 4.60 2d1fA1 GLU 238 HB2 0.07 0.04 0.03 -0.04 2.09 2.19 2d1fA1 GLU 238 HB3 0.05 0.05 -0.10 -0.04 1.99 1.95 2d1fA1 GLU 238 HG2 0.06 -0.04 -0.22 -0.04 2.34 2.09 2d1fA1 GLU 238 HG3 0.05 0.01 -0.14 -0.04 2.34 2.22 2d1fA1 PRO 239 HA 0.32 0.12 0.60 -0.51 4.44 4.97 2d1fA1 PRO 239 HB2 0.14 -0.03 -0.07 -0.04 2.28 2.28 2d1fA1 PRO 239 HB3 0.32 0.02 0.10 -0.04 2.02 2.42 2d1fA1 PRO 239 HG2 0.07 0.02 0.06 -0.04 2.03 2.14 2d1fA1 PRO 239 HG3 0.24 0.02 0.07 -0.04 2.03 2.32 2d1fA1 PRO 239 HD2 0.08 0.10 0.20 -0.04 3.68 4.01 2d1fA1 PRO 239 HD3 0.06 0.17 0.17 -0.04 3.65 4.02 2d1fA1 VAL 240 H 0.03 0.77 0.38 -0.55 8.24 8.87 2d1fA1 VAL 240 HA 0.03 0.15 0.84 -0.75 4.13 4.39 2d1fA1 VAL 240 HB -0.04 -0.06 0.19 -0.04 2.12 2.17 2d1fA1 VAL 240 HG13 -0.01 -0.01 -0.27 -0.04 0.97 0.65 2d1fA1 VAL 240 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.76 2d1fA1 SER 241 H 0.03 0.18 0.10 -0.55 8.46 8.23 2d1fA1 SER 241 HA -0.09 0.07 0.36 -0.75 4.49 4.08 2d1fA1 SER 241 HB2 0.22 -0.00 0.05 -0.04 3.95 4.18 2d1fA1 SER 241 HB3 0.02 0.00 0.04 -0.04 3.93 3.96 2d1fA1 HIS 242 H 0.08 0.09 -0.16 -0.55 8.41 7.88 2d1fA1 HIS 242 HA -0.01 0.21 0.89 -0.75 4.63 4.96 2d1fA1 HIS 242 HB2 -0.01 -0.04 0.11 -0.04 3.26 3.28 2d1fA1 HIS 242 HB3 -0.01 0.03 0.06 -0.04 3.20 3.24 2d1fA1 HIS 242 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.93 2d1fA1 HIS 242 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 2d1fA1 PRO 243 HA -0.02 0.26 0.44 -0.51 4.44 4.61 2d1fA1 PRO 243 HB2 -0.06 -0.07 -0.30 -0.04 2.28 1.81 2d1fA1 PRO 243 HB3 -0.06 -0.00 -0.25 -0.04 2.02 1.67 2d1fA1 PRO 243 HG2 -0.08 0.05 -0.00 -0.04 2.03 1.96 2d1fA1 PRO 243 HG3 -0.08 -0.16 -0.03 -0.04 2.03 1.73 2d1fA1 PRO 243 HD2 -0.09 0.16 0.12 -0.04 3.68 3.83 2d1fA1 PRO 243 HD3 -0.07 0.26 -0.22 -0.04 3.65 3.58 2d1fA1 GLU 244 H -0.03 0.26 -0.21 -0.55 8.60 8.08 2d1fA1 GLU 244 HA -0.02 0.12 0.78 -0.75 4.29 4.41 2d1fA1 GLU 244 HB2 0.01 0.27 -0.16 -0.04 2.09 2.16 2d1fA1 GLU 244 HB3 -0.01 -0.09 0.21 -0.04 1.99 2.06 2d1fA1 GLU 244 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2d1fA1 GLU 244 HG3 -0.02 -0.10 -0.09 -0.04 2.34 2.09 2d1fA1 THR 245 H -0.04 0.37 0.05 -0.55 8.28 8.12 2d1fA1 THR 245 HA -0.04 0.06 0.40 -0.75 4.39 4.06 2d1fA1 THR 245 HB -0.04 0.09 -0.04 -0.04 4.32 4.29 2d1fA1 THR 245 HG23 -0.05 0.03 -0.32 -0.04 1.22 0.83 2d1fA1 ILE 246 H -0.05 0.13 0.10 -0.55 8.25 7.89 2d1fA1 ILE 246 HA -0.05 0.20 0.58 -0.75 4.18 4.15 2d1fA1 ILE 246 HB -0.08 0.05 0.08 -0.04 1.89 1.89 2d1fA1 ILE 246 HG12 -0.06 0.09 0.03 -0.04 1.49 1.50 2d1fA1 ILE 246 HG13 -0.07 -0.19 0.12 -0.04 1.21 1.02 2d1fA1 ILE 246 HG23 -0.04 0.03 0.01 -0.04 0.93 0.89 2d1fA1 ILE 246 HD13 -0.16 0.02 -0.19 -0.04 0.88 0.51 2d1fA1 ALA 247 H -0.07 0.05 -0.21 -0.55 8.40 7.62 2d1fA1 ALA 247 HA -0.09 0.02 0.51 -0.75 4.34 4.03 2d1fA1 ALA 247 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.28 2d1fA1 THR 248 H -0.06 0.32 0.21 -0.55 8.28 8.20 2d1fA1 THR 248 HA -0.06 0.20 0.11 -0.75 4.39 3.88 2d1fA1 THR 248 HB -0.05 -0.08 0.09 -0.04 4.32 4.25 2d1fA1 THR 248 HG23 -0.06 0.01 -0.00 -0.04 1.22 1.13 2d1fA1 ALA 249 H -0.04 0.01 -0.24 -0.55 8.40 7.58 2d1fA1 ALA 249 HA -0.03 0.09 0.27 -0.75 4.34 3.92 2d1fA1 ALA 249 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 2d1fA1 ILE 250 H -0.04 0.29 -0.44 -0.55 8.25 7.51 2d1fA1 ILE 250 HA -0.04 0.10 0.86 -0.75 4.18 4.35 2d1fA1 ILE 250 HB -0.05 0.24 0.19 -0.04 1.89 2.23 2d1fA1 ILE 250 HG12 -0.04 -0.15 -0.03 -0.04 1.49 1.24 2d1fA1 ILE 250 HG13 -0.05 0.07 -0.03 -0.04 1.21 1.15 2d1fA1 ILE 250 HG23 -0.01 -0.07 -0.31 -0.04 0.93 0.51 2d1fA1 ILE 250 HD13 -0.04 -0.00 0.05 -0.04 0.88 0.85 2d1fA1 ARG 251 H -0.06 0.43 -0.33 -0.55 8.46 7.95 2d1fA1 ARG 251 HA -0.07 0.03 0.47 -0.75 4.34 4.01 2d1fA1 ARG 251 HB2 -0.07 -0.02 0.03 -0.04 1.90 1.81 2d1fA1 ARG 251 HB3 -0.09 0.07 0.22 -0.04 1.80 1.97 2d1fA1 ARG 251 HG2 -0.08 0.03 -0.10 -0.04 1.67 1.48 2d1fA1 ARG 251 HG3 -0.06 -0.15 -0.19 -0.04 1.67 1.24 2d1fA1 ARG 251 HD2 -0.07 -0.01 0.03 -0.04 3.22 3.13 2d1fA1 ARG 251 HD3 -0.10 -0.03 0.06 -0.04 3.22 3.10 2d1fA1 ILE 252 H -0.09 0.64 -0.09 -0.55 8.25 8.17 2d1fA1 ILE 252 HA -0.08 0.14 0.88 -0.75 4.18 4.37 2d1fA1 ILE 252 HB -0.12 0.20 -0.03 -0.04 1.89 1.90 2d1fA1 ILE 252 HG12 -0.06 -0.10 -0.54 -0.04 1.49 0.75 2d1fA1 ILE 252 HG13 -0.05 -0.23 -0.30 -0.04 1.21 0.59 2d1fA1 ILE 252 HG23 -0.06 -0.11 -0.25 -0.04 0.93 0.47 2d1fA1 ILE 252 HD13 -0.04 0.10 -0.23 -0.04 0.88 0.67 2d1fA1 GLY 253 H -0.06 0.20 0.10 -0.55 8.43 8.13 2d1fA1 GLY 253 HA2 -0.09 0.07 0.68 -0.51 4.01 4.16 2d1fA1 GLY 253 HA3 -0.05 0.35 0.40 -0.51 4.01 4.19 2d1fA1 SER 254 H -0.11 -0.00 -0.36 -0.55 8.46 7.45 2d1fA1 SER 254 HA -0.18 0.20 0.70 -0.75 4.49 4.46 2d1fA1 SER 254 HB2 0.06 -0.06 -0.22 -0.04 3.95 3.70 2d1fA1 SER 254 HB3 0.10 -0.04 0.10 -0.04 3.93 4.05 2d1fA1 PRO 255 HA -0.16 -0.09 0.45 -0.51 4.44 4.13 2d1fA1 PRO 255 HB2 -0.52 -0.02 -0.21 -0.04 2.28 1.49 2d1fA1 PRO 255 HB3 -0.31 -0.05 -0.22 -0.04 2.02 1.41 2d1fA1 PRO 255 HG2 -1.02 0.04 -0.13 -0.04 2.03 0.88 2d1fA1 PRO 255 HG3 -0.51 0.20 -0.05 -0.04 2.03 1.63 2d1fA1 PRO 255 HD2 -2.41 0.14 0.01 -0.04 3.68 1.38 2d1fA1 PRO 255 HD3 -0.87 0.16 -0.15 -0.04 3.65 2.75 2d1fA1 ALA 256 H -0.01 -0.01 0.27 -0.55 8.40 8.10 2d1fA1 ALA 256 HA 0.09 0.16 0.52 -0.75 4.34 4.36 2d1fA1 ALA 256 HB3 0.04 -0.02 0.13 -0.04 1.41 1.51 2d1fA1 SER 257 H 0.02 0.46 -0.12 -0.55 8.46 8.28 2d1fA1 SER 257 HA 0.10 0.18 0.61 -0.75 4.49 4.62 2d1fA1 SER 257 HB2 0.05 0.01 -0.16 -0.04 3.95 3.81 2d1fA1 SER 257 HB3 0.08 -0.02 0.02 -0.04 3.93 3.97 2d1fA1 TRP 258 H 0.29 0.42 -0.43 -0.55 7.97 7.71 2d1fA1 TRP 258 HA -0.03 0.04 0.24 -0.75 4.62 4.12 2d1fA1 TRP 258 HB2 -0.01 0.26 0.02 -0.04 3.23 3.45 2d1fA1 TRP 258 HB3 -0.00 -0.06 0.06 -0.04 3.23 3.19 2d1fA1 TRP 258 HD1 -0.04 -0.07 -0.18 -0.04 7.22 6.89 2d1fA1 TRP 258 HE1 -0.07 0.08 -0.15 -0.04 10.20 10.01 2d1fA1 TRP 258 HE3 -0.02 0.13 -0.07 -0.04 7.59 7.60 2d1fA1 TRP 258 HZ2 -0.05 0.10 -0.37 -0.04 7.44 7.07 2d1fA1 TRP 258 HZ3 -0.02 -0.04 -0.00 -0.04 7.13 7.03 2d1fA1 TRP 258 HH2 -0.03 -0.02 -0.04 -0.04 7.19 7.06 2d1fA1 THR 259 H 0.24 0.17 -0.02 -0.55 8.28 8.13 2d1fA1 THR 259 HA 0.14 0.11 0.36 -0.75 4.39 4.25 2d1fA1 THR 259 HB 0.10 -0.06 0.04 -0.04 4.32 4.36 2d1fA1 THR 259 HG23 0.07 0.03 -0.14 -0.04 1.22 1.14 2d1fA1 SER 260 H 0.14 0.06 -0.38 -0.55 8.46 7.73 2d1fA1 SER 260 HA 0.13 0.12 0.33 -0.75 4.49 4.31 2d1fA1 SER 260 HB2 0.11 -0.01 -0.04 -0.04 3.95 3.97 2d1fA1 SER 260 HB3 0.12 0.01 -0.09 -0.04 3.93 3.94 2d1fA1 ALA 261 H 0.14 0.41 -0.29 -0.55 8.40 8.12 2d1fA1 ALA 261 HA 0.16 0.00 0.43 -0.75 4.34 4.18 2d1fA1 ALA 261 HB3 0.10 0.03 0.07 -0.04 1.41 1.57 2d1fA1 VAL 262 H 0.22 0.45 -0.06 -0.55 8.24 8.30 2d1fA1 VAL 262 HA 0.34 0.04 0.34 -0.75 4.13 4.10 2d1fA1 VAL 262 HB 0.16 0.08 0.04 -0.04 2.12 2.36 2d1fA1 VAL 262 HG13 0.15 0.01 -0.03 -0.04 0.97 1.06 2d1fA1 VAL 262 HG23 0.29 0.09 0.00 -0.04 0.95 1.29 2d1fA1 GLU 263 H 0.13 0.43 -0.23 -0.55 8.60 8.39 2d1fA1 GLU 263 HA 0.08 0.05 0.40 -0.75 4.29 4.06 2d1fA1 GLU 263 HB2 0.14 0.02 0.11 -0.04 2.09 2.32 2d1fA1 GLU 263 HB3 0.15 0.01 -0.03 -0.04 1.99 2.08 2d1fA1 GLU 263 HG2 0.09 -0.01 0.00 -0.04 2.34 2.39 2d1fA1 GLU 263 HG3 0.10 0.16 0.05 -0.04 2.34 2.62 2d1fA1 ALA 264 H 0.06 0.47 -0.24 -0.55 8.40 8.14 2d1fA1 ALA 264 HA -0.64 0.04 0.42 -0.75 4.34 3.40 2d1fA1 ALA 264 HB3 -0.10 0.02 0.06 -0.04 1.41 1.36 2d1fA1 GLN 265 H -0.12 0.59 -0.12 -0.55 8.47 8.27 2d1fA1 GLN 265 HA -0.40 -0.04 0.35 -0.75 4.36 3.52 2d1fA1 GLN 265 HB2 -0.65 -0.06 -0.03 -0.04 2.15 1.37 2d1fA1 GLN 265 HB3 -0.07 0.09 0.08 -0.04 2.02 2.08 2d1fA1 GLN 265 HG2 -0.47 -0.03 -0.54 -0.04 2.40 1.32 2d1fA1 GLN 265 HG3 -0.76 -0.12 -0.25 -0.04 2.39 1.22 2d1fA1 GLN 265 HE21 -0.03 -0.07 -0.11 -0.04 6.97 6.71 2d1fA1 GLN 265 HE22 -0.12 0.88 -0.07 -0.04 7.69 8.34 2d1fA1 GLN 266 H -0.06 0.66 -0.12 -0.55 8.47 8.40 2d1fA1 GLN 266 HA -0.04 0.05 0.42 -0.75 4.36 4.04 2d1fA1 GLN 266 HB2 0.02 0.04 0.16 -0.04 2.15 2.33 2d1fA1 GLN 266 HB3 0.02 -0.04 0.00 -0.04 2.02 1.96 2d1fA1 GLN 266 HG2 0.04 0.02 0.03 -0.04 2.40 2.45 2d1fA1 GLN 266 HG3 0.04 -0.08 -0.03 -0.04 2.39 2.29 2d1fA1 GLN 266 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 2d1fA1 GLN 266 HE22 0.03 -0.02 -0.06 -0.04 7.69 7.60 2d1fA1 GLN 267 H -0.11 0.67 -0.06 -0.55 8.47 8.43 2d1fA1 GLN 267 HA 0.07 0.05 0.48 -0.75 4.36 4.20 2d1fA1 GLN 267 HB2 0.19 0.02 0.13 -0.04 2.15 2.45 2d1fA1 GLN 267 HB3 0.47 -0.03 0.02 -0.04 2.02 2.44 2d1fA1 GLN 267 HG2 0.18 -0.03 0.01 -0.04 2.40 2.52 2d1fA1 GLN 267 HG3 0.13 0.01 0.05 -0.04 2.39 2.55 2d1fA1 GLN 267 HE21 0.18 -0.05 -0.05 -0.04 6.97 7.01 2d1fA1 GLN 267 HE22 0.15 -0.02 -0.03 -0.04 7.69 7.75 2d1fA1 SER 268 H -0.61 0.60 -0.01 -0.55 8.46 7.90 2d1fA1 SER 268 HA -0.30 0.13 0.54 -0.75 4.49 4.11 2d1fA1 SER 268 HB2 -0.56 0.15 0.29 -0.04 3.95 3.78 2d1fA1 SER 268 HB3 -2.39 -0.07 0.13 -0.04 3.93 1.57 2d1fA1 LYS 269 H -0.13 0.23 -0.65 -0.55 8.42 7.32 2d1fA1 LYS 269 HA -0.02 0.05 0.32 -0.75 4.32 3.91 2d1fA1 LYS 269 HB2 -0.04 0.12 0.30 -0.04 1.87 2.20 2d1fA1 LYS 269 HB3 -0.01 -0.08 0.22 -0.04 1.79 1.88 2d1fA1 LYS 269 HG2 -0.02 0.07 -0.28 -0.04 1.46 1.19 2d1fA1 LYS 269 HG3 -0.02 -0.02 -0.09 -0.04 1.46 1.29 2d1fA1 LYS 269 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 2d1fA1 LYS 269 HD3 -0.00 0.03 0.05 -0.04 1.68 1.72 2d1fA1 LYS 269 HE2 0.02 0.05 0.02 -0.04 2.99 3.03 2d1fA1 LYS 269 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.93 2d1fA1 GLY 270 H -0.19 0.23 -0.11 -0.55 8.43 7.82 2d1fA1 GLY 270 HA2 0.21 0.05 0.40 -0.51 4.01 4.16 2d1fA1 GLY 270 HA3 -0.19 0.02 0.35 -0.51 4.01 3.68 2d1fA1 ARG 271 H -0.41 0.40 0.24 -0.55 8.46 8.14 2d1fA1 ARG 271 HA -0.34 0.16 0.82 -0.75 4.34 4.22 2d1fA1 ARG 271 HB2 -0.98 0.13 -0.22 -0.04 1.90 0.78 2d1fA1 ARG 271 HB3 -1.27 -0.10 -0.04 -0.04 1.80 0.34 2d1fA1 ARG 271 HG2 -0.50 -0.04 -0.34 -0.04 1.67 0.75 2d1fA1 ARG 271 HG3 -0.39 0.03 0.05 -0.04 1.67 1.32 2d1fA1 ARG 271 HD2 -1.24 0.07 -0.07 -0.04 3.22 1.94 2d1fA1 ARG 271 HD3 -1.73 -0.06 -0.13 -0.04 3.22 1.27 2d1fA1 PHE 272 H -0.17 0.24 0.15 -0.55 8.34 8.01 2d1fA1 PHE 272 HA -0.17 0.24 0.93 -0.75 4.62 4.87 2d1fA1 PHE 272 HB2 -0.09 0.12 0.01 -0.04 3.15 3.16 2d1fA1 PHE 272 HB3 -0.10 -0.12 -0.17 -0.04 3.06 2.62 2d1fA1 PHE 272 HD2 -0.08 0.10 -0.00 -0.04 7.28 7.26 2d1fA1 PHE 272 HE2 -0.05 -0.06 -0.15 -0.04 7.38 7.07 2d1fA1 PHE 272 HZ -0.05 -0.05 -0.29 -0.04 7.32 6.89 2d1fA1 LEU 273 H 0.04 0.47 0.29 -0.55 8.37 8.62 2d1fA1 LEU 273 HA -0.07 0.15 0.86 -0.75 4.35 4.54 2d1fA1 LEU 273 HB2 -0.22 0.09 -0.40 -0.04 1.64 1.07 2d1fA1 LEU 273 HB3 -0.13 -0.03 -0.12 -0.04 1.64 1.31 2d1fA1 LEU 273 HG -0.07 -0.01 -0.26 -0.04 1.64 1.26 2d1fA1 LEU 273 HD13 -0.10 -0.01 0.00 -0.04 0.93 0.79 2d1fA1 LEU 273 HD23 -0.14 -0.03 -0.12 -0.04 0.89 0.55 2d1fA1 ALA 274 H -0.04 0.23 0.17 -0.55 8.40 8.21 2d1fA1 ALA 274 HA -0.04 0.37 1.01 -0.75 4.34 4.93 2d1fA1 ALA 274 HB3 -0.03 -0.02 -0.02 -0.04 1.41 1.29 2d1fA1 ALA 275 H -0.03 0.63 0.34 -0.55 8.40 8.80 2d1fA1 ALA 275 HA -0.02 0.21 0.79 -0.75 4.34 4.56 2d1fA1 ALA 275 HB3 -0.02 -0.00 -0.06 -0.04 1.41 1.29 2d1fA1 SER 276 H -0.01 0.23 0.14 -0.55 8.46 8.27 2d1fA1 SER 276 HA -0.02 0.07 0.72 -0.75 4.49 4.50 2d1fA1 SER 276 HB2 -0.01 -0.03 0.18 -0.04 3.95 4.05 2d1fA1 SER 276 HB3 -0.01 0.19 0.13 -0.04 3.93 4.20 2d1fA1 ASP 277 H -0.01 0.24 0.21 -0.55 8.40 8.29 2d1fA1 ASP 277 HA -0.02 0.03 0.48 -0.75 4.63 4.37 2d1fA1 ASP 277 HB2 -0.01 0.08 0.20 -0.04 2.71 2.93 2d1fA1 ASP 277 HB3 -0.02 0.11 0.04 -0.04 2.70 2.79 2d1fA1 GLU 278 H 0.00 0.12 -0.06 -0.55 8.60 8.12 2d1fA1 GLU 278 HA 0.03 0.13 0.37 -0.75 4.29 4.06 2d1fA1 GLU 278 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 2d1fA1 GLU 278 HB3 0.02 0.13 -0.02 -0.04 1.99 2.08 2d1fA1 GLU 278 HG2 0.01 0.10 0.03 -0.04 2.34 2.44 2d1fA1 GLU 278 HG3 0.01 0.08 0.04 -0.04 2.34 2.43 2d1fA1 GLU 279 H 0.01 0.01 -0.36 -0.55 8.60 7.71 2d1fA1 GLU 279 HA 0.03 0.15 0.38 -0.75 4.29 4.09 2d1fA1 GLU 279 HB2 0.00 -0.08 0.13 -0.04 2.09 2.11 2d1fA1 GLU 279 HB3 0.01 0.10 -0.00 -0.04 1.99 2.05 2d1fA1 GLU 279 HG2 0.01 0.12 0.03 -0.04 2.34 2.45 2d1fA1 GLU 279 HG3 0.01 -0.08 0.02 -0.04 2.34 2.24 2d1fA1 ILE 280 H 0.00 0.55 -0.10 -0.55 8.25 8.15 2d1fA1 ILE 280 HA 0.02 0.03 0.41 -0.75 4.18 3.89 2d1fA1 ILE 280 HB -0.02 0.07 0.16 -0.04 1.89 2.06 2d1fA1 ILE 280 HG12 -0.02 -0.04 -0.02 -0.04 1.49 1.37 2d1fA1 ILE 280 HG13 -0.01 0.26 -0.10 -0.04 1.21 1.31 2d1fA1 ILE 280 HG23 -0.04 -0.05 -0.15 -0.04 0.93 0.65 2d1fA1 ILE 280 HD13 -0.03 -0.05 -0.08 -0.04 0.88 0.67 2d1fA1 LEU 281 H 0.02 0.78 -0.04 -0.55 8.37 8.59 2d1fA1 LEU 281 HA 0.06 -0.03 0.44 -0.75 4.35 4.07 2d1fA1 LEU 281 HB2 0.05 0.08 0.14 -0.04 1.64 1.87 2d1fA1 LEU 281 HB3 0.16 0.09 -0.05 -0.04 1.64 1.80 2d1fA1 LEU 281 HG 0.13 0.13 0.01 -0.04 1.64 1.86 2d1fA1 LEU 281 HD13 -0.18 -0.04 -0.02 -0.04 0.93 0.65 2d1fA1 LEU 281 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 2d1fA1 ALA 282 H 0.09 0.51 -0.17 -0.55 8.40 8.29 2d1fA1 ALA 282 HA 0.17 0.08 0.49 -0.75 4.34 4.33 2d1fA1 ALA 282 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 2d1fA1 ALA 283 H 0.08 0.47 -0.15 -0.55 8.40 8.25 2d1fA1 ALA 283 HA 0.06 0.04 0.41 -0.75 4.34 4.10 2d1fA1 ALA 283 HB3 0.05 0.00 0.07 -0.04 1.41 1.49 2d1fA1 TYR 284 H 0.17 0.66 -0.07 -0.55 8.29 8.49 2d1fA1 TYR 284 HA -0.03 -0.09 0.36 -0.75 4.56 4.04 2d1fA1 TYR 284 HB2 -0.06 -0.08 0.09 -0.04 3.06 2.96 2d1fA1 TYR 284 HB3 -0.15 0.30 0.19 -0.04 2.98 3.27 2d1fA1 TYR 284 HD2 -0.34 0.01 -0.10 -0.04 7.15 6.68 2d1fA1 TYR 284 HE2 -0.09 0.13 -0.02 -0.04 6.85 6.83 2d1fA1 HIS 285 H 0.12 0.47 -0.25 -0.55 8.41 8.20 2d1fA1 HIS 285 HA -0.12 0.04 0.57 -0.75 4.63 4.36 2d1fA1 HIS 285 HB2 0.04 0.10 0.14 -0.04 3.26 3.50 2d1fA1 HIS 285 HB3 -0.01 -0.02 0.03 -0.04 3.20 3.17 2d1fA1 HIS 285 HD2 -0.03 -0.02 0.04 -0.04 6.97 6.92 2d1fA1 HIS 285 HE1 0.16 -0.08 0.01 -0.04 7.75 7.80 2d1fA1 LEU 286 H 0.09 0.44 -0.11 -0.55 8.37 8.25 2d1fA1 LEU 286 HA 0.04 0.04 0.32 -0.75 4.35 4.00 2d1fA1 LEU 286 HB2 0.06 0.13 0.26 -0.04 1.64 2.04 2d1fA1 LEU 286 HB3 0.03 -0.07 0.05 -0.04 1.64 1.61 2d1fA1 LEU 286 HG 0.04 0.03 -0.02 -0.04 1.64 1.65 2d1fA1 LEU 286 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2d1fA1 LEU 286 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2d1fA1 VAL 287 H 0.02 0.55 0.02 -0.55 8.24 8.29 2d1fA1 VAL 287 HA 0.01 -0.03 0.35 -0.75 4.13 3.71 2d1fA1 VAL 287 HB 0.02 0.01 0.01 -0.04 2.12 2.11 2d1fA1 VAL 287 HG13 0.02 -0.01 0.01 -0.04 0.97 0.94 2d1fA1 VAL 287 HG23 0.01 0.06 0.07 -0.04 0.95 1.05 2d1fA1 ALA 288 H -0.02 0.29 -0.19 -0.55 8.40 7.92 2d1fA1 ALA 288 HA 0.01 -0.02 0.23 -0.75 4.34 3.80 2d1fA1 ALA 288 HB3 -0.06 0.02 0.08 -0.04 1.41 1.40 2d1fA1 ARG 289 H 0.00 0.65 -0.08 -0.55 8.46 8.47 2d1fA1 ARG 289 HA -0.02 0.05 0.42 -0.75 4.34 4.04 2d1fA1 ARG 289 HB2 0.02 0.17 0.14 -0.04 1.90 2.20 2d1fA1 ARG 289 HB3 0.00 -0.05 0.03 -0.04 1.80 1.74 2d1fA1 ARG 289 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.66 2d1fA1 ARG 289 HG3 0.01 -0.04 0.02 -0.04 1.67 1.61 2d1fA1 ARG 289 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 2d1fA1 ARG 289 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2d1fA1 VAL 290 H 0.00 0.18 -0.24 -0.55 8.24 7.63 2d1fA1 VAL 290 HA -0.00 0.22 0.84 -0.75 4.13 4.43 2d1fA1 VAL 290 HB 0.01 0.20 0.01 -0.04 2.12 2.30 2d1fA1 VAL 290 HG13 0.00 -0.05 -0.21 -0.04 0.97 0.67 2d1fA1 VAL 290 HG23 0.00 0.00 -0.11 -0.04 0.95 0.81 2d1fA1 GLU 291 H 0.00 0.51 0.21 -0.55 8.60 8.78 2d1fA1 GLU 291 HA 0.00 0.17 0.99 -0.75 4.29 4.69 2d1fA1 GLU 291 HB2 0.01 0.12 0.20 -0.04 2.09 2.38 2d1fA1 GLU 291 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 2d1fA1 GLU 291 HG2 0.00 -0.01 -0.10 -0.04 2.34 2.19 2d1fA1 GLU 291 HG3 0.00 -0.03 0.00 -0.04 2.34 2.27 2d1fA1 GLY 292 H 0.00 0.23 -0.02 -0.55 8.43 8.09 2d1fA1 GLY 292 HA2 -0.00 0.15 0.32 -0.51 4.01 3.96 2d1fA1 GLY 292 HA3 0.01 0.08 0.52 -0.51 4.01 4.10 2d1fA1 VAL 293 H 0.02 0.18 -0.34 -0.55 8.24 7.56 2d1fA1 VAL 293 HA 0.06 0.26 1.16 -0.75 4.13 4.85 2d1fA1 VAL 293 HB 0.04 0.06 -0.05 -0.04 2.12 2.13 2d1fA1 VAL 293 HG13 0.02 0.04 -0.19 -0.04 0.97 0.80 2d1fA1 VAL 293 HG23 0.04 -0.04 -0.25 -0.04 0.95 0.66 2d1fA1 PHE 294 H 0.17 0.23 0.11 -0.55 8.34 8.29 2d1fA1 PHE 294 HA -0.08 0.16 0.69 -0.75 4.62 4.64 2d1fA1 PHE 294 HB2 -0.04 0.14 0.02 -0.04 3.15 3.23 2d1fA1 PHE 294 HB3 -0.01 -0.06 0.16 -0.04 3.06 3.11 2d1fA1 PHE 294 HD2 -0.09 0.02 -0.00 -0.04 7.28 7.16 2d1fA1 PHE 294 HE2 -0.13 0.05 -0.18 -0.04 7.38 7.08 2d1fA1 PHE 294 HZ 0.05 0.04 -0.12 -0.04 7.32 7.26 2d1fA1 VAL 295 H 0.00 0.38 0.25 -0.55 8.24 8.33 2d1fA1 VAL 295 HA -0.10 0.12 0.72 -0.75 4.13 4.11 2d1fA1 VAL 295 HB 0.02 0.15 0.01 -0.04 2.12 2.26 2d1fA1 VAL 295 HG13 0.05 -0.03 -0.21 -0.04 0.97 0.75 2d1fA1 VAL 295 HG23 0.01 -0.00 -0.23 -0.04 0.95 0.69 2d1fA1 GLU 296 H -0.08 0.43 0.06 -0.55 8.60 8.45 2d1fA1 GLU 296 HA -0.05 0.23 0.52 -0.75 4.29 4.24 2d1fA1 GLU 296 HB2 -0.06 0.18 -0.21 -0.04 2.09 1.97 2d1fA1 GLU 296 HB3 -0.02 -0.35 -0.07 -0.04 1.99 1.51 2d1fA1 GLU 296 HG2 -0.06 0.09 0.08 -0.04 2.34 2.41 2d1fA1 GLU 296 HG3 -0.07 0.24 -0.05 -0.04 2.34 2.42 2d1fA1 PRO 297 HA -0.10 0.20 0.38 -0.51 4.44 4.40 2d1fA1 PRO 297 HB2 -0.14 -0.17 0.06 -0.04 2.28 1.98 2d1fA1 PRO 297 HB3 -0.27 0.08 -0.02 -0.04 2.02 1.77 2d1fA1 PRO 297 HG2 -0.24 0.08 0.08 -0.04 2.03 1.91 2d1fA1 PRO 297 HG3 -0.69 0.20 0.07 -0.04 2.03 1.57 2d1fA1 PRO 297 HD2 -0.10 -0.00 0.22 -0.04 3.68 3.76 2d1fA1 PRO 297 HD3 -0.08 0.30 0.27 -0.04 3.65 4.10 2d1fA1 ALA 298 H -0.05 0.12 -0.11 -0.55 8.40 7.81 2d1fA1 ALA 298 HA -0.03 0.09 0.44 -0.75 4.34 4.10 2d1fA1 ALA 298 HB3 -0.00 -0.02 -0.05 -0.04 1.41 1.30 2d1fA1 SER 299 H 0.01 0.14 -0.36 -0.55 8.46 7.70 2d1fA1 SER 299 HA 0.02 0.08 0.60 -0.75 4.49 4.43 2d1fA1 SER 299 HB2 0.02 0.26 0.09 -0.04 3.95 4.27 2d1fA1 SER 299 HB3 0.02 0.00 0.15 -0.04 3.93 4.06 2d1fA1 ALA 300 H 0.04 0.42 -0.18 -0.55 8.40 8.14 2d1fA1 ALA 300 HA 0.05 0.07 0.39 -0.75 4.34 4.09 2d1fA1 ALA 300 HB3 0.11 0.06 0.06 -0.04 1.41 1.61 2d1fA1 ALA 301 H -0.00 0.42 -0.16 -0.55 8.40 8.12 2d1fA1 ALA 301 HA -0.01 -0.01 0.34 -0.75 4.34 3.91 2d1fA1 ALA 301 HB3 -0.02 0.03 0.00 -0.04 1.41 1.38 2d1fA1 SER 302 H -0.01 0.29 -0.40 -0.55 8.46 7.79 2d1fA1 SER 302 HA -0.03 0.03 0.31 -0.75 4.49 4.05 2d1fA1 SER 302 HB2 -0.03 -0.16 -0.23 -0.04 3.95 3.49 2d1fA1 SER 302 HB3 -0.01 0.14 0.15 -0.04 3.93 4.17 2d1fA1 ILE 303 H 0.00 0.31 -0.13 -0.55 8.25 7.88 2d1fA1 ILE 303 HA -0.01 0.05 0.44 -0.75 4.18 3.91 2d1fA1 ILE 303 HB 0.02 0.10 0.15 -0.04 1.89 2.12 2d1fA1 ILE 303 HG12 0.00 0.03 -0.02 -0.04 1.49 1.46 2d1fA1 ILE 303 HG13 -0.00 -0.03 -0.04 -0.04 1.21 1.10 2d1fA1 ILE 303 HG23 0.01 0.00 -0.12 -0.04 0.93 0.78 2d1fA1 ILE 303 HD13 0.02 0.00 -0.07 -0.04 0.88 0.79 2d1fA1 ALA 304 H 0.01 0.60 -0.16 -0.55 8.40 8.30 2d1fA1 ALA 304 HA 0.01 0.04 0.30 -0.75 4.34 3.94 2d1fA1 ALA 304 HB3 0.01 0.00 -0.06 -0.04 1.41 1.32 2d1fA1 GLY 305 H -0.02 0.42 -0.41 -0.55 8.43 7.87 2d1fA1 GLY 305 HA2 -0.04 0.03 0.34 -0.51 4.01 3.83 2d1fA1 GLY 305 HA3 -0.05 0.04 0.15 -0.51 4.01 3.64 2d1fA1 LEU 306 H -0.02 0.55 -0.08 -0.55 8.37 8.28 2d1fA1 LEU 306 HA 0.00 0.04 0.35 -0.75 4.35 3.99 2d1fA1 LEU 306 HB2 -0.01 0.06 0.10 -0.04 1.64 1.74 2d1fA1 LEU 306 HB3 -0.00 0.04 0.06 -0.04 1.64 1.70 2d1fA1 LEU 306 HG 0.00 -0.02 -0.09 -0.04 1.64 1.48 2d1fA1 LEU 306 HD13 -0.00 -0.00 -0.15 -0.04 0.93 0.73 2d1fA1 LEU 306 HD23 0.06 0.00 -0.12 -0.04 0.89 0.78 2d1fA1 LEU 307 H 0.00 0.68 -0.13 -0.55 8.37 8.37 2d1fA1 LEU 307 HA 0.02 0.04 0.31 -0.75 4.35 3.96 2d1fA1 LEU 307 HB2 0.01 0.08 0.06 -0.04 1.64 1.74 2d1fA1 LEU 307 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.56 2d1fA1 LEU 307 HG 0.01 0.14 -0.02 -0.04 1.64 1.73 2d1fA1 LEU 307 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.81 2d1fA1 LEU 307 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2d1fA1 LYS 308 H -0.00 0.34 -0.36 -0.55 8.42 7.84 2d1fA1 LYS 308 HA 0.01 -0.00 0.40 -0.75 4.32 3.97 2d1fA1 LYS 308 HB2 -0.02 0.19 0.22 -0.04 1.87 2.23 2d1fA1 LYS 308 HB3 -0.03 0.04 0.01 -0.04 1.79 1.77 2d1fA1 LYS 308 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 2d1fA1 LYS 308 HG3 -0.01 -0.06 0.07 -0.04 1.46 1.43 2d1fA1 LYS 308 HD2 -0.02 -0.09 0.04 -0.04 1.69 1.58 2d1fA1 LYS 308 HD3 -0.03 0.04 0.02 -0.04 1.68 1.67 2d1fA1 LYS 308 HE2 -0.01 -0.12 0.07 -0.04 2.99 2.90 2d1fA1 LYS 308 HE3 -0.02 0.06 0.14 -0.04 2.99 3.14 2d1fA1 ALA 309 H 0.00 0.54 -0.27 -0.55 8.40 8.13 2d1fA1 ALA 309 HA 0.05 -0.02 0.40 -0.75 4.34 4.02 2d1fA1 ALA 309 HB3 0.09 0.02 0.02 -0.04 1.41 1.49 2d1fA1 ILE 310 H 0.05 0.42 -0.19 -0.55 8.25 7.98 2d1fA1 ILE 310 HA 0.07 0.13 0.58 -0.75 4.18 4.20 2d1fA1 ILE 310 HB 0.03 0.05 -0.00 -0.04 1.89 1.92 2d1fA1 ILE 310 HG12 0.02 -0.13 -0.02 -0.04 1.49 1.32 2d1fA1 ILE 310 HG13 0.03 0.39 0.23 -0.04 1.21 1.82 2d1fA1 ILE 310 HG23 0.04 0.02 -0.12 -0.04 0.93 0.83 2d1fA1 ILE 310 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.79 2d1fA1 ASP 311 H 0.03 0.38 -0.10 -0.55 8.40 8.16 2d1fA1 ASP 311 HA 0.02 0.06 0.46 -0.75 4.63 4.41 2d1fA1 ASP 311 HB2 0.02 0.05 0.16 -0.04 2.71 2.89 2d1fA1 ASP 311 HB3 0.02 -0.05 0.02 -0.04 2.70 2.65 2d1fA1 ASP 312 H 0.05 0.38 -0.06 -0.55 8.40 8.22 2d1fA1 ASP 312 HA 0.04 -0.01 0.34 -0.75 4.63 4.24 2d1fA1 ASP 312 HB2 0.13 -0.02 0.12 -0.04 2.71 2.90 2d1fA1 ASP 312 HB3 0.10 -0.01 0.01 -0.04 2.70 2.75 2d1fA1 GLY 313 H 0.09 0.27 -0.54 -0.55 8.43 7.70 2d1fA1 GLY 313 HA2 0.04 0.16 0.24 -0.51 4.01 3.94 2d1fA1 GLY 313 HA3 0.04 0.08 0.65 -0.51 4.01 4.27 2d1fA1 TRP 314 H 0.25 0.11 -0.10 -0.55 7.97 7.69 2d1fA1 TRP 314 HA -0.02 0.09 0.50 -0.75 4.62 4.43 2d1fA1 TRP 314 HB2 -0.02 -0.03 0.03 -0.04 3.23 3.16 2d1fA1 TRP 314 HB3 -0.03 -0.05 0.03 -0.04 3.23 3.14 2d1fA1 TRP 314 HD1 -0.03 -0.01 -0.02 -0.04 7.22 7.12 2d1fA1 TRP 314 HE1 -0.06 0.07 -0.08 -0.04 10.20 10.10 2d1fA1 TRP 314 HE3 -0.04 -0.02 -0.43 -0.04 7.59 7.06 2d1fA1 TRP 314 HZ2 -0.11 0.27 -0.09 -0.04 7.44 7.48 2d1fA1 TRP 314 HZ3 -0.06 -0.06 -0.19 -0.04 7.13 6.78 2d1fA1 TRP 314 HH2 -0.10 -0.05 -0.24 -0.04 7.19 6.76 2d1fA1 VAL 315 H 0.23 0.27 -0.22 -0.55 8.24 7.98 2d1fA1 VAL 315 HA -0.19 0.15 0.75 -0.75 4.13 4.09 2d1fA1 VAL 315 HB 0.19 0.00 -0.09 -0.04 2.12 2.18 2d1fA1 VAL 315 HG13 0.23 -0.02 -0.29 -0.04 0.97 0.85 2d1fA1 VAL 315 HG23 0.03 -0.01 -0.27 -0.04 0.95 0.65 2d1fA1 ALA 316 H -0.13 0.11 -0.01 -0.55 8.40 7.82 2d1fA1 ALA 316 HA -0.05 0.14 0.42 -0.75 4.34 4.11 2d1fA1 ALA 316 HB3 -0.08 0.02 0.01 -0.04 1.41 1.31 2d1fA1 ARG 317 H -0.02 0.14 0.13 -0.55 8.46 8.16 2d1fA1 ARG 317 HA -0.01 0.00 0.31 -0.75 4.34 3.89 2d1fA1 ARG 317 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.90 2d1fA1 ARG 317 HB3 -0.01 0.06 -0.00 -0.04 1.80 1.81 2d1fA1 ARG 317 HG2 -0.01 -0.01 0.12 -0.04 1.67 1.73 2d1fA1 ARG 317 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 2d1fA1 ARG 317 HD2 -0.00 0.06 0.04 -0.04 3.22 3.28 2d1fA1 ARG 317 HD3 -0.00 -0.07 -0.06 -0.04 3.22 3.04 2d1fA1 GLY 318 H -0.01 0.20 0.02 -0.55 8.43 8.10 2d1fA1 GLY 318 HA2 -0.01 0.12 0.41 -0.51 4.01 4.02 2d1fA1 GLY 318 HA3 -0.01 0.07 0.45 -0.51 4.01 4.01 2d1fA1 SER 319 H -0.02 0.34 -0.23 -0.55 8.46 8.00 2d1fA1 SER 319 HA -0.02 0.12 0.61 -0.75 4.49 4.45 2d1fA1 SER 319 HB2 -0.04 -0.06 0.07 -0.04 3.95 3.88 2d1fA1 SER 319 HB3 -0.05 0.05 -0.02 -0.04 3.93 3.87 2d1fA1 THR 320 H -0.00 0.12 0.22 -0.55 8.28 8.07 2d1fA1 THR 320 HA 0.02 0.26 0.78 -0.75 4.39 4.70 2d1fA1 THR 320 HB 0.03 -0.12 0.19 -0.04 4.32 4.37 2d1fA1 THR 320 HG23 0.11 0.02 -0.07 -0.04 1.22 1.24 2d1fA1 VAL 321 H 0.03 0.69 0.37 -0.55 8.24 8.79 2d1fA1 VAL 321 HA 0.01 0.31 1.08 -0.75 4.13 4.77 2d1fA1 VAL 321 HB -0.00 -0.04 -0.03 -0.04 2.12 2.01 2d1fA1 VAL 321 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.61 2d1fA1 VAL 321 HG23 0.02 0.01 -0.33 -0.04 0.95 0.61 2d1fA1 VAL 322 H -0.07 0.40 0.33 -0.55 8.24 8.35 2d1fA1 VAL 322 HA -0.00 0.20 1.02 -0.75 4.13 4.60 2d1fA1 VAL 322 HB -0.13 -0.01 0.15 -0.04 2.12 2.09 2d1fA1 VAL 322 HG13 -0.03 -0.03 -0.23 -0.04 0.97 0.63 2d1fA1 VAL 322 HG23 0.09 0.01 -0.09 -0.04 0.95 0.92 2d1fA1 CYS 323 H -0.07 0.63 0.27 -0.55 8.50 8.78 2d1fA1 CYS 323 HA -0.20 0.25 1.06 -0.75 4.58 4.93 2d1fA1 CYS 323 HB2 -0.06 0.02 -0.07 -0.04 2.97 2.82 2d1fA1 CYS 323 HB3 -0.04 0.03 0.14 -0.04 2.97 3.07 2d1fA1 THR 324 H -0.12 0.59 0.27 -0.55 8.28 8.48 2d1fA1 THR 324 HA 0.04 0.08 0.70 -0.75 4.39 4.45 2d1fA1 THR 324 HB -0.08 -0.01 0.20 -0.04 4.32 4.39 2d1fA1 THR 324 HG23 0.04 -0.04 -0.17 -0.04 1.22 1.00 2d1fA1 VAL 325 H 0.04 0.84 0.37 -0.55 8.24 8.94 2d1fA1 VAL 325 HA 0.02 0.03 0.87 -0.75 4.13 4.30 2d1fA1 VAL 325 HB 0.02 0.18 -0.01 -0.04 2.12 2.27 2d1fA1 VAL 325 HG13 0.03 0.00 0.04 -0.04 0.97 1.00 2d1fA1 VAL 325 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.83 2d1fA1 THR 326 H 0.05 0.12 0.16 -0.55 8.28 8.07 2d1fA1 THR 326 HA 0.17 0.11 -0.01 -0.75 4.39 3.91 2d1fA1 THR 326 HB 0.48 -0.11 0.05 -0.04 4.32 4.71 2d1fA1 THR 326 HG23 -0.05 0.06 -0.03 -0.04 1.22 1.16 2d1fA1 GLY 327 H 0.05 0.16 -0.03 -0.55 8.43 8.06 2d1fA1 GLY 327 HA2 0.04 0.37 0.91 -0.51 4.01 4.82 2d1fA1 GLY 327 HA3 0.02 -0.05 0.31 -0.51 4.01 3.78 2d1fA1 ASN 328 H -0.01 0.78 0.42 -0.55 8.53 9.17 2d1fA1 ASN 328 HA -0.08 0.16 0.60 -0.75 4.76 4.69 2d1fA1 ASN 328 HB2 -0.01 0.26 0.34 -0.04 2.88 3.44 2d1fA1 ASN 328 HB3 -0.04 -0.09 0.17 -0.04 2.79 2.78 2d1fA1 ASN 328 HD21 0.04 0.04 0.00 -0.04 7.03 7.08 2d1fA1 ASN 328 HD22 0.02 0.34 0.04 -0.04 7.74 8.09 2d1fA1 GLY 329 H -0.40 0.71 0.10 -0.55 8.43 8.29 2d1fA1 GLY 329 HA2 -0.57 -0.01 0.02 -0.51 4.01 2.93 2d1fA1 GLY 329 HA3 -2.27 0.13 -0.13 -0.51 4.01 1.22 2d1fA1 LEU 330 H -0.21 0.08 -0.45 -0.55 8.37 7.25 2d1fA1 LEU 330 HA 0.13 0.12 0.30 -0.75 4.35 4.14 2d1fA1 LEU 330 HB2 0.02 -0.01 0.00 -0.04 1.64 1.62 2d1fA1 LEU 330 HB3 0.06 0.06 0.04 -0.04 1.64 1.76 2d1fA1 LEU 330 HG 0.26 -0.06 -0.03 -0.04 1.64 1.77 2d1fA1 LEU 330 HD13 0.08 0.02 -0.00 -0.04 0.93 0.99 2d1fA1 LEU 330 HD23 0.16 0.02 -0.02 -0.04 0.89 1.01 2d1fA1 LYS 331 H -0.10 0.57 -0.45 -0.55 8.42 7.88 2d1fA1 LYS 331 HA -0.01 0.12 0.55 -0.75 4.32 4.23 2d1fA1 LYS 331 HB2 -0.06 0.06 0.10 -0.04 1.87 1.93 2d1fA1 LYS 331 HB3 -0.03 -0.12 0.05 -0.04 1.79 1.65 2d1fA1 LYS 331 HG2 -0.03 0.03 0.14 -0.04 1.46 1.56 2d1fA1 LYS 331 HG3 -0.03 -0.14 0.10 -0.04 1.46 1.35 2d1fA1 LYS 331 HD2 -0.01 -0.08 0.09 -0.04 1.69 1.65 2d1fA1 LYS 331 HD3 -0.00 0.11 0.08 -0.04 1.68 1.83 2d1fA1 LYS 331 HE2 -0.00 0.12 0.05 -0.04 2.99 3.12 2d1fA1 LYS 331 HE3 -0.02 -0.23 -0.02 -0.04 2.99 2.68 2d1fA1 ASP 332 H -0.03 0.49 -0.39 -0.55 8.40 7.92 2d1fA1 ASP 332 HA 0.00 0.19 0.93 -0.75 4.63 4.99 2d1fA1 ASP 332 HB2 -0.04 -0.07 -0.13 -0.04 2.71 2.43 2d1fA1 ASP 332 HB3 -0.03 0.05 0.20 -0.04 2.70 2.89 2d1fA1 PRO 333 HA 0.14 0.14 0.35 -0.51 4.44 4.56 2d1fA1 PRO 333 HB2 0.05 0.02 -0.02 -0.04 2.28 2.29 2d1fA1 PRO 333 HB3 0.07 0.10 0.07 -0.04 2.02 2.21 2d1fA1 PRO 333 HG2 0.03 0.04 0.05 -0.04 2.03 2.11 2d1fA1 PRO 333 HG3 0.05 0.17 0.01 -0.04 2.03 2.22 2d1fA1 PRO 333 HD2 0.02 -0.02 0.18 -0.04 3.68 3.82 2d1fA1 PRO 333 HD3 0.02 0.34 -0.20 -0.04 3.65 3.78 2d1fA1 ASP 334 H 0.03 0.12 -0.11 -0.55 8.40 7.89 2d1fA1 ASP 334 HA 0.03 0.11 0.35 -0.75 4.63 4.37 2d1fA1 ASP 334 HB2 0.00 -0.09 0.08 -0.04 2.71 2.67 2d1fA1 ASP 334 HB3 0.00 0.05 -0.05 -0.04 2.70 2.66 2d1fA1 THR 335 H 0.02 0.09 -0.19 -0.55 8.28 7.65 2d1fA1 THR 335 HA 0.00 0.05 0.41 -0.75 4.39 4.10 2d1fA1 THR 335 HB -0.11 0.11 0.07 -0.04 4.32 4.34 2d1fA1 THR 335 HG23 -0.34 -0.00 -0.01 -0.04 1.22 0.83 2d1fA1 ALA 336 H 0.18 0.17 -0.26 -0.55 8.40 7.93 2d1fA1 ALA 336 HA 0.31 0.07 0.42 -0.75 4.34 4.39 2d1fA1 ALA 336 HB3 0.26 0.02 0.08 -0.04 1.41 1.72 2d1fA1 LEU 337 H 0.09 0.39 -0.13 -0.55 8.37 8.17 2d1fA1 LEU 337 HA 0.05 0.02 0.35 -0.75 4.35 4.02 2d1fA1 LEU 337 HB2 0.05 0.09 0.17 -0.04 1.64 1.91 2d1fA1 LEU 337 HB3 0.04 -0.06 -0.07 -0.04 1.64 1.50 2d1fA1 LEU 337 HG 0.04 -0.00 0.01 -0.04 1.64 1.65 2d1fA1 LEU 337 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.84 2d1fA1 LEU 337 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 2d1fA1 LYS 338 H 0.08 0.19 -0.40 -0.55 8.42 7.73 2d1fA1 LYS 338 HA 0.05 0.04 0.54 -0.75 4.32 4.19 2d1fA1 LYS 338 HB2 0.05 0.03 0.09 -0.04 1.87 1.99 2d1fA1 LYS 338 HB3 0.04 -0.10 0.04 -0.04 1.79 1.73 2d1fA1 LYS 338 HG2 0.02 -0.04 0.00 -0.04 1.46 1.40 2d1fA1 LYS 338 HG3 0.03 0.01 -0.13 -0.04 1.46 1.33 2d1fA1 LYS 338 HD2 0.02 0.03 -0.09 -0.04 1.69 1.61 2d1fA1 LYS 338 HD3 0.01 -0.08 -0.03 -0.04 1.68 1.53 2d1fA1 LYS 338 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2d1fA1 LYS 338 HE3 0.02 0.10 0.02 -0.04 2.99 3.08 2d1fA1 ASP 339 H 0.04 0.02 0.13 -0.55 8.40 8.06 2d1fA1 ASP 339 HA 0.03 -0.03 0.34 -0.75 4.63 4.22 2d1fA1 ASP 339 HB2 0.15 0.20 0.14 -0.04 2.71 3.16 2d1fA1 ASP 339 HB3 0.03 -0.00 0.17 -0.04 2.70 2.85 2d1fA1 MET 340 H 0.03 0.04 0.02 -0.55 8.47 8.01 2d1fA1 MET 340 HA 0.02 0.25 0.83 -0.75 4.52 4.87 2d1fA1 MET 340 HB2 0.03 -0.05 0.05 -0.04 2.15 2.14 2d1fA1 MET 340 HB3 0.01 0.03 -0.08 -0.04 2.03 1.94 2d1fA1 MET 340 HG2 0.03 -0.02 0.01 -0.04 2.63 2.61 2d1fA1 MET 340 HG3 0.06 0.18 -0.28 -0.04 2.56 2.48 2d1fA1 MET 340 HE3 0.00 -0.02 -0.01 -0.04 2.10 2.03 2d1fA1 PRO 341 HA -0.01 -0.00 0.54 -0.51 4.44 4.46 2d1fA1 PRO 341 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.24 2d1fA1 PRO 341 HB3 -0.02 0.02 0.04 -0.04 2.02 2.03 2d1fA1 PRO 341 HG2 -0.02 0.05 0.06 -0.04 2.03 2.08 2d1fA1 PRO 341 HG3 -0.03 0.04 0.03 -0.04 2.03 2.03 2d1fA1 PRO 341 HD2 -0.00 0.09 0.18 -0.04 3.68 3.90 2d1fA1 PRO 341 HD3 -0.01 0.22 0.21 -0.04 3.65 4.03 2d1fA1 SER 342 H -0.00 0.09 0.16 -0.55 8.46 8.15 2d1fA1 SER 342 HA -0.00 0.05 0.43 -0.75 4.49 4.21 2d1fA1 SER 342 HB2 -0.00 -0.04 0.18 -0.04 3.95 4.04 2d1fA1 SER 342 HB3 -0.00 0.01 -0.05 -0.04 3.93 3.85 2d1fA1 VAL 343 H -0.00 0.16 0.22 -0.55 8.24 8.07 2d1fA1 VAL 343 HA -0.00 0.15 0.85 -0.75 4.13 4.37 2d1fA1 VAL 343 HB -0.00 -0.05 0.10 -0.04 2.12 2.13 2d1fA1 VAL 343 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 2d1fA1 VAL 343 HG23 -0.01 0.05 -0.03 -0.04 0.95 0.93 2d1fA1 SER 344 H -0.00 0.25 0.15 -0.55 8.46 8.30 2d1fA1 SER 344 HA -0.00 0.17 0.77 -0.75 4.49 4.68 2d1fA1 SER 344 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 2d1fA1 SER 344 HB3 -0.00 -0.02 -0.07 -0.04 3.93 3.80 2d1fA1 PRO 345 HA -0.00 0.01 0.28 -0.51 4.44 4.22 2d1fA1 PRO 345 HB2 -0.00 -0.00 0.04 -0.04 2.28 2.27 2d1fA1 PRO 345 HB3 -0.00 0.02 0.02 -0.04 2.02 2.02 2d1fA1 PRO 345 HG2 -0.00 0.02 0.07 -0.04 2.03 2.07 2d1fA1 PRO 345 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 2d1fA1 PRO 345 HD2 -0.00 0.09 0.16 -0.04 3.68 3.88 2d1fA1 PRO 345 HD3 -0.00 0.16 0.21 -0.04 3.65 3.97 2d1fA1 VAL 346 H -0.00 0.17 0.17 -0.55 8.24 8.03 2d1fA1 VAL 346 HA -0.00 0.17 0.88 -0.75 4.13 4.43 2d1fA1 VAL 346 HB -0.00 -0.03 0.13 -0.04 2.12 2.17 2d1fA1 VAL 346 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 2d1fA1 VAL 346 HG23 -0.00 0.06 -0.04 -0.04 0.95 0.93 2d1fA1 PRO 347 HA -0.00 0.01 0.35 -0.51 4.44 4.29 2d1fA1 PRO 347 HB2 -0.00 -0.03 0.03 -0.04 2.28 2.24 2d1fA1 PRO 347 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 2d1fA1 PRO 347 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 2d1fA1 PRO 347 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2d1fA1 PRO 347 HD2 -0.00 0.12 0.21 -0.04 3.68 3.96 2d1fA1 PRO 347 HD3 -0.00 0.24 0.16 -0.04 3.65 4.01 2d1fA1 VAL 348 H -0.00 0.08 0.14 -0.55 8.24 7.92 2d1fA1 VAL 348 HA -0.00 0.22 0.22 -0.75 4.13 3.81 2d1fA1 VAL 348 HB -0.00 0.01 0.14 -0.04 2.12 2.23 2d1fA1 VAL 348 HG13 -0.00 0.01 0.03 -0.04 0.97 0.97 2d1fA1 VAL 348 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 2d1fA1 ASP 349 H -0.00 0.04 -0.25 -0.55 8.40 7.64 2d1fA1 ASP 349 HA -0.00 0.22 0.75 -0.75 4.63 4.85 2d1fA1 ASP 349 HB2 -0.00 0.02 0.12 -0.04 2.71 2.81 2d1fA1 ASP 349 HB3 -0.00 0.02 0.07 -0.04 2.70 2.75 2d1fA1 PRO 350 HA -0.00 0.13 0.37 -0.51 4.44 4.43 2d1fA1 PRO 350 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.27 2d1fA1 PRO 350 HB3 -0.00 0.08 0.12 -0.04 2.02 2.17 2d1fA1 PRO 350 HG2 -0.00 -0.02 0.10 -0.04 2.03 2.07 2d1fA1 PRO 350 HG3 -0.00 0.08 0.10 -0.04 2.03 2.17 2d1fA1 PRO 350 HD2 -0.00 0.04 0.26 -0.04 3.68 3.94 2d1fA1 PRO 350 HD3 -0.00 0.24 0.25 -0.04 3.65 4.10 2d1fA1 VAL 351 H -0.00 0.08 -0.20 -0.55 8.24 7.57 2d1fA1 VAL 351 HA -0.00 0.14 0.40 -0.75 4.13 3.92 2d1fA1 VAL 351 HB -0.00 0.05 -0.05 -0.04 2.12 2.08 2d1fA1 VAL 351 HG13 -0.00 0.01 0.00 -0.04 0.97 0.94 2d1fA1 VAL 351 HG23 -0.00 -0.01 0.00 -0.04 0.95 0.90 2d1fA1 ALA 352 H -0.00 0.14 -0.21 -0.55 8.40 7.78 2d1fA1 ALA 352 HA -0.00 0.09 0.41 -0.75 4.34 4.07 2d1fA1 ALA 352 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 2d1fA1 VAL 353 H -0.00 0.29 -0.13 -0.55 8.24 7.84 2d1fA1 VAL 353 HA -0.00 0.08 0.43 -0.75 4.13 3.88 2d1fA1 VAL 353 HB -0.00 0.06 0.04 -0.04 2.12 2.18 2d1fA1 VAL 353 HG13 -0.00 0.08 0.02 -0.04 0.97 1.02 2d1fA1 VAL 353 HG23 -0.00 0.00 -0.14 -0.04 0.95 0.77 2d1fA1 VAL 354 H -0.00 0.30 -0.29 -0.55 8.24 7.69 2d1fA1 VAL 354 HA -0.00 0.07 0.35 -0.75 4.13 3.79 2d1fA1 VAL 354 HB -0.00 0.10 0.13 -0.04 2.12 2.30 2d1fA1 VAL 354 HG13 -0.00 0.02 -0.05 -0.04 0.97 0.90 2d1fA1 VAL 354 HG23 -0.00 -0.00 0.06 -0.04 0.95 0.97 2d1fA1 GLU 355 H -0.00 0.28 -0.45 -0.55 8.60 7.88 2d1fA1 GLU 355 HA -0.00 0.07 0.82 -0.75 4.29 4.42 2d1fA1 GLU 355 HB2 -0.00 0.12 0.10 -0.04 2.09 2.27 2d1fA1 GLU 355 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.97 2d1fA1 GLU 355 HG2 -0.00 -0.04 0.11 -0.04 2.34 2.36 2d1fA1 GLU 355 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.31 2d1fA1 LYS 356 H -0.00 0.30 -0.14 -0.55 8.42 8.02 2d1fA1 LYS 356 HA -0.01 0.04 0.52 -0.75 4.32 4.12 2d1fA1 LYS 356 HB2 -0.01 0.14 0.19 -0.04 1.87 2.16 2d1fA1 LYS 356 HB3 -0.01 -0.02 0.17 -0.04 1.79 1.89 2d1fA1 LYS 356 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.43 2d1fA1 LYS 356 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 2d1fA1 LYS 356 HD2 -0.01 0.00 0.06 -0.04 1.69 1.71 2d1fA1 LYS 356 HD3 -0.01 0.00 0.07 -0.04 1.68 1.70 2d1fA1 LYS 356 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 2d1fA1 LYS 356 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2d1fA1 LEU 357 H -0.00 -0.05 -1.37 -0.55 8.37 6.39 2d1fA1 LEU 357 HA -0.01 0.12 0.68 -0.75 4.35 4.39 2d1fA1 LEU 357 HB2 -0.01 0.00 0.07 -0.04 1.64 1.67 2d1fA1 LEU 357 HB3 -0.01 -0.04 0.00 -0.04 1.64 1.56 2d1fA1 LEU 357 HG -0.01 0.05 -0.50 -0.04 1.64 1.14 2d1fA1 LEU 357 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 2d1fA1 LEU 357 HD23 -0.01 0.04 -0.07 -0.04 0.89 0.82 2d1fA1 GLY 358 H -0.00 0.51 0.10 -0.55 8.43 8.49 2d1fA1 GLY 358 HA2 -0.00 0.18 0.57 -0.51 4.01 4.24 2d1fA1 GLY 358 HA3 -0.00 0.01 0.14 -0.51 4.01 3.65