============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TYR 21 0.840 17.907 -12.067 62.839 -99.200 -91.000 TRP 23 1.040 27.354 -10.150 64.263 -99.200 -91.000 TRP6 23 1.020 26.438 -11.466 62.517 -99.200 -91.000 TRP 51 1.040 19.825 -17.351 63.055 -99.200 -91.000 TRP6 51 1.020 19.998 -16.139 61.018 -99.200 -91.000 TYR 53 0.840 27.868 -13.860 65.673 -99.200 -91.000 TYR 71 0.840 19.654 -11.873 73.944 -99.200 -91.000 PHE 76 1.000 16.183 0.767 62.283 -99.200 -91.000 PHE 80 1.000 20.839 -1.818 50.885 -99.200 -91.000 TYR 93 0.840 22.826 -10.205 75.172 -99.200 -91.000 TYR 106 0.840 23.622 -6.088 79.861 -99.200 -91.000 PHE 112 1.000 21.253 6.368 76.717 -99.200 -91.000 TRP 123 1.040 15.136 14.707 72.637 -99.200 -91.000 TRP6 123 1.020 14.014 16.571 71.662 -99.200 -91.000 TYR 124 0.840 22.576 11.145 73.430 -99.200 -91.000 TYR 130 0.840 30.196 9.284 54.522 -99.200 -91.000 TRP 139 1.040 45.308 9.297 46.200 -99.200 -91.000 TRP6 139 1.020 46.688 9.666 48.063 -99.200 -91.000 TRP 143 1.040 41.383 13.298 46.965 -99.200 -91.000 TRP6 143 1.020 43.009 13.770 48.606 -99.200 -91.000 PHE 148 1.000 48.758 15.032 47.807 -99.200 -91.000 TYR 155 0.840 37.882 20.462 46.892 -99.200 -91.000 TYR 156 0.840 30.810 23.539 54.512 -99.200 -91.000 PHE 165 1.000 35.963 15.153 43.290 -99.200 -91.000 HIS 173 0.900 23.495 6.802 54.295 -99.200 -91.000 TYR 174 0.840 18.647 13.269 53.160 -99.200 -91.000 TYR 179 0.840 11.858 1.562 51.733 -99.200 -91.000 TRP 196 1.040 30.460 13.230 49.915 -99.200 -91.000 TRP6 196 1.020 28.933 14.707 48.902 -99.200 -91.000 PHE 198 1.000 25.251 9.081 58.092 -99.200 -91.000 TRP 213 1.040 26.771 0.864 66.176 -99.200 -91.000 TRP6 213 1.020 28.898 0.507 65.193 -99.200 -91.000 TYR 217 0.840 23.991 -3.856 56.904 -99.200 -91.000 PHE 232 1.000 32.346 4.638 58.753 -99.200 -91.000 TRP 241 1.040 45.066 17.041 52.077 -99.200 -91.000 TRP6 241 1.020 43.992 18.097 50.251 -99.200 -91.000 HIS 247 0.900 31.575 17.886 64.590 -99.200 -91.000 TYR 250 0.840 23.317 15.255 76.526 -99.200 -91.000 TYR 261 0.840 23.856 29.865 77.259 -99.200 -91.000 HIS 275 0.900 39.532 16.869 77.006 -99.200 -91.000 HIS 278 0.900 33.006 12.022 78.525 -99.200 -91.000 TYR 282 0.840 34.139 11.518 73.491 -99.200 -91.000 HIS 294 0.900 43.991 20.767 58.908 -99.200 -91.000 PHE 302 1.000 35.830 20.874 77.841 -99.200 -91.000 TRP 304 1.040 32.654 26.668 77.653 -99.200 -91.000 TRP6 304 1.020 30.780 28.109 77.384 -99.200 -91.000 TYR 326 0.840 21.500 21.914 69.091 -99.200 -91.000 PHE 327 1.000 26.524 20.032 75.695 -99.200 -91.000 TYR 339 0.840 24.764 0.547 70.555 -99.200 -91.000 TRP 352 1.040 31.362 12.132 88.281 -99.200 -91.000 TRP6 352 1.020 32.220 14.242 87.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d3aA1 CYS 3 HA 0.00 0.03 0.16 -0.75 4.58 4.02 2d3aA1 CYS 3 HB2 -0.00 -0.32 0.23 -0.04 2.97 2.84 2d3aA1 CYS 3 HB3 -0.00 0.06 0.08 -0.04 2.97 3.07 2d3aA1 LEU 4 H -0.00 0.14 0.12 -0.55 8.37 8.08 2d3aA1 LEU 4 HA 0.00 0.13 0.18 -0.75 4.35 3.91 2d3aA1 LEU 4 HB2 -0.00 0.00 0.13 -0.04 1.64 1.73 2d3aA1 LEU 4 HB3 -0.00 0.04 0.04 -0.04 1.64 1.68 2d3aA1 LEU 4 HG -0.00 -0.00 0.05 -0.04 1.64 1.64 2d3aA1 LEU 4 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2d3aA1 LEU 4 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.86 2d3aA1 THR 5 H -0.00 0.12 0.03 -0.55 8.28 7.88 2d3aA1 THR 5 HA 0.00 0.12 0.65 -0.75 4.39 4.41 2d3aA1 THR 5 HB 0.00 0.07 0.06 -0.04 4.32 4.41 2d3aA1 THR 5 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22 2d3aA1 ASP 6 H 0.00 0.20 -0.43 -0.55 8.40 7.62 2d3aA1 ASP 6 HA 0.00 0.07 0.36 -0.75 4.63 4.31 2d3aA1 ASP 6 HB2 0.00 0.31 0.06 -0.04 2.71 3.04 2d3aA1 ASP 6 HB3 0.00 -0.02 -0.06 -0.04 2.70 2.58 2d3aA1 LEU 7 H 0.01 0.24 -0.31 -0.55 8.37 7.76 2d3aA1 LEU 7 HA 0.01 0.11 0.60 -0.75 4.35 4.31 2d3aA1 LEU 7 HB2 0.01 0.09 0.12 -0.04 1.64 1.81 2d3aA1 LEU 7 HB3 0.01 -0.01 -0.00 -0.04 1.64 1.59 2d3aA1 LEU 7 HG 0.00 0.07 -0.02 -0.04 1.64 1.65 2d3aA1 LEU 7 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.84 2d3aA1 LEU 7 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 2d3aA1 VAL 8 H 0.01 0.32 0.01 -0.55 8.24 8.02 2d3aA1 VAL 8 HA 0.02 0.03 0.42 -0.75 4.13 3.85 2d3aA1 VAL 8 HB 0.01 -0.03 0.17 -0.04 2.12 2.23 2d3aA1 VAL 8 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 2d3aA1 VAL 8 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 2d3aA1 ASN 9 H 0.01 0.30 -0.45 -0.55 8.53 7.84 2d3aA1 ASN 9 HA 0.01 0.24 0.64 -0.75 4.76 4.90 2d3aA1 ASN 9 HB2 0.00 0.09 0.03 -0.04 2.88 2.97 2d3aA1 ASN 9 HB3 -0.00 -0.08 0.10 -0.04 2.79 2.77 2d3aA1 ASN 9 HD21 -0.00 -0.07 -0.02 -0.04 7.03 6.89 2d3aA1 ASN 9 HD22 -0.00 -0.03 -0.05 -0.04 7.74 7.63 2d3aA1 LEU 10 H 0.01 0.26 -0.50 -0.55 8.37 7.59 2d3aA1 LEU 10 HA 0.01 -0.04 0.42 -0.75 4.35 3.98 2d3aA1 LEU 10 HB2 0.02 0.16 0.08 -0.04 1.64 1.86 2d3aA1 LEU 10 HB3 0.01 -0.08 -0.19 -0.04 1.64 1.34 2d3aA1 LEU 10 HG 0.01 0.15 0.16 -0.04 1.64 1.92 2d3aA1 LEU 10 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 2d3aA1 LEU 10 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 2d3aA1 ASN 11 H 0.01 0.09 0.18 -0.55 8.53 8.27 2d3aA1 ASN 11 HA 0.02 0.17 0.82 -0.75 4.76 5.02 2d3aA1 ASN 11 HB2 0.01 0.11 0.14 -0.04 2.88 3.10 2d3aA1 ASN 11 HB3 0.01 -0.03 0.21 -0.04 2.79 2.93 2d3aA1 ASN 11 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2d3aA1 ASN 11 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 2d3aA1 LEU 12 H 0.02 0.25 0.17 -0.55 8.37 8.27 2d3aA1 LEU 12 HA 0.01 0.12 0.34 -0.75 4.35 4.07 2d3aA1 LEU 12 HB2 0.02 0.02 0.11 -0.04 1.64 1.75 2d3aA1 LEU 12 HB3 0.02 0.01 -0.01 -0.04 1.64 1.61 2d3aA1 LEU 12 HG 0.02 0.17 -0.07 -0.04 1.64 1.72 2d3aA1 LEU 12 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.84 2d3aA1 LEU 12 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 2d3aA1 SER 13 H 0.02 0.05 0.00 -0.55 8.46 7.98 2d3aA1 SER 13 HA 0.01 0.25 0.46 -0.75 4.49 4.46 2d3aA1 SER 13 HB2 0.01 -0.01 -0.03 -0.04 3.95 3.88 2d3aA1 SER 13 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 2d3aA1 ASP 14 H 0.01 0.18 -0.55 -0.55 8.40 7.50 2d3aA1 ASP 14 HA 0.00 0.08 0.53 -0.75 4.63 4.49 2d3aA1 ASP 14 HB2 0.01 0.09 0.02 -0.04 2.71 2.79 2d3aA1 ASP 14 HB3 0.00 -0.04 0.12 -0.04 2.70 2.75 2d3aA1 THR 15 H 0.01 0.64 -0.14 -0.55 8.28 8.23 2d3aA1 THR 15 HA 0.00 0.16 1.00 -0.75 4.39 4.80 2d3aA1 THR 15 HB 0.01 0.01 -0.00 -0.04 4.32 4.29 2d3aA1 THR 15 HG23 0.00 -0.02 0.01 -0.04 1.22 1.17 2d3aA1 THR 16 H 0.01 0.52 0.24 -0.55 8.28 8.50 2d3aA1 THR 16 HA 0.00 0.16 0.29 -0.75 4.39 4.09 2d3aA1 THR 16 HB 0.00 -0.25 0.23 -0.04 4.32 4.27 2d3aA1 THR 16 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 2d3aA1 GLU 17 H 0.00 0.14 0.17 -0.55 8.60 8.37 2d3aA1 GLU 17 HA 0.00 0.13 0.71 -0.75 4.29 4.38 2d3aA1 GLU 17 HB2 -0.00 0.02 0.15 -0.04 2.09 2.21 2d3aA1 GLU 17 HB3 -0.00 0.02 0.19 -0.04 1.99 2.15 2d3aA1 GLU 17 HG2 -0.00 0.03 0.01 -0.04 2.34 2.35 2d3aA1 GLU 17 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.29 2d3aA1 LYS 18 H 0.00 -0.14 -0.13 -0.55 8.42 7.60 2d3aA1 LYS 18 HA -0.00 0.26 0.20 -0.75 4.32 4.02 2d3aA1 LYS 18 HB2 0.00 -0.09 0.01 -0.04 1.87 1.75 2d3aA1 LYS 18 HB3 0.00 0.01 -0.08 -0.04 1.79 1.68 2d3aA1 LYS 18 HG2 -0.01 0.04 -0.09 -0.04 1.46 1.37 2d3aA1 LYS 18 HG3 -0.01 0.01 0.04 -0.04 1.46 1.47 2d3aA1 LYS 18 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 2d3aA1 LYS 18 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 2d3aA1 LYS 18 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 2d3aA1 LYS 18 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2d3aA1 ILE 19 H 0.00 0.59 0.25 -0.55 8.25 8.54 2d3aA1 ILE 19 HA 0.02 0.09 0.76 -0.75 4.18 4.30 2d3aA1 ILE 19 HB 0.00 0.02 -0.27 -0.04 1.89 1.60 2d3aA1 ILE 19 HG12 0.01 -0.06 -0.19 -0.04 1.49 1.21 2d3aA1 ILE 19 HG13 0.02 0.08 -0.24 -0.04 1.21 1.04 2d3aA1 ILE 19 HG23 0.02 -0.01 -0.25 -0.04 0.93 0.64 2d3aA1 ILE 19 HD13 0.01 0.09 -0.20 -0.04 0.88 0.74 2d3aA1 ILE 20 H 0.04 0.16 0.15 -0.55 8.25 8.05 2d3aA1 ILE 20 HA 0.05 0.28 1.06 -0.75 4.18 4.82 2d3aA1 ILE 20 HB 0.07 -0.03 0.11 -0.04 1.89 2.01 2d3aA1 ILE 20 HG12 0.05 0.01 -0.13 -0.04 1.49 1.38 2d3aA1 ILE 20 HG13 0.04 -0.08 -0.29 -0.04 1.21 0.84 2d3aA1 ILE 20 HG23 0.10 -0.00 -0.17 -0.04 0.93 0.81 2d3aA1 ILE 20 HD13 0.05 0.01 -0.07 -0.04 0.88 0.84 2d3aA1 ALA 21 H 0.09 0.69 0.33 -0.55 8.40 8.97 2d3aA1 ALA 21 HA 0.11 0.28 1.07 -0.75 4.34 5.05 2d3aA1 ALA 21 HB3 0.14 0.01 -0.06 -0.04 1.41 1.46 2d3aA1 GLU 22 H 0.15 0.68 0.31 -0.55 8.60 9.19 2d3aA1 GLU 22 HA 0.30 0.17 0.84 -0.75 4.29 4.84 2d3aA1 GLU 22 HB2 0.18 -0.02 0.00 -0.04 2.09 2.21 2d3aA1 GLU 22 HB3 0.13 -0.04 0.24 -0.04 1.99 2.27 2d3aA1 GLU 22 HG2 0.17 -0.03 -0.11 -0.04 2.34 2.33 2d3aA1 GLU 22 HG3 0.11 0.05 -0.26 -0.04 2.34 2.20 2d3aA1 TYR 23 H 0.62 0.68 0.40 -0.55 8.29 9.44 2d3aA1 TYR 23 HA 0.21 0.18 0.73 -0.75 4.56 4.92 2d3aA1 TYR 23 HB2 0.53 -0.01 0.13 -0.04 3.06 3.67 2d3aA1 TYR 23 HB3 0.39 -0.03 -0.16 -0.04 2.98 3.14 2d3aA1 TYR 23 HD2 0.32 -0.04 -0.24 -0.04 7.15 7.16 2d3aA1 TYR 23 HE2 0.10 0.04 -0.13 -0.04 6.85 6.83 2d3aA1 ILE 24 H 0.14 0.76 0.43 -0.55 8.25 9.03 2d3aA1 ILE 24 HA -0.10 0.30 0.89 -0.75 4.18 4.51 2d3aA1 ILE 24 HB -0.08 -0.05 0.11 -0.04 1.89 1.83 2d3aA1 ILE 24 HG12 -0.98 0.02 -0.15 -0.04 1.49 0.34 2d3aA1 ILE 24 HG13 -0.23 0.04 -0.24 -0.04 1.21 0.75 2d3aA1 ILE 24 HG23 -0.24 -0.00 -0.09 -0.04 0.93 0.55 2d3aA1 ILE 24 HD13 -0.47 -0.02 -0.10 -0.04 0.88 0.24 2d3aA1 TRP 25 H -0.37 0.65 0.34 -0.55 7.97 8.04 2d3aA1 TRP 25 HA -0.12 0.14 0.55 -0.75 4.62 4.43 2d3aA1 TRP 25 HB2 -0.10 -0.05 -0.04 -0.04 3.23 3.00 2d3aA1 TRP 25 HB3 -0.04 0.04 -0.34 -0.04 3.23 2.84 2d3aA1 TRP 25 HD1 -0.23 0.25 -0.44 -0.04 7.22 6.76 2d3aA1 TRP 25 HE1 -0.74 -0.05 -0.27 -0.04 10.20 9.10 2d3aA1 TRP 25 HE3 -0.06 0.02 -0.50 -0.04 7.59 7.00 2d3aA1 TRP 25 HZ2 -0.65 -0.02 -0.20 -0.04 7.44 6.52 2d3aA1 TRP 25 HZ3 -0.15 0.04 -0.19 -0.04 7.13 6.78 2d3aA1 TRP 25 HH2 -0.28 0.01 -0.21 -0.04 7.19 6.67 2d3aA1 ILE 26 H 0.07 0.16 0.12 -0.55 8.25 8.04 2d3aA1 ILE 26 HA -0.34 0.21 0.78 -0.75 4.18 4.08 2d3aA1 ILE 26 HB -0.23 -0.04 0.14 -0.04 1.89 1.72 2d3aA1 ILE 26 HG12 -1.16 0.07 -0.16 -0.04 1.49 0.20 2d3aA1 ILE 26 HG13 -0.51 -0.10 -0.16 -0.04 1.21 0.40 2d3aA1 ILE 26 HG23 -0.33 0.04 -0.16 -0.04 0.93 0.44 2d3aA1 ILE 26 HD13 -1.34 0.00 0.02 -0.04 0.88 -0.48 2d3aA1 GLY 27 H -0.17 0.70 0.27 -0.55 8.43 8.69 2d3aA1 GLY 27 HA2 0.13 0.10 0.36 -0.51 4.01 4.08 2d3aA1 GLY 27 HA3 -0.04 0.02 0.37 -0.51 4.01 3.85 2d3aA1 GLY 28 H 0.06 0.48 0.23 -0.55 8.43 8.66 2d3aA1 GLY 28 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 2d3aA1 GLY 28 HA3 0.04 0.19 0.42 -0.51 4.01 4.15 2d3aA1 SER 29 H 0.01 0.02 -0.24 -0.55 8.46 7.70 2d3aA1 SER 29 HA 0.02 0.22 0.59 -0.75 4.49 4.57 2d3aA1 SER 29 HB2 0.03 0.07 0.14 -0.04 3.95 4.15 2d3aA1 SER 29 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 2d3aA1 GLY 30 H 0.00 0.54 -0.28 -0.55 8.43 8.15 2d3aA1 GLY 30 HA2 -0.00 0.08 0.33 -0.51 4.01 3.91 2d3aA1 GLY 30 HA3 0.05 0.12 0.60 -0.51 4.01 4.27 2d3aA1 MET 31 H 0.05 -0.09 -0.62 -0.55 8.47 7.26 2d3aA1 MET 31 HA 0.30 0.28 0.87 -0.75 4.52 5.22 2d3aA1 MET 31 HB2 0.09 0.02 -0.06 -0.04 2.15 2.15 2d3aA1 MET 31 HB3 0.11 -0.04 0.00 -0.04 2.03 2.06 2d3aA1 MET 31 HG2 0.14 0.08 -0.09 -0.04 2.63 2.72 2d3aA1 MET 31 HG3 0.08 -0.06 0.01 -0.04 2.56 2.55 2d3aA1 MET 31 HE3 0.03 -0.04 0.05 -0.04 2.10 2.10 2d3aA1 ASP 32 H -0.01 -0.06 -0.02 -0.55 8.40 7.76 2d3aA1 ASP 32 HA 0.02 0.23 0.82 -0.75 4.63 4.95 2d3aA1 ASP 32 HB2 -0.06 0.15 -0.01 -0.04 2.71 2.76 2d3aA1 ASP 32 HB3 -0.00 0.03 0.00 -0.04 2.70 2.69 2d3aA1 LEU 33 H -0.00 0.19 0.17 -0.55 8.37 8.18 2d3aA1 LEU 33 HA -0.26 0.18 0.88 -0.75 4.35 4.39 2d3aA1 LEU 33 HB2 0.06 -0.02 0.12 -0.04 1.64 1.75 2d3aA1 LEU 33 HB3 0.09 0.06 -0.01 -0.04 1.64 1.73 2d3aA1 LEU 33 HG 0.14 -0.03 -0.12 -0.04 1.64 1.58 2d3aA1 LEU 33 HD13 0.34 0.00 -0.05 -0.04 0.93 1.18 2d3aA1 LEU 33 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.70 2d3aA1 ARG 34 H -0.70 0.81 0.42 -0.55 8.46 8.44 2d3aA1 ARG 34 HA -0.47 0.18 0.85 -0.75 4.34 4.14 2d3aA1 ARG 34 HB2 -2.81 -0.05 -0.10 -0.04 1.90 -1.10 2d3aA1 ARG 34 HB3 -1.02 -0.01 0.05 -0.04 1.80 0.77 2d3aA1 ARG 34 HG2 -0.50 -0.02 -0.55 -0.04 1.67 0.57 2d3aA1 ARG 34 HG3 -0.47 -0.07 -0.17 -0.04 1.67 0.91 2d3aA1 ARG 34 HD2 -0.21 -0.01 -0.05 -0.04 3.22 2.92 2d3aA1 ARG 34 HD3 -0.26 0.13 -0.05 -0.04 3.22 2.99 2d3aA1 SER 35 H -0.48 0.28 0.20 -0.55 8.46 7.91 2d3aA1 SER 35 HA -0.27 0.33 0.62 -0.75 4.49 4.41 2d3aA1 SER 35 HB2 -0.05 0.09 -0.10 -0.04 3.95 3.85 2d3aA1 SER 35 HB3 -0.05 -0.01 -0.42 -0.04 3.93 3.41 2d3aA1 LYS 36 H 0.30 0.56 0.35 -0.55 8.42 9.07 2d3aA1 LYS 36 HA 0.14 0.09 0.41 -0.75 4.32 4.21 2d3aA1 LYS 36 HB2 0.14 -0.01 0.19 -0.04 1.87 2.15 2d3aA1 LYS 36 HB3 0.12 0.08 0.11 -0.04 1.79 2.06 2d3aA1 LYS 36 HG2 0.24 -0.05 -0.14 -0.04 1.46 1.47 2d3aA1 LYS 36 HG3 -0.06 0.02 -0.14 -0.04 1.46 1.24 2d3aA1 LYS 36 HD2 -0.35 0.04 -0.02 -0.04 1.69 1.32 2d3aA1 LYS 36 HD3 -0.16 -0.05 -0.00 -0.04 1.68 1.42 2d3aA1 LYS 36 HE2 -0.74 -0.09 -0.00 -0.04 2.99 2.12 2d3aA1 LYS 36 HE3 -2.45 0.01 -0.04 -0.04 2.99 0.47 2d3aA1 ALA 37 H 0.26 0.19 0.21 -0.55 8.40 8.51 2d3aA1 ALA 37 HA 0.36 0.41 1.21 -0.75 4.34 5.57 2d3aA1 ALA 37 HB3 0.17 -0.01 -0.07 -0.04 1.41 1.45 2d3aA1 ARG 38 H 0.13 0.61 0.41 -0.55 8.46 9.06 2d3aA1 ARG 38 HA 0.00 0.11 0.90 -0.75 4.34 4.60 2d3aA1 ARG 38 HB2 -0.50 0.03 0.11 -0.04 1.90 1.50 2d3aA1 ARG 38 HB3 -1.02 -0.02 -0.12 -0.04 1.80 0.60 2d3aA1 ARG 38 HG2 -0.30 0.02 0.06 -0.04 1.67 1.41 2d3aA1 ARG 38 HG3 -0.30 0.04 -0.32 -0.04 1.67 1.05 2d3aA1 ARG 38 HD2 -2.77 -0.05 -0.07 -0.04 3.22 0.28 2d3aA1 ARG 38 HD3 -0.71 0.05 -0.08 -0.04 3.22 2.43 2d3aA1 THR 39 H -0.06 0.11 0.19 -0.55 8.28 7.98 2d3aA1 THR 39 HA -0.01 0.28 0.86 -0.75 4.39 4.77 2d3aA1 THR 39 HB -0.03 -0.03 0.09 -0.04 4.32 4.31 2d3aA1 THR 39 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.11 2d3aA1 LEU 40 H -0.02 0.80 0.40 -0.55 8.37 9.00 2d3aA1 LEU 40 HA -0.06 0.18 0.86 -0.75 4.35 4.57 2d3aA1 LEU 40 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.59 2d3aA1 LEU 40 HB3 -0.03 0.04 0.07 -0.04 1.64 1.68 2d3aA1 LEU 40 HG -0.02 -0.01 -0.29 -0.04 1.64 1.27 2d3aA1 LEU 40 HD13 0.03 0.01 -0.08 -0.04 0.93 0.84 2d3aA1 LEU 40 HD23 -0.13 0.09 -0.09 -0.04 0.89 0.71 2d3aA1 PRO 41 HA -0.02 -0.00 0.27 -0.51 4.44 4.18 2d3aA1 PRO 41 HB2 -0.02 0.06 0.02 -0.04 2.28 2.30 2d3aA1 PRO 41 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 2d3aA1 PRO 41 HG2 -0.03 0.05 0.09 -0.04 2.03 2.09 2d3aA1 PRO 41 HG3 -0.03 0.01 0.08 -0.04 2.03 2.05 2d3aA1 PRO 41 HD2 -0.03 0.16 0.18 -0.04 3.68 3.95 2d3aA1 PRO 41 HD3 -0.05 0.14 0.26 -0.04 3.65 3.96 2d3aA1 GLY 42 H -0.02 0.23 -0.17 -0.55 8.43 7.92 2d3aA1 GLY 42 HA2 -0.01 0.39 0.39 -0.51 4.01 4.27 2d3aA1 GLY 42 HA3 -0.01 -0.02 0.31 -0.51 4.01 3.78 2d3aA1 PRO 43 HA -0.01 0.09 0.36 -0.51 4.44 4.38 2d3aA1 PRO 43 HB2 -0.01 -0.04 -0.02 -0.04 2.28 2.16 2d3aA1 PRO 43 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 2d3aA1 PRO 43 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 2d3aA1 PRO 43 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 2d3aA1 PRO 43 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 2d3aA1 PRO 43 HD3 -0.00 0.42 0.25 -0.04 3.65 4.28 2d3aA1 VAL 44 H -0.02 0.33 0.16 -0.55 8.24 8.17 2d3aA1 VAL 44 HA -0.02 0.09 0.71 -0.75 4.13 4.16 2d3aA1 VAL 44 HB -0.02 -0.00 -0.03 -0.04 2.12 2.02 2d3aA1 VAL 44 HG13 -0.03 -0.03 -0.25 -0.04 0.97 0.61 2d3aA1 VAL 44 HG23 -0.02 0.07 -0.21 -0.04 0.95 0.75 2d3aA1 THR 45 H -0.03 0.05 0.11 -0.55 8.28 7.86 2d3aA1 THR 45 HA -0.05 0.31 0.98 -0.75 4.39 4.87 2d3aA1 THR 45 HB -0.04 -0.01 -0.06 -0.04 4.32 4.17 2d3aA1 THR 45 HG23 -0.05 0.02 0.01 -0.04 1.22 1.16 2d3aA1 ASP 46 H -0.04 0.02 0.06 -0.55 8.40 7.90 2d3aA1 ASP 46 HA -0.05 0.32 0.97 -0.75 4.63 5.11 2d3aA1 ASP 46 HB2 -0.03 0.07 -0.03 -0.04 2.71 2.68 2d3aA1 ASP 46 HB3 -0.03 -0.02 0.12 -0.04 2.70 2.73 2d3aA1 PRO 47 HA -0.05 0.07 0.21 -0.51 4.44 4.16 2d3aA1 PRO 47 HB2 -0.02 0.02 -0.07 -0.04 2.28 2.16 2d3aA1 PRO 47 HB3 -0.03 0.02 -0.37 -0.04 2.02 1.60 2d3aA1 PRO 47 HG2 -0.05 0.09 0.05 -0.04 2.03 2.08 2d3aA1 PRO 47 HG3 -0.08 -0.05 -0.09 -0.04 2.03 1.77 2d3aA1 PRO 47 HD2 -0.05 0.07 0.24 -0.04 3.68 3.91 2d3aA1 PRO 47 HD3 -0.08 0.30 0.11 -0.04 3.65 3.94 2d3aA1 SER 48 H -0.03 0.07 -0.25 -0.55 8.46 7.70 2d3aA1 SER 48 HA -0.03 0.18 0.39 -0.75 4.49 4.28 2d3aA1 SER 48 HB2 -0.03 0.02 0.07 -0.04 3.95 3.96 2d3aA1 SER 48 HB3 -0.02 0.01 0.05 -0.04 3.93 3.93 2d3aA1 LYS 49 H -0.03 0.36 -0.39 -0.55 8.42 7.81 2d3aA1 LYS 49 HA -0.02 0.14 0.75 -0.75 4.32 4.43 2d3aA1 LYS 49 HB2 -0.03 0.06 0.09 -0.04 1.87 1.94 2d3aA1 LYS 49 HB3 -0.02 -0.01 0.14 -0.04 1.79 1.86 2d3aA1 LYS 49 HG2 -0.02 0.03 -0.04 -0.04 1.46 1.39 2d3aA1 LYS 49 HG3 -0.02 -0.10 -0.12 -0.04 1.46 1.17 2d3aA1 LYS 49 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 2d3aA1 LYS 49 HD3 -0.02 -0.08 0.05 -0.04 1.68 1.58 2d3aA1 LYS 49 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 2d3aA1 LYS 49 HE3 -0.02 0.05 0.03 -0.04 2.99 3.00 2d3aA1 LEU 50 H -0.02 0.38 -0.34 -0.55 8.37 7.84 2d3aA1 LEU 50 HA 0.00 0.09 0.66 -0.75 4.35 4.35 2d3aA1 LEU 50 HB2 -0.01 0.22 0.10 -0.04 1.64 1.90 2d3aA1 LEU 50 HB3 0.04 0.06 -0.08 -0.04 1.64 1.62 2d3aA1 LEU 50 HG -0.03 -0.05 -0.21 -0.04 1.64 1.31 2d3aA1 LEU 50 HD13 -0.11 -0.02 -0.14 -0.04 0.93 0.62 2d3aA1 LEU 50 HD23 -0.00 0.00 -0.10 -0.04 0.89 0.75 2d3aA1 PRO 51 HA 0.00 -0.01 0.51 -0.51 4.44 4.44 2d3aA1 PRO 51 HB2 -0.06 0.22 0.04 -0.04 2.28 2.43 2d3aA1 PRO 51 HB3 -0.05 -0.05 0.13 -0.04 2.02 2.02 2d3aA1 PRO 51 HG2 -0.08 0.01 0.06 -0.04 2.03 1.98 2d3aA1 PRO 51 HG3 -0.09 -0.01 0.09 -0.04 2.03 1.99 2d3aA1 PRO 51 HD2 0.03 0.04 0.21 -0.04 3.68 3.91 2d3aA1 PRO 51 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96 2d3aA1 LYS 52 H 0.02 0.01 0.19 -0.55 8.42 8.09 2d3aA1 LYS 52 HA 0.23 0.22 0.75 -0.75 4.32 4.77 2d3aA1 LYS 52 HB2 0.04 -0.10 0.09 -0.04 1.87 1.86 2d3aA1 LYS 52 HB3 0.15 0.01 0.18 -0.04 1.79 2.09 2d3aA1 LYS 52 HG2 -0.15 0.03 0.12 -0.04 1.46 1.43 2d3aA1 LYS 52 HG3 -0.08 0.03 0.12 -0.04 1.46 1.49 2d3aA1 LYS 52 HD2 -0.11 -0.05 0.03 -0.04 1.69 1.52 2d3aA1 LYS 52 HD3 -0.21 -0.03 -0.02 -0.04 1.68 1.38 2d3aA1 LYS 52 HE2 -0.27 0.05 0.02 -0.04 2.99 2.75 2d3aA1 LYS 52 HE3 -0.29 -0.04 -0.00 -0.04 2.99 2.61 2d3aA1 TRP 53 H 0.30 0.44 0.38 -0.55 7.97 8.54 2d3aA1 TRP 53 HA -0.06 0.09 0.61 -0.75 4.62 4.51 2d3aA1 TRP 53 HB2 -0.25 0.15 -0.39 -0.04 3.23 2.70 2d3aA1 TRP 53 HB3 -0.19 -0.04 -0.08 -0.04 3.23 2.88 2d3aA1 TRP 53 HD1 -0.10 -0.02 0.14 -0.04 7.22 7.20 2d3aA1 TRP 53 HE1 -0.08 -0.05 0.03 -0.04 10.20 10.06 2d3aA1 TRP 53 HE3 -1.49 -0.00 -0.11 -0.04 7.59 5.94 2d3aA1 TRP 53 HZ2 -0.06 -0.03 -0.02 -0.04 7.44 7.30 2d3aA1 TRP 53 HZ3 -0.15 0.04 -0.22 -0.04 7.13 6.76 2d3aA1 TRP 53 HH2 -0.03 0.08 -0.36 -0.04 7.19 6.84 2d3aA1 ASN 54 H -0.34 0.25 0.21 -0.55 8.53 8.11 2d3aA1 ASN 54 HA -0.25 0.29 0.99 -0.75 4.76 5.04 2d3aA1 ASN 54 HB2 -0.25 -0.02 0.16 -0.04 2.88 2.73 2d3aA1 ASN 54 HB3 -0.09 -0.01 -0.14 -0.04 2.79 2.51 2d3aA1 ASN 54 HD21 -0.11 -0.01 -0.15 -0.04 7.03 6.72 2d3aA1 ASN 54 HD22 -0.21 -0.02 -0.20 -0.04 7.74 7.27 2d3aA1 TYR 55 H -0.66 0.41 0.35 -0.55 8.29 7.84 2d3aA1 TYR 55 HA -0.43 0.14 0.54 -0.75 4.56 4.05 2d3aA1 TYR 55 HB2 -0.35 -0.05 0.01 -0.04 3.06 2.63 2d3aA1 TYR 55 HB3 -0.94 0.13 -0.22 -0.04 2.98 1.91 2d3aA1 TYR 55 HD2 -0.66 0.02 -0.59 -0.04 7.15 5.89 2d3aA1 TYR 55 HE2 -0.45 -0.00 -0.29 -0.04 6.85 6.06 2d3aA1 ASP 56 H 0.07 0.21 0.07 -0.55 8.40 8.19 2d3aA1 ASP 56 HA -0.09 0.18 0.56 -0.75 4.63 4.52 2d3aA1 ASP 56 HB2 -0.01 0.07 0.07 -0.04 2.71 2.81 2d3aA1 ASP 56 HB3 0.06 0.05 0.20 -0.04 2.70 2.97 2d3aA1 GLY 57 H -0.24 0.71 0.35 -0.55 8.43 8.70 2d3aA1 GLY 57 HA2 0.25 0.03 0.24 -0.51 4.01 4.02 2d3aA1 GLY 57 HA3 -0.12 0.17 0.20 -0.51 4.01 3.75 2d3aA1 SER 58 H -0.00 0.11 -0.49 -0.55 8.46 7.53 2d3aA1 SER 58 HA 0.01 0.36 0.59 -0.75 4.49 4.70 2d3aA1 SER 58 HB2 -0.00 -0.06 -0.08 -0.04 3.95 3.77 2d3aA1 SER 58 HB3 -0.02 0.11 -0.35 -0.04 3.93 3.63 2d3aA1 SER 59 H 0.07 0.40 -0.23 -0.55 8.46 8.16 2d3aA1 SER 59 HA 0.04 0.19 0.85 -0.75 4.49 4.81 2d3aA1 SER 59 HB2 0.09 0.12 0.10 -0.04 3.95 4.22 2d3aA1 SER 59 HB3 0.05 0.02 0.14 -0.04 3.93 4.11 2d3aA1 THR 60 H 0.11 0.18 -0.41 -0.55 8.28 7.62 2d3aA1 THR 60 HA 0.07 0.25 0.86 -0.75 4.39 4.81 2d3aA1 THR 60 HB 0.15 -0.14 0.14 -0.04 4.32 4.43 2d3aA1 THR 60 HG23 0.22 0.04 -0.24 -0.04 1.22 1.20 2d3aA1 GLY 61 H 0.06 0.12 -0.11 -0.55 8.43 7.95 2d3aA1 GLY 61 HA2 0.03 0.06 0.31 -0.51 4.01 3.90 2d3aA1 GLY 61 HA3 0.03 0.05 0.42 -0.51 4.01 4.00 2d3aA1 GLN 62 H 0.05 0.61 0.20 -0.55 8.47 8.79 2d3aA1 GLN 62 HA 0.02 0.23 0.97 -0.75 4.36 4.82 2d3aA1 GLN 62 HB2 0.14 -0.04 -0.05 -0.04 2.15 2.15 2d3aA1 GLN 62 HB3 0.03 -0.04 0.05 -0.04 2.02 2.02 2d3aA1 GLN 62 HG2 0.05 0.01 -0.09 -0.04 2.40 2.33 2d3aA1 GLN 62 HG3 0.08 0.06 -0.48 -0.04 2.39 2.01 2d3aA1 GLN 62 HE21 0.16 0.47 0.01 -0.04 6.97 7.57 2d3aA1 GLN 62 HE22 0.06 -0.03 -0.28 -0.04 7.69 7.40 2d3aA1 ALA 63 H 0.00 0.26 0.04 -0.55 8.40 8.15 2d3aA1 ALA 63 HA -0.04 0.14 0.55 -0.75 4.34 4.23 2d3aA1 ALA 63 HB3 -0.08 0.05 -0.16 -0.04 1.41 1.19 2d3aA1 PRO 64 HA -0.01 0.15 0.64 -0.51 4.44 4.71 2d3aA1 PRO 64 HB2 -0.02 -0.14 0.05 -0.04 2.28 2.13 2d3aA1 PRO 64 HB3 -0.01 0.10 0.10 -0.04 2.02 2.16 2d3aA1 PRO 64 HG2 -0.03 -0.11 0.05 -0.04 2.03 1.89 2d3aA1 PRO 64 HG3 -0.02 0.09 0.07 -0.04 2.03 2.12 2d3aA1 PRO 64 HD2 -0.04 0.40 0.25 -0.04 3.68 4.24 2d3aA1 PRO 64 HD3 -0.03 0.14 0.14 -0.04 3.65 3.86 2d3aA1 GLY 65 H -0.01 0.18 0.13 -0.55 8.43 8.18 2d3aA1 GLY 65 HA2 -0.02 0.06 0.28 -0.51 4.01 3.82 2d3aA1 GLY 65 HA3 -0.01 0.07 0.30 -0.51 4.01 3.86 2d3aA1 GLU 66 H -0.02 0.02 -0.21 -0.55 8.60 7.85 2d3aA1 GLU 66 HA -0.02 0.13 0.44 -0.75 4.29 4.09 2d3aA1 GLU 66 HB2 -0.02 0.03 -0.07 -0.04 2.09 1.99 2d3aA1 GLU 66 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 2d3aA1 GLU 66 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 2d3aA1 GLU 66 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.28 2d3aA1 ASP 67 H -0.03 0.08 -0.43 -0.55 8.40 7.47 2d3aA1 ASP 67 HA -0.04 0.12 0.72 -0.75 4.63 4.68 2d3aA1 ASP 67 HB2 -0.03 -0.01 -0.08 -0.04 2.71 2.55 2d3aA1 ASP 67 HB3 -0.03 -0.01 0.17 -0.04 2.70 2.78 2d3aA1 SER 68 H -0.05 0.14 -0.08 -0.55 8.46 7.92 2d3aA1 SER 68 HA -0.07 0.25 0.05 -0.75 4.49 3.97 2d3aA1 SER 68 HB2 -0.05 -0.22 0.00 -0.04 3.95 3.64 2d3aA1 SER 68 HB3 -0.04 0.24 -0.05 -0.04 3.93 4.05 2d3aA1 GLU 69 H -0.10 0.03 -0.03 -0.55 8.60 7.95 2d3aA1 GLU 69 HA -0.23 0.13 0.46 -0.75 4.29 3.89 2d3aA1 GLU 69 HB2 -0.10 -0.00 0.08 -0.04 2.09 2.03 2d3aA1 GLU 69 HB3 -0.14 0.06 0.01 -0.04 1.99 1.87 2d3aA1 GLU 69 HG2 -0.11 0.00 -0.06 -0.04 2.34 2.14 2d3aA1 GLU 69 HG3 -0.08 -0.08 0.04 -0.04 2.34 2.18 2d3aA1 VAL 70 H -0.56 0.36 0.44 -0.55 8.24 7.92 2d3aA1 VAL 70 HA -0.28 0.21 0.74 -0.75 4.13 4.04 2d3aA1 VAL 70 HB -1.45 -0.07 0.06 -0.04 2.12 0.61 2d3aA1 VAL 70 HG13 -0.29 0.04 -0.07 -0.04 0.97 0.61 2d3aA1 VAL 70 HG23 -0.27 0.02 -0.13 -0.04 0.95 0.52 2d3aA1 ILE 71 H -0.17 0.67 0.33 -0.55 8.25 8.53 2d3aA1 ILE 71 HA -0.08 0.21 0.89 -0.75 4.18 4.45 2d3aA1 ILE 71 HB 0.10 -0.03 -0.02 -0.04 1.89 1.90 2d3aA1 ILE 71 HG12 -0.06 -0.04 -0.26 -0.04 1.49 1.08 2d3aA1 ILE 71 HG13 0.04 0.03 -0.22 -0.04 1.21 1.01 2d3aA1 ILE 71 HG23 0.23 0.02 -0.08 -0.04 0.93 1.05 2d3aA1 ILE 71 HD13 -0.03 -0.00 -0.21 -0.04 0.88 0.60 2d3aA1 LEU 72 H 0.12 1.06 0.44 -0.55 8.37 9.44 2d3aA1 LEU 72 HA 0.15 0.29 1.04 -0.75 4.35 5.08 2d3aA1 LEU 72 HB2 0.27 -0.05 -0.03 -0.04 1.64 1.80 2d3aA1 LEU 72 HB3 0.33 0.02 -0.17 -0.04 1.64 1.78 2d3aA1 LEU 72 HG -0.13 -0.05 -0.42 -0.04 1.64 0.99 2d3aA1 LEU 72 HD13 -0.27 -0.01 -0.33 -0.04 0.93 0.28 2d3aA1 LEU 72 HD23 -0.33 0.01 -0.31 -0.04 0.89 0.22 2d3aA1 TYR 73 H 0.34 0.52 0.29 -0.55 8.29 8.89 2d3aA1 TYR 73 HA 0.12 0.24 0.98 -0.75 4.56 5.15 2d3aA1 TYR 73 HB2 0.29 -0.13 0.11 -0.04 3.06 3.28 2d3aA1 TYR 73 HB3 0.10 0.13 -0.08 -0.04 2.98 3.09 2d3aA1 TYR 73 HD2 -0.02 -0.03 -0.38 -0.04 7.15 6.67 2d3aA1 TYR 73 HE2 -0.36 -0.01 -0.11 -0.04 6.85 6.32 2d3aA1 PRO 74 HA 0.03 0.04 0.40 -0.51 4.44 4.40 2d3aA1 PRO 74 HB2 0.00 0.11 -0.02 -0.04 2.28 2.33 2d3aA1 PRO 74 HB3 -0.08 -0.02 -0.02 -0.04 2.02 1.85 2d3aA1 PRO 74 HG2 0.07 0.22 -0.19 -0.04 2.03 2.09 2d3aA1 PRO 74 HG3 0.10 0.02 -0.08 -0.04 2.03 2.02 2d3aA1 PRO 74 HD2 0.09 0.07 0.15 -0.04 3.68 3.94 2d3aA1 PRO 74 HD3 0.27 0.26 0.14 -0.04 3.65 4.28 2d3aA1 GLN 75 H 0.07 0.53 0.40 -0.55 8.47 8.92 2d3aA1 GLN 75 HA 0.07 0.17 0.89 -0.75 4.36 4.74 2d3aA1 GLN 75 HB2 0.12 0.01 0.02 -0.04 2.15 2.26 2d3aA1 GLN 75 HB3 0.10 -0.09 0.01 -0.04 2.02 2.00 2d3aA1 GLN 75 HG2 0.17 0.30 -0.23 -0.04 2.40 2.60 2d3aA1 GLN 75 HG3 0.13 -0.15 -0.14 -0.04 2.39 2.19 2d3aA1 GLN 75 HE21 0.36 -0.03 -0.10 -0.04 6.97 7.16 2d3aA1 GLN 75 HE22 0.36 -0.05 -0.10 -0.04 7.69 7.86 2d3aA1 ALA 76 H 0.04 0.27 0.31 -0.55 8.40 8.48 2d3aA1 ALA 76 HA -0.12 0.14 0.74 -0.75 4.34 4.35 2d3aA1 ALA 76 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.36 2d3aA1 ILE 77 H -0.35 0.22 0.19 -0.55 8.25 7.76 2d3aA1 ILE 77 HA -0.12 0.32 1.14 -0.75 4.18 4.75 2d3aA1 ILE 77 HB -0.18 -0.00 0.07 -0.04 1.89 1.73 2d3aA1 ILE 77 HG12 -0.09 0.06 -0.13 -0.04 1.49 1.29 2d3aA1 ILE 77 HG13 -0.11 -0.15 -0.33 -0.04 1.21 0.59 2d3aA1 ILE 77 HG23 -0.09 0.02 -0.15 -0.04 0.93 0.67 2d3aA1 ILE 77 HD13 -0.07 0.03 -0.48 -0.04 0.88 0.32 2d3aA1 PHE 78 H 0.10 0.64 0.38 -0.55 8.34 8.91 2d3aA1 PHE 78 HA -0.03 0.23 0.73 -0.75 4.62 4.80 2d3aA1 PHE 78 HB2 0.01 -0.13 0.02 -0.04 3.15 3.01 2d3aA1 PHE 78 HB3 -0.01 0.21 0.19 -0.04 3.06 3.40 2d3aA1 PHE 78 HD2 -0.01 0.08 -0.23 -0.04 7.28 7.07 2d3aA1 PHE 78 HE2 0.02 -0.03 -0.16 -0.04 7.38 7.16 2d3aA1 PHE 78 HZ 0.03 -0.07 -0.17 -0.04 7.32 7.07 2d3aA1 LYS 79 H 0.06 0.43 0.28 -0.55 8.42 8.63 2d3aA1 LYS 79 HA 0.04 0.17 0.77 -0.75 4.32 4.55 2d3aA1 LYS 79 HB2 -0.24 0.10 0.11 -0.04 1.87 1.79 2d3aA1 LYS 79 HB3 -0.09 0.02 -0.02 -0.04 1.79 1.66 2d3aA1 LYS 79 HG2 -0.11 0.02 0.02 -0.04 1.46 1.36 2d3aA1 LYS 79 HG3 -0.09 -0.07 0.03 -0.04 1.46 1.29 2d3aA1 LYS 79 HD2 -0.20 -0.04 0.03 -0.04 1.69 1.43 2d3aA1 LYS 79 HD3 -0.55 0.28 0.09 -0.04 1.68 1.47 2d3aA1 LYS 79 HE2 -0.16 -0.07 0.01 -0.04 2.99 2.74 2d3aA1 LYS 79 HE3 -0.31 -0.04 0.02 -0.04 2.99 2.61 2d3aA1 ASP 80 H 0.13 0.65 0.17 -0.55 8.40 8.79 2d3aA1 ASP 80 HA 0.13 0.14 0.56 -0.75 4.63 4.70 2d3aA1 ASP 80 HB2 0.14 0.03 -0.36 -0.04 2.71 2.48 2d3aA1 ASP 80 HB3 0.13 0.06 -0.11 -0.04 2.70 2.74 2d3aA1 PRO 81 HA -0.40 0.13 0.26 -0.51 4.44 3.92 2d3aA1 PRO 81 HB2 -0.55 -0.01 0.03 -0.04 2.28 1.72 2d3aA1 PRO 81 HB3 -0.20 0.13 0.09 -0.04 2.02 2.00 2d3aA1 PRO 81 HG2 -1.24 -0.01 -0.01 -0.04 2.03 0.72 2d3aA1 PRO 81 HG3 -0.31 0.09 0.01 -0.04 2.03 1.78 2d3aA1 PRO 81 HD2 -0.13 -0.02 0.16 -0.04 3.68 3.65 2d3aA1 PRO 81 HD3 -0.01 0.44 0.29 -0.04 3.65 4.34 2d3aA1 PHE 82 H -0.17 -0.00 -0.33 -0.55 8.34 7.28 2d3aA1 PHE 82 HA -0.04 0.15 0.54 -0.75 4.62 4.53 2d3aA1 PHE 82 HB2 0.04 -0.10 0.05 -0.04 3.15 3.10 2d3aA1 PHE 82 HB3 0.00 0.04 -0.04 -0.04 3.06 3.03 2d3aA1 PHE 82 HD2 0.03 0.00 -0.06 -0.04 7.28 7.21 2d3aA1 PHE 82 HE2 0.03 0.01 -0.11 -0.04 7.38 7.27 2d3aA1 PHE 82 HZ -0.04 0.10 -0.01 -0.04 7.32 7.34 2d3aA1 ARG 83 H 0.21 -0.03 -0.08 -0.55 8.46 8.01 2d3aA1 ARG 83 HA 0.09 0.22 0.57 -0.75 4.34 4.46 2d3aA1 ARG 83 HB2 0.11 -0.00 0.01 -0.04 1.90 1.98 2d3aA1 ARG 83 HB3 0.08 0.02 0.07 -0.04 1.80 1.93 2d3aA1 ARG 83 HG2 0.12 0.05 -0.06 -0.04 1.67 1.73 2d3aA1 ARG 83 HG3 0.17 -0.08 -0.02 -0.04 1.67 1.70 2d3aA1 ARG 83 HD2 0.11 -0.03 -0.06 -0.04 3.22 3.20 2d3aA1 ARG 83 HD3 0.08 0.04 -0.02 -0.04 3.22 3.28 2d3aA1 ARG 84 H 0.06 0.27 -0.31 -0.55 8.46 7.92 2d3aA1 ARG 84 HA 0.13 0.16 0.22 -0.75 4.34 4.09 2d3aA1 ARG 84 HB2 -0.02 0.15 -0.43 -0.04 1.90 1.56 2d3aA1 ARG 84 HB3 0.02 -0.27 0.18 -0.04 1.80 1.68 2d3aA1 ARG 84 HG2 -0.32 -0.04 -0.00 -0.04 1.67 1.26 2d3aA1 ARG 84 HG3 -0.26 0.15 -0.17 -0.04 1.67 1.35 2d3aA1 ARG 84 HD2 -0.11 -0.05 -0.02 -0.04 3.22 2.99 2d3aA1 ARG 84 HD3 -0.31 -0.08 -0.00 -0.04 3.22 2.79 2d3aA1 GLY 85 H 0.08 0.08 0.16 -0.55 8.43 8.20 2d3aA1 GLY 85 HA2 0.05 -0.01 0.39 -0.51 4.01 3.93 2d3aA1 GLY 85 HA3 0.05 -0.04 0.48 -0.51 4.01 3.99 2d3aA1 ASN 86 H 0.04 0.08 0.22 -0.55 8.53 8.31 2d3aA1 ASN 86 HA 0.02 0.27 0.97 -0.75 4.76 5.27 2d3aA1 ASN 86 HB2 0.02 0.04 0.10 -0.04 2.88 2.99 2d3aA1 ASN 86 HB3 0.01 -0.02 0.21 -0.04 2.79 2.94 2d3aA1 ASN 86 HD21 0.01 -0.02 0.02 -0.04 7.03 6.99 2d3aA1 ASN 86 HD22 0.01 0.08 0.04 -0.04 7.74 7.84 2d3aA1 ASN 87 H 0.06 0.48 -0.13 -0.55 8.53 8.40 2d3aA1 ASN 87 HA 0.05 0.07 0.63 -0.75 4.76 4.77 2d3aA1 ASN 87 HB2 0.09 0.03 0.01 -0.04 2.88 2.97 2d3aA1 ASN 87 HB3 0.09 0.03 0.17 -0.04 2.79 3.03 2d3aA1 ASN 87 HD21 0.05 -0.11 -0.02 -0.04 7.03 6.91 2d3aA1 ASN 87 HD22 0.07 0.26 -0.28 -0.04 7.74 7.75 2d3aA1 ILE 88 H 0.08 0.59 0.46 -0.55 8.25 8.83 2d3aA1 ILE 88 HA 0.08 0.18 1.20 -0.75 4.18 4.88 2d3aA1 ILE 88 HB 0.02 0.09 0.09 -0.04 1.89 2.04 2d3aA1 ILE 88 HG12 0.02 0.04 -0.00 -0.04 1.49 1.51 2d3aA1 ILE 88 HG13 0.05 -0.14 0.10 -0.04 1.21 1.18 2d3aA1 ILE 88 HG23 0.01 0.05 -0.21 -0.04 0.93 0.74 2d3aA1 ILE 88 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 2d3aA1 LEU 89 H 0.12 0.82 0.33 -0.55 8.37 9.10 2d3aA1 LEU 89 HA 0.08 0.14 0.96 -0.75 4.35 4.78 2d3aA1 LEU 89 HB2 0.20 -0.02 0.01 -0.04 1.64 1.79 2d3aA1 LEU 89 HB3 0.04 -0.01 0.02 -0.04 1.64 1.65 2d3aA1 LEU 89 HG 0.16 -0.01 -0.28 -0.04 1.64 1.46 2d3aA1 LEU 89 HD13 0.14 0.00 -0.06 -0.04 0.93 0.98 2d3aA1 LEU 89 HD23 0.23 -0.01 -0.07 -0.04 0.89 1.00 2d3aA1 VAL 90 H 0.01 0.54 0.27 -0.55 8.24 8.52 2d3aA1 VAL 90 HA -0.01 0.39 1.14 -0.75 4.13 4.89 2d3aA1 VAL 90 HB -0.39 -0.06 0.03 -0.04 2.12 1.66 2d3aA1 VAL 90 HG13 -0.32 0.01 -0.16 -0.04 0.97 0.46 2d3aA1 VAL 90 HG23 -0.18 -0.00 -0.34 -0.04 0.95 0.39 2d3aA1 MET 91 H 0.14 0.45 0.28 -0.55 8.47 8.79 2d3aA1 MET 91 HA 0.08 0.11 0.75 -0.75 4.52 4.71 2d3aA1 MET 91 HB2 0.26 0.03 0.10 -0.04 2.15 2.50 2d3aA1 MET 91 HB3 0.22 -0.11 0.18 -0.04 2.03 2.27 2d3aA1 MET 91 HG2 0.25 -0.00 0.04 -0.04 2.63 2.88 2d3aA1 MET 91 HG3 0.18 0.05 -0.07 -0.04 2.56 2.67 2d3aA1 MET 91 HE3 -0.09 0.03 -0.02 -0.04 2.10 1.97 2d3aA1 CYS 92 H 0.13 0.44 0.37 -0.55 8.50 8.90 2d3aA1 CYS 92 HA 0.14 0.34 1.18 -0.75 4.58 5.50 2d3aA1 CYS 92 HB2 0.27 0.05 -0.11 -0.04 2.97 3.13 2d3aA1 CYS 92 HB3 0.22 -0.19 -0.01 -0.04 2.97 2.94 2d3aA1 ASP 93 H 0.17 0.33 0.31 -0.55 8.40 8.66 2d3aA1 ASP 93 HA -0.04 -0.01 0.63 -0.75 4.63 4.46 2d3aA1 ASP 93 HB2 0.17 0.13 -0.06 -0.04 2.71 2.92 2d3aA1 ASP 93 HB3 0.29 -0.01 0.06 -0.04 2.70 3.01 2d3aA1 CYS 94 H -0.28 0.06 0.24 -0.55 8.50 7.97 2d3aA1 CYS 94 HA -0.15 0.56 1.34 -0.75 4.58 5.58 2d3aA1 CYS 94 HB2 -0.13 -0.07 0.10 -0.04 2.97 2.83 2d3aA1 CYS 94 HB3 -0.12 0.01 -0.01 -0.04 2.97 2.82 2d3aA1 TYR 95 H -0.13 0.51 0.39 -0.55 8.29 8.50 2d3aA1 TYR 95 HA -0.23 0.15 1.11 -0.75 4.56 4.84 2d3aA1 TYR 95 HB2 -0.39 -0.03 -0.08 -0.04 3.06 2.52 2d3aA1 TYR 95 HB3 -0.25 0.05 -0.15 -0.04 2.98 2.59 2d3aA1 TYR 95 HD2 -0.69 0.06 -0.57 -0.04 7.15 5.90 2d3aA1 TYR 95 HE2 -0.42 -0.01 -0.13 -0.04 6.85 6.26 2d3aA1 THR 96 H -0.03 0.67 0.26 -0.55 8.28 8.63 2d3aA1 THR 96 HA -0.07 0.18 0.69 -0.75 4.39 4.43 2d3aA1 THR 96 HB -0.04 0.03 0.18 -0.04 4.32 4.45 2d3aA1 THR 96 HG23 -0.06 0.05 0.03 -0.04 1.22 1.21 2d3aA1 PRO 97 HA 0.00 0.13 0.40 -0.51 4.44 4.46 2d3aA1 PRO 97 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.24 2d3aA1 PRO 97 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 2d3aA1 PRO 97 HG2 -0.05 0.02 0.08 -0.04 2.03 2.04 2d3aA1 PRO 97 HG3 -0.07 0.10 0.04 -0.04 2.03 2.06 2d3aA1 PRO 97 HD2 -0.04 0.04 0.22 -0.04 3.68 3.86 2d3aA1 PRO 97 HD3 -0.07 0.25 0.30 -0.04 3.65 4.08 2d3aA1 ALA 98 H -0.01 0.06 -0.28 -0.55 8.40 7.61 2d3aA1 ALA 98 HA -0.00 0.15 0.52 -0.75 4.34 4.26 2d3aA1 ALA 98 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 2d3aA1 GLY 99 H 0.02 0.50 -0.56 -0.55 8.43 7.84 2d3aA1 GLY 99 HA2 0.01 0.06 0.19 -0.51 4.01 3.75 2d3aA1 GLY 99 HA3 0.01 0.11 0.48 -0.51 4.01 4.09 2d3aA1 GLU 100 H -0.00 -0.05 -0.26 -0.55 8.60 7.74 2d3aA1 GLU 100 HA -0.05 0.19 0.64 -0.75 4.29 4.31 2d3aA1 GLU 100 HB2 -0.05 -0.15 0.02 -0.04 2.09 1.87 2d3aA1 GLU 100 HB3 -0.07 0.16 -0.00 -0.04 1.99 2.04 2d3aA1 GLU 100 HG2 -0.02 -0.05 -0.11 -0.04 2.34 2.12 2d3aA1 GLU 100 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.24 2d3aA1 PRO 101 HA -0.61 0.21 0.88 -0.51 4.44 4.41 2d3aA1 PRO 101 HB2 -0.37 0.11 0.10 -0.04 2.28 2.08 2d3aA1 PRO 101 HB3 -0.68 -0.03 0.16 -0.04 2.02 1.42 2d3aA1 PRO 101 HG2 -0.32 0.03 0.13 -0.04 2.03 1.84 2d3aA1 PRO 101 HG3 -1.22 -0.01 0.10 -0.04 2.03 0.85 2d3aA1 PRO 101 HD2 -0.24 0.04 0.26 -0.04 3.68 3.70 2d3aA1 PRO 101 HD3 -0.45 0.21 0.21 -0.04 3.65 3.58 2d3aA1 ILE 102 H -0.32 0.36 0.27 -0.55 8.25 8.01 2d3aA1 ILE 102 HA -0.11 0.14 0.53 -0.75 4.18 3.99 2d3aA1 ILE 102 HB -0.08 0.05 0.11 -0.04 1.89 1.93 2d3aA1 ILE 102 HG12 -0.22 0.14 -0.10 -0.04 1.49 1.28 2d3aA1 ILE 102 HG13 -0.14 -0.25 -0.03 -0.04 1.21 0.75 2d3aA1 ILE 102 HG23 -0.12 0.00 -0.07 -0.04 0.93 0.71 2d3aA1 ILE 102 HD13 -0.04 0.02 -0.08 -0.04 0.88 0.75 2d3aA1 PRO 103 HA -0.04 0.11 0.29 -0.51 4.44 4.29 2d3aA1 PRO 103 HB2 -0.02 0.06 -0.01 -0.04 2.28 2.27 2d3aA1 PRO 103 HB3 -0.02 0.03 0.11 -0.04 2.02 2.11 2d3aA1 PRO 103 HG2 -0.02 0.06 0.09 -0.04 2.03 2.12 2d3aA1 PRO 103 HG3 -0.03 0.04 0.12 -0.04 2.03 2.12 2d3aA1 PRO 103 HD2 -0.05 0.12 0.20 -0.04 3.68 3.91 2d3aA1 PRO 103 HD3 -0.06 0.13 0.26 -0.04 3.65 3.93 2d3aA1 THR 104 H -0.05 0.04 -0.45 -0.55 8.28 7.27 2d3aA1 THR 104 HA -0.00 0.20 0.62 -0.75 4.39 4.46 2d3aA1 THR 104 HB -0.01 0.01 0.06 -0.04 4.32 4.34 2d3aA1 THR 104 HG23 0.01 0.03 -0.05 -0.04 1.22 1.16 2d3aA1 ASN 105 H -0.10 0.53 -0.24 -0.55 8.53 8.18 2d3aA1 ASN 105 HA -0.11 0.02 0.84 -0.75 4.76 4.76 2d3aA1 ASN 105 HB2 -0.27 0.00 0.27 -0.04 2.88 2.85 2d3aA1 ASN 105 HB3 -0.24 0.23 0.27 -0.04 2.79 3.00 2d3aA1 ASN 105 HD21 -0.49 -0.01 0.05 -0.04 7.03 6.55 2d3aA1 ASN 105 HD22 -0.90 0.47 0.23 -0.04 7.74 7.50 2d3aA1 LYS 106 H -0.00 0.27 0.17 -0.55 8.42 8.31 2d3aA1 LYS 106 HA 0.03 0.24 0.83 -0.75 4.32 4.65 2d3aA1 LYS 106 HB2 0.24 -0.05 0.03 -0.04 1.87 2.05 2d3aA1 LYS 106 HB3 0.13 -0.03 0.09 -0.04 1.79 1.94 2d3aA1 LYS 106 HG2 0.07 0.13 -0.15 -0.04 1.46 1.46 2d3aA1 LYS 106 HG3 0.13 0.01 0.04 -0.04 1.46 1.60 2d3aA1 LYS 106 HD2 0.06 -0.06 0.02 -0.04 1.69 1.67 2d3aA1 LYS 106 HD3 0.04 0.08 -0.17 -0.04 1.68 1.58 2d3aA1 LYS 106 HE2 0.03 0.12 0.01 -0.04 2.99 3.12 2d3aA1 LYS 106 HE3 0.06 -0.03 0.03 -0.04 2.99 3.01 2d3aA1 ARG 107 H -0.24 0.11 0.00 -0.55 8.46 7.78 2d3aA1 ARG 107 HA -0.79 0.09 0.53 -0.75 4.34 3.42 2d3aA1 ARG 107 HB2 -0.83 0.04 0.12 -0.04 1.90 1.19 2d3aA1 ARG 107 HB3 -0.25 0.01 0.05 -0.04 1.80 1.57 2d3aA1 ARG 107 HG2 -0.22 -0.02 -0.07 -0.04 1.67 1.31 2d3aA1 ARG 107 HG3 -0.92 -0.01 0.03 -0.04 1.67 0.73 2d3aA1 ARG 107 HD2 -0.09 0.06 -0.08 -0.04 3.22 3.06 2d3aA1 ARG 107 HD3 -0.03 0.02 -0.10 -0.04 3.22 3.07 2d3aA1 TYR 108 H 0.01 0.13 -0.26 -0.55 8.29 7.63 2d3aA1 TYR 108 HA 0.00 0.09 0.29 -0.75 4.56 4.18 2d3aA1 TYR 108 HB2 -0.10 0.01 0.08 -0.04 3.06 3.01 2d3aA1 TYR 108 HB3 -0.06 0.07 0.09 -0.04 2.98 3.03 2d3aA1 TYR 108 HD2 0.10 -0.01 -0.06 -0.04 7.15 7.15 2d3aA1 TYR 108 HE2 0.08 0.02 -0.01 -0.04 6.85 6.90 2d3aA1 SER 109 H 0.12 0.20 -0.14 -0.55 8.46 8.10 2d3aA1 SER 109 HA -0.03 0.06 0.39 -0.75 4.49 4.16 2d3aA1 SER 109 HB2 0.03 0.06 0.02 -0.04 3.95 4.03 2d3aA1 SER 109 HB3 0.02 0.01 0.02 -0.04 3.93 3.94 2d3aA1 ALA 110 H 0.02 0.27 -0.40 -0.55 8.40 7.74 2d3aA1 ALA 110 HA 0.00 -0.00 0.31 -0.75 4.34 3.90 2d3aA1 ALA 110 HB3 0.22 0.03 0.12 -0.04 1.41 1.75 2d3aA1 ALA 111 H 0.00 0.60 -0.15 -0.55 8.40 8.30 2d3aA1 ALA 111 HA 0.20 -0.05 0.35 -0.75 4.34 4.09 2d3aA1 ALA 111 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2d3aA1 LYS 112 H -0.15 0.55 -0.05 -0.55 8.42 8.22 2d3aA1 LYS 112 HA -0.08 -0.01 0.48 -0.75 4.32 3.96 2d3aA1 LYS 112 HB2 -0.14 0.20 0.26 -0.04 1.87 2.14 2d3aA1 LYS 112 HB3 -0.08 -0.04 0.03 -0.04 1.79 1.66 2d3aA1 LYS 112 HG2 -0.22 -0.03 0.07 -0.04 1.46 1.24 2d3aA1 LYS 112 HG3 -0.41 0.01 0.02 -0.04 1.46 1.04 2d3aA1 LYS 112 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.59 2d3aA1 LYS 112 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.59 2d3aA1 LYS 112 HE2 -0.03 0.02 0.02 -0.04 2.99 2.95 2d3aA1 LYS 112 HE3 0.01 -0.01 0.00 -0.04 2.99 2.94 2d3aA1 ILE 113 H -0.08 0.53 -0.08 -0.55 8.25 8.07 2d3aA1 ILE 113 HA -0.08 -0.03 0.38 -0.75 4.18 3.70 2d3aA1 ILE 113 HB -0.34 0.10 0.15 -0.04 1.89 1.77 2d3aA1 ILE 113 HG12 -0.07 -0.05 0.03 -0.04 1.49 1.36 2d3aA1 ILE 113 HG13 -0.08 0.12 0.07 -0.04 1.21 1.28 2d3aA1 ILE 113 HG23 -0.28 -0.00 -0.06 -0.04 0.93 0.54 2d3aA1 ILE 113 HD13 -0.09 -0.02 -0.07 -0.04 0.88 0.66 2d3aA1 PHE 114 H 0.05 0.47 -0.17 -0.55 8.34 8.14 2d3aA1 PHE 114 HA 0.10 0.05 0.50 -0.75 4.62 4.51 2d3aA1 PHE 114 HB2 0.08 0.07 0.14 -0.04 3.15 3.39 2d3aA1 PHE 114 HB3 0.11 -0.08 0.13 -0.04 3.06 3.18 2d3aA1 PHE 114 HD2 0.14 0.08 -0.06 -0.04 7.28 7.40 2d3aA1 PHE 114 HE2 0.27 0.00 -0.06 -0.04 7.38 7.55 2d3aA1 PHE 114 HZ 0.06 0.02 -0.40 -0.04 7.32 6.96 2d3aA1 SER 115 H 0.09 0.41 -0.26 -0.55 8.46 8.16 2d3aA1 SER 115 HA 0.10 0.04 0.67 -0.75 4.49 4.54 2d3aA1 SER 115 HB2 0.03 0.17 0.27 -0.04 3.95 4.37 2d3aA1 SER 115 HB3 0.04 -0.09 -0.00 -0.04 3.93 3.83 2d3aA1 SER 116 H 0.03 0.56 0.14 -0.55 8.46 8.64 2d3aA1 SER 116 HA 0.03 0.02 0.51 -0.75 4.49 4.30 2d3aA1 SER 116 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 2d3aA1 SER 116 HB3 0.00 0.19 0.22 -0.04 3.93 4.30 2d3aA1 PRO 117 HA 0.05 0.16 0.26 -0.51 4.44 4.40 2d3aA1 PRO 117 HB2 0.03 0.01 0.04 -0.04 2.28 2.31 2d3aA1 PRO 117 HB3 0.03 0.05 0.13 -0.04 2.02 2.18 2d3aA1 PRO 117 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 2d3aA1 PRO 117 HG3 0.03 0.10 0.14 -0.04 2.03 2.26 2d3aA1 PRO 117 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 2d3aA1 PRO 117 HD3 0.03 0.11 0.29 -0.04 3.65 4.03 2d3aA1 GLU 118 H 0.04 0.14 -0.09 -0.55 8.60 8.14 2d3aA1 GLU 118 HA 0.03 0.11 0.63 -0.75 4.29 4.31 2d3aA1 GLU 118 HB2 0.03 0.05 0.08 -0.04 2.09 2.21 2d3aA1 GLU 118 HB3 0.03 -0.01 0.07 -0.04 1.99 2.04 2d3aA1 GLU 118 HG2 0.04 0.04 -0.24 -0.04 2.34 2.15 2d3aA1 GLU 118 HG3 0.03 0.08 -0.07 -0.04 2.34 2.34 2d3aA1 VAL 119 H 0.06 0.32 -0.18 -0.55 8.24 7.89 2d3aA1 VAL 119 HA 0.10 0.06 0.71 -0.75 4.13 4.25 2d3aA1 VAL 119 HB 0.08 0.35 0.17 -0.04 2.12 2.68 2d3aA1 VAL 119 HG13 0.15 -0.02 -0.09 -0.04 0.97 0.97 2d3aA1 VAL 119 HG23 0.03 -0.04 -0.01 -0.04 0.95 0.90 2d3aA1 ALA 120 H 0.10 0.49 -0.01 -0.55 8.40 8.43 2d3aA1 ALA 120 HA 0.14 0.01 0.42 -0.75 4.34 4.16 2d3aA1 ALA 120 HB3 0.09 0.06 0.09 -0.04 1.41 1.61 2d3aA1 ALA 121 H 0.06 0.38 -0.34 -0.55 8.40 7.96 2d3aA1 ALA 121 HA 0.03 0.03 0.49 -0.75 4.34 4.14 2d3aA1 ALA 121 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 2d3aA1 GLU 122 H 0.05 0.28 -0.32 -0.55 8.60 8.06 2d3aA1 GLU 122 HA -0.02 -0.03 0.54 -0.75 4.29 4.03 2d3aA1 GLU 122 HB2 0.06 0.21 0.21 -0.04 2.09 2.54 2d3aA1 GLU 122 HB3 0.02 -0.16 0.09 -0.04 1.99 1.90 2d3aA1 GLU 122 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 2d3aA1 GLU 122 HG3 0.04 0.07 0.11 -0.04 2.34 2.52 2d3aA1 GLU 123 H 0.06 0.30 -0.41 -0.55 8.60 8.01 2d3aA1 GLU 123 HA 0.11 0.05 0.36 -0.75 4.29 4.05 2d3aA1 GLU 123 HB2 0.02 0.15 -0.13 -0.04 2.09 2.09 2d3aA1 GLU 123 HB3 -0.09 -0.06 0.02 -0.04 1.99 1.82 2d3aA1 GLU 123 HG2 0.20 -0.02 -0.02 -0.04 2.34 2.46 2d3aA1 GLU 123 HG3 0.11 0.04 0.05 -0.04 2.34 2.49 2d3aA1 PRO 124 HA -0.14 0.24 0.58 -0.51 4.44 4.60 2d3aA1 PRO 124 HB2 0.15 0.02 -0.02 -0.04 2.28 2.40 2d3aA1 PRO 124 HB3 0.21 0.00 0.02 -0.04 2.02 2.22 2d3aA1 PRO 124 HG2 0.57 -0.09 0.10 -0.04 2.03 2.57 2d3aA1 PRO 124 HG3 0.41 0.05 0.03 -0.04 2.03 2.48 2d3aA1 PRO 124 HD2 0.25 0.01 0.17 -0.04 3.68 4.07 2d3aA1 PRO 124 HD3 0.20 0.25 0.10 -0.04 3.65 4.16 2d3aA1 TRP 125 H -0.14 0.69 0.44 -0.55 7.97 8.42 2d3aA1 TRP 125 HA -0.10 0.17 0.76 -0.75 4.62 4.69 2d3aA1 TRP 125 HB2 -0.19 0.03 0.17 -0.04 3.23 3.20 2d3aA1 TRP 125 HB3 -0.12 -0.05 -0.10 -0.04 3.23 2.92 2d3aA1 TRP 125 HD1 -0.05 0.10 -0.62 -0.04 7.22 6.60 2d3aA1 TRP 125 HE1 -0.01 -0.03 -0.11 -0.04 10.20 10.01 2d3aA1 TRP 125 HE3 -0.06 -0.05 -0.11 -0.04 7.59 7.32 2d3aA1 TRP 125 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 2d3aA1 TRP 125 HZ3 -0.01 -0.03 -0.07 -0.04 7.13 6.99 2d3aA1 TRP 125 HH2 -0.00 -0.02 -0.04 -0.04 7.19 7.09 2d3aA1 TYR 126 H 0.16 0.62 0.35 -0.55 8.29 8.87 2d3aA1 TYR 126 HA 0.13 0.43 1.11 -0.75 4.56 5.48 2d3aA1 TYR 126 HB2 0.03 -0.03 0.14 -0.04 3.06 3.16 2d3aA1 TYR 126 HB3 0.04 -0.00 0.02 -0.04 2.98 2.99 2d3aA1 TYR 126 HD2 0.09 0.10 -0.02 -0.04 7.15 7.28 2d3aA1 TYR 126 HE2 0.06 -0.04 -0.04 -0.04 6.85 6.79 2d3aA1 GLY 127 H 0.09 0.64 0.19 -0.55 8.43 8.80 2d3aA1 GLY 127 HA2 -0.01 0.52 0.73 -0.51 4.01 4.73 2d3aA1 GLY 127 HA3 -0.06 -0.10 0.27 -0.51 4.01 3.61 2d3aA1 ILE 128 H -0.01 0.44 0.15 -0.55 8.25 8.29 2d3aA1 ILE 128 HA -0.02 0.40 1.37 -0.75 4.18 5.18 2d3aA1 ILE 128 HB -0.09 0.14 0.02 -0.04 1.89 1.92 2d3aA1 ILE 128 HG12 -0.18 -0.08 -0.05 -0.04 1.49 1.14 2d3aA1 ILE 128 HG13 -0.14 -0.11 -0.12 -0.04 1.21 0.79 2d3aA1 ILE 128 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.71 2d3aA1 ILE 128 HD13 -0.20 0.04 -0.28 -0.04 0.88 0.40 2d3aA1 GLU 129 H -0.05 0.80 0.14 -0.55 8.60 8.94 2d3aA1 GLU 129 HA -0.13 0.11 0.75 -0.75 4.29 4.27 2d3aA1 GLU 129 HB2 -0.08 -0.04 0.18 -0.04 2.09 2.10 2d3aA1 GLU 129 HB3 -0.13 -0.00 -0.07 -0.04 1.99 1.75 2d3aA1 GLU 129 HG2 0.01 -0.02 -0.18 -0.04 2.34 2.11 2d3aA1 GLU 129 HG3 0.03 0.02 -0.20 -0.04 2.34 2.16 2d3aA1 GLN 130 H -0.46 0.61 0.30 -0.55 8.47 8.38 2d3aA1 GLN 130 HA -0.26 0.16 0.70 -0.75 4.36 4.20 2d3aA1 GLN 130 HB2 -0.55 -0.05 0.03 -0.04 2.15 1.54 2d3aA1 GLN 130 HB3 -1.70 -0.07 0.20 -0.04 2.02 0.41 2d3aA1 GLN 130 HG2 -0.20 -0.10 -0.07 -0.04 2.40 1.99 2d3aA1 GLN 130 HG3 -0.05 0.02 -0.32 -0.04 2.39 2.00 2d3aA1 GLN 130 HE21 -0.03 0.31 0.21 -0.04 6.97 7.42 2d3aA1 GLN 130 HE22 0.11 0.39 0.06 -0.04 7.69 8.21 2d3aA1 GLU 131 H -0.13 0.54 0.43 -0.55 8.60 8.90 2d3aA1 GLU 131 HA -0.10 0.26 1.07 -0.75 4.29 4.76 2d3aA1 GLU 131 HB2 -0.11 0.19 0.32 -0.04 2.09 2.44 2d3aA1 GLU 131 HB3 -0.10 -0.01 0.14 -0.04 1.99 1.98 2d3aA1 GLU 131 HG2 -0.11 -0.01 -0.04 -0.04 2.34 2.14 2d3aA1 GLU 131 HG3 -0.18 -0.03 -0.14 -0.04 2.34 1.95 2d3aA1 TYR 132 H -0.41 0.51 0.39 -0.55 8.29 8.22 2d3aA1 TYR 132 HA -0.10 0.17 0.52 -0.75 4.56 4.40 2d3aA1 TYR 132 HB2 -0.42 0.02 0.09 -0.04 3.06 2.71 2d3aA1 TYR 132 HB3 -0.03 0.10 -0.12 -0.04 2.98 2.88 2d3aA1 TYR 132 HD2 -0.06 0.07 -0.40 -0.04 7.15 6.72 2d3aA1 TYR 132 HE2 0.11 -0.03 -0.22 -0.04 6.85 6.67 2d3aA1 THR 133 H -0.07 0.48 0.30 -0.55 8.28 8.44 2d3aA1 THR 133 HA -0.11 0.23 1.13 -0.75 4.39 4.88 2d3aA1 THR 133 HB -0.18 -0.09 0.02 -0.04 4.32 4.03 2d3aA1 THR 133 HG23 -0.28 0.04 -0.18 -0.04 1.22 0.75 2d3aA1 LEU 134 H -0.01 0.71 0.36 -0.55 8.37 8.88 2d3aA1 LEU 134 HA -0.04 0.23 0.90 -0.75 4.35 4.68 2d3aA1 LEU 134 HB2 0.08 0.07 0.23 -0.04 1.64 1.98 2d3aA1 LEU 134 HB3 0.00 -0.04 0.05 -0.04 1.64 1.61 2d3aA1 LEU 134 HG 0.20 0.02 -0.04 -0.04 1.64 1.78 2d3aA1 LEU 134 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 2d3aA1 LEU 134 HD23 0.05 -0.00 -0.14 -0.04 0.89 0.77 2d3aA1 LEU 135 H -0.10 0.86 0.37 -0.55 8.37 8.95 2d3aA1 LEU 135 HA -0.22 0.11 0.83 -0.75 4.35 4.31 2d3aA1 LEU 135 HB2 -0.11 -0.10 -0.20 -0.04 1.64 1.19 2d3aA1 LEU 135 HB3 -0.13 0.00 -0.33 -0.04 1.64 1.14 2d3aA1 LEU 135 HG -0.18 0.02 -0.44 -0.04 1.64 1.00 2d3aA1 LEU 135 HD13 -0.12 0.00 -0.21 -0.04 0.93 0.55 2d3aA1 LEU 135 HD23 -0.36 0.06 -0.39 -0.04 0.89 0.16 2d3aA1 GLN 136 H -0.10 0.88 0.15 -0.55 8.47 8.85 2d3aA1 GLN 136 HA -0.04 0.05 0.73 -0.75 4.36 4.34 2d3aA1 GLN 136 HB2 0.01 -0.10 0.12 -0.04 2.15 2.14 2d3aA1 GLN 136 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 2d3aA1 GLN 136 HG2 -0.03 -0.04 0.03 -0.04 2.40 2.32 2d3aA1 GLN 136 HG3 -0.06 0.01 -0.12 -0.04 2.39 2.18 2d3aA1 GLN 136 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 2d3aA1 GLN 136 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 2d3aA1 LYS 137 H -0.04 0.25 0.26 -0.55 8.42 8.34 2d3aA1 LYS 137 HA -0.04 0.01 0.45 -0.75 4.32 3.99 2d3aA1 LYS 137 HB2 -0.04 0.22 0.16 -0.04 1.87 2.17 2d3aA1 LYS 137 HB3 -0.03 -0.01 0.14 -0.04 1.79 1.86 2d3aA1 LYS 137 HG2 -0.03 -0.04 -0.07 -0.04 1.46 1.29 2d3aA1 LYS 137 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.36 2d3aA1 LYS 137 HD2 -0.03 0.12 -0.00 -0.04 1.69 1.73 2d3aA1 LYS 137 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 2d3aA1 LYS 137 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.91 2d3aA1 LYS 137 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2d3aA1 ASP 138 H -0.03 0.16 0.11 -0.55 8.40 8.10 2d3aA1 ASP 138 HA -0.02 0.02 0.39 -0.75 4.63 4.26 2d3aA1 ASP 138 HB2 -0.02 0.25 0.13 -0.04 2.71 3.03 2d3aA1 ASP 138 HB3 -0.02 -0.01 0.00 -0.04 2.70 2.62 2d3aA1 THR 139 H -0.01 0.44 -0.29 -0.55 8.28 7.87 2d3aA1 THR 139 HA -0.03 0.15 0.73 -0.75 4.39 4.48 2d3aA1 THR 139 HB -0.03 -0.01 0.06 -0.04 4.32 4.30 2d3aA1 THR 139 HG23 -0.04 0.01 0.00 -0.04 1.22 1.15 2d3aA1 ASN 140 H -0.01 0.19 -0.27 -0.55 8.53 7.90 2d3aA1 ASN 140 HA -0.03 0.05 0.18 -0.75 4.76 4.20 2d3aA1 ASN 140 HB2 0.01 0.13 -0.35 -0.04 2.88 2.63 2d3aA1 ASN 140 HB3 -0.01 0.00 0.16 -0.04 2.79 2.90 2d3aA1 ASN 140 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.87 2d3aA1 ASN 140 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.67 2d3aA1 TRP 141 H 0.09 0.05 -0.18 -0.55 7.97 7.38 2d3aA1 TRP 141 HA -0.31 0.23 0.66 -0.75 4.62 4.45 2d3aA1 TRP 141 HB2 -0.14 0.02 -0.14 -0.04 3.23 2.94 2d3aA1 TRP 141 HB3 -0.15 -0.06 -0.05 -0.04 3.23 2.92 2d3aA1 TRP 141 HD1 -0.03 0.03 -0.43 -0.04 7.22 6.75 2d3aA1 TRP 141 HE1 -0.02 0.44 0.08 -0.04 10.20 10.66 2d3aA1 TRP 141 HE3 -0.19 0.09 -0.01 -0.04 7.59 7.44 2d3aA1 TRP 141 HZ2 -0.76 0.12 -0.01 -0.04 7.44 6.76 2d3aA1 TRP 141 HZ3 -0.08 -0.00 0.03 -0.04 7.13 7.03 2d3aA1 TRP 141 HH2 -0.00 -0.03 -0.01 -0.04 7.19 7.10 2d3aA1 PRO 142 HA -0.58 0.14 0.46 -0.51 4.44 3.95 2d3aA1 PRO 142 HB2 -3.15 0.03 0.01 -0.04 2.28 -0.87 2d3aA1 PRO 142 HB3 -1.22 0.11 0.10 -0.04 2.02 0.97 2d3aA1 PRO 142 HG2 -3.52 0.06 0.04 -0.04 2.03 -1.44 2d3aA1 PRO 142 HG3 -1.37 0.03 0.01 -0.04 2.03 0.66 2d3aA1 PRO 142 HD2 -2.82 0.11 0.14 -0.04 3.68 1.07 2d3aA1 PRO 142 HD3 -1.49 0.17 0.22 -0.04 3.65 2.50 2d3aA1 LEU 143 H -0.25 0.60 0.13 -0.55 8.37 8.31 2d3aA1 LEU 143 HA -0.11 -0.04 0.33 -0.75 4.35 3.79 2d3aA1 LEU 143 HB2 -0.03 0.10 -0.00 -0.04 1.64 1.66 2d3aA1 LEU 143 HB3 0.07 -0.02 -0.14 -0.04 1.64 1.50 2d3aA1 LEU 143 HG -0.02 0.02 -0.16 -0.04 1.64 1.44 2d3aA1 LEU 143 HD13 0.10 -0.01 -0.18 -0.04 0.93 0.80 2d3aA1 LEU 143 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2d3aA1 GLY 144 H -0.15 0.07 0.12 -0.55 8.43 7.92 2d3aA1 GLY 144 HA2 -0.50 -0.05 0.26 -0.51 4.01 3.21 2d3aA1 GLY 144 HA3 -1.55 0.04 0.31 -0.51 4.01 2.30 2d3aA1 TRP 145 H 0.09 0.53 -0.49 -0.55 7.97 7.55 2d3aA1 TRP 145 HA -0.21 0.12 0.73 -0.75 4.62 4.50 2d3aA1 TRP 145 HB2 -0.44 0.06 -0.04 -0.04 3.23 2.76 2d3aA1 TRP 145 HB3 -0.26 0.12 -0.05 -0.04 3.23 3.00 2d3aA1 TRP 145 HD1 -0.42 0.03 -0.47 -0.04 7.22 6.32 2d3aA1 TRP 145 HE1 -0.40 0.30 -0.06 -0.04 10.20 10.01 2d3aA1 TRP 145 HE3 -1.13 0.12 0.09 -0.04 7.59 6.64 2d3aA1 TRP 145 HZ2 -0.90 -0.03 -0.00 -0.04 7.44 6.47 2d3aA1 TRP 145 HZ3 -0.72 -0.03 -0.01 -0.04 7.13 6.34 2d3aA1 TRP 145 HH2 -2.10 -0.03 -0.05 -0.04 7.19 4.97 2d3aA1 PRO 146 HA 0.07 -0.00 0.46 -0.51 4.44 4.46 2d3aA1 PRO 146 HB2 0.04 0.08 -0.16 -0.04 2.28 2.20 2d3aA1 PRO 146 HB3 0.03 -0.01 -0.01 -0.04 2.02 1.99 2d3aA1 PRO 146 HG2 0.07 -0.08 -0.26 -0.04 2.03 1.72 2d3aA1 PRO 146 HG3 0.03 0.05 -0.09 -0.04 2.03 1.97 2d3aA1 PRO 146 HD2 -0.01 0.09 -0.16 -0.04 3.68 3.56 2d3aA1 PRO 146 HD3 -0.04 0.18 0.01 -0.04 3.65 3.77 2d3aA1 ILE 147 H 0.02 0.06 0.09 -0.55 8.25 7.87 2d3aA1 ILE 147 HA -0.22 0.07 0.37 -0.75 4.18 3.64 2d3aA1 ILE 147 HB -0.09 -0.02 0.08 -0.04 1.89 1.82 2d3aA1 ILE 147 HG12 -0.00 0.02 0.02 -0.04 1.49 1.49 2d3aA1 ILE 147 HG13 0.03 -0.01 0.10 -0.04 1.21 1.29 2d3aA1 ILE 147 HG23 -0.21 0.01 -0.02 -0.04 0.93 0.67 2d3aA1 ILE 147 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.83 2d3aA1 GLY 148 H -0.99 0.12 0.16 -0.55 8.43 7.18 2d3aA1 GLY 148 HA2 -0.65 0.01 0.33 -0.51 4.01 3.18 2d3aA1 GLY 148 HA3 -0.30 -0.00 0.47 -0.51 4.01 3.67 2d3aA1 GLY 149 H -0.06 0.50 -0.13 -0.55 8.43 8.20 2d3aA1 GLY 149 HA2 -0.06 0.06 0.50 -0.51 4.01 3.99 2d3aA1 GLY 149 HA3 0.01 -0.02 0.22 -0.51 4.01 3.71 2d3aA1 PHE 150 H 0.20 0.19 0.17 -0.55 8.34 8.35 2d3aA1 PHE 150 HA -0.25 0.23 0.98 -0.75 4.62 4.83 2d3aA1 PHE 150 HB2 0.12 -0.07 0.01 -0.04 3.15 3.16 2d3aA1 PHE 150 HB3 0.04 0.15 0.02 -0.04 3.06 3.23 2d3aA1 PHE 150 HD2 -0.00 0.00 -0.06 -0.04 7.28 7.18 2d3aA1 PHE 150 HE2 0.34 0.00 -0.08 -0.04 7.38 7.60 2d3aA1 PHE 150 HZ 0.39 -0.03 -0.07 -0.04 7.32 7.57 2d3aA1 PRO 151 HA -0.05 0.04 0.69 -0.51 4.44 4.62 2d3aA1 PRO 151 HB2 -0.05 0.07 0.13 -0.04 2.28 2.39 2d3aA1 PRO 151 HB3 -0.29 0.06 0.14 -0.04 2.02 1.90 2d3aA1 PRO 151 HG2 -0.89 0.09 0.03 -0.04 2.03 1.22 2d3aA1 PRO 151 HG3 -1.76 0.06 0.03 -0.04 2.03 0.32 2d3aA1 PRO 151 HD2 -1.81 0.07 0.21 -0.04 3.68 2.11 2d3aA1 PRO 151 HD3 -1.89 0.13 0.19 -0.04 3.65 2.04 2d3aA1 GLY 152 H 0.14 0.04 0.15 -0.55 8.43 8.22 2d3aA1 GLY 152 HA2 0.10 0.03 0.52 -0.51 4.01 4.15 2d3aA1 GLY 152 HA3 0.12 -0.02 0.34 -0.51 4.01 3.94 2d3aA1 PRO 153 HA -0.20 0.07 0.36 -0.51 4.44 4.17 2d3aA1 PRO 153 HB2 -0.08 0.11 -0.02 -0.04 2.28 2.25 2d3aA1 PRO 153 HB3 -0.18 -0.01 0.16 -0.04 2.02 1.94 2d3aA1 PRO 153 HG2 -0.05 -0.01 0.09 -0.04 2.03 2.03 2d3aA1 PRO 153 HG3 -0.07 0.02 0.12 -0.04 2.03 2.06 2d3aA1 PRO 153 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 2d3aA1 PRO 153 HD3 0.03 0.11 0.25 -0.04 3.65 3.99 2d3aA1 GLN 154 H -0.22 0.09 0.22 -0.55 8.47 8.01 2d3aA1 GLN 154 HA 0.40 0.08 0.51 -0.75 4.36 4.60 2d3aA1 GLN 154 HB2 -0.04 -0.04 0.13 -0.04 2.15 2.16 2d3aA1 GLN 154 HB3 0.11 -0.04 0.08 -0.04 2.02 2.13 2d3aA1 GLN 154 HG2 0.40 0.13 0.14 -0.04 2.40 3.02 2d3aA1 GLN 154 HG3 -0.13 0.07 0.20 -0.04 2.39 2.50 2d3aA1 GLN 154 HE21 0.06 -0.08 -0.05 -0.04 6.97 6.85 2d3aA1 GLN 154 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2d3aA1 GLY 155 H 0.06 0.04 0.15 -0.55 8.43 8.14 2d3aA1 GLY 155 HA2 -0.04 -0.02 0.41 -0.51 4.01 3.85 2d3aA1 GLY 155 HA3 -0.09 0.19 0.55 -0.51 4.01 4.14 2d3aA1 PRO 156 HA -0.14 0.16 0.67 -0.51 4.44 4.62 2d3aA1 PRO 156 HB2 -0.30 0.00 0.03 -0.04 2.28 1.97 2d3aA1 PRO 156 HB3 -0.20 -0.01 0.08 -0.04 2.02 1.85 2d3aA1 PRO 156 HG2 -1.10 0.08 -0.01 -0.04 2.03 0.97 2d3aA1 PRO 156 HG3 -0.34 0.01 0.02 -0.04 2.03 1.68 2d3aA1 PRO 156 HD2 -0.58 0.22 0.10 -0.04 3.68 3.38 2d3aA1 PRO 156 HD3 -0.24 0.14 0.02 -0.04 3.65 3.53 2d3aA1 TYR 157 H -0.20 -0.02 -0.20 -0.55 8.29 7.32 2d3aA1 TYR 157 HA -0.12 0.09 0.37 -0.75 4.56 4.15 2d3aA1 TYR 157 HB2 -0.01 0.21 -0.03 -0.04 3.06 3.19 2d3aA1 TYR 157 HB3 -0.12 -0.01 -0.04 -0.04 2.98 2.77 2d3aA1 TYR 157 HD2 -0.02 0.10 0.14 -0.04 7.15 7.32 2d3aA1 TYR 157 HE2 0.10 0.14 -0.11 -0.04 6.85 6.94 2d3aA1 TYR 158 H 0.16 -0.00 -0.17 -0.55 8.29 7.73 2d3aA1 TYR 158 HA -0.10 0.17 0.09 -0.75 4.56 3.95 2d3aA1 TYR 158 HB2 -0.02 -0.09 -0.06 -0.04 3.06 2.86 2d3aA1 TYR 158 HB3 -0.03 0.03 0.04 -0.04 2.98 2.98 2d3aA1 TYR 158 HD2 -0.03 -0.05 -0.09 -0.04 7.15 6.94 2d3aA1 TYR 158 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.70 2d3aA1 CYS 159 H -0.49 0.45 0.23 -0.55 8.50 8.14 2d3aA1 CYS 159 HA -0.29 -0.17 0.42 -0.75 4.58 3.78 2d3aA1 CYS 159 HB2 -0.35 0.13 -0.09 -0.04 2.97 2.62 2d3aA1 CYS 159 HB3 -0.20 -0.04 0.22 -0.04 2.97 2.91 2d3aA1 GLY 160 H -0.18 0.35 -0.39 -0.55 8.43 7.66 2d3aA1 GLY 160 HA2 -0.06 0.06 0.26 -0.51 4.01 3.75 2d3aA1 GLY 160 HA3 -0.09 0.17 0.19 -0.51 4.01 3.78 2d3aA1 ILE 161 H -0.04 0.27 0.23 -0.55 8.25 8.16 2d3aA1 ILE 161 HA 0.01 0.12 0.67 -0.75 4.18 4.23 2d3aA1 ILE 161 HB 0.02 -0.09 0.11 -0.04 1.89 1.88 2d3aA1 ILE 161 HG12 -0.01 0.05 0.04 -0.04 1.49 1.53 2d3aA1 ILE 161 HG13 -0.01 -0.02 -0.06 -0.04 1.21 1.08 2d3aA1 ILE 161 HG23 0.02 0.03 -0.14 -0.04 0.93 0.79 2d3aA1 ILE 161 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 2d3aA1 GLY 162 H 0.02 0.12 0.09 -0.55 8.43 8.11 2d3aA1 GLY 162 HA2 0.01 0.02 0.40 -0.51 4.01 3.94 2d3aA1 GLY 162 HA3 -0.00 0.23 0.79 -0.51 4.01 4.51 2d3aA1 ALA 163 H 0.04 0.18 0.17 -0.55 8.40 8.24 2d3aA1 ALA 163 HA 0.08 0.13 0.35 -0.75 4.34 4.13 2d3aA1 ALA 163 HB3 0.08 0.02 0.12 -0.04 1.41 1.59 2d3aA1 GLU 164 H 0.04 0.01 -0.31 -0.55 8.60 7.80 2d3aA1 GLU 164 HA 0.26 0.25 0.82 -0.75 4.29 4.86 2d3aA1 GLU 164 HB2 0.10 0.06 -0.06 -0.04 2.09 2.16 2d3aA1 GLU 164 HB3 0.13 0.03 0.08 -0.04 1.99 2.18 2d3aA1 GLU 164 HG2 0.05 0.03 -0.01 -0.04 2.34 2.37 2d3aA1 GLU 164 HG3 0.06 -0.07 -0.00 -0.04 2.34 2.28 2d3aA1 LYS 165 H -0.10 0.34 -0.30 -0.55 8.42 7.81 2d3aA1 LYS 165 HA 0.05 0.22 0.84 -0.75 4.32 4.67 2d3aA1 LYS 165 HB2 -0.08 -0.01 -0.19 -0.04 1.87 1.54 2d3aA1 LYS 165 HB3 -0.07 0.08 -0.09 -0.04 1.79 1.67 2d3aA1 LYS 165 HG2 -0.07 0.01 -0.22 -0.04 1.46 1.14 2d3aA1 LYS 165 HG3 -0.04 -0.18 -0.12 -0.04 1.46 1.08 2d3aA1 LYS 165 HD2 -0.07 0.06 0.10 -0.04 1.69 1.74 2d3aA1 LYS 165 HD3 -0.13 0.04 0.02 -0.04 1.68 1.57 2d3aA1 LYS 165 HE2 -0.06 -0.02 0.04 -0.04 2.99 2.91 2d3aA1 LYS 165 HE3 -0.05 -0.07 -0.01 -0.04 2.99 2.83 2d3aA1 SER 166 H -0.28 0.43 -0.04 -0.55 8.46 8.02 2d3aA1 SER 166 HA -0.26 0.19 0.62 -0.75 4.49 4.28 2d3aA1 SER 166 HB2 -0.05 0.15 -0.36 -0.04 3.95 3.65 2d3aA1 SER 166 HB3 -0.00 -0.07 -0.02 -0.04 3.93 3.80 2d3aA1 PHE 167 H 0.07 0.22 0.11 -0.55 8.34 8.19 2d3aA1 PHE 167 HA 0.18 0.14 0.93 -0.75 4.62 5.12 2d3aA1 PHE 167 HB2 0.18 0.02 0.02 -0.04 3.15 3.33 2d3aA1 PHE 167 HB3 0.13 -0.05 -0.18 -0.04 3.06 2.92 2d3aA1 PHE 167 HD2 0.08 -0.05 -0.17 -0.04 7.28 7.10 2d3aA1 PHE 167 HE2 -0.02 0.07 -0.08 -0.04 7.38 7.30 2d3aA1 PHE 167 HZ 0.07 0.11 -0.10 -0.04 7.32 7.36 2d3aA1 GLY 168 H 0.23 0.17 0.14 -0.55 8.43 8.42 2d3aA1 GLY 168 HA2 0.02 0.03 0.31 -0.51 4.01 3.87 2d3aA1 GLY 168 HA3 0.03 0.25 0.64 -0.51 4.01 4.42 2d3aA1 ARG 169 H 0.07 0.21 -0.16 -0.55 8.46 8.02 2d3aA1 ARG 169 HA -0.78 0.08 0.25 -0.75 4.34 3.14 2d3aA1 ARG 169 HB2 0.14 0.07 -0.01 -0.04 1.90 2.07 2d3aA1 ARG 169 HB3 0.00 0.00 -0.04 -0.04 1.80 1.73 2d3aA1 ARG 169 HG2 -0.07 -0.05 -0.07 -0.04 1.67 1.44 2d3aA1 ARG 169 HG3 0.00 0.04 -0.01 -0.04 1.67 1.66 2d3aA1 ARG 169 HD2 0.05 -0.01 -0.07 -0.04 3.22 3.15 2d3aA1 ARG 169 HD3 0.08 0.04 -0.04 -0.04 3.22 3.26 2d3aA1 ASP 170 H -0.06 0.07 -0.33 -0.55 8.40 7.53 2d3aA1 ASP 170 HA -0.05 0.07 0.40 -0.75 4.63 4.29 2d3aA1 ASP 170 HB2 -0.05 -0.09 -0.02 -0.04 2.71 2.51 2d3aA1 ASP 170 HB3 -0.05 0.10 -0.19 -0.04 2.70 2.53 2d3aA1 ILE 171 H -0.17 0.51 -0.20 -0.55 8.25 7.83 2d3aA1 ILE 171 HA -0.07 0.09 0.29 -0.75 4.18 3.73 2d3aA1 ILE 171 HB -0.19 0.16 0.14 -0.04 1.89 1.95 2d3aA1 ILE 171 HG12 -0.06 0.05 -0.09 -0.04 1.49 1.34 2d3aA1 ILE 171 HG13 -0.07 -0.11 -0.04 -0.04 1.21 0.95 2d3aA1 ILE 171 HG23 -0.11 -0.00 -0.17 -0.04 0.93 0.61 2d3aA1 ILE 171 HD13 -0.05 0.01 -0.02 -0.04 0.88 0.78 2d3aA1 VAL 172 H -0.40 0.29 -0.14 -0.55 8.24 7.44 2d3aA1 VAL 172 HA -0.13 0.05 0.25 -0.75 4.13 3.55 2d3aA1 VAL 172 HB -0.65 0.06 0.11 -0.04 2.12 1.60 2d3aA1 VAL 172 HG13 -0.09 0.00 -0.15 -0.04 0.97 0.69 2d3aA1 VAL 172 HG23 -1.30 0.03 -0.09 -0.04 0.95 -0.46 2d3aA1 ASP 173 H -0.13 0.68 -0.12 -0.55 8.40 8.29 2d3aA1 ASP 173 HA 0.10 0.01 0.31 -0.75 4.63 4.30 2d3aA1 ASP 173 HB2 -0.04 0.10 0.08 -0.04 2.71 2.82 2d3aA1 ASP 173 HB3 -0.01 -0.01 -0.04 -0.04 2.70 2.61 2d3aA1 ALA 174 H -0.03 0.40 -0.40 -0.55 8.40 7.83 2d3aA1 ALA 174 HA -0.03 0.01 0.38 -0.75 4.34 3.94 2d3aA1 ALA 174 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 2d3aA1 HIS 175 H 0.06 0.61 -0.11 -0.55 8.41 8.42 2d3aA1 HIS 175 HA -0.09 0.01 0.34 -0.75 4.63 4.13 2d3aA1 HIS 175 HB2 -0.12 0.03 0.05 -0.04 3.26 3.18 2d3aA1 HIS 175 HB3 -0.11 0.11 0.13 -0.04 3.20 3.28 2d3aA1 HIS 175 HD2 -0.16 -0.02 -0.28 -0.04 6.97 6.46 2d3aA1 HIS 175 HE1 -2.08 -0.02 -0.11 -0.04 7.75 5.49 2d3aA1 TYR 176 H 0.15 0.62 -0.11 -0.55 8.29 8.39 2d3aA1 TYR 176 HA -0.13 -0.01 0.36 -0.75 4.56 4.03 2d3aA1 TYR 176 HB2 0.00 0.08 0.12 -0.04 3.06 3.22 2d3aA1 TYR 176 HB3 -0.03 0.08 0.13 -0.04 2.98 3.12 2d3aA1 TYR 176 HD2 -0.02 -0.02 0.01 -0.04 7.15 7.08 2d3aA1 TYR 176 HE2 0.02 0.06 -0.06 -0.04 6.85 6.83 2d3aA1 LYS 177 H 0.01 0.54 -0.12 -0.55 8.42 8.29 2d3aA1 LYS 177 HA -0.10 0.01 0.38 -0.75 4.32 3.85 2d3aA1 LYS 177 HB2 -0.08 0.12 0.16 -0.04 1.87 2.03 2d3aA1 LYS 177 HB3 -0.08 -0.03 0.02 -0.04 1.79 1.65 2d3aA1 LYS 177 HG2 -0.16 -0.04 0.03 -0.04 1.46 1.25 2d3aA1 LYS 177 HG3 -0.10 0.09 0.07 -0.04 1.46 1.48 2d3aA1 LYS 177 HD2 -0.07 0.01 0.00 -0.04 1.69 1.59 2d3aA1 LYS 177 HD3 -0.08 -0.01 0.00 -0.04 1.68 1.56 2d3aA1 LYS 177 HE2 -0.10 -0.01 -0.01 -0.04 2.99 2.83 2d3aA1 LYS 177 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.85 2d3aA1 ALA 178 H -0.11 0.70 -0.06 -0.55 8.40 8.38 2d3aA1 ALA 178 HA -0.17 -0.00 0.35 -0.75 4.34 3.77 2d3aA1 ALA 178 HB3 -0.25 0.00 0.07 -0.04 1.41 1.19 2d3aA1 CYS 179 H -0.24 0.67 -0.24 -0.55 8.50 8.15 2d3aA1 CYS 179 HA -0.19 -0.02 0.39 -0.75 4.58 4.01 2d3aA1 CYS 179 HB2 -0.26 0.20 0.17 -0.04 2.97 3.04 2d3aA1 CYS 179 HB3 -0.21 -0.10 0.00 -0.04 2.97 2.63 2d3aA1 LEU 180 H -0.03 0.48 -0.03 -0.55 8.37 8.25 2d3aA1 LEU 180 HA -0.00 0.10 0.47 -0.75 4.35 4.16 2d3aA1 LEU 180 HB2 -0.04 0.06 0.23 -0.04 1.64 1.86 2d3aA1 LEU 180 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.56 2d3aA1 LEU 180 HG 0.09 0.07 0.11 -0.04 1.64 1.87 2d3aA1 LEU 180 HD13 -0.17 -0.03 -0.02 -0.04 0.93 0.67 2d3aA1 LEU 180 HD23 0.04 0.04 0.09 -0.04 0.89 1.02 2d3aA1 TYR 181 H 0.08 0.70 -0.08 -0.55 8.29 8.44 2d3aA1 TYR 181 HA -0.05 -0.02 0.38 -0.75 4.56 4.13 2d3aA1 TYR 181 HB2 -0.08 -0.07 0.09 -0.04 3.06 2.96 2d3aA1 TYR 181 HB3 -0.11 0.15 0.14 -0.04 2.98 3.12 2d3aA1 TYR 181 HD2 -0.07 0.03 -0.20 -0.04 7.15 6.87 2d3aA1 TYR 181 HE2 -0.04 -0.03 -0.32 -0.04 6.85 6.42 2d3aA1 ALA 182 H 0.06 0.39 -0.29 -0.55 8.40 8.02 2d3aA1 ALA 182 HA 0.02 0.03 0.50 -0.75 4.34 4.14 2d3aA1 ALA 182 HB3 0.02 -0.03 0.16 -0.04 1.41 1.51 2d3aA1 GLY 183 H 0.00 0.44 -0.37 -0.55 8.43 7.95 2d3aA1 GLY 183 HA2 0.01 0.05 0.32 -0.51 4.01 3.88 2d3aA1 GLY 183 HA3 0.09 0.08 0.83 -0.51 4.01 4.49 2d3aA1 ILE 184 H 0.00 0.36 0.05 -0.55 8.25 8.12 2d3aA1 ILE 184 HA 0.06 0.04 0.59 -0.75 4.18 4.11 2d3aA1 ILE 184 HB -0.10 -0.04 -0.00 -0.04 1.89 1.71 2d3aA1 ILE 184 HG12 -0.20 0.03 0.00 -0.04 1.49 1.29 2d3aA1 ILE 184 HG13 -0.24 -0.05 0.03 -0.04 1.21 0.92 2d3aA1 ILE 184 HG23 -0.09 -0.03 -0.13 -0.04 0.93 0.64 2d3aA1 ILE 184 HD13 -0.59 0.01 -0.05 -0.04 0.88 0.22 2d3aA1 ASN 185 H 0.02 0.12 0.07 -0.55 8.53 8.19 2d3aA1 ASN 185 HA 0.00 0.20 0.60 -0.75 4.76 4.81 2d3aA1 ASN 185 HB2 -0.02 0.05 0.05 -0.04 2.88 2.92 2d3aA1 ASN 185 HB3 -0.03 -0.00 0.09 -0.04 2.79 2.81 2d3aA1 ASN 185 HD21 -0.14 -0.05 -0.16 -0.04 7.03 6.63 2d3aA1 ASN 185 HD22 -0.12 0.17 -0.34 -0.04 7.74 7.41 2d3aA1 ILE 186 H 0.02 0.52 -0.07 -0.55 8.25 8.18 2d3aA1 ILE 186 HA 0.04 0.15 0.81 -0.75 4.18 4.43 2d3aA1 ILE 186 HB -0.04 -0.05 -0.05 -0.04 1.89 1.71 2d3aA1 ILE 186 HG12 -0.12 -0.08 -0.12 -0.04 1.49 1.13 2d3aA1 ILE 186 HG13 0.03 0.18 0.09 -0.04 1.21 1.47 2d3aA1 ILE 186 HG23 0.12 0.07 0.05 -0.04 0.93 1.14 2d3aA1 ILE 186 HD13 -0.19 -0.00 -0.05 -0.04 0.88 0.59 2d3aA1 SER 187 H 0.03 0.54 0.29 -0.55 8.46 8.78 2d3aA1 SER 187 HA 0.05 0.17 0.55 -0.75 4.49 4.50 2d3aA1 SER 187 HB2 0.01 -0.02 -0.00 -0.04 3.95 3.90 2d3aA1 SER 187 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 2d3aA1 GLY 188 H -0.04 0.20 0.06 -0.55 8.43 8.10 2d3aA1 GLY 188 HA2 -0.09 0.05 0.29 -0.51 4.01 3.75 2d3aA1 GLY 188 HA3 0.02 0.14 0.56 -0.51 4.01 4.22 2d3aA1 ILE 189 H -0.05 0.27 0.21 -0.55 8.25 8.14 2d3aA1 ILE 189 HA 0.03 0.25 0.97 -0.75 4.18 4.68 2d3aA1 ILE 189 HB 0.11 0.09 0.13 -0.04 1.89 2.17 2d3aA1 ILE 189 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.42 2d3aA1 ILE 189 HG13 0.12 0.01 -0.25 -0.04 1.21 1.04 2d3aA1 ILE 189 HG23 -0.46 -0.02 -0.15 -0.04 0.93 0.27 2d3aA1 ILE 189 HD13 0.18 -0.01 -0.12 -0.04 0.88 0.89 2d3aA1 ASN 190 H 0.13 0.54 0.31 -0.55 8.53 8.97 2d3aA1 ASN 190 HA 0.07 0.08 0.37 -0.75 4.76 4.53 2d3aA1 ASN 190 HB2 -0.19 0.02 0.11 -0.04 2.88 2.78 2d3aA1 ASN 190 HB3 -0.03 0.09 -0.00 -0.04 2.79 2.81 2d3aA1 ASN 190 HD21 0.03 -0.04 -0.28 -0.04 7.03 6.71 2d3aA1 ASN 190 HD22 -0.14 0.26 -0.43 -0.04 7.74 7.40 2d3aA1 GLY 191 H -0.17 0.12 0.21 -0.55 8.43 8.04 2d3aA1 GLY 191 HA2 -0.92 0.11 0.88 -0.51 4.01 3.57 2d3aA1 GLY 191 HA3 -0.94 0.08 0.43 -0.51 4.01 3.08 2d3aA1 GLU 192 H -0.59 0.68 0.26 -0.55 8.60 8.40 2d3aA1 GLU 192 HA 0.02 0.17 0.78 -0.75 4.29 4.51 2d3aA1 GLU 192 HB2 -0.19 0.07 -0.33 -0.04 2.09 1.60 2d3aA1 GLU 192 HB3 -0.05 -0.19 0.06 -0.04 1.99 1.77 2d3aA1 GLU 192 HG2 -0.04 -0.02 -0.36 -0.04 2.34 1.88 2d3aA1 GLU 192 HG3 -0.07 0.09 -0.16 -0.04 2.34 2.16 2d3aA1 VAL 193 H 0.06 0.14 0.11 -0.55 8.24 8.00 2d3aA1 VAL 193 HA 0.17 -0.02 0.14 -0.75 4.13 3.67 2d3aA1 VAL 193 HB 0.07 0.04 0.14 -0.04 2.12 2.33 2d3aA1 VAL 193 HG13 0.09 -0.01 -0.08 -0.04 0.97 0.93 2d3aA1 VAL 193 HG23 -0.01 0.00 0.02 -0.04 0.95 0.92 2d3aA1 MET 194 H 0.05 0.04 -0.04 -0.55 8.47 7.97 2d3aA1 MET 194 HA 0.27 0.14 0.68 -0.75 4.52 4.86 2d3aA1 MET 194 HB2 0.18 -0.09 0.08 -0.04 2.15 2.28 2d3aA1 MET 194 HB3 0.03 -0.04 0.01 -0.04 2.03 1.98 2d3aA1 MET 194 HG2 0.09 0.20 -0.38 -0.04 2.63 2.50 2d3aA1 MET 194 HG3 0.36 -0.00 0.01 -0.04 2.56 2.89 2d3aA1 MET 194 HE3 -0.55 -0.01 -0.12 -0.04 2.10 1.38 2d3aA1 PRO 195 HA -0.22 0.03 0.37 -0.51 4.44 4.11 2d3aA1 PRO 195 HB2 0.02 0.07 -0.01 -0.04 2.28 2.32 2d3aA1 PRO 195 HB3 -1.58 0.04 0.11 -0.04 2.02 0.55 2d3aA1 PRO 195 HG2 -0.29 0.04 0.10 -0.04 2.03 1.84 2d3aA1 PRO 195 HG3 -0.69 0.11 0.07 -0.04 2.03 1.48 2d3aA1 PRO 195 HD2 0.25 0.05 0.22 -0.04 3.68 4.16 2d3aA1 PRO 195 HD3 -0.05 0.13 0.27 -0.04 3.65 3.96 2d3aA1 GLY 196 H 0.05 0.06 0.24 -0.55 8.43 8.23 2d3aA1 GLY 196 HA2 0.29 -0.03 0.40 -0.51 4.01 4.16 2d3aA1 GLY 196 HA3 0.05 0.22 0.77 -0.51 4.01 4.54 2d3aA1 GLN 197 H -0.22 0.46 0.07 -0.55 8.47 8.24 2d3aA1 GLN 197 HA -0.15 0.22 1.03 -0.75 4.36 4.70 2d3aA1 GLN 197 HB2 -0.11 0.03 -0.11 -0.04 2.15 1.91 2d3aA1 GLN 197 HB3 -0.16 -0.10 0.06 -0.04 2.02 1.78 2d3aA1 GLN 197 HG2 -0.17 -0.03 -0.02 -0.04 2.40 2.14 2d3aA1 GLN 197 HG3 -0.15 0.13 -0.06 -0.04 2.39 2.27 2d3aA1 GLN 197 HE21 -0.02 0.19 -0.42 -0.04 6.97 6.67 2d3aA1 GLN 197 HE22 -0.08 -0.02 -0.28 -0.04 7.69 7.27 2d3aA1 TRP 198 H -0.42 0.59 0.41 -0.55 7.97 8.01 2d3aA1 TRP 198 HA -0.20 0.05 0.99 -0.75 4.62 4.71 2d3aA1 TRP 198 HB2 -0.68 0.00 -0.02 -0.04 3.23 2.50 2d3aA1 TRP 198 HB3 -0.14 -0.02 0.15 -0.04 3.23 3.18 2d3aA1 TRP 198 HD1 -0.15 0.09 -0.41 -0.04 7.22 6.71 2d3aA1 TRP 198 HE1 0.02 0.45 -0.01 -0.04 10.20 10.63 2d3aA1 TRP 198 HE3 -0.03 0.13 -0.23 -0.04 7.59 7.41 2d3aA1 TRP 198 HZ2 -0.01 -0.15 -0.37 -0.04 7.44 6.87 2d3aA1 TRP 198 HZ3 -0.01 -0.00 -0.14 -0.04 7.13 6.94 2d3aA1 TRP 198 HH2 -0.02 0.00 -0.10 -0.04 7.19 7.03 2d3aA1 GLU 199 H 0.24 0.40 0.34 -0.55 8.60 9.03 2d3aA1 GLU 199 HA 0.00 0.44 0.90 -0.75 4.29 4.88 2d3aA1 GLU 199 HB2 -0.06 0.02 -0.23 -0.04 2.09 1.78 2d3aA1 GLU 199 HB3 0.01 -0.06 -0.04 -0.04 1.99 1.86 2d3aA1 GLU 199 HG2 -0.03 -0.06 -0.42 -0.04 2.34 1.79 2d3aA1 GLU 199 HG3 -0.12 0.08 -0.39 -0.04 2.34 1.87 2d3aA1 PHE 200 H -0.26 0.57 0.30 -0.55 8.34 8.40 2d3aA1 PHE 200 HA -0.01 0.22 0.63 -0.75 4.62 4.71 2d3aA1 PHE 200 HB2 -0.02 0.02 0.10 -0.04 3.15 3.21 2d3aA1 PHE 200 HB3 0.08 -0.02 0.07 -0.04 3.06 3.15 2d3aA1 PHE 200 HD2 0.08 -0.01 -0.30 -0.04 7.28 7.01 2d3aA1 PHE 200 HE2 -0.15 -0.01 -0.12 -0.04 7.38 7.06 2d3aA1 PHE 200 HZ -0.05 0.00 -0.15 -0.04 7.32 7.08 2d3aA1 GLN 201 H 0.11 0.57 0.29 -0.55 8.47 8.90 2d3aA1 GLN 201 HA -0.04 0.34 1.01 -0.75 4.36 4.92 2d3aA1 GLN 201 HB2 0.02 -0.12 0.03 -0.04 2.15 2.05 2d3aA1 GLN 201 HB3 0.00 0.03 -0.18 -0.04 2.02 1.83 2d3aA1 GLN 201 HG2 0.01 -0.01 -0.23 -0.04 2.40 2.14 2d3aA1 GLN 201 HG3 -0.02 0.03 -0.31 -0.04 2.39 2.05 2d3aA1 GLN 201 HE21 0.03 -0.02 -0.45 -0.04 6.97 6.49 2d3aA1 GLN 201 HE22 0.01 0.01 -0.36 -0.04 7.69 7.32 2d3aA1 VAL 202 H 0.02 0.63 0.27 -0.55 8.24 8.60 2d3aA1 VAL 202 HA 0.06 0.11 0.91 -0.75 4.13 4.46 2d3aA1 VAL 202 HB 0.01 -0.07 0.21 -0.04 2.12 2.22 2d3aA1 VAL 202 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 2d3aA1 VAL 202 HG23 0.20 -0.00 -0.11 -0.04 0.95 0.99 2d3aA1 GLY 203 H -0.01 1.04 0.37 -0.55 8.43 9.29 2d3aA1 GLY 203 HA2 -0.05 -0.08 0.04 -0.51 4.01 3.41 2d3aA1 GLY 203 HA3 -0.05 0.05 0.19 -0.51 4.01 3.69 2d3aA1 PRO 204 HA -0.17 0.17 0.05 -0.51 4.44 3.98 2d3aA1 PRO 204 HB2 -0.96 0.02 0.05 -0.04 2.28 1.34 2d3aA1 PRO 204 HB3 -0.35 -0.02 -0.04 -0.04 2.02 1.57 2d3aA1 PRO 204 HG2 -0.34 0.03 0.04 -0.04 2.03 1.72 2d3aA1 PRO 204 HG3 -0.18 -0.00 0.02 -0.04 2.03 1.82 2d3aA1 PRO 204 HD2 -0.19 0.11 0.06 -0.04 3.68 3.63 2d3aA1 PRO 204 HD3 -0.12 0.04 0.14 -0.04 3.65 3.68 2d3aA1 SER 205 H -0.07 0.64 0.44 -0.55 8.46 8.92 2d3aA1 SER 205 HA -0.18 0.15 0.91 -0.75 4.49 4.61 2d3aA1 SER 205 HB2 0.00 0.04 0.13 -0.04 3.95 4.08 2d3aA1 SER 205 HB3 -0.01 -0.12 -0.15 -0.04 3.93 3.61 2d3aA1 VAL 206 H -0.05 0.15 0.13 -0.55 8.24 7.92 2d3aA1 VAL 206 HA 0.18 0.39 0.67 -0.75 4.13 4.62 2d3aA1 VAL 206 HB 0.25 0.14 0.02 -0.04 2.12 2.49 2d3aA1 VAL 206 HG13 0.02 0.00 0.01 -0.04 0.97 0.96 2d3aA1 VAL 206 HG23 0.07 -0.03 -0.06 -0.04 0.95 0.89 2d3aA1 GLY 207 H 0.17 0.50 0.25 -0.55 8.43 8.81 2d3aA1 GLY 207 HA2 -0.83 0.07 0.34 -0.51 4.01 3.09 2d3aA1 GLY 207 HA3 -0.37 0.03 0.27 -0.51 4.01 3.43 2d3aA1 ILE 208 H -0.31 0.21 0.17 -0.55 8.25 7.77 2d3aA1 ILE 208 HA -0.14 0.01 0.22 -0.75 4.18 3.52 2d3aA1 ILE 208 HB 0.07 0.04 0.10 -0.04 1.89 2.07 2d3aA1 ILE 208 HG12 0.10 0.04 -0.01 -0.04 1.49 1.59 2d3aA1 ILE 208 HG13 0.16 -0.04 0.01 -0.04 1.21 1.30 2d3aA1 ILE 208 HG23 0.05 0.02 -0.09 -0.04 0.93 0.87 2d3aA1 ILE 208 HD13 0.23 -0.01 -0.06 -0.04 0.88 1.00 2d3aA1 SER 209 H -0.04 0.47 -0.18 -0.55 8.46 8.16 2d3aA1 SER 209 HA 0.10 0.04 0.34 -0.75 4.49 4.22 2d3aA1 SER 209 HB2 0.07 0.01 0.11 -0.04 3.95 4.09 2d3aA1 SER 209 HB3 0.03 0.01 0.10 -0.04 3.93 4.03 2d3aA1 SER 210 H -0.03 0.47 -0.47 -0.55 8.46 7.88 2d3aA1 SER 210 HA 0.00 0.10 0.45 -0.75 4.49 4.29 2d3aA1 SER 210 HB2 0.09 0.12 -0.05 -0.04 3.95 4.07 2d3aA1 SER 210 HB3 -0.10 0.13 0.04 -0.04 3.93 3.96 2d3aA1 GLY 211 H -0.04 0.26 -0.15 -0.55 8.43 7.95 2d3aA1 GLY 211 HA2 -0.28 -0.00 0.28 -0.51 4.01 3.50 2d3aA1 GLY 211 HA3 -0.21 0.02 0.20 -0.51 4.01 3.51 2d3aA1 ASP 212 H 0.16 0.33 -0.46 -0.55 8.40 7.87 2d3aA1 ASP 212 HA 0.32 0.01 0.31 -0.75 4.63 4.53 2d3aA1 ASP 212 HB2 0.22 0.10 0.10 -0.04 2.71 3.08 2d3aA1 ASP 212 HB3 0.31 -0.01 -0.05 -0.04 2.70 2.91 2d3aA1 GLN 213 H 0.07 0.47 -0.30 -0.55 8.47 8.16 2d3aA1 GLN 213 HA -0.09 0.04 0.36 -0.75 4.36 3.92 2d3aA1 GLN 213 HB2 0.03 0.24 0.26 -0.04 2.15 2.64 2d3aA1 GLN 213 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.90 2d3aA1 GLN 213 HG2 0.06 -0.04 0.05 -0.04 2.40 2.43 2d3aA1 GLN 213 HG3 0.27 0.00 0.02 -0.04 2.39 2.64 2d3aA1 GLN 213 HE21 0.05 -0.02 0.01 -0.04 6.97 6.97 2d3aA1 GLN 213 HE22 0.13 -0.00 0.03 -0.04 7.69 7.80 2d3aA1 VAL 214 H -0.08 0.56 -0.03 -0.55 8.24 8.14 2d3aA1 VAL 214 HA -0.02 0.03 0.42 -0.75 4.13 3.82 2d3aA1 VAL 214 HB -0.32 -0.00 0.13 -0.04 2.12 1.88 2d3aA1 VAL 214 HG13 -0.45 0.01 -0.11 -0.04 0.97 0.39 2d3aA1 VAL 214 HG23 -0.11 0.03 0.02 -0.04 0.95 0.84 2d3aA1 TRP 215 H -0.10 0.48 -0.13 -0.55 7.97 7.68 2d3aA1 TRP 215 HA -0.10 0.03 0.42 -0.75 4.62 4.21 2d3aA1 TRP 215 HB2 -0.08 0.16 0.12 -0.04 3.23 3.40 2d3aA1 TRP 215 HB3 -0.03 -0.04 -0.04 -0.04 3.23 3.07 2d3aA1 TRP 215 HD1 -0.74 0.13 0.03 -0.04 7.22 6.60 2d3aA1 TRP 215 HE1 -0.42 -0.22 0.06 -0.04 10.20 9.58 2d3aA1 TRP 215 HE3 -0.09 -0.06 0.02 -0.04 7.59 7.42 2d3aA1 TRP 215 HZ2 -0.06 -0.05 0.11 -0.04 7.44 7.40 2d3aA1 TRP 215 HZ3 -0.14 0.04 -0.08 -0.04 7.13 6.90 2d3aA1 TRP 215 HH2 -0.09 0.14 0.08 -0.04 7.19 7.27 2d3aA1 VAL 216 H 0.05 0.44 -0.31 -0.55 8.24 7.87 2d3aA1 VAL 216 HA 0.08 0.01 0.47 -0.75 4.13 3.94 2d3aA1 VAL 216 HB -0.40 0.10 0.11 -0.04 2.12 1.89 2d3aA1 VAL 216 HG13 -0.38 -0.01 -0.11 -0.04 0.97 0.42 2d3aA1 VAL 216 HG23 0.02 0.03 -0.02 -0.04 0.95 0.94 2d3aA1 ALA 217 H -0.05 0.65 -0.10 -0.55 8.40 8.35 2d3aA1 ALA 217 HA -0.11 -0.01 0.38 -0.75 4.34 3.85 2d3aA1 ALA 217 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 2d3aA1 ARG 218 H 0.06 0.68 -0.16 -0.55 8.46 8.48 2d3aA1 ARG 218 HA 0.10 -0.02 0.37 -0.75 4.34 4.04 2d3aA1 ARG 218 HB2 0.07 0.12 0.17 -0.04 1.90 2.21 2d3aA1 ARG 218 HB3 -0.01 -0.05 -0.01 -0.04 1.80 1.68 2d3aA1 ARG 218 HG2 -0.37 -0.03 -0.01 -0.04 1.67 1.22 2d3aA1 ARG 218 HG3 -0.15 0.05 -0.01 -0.04 1.67 1.53 2d3aA1 ARG 218 HD2 -0.83 -0.07 -0.08 -0.04 3.22 2.19 2d3aA1 ARG 218 HD3 -0.74 -0.01 -0.01 -0.04 3.22 2.42 2d3aA1 TYR 219 H 0.25 0.61 -0.14 -0.55 8.29 8.45 2d3aA1 TYR 219 HA 0.05 -0.05 0.32 -0.75 4.56 4.12 2d3aA1 TYR 219 HB2 0.06 0.02 0.11 -0.04 3.06 3.21 2d3aA1 TYR 219 HB3 0.05 0.17 0.16 -0.04 2.98 3.32 2d3aA1 TYR 219 HD2 0.04 0.02 -0.17 -0.04 7.15 7.00 2d3aA1 TYR 219 HE2 0.01 -0.02 -0.18 -0.04 6.85 6.62 2d3aA1 ILE 220 H 0.17 0.60 -0.33 -0.55 8.25 8.14 2d3aA1 ILE 220 HA 0.27 -0.02 0.29 -0.75 4.18 3.97 2d3aA1 ILE 220 HB 0.03 0.12 0.14 -0.04 1.89 2.15 2d3aA1 ILE 220 HG12 0.23 -0.08 -0.04 -0.04 1.49 1.56 2d3aA1 ILE 220 HG13 0.19 0.16 0.00 -0.04 1.21 1.52 2d3aA1 ILE 220 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 2d3aA1 ILE 220 HD13 -0.11 -0.01 -0.11 -0.04 0.88 0.61 2d3aA1 LEU 221 H 0.08 0.70 -0.04 -0.55 8.37 8.57 2d3aA1 LEU 221 HA -0.11 -0.03 0.39 -0.75 4.35 3.86 2d3aA1 LEU 221 HB2 -0.56 0.06 0.08 -0.04 1.64 1.17 2d3aA1 LEU 221 HB3 -0.11 0.11 0.16 -0.04 1.64 1.76 2d3aA1 LEU 221 HG -0.35 -0.05 -0.26 -0.04 1.64 0.94 2d3aA1 LEU 221 HD13 -0.63 -0.02 -0.06 -0.04 0.93 0.18 2d3aA1 LEU 221 HD23 -0.92 0.00 -0.13 -0.04 0.89 -0.19 2d3aA1 GLU 222 H -0.05 0.67 -0.07 -0.55 8.60 8.61 2d3aA1 GLU 222 HA -0.11 -0.04 0.37 -0.75 4.29 3.75 2d3aA1 GLU 222 HB2 0.02 0.04 0.09 -0.04 2.09 2.19 2d3aA1 GLU 222 HB3 -0.13 0.09 0.03 -0.04 1.99 1.94 2d3aA1 GLU 222 HG2 -0.10 -0.00 0.04 -0.04 2.34 2.23 2d3aA1 GLU 222 HG3 -0.08 -0.08 0.11 -0.04 2.34 2.26 2d3aA1 ARG 223 H -0.20 0.50 -0.36 -0.55 8.46 7.85 2d3aA1 ARG 223 HA -0.31 0.02 0.56 -0.75 4.34 3.86 2d3aA1 ARG 223 HB2 -0.26 0.13 0.12 -0.04 1.90 1.85 2d3aA1 ARG 223 HB3 -0.88 -0.08 0.02 -0.04 1.80 0.81 2d3aA1 ARG 223 HG2 -0.78 0.02 -0.03 -0.04 1.67 0.85 2d3aA1 ARG 223 HG3 -0.96 -0.03 -0.07 -0.04 1.67 0.56 2d3aA1 ARG 223 HD2 -0.41 -0.02 0.01 -0.04 3.22 2.76 2d3aA1 ARG 223 HD3 -0.42 -0.02 -0.06 -0.04 3.22 2.68 2d3aA1 ILE 224 H -0.03 0.50 -0.22 -0.55 8.25 7.95 2d3aA1 ILE 224 HA 0.03 0.04 0.51 -0.75 4.18 4.01 2d3aA1 ILE 224 HB 0.01 0.16 0.23 -0.04 1.89 2.25 2d3aA1 ILE 224 HG12 0.22 -0.05 -0.05 -0.04 1.49 1.57 2d3aA1 ILE 224 HG13 0.31 0.16 -0.02 -0.04 1.21 1.62 2d3aA1 ILE 224 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.76 2d3aA1 ILE 224 HD13 0.07 -0.03 -0.19 -0.04 0.88 0.69 2d3aA1 THR 225 H -0.09 0.62 0.07 -0.55 8.28 8.34 2d3aA1 THR 225 HA -0.07 -0.06 0.43 -0.75 4.39 3.93 2d3aA1 THR 225 HB -0.08 0.12 -0.18 -0.04 4.32 4.13 2d3aA1 THR 225 HG23 -0.11 0.01 -0.10 -0.04 1.22 0.98 2d3aA1 GLU 226 H -0.11 0.49 -0.31 -0.55 8.60 8.12 2d3aA1 GLU 226 HA -0.08 -0.00 0.40 -0.75 4.29 3.85 2d3aA1 GLU 226 HB2 -0.14 0.11 0.18 -0.04 2.09 2.20 2d3aA1 GLU 226 HB3 -0.16 0.20 0.12 -0.04 1.99 2.11 2d3aA1 GLU 226 HG2 -0.10 -0.01 -0.19 -0.04 2.34 2.01 2d3aA1 GLU 226 HG3 -0.09 -0.06 0.05 -0.04 2.34 2.20 2d3aA1 ILE 227 H -0.09 0.39 -0.31 -0.55 8.25 7.69 2d3aA1 ILE 227 HA -0.06 -0.01 0.37 -0.75 4.18 3.73 2d3aA1 ILE 227 HB -0.03 0.16 0.20 -0.04 1.89 2.18 2d3aA1 ILE 227 HG12 -0.07 -0.08 0.04 -0.04 1.49 1.35 2d3aA1 ILE 227 HG13 -0.13 0.22 0.13 -0.04 1.21 1.39 2d3aA1 ILE 227 HG23 -0.01 -0.04 -0.12 -0.04 0.93 0.72 2d3aA1 ILE 227 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.83 2d3aA1 ALA 228 H -0.05 0.46 -0.14 -0.55 8.40 8.13 2d3aA1 ALA 228 HA -0.03 0.02 0.45 -0.75 4.34 4.03 2d3aA1 ALA 228 HB3 -0.04 -0.04 0.09 -0.04 1.41 1.39 2d3aA1 GLY 229 H -0.05 0.45 -0.49 -0.55 8.43 7.80 2d3aA1 GLY 229 HA2 -0.04 0.02 0.30 -0.51 4.01 3.77 2d3aA1 GLY 229 HA3 -0.03 0.02 0.59 -0.51 4.01 4.08 2d3aA1 VAL 230 H -0.05 0.46 -0.09 -0.55 8.24 8.01 2d3aA1 VAL 230 HA -0.05 0.06 0.86 -0.75 4.13 4.25 2d3aA1 VAL 230 HB -0.05 -0.03 -0.02 -0.04 2.12 1.98 2d3aA1 VAL 230 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 2d3aA1 VAL 230 HG23 -0.03 0.01 -0.18 -0.04 0.95 0.71 2d3aA1 VAL 231 H -0.07 0.61 0.23 -0.55 8.24 8.46 2d3aA1 VAL 231 HA -0.08 0.15 0.82 -0.75 4.13 4.27 2d3aA1 VAL 231 HB -0.08 0.00 -0.12 -0.04 2.12 1.89 2d3aA1 VAL 231 HG13 -0.08 0.01 -0.16 -0.04 0.97 0.71 2d3aA1 VAL 231 HG23 -0.05 -0.02 -0.17 -0.04 0.95 0.67 2d3aA1 VAL 232 H -0.12 0.19 0.16 -0.55 8.24 7.92 2d3aA1 VAL 232 HA -0.15 0.33 1.07 -0.75 4.13 4.61 2d3aA1 VAL 232 HB -0.56 -0.00 -0.25 -0.04 2.12 1.27 2d3aA1 VAL 232 HG13 -0.30 0.00 -0.11 -0.04 0.97 0.52 2d3aA1 VAL 232 HG23 -0.15 -0.01 -0.02 -0.04 0.95 0.72 2d3aA1 THR 233 H -0.23 0.59 0.31 -0.55 8.28 8.39 2d3aA1 THR 233 HA -0.16 0.21 0.94 -0.75 4.39 4.63 2d3aA1 THR 233 HB -0.10 -0.17 -0.09 -0.04 4.32 3.93 2d3aA1 THR 233 HG23 -0.05 0.02 0.04 -0.04 1.22 1.19 2d3aA1 PHE 234 H 0.07 0.17 0.08 -0.55 8.34 8.11 2d3aA1 PHE 234 HA 0.00 0.24 0.69 -0.75 4.62 4.79 2d3aA1 PHE 234 HB2 -0.02 -0.04 -0.02 -0.04 3.15 3.03 2d3aA1 PHE 234 HB3 -0.05 0.15 -0.19 -0.04 3.06 2.93 2d3aA1 PHE 234 HD2 -0.02 0.08 -0.03 -0.04 7.28 7.28 2d3aA1 PHE 234 HE2 -0.07 -0.01 -0.10 -0.04 7.38 7.16 2d3aA1 PHE 234 HZ -0.12 -0.04 -0.07 -0.04 7.32 7.05 2d3aA1 ASP 235 H 0.00 -0.05 -0.12 -0.55 8.40 7.69 2d3aA1 ASP 235 HA 0.05 0.11 0.45 -0.75 4.63 4.48 2d3aA1 ASP 235 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 2d3aA1 ASP 235 HB3 -0.03 0.02 -0.01 -0.04 2.70 2.64 2d3aA1 PRO 236 HA 0.02 0.25 0.56 -0.51 4.44 4.75 2d3aA1 PRO 236 HB2 0.04 -0.01 -0.05 -0.04 2.28 2.22 2d3aA1 PRO 236 HB3 0.03 -0.04 0.19 -0.04 2.02 2.17 2d3aA1 PRO 236 HG2 0.04 0.04 -0.13 -0.04 2.03 1.94 2d3aA1 PRO 236 HG3 0.04 0.05 -0.14 -0.04 2.03 1.94 2d3aA1 PRO 236 HD2 0.03 0.04 0.20 -0.04 3.68 3.91 2d3aA1 PRO 236 HD3 0.04 0.15 0.23 -0.04 3.65 4.04 2d3aA1 LYS 237 H 0.01 0.03 -0.54 -0.55 8.42 7.37 2d3aA1 LYS 237 HA 0.01 0.19 0.59 -0.75 4.32 4.35 2d3aA1 LYS 237 HB2 0.04 0.02 -0.44 -0.04 1.87 1.45 2d3aA1 LYS 237 HB3 0.03 -0.11 -0.11 -0.04 1.79 1.57 2d3aA1 LYS 237 HG2 0.06 -0.02 -0.13 -0.04 1.46 1.33 2d3aA1 LYS 237 HG3 0.04 0.01 -0.30 -0.04 1.46 1.17 2d3aA1 LYS 237 HD2 0.03 0.06 -0.08 -0.04 1.69 1.65 2d3aA1 LYS 237 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.66 2d3aA1 LYS 237 HE2 0.07 -0.08 0.05 -0.04 2.99 3.00 2d3aA1 LYS 237 HE3 0.06 0.11 0.04 -0.04 2.99 3.17 2d3aA1 PRO 238 HA -0.06 -0.01 0.22 -0.51 4.44 4.08 2d3aA1 PRO 238 HB2 -0.25 0.07 -0.09 -0.04 2.28 1.97 2d3aA1 PRO 238 HB3 -0.14 -0.08 -0.00 -0.04 2.02 1.76 2d3aA1 PRO 238 HG2 -0.19 0.08 -0.04 -0.04 2.03 1.83 2d3aA1 PRO 238 HG3 -0.15 0.01 -0.08 -0.04 2.03 1.77 2d3aA1 PRO 238 HD2 -0.05 0.22 -0.02 -0.04 3.68 3.78 2d3aA1 PRO 238 HD3 -0.05 0.33 -0.19 -0.04 3.65 3.70 2d3aA1 ILE 239 H -0.07 0.21 -0.28 -0.55 8.25 7.56 2d3aA1 ILE 239 HA -0.03 0.24 1.06 -0.75 4.18 4.69 2d3aA1 ILE 239 HB -0.13 -0.02 -0.02 -0.04 1.89 1.68 2d3aA1 ILE 239 HG12 -0.57 -0.11 -0.28 -0.04 1.49 0.49 2d3aA1 ILE 239 HG13 -1.23 0.01 -0.07 -0.04 1.21 -0.12 2d3aA1 ILE 239 HG23 0.09 0.05 -0.13 -0.04 0.93 0.90 2d3aA1 ILE 239 HD13 -0.59 0.08 -0.07 -0.04 0.88 0.26 2d3aA1 PRO 240 HA 0.12 0.13 0.47 -0.51 4.44 4.65 2d3aA1 PRO 240 HB2 0.15 -0.03 -0.05 -0.04 2.28 2.32 2d3aA1 PRO 240 HB3 0.11 -0.01 0.09 -0.04 2.02 2.16 2d3aA1 PRO 240 HG2 0.14 -0.01 0.05 -0.04 2.03 2.16 2d3aA1 PRO 240 HG3 0.10 0.06 0.02 -0.04 2.03 2.17 2d3aA1 PRO 240 HD2 0.22 0.06 0.16 -0.04 3.68 4.07 2d3aA1 PRO 240 HD3 0.10 0.26 0.21 -0.04 3.65 4.17 2d3aA1 GLY 241 H 0.12 0.14 0.19 -0.55 8.43 8.33 2d3aA1 GLY 241 HA2 0.08 -0.03 0.29 -0.51 4.01 3.85 2d3aA1 GLY 241 HA3 0.15 0.15 0.63 -0.51 4.01 4.43 2d3aA1 ASP 242 H -0.18 0.15 0.08 -0.55 8.40 7.90 2d3aA1 ASP 242 HA 0.01 0.08 0.34 -0.75 4.63 4.30 2d3aA1 ASP 242 HB2 -0.18 -0.04 0.12 -0.04 2.71 2.57 2d3aA1 ASP 242 HB3 -0.56 0.04 0.21 -0.04 2.70 2.35 2d3aA1 TRP 243 H -0.20 0.72 -0.03 -0.55 7.97 7.91 2d3aA1 TRP 243 HA -0.09 -0.00 0.71 -0.75 4.62 4.48 2d3aA1 TRP 243 HB2 0.00 0.17 -0.14 -0.04 3.23 3.22 2d3aA1 TRP 243 HB3 0.07 -0.02 -0.01 -0.04 3.23 3.24 2d3aA1 TRP 243 HD1 0.10 0.22 -0.43 -0.04 7.22 7.07 2d3aA1 TRP 243 HE1 -0.09 -0.04 -0.11 -0.04 10.20 9.92 2d3aA1 TRP 243 HE3 0.07 -0.09 0.11 -0.04 7.59 7.64 2d3aA1 TRP 243 HZ2 -0.22 -0.03 -0.05 -0.04 7.44 7.10 2d3aA1 TRP 243 HZ3 -0.12 0.03 0.02 -0.04 7.13 7.02 2d3aA1 TRP 243 HH2 -0.25 0.27 -0.21 -0.04 7.19 6.96 2d3aA1 ASN 244 H 0.10 0.00 0.08 -0.55 8.53 8.16 2d3aA1 ASN 244 HA -0.09 0.04 0.46 -0.75 4.76 4.42 2d3aA1 ASN 244 HB2 0.08 -0.17 0.13 -0.04 2.88 2.87 2d3aA1 ASN 244 HB3 0.04 0.26 0.07 -0.04 2.79 3.12 2d3aA1 ASN 244 HD21 0.05 -0.05 -0.05 -0.04 7.03 6.94 2d3aA1 ASN 244 HD22 0.05 -0.00 0.04 -0.04 7.74 7.79 2d3aA1 GLY 245 H 0.04 0.10 0.20 -0.55 8.43 8.22 2d3aA1 GLY 245 HA2 0.01 0.09 0.79 -0.51 4.01 4.39 2d3aA1 GLY 245 HA3 0.03 0.09 0.49 -0.51 4.01 4.11 2d3aA1 ALA 246 H 0.01 0.71 0.30 -0.55 8.40 8.88 2d3aA1 ALA 246 HA -0.03 0.09 0.95 -0.75 4.34 4.59 2d3aA1 ALA 246 HB3 -0.02 0.04 -0.14 -0.04 1.41 1.25 2d3aA1 GLY 247 H -0.08 0.13 0.19 -0.55 8.43 8.13 2d3aA1 GLY 247 HA2 -0.01 0.06 0.90 -0.51 4.01 4.45 2d3aA1 GLY 247 HA3 -0.02 0.10 0.32 -0.51 4.01 3.90 2d3aA1 ALA 248 H -0.05 0.87 -0.12 -0.55 8.40 8.55 2d3aA1 ALA 248 HA -0.18 0.41 0.66 -0.75 4.34 4.47 2d3aA1 ALA 248 HB3 -0.17 -0.01 -0.02 -0.04 1.41 1.17 2d3aA1 HIS 249 H -0.29 0.12 -0.03 -0.55 8.41 7.67 2d3aA1 HIS 249 HA -0.01 0.23 0.54 -0.75 4.63 4.64 2d3aA1 HIS 249 HB2 0.01 -0.11 0.04 -0.04 3.26 3.16 2d3aA1 HIS 249 HB3 0.04 -0.03 -0.13 -0.04 3.20 3.04 2d3aA1 HIS 249 HD2 0.01 0.14 0.00 -0.04 6.97 7.08 2d3aA1 HIS 249 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 2d3aA1 THR 250 H 0.09 0.63 0.38 -0.55 8.28 8.83 2d3aA1 THR 250 HA 0.05 0.18 1.05 -0.75 4.39 4.91 2d3aA1 THR 250 HB 0.04 -0.07 0.22 -0.04 4.32 4.47 2d3aA1 THR 250 HG23 0.13 -0.01 -0.11 -0.04 1.22 1.19 2d3aA1 ASN 251 H 0.06 0.83 0.35 -0.55 8.53 9.22 2d3aA1 ASN 251 HA 0.06 0.29 1.09 -0.75 4.76 5.45 2d3aA1 ASN 251 HB2 -0.09 -0.03 0.17 -0.04 2.88 2.90 2d3aA1 ASN 251 HB3 -0.20 -0.05 -0.01 -0.04 2.79 2.49 2d3aA1 ASN 251 HD21 0.10 -0.05 -0.18 -0.04 7.03 6.86 2d3aA1 ASN 251 HD22 0.02 0.33 -0.04 -0.04 7.74 8.01 2d3aA1 TYR 252 H -0.06 0.50 0.38 -0.55 8.29 8.55 2d3aA1 TYR 252 HA -0.18 0.45 1.09 -0.75 4.56 5.16 2d3aA1 TYR 252 HB2 -0.10 0.03 -0.32 -0.04 3.06 2.62 2d3aA1 TYR 252 HB3 -0.73 -0.04 0.03 -0.04 2.98 2.19 2d3aA1 TYR 252 HD2 -0.46 0.06 -0.07 -0.04 7.15 6.64 2d3aA1 TYR 252 HE2 0.01 -0.01 -0.12 -0.04 6.85 6.69 2d3aA1 SER 253 H -0.45 0.56 0.37 -0.55 8.46 8.39 2d3aA1 SER 253 HA -0.39 0.04 0.62 -0.75 4.49 4.00 2d3aA1 SER 253 HB2 -0.13 0.18 0.15 -0.04 3.95 4.11 2d3aA1 SER 253 HB3 0.05 -0.07 -0.08 -0.04 3.93 3.79 2d3aA1 THR 254 H -0.32 0.09 0.19 -0.55 8.28 7.69 2d3aA1 THR 254 HA -0.32 0.31 0.82 -0.75 4.39 4.45 2d3aA1 THR 254 HB -0.11 0.05 0.16 -0.04 4.32 4.39 2d3aA1 THR 254 HG23 -0.11 0.02 -0.07 -0.04 1.22 1.02 2d3aA1 GLU 255 H -0.23 1.07 0.29 -0.55 8.60 9.18 2d3aA1 GLU 255 HA -0.32 0.05 0.46 -0.75 4.29 3.73 2d3aA1 GLU 255 HB2 -0.14 0.24 0.10 -0.04 2.09 2.25 2d3aA1 GLU 255 HB3 -0.10 -0.13 0.17 -0.04 1.99 1.89 2d3aA1 GLU 255 HG2 -0.07 0.07 0.01 -0.04 2.34 2.32 2d3aA1 GLU 255 HG3 -0.09 -0.07 -0.14 -0.04 2.34 1.99 2d3aA1 SER 256 H -0.09 0.12 -0.15 -0.55 8.46 7.79 2d3aA1 SER 256 HA -0.06 0.11 0.43 -0.75 4.49 4.22 2d3aA1 SER 256 HB2 -0.03 0.03 0.07 -0.04 3.95 3.98 2d3aA1 SER 256 HB3 -0.03 0.02 0.06 -0.04 3.93 3.94 2d3aA1 MET 257 H -0.12 0.22 -0.32 -0.55 8.47 7.71 2d3aA1 MET 257 HA -0.01 0.10 0.72 -0.75 4.52 4.58 2d3aA1 MET 257 HB2 -0.12 -0.05 0.27 -0.04 2.15 2.21 2d3aA1 MET 257 HB3 0.00 0.10 0.08 -0.04 2.03 2.17 2d3aA1 MET 257 HG2 0.05 0.01 -0.06 -0.04 2.63 2.58 2d3aA1 MET 257 HG3 -0.01 -0.03 -0.05 -0.04 2.56 2.42 2d3aA1 MET 257 HE3 0.19 0.03 -0.09 -0.04 2.10 2.19 2d3aA1 ARG 258 H -0.16 0.38 -0.08 -0.55 8.46 8.05 2d3aA1 ARG 258 HA -0.05 0.04 0.74 -0.75 4.34 4.33 2d3aA1 ARG 258 HB2 -0.18 -0.02 0.05 -0.04 1.90 1.71 2d3aA1 ARG 258 HB3 -0.10 -0.06 0.05 -0.04 1.80 1.65 2d3aA1 ARG 258 HG2 -0.30 -0.01 -0.06 -0.04 1.67 1.26 2d3aA1 ARG 258 HG3 -0.39 0.10 0.01 -0.04 1.67 1.35 2d3aA1 ARG 258 HD2 -0.68 -0.04 -0.07 -0.04 3.22 2.39 2d3aA1 ARG 258 HD3 -0.76 -0.05 -0.14 -0.04 3.22 2.23 2d3aA1 LYS 259 H -0.07 0.14 -0.40 -0.55 8.42 7.54 2d3aA1 LYS 259 HA -0.04 0.10 0.68 -0.75 4.32 4.31 2d3aA1 LYS 259 HB2 -0.06 0.18 0.10 -0.04 1.87 2.05 2d3aA1 LYS 259 HB3 -0.03 0.10 -0.01 -0.04 1.79 1.80 2d3aA1 LYS 259 HG2 -0.02 -0.17 0.13 -0.04 1.46 1.36 2d3aA1 LYS 259 HG3 -0.04 0.02 0.07 -0.04 1.46 1.47 2d3aA1 LYS 259 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.63 2d3aA1 LYS 259 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.59 2d3aA1 LYS 259 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2d3aA1 LYS 259 HE3 -0.07 0.13 -0.04 -0.04 2.99 2.96 2d3aA1 GLU 260 H -0.01 0.07 0.13 -0.55 8.60 8.24 2d3aA1 GLU 260 HA 0.00 0.05 0.33 -0.75 4.29 3.92 2d3aA1 GLU 260 HB2 -0.00 -0.01 0.17 -0.04 2.09 2.21 2d3aA1 GLU 260 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 2d3aA1 GLU 260 HG2 0.00 -0.01 0.04 -0.04 2.34 2.34 2d3aA1 GLU 260 HG3 0.01 -0.02 0.06 -0.04 2.34 2.34 2d3aA1 GLY 261 H 0.02 0.14 0.20 -0.55 8.43 8.24 2d3aA1 GLY 261 HA2 0.05 0.01 0.44 -0.51 4.01 4.00 2d3aA1 GLY 261 HA3 0.02 0.01 0.52 -0.51 4.01 4.05 2d3aA1 GLY 262 H 0.03 0.36 -0.05 -0.55 8.43 8.22 2d3aA1 GLY 262 HA2 0.01 0.13 0.56 -0.51 4.01 4.21 2d3aA1 GLY 262 HA3 0.02 0.31 0.44 -0.51 4.01 4.28 2d3aA1 TYR 263 H 0.16 0.71 -0.03 -0.55 8.29 8.58 2d3aA1 TYR 263 HA -0.01 -0.02 0.23 -0.75 4.56 4.00 2d3aA1 TYR 263 HB2 0.00 0.07 -0.10 -0.04 3.06 3.00 2d3aA1 TYR 263 HB3 0.00 -0.01 0.02 -0.04 2.98 2.95 2d3aA1 TYR 263 HD2 0.01 -0.00 -0.02 -0.04 7.15 7.10 2d3aA1 TYR 263 HE2 0.07 -0.01 -0.06 -0.04 6.85 6.80 2d3aA1 GLU 264 H 0.04 0.35 -0.33 -0.55 8.60 8.11 2d3aA1 GLU 264 HA -0.16 0.02 0.51 -0.75 4.29 3.90 2d3aA1 GLU 264 HB2 -0.02 0.21 0.15 -0.04 2.09 2.38 2d3aA1 GLU 264 HB3 -0.05 -0.02 0.02 -0.04 1.99 1.90 2d3aA1 GLU 264 HG2 0.01 0.00 0.07 -0.04 2.34 2.37 2d3aA1 GLU 264 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 2d3aA1 VAL 265 H -0.01 0.32 -0.05 -0.55 8.24 7.95 2d3aA1 VAL 265 HA -0.03 0.03 0.48 -0.75 4.13 3.86 2d3aA1 VAL 265 HB 0.01 0.09 0.02 -0.04 2.12 2.19 2d3aA1 VAL 265 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.86 2d3aA1 VAL 265 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 2d3aA1 ILE 266 H 0.00 0.51 -0.19 -0.55 8.25 8.03 2d3aA1 ILE 266 HA -0.00 0.01 0.42 -0.75 4.18 3.86 2d3aA1 ILE 266 HB 0.10 0.16 0.09 -0.04 1.89 2.19 2d3aA1 ILE 266 HG12 0.30 -0.04 -0.09 -0.04 1.49 1.61 2d3aA1 ILE 266 HG13 0.11 0.08 -0.06 -0.04 1.21 1.31 2d3aA1 ILE 266 HG23 -0.07 -0.02 -0.22 -0.04 0.93 0.58 2d3aA1 ILE 266 HD13 0.18 0.01 -0.36 -0.04 0.88 0.66 2d3aA1 LYS 267 H -0.29 0.56 -0.06 -0.55 8.42 8.08 2d3aA1 LYS 267 HA -0.64 -0.03 0.29 -0.75 4.32 3.19 2d3aA1 LYS 267 HB2 -0.25 0.13 0.08 -0.04 1.87 1.79 2d3aA1 LYS 267 HB3 -0.29 -0.06 0.03 -0.04 1.79 1.43 2d3aA1 LYS 267 HG2 -0.57 -0.08 0.00 -0.04 1.46 0.77 2d3aA1 LYS 267 HG3 -0.62 0.29 0.11 -0.04 1.46 1.20 2d3aA1 LYS 267 HD2 -0.26 0.01 -0.00 -0.04 1.69 1.40 2d3aA1 LYS 267 HD3 -0.12 -0.03 -0.02 -0.04 1.68 1.47 2d3aA1 LYS 267 HE2 -0.45 -0.04 -0.05 -0.04 2.99 2.41 2d3aA1 LYS 267 HE3 -0.93 0.01 -0.10 -0.04 2.99 1.93 2d3aA1 ALA 268 H -0.16 0.38 -0.41 -0.55 8.40 7.67 2d3aA1 ALA 268 HA -0.11 -0.00 0.46 -0.75 4.34 3.94 2d3aA1 ALA 268 HB3 -0.06 0.04 0.11 -0.04 1.41 1.46 2d3aA1 ALA 269 H -0.09 0.64 0.01 -0.55 8.40 8.42 2d3aA1 ALA 269 HA 0.03 0.09 0.48 -0.75 4.34 4.19 2d3aA1 ALA 269 HB3 0.09 0.02 0.11 -0.04 1.41 1.59 2d3aA1 ILE 270 H -0.40 0.68 -0.11 -0.55 8.25 7.87 2d3aA1 ILE 270 HA -0.29 -0.01 0.37 -0.75 4.18 3.50 2d3aA1 ILE 270 HB -0.74 0.12 0.07 -0.04 1.89 1.30 2d3aA1 ILE 270 HG12 -0.69 -0.05 -0.07 -0.04 1.49 0.64 2d3aA1 ILE 270 HG13 -0.97 0.12 -0.04 -0.04 1.21 0.28 2d3aA1 ILE 270 HG23 -0.65 -0.02 -0.19 -0.04 0.93 0.02 2d3aA1 ILE 270 HD13 -0.96 -0.03 -0.18 -0.04 0.88 -0.33 2d3aA1 GLU 271 H -0.23 0.50 -0.31 -0.55 8.60 8.02 2d3aA1 GLU 271 HA -0.13 -0.06 0.37 -0.75 4.29 3.72 2d3aA1 GLU 271 HB2 -0.12 0.17 0.21 -0.04 2.09 2.31 2d3aA1 GLU 271 HB3 -0.07 0.16 0.15 -0.04 1.99 2.18 2d3aA1 GLU 271 HG2 -0.04 -0.03 0.02 -0.04 2.34 2.25 2d3aA1 GLU 271 HG3 -0.04 -0.02 -0.02 -0.04 2.34 2.22 2d3aA1 LYS 272 H -0.03 0.48 -0.18 -0.55 8.42 8.13 2d3aA1 LYS 272 HA 0.22 -0.03 0.45 -0.75 4.32 4.20 2d3aA1 LYS 272 HB2 0.13 0.09 0.11 -0.04 1.87 2.15 2d3aA1 LYS 272 HB3 0.43 0.06 0.06 -0.04 1.79 2.31 2d3aA1 LYS 272 HG2 0.07 -0.14 0.03 -0.04 1.46 1.38 2d3aA1 LYS 272 HG3 0.06 0.08 0.05 -0.04 1.46 1.60 2d3aA1 LYS 272 HD2 0.29 0.30 0.06 -0.04 1.69 2.30 2d3aA1 LYS 272 HD3 0.05 -0.16 -0.01 -0.04 1.68 1.51 2d3aA1 LYS 272 HE2 0.01 -0.16 -0.03 -0.04 2.99 2.77 2d3aA1 LYS 272 HE3 0.07 0.00 -0.01 -0.04 2.99 3.02 2d3aA1 LEU 273 H -0.07 0.58 -0.09 -0.55 8.37 8.24 2d3aA1 LEU 273 HA -0.26 -0.01 0.39 -0.75 4.35 3.72 2d3aA1 LEU 273 HB2 -0.03 0.14 0.14 -0.04 1.64 1.85 2d3aA1 LEU 273 HB3 0.08 -0.08 -0.07 -0.04 1.64 1.53 2d3aA1 LEU 273 HG 0.04 0.15 -0.02 -0.04 1.64 1.77 2d3aA1 LEU 273 HD13 0.27 -0.03 -0.11 -0.04 0.93 1.01 2d3aA1 LEU 273 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 2d3aA1 LYS 274 H -0.46 0.65 -0.18 -0.55 8.42 7.87 2d3aA1 LYS 274 HA -1.78 -0.05 0.37 -0.75 4.32 2.11 2d3aA1 LYS 274 HB2 -0.67 -0.02 0.05 -0.04 1.87 1.19 2d3aA1 LYS 274 HB3 -0.30 0.20 0.11 -0.04 1.79 1.76 2d3aA1 LYS 274 HG2 -0.24 -0.00 -0.14 -0.04 1.46 1.04 2d3aA1 LYS 274 HG3 -0.48 -0.07 0.03 -0.04 1.46 0.89 2d3aA1 LYS 274 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.67 2d3aA1 LYS 274 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2d3aA1 LYS 274 HE2 -0.06 0.08 -0.03 -0.04 2.99 2.95 2d3aA1 LYS 274 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.85 2d3aA1 LEU 275 H -0.15 0.41 -0.33 -0.55 8.37 7.75 2d3aA1 LEU 275 HA -0.06 0.00 0.39 -0.75 4.35 3.93 2d3aA1 LEU 275 HB2 0.20 0.17 0.13 -0.04 1.64 2.10 2d3aA1 LEU 275 HB3 0.17 -0.09 0.08 -0.04 1.64 1.76 2d3aA1 LEU 275 HG 0.02 0.25 0.10 -0.04 1.64 1.97 2d3aA1 LEU 275 HD13 0.18 -0.02 0.00 -0.04 0.93 1.05 2d3aA1 LEU 275 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 2d3aA1 ARG 276 H -0.26 0.43 -0.21 -0.55 8.46 7.87 2d3aA1 ARG 276 HA -0.21 0.13 0.92 -0.75 4.34 4.43 2d3aA1 ARG 276 HB2 -0.49 0.10 0.09 -0.04 1.90 1.56 2d3aA1 ARG 276 HB3 -0.31 -0.12 0.16 -0.04 1.80 1.48 2d3aA1 ARG 276 HG2 -0.66 -0.01 -0.12 -0.04 1.67 0.84 2d3aA1 ARG 276 HG3 -0.96 0.12 -0.09 -0.04 1.67 0.70 2d3aA1 ARG 276 HD2 -2.67 0.01 -0.04 -0.04 3.22 0.48 2d3aA1 ARG 276 HD3 -0.81 0.02 -0.01 -0.04 3.22 2.38 2d3aA1 HIS 277 H -0.06 0.38 -0.40 -0.55 8.41 7.79 2d3aA1 HIS 277 HA -0.10 0.05 0.36 -0.75 4.63 4.19 2d3aA1 HIS 277 HB2 -0.07 0.15 0.13 -0.04 3.26 3.44 2d3aA1 HIS 277 HB3 -0.02 -0.07 0.13 -0.04 3.20 3.19 2d3aA1 HIS 277 HD2 0.05 -0.08 -0.16 -0.04 6.97 6.73 2d3aA1 HIS 277 HE1 0.11 -0.02 0.00 -0.04 7.75 7.81 2d3aA1 LYS 278 H 0.07 0.19 -0.04 -0.55 8.42 8.09 2d3aA1 LYS 278 HA -0.04 0.08 0.38 -0.75 4.32 3.99 2d3aA1 LYS 278 HB2 0.03 0.04 0.12 -0.04 1.87 2.02 2d3aA1 LYS 278 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.71 2d3aA1 LYS 278 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 2d3aA1 LYS 278 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 2d3aA1 LYS 278 HD2 0.10 0.04 0.05 -0.04 1.69 1.84 2d3aA1 LYS 278 HD3 0.05 0.01 0.04 -0.04 1.68 1.74 2d3aA1 LYS 278 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2d3aA1 LYS 278 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 2d3aA1 GLU 279 H -0.08 0.17 -0.44 -0.55 8.60 7.70 2d3aA1 GLU 279 HA -0.07 0.05 0.31 -0.75 4.29 3.83 2d3aA1 GLU 279 HB2 -0.07 0.02 -0.03 -0.04 2.09 1.96 2d3aA1 GLU 279 HB3 -0.06 -0.03 0.02 -0.04 1.99 1.87 2d3aA1 GLU 279 HG2 -0.10 0.22 0.05 -0.04 2.34 2.48 2d3aA1 GLU 279 HG3 -0.15 -0.00 -0.00 -0.04 2.34 2.15 2d3aA1 HIS 280 H -0.05 0.47 -0.09 -0.55 8.41 8.20 2d3aA1 HIS 280 HA -0.36 0.03 0.59 -0.75 4.63 4.14 2d3aA1 HIS 280 HB2 -0.40 0.15 0.18 -0.04 3.26 3.15 2d3aA1 HIS 280 HB3 -1.15 -0.05 -0.03 -0.04 3.20 1.93 2d3aA1 HIS 280 HD2 -0.22 -0.05 -0.06 -0.04 6.97 6.60 2d3aA1 HIS 280 HE1 0.04 -0.03 -0.17 -0.04 7.75 7.54 2d3aA1 ILE 281 H -0.36 0.70 0.02 -0.55 8.25 8.07 2d3aA1 ILE 281 HA -0.17 -0.00 0.33 -0.75 4.18 3.58 2d3aA1 ILE 281 HB -0.19 0.15 0.16 -0.04 1.89 1.97 2d3aA1 ILE 281 HG12 -0.79 0.11 -0.01 -0.04 1.49 0.75 2d3aA1 ILE 281 HG13 -0.18 0.07 0.03 -0.04 1.21 1.08 2d3aA1 ILE 281 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2d3aA1 ILE 281 HD13 -0.08 -0.03 0.00 -0.04 0.88 0.74 2d3aA1 ALA 282 H -0.10 0.41 -0.29 -0.55 8.40 7.88 2d3aA1 ALA 282 HA -0.01 -0.04 0.28 -0.75 4.34 3.81 2d3aA1 ALA 282 HB3 -0.03 0.03 0.08 -0.04 1.41 1.44 2d3aA1 ALA 283 H -0.07 0.70 -0.52 -0.55 8.40 7.96 2d3aA1 ALA 283 HA 0.04 0.10 0.93 -0.75 4.34 4.65 2d3aA1 ALA 283 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 2d3aA1 TYR 284 H 0.14 0.68 -0.04 -0.55 8.29 8.51 2d3aA1 TYR 284 HA -0.02 0.12 0.71 -0.75 4.56 4.62 2d3aA1 TYR 284 HB2 0.00 0.15 0.10 -0.04 3.06 3.27 2d3aA1 TYR 284 HB3 0.02 -0.08 0.12 -0.04 2.98 3.01 2d3aA1 TYR 284 HD2 0.01 0.03 -0.42 -0.04 7.15 6.73 2d3aA1 TYR 284 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.73 2d3aA1 GLY 285 H 0.09 0.11 -0.38 -0.55 8.43 7.70 2d3aA1 GLY 285 HA2 0.04 0.03 0.23 -0.51 4.01 3.80 2d3aA1 GLY 285 HA3 0.03 0.12 0.66 -0.51 4.01 4.32 2d3aA1 GLU 286 H 0.04 0.17 0.09 -0.55 8.60 8.37 2d3aA1 GLU 286 HA 0.04 0.11 0.74 -0.75 4.29 4.43 2d3aA1 GLU 286 HB2 0.04 -0.01 0.04 -0.04 2.09 2.11 2d3aA1 GLU 286 HB3 0.04 0.06 0.10 -0.04 1.99 2.14 2d3aA1 GLU 286 HG2 0.04 -0.04 0.15 -0.04 2.34 2.45 2d3aA1 GLU 286 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 2d3aA1 GLY 287 H 0.04 0.15 0.18 -0.55 8.43 8.26 2d3aA1 GLY 287 HA2 0.04 0.03 0.38 -0.51 4.01 3.95 2d3aA1 GLY 287 HA3 0.04 0.22 0.76 -0.51 4.01 4.51 2d3aA1 ASN 288 H 0.05 0.30 -0.22 -0.55 8.53 8.11 2d3aA1 ASN 288 HA 0.06 0.06 0.29 -0.75 4.76 4.41 2d3aA1 ASN 288 HB2 0.07 0.30 0.08 -0.04 2.88 3.30 2d3aA1 ASN 288 HB3 0.07 -0.00 -0.02 -0.04 2.79 2.80 2d3aA1 ASN 288 HD21 0.12 0.42 0.18 -0.04 7.03 7.71 2d3aA1 ASN 288 HD22 0.14 -0.01 0.02 -0.04 7.74 7.85 2d3aA1 GLU 289 H 0.05 0.02 -0.37 -0.55 8.60 7.74 2d3aA1 GLU 289 HA 0.05 0.10 0.41 -0.75 4.29 4.10 2d3aA1 GLU 289 HB2 0.04 0.05 -0.15 -0.04 2.09 2.00 2d3aA1 GLU 289 HB3 0.04 0.02 0.05 -0.04 1.99 2.07 2d3aA1 GLU 289 HG2 0.04 0.04 -0.00 -0.04 2.34 2.37 2d3aA1 GLU 289 HG3 0.04 -0.02 0.02 -0.04 2.34 2.35 2d3aA1 ARG 290 H 0.05 0.53 -0.23 -0.55 8.46 8.26 2d3aA1 ARG 290 HA 0.05 0.07 0.43 -0.75 4.34 4.14 2d3aA1 ARG 290 HB2 0.04 0.06 0.03 -0.04 1.90 1.99 2d3aA1 ARG 290 HB3 0.05 0.02 0.05 -0.04 1.80 1.87 2d3aA1 ARG 290 HG2 0.04 -0.02 -0.04 -0.04 1.67 1.61 2d3aA1 ARG 290 HG3 0.04 -0.10 0.02 -0.04 1.67 1.59 2d3aA1 ARG 290 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 2d3aA1 ARG 290 HD3 0.04 -0.08 0.02 -0.04 3.22 3.15 2d3aA1 ARG 291 H 0.06 0.09 -0.32 -0.55 8.46 7.74 2d3aA1 ARG 291 HA 0.07 0.15 0.65 -0.75 4.34 4.45 2d3aA1 ARG 291 HB2 0.05 0.03 -0.08 -0.04 1.90 1.86 2d3aA1 ARG 291 HB3 0.06 -0.01 0.11 -0.04 1.80 1.92 2d3aA1 ARG 291 HG2 0.08 0.01 -0.32 -0.04 1.67 1.40 2d3aA1 ARG 291 HG3 0.07 -0.05 -0.05 -0.04 1.67 1.61 2d3aA1 ARG 291 HD2 0.06 -0.05 -0.31 -0.04 3.22 2.88 2d3aA1 ARG 291 HD3 0.04 0.09 -0.05 -0.04 3.22 3.26 2d3aA1 LEU 292 H 0.07 0.62 0.07 -0.55 8.37 8.58 2d3aA1 LEU 292 HA 0.08 0.03 0.30 -0.75 4.35 4.01 2d3aA1 LEU 292 HB2 0.08 -0.09 0.20 -0.04 1.64 1.79 2d3aA1 LEU 292 HB3 0.09 0.24 0.06 -0.04 1.64 1.98 2d3aA1 LEU 292 HG 0.09 -0.04 0.05 -0.04 1.64 1.70 2d3aA1 LEU 292 HD13 0.12 0.03 0.03 -0.04 0.93 1.07 2d3aA1 LEU 292 HD23 0.10 0.03 -0.05 -0.04 0.89 0.93 2d3aA1 THR 293 H 0.07 0.28 0.20 -0.55 8.28 8.28 2d3aA1 THR 293 HA 0.05 0.16 0.82 -0.75 4.39 4.66 2d3aA1 THR 293 HB 0.04 -0.07 0.05 -0.04 4.32 4.30 2d3aA1 THR 293 HG23 0.07 0.06 -0.39 -0.04 1.22 0.92 2d3aA1 GLY 294 H 0.03 0.16 -0.39 -0.55 8.43 7.68 2d3aA1 GLY 294 HA2 0.00 0.11 0.16 -0.51 4.01 3.77 2d3aA1 GLY 294 HA3 -0.01 0.08 0.67 -0.51 4.01 4.25 2d3aA1 ARG 295 H -0.01 0.05 -0.52 -0.55 8.46 7.43 2d3aA1 ARG 295 HA -0.12 0.15 0.83 -0.75 4.34 4.44 2d3aA1 ARG 295 HB2 -0.11 0.05 -0.04 -0.04 1.90 1.76 2d3aA1 ARG 295 HB3 -0.56 0.01 0.00 -0.04 1.80 1.21 2d3aA1 ARG 295 HG2 -0.21 -0.04 0.04 -0.04 1.67 1.42 2d3aA1 ARG 295 HG3 -0.11 0.03 -0.13 -0.04 1.67 1.42 2d3aA1 ARG 295 HD2 -0.19 -0.00 -0.03 -0.04 3.22 2.96 2d3aA1 ARG 295 HD3 -0.10 -0.01 -0.03 -0.04 3.22 3.04 2d3aA1 HIS 296 H -0.34 0.12 0.09 -0.55 8.41 7.73 2d3aA1 HIS 296 HA -0.01 -0.01 0.28 -0.75 4.63 4.13 2d3aA1 HIS 296 HB2 0.03 0.18 -0.00 -0.04 3.26 3.43 2d3aA1 HIS 296 HB3 0.03 -0.06 0.11 -0.04 3.20 3.24 2d3aA1 HIS 296 HD2 -0.04 -0.02 -0.11 -0.04 6.97 6.76 2d3aA1 HIS 296 HE1 -0.03 0.03 -0.10 -0.04 7.75 7.61 2d3aA1 GLU 297 H -0.01 0.01 -0.24 -0.55 8.60 7.81 2d3aA1 GLU 297 HA 0.00 0.00 0.12 -0.75 4.29 3.66 2d3aA1 GLU 297 HB2 0.06 0.16 0.04 -0.04 2.09 2.31 2d3aA1 GLU 297 HB3 0.02 0.01 0.13 -0.04 1.99 2.11 2d3aA1 GLU 297 HG2 -0.02 -0.04 -0.08 -0.04 2.34 2.16 2d3aA1 GLU 297 HG3 0.02 -0.12 -0.35 -0.04 2.34 1.84 2d3aA1 THR 298 H 0.03 0.11 -0.48 -0.55 8.28 7.39 2d3aA1 THR 298 HA 0.05 0.23 0.59 -0.75 4.39 4.51 2d3aA1 THR 298 HB 0.07 0.04 -0.01 -0.04 4.32 4.37 2d3aA1 THR 298 HG23 0.10 0.08 -0.26 -0.04 1.22 1.10 2d3aA1 ALA 299 H 0.03 0.21 -0.14 -0.55 8.40 7.96 2d3aA1 ALA 299 HA -0.00 0.18 0.74 -0.75 4.34 4.50 2d3aA1 ALA 299 HB3 -0.02 0.00 -0.19 -0.04 1.41 1.16 2d3aA1 ASP 300 H 0.01 0.11 -0.04 -0.55 8.40 7.93 2d3aA1 ASP 300 HA 0.04 0.14 0.06 -0.75 4.63 4.11 2d3aA1 ASP 300 HB2 0.02 0.13 -0.10 -0.04 2.71 2.72 2d3aA1 ASP 300 HB3 0.02 -0.05 0.04 -0.04 2.70 2.66 2d3aA1 ILE 301 H 0.07 0.40 0.18 -0.55 8.25 8.35 2d3aA1 ILE 301 HA 0.15 0.10 0.30 -0.75 4.18 3.98 2d3aA1 ILE 301 HB 0.09 -0.03 -0.13 -0.04 1.89 1.78 2d3aA1 ILE 301 HG12 0.07 0.10 0.17 -0.04 1.49 1.78 2d3aA1 ILE 301 HG13 0.07 -0.06 0.29 -0.04 1.21 1.47 2d3aA1 ILE 301 HG23 0.07 -0.01 0.00 -0.04 0.93 0.95 2d3aA1 ILE 301 HD13 0.05 -0.03 0.03 -0.04 0.88 0.90 2d3aA1 ASN 302 H 0.08 -0.04 -0.32 -0.55 8.53 7.70 2d3aA1 ASN 302 HA 0.13 0.12 0.44 -0.75 4.76 4.70 2d3aA1 ASN 302 HB2 0.04 -0.04 -0.01 -0.04 2.88 2.83 2d3aA1 ASN 302 HB3 0.05 -0.00 0.01 -0.04 2.79 2.80 2d3aA1 ASN 302 HD21 0.04 0.02 -0.00 -0.04 7.03 7.04 2d3aA1 ASN 302 HD22 0.04 -0.00 0.00 -0.04 7.74 7.74 2d3aA1 THR 303 H 0.02 0.05 -0.21 -0.55 8.28 7.60 2d3aA1 THR 303 HA -0.03 0.12 0.77 -0.75 4.39 4.49 2d3aA1 THR 303 HB -0.01 0.04 0.04 -0.04 4.32 4.35 2d3aA1 THR 303 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 2d3aA1 PHE 304 H 0.02 0.20 0.18 -0.55 8.34 8.18 2d3aA1 PHE 304 HA -0.18 0.17 0.62 -0.75 4.62 4.48 2d3aA1 PHE 304 HB2 -0.62 0.08 0.04 -0.04 3.15 2.61 2d3aA1 PHE 304 HB3 -0.16 -0.02 0.13 -0.04 3.06 2.98 2d3aA1 PHE 304 HD2 0.17 -0.01 -0.22 -0.04 7.28 7.18 2d3aA1 PHE 304 HE2 0.14 -0.03 -0.21 -0.04 7.38 7.23 2d3aA1 PHE 304 HZ -0.00 -0.02 -0.11 -0.04 7.32 7.14 2d3aA1 SER 305 H -0.54 0.18 0.19 -0.55 8.46 7.75 2d3aA1 SER 305 HA 0.10 0.16 0.52 -0.75 4.49 4.51 2d3aA1 SER 305 HB2 -0.08 0.04 0.10 -0.04 3.95 3.96 2d3aA1 SER 305 HB3 -0.04 0.12 0.04 -0.04 3.93 4.01 2d3aA1 TRP 306 H -0.09 0.29 0.21 -0.55 7.97 7.83 2d3aA1 TRP 306 HA -0.10 0.27 0.56 -0.75 4.62 4.60 2d3aA1 TRP 306 HB2 -0.01 0.03 0.07 -0.04 3.23 3.28 2d3aA1 TRP 306 HB3 -0.04 0.04 -0.06 -0.04 3.23 3.13 2d3aA1 TRP 306 HD1 0.19 -0.02 -0.14 -0.04 7.22 7.21 2d3aA1 TRP 306 HE1 0.03 0.02 -0.06 -0.04 10.20 10.15 2d3aA1 TRP 306 HE3 0.04 0.04 -0.16 -0.04 7.59 7.47 2d3aA1 TRP 306 HZ2 -0.04 0.02 -0.05 -0.04 7.44 7.33 2d3aA1 TRP 306 HZ3 0.11 -0.01 -0.15 -0.04 7.13 7.04 2d3aA1 TRP 306 HH2 -0.04 0.00 -0.07 -0.04 7.19 7.04 2d3aA1 GLY 307 H 0.26 0.49 0.29 -0.55 8.43 8.93 2d3aA1 GLY 307 HA2 -0.47 0.10 0.52 -0.51 4.01 3.65 2d3aA1 GLY 307 HA3 -0.16 -0.00 0.30 -0.51 4.01 3.64 2d3aA1 VAL 308 H -0.07 0.13 0.13 -0.55 8.24 7.88 2d3aA1 VAL 308 HA 0.14 0.19 0.58 -0.75 4.13 4.29 2d3aA1 VAL 308 HB 0.01 -0.04 0.17 -0.04 2.12 2.22 2d3aA1 VAL 308 HG13 0.03 0.04 -0.13 -0.04 0.97 0.87 2d3aA1 VAL 308 HG23 0.14 0.01 -0.03 -0.04 0.95 1.03 2d3aA1 ALA 309 H -0.00 0.11 0.04 -0.55 8.40 8.00 2d3aA1 ALA 309 HA 0.03 0.26 0.79 -0.75 4.34 4.66 2d3aA1 ALA 309 HB3 0.00 -0.00 0.12 -0.04 1.41 1.49 2d3aA1 ASN 310 H 0.02 0.28 -0.87 -0.55 8.53 7.42 2d3aA1 ASN 310 HA -0.02 0.13 0.48 -0.75 4.76 4.60 2d3aA1 ASN 310 HB2 -0.05 -0.09 -0.15 -0.04 2.88 2.56 2d3aA1 ASN 310 HB3 -0.03 0.07 -0.08 -0.04 2.79 2.71 2d3aA1 ASN 310 HD21 -0.07 0.08 -0.20 -0.04 7.03 6.80 2d3aA1 ASN 310 HD22 -0.09 0.02 -0.19 -0.04 7.74 7.44 2d3aA1 ARG 311 H -0.02 0.22 0.15 -0.55 8.46 8.26 2d3aA1 ARG 311 HA -0.02 0.21 0.41 -0.75 4.34 4.19 2d3aA1 ARG 311 HB2 -0.02 -0.03 0.06 -0.04 1.90 1.87 2d3aA1 ARG 311 HB3 -0.01 0.07 0.07 -0.04 1.80 1.89 2d3aA1 ARG 311 HG2 -0.00 0.07 -0.08 -0.04 1.67 1.61 2d3aA1 ARG 311 HG3 0.00 -0.04 -0.17 -0.04 1.67 1.42 2d3aA1 ARG 311 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 2d3aA1 ARG 311 HD3 0.03 0.04 -0.05 -0.04 3.22 3.20 2d3aA1 GLY 312 H -0.03 -0.07 -0.42 -0.55 8.43 7.37 2d3aA1 GLY 312 HA2 -0.02 0.25 0.47 -0.51 4.01 4.20 2d3aA1 GLY 312 HA3 -0.03 -0.04 0.15 -0.51 4.01 3.58 2d3aA1 ALA 313 H -0.03 0.26 -0.58 -0.55 8.40 7.50 2d3aA1 ALA 313 HA -0.06 0.10 0.45 -0.75 4.34 4.08 2d3aA1 ALA 313 HB3 -0.03 0.02 -0.25 -0.04 1.41 1.11 2d3aA1 SER 314 H -0.17 0.05 0.11 -0.55 8.46 7.91 2d3aA1 SER 314 HA -0.04 0.08 0.43 -0.75 4.49 4.21 2d3aA1 SER 314 HB2 -0.84 0.13 0.26 -0.04 3.95 3.46 2d3aA1 SER 314 HB3 -0.22 0.01 0.09 -0.04 3.93 3.77 2d3aA1 VAL 315 H -0.07 0.31 0.11 -0.55 8.24 8.05 2d3aA1 VAL 315 HA 0.13 0.28 1.04 -0.75 4.13 4.82 2d3aA1 VAL 315 HB 0.11 -0.05 0.09 -0.04 2.12 2.23 2d3aA1 VAL 315 HG13 0.20 -0.01 -0.16 -0.04 0.97 0.96 2d3aA1 VAL 315 HG23 0.20 -0.01 -0.10 -0.04 0.95 1.00 2d3aA1 ARG 316 H 0.19 0.61 0.36 -0.55 8.46 9.07 2d3aA1 ARG 316 HA 0.18 0.20 1.00 -0.75 4.34 4.96 2d3aA1 ARG 316 HB2 0.06 0.20 -0.15 -0.04 1.90 1.96 2d3aA1 ARG 316 HB3 0.06 -0.00 -0.04 -0.04 1.80 1.77 2d3aA1 ARG 316 HG2 0.09 -0.13 -0.39 -0.04 1.67 1.20 2d3aA1 ARG 316 HG3 0.08 0.28 -0.09 -0.04 1.67 1.90 2d3aA1 ARG 316 HD2 0.03 -0.10 -0.56 -0.04 3.22 2.55 2d3aA1 ARG 316 HD3 0.03 0.05 -0.27 -0.04 3.22 2.99 2d3aA1 VAL 317 H 0.21 0.58 0.40 -0.55 8.24 8.88 2d3aA1 VAL 317 HA 0.14 0.10 1.02 -0.75 4.13 4.64 2d3aA1 VAL 317 HB 0.28 -0.04 0.09 -0.04 2.12 2.41 2d3aA1 VAL 317 HG13 0.09 0.06 -0.13 -0.04 0.97 0.95 2d3aA1 VAL 317 HG23 0.30 -0.00 -0.14 -0.04 0.95 1.07 2d3aA1 GLY 318 H -0.11 0.18 0.13 -0.55 8.43 8.08 2d3aA1 GLY 318 HA2 0.00 0.09 0.34 -0.51 4.01 3.94 2d3aA1 GLY 318 HA3 -0.09 -0.01 0.33 -0.51 4.01 3.73 2d3aA1 ARG 319 H -0.00 0.20 0.15 -0.55 8.46 8.26 2d3aA1 ARG 319 HA -0.03 0.09 0.51 -0.75 4.34 4.16 2d3aA1 ARG 319 HB2 -0.00 -0.02 0.14 -0.04 1.90 1.97 2d3aA1 ARG 319 HB3 -0.01 0.06 -0.01 -0.04 1.80 1.79 2d3aA1 ARG 319 HG2 0.00 -0.01 0.07 -0.04 1.67 1.70 2d3aA1 ARG 319 HG3 0.00 0.06 0.05 -0.04 1.67 1.74 2d3aA1 ARG 319 HD2 -0.01 0.03 0.04 -0.04 3.22 3.25 2d3aA1 ARG 319 HD3 -0.01 -0.02 0.06 -0.04 3.22 3.21 2d3aA1 GLU 320 H -0.03 0.08 -0.14 -0.55 8.60 7.97 2d3aA1 GLU 320 HA -0.03 0.10 0.32 -0.75 4.29 3.93 2d3aA1 GLU 320 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 2d3aA1 GLU 320 HB3 -0.03 0.04 -0.01 -0.04 1.99 1.94 2d3aA1 GLU 320 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 2d3aA1 GLU 320 HG3 0.02 0.00 0.01 -0.04 2.34 2.33 2d3aA1 THR 321 H -0.14 0.04 -0.27 -0.55 8.28 7.36 2d3aA1 THR 321 HA -0.11 0.29 0.49 -0.75 4.39 4.30 2d3aA1 THR 321 HB -0.14 0.12 -0.25 -0.04 4.32 4.01 2d3aA1 THR 321 HG23 -0.38 -0.08 0.09 -0.04 1.22 0.81 2d3aA1 GLU 322 H -0.17 0.38 -0.33 -0.55 8.60 7.94 2d3aA1 GLU 322 HA -0.79 0.04 0.48 -0.75 4.29 3.26 2d3aA1 GLU 322 HB2 -0.16 0.01 0.03 -0.04 2.09 1.93 2d3aA1 GLU 322 HB3 -0.11 0.07 0.19 -0.04 1.99 2.11 2d3aA1 GLU 322 HG2 -0.10 0.03 -0.34 -0.04 2.34 1.89 2d3aA1 GLU 322 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.21 2d3aA1 GLN 323 H -0.10 0.64 0.00 -0.55 8.47 8.46 2d3aA1 GLN 323 HA -0.05 0.01 0.39 -0.75 4.36 3.96 2d3aA1 GLN 323 HB2 -0.04 0.07 0.14 -0.04 2.15 2.27 2d3aA1 GLN 323 HB3 -0.04 0.09 0.04 -0.04 2.02 2.07 2d3aA1 GLN 323 HG2 -0.02 0.01 0.05 -0.04 2.40 2.41 2d3aA1 GLN 323 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.35 2d3aA1 GLN 323 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 2d3aA1 GLN 323 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65 2d3aA1 ASN 324 H -0.10 0.24 -0.49 -0.55 8.53 7.63 2d3aA1 ASN 324 HA -0.03 0.15 0.80 -0.75 4.76 4.93 2d3aA1 ASN 324 HB2 -0.05 0.14 0.14 -0.04 2.88 3.07 2d3aA1 ASN 324 HB3 -0.02 -0.05 0.18 -0.04 2.79 2.86 2d3aA1 ASN 324 HD21 0.00 -0.08 -0.01 -0.04 7.03 6.90 2d3aA1 ASN 324 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 2d3aA1 GLY 325 H -0.13 0.43 -0.44 -0.55 8.43 7.74 2d3aA1 GLY 325 HA2 -0.08 0.03 0.36 -0.51 4.01 3.81 2d3aA1 GLY 325 HA3 0.02 -0.04 0.39 -0.51 4.01 3.87 2d3aA1 LYS 326 H -0.06 0.21 -0.62 -0.55 8.42 7.40 2d3aA1 LYS 326 HA 0.03 -0.02 0.48 -0.75 4.32 4.05 2d3aA1 LYS 326 HB2 -0.01 0.10 -0.08 -0.04 1.87 1.85 2d3aA1 LYS 326 HB3 0.01 -0.07 -0.06 -0.04 1.79 1.63 2d3aA1 LYS 326 HG2 -0.01 0.24 -0.10 -0.04 1.46 1.55 2d3aA1 LYS 326 HG3 -0.01 -0.07 -0.09 -0.04 1.46 1.24 2d3aA1 LYS 326 HD2 -0.01 0.22 -0.10 -0.04 1.69 1.76 2d3aA1 LYS 326 HD3 -0.01 -0.09 -0.52 -0.04 1.68 1.02 2d3aA1 LYS 326 HE2 0.00 -0.10 -0.05 -0.04 2.99 2.80 2d3aA1 LYS 326 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2d3aA1 GLY 327 H 0.02 0.45 0.05 -0.55 8.43 8.40 2d3aA1 GLY 327 HA2 0.06 0.05 0.19 -0.51 4.01 3.79 2d3aA1 GLY 327 HA3 -0.05 -0.03 0.72 -0.51 4.01 4.14 2d3aA1 TYR 328 H -0.29 0.16 0.17 -0.55 8.29 7.78 2d3aA1 TYR 328 HA 0.03 0.22 0.80 -0.75 4.56 4.86 2d3aA1 TYR 328 HB2 -0.04 0.09 -0.05 -0.04 3.06 3.02 2d3aA1 TYR 328 HB3 0.02 0.02 -0.28 -0.04 2.98 2.70 2d3aA1 TYR 328 HD2 0.06 0.07 -0.25 -0.04 7.15 6.99 2d3aA1 TYR 328 HE2 0.07 0.02 -0.12 -0.04 6.85 6.78 2d3aA1 PHE 329 H -0.03 0.54 0.36 -0.55 8.34 8.66 2d3aA1 PHE 329 HA 0.09 0.12 0.79 -0.75 4.62 4.87 2d3aA1 PHE 329 HB2 0.12 0.05 0.09 -0.04 3.15 3.36 2d3aA1 PHE 329 HB3 0.08 -0.03 -0.03 -0.04 3.06 3.04 2d3aA1 PHE 329 HD2 0.13 -0.02 -0.20 -0.04 7.28 7.15 2d3aA1 PHE 329 HE2 0.21 -0.00 -0.10 -0.04 7.38 7.45 2d3aA1 PHE 329 HZ 0.28 0.04 -0.14 -0.04 7.32 7.46 2d3aA1 GLU 330 H 0.37 0.65 0.35 -0.55 8.60 9.42 2d3aA1 GLU 330 HA 0.15 0.21 0.87 -0.75 4.29 4.76 2d3aA1 GLU 330 HB2 0.22 -0.07 -0.09 -0.04 2.09 2.11 2d3aA1 GLU 330 HB3 0.14 -0.04 0.16 -0.04 1.99 2.21 2d3aA1 GLU 330 HG2 0.02 0.07 -0.40 -0.04 2.34 1.98 2d3aA1 GLU 330 HG3 0.13 -0.00 -0.21 -0.04 2.34 2.22 2d3aA1 ASP 331 H 0.13 0.94 0.37 -0.55 8.40 9.29 2d3aA1 ASP 331 HA 0.24 0.13 0.98 -0.75 4.63 5.22 2d3aA1 ASP 331 HB2 0.31 0.00 0.15 -0.04 2.71 3.13 2d3aA1 ASP 331 HB3 0.15 0.01 0.33 -0.04 2.70 3.15 2d3aA1 ARG 332 H 0.07 0.63 0.29 -0.55 8.46 8.89 2d3aA1 ARG 332 HA -0.10 0.02 0.57 -0.75 4.34 4.08 2d3aA1 ARG 332 HB2 -0.04 0.12 0.01 -0.04 1.90 1.94 2d3aA1 ARG 332 HB3 -0.25 0.00 0.11 -0.04 1.80 1.62 2d3aA1 ARG 332 HG2 -0.32 -0.13 -0.19 -0.04 1.67 0.98 2d3aA1 ARG 332 HG3 -0.05 0.03 -0.18 -0.04 1.67 1.43 2d3aA1 ARG 332 HD2 -0.06 -0.02 -0.20 -0.04 3.22 2.89 2d3aA1 ARG 332 HD3 -0.10 0.15 -0.12 -0.04 3.22 3.11 2d3aA1 ARG 333 H 0.17 -0.01 -0.26 -0.55 8.46 7.81 2d3aA1 ARG 333 HA 0.16 0.10 0.29 -0.75 4.34 4.14 2d3aA1 ARG 333 HB2 0.48 -0.02 0.06 -0.04 1.90 2.38 2d3aA1 ARG 333 HB3 0.36 -0.02 -0.00 -0.04 1.80 2.10 2d3aA1 ARG 333 HG2 0.19 0.04 -0.00 -0.04 1.67 1.86 2d3aA1 ARG 333 HG3 0.15 0.06 0.07 -0.04 1.67 1.91 2d3aA1 ARG 333 HD2 0.22 0.03 -0.00 -0.04 3.22 3.42 2d3aA1 ARG 333 HD3 0.29 -0.06 0.01 -0.04 3.22 3.42 2d3aA1 PRO 334 HA -0.12 0.09 0.47 -0.51 4.44 4.37 2d3aA1 PRO 334 HB2 -0.22 0.15 0.01 -0.04 2.28 2.19 2d3aA1 PRO 334 HB3 -0.55 -0.04 0.10 -0.04 2.02 1.50 2d3aA1 PRO 334 HG2 -0.25 0.10 0.09 -0.04 2.03 1.93 2d3aA1 PRO 334 HG3 -1.00 -0.04 0.04 -0.04 2.03 0.99 2d3aA1 PRO 334 HD2 0.03 0.17 -0.21 -0.04 3.68 3.63 2d3aA1 PRO 334 HD3 0.05 -0.16 -0.02 -0.04 3.65 3.49 2d3aA1 ALA 335 H 0.01 0.49 0.40 -0.55 8.40 8.76 2d3aA1 ALA 335 HA 0.02 0.16 0.74 -0.75 4.34 4.50 2d3aA1 ALA 335 HB3 0.03 -0.02 0.18 -0.04 1.41 1.56 2d3aA1 SER 336 H 0.00 0.53 0.19 -0.55 8.46 8.64 2d3aA1 SER 336 HA -0.06 0.07 0.10 -0.75 4.49 3.84 2d3aA1 SER 336 HB2 0.17 0.02 0.06 -0.04 3.95 4.15 2d3aA1 SER 336 HB3 0.02 0.01 -0.25 -0.04 3.93 3.67 2d3aA1 ASN 337 H 0.00 -0.00 -0.34 -0.55 8.53 7.65 2d3aA1 ASN 337 HA -0.10 0.19 0.73 -0.75 4.76 4.82 2d3aA1 ASN 337 HB2 0.04 -0.06 0.11 -0.04 2.88 2.92 2d3aA1 ASN 337 HB3 0.09 0.05 -0.09 -0.04 2.79 2.80 2d3aA1 ASN 337 HD21 0.04 0.46 0.11 -0.04 7.03 7.60 2d3aA1 ASN 337 HD22 0.05 -0.08 -0.00 -0.04 7.74 7.67 2d3aA1 MET 338 H -0.10 0.41 -0.44 -0.55 8.47 7.80 2d3aA1 MET 338 HA -0.05 -0.09 0.35 -0.75 4.52 3.98 2d3aA1 MET 338 HB2 -0.14 0.05 0.02 -0.04 2.15 2.04 2d3aA1 MET 338 HB3 -0.17 0.26 0.01 -0.04 2.03 2.09 2d3aA1 MET 338 HG2 -0.15 -0.01 -0.30 -0.04 2.63 2.13 2d3aA1 MET 338 HG3 -0.26 -0.01 -0.09 -0.04 2.56 2.16 2d3aA1 MET 338 HE3 -0.22 0.01 -0.08 -0.04 2.10 1.77 2d3aA1 ASP 339 H 0.00 0.12 0.15 -0.55 8.40 8.13 2d3aA1 ASP 339 HA -0.05 0.27 0.88 -0.75 4.63 4.98 2d3aA1 ASP 339 HB2 0.21 0.17 0.19 -0.04 2.71 3.24 2d3aA1 ASP 339 HB3 0.14 -0.10 0.23 -0.04 2.70 2.93 2d3aA1 PRO 340 HA -0.21 0.11 0.30 -0.51 4.44 4.13 2d3aA1 PRO 340 HB2 -0.33 -0.05 -0.06 -0.04 2.28 1.80 2d3aA1 PRO 340 HB3 -0.37 0.13 0.02 -0.04 2.02 1.75 2d3aA1 PRO 340 HG2 -0.74 -0.04 0.15 -0.04 2.03 1.36 2d3aA1 PRO 340 HG3 -0.92 0.06 0.06 -0.04 2.03 1.20 2d3aA1 PRO 340 HD2 -0.70 0.07 0.23 -0.04 3.68 3.24 2d3aA1 PRO 340 HD3 -0.86 0.42 0.13 -0.04 3.65 3.30 2d3aA1 TYR 341 H -0.11 0.18 -0.12 -0.55 8.29 7.68 2d3aA1 TYR 341 HA 0.11 0.03 0.42 -0.75 4.56 4.37 2d3aA1 TYR 341 HB2 0.18 -0.04 -0.04 -0.04 3.06 3.12 2d3aA1 TYR 341 HB3 0.13 0.17 -0.16 -0.04 2.98 3.08 2d3aA1 TYR 341 HD2 0.18 0.01 0.00 -0.04 7.15 7.30 2d3aA1 TYR 341 HE2 0.01 0.08 -0.04 -0.04 6.85 6.85 2d3aA1 VAL 342 H 0.19 0.12 -0.21 -0.55 8.24 7.79 2d3aA1 VAL 342 HA 0.08 0.02 0.45 -0.75 4.13 3.93 2d3aA1 VAL 342 HB 0.08 0.12 0.21 -0.04 2.12 2.49 2d3aA1 VAL 342 HG13 0.04 0.02 -0.03 -0.04 0.97 0.96 2d3aA1 VAL 342 HG23 0.11 -0.02 0.08 -0.04 0.95 1.08 2d3aA1 VAL 343 H -0.02 0.49 -0.06 -0.55 8.24 8.11 2d3aA1 VAL 343 HA 0.05 0.06 0.18 -0.75 4.13 3.67 2d3aA1 VAL 343 HB -0.16 0.01 0.07 -0.04 2.12 2.00 2d3aA1 VAL 343 HG13 -0.23 0.01 -0.14 -0.04 0.97 0.57 2d3aA1 VAL 343 HG23 -0.22 0.02 0.02 -0.04 0.95 0.73 2d3aA1 THR 344 H -0.07 0.58 -0.14 -0.55 8.28 8.10 2d3aA1 THR 344 HA -0.30 0.04 0.31 -0.75 4.39 3.68 2d3aA1 THR 344 HB -0.23 0.45 0.19 -0.04 4.32 4.69 2d3aA1 THR 344 HG23 0.17 -0.02 -0.05 -0.04 1.22 1.28 2d3aA1 SER 345 H 0.09 0.47 -0.11 -0.55 8.46 8.36 2d3aA1 SER 345 HA -0.23 0.03 0.44 -0.75 4.49 3.98 2d3aA1 SER 345 HB2 -0.25 -0.05 0.08 -0.04 3.95 3.69 2d3aA1 SER 345 HB3 0.04 -0.02 0.16 -0.04 3.93 4.06 2d3aA1 MET 346 H -0.02 0.61 -0.08 -0.55 8.47 8.44 2d3aA1 MET 346 HA -0.07 -0.03 0.44 -0.75 4.52 4.11 2d3aA1 MET 346 HB2 -0.10 0.03 0.13 -0.04 2.15 2.16 2d3aA1 MET 346 HB3 -0.13 0.13 0.09 -0.04 2.03 2.07 2d3aA1 MET 346 HG2 -0.98 0.00 -0.14 -0.04 2.63 1.48 2d3aA1 MET 346 HG3 -0.24 -0.09 0.05 -0.04 2.56 2.25 2d3aA1 MET 346 HE3 -0.08 -0.01 0.01 -0.04 2.10 1.97 2d3aA1 ILE 347 H 0.03 0.46 -0.36 -0.55 8.25 7.83 2d3aA1 ILE 347 HA 0.23 0.05 0.50 -0.75 4.18 4.20 2d3aA1 ILE 347 HB 0.02 0.15 0.11 -0.04 1.89 2.13 2d3aA1 ILE 347 HG12 0.31 -0.06 -0.00 -0.04 1.49 1.69 2d3aA1 ILE 347 HG13 0.19 0.18 0.05 -0.04 1.21 1.59 2d3aA1 ILE 347 HG23 -0.47 -0.02 -0.15 -0.04 0.93 0.24 2d3aA1 ILE 347 HD13 0.11 -0.02 -0.04 -0.04 0.88 0.88 2d3aA1 ALA 348 H 0.08 0.39 -0.11 -0.55 8.40 8.22 2d3aA1 ALA 348 HA 0.19 0.02 0.39 -0.75 4.34 4.19 2d3aA1 ALA 348 HB3 0.10 0.04 0.12 -0.04 1.41 1.63 2d3aA1 GLU 349 H 0.01 0.55 -0.22 -0.55 8.60 8.40 2d3aA1 GLU 349 HA 0.05 -0.06 0.36 -0.75 4.29 3.89 2d3aA1 GLU 349 HB2 -0.04 0.14 0.11 -0.04 2.09 2.27 2d3aA1 GLU 349 HB3 -0.00 0.10 0.07 -0.04 1.99 2.12 2d3aA1 GLU 349 HG2 0.06 -0.09 0.05 -0.04 2.34 2.31 2d3aA1 GLU 349 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 2d3aA1 THR 350 H 0.09 0.55 -0.13 -0.55 8.28 8.24 2d3aA1 THR 350 HA 0.06 -0.02 0.40 -0.75 4.39 4.08 2d3aA1 THR 350 HB 0.15 0.10 0.10 -0.04 4.32 4.62 2d3aA1 THR 350 HG23 -0.19 -0.02 -0.17 -0.04 1.22 0.80 2d3aA1 THR 351 H 0.16 0.11 -0.79 -0.55 8.28 7.21 2d3aA1 THR 351 HA 0.19 0.11 0.41 -0.75 4.39 4.35 2d3aA1 THR 351 HB 0.17 0.57 0.12 -0.04 4.32 5.15 2d3aA1 THR 351 HG23 0.45 -0.04 -0.15 -0.04 1.22 1.44 2d3aA1 ILE 352 H 0.16 0.41 0.07 -0.55 8.25 8.34 2d3aA1 ILE 352 HA 0.11 0.16 0.91 -0.75 4.18 4.61 2d3aA1 ILE 352 HB 0.11 0.00 0.18 -0.04 1.89 2.15 2d3aA1 ILE 352 HG12 0.12 -0.02 -0.01 -0.04 1.49 1.53 2d3aA1 ILE 352 HG13 0.20 -0.08 -0.29 -0.04 1.21 1.00 2d3aA1 ILE 352 HG23 0.07 -0.00 -0.15 -0.04 0.93 0.81 2d3aA1 ILE 352 HD13 0.18 -0.02 0.05 -0.04 0.88 1.05 2d3aA1 VAL 353 H 0.11 0.11 0.16 -0.55 8.24 8.07 2d3aA1 VAL 353 HA 0.07 -0.02 0.23 -0.75 4.13 3.67 2d3aA1 VAL 353 HB 0.11 0.09 0.24 -0.04 2.12 2.52 2d3aA1 VAL 353 HG13 0.09 -0.02 -0.12 -0.04 0.97 0.88 2d3aA1 VAL 353 HG23 0.05 -0.02 0.03 -0.04 0.95 0.97 2d3aA1 TRP 354 H 0.31 0.47 0.03 -0.55 7.97 8.24 2d3aA1 TRP 354 HA 0.01 -0.07 0.31 -0.75 4.62 4.12 2d3aA1 TRP 354 HB2 0.02 -0.06 0.04 -0.04 3.23 3.19 2d3aA1 TRP 354 HB3 0.02 0.13 0.04 -0.04 3.23 3.38 2d3aA1 TRP 354 HD1 0.01 -0.04 -0.00 -0.04 7.22 7.15 2d3aA1 TRP 354 HE1 -0.00 -0.03 -0.02 -0.04 10.20 10.11 2d3aA1 TRP 354 HE3 -0.01 0.27 -0.08 -0.04 7.59 7.73 2d3aA1 TRP 354 HZ2 -0.02 -0.02 -0.04 -0.04 7.44 7.32 2d3aA1 TRP 354 HZ3 -0.05 -0.00 0.04 -0.04 7.13 7.07 2d3aA1 TRP 354 HH2 -0.04 -0.03 -0.02 -0.04 7.19 7.05 2d3aA1 LYS 355 H -0.56 0.12 0.07 -0.55 8.42 7.48 2d3aA1 LYS 355 HA -0.49 0.30 0.57 -0.75 4.32 3.95 2d3aA1 LYS 355 HB2 -0.21 0.01 -0.00 -0.04 1.87 1.63 2d3aA1 LYS 355 HB3 -0.28 -0.06 0.07 -0.04 1.79 1.47 2d3aA1 LYS 355 HG2 -0.18 -0.06 0.04 -0.04 1.46 1.22 2d3aA1 LYS 355 HG3 -0.13 0.25 -0.03 -0.04 1.46 1.51 2d3aA1 LYS 355 HD2 -0.10 -0.08 -0.00 -0.04 1.69 1.47 2d3aA1 LYS 355 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.55 2d3aA1 LYS 355 HE2 -0.09 -0.06 -0.03 -0.04 2.99 2.78 2d3aA1 LYS 355 HE3 -0.05 -0.09 -0.01 -0.04 2.99 2.80