============================================================================= 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 67.959 -3.005 -12.460 -99.200 -91.000 TRP 23 1.040 58.820 0.503 -13.063 -99.200 -91.000 TRP6 23 1.020 59.588 -1.355 -11.850 -99.200 -91.000 TRP 51 1.040 65.413 -7.696 -14.255 -99.200 -91.000 TRP6 51 1.020 65.179 -7.156 -11.970 -99.200 -91.000 TYR 53 0.840 57.830 -2.444 -15.557 -99.200 -91.000 TYR 71 0.840 66.442 0.812 -22.912 -99.200 -91.000 PHE 76 1.000 71.219 8.700 -7.930 -99.200 -91.000 PHE 80 1.000 66.011 3.445 2.085 -99.200 -91.000 TYR 93 0.840 63.517 3.299 -23.539 -99.200 -91.000 TYR 106 0.840 63.208 8.728 -26.742 -99.200 -91.000 PHE 112 1.000 67.259 19.179 -19.832 -99.200 -91.000 TRP 123 1.040 74.216 24.928 -13.507 -99.200 -91.000 TRP6 123 1.020 75.477 26.111 -11.885 -99.200 -91.000 TYR 124 0.840 66.418 22.862 -15.260 -99.200 -91.000 TYR 130 0.840 58.298 16.071 2.346 -99.200 -91.000 TRP 139 1.040 43.086 15.360 10.420 -99.200 -91.000 TRP6 139 1.020 41.792 16.376 8.754 -99.200 -91.000 TRP 143 1.040 47.477 18.923 11.030 -99.200 -91.000 TRP6 143 1.020 45.946 20.012 9.620 -99.200 -91.000 PHE 148 1.000 40.396 21.706 10.819 -99.200 -91.000 TYR 155 0.840 51.760 25.106 13.282 -99.200 -91.000 TYR 156 0.840 59.439 29.529 6.797 -99.200 -91.000 PHE 165 1.000 52.961 18.693 14.964 -99.200 -91.000 HIS 173 0.900 64.564 12.856 1.588 -99.200 -91.000 TYR 174 0.840 70.200 17.938 4.609 -99.200 -91.000 TYR 179 0.840 75.438 5.606 2.217 -99.200 -91.000 TRP 196 1.040 58.305 18.334 7.853 -99.200 -91.000 TRP6 196 1.020 59.979 19.274 9.204 -99.200 -91.000 PHE 198 1.000 63.292 16.446 -1.336 -99.200 -91.000 TRP 213 1.040 60.856 11.383 -11.447 -99.200 -91.000 TRP6 213 1.020 58.676 11.065 -10.621 -99.200 -91.000 TYR 217 0.840 62.744 3.770 -4.134 -99.200 -91.000 PHE 232 1.000 55.707 13.197 -3.199 -99.200 -91.000 TRP 241 1.040 44.492 24.389 7.390 -99.200 -91.000 TRP6 241 1.020 45.581 24.828 9.415 -99.200 -91.000 HIS 247 0.900 57.980 27.432 -4.478 -99.200 -91.000 TYR 250 0.840 66.224 27.734 -16.908 -99.200 -91.000 TYR 261 0.840 67.519 41.827 -12.949 -99.200 -91.000 HIS 275 0.900 50.372 31.463 -16.376 -99.200 -91.000 HIS 278 0.900 56.217 26.611 -19.527 -99.200 -91.000 TYR 282 0.840 55.037 24.648 -14.914 -99.200 -91.000 HIS 294 0.900 46.209 29.941 1.920 -99.200 -91.000 PHE 302 1.000 54.484 35.044 -16.113 -99.200 -91.000 TRP 304 1.040 58.278 39.843 -14.262 -99.200 -91.000 TRP6 304 1.020 60.184 41.046 -13.568 -99.200 -91.000 TYR 326 0.840 68.797 31.488 -7.648 -99.200 -91.000 PHE 327 1.000 63.654 32.323 -14.622 -99.200 -91.000 TYR 339 0.840 62.811 12.168 -15.658 -99.200 -91.000 TRP 352 1.040 57.956 29.263 -28.783 -99.200 -91.000 TRP6 352 1.020 57.488 31.197 -27.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d3bJ1 CYS 3 HA 0.00 0.03 0.19 -0.75 4.58 4.05 2d3bJ1 CYS 3 HB2 -0.00 -0.02 0.13 -0.04 2.97 3.04 2d3bJ1 CYS 3 HB3 -0.00 0.05 0.07 -0.04 2.97 3.04 2d3bJ1 LEU 4 H -0.00 0.14 0.13 -0.55 8.37 8.09 2d3bJ1 LEU 4 HA 0.00 0.16 0.35 -0.75 4.35 4.11 2d3bJ1 LEU 4 HB2 -0.00 0.01 0.10 -0.04 1.64 1.71 2d3bJ1 LEU 4 HB3 -0.00 0.03 0.06 -0.04 1.64 1.69 2d3bJ1 LEU 4 HG -0.00 -0.01 0.03 -0.04 1.64 1.62 2d3bJ1 LEU 4 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 2d3bJ1 LEU 4 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 2d3bJ1 THR 5 H -0.00 0.15 0.06 -0.55 8.28 7.93 2d3bJ1 THR 5 HA 0.00 0.14 0.70 -0.75 4.39 4.48 2d3bJ1 THR 5 HB -0.00 0.08 0.10 -0.04 4.32 4.45 2d3bJ1 THR 5 HG23 -0.00 0.01 0.02 -0.04 1.22 1.20 2d3bJ1 ASP 6 H 0.00 0.14 -0.53 -0.55 8.40 7.46 2d3bJ1 ASP 6 HA 0.00 0.12 0.45 -0.75 4.63 4.45 2d3bJ1 ASP 6 HB2 0.00 0.27 -0.02 -0.04 2.71 2.92 2d3bJ1 ASP 6 HB3 0.00 -0.01 -0.04 -0.04 2.70 2.61 2d3bJ1 LEU 7 H 0.00 0.19 -0.28 -0.55 8.37 7.73 2d3bJ1 LEU 7 HA 0.01 0.12 0.55 -0.75 4.35 4.28 2d3bJ1 LEU 7 HB2 0.01 0.09 0.14 -0.04 1.64 1.83 2d3bJ1 LEU 7 HB3 0.01 -0.01 0.01 -0.04 1.64 1.60 2d3bJ1 LEU 7 HG 0.00 0.12 0.03 -0.04 1.64 1.75 2d3bJ1 LEU 7 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 2d3bJ1 LEU 7 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 2d3bJ1 VAL 8 H 0.01 0.25 -0.03 -0.55 8.24 7.93 2d3bJ1 VAL 8 HA 0.02 0.04 0.35 -0.75 4.13 3.78 2d3bJ1 VAL 8 HB 0.01 -0.00 0.11 -0.04 2.12 2.19 2d3bJ1 VAL 8 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2d3bJ1 VAL 8 HG23 0.00 0.05 0.08 -0.04 0.95 1.04 2d3bJ1 ASN 9 H 0.01 0.12 -0.70 -0.55 8.53 7.40 2d3bJ1 ASN 9 HA 0.01 0.27 0.69 -0.75 4.76 4.98 2d3bJ1 ASN 9 HB2 0.00 0.14 0.06 -0.04 2.88 3.04 2d3bJ1 ASN 9 HB3 -0.00 -0.08 0.11 -0.04 2.79 2.78 2d3bJ1 ASN 9 HD21 -0.00 -0.07 -0.02 -0.04 7.03 6.90 2d3bJ1 ASN 9 HD22 -0.00 0.05 0.01 -0.04 7.74 7.76 2d3bJ1 LEU 10 H 0.01 0.32 -0.48 -0.55 8.37 7.68 2d3bJ1 LEU 10 HA 0.01 -0.03 0.40 -0.75 4.35 3.98 2d3bJ1 LEU 10 HB2 0.01 0.17 0.07 -0.04 1.64 1.85 2d3bJ1 LEU 10 HB3 0.01 -0.08 -0.22 -0.04 1.64 1.32 2d3bJ1 LEU 10 HG 0.01 0.11 0.15 -0.04 1.64 1.87 2d3bJ1 LEU 10 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2d3bJ1 LEU 10 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 2d3bJ1 ASN 11 H 0.01 0.11 0.18 -0.55 8.53 8.28 2d3bJ1 ASN 11 HA 0.02 0.19 0.92 -0.75 4.76 5.13 2d3bJ1 ASN 11 HB2 0.01 0.10 0.16 -0.04 2.88 3.11 2d3bJ1 ASN 11 HB3 0.01 -0.06 0.18 -0.04 2.79 2.87 2d3bJ1 ASN 11 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 2d3bJ1 ASN 11 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 2d3bJ1 LEU 12 H 0.02 0.30 0.14 -0.55 8.37 8.28 2d3bJ1 LEU 12 HA 0.01 0.12 0.60 -0.75 4.35 4.33 2d3bJ1 LEU 12 HB2 0.02 0.04 0.08 -0.04 1.64 1.73 2d3bJ1 LEU 12 HB3 0.01 0.02 -0.00 -0.04 1.64 1.63 2d3bJ1 LEU 12 HG 0.02 0.14 -0.09 -0.04 1.64 1.67 2d3bJ1 LEU 12 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.83 2d3bJ1 LEU 12 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2d3bJ1 SER 13 H 0.01 0.05 -0.05 -0.55 8.46 7.92 2d3bJ1 SER 13 HA 0.01 0.26 0.46 -0.75 4.49 4.47 2d3bJ1 SER 13 HB2 0.01 -0.03 0.01 -0.04 3.95 3.90 2d3bJ1 SER 13 HB3 0.01 0.05 0.04 -0.04 3.93 3.99 2d3bJ1 ASP 14 H 0.01 0.12 -0.42 -0.55 8.40 7.56 2d3bJ1 ASP 14 HA 0.00 0.07 0.45 -0.75 4.63 4.41 2d3bJ1 ASP 14 HB2 0.01 0.09 -0.02 -0.04 2.71 2.75 2d3bJ1 ASP 14 HB3 0.00 -0.02 0.09 -0.04 2.70 2.73 2d3bJ1 THR 15 H 0.01 0.40 -0.40 -0.55 8.28 7.74 2d3bJ1 THR 15 HA 0.00 0.18 0.97 -0.75 4.39 4.79 2d3bJ1 THR 15 HB 0.01 0.00 0.04 -0.04 4.32 4.32 2d3bJ1 THR 15 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.15 2d3bJ1 THR 16 H 0.01 0.52 0.24 -0.55 8.28 8.50 2d3bJ1 THR 16 HA 0.00 0.19 0.33 -0.75 4.39 4.16 2d3bJ1 THR 16 HB 0.00 -0.11 0.27 -0.04 4.32 4.43 2d3bJ1 THR 16 HG23 0.00 0.02 -0.07 -0.04 1.22 1.12 2d3bJ1 GLU 17 H -0.00 0.11 0.18 -0.55 8.60 8.35 2d3bJ1 GLU 17 HA 0.00 0.14 0.68 -0.75 4.29 4.36 2d3bJ1 GLU 17 HB2 -0.00 0.03 0.16 -0.04 2.09 2.23 2d3bJ1 GLU 17 HB3 -0.00 0.01 0.15 -0.04 1.99 2.10 2d3bJ1 GLU 17 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 2d3bJ1 GLU 17 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 2d3bJ1 LYS 18 H 0.00 -0.13 -0.09 -0.55 8.42 7.64 2d3bJ1 LYS 18 HA -0.00 0.21 0.12 -0.75 4.32 3.90 2d3bJ1 LYS 18 HB2 0.00 -0.09 -0.00 -0.04 1.87 1.74 2d3bJ1 LYS 18 HB3 -0.00 0.02 -0.05 -0.04 1.79 1.72 2d3bJ1 LYS 18 HG2 -0.01 0.05 -0.05 -0.04 1.46 1.41 2d3bJ1 LYS 18 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.47 2d3bJ1 LYS 18 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 2d3bJ1 LYS 18 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.59 2d3bJ1 LYS 18 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 2d3bJ1 LYS 18 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2d3bJ1 ILE 19 H -0.00 0.55 0.26 -0.55 8.25 8.51 2d3bJ1 ILE 19 HA 0.02 0.11 0.78 -0.75 4.18 4.33 2d3bJ1 ILE 19 HB 0.00 0.05 -0.32 -0.04 1.89 1.59 2d3bJ1 ILE 19 HG12 0.01 -0.04 -0.16 -0.04 1.49 1.26 2d3bJ1 ILE 19 HG13 0.02 -0.02 -0.25 -0.04 1.21 0.93 2d3bJ1 ILE 19 HG23 0.02 -0.04 -0.25 -0.04 0.93 0.62 2d3bJ1 ILE 19 HD13 0.01 0.08 -0.17 -0.04 0.88 0.77 2d3bJ1 ILE 20 H 0.04 0.17 0.13 -0.55 8.25 8.05 2d3bJ1 ILE 20 HA 0.03 0.31 1.10 -0.75 4.18 4.87 2d3bJ1 ILE 20 HB 0.06 -0.02 0.12 -0.04 1.89 2.01 2d3bJ1 ILE 20 HG12 0.04 0.02 -0.11 -0.04 1.49 1.40 2d3bJ1 ILE 20 HG13 0.03 -0.08 -0.37 -0.04 1.21 0.75 2d3bJ1 ILE 20 HG23 0.08 0.00 -0.20 -0.04 0.93 0.77 2d3bJ1 ILE 20 HD13 0.04 0.01 -0.07 -0.04 0.88 0.82 2d3bJ1 ALA 21 H 0.06 0.65 0.28 -0.55 8.40 8.84 2d3bJ1 ALA 21 HA 0.12 0.27 1.03 -0.75 4.34 5.00 2d3bJ1 ALA 21 HB3 0.17 0.00 -0.00 -0.04 1.41 1.54 2d3bJ1 GLU 22 H 0.16 0.68 0.29 -0.55 8.60 9.19 2d3bJ1 GLU 22 HA 0.28 0.15 0.87 -0.75 4.29 4.84 2d3bJ1 GLU 22 HB2 0.17 -0.00 -0.01 -0.04 2.09 2.21 2d3bJ1 GLU 22 HB3 0.15 -0.02 0.29 -0.04 1.99 2.37 2d3bJ1 GLU 22 HG2 0.17 -0.03 -0.09 -0.04 2.34 2.35 2d3bJ1 GLU 22 HG3 0.10 0.03 -0.32 -0.04 2.34 2.11 2d3bJ1 TYR 23 H 0.64 0.53 0.29 -0.55 8.29 9.19 2d3bJ1 TYR 23 HA 0.20 0.13 0.56 -0.75 4.56 4.70 2d3bJ1 TYR 23 HB2 0.58 0.03 0.18 -0.04 3.06 3.80 2d3bJ1 TYR 23 HB3 0.41 -0.01 -0.11 -0.04 2.98 3.23 2d3bJ1 TYR 23 HD2 0.29 -0.07 -0.22 -0.04 7.15 7.10 2d3bJ1 TYR 23 HE2 0.09 0.04 -0.11 -0.04 6.85 6.82 2d3bJ1 ILE 24 H 0.11 0.77 0.47 -0.55 8.25 9.05 2d3bJ1 ILE 24 HA -0.10 0.20 0.89 -0.75 4.18 4.42 2d3bJ1 ILE 24 HB -0.09 -0.04 0.14 -0.04 1.89 1.86 2d3bJ1 ILE 24 HG12 -1.10 -0.01 -0.11 -0.04 1.49 0.22 2d3bJ1 ILE 24 HG13 -0.27 0.08 -0.18 -0.04 1.21 0.80 2d3bJ1 ILE 24 HG23 -0.26 -0.02 -0.11 -0.04 0.93 0.50 2d3bJ1 ILE 24 HD13 -0.48 -0.02 -0.08 -0.04 0.88 0.25 2d3bJ1 TRP 25 H -0.42 0.73 0.39 -0.55 7.97 8.13 2d3bJ1 TRP 25 HA -0.12 0.11 0.44 -0.75 4.62 4.30 2d3bJ1 TRP 25 HB2 -0.10 -0.05 0.03 -0.04 3.23 3.07 2d3bJ1 TRP 25 HB3 -0.04 0.04 -0.19 -0.04 3.23 3.00 2d3bJ1 TRP 25 HD1 -0.22 0.29 -0.42 -0.04 7.22 6.83 2d3bJ1 TRP 25 HE1 -0.78 -0.06 -0.24 -0.04 10.20 9.08 2d3bJ1 TRP 25 HE3 -0.04 -0.01 -0.47 -0.04 7.59 7.03 2d3bJ1 TRP 25 HZ2 -0.64 -0.04 -0.19 -0.04 7.44 6.53 2d3bJ1 TRP 25 HZ3 -0.09 0.02 -0.13 -0.04 7.13 6.90 2d3bJ1 TRP 25 HH2 -0.26 -0.00 -0.22 -0.04 7.19 6.66 2d3bJ1 ILE 26 H 0.07 0.19 0.13 -0.55 8.25 8.09 2d3bJ1 ILE 26 HA -0.33 0.19 0.90 -0.75 4.18 4.18 2d3bJ1 ILE 26 HB -0.24 -0.02 0.14 -0.04 1.89 1.73 2d3bJ1 ILE 26 HG12 -1.36 0.05 -0.12 -0.04 1.49 0.01 2d3bJ1 ILE 26 HG13 -0.59 -0.09 -0.29 -0.04 1.21 0.20 2d3bJ1 ILE 26 HG23 -0.32 0.04 -0.16 -0.04 0.93 0.45 2d3bJ1 ILE 26 HD13 -1.15 0.00 0.01 -0.04 0.88 -0.30 2d3bJ1 GLY 27 H -0.16 0.48 0.23 -0.55 8.43 8.44 2d3bJ1 GLY 27 HA2 0.15 0.15 0.44 -0.51 4.01 4.24 2d3bJ1 GLY 27 HA3 -0.03 0.03 0.35 -0.51 4.01 3.84 2d3bJ1 GLY 28 H 0.06 0.33 0.22 -0.55 8.43 8.49 2d3bJ1 GLY 28 HA2 0.04 0.04 0.22 -0.51 4.01 3.80 2d3bJ1 GLY 28 HA3 0.04 0.26 0.41 -0.51 4.01 4.21 2d3bJ1 SER 29 H 0.01 0.02 -0.10 -0.55 8.46 7.85 2d3bJ1 SER 29 HA 0.03 0.18 0.62 -0.75 4.49 4.56 2d3bJ1 SER 29 HB2 0.03 0.07 0.11 -0.04 3.95 4.12 2d3bJ1 SER 29 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 2d3bJ1 GLY 30 H 0.00 0.44 -0.23 -0.55 8.43 8.10 2d3bJ1 GLY 30 HA2 -0.01 0.09 0.31 -0.51 4.01 3.89 2d3bJ1 GLY 30 HA3 0.05 0.13 0.56 -0.51 4.01 4.24 2d3bJ1 MET 31 H 0.04 -0.13 -0.34 -0.55 8.47 7.50 2d3bJ1 MET 31 HA 0.29 0.23 0.72 -0.75 4.52 4.99 2d3bJ1 MET 31 HB2 0.09 0.03 -0.17 -0.04 2.15 2.06 2d3bJ1 MET 31 HB3 0.11 -0.04 0.01 -0.04 2.03 2.07 2d3bJ1 MET 31 HG2 0.13 0.09 -0.09 -0.04 2.63 2.71 2d3bJ1 MET 31 HG3 0.09 -0.05 0.01 -0.04 2.56 2.57 2d3bJ1 MET 31 HE3 0.13 -0.03 0.07 -0.04 2.10 2.23 2d3bJ1 ASP 32 H -0.01 -0.06 0.01 -0.55 8.40 7.80 2d3bJ1 ASP 32 HA 0.03 0.27 1.03 -0.75 4.63 5.20 2d3bJ1 ASP 32 HB2 -0.05 0.15 0.01 -0.04 2.71 2.78 2d3bJ1 ASP 32 HB3 0.00 0.04 -0.03 -0.04 2.70 2.67 2d3bJ1 LEU 33 H 0.01 0.20 0.12 -0.55 8.37 8.15 2d3bJ1 LEU 33 HA -0.24 0.21 0.85 -0.75 4.35 4.41 2d3bJ1 LEU 33 HB2 0.07 -0.01 0.09 -0.04 1.64 1.75 2d3bJ1 LEU 33 HB3 0.08 0.03 -0.01 -0.04 1.64 1.71 2d3bJ1 LEU 33 HG 0.14 -0.05 -0.13 -0.04 1.64 1.56 2d3bJ1 LEU 33 HD13 0.32 0.01 -0.11 -0.04 0.93 1.11 2d3bJ1 LEU 33 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.68 2d3bJ1 ARG 34 H -0.65 0.63 0.37 -0.55 8.46 8.25 2d3bJ1 ARG 34 HA -0.43 0.14 0.77 -0.75 4.34 4.07 2d3bJ1 ARG 34 HB2 -2.52 -0.05 -0.10 -0.04 1.90 -0.81 2d3bJ1 ARG 34 HB3 -0.89 0.02 0.00 -0.04 1.80 0.88 2d3bJ1 ARG 34 HG2 -0.47 -0.04 -0.69 -0.04 1.67 0.42 2d3bJ1 ARG 34 HG3 -0.55 -0.07 -0.17 -0.04 1.67 0.84 2d3bJ1 ARG 34 HD2 -0.20 -0.01 -0.06 -0.04 3.22 2.91 2d3bJ1 ARG 34 HD3 -0.24 0.10 -0.04 -0.04 3.22 3.00 2d3bJ1 SER 35 H -0.37 0.28 0.19 -0.55 8.46 8.01 2d3bJ1 SER 35 HA -0.29 0.34 0.83 -0.75 4.49 4.62 2d3bJ1 SER 35 HB2 -0.01 0.07 -0.17 -0.04 3.95 3.80 2d3bJ1 SER 35 HB3 -0.12 -0.05 -0.30 -0.04 3.93 3.42 2d3bJ1 LYS 36 H 0.35 0.53 0.29 -0.55 8.42 9.03 2d3bJ1 LYS 36 HA 0.15 0.10 0.37 -0.75 4.32 4.18 2d3bJ1 LYS 36 HB2 0.16 0.01 0.16 -0.04 1.87 2.16 2d3bJ1 LYS 36 HB3 0.13 0.07 0.15 -0.04 1.79 2.10 2d3bJ1 LYS 36 HG2 0.34 -0.05 -0.14 -0.04 1.46 1.57 2d3bJ1 LYS 36 HG3 0.03 0.02 -0.06 -0.04 1.46 1.41 2d3bJ1 LYS 36 HD2 -0.33 0.04 -0.03 -0.04 1.69 1.33 2d3bJ1 LYS 36 HD3 -0.13 -0.05 0.00 -0.04 1.68 1.46 2d3bJ1 LYS 36 HE2 -0.60 -0.10 0.01 -0.04 2.99 2.26 2d3bJ1 LYS 36 HE3 -2.14 0.01 -0.02 -0.04 2.99 0.80 2d3bJ1 ALA 37 H 0.25 0.18 0.19 -0.55 8.40 8.47 2d3bJ1 ALA 37 HA 0.31 0.30 1.25 -0.75 4.34 5.45 2d3bJ1 ALA 37 HB3 0.15 -0.01 -0.05 -0.04 1.41 1.46 2d3bJ1 ARG 38 H 0.03 0.69 0.42 -0.55 8.46 9.05 2d3bJ1 ARG 38 HA -0.07 0.13 0.91 -0.75 4.34 4.56 2d3bJ1 ARG 38 HB2 -0.58 0.03 0.12 -0.04 1.90 1.42 2d3bJ1 ARG 38 HB3 -1.36 -0.02 -0.08 -0.04 1.80 0.30 2d3bJ1 ARG 38 HG2 -0.45 0.01 0.06 -0.04 1.67 1.25 2d3bJ1 ARG 38 HG3 -0.33 0.01 -0.31 -0.04 1.67 1.01 2d3bJ1 ARG 38 HD2 -2.36 -0.04 -0.07 -0.04 3.22 0.71 2d3bJ1 ARG 38 HD3 -0.65 0.03 -0.08 -0.04 3.22 2.48 2d3bJ1 THR 39 H -0.09 0.12 0.19 -0.55 8.28 7.95 2d3bJ1 THR 39 HA -0.02 0.33 1.00 -0.75 4.39 4.94 2d3bJ1 THR 39 HB -0.04 -0.04 0.11 -0.04 4.32 4.31 2d3bJ1 THR 39 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 2d3bJ1 LEU 40 H -0.02 0.65 0.35 -0.55 8.37 8.81 2d3bJ1 LEU 40 HA -0.07 0.19 0.91 -0.75 4.35 4.63 2d3bJ1 LEU 40 HB2 -0.01 0.00 -0.00 -0.04 1.64 1.59 2d3bJ1 LEU 40 HB3 -0.03 0.05 0.07 -0.04 1.64 1.70 2d3bJ1 LEU 40 HG -0.05 -0.07 -0.33 -0.04 1.64 1.16 2d3bJ1 LEU 40 HD13 0.04 0.00 -0.08 -0.04 0.93 0.86 2d3bJ1 LEU 40 HD23 -0.13 0.07 -0.07 -0.04 0.89 0.71 2d3bJ1 PRO 41 HA -0.02 0.02 0.22 -0.51 4.44 4.15 2d3bJ1 PRO 41 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.25 2d3bJ1 PRO 41 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 2d3bJ1 PRO 41 HG2 -0.03 0.05 0.08 -0.04 2.03 2.09 2d3bJ1 PRO 41 HG3 -0.03 0.03 0.08 -0.04 2.03 2.06 2d3bJ1 PRO 41 HD2 -0.03 0.14 0.18 -0.04 3.68 3.93 2d3bJ1 PRO 41 HD3 -0.05 0.13 0.27 -0.04 3.65 3.97 2d3bJ1 GLY 42 H -0.02 0.21 -0.09 -0.55 8.43 7.99 2d3bJ1 GLY 42 HA2 -0.01 0.25 0.31 -0.51 4.01 4.06 2d3bJ1 GLY 42 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 2d3bJ1 PRO 43 HA -0.00 0.09 0.38 -0.51 4.44 4.40 2d3bJ1 PRO 43 HB2 -0.01 -0.05 -0.07 -0.04 2.28 2.11 2d3bJ1 PRO 43 HB3 -0.01 0.07 0.07 -0.04 2.02 2.12 2d3bJ1 PRO 43 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 2d3bJ1 PRO 43 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 2d3bJ1 PRO 43 HD2 -0.01 0.04 0.17 -0.04 3.68 3.84 2d3bJ1 PRO 43 HD3 -0.00 0.26 0.21 -0.04 3.65 4.07 2d3bJ1 VAL 44 H -0.01 0.31 0.15 -0.55 8.24 8.14 2d3bJ1 VAL 44 HA -0.02 0.11 0.65 -0.75 4.13 4.11 2d3bJ1 VAL 44 HB -0.02 -0.00 -0.10 -0.04 2.12 1.95 2d3bJ1 VAL 44 HG13 -0.03 -0.04 -0.15 -0.04 0.97 0.72 2d3bJ1 VAL 44 HG23 -0.01 0.05 -0.25 -0.04 0.95 0.69 2d3bJ1 THR 45 H -0.03 0.04 0.10 -0.55 8.28 7.84 2d3bJ1 THR 45 HA -0.05 0.28 0.91 -0.75 4.39 4.78 2d3bJ1 THR 45 HB -0.04 -0.01 -0.09 -0.04 4.32 4.15 2d3bJ1 THR 45 HG23 -0.05 0.02 0.04 -0.04 1.22 1.19 2d3bJ1 ASP 46 H -0.04 0.01 0.07 -0.55 8.40 7.90 2d3bJ1 ASP 46 HA -0.05 0.35 1.05 -0.75 4.63 5.24 2d3bJ1 ASP 46 HB2 -0.03 0.05 -0.00 -0.04 2.71 2.68 2d3bJ1 ASP 46 HB3 -0.03 -0.02 0.13 -0.04 2.70 2.74 2d3bJ1 PRO 47 HA -0.05 0.05 0.16 -0.51 4.44 4.10 2d3bJ1 PRO 47 HB2 -0.03 0.03 -0.07 -0.04 2.28 2.18 2d3bJ1 PRO 47 HB3 -0.03 0.02 -0.35 -0.04 2.02 1.61 2d3bJ1 PRO 47 HG2 -0.05 0.11 0.05 -0.04 2.03 2.09 2d3bJ1 PRO 47 HG3 -0.09 -0.07 -0.09 -0.04 2.03 1.74 2d3bJ1 PRO 47 HD2 -0.05 0.07 0.24 -0.04 3.68 3.90 2d3bJ1 PRO 47 HD3 -0.07 0.38 0.17 -0.04 3.65 4.08 2d3bJ1 SER 48 H -0.03 0.04 -0.43 -0.55 8.46 7.50 2d3bJ1 SER 48 HA -0.04 0.23 0.48 -0.75 4.49 4.40 2d3bJ1 SER 48 HB2 -0.04 0.01 0.11 -0.04 3.95 3.99 2d3bJ1 SER 48 HB3 -0.03 0.03 0.04 -0.04 3.93 3.92 2d3bJ1 LYS 49 H -0.03 0.56 -0.31 -0.55 8.42 8.09 2d3bJ1 LYS 49 HA -0.03 0.18 0.86 -0.75 4.32 4.58 2d3bJ1 LYS 49 HB2 -0.03 0.01 0.10 -0.04 1.87 1.92 2d3bJ1 LYS 49 HB3 -0.02 -0.01 0.15 -0.04 1.79 1.86 2d3bJ1 LYS 49 HG2 -0.02 0.02 0.00 -0.04 1.46 1.42 2d3bJ1 LYS 49 HG3 -0.02 -0.05 -0.27 -0.04 1.46 1.08 2d3bJ1 LYS 49 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 2d3bJ1 LYS 49 HD3 -0.02 -0.08 0.01 -0.04 1.68 1.55 2d3bJ1 LYS 49 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 2d3bJ1 LYS 49 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 2d3bJ1 LEU 50 H -0.02 0.30 -0.24 -0.55 8.37 7.86 2d3bJ1 LEU 50 HA 0.00 0.10 0.72 -0.75 4.35 4.42 2d3bJ1 LEU 50 HB2 -0.02 0.18 0.07 -0.04 1.64 1.83 2d3bJ1 LEU 50 HB3 0.04 0.08 -0.07 -0.04 1.64 1.65 2d3bJ1 LEU 50 HG -0.04 -0.06 -0.21 -0.04 1.64 1.29 2d3bJ1 LEU 50 HD13 -0.12 -0.01 -0.13 -0.04 0.93 0.63 2d3bJ1 LEU 50 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 2d3bJ1 PRO 51 HA 0.01 0.00 0.51 -0.51 4.44 4.45 2d3bJ1 PRO 51 HB2 -0.04 0.20 -0.03 -0.04 2.28 2.37 2d3bJ1 PRO 51 HB3 -0.03 -0.03 0.11 -0.04 2.02 2.02 2d3bJ1 PRO 51 HG2 -0.03 -0.00 0.04 -0.04 2.03 1.99 2d3bJ1 PRO 51 HG3 -0.09 0.01 0.07 -0.04 2.03 1.97 2d3bJ1 PRO 51 HD2 0.03 0.04 0.21 -0.04 3.68 3.92 2d3bJ1 PRO 51 HD3 -0.02 0.16 0.16 -0.04 3.65 3.91 2d3bJ1 LYS 52 H 0.04 0.02 0.19 -0.55 8.42 8.12 2d3bJ1 LYS 52 HA 0.23 0.22 0.74 -0.75 4.32 4.76 2d3bJ1 LYS 52 HB2 0.07 -0.09 0.07 -0.04 1.87 1.88 2d3bJ1 LYS 52 HB3 0.18 0.03 0.13 -0.04 1.79 2.09 2d3bJ1 LYS 52 HG2 -0.12 0.02 0.10 -0.04 1.46 1.43 2d3bJ1 LYS 52 HG3 -0.08 0.01 0.10 -0.04 1.46 1.45 2d3bJ1 LYS 52 HD2 -0.08 -0.04 0.01 -0.04 1.69 1.54 2d3bJ1 LYS 52 HD3 -0.17 -0.02 -0.04 -0.04 1.68 1.40 2d3bJ1 LYS 52 HE2 -0.25 0.03 0.01 -0.04 2.99 2.74 2d3bJ1 LYS 52 HE3 -0.29 -0.03 -0.01 -0.04 2.99 2.61 2d3bJ1 TRP 53 H 0.34 0.38 0.34 -0.55 7.97 8.49 2d3bJ1 TRP 53 HA -0.04 0.13 0.73 -0.75 4.62 4.69 2d3bJ1 TRP 53 HB2 -0.15 0.11 -0.30 -0.04 3.23 2.85 2d3bJ1 TRP 53 HB3 -0.10 -0.03 -0.05 -0.04 3.23 3.00 2d3bJ1 TRP 53 HD1 -0.08 0.00 0.14 -0.04 7.22 7.24 2d3bJ1 TRP 53 HE1 -0.08 -0.04 0.03 -0.04 10.20 10.07 2d3bJ1 TRP 53 HE3 -1.11 -0.01 -0.09 -0.04 7.59 6.34 2d3bJ1 TRP 53 HZ2 -0.06 -0.02 -0.02 -0.04 7.44 7.29 2d3bJ1 TRP 53 HZ3 -0.16 0.05 -0.25 -0.04 7.13 6.73 2d3bJ1 TRP 53 HH2 -0.04 0.09 -0.34 -0.04 7.19 6.85 2d3bJ1 ASN 54 H -0.39 0.22 0.20 -0.55 8.53 8.01 2d3bJ1 ASN 54 HA -0.24 0.29 0.97 -0.75 4.76 5.02 2d3bJ1 ASN 54 HB2 -0.24 0.00 0.13 -0.04 2.88 2.74 2d3bJ1 ASN 54 HB3 -0.09 -0.01 -0.11 -0.04 2.79 2.54 2d3bJ1 ASN 54 HD21 -0.15 -0.03 -0.16 -0.04 7.03 6.65 2d3bJ1 ASN 54 HD22 -0.22 0.05 -0.20 -0.04 7.74 7.34 2d3bJ1 TYR 55 H -0.63 0.45 0.29 -0.55 8.29 7.86 2d3bJ1 TYR 55 HA -0.44 0.16 0.40 -0.75 4.56 3.92 2d3bJ1 TYR 55 HB2 -0.30 -0.09 0.06 -0.04 3.06 2.69 2d3bJ1 TYR 55 HB3 -0.89 0.11 -0.11 -0.04 2.98 2.05 2d3bJ1 TYR 55 HD2 -0.63 0.03 -0.51 -0.04 7.15 6.00 2d3bJ1 TYR 55 HE2 -0.43 -0.01 -0.26 -0.04 6.85 6.11 2d3bJ1 ASP 56 H 0.11 0.21 0.05 -0.55 8.40 8.22 2d3bJ1 ASP 56 HA -0.09 0.18 0.67 -0.75 4.63 4.64 2d3bJ1 ASP 56 HB2 -0.01 0.07 0.07 -0.04 2.71 2.81 2d3bJ1 ASP 56 HB3 0.07 0.02 0.20 -0.04 2.70 2.95 2d3bJ1 GLY 57 H -0.24 0.66 0.26 -0.55 8.43 8.56 2d3bJ1 GLY 57 HA2 0.13 0.02 0.30 -0.51 4.01 3.95 2d3bJ1 GLY 57 HA3 -0.15 0.19 0.20 -0.51 4.01 3.75 2d3bJ1 SER 58 H -0.02 0.13 -0.29 -0.55 8.46 7.75 2d3bJ1 SER 58 HA 0.01 0.33 0.58 -0.75 4.49 4.66 2d3bJ1 SER 58 HB2 -0.00 -0.07 -0.06 -0.04 3.95 3.77 2d3bJ1 SER 58 HB3 -0.02 0.09 -0.20 -0.04 3.93 3.76 2d3bJ1 SER 59 H 0.07 0.36 -0.31 -0.55 8.46 8.03 2d3bJ1 SER 59 HA 0.04 0.20 0.84 -0.75 4.49 4.81 2d3bJ1 SER 59 HB2 0.08 0.07 0.08 -0.04 3.95 4.14 2d3bJ1 SER 59 HB3 0.05 0.02 0.15 -0.04 3.93 4.11 2d3bJ1 THR 60 H 0.12 0.22 -0.24 -0.55 8.28 7.83 2d3bJ1 THR 60 HA 0.07 0.25 0.87 -0.75 4.39 4.82 2d3bJ1 THR 60 HB 0.16 -0.19 0.17 -0.04 4.32 4.42 2d3bJ1 THR 60 HG23 0.19 0.02 -0.16 -0.04 1.22 1.22 2d3bJ1 GLY 61 H 0.06 0.15 -0.19 -0.55 8.43 7.90 2d3bJ1 GLY 61 HA2 0.03 0.06 0.29 -0.51 4.01 3.87 2d3bJ1 GLY 61 HA3 0.03 0.04 0.38 -0.51 4.01 3.95 2d3bJ1 GLN 62 H 0.05 0.45 0.12 -0.55 8.47 8.55 2d3bJ1 GLN 62 HA 0.02 0.21 0.87 -0.75 4.36 4.70 2d3bJ1 GLN 62 HB2 0.13 -0.04 -0.06 -0.04 2.15 2.14 2d3bJ1 GLN 62 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 2d3bJ1 GLN 62 HG2 0.06 0.03 -0.10 -0.04 2.40 2.35 2d3bJ1 GLN 62 HG3 0.09 0.12 -0.55 -0.04 2.39 2.02 2d3bJ1 GLN 62 HE21 0.19 0.37 0.06 -0.04 6.97 7.55 2d3bJ1 GLN 62 HE22 0.07 -0.02 -0.21 -0.04 7.69 7.49 2d3bJ1 ALA 63 H -0.00 0.23 -0.04 -0.55 8.40 8.04 2d3bJ1 ALA 63 HA -0.04 0.11 0.31 -0.75 4.34 3.96 2d3bJ1 ALA 63 HB3 -0.08 0.08 -0.01 -0.04 1.41 1.36 2d3bJ1 PRO 64 HA -0.01 0.11 0.60 -0.51 4.44 4.63 2d3bJ1 PRO 64 HB2 -0.02 -0.18 -0.01 -0.04 2.28 2.03 2d3bJ1 PRO 64 HB3 -0.01 0.09 0.11 -0.04 2.02 2.16 2d3bJ1 PRO 64 HG2 -0.03 0.01 0.05 -0.04 2.03 2.02 2d3bJ1 PRO 64 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 2d3bJ1 PRO 64 HD2 -0.04 0.21 0.23 -0.04 3.68 4.04 2d3bJ1 PRO 64 HD3 -0.02 0.14 0.06 -0.04 3.65 3.78 2d3bJ1 GLY 65 H -0.01 0.16 0.14 -0.55 8.43 8.17 2d3bJ1 GLY 65 HA2 -0.02 0.07 0.35 -0.51 4.01 3.90 2d3bJ1 GLY 65 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87 2d3bJ1 GLU 66 H -0.02 0.05 -0.16 -0.55 8.60 7.93 2d3bJ1 GLU 66 HA -0.02 0.13 0.38 -0.75 4.29 4.03 2d3bJ1 GLU 66 HB2 -0.02 0.04 -0.08 -0.04 2.09 2.00 2d3bJ1 GLU 66 HB3 -0.01 0.04 0.09 -0.04 1.99 2.06 2d3bJ1 GLU 66 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 2d3bJ1 GLU 66 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.27 2d3bJ1 ASP 67 H -0.03 0.11 -0.58 -0.55 8.40 7.35 2d3bJ1 ASP 67 HA -0.04 0.12 0.65 -0.75 4.63 4.61 2d3bJ1 ASP 67 HB2 -0.03 0.01 -0.07 -0.04 2.71 2.58 2d3bJ1 ASP 67 HB3 -0.04 -0.02 0.16 -0.04 2.70 2.77 2d3bJ1 SER 68 H -0.05 0.14 -0.07 -0.55 8.46 7.92 2d3bJ1 SER 68 HA -0.07 0.28 0.30 -0.75 4.49 4.25 2d3bJ1 SER 68 HB2 -0.05 -0.24 0.08 -0.04 3.95 3.70 2d3bJ1 SER 68 HB3 -0.04 0.32 0.06 -0.04 3.93 4.23 2d3bJ1 GLU 69 H -0.10 0.04 -0.06 -0.55 8.60 7.94 2d3bJ1 GLU 69 HA -0.22 0.16 0.49 -0.75 4.29 3.96 2d3bJ1 GLU 69 HB2 -0.09 -0.03 0.12 -0.04 2.09 2.04 2d3bJ1 GLU 69 HB3 -0.13 0.06 -0.03 -0.04 1.99 1.85 2d3bJ1 GLU 69 HG2 -0.13 0.05 -0.02 -0.04 2.34 2.20 2d3bJ1 GLU 69 HG3 -0.09 -0.09 -0.02 -0.04 2.34 2.10 2d3bJ1 VAL 70 H -0.51 0.31 0.39 -0.55 8.24 7.88 2d3bJ1 VAL 70 HA -0.27 0.21 0.82 -0.75 4.13 4.14 2d3bJ1 VAL 70 HB -1.32 -0.10 0.03 -0.04 2.12 0.68 2d3bJ1 VAL 70 HG13 -0.31 0.04 -0.13 -0.04 0.97 0.53 2d3bJ1 VAL 70 HG23 -0.28 0.01 -0.18 -0.04 0.95 0.46 2d3bJ1 ILE 71 H -0.17 0.84 0.33 -0.55 8.25 8.71 2d3bJ1 ILE 71 HA -0.09 0.21 0.80 -0.75 4.18 4.34 2d3bJ1 ILE 71 HB 0.03 -0.02 -0.03 -0.04 1.89 1.82 2d3bJ1 ILE 71 HG12 -0.07 -0.06 -0.27 -0.04 1.49 1.05 2d3bJ1 ILE 71 HG13 0.02 0.03 -0.21 -0.04 1.21 1.01 2d3bJ1 ILE 71 HG23 0.20 0.03 -0.10 -0.04 0.93 1.01 2d3bJ1 ILE 71 HD13 -0.03 -0.00 -0.22 -0.04 0.88 0.58 2d3bJ1 LEU 72 H 0.12 0.87 0.36 -0.55 8.37 9.17 2d3bJ1 LEU 72 HA 0.12 0.27 0.93 -0.75 4.35 4.92 2d3bJ1 LEU 72 HB2 0.29 -0.08 -0.01 -0.04 1.64 1.79 2d3bJ1 LEU 72 HB3 0.32 0.03 -0.15 -0.04 1.64 1.80 2d3bJ1 LEU 72 HG -0.13 -0.05 -0.41 -0.04 1.64 1.02 2d3bJ1 LEU 72 HD13 -0.24 -0.01 -0.33 -0.04 0.93 0.31 2d3bJ1 LEU 72 HD23 -0.29 0.02 -0.27 -0.04 0.89 0.31 2d3bJ1 TYR 73 H 0.30 0.37 0.29 -0.55 8.29 8.69 2d3bJ1 TYR 73 HA 0.08 0.21 0.83 -0.75 4.56 4.94 2d3bJ1 TYR 73 HB2 0.22 -0.13 0.11 -0.04 3.06 3.22 2d3bJ1 TYR 73 HB3 0.05 0.11 -0.08 -0.04 2.98 3.02 2d3bJ1 TYR 73 HD2 -0.11 -0.02 -0.37 -0.04 7.15 6.62 2d3bJ1 TYR 73 HE2 -0.42 -0.00 -0.12 -0.04 6.85 6.26 2d3bJ1 PRO 74 HA 0.00 0.05 0.51 -0.51 4.44 4.49 2d3bJ1 PRO 74 HB2 -0.02 0.18 0.05 -0.04 2.28 2.45 2d3bJ1 PRO 74 HB3 -0.12 -0.04 -0.01 -0.04 2.02 1.81 2d3bJ1 PRO 74 HG2 0.04 0.20 -0.19 -0.04 2.03 2.04 2d3bJ1 PRO 74 HG3 0.08 0.05 -0.09 -0.04 2.03 2.03 2d3bJ1 PRO 74 HD2 0.03 0.08 0.15 -0.04 3.68 3.91 2d3bJ1 PRO 74 HD3 0.19 0.22 0.23 -0.04 3.65 4.24 2d3bJ1 GLN 75 H 0.05 0.58 0.37 -0.55 8.47 8.92 2d3bJ1 GLN 75 HA 0.05 0.20 0.99 -0.75 4.36 4.85 2d3bJ1 GLN 75 HB2 0.11 0.02 -0.02 -0.04 2.15 2.22 2d3bJ1 GLN 75 HB3 0.09 -0.07 -0.04 -0.04 2.02 1.96 2d3bJ1 GLN 75 HG2 0.16 0.21 -0.23 -0.04 2.40 2.50 2d3bJ1 GLN 75 HG3 0.13 -0.11 -0.16 -0.04 2.39 2.21 2d3bJ1 GLN 75 HE21 0.28 -0.00 -0.12 -0.04 6.97 7.09 2d3bJ1 GLN 75 HE22 0.34 -0.07 -0.13 -0.04 7.69 7.78 2d3bJ1 ALA 76 H 0.04 0.28 0.29 -0.55 8.40 8.46 2d3bJ1 ALA 76 HA -0.11 0.17 0.72 -0.75 4.34 4.37 2d3bJ1 ALA 76 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.36 2d3bJ1 ILE 77 H -0.32 0.22 0.17 -0.55 8.25 7.78 2d3bJ1 ILE 77 HA -0.11 0.26 1.12 -0.75 4.18 4.70 2d3bJ1 ILE 77 HB -0.16 0.00 0.06 -0.04 1.89 1.75 2d3bJ1 ILE 77 HG12 -0.08 0.06 -0.10 -0.04 1.49 1.33 2d3bJ1 ILE 77 HG13 -0.10 -0.14 -0.39 -0.04 1.21 0.55 2d3bJ1 ILE 77 HG23 -0.08 0.03 -0.16 -0.04 0.93 0.67 2d3bJ1 ILE 77 HD13 -0.06 0.02 -0.45 -0.04 0.88 0.35 2d3bJ1 PHE 78 H 0.11 0.67 0.38 -0.55 8.34 8.95 2d3bJ1 PHE 78 HA -0.02 0.24 0.74 -0.75 4.62 4.83 2d3bJ1 PHE 78 HB2 0.02 -0.13 -0.01 -0.04 3.15 2.98 2d3bJ1 PHE 78 HB3 0.00 0.16 0.10 -0.04 3.06 3.29 2d3bJ1 PHE 78 HD2 -0.00 0.07 -0.28 -0.04 7.28 7.03 2d3bJ1 PHE 78 HE2 0.01 -0.03 -0.18 -0.04 7.38 7.14 2d3bJ1 PHE 78 HZ 0.03 -0.07 -0.18 -0.04 7.32 7.05 2d3bJ1 LYS 79 H 0.10 0.53 0.31 -0.55 8.42 8.81 2d3bJ1 LYS 79 HA 0.08 0.14 0.70 -0.75 4.32 4.49 2d3bJ1 LYS 79 HB2 -0.09 0.01 0.00 -0.04 1.87 1.76 2d3bJ1 LYS 79 HB3 0.02 0.07 0.02 -0.04 1.79 1.86 2d3bJ1 LYS 79 HG2 -0.07 -0.02 -0.00 -0.04 1.46 1.32 2d3bJ1 LYS 79 HG3 -0.06 0.02 0.11 -0.04 1.46 1.49 2d3bJ1 LYS 79 HD2 -0.22 -0.02 0.03 -0.04 1.69 1.44 2d3bJ1 LYS 79 HD3 -0.59 0.14 0.02 -0.04 1.68 1.21 2d3bJ1 LYS 79 HE2 -0.14 -0.06 -0.00 -0.04 2.99 2.74 2d3bJ1 LYS 79 HE3 -0.30 -0.06 0.00 -0.04 2.99 2.59 2d3bJ1 ASP 80 H 0.14 0.73 0.29 -0.55 8.40 9.02 2d3bJ1 ASP 80 HA 0.13 0.11 0.57 -0.75 4.63 4.69 2d3bJ1 ASP 80 HB2 0.15 0.02 -0.34 -0.04 2.71 2.50 2d3bJ1 ASP 80 HB3 0.13 0.06 -0.09 -0.04 2.70 2.76 2d3bJ1 PRO 81 HA -0.55 0.13 0.37 -0.51 4.44 3.89 2d3bJ1 PRO 81 HB2 -0.57 -0.00 0.04 -0.04 2.28 1.70 2d3bJ1 PRO 81 HB3 -0.28 0.15 0.12 -0.04 2.02 1.97 2d3bJ1 PRO 81 HG2 -1.48 -0.01 -0.03 -0.04 2.03 0.48 2d3bJ1 PRO 81 HG3 -0.41 0.04 0.01 -0.04 2.03 1.63 2d3bJ1 PRO 81 HD2 -0.10 -0.02 0.20 -0.04 3.68 3.72 2d3bJ1 PRO 81 HD3 -0.03 0.42 0.30 -0.04 3.65 4.30 2d3bJ1 PHE 82 H -0.12 -0.01 -0.30 -0.55 8.34 7.36 2d3bJ1 PHE 82 HA -0.06 0.20 0.69 -0.75 4.62 4.70 2d3bJ1 PHE 82 HB2 0.02 -0.06 0.02 -0.04 3.15 3.09 2d3bJ1 PHE 82 HB3 -0.01 0.04 -0.02 -0.04 3.06 3.03 2d3bJ1 PHE 82 HD2 0.02 0.00 -0.06 -0.04 7.28 7.20 2d3bJ1 PHE 82 HE2 0.01 0.00 -0.11 -0.04 7.38 7.25 2d3bJ1 PHE 82 HZ -0.06 0.10 -0.00 -0.04 7.32 7.31 2d3bJ1 ARG 83 H 0.17 -0.04 -0.10 -0.55 8.46 7.94 2d3bJ1 ARG 83 HA 0.08 0.21 0.52 -0.75 4.34 4.39 2d3bJ1 ARG 83 HB2 0.11 -0.04 0.02 -0.04 1.90 1.96 2d3bJ1 ARG 83 HB3 0.08 0.03 0.05 -0.04 1.80 1.91 2d3bJ1 ARG 83 HG2 0.09 0.08 -0.06 -0.04 1.67 1.73 2d3bJ1 ARG 83 HG3 0.14 -0.08 -0.05 -0.04 1.67 1.64 2d3bJ1 ARG 83 HD2 0.09 -0.02 -0.05 -0.04 3.22 3.20 2d3bJ1 ARG 83 HD3 0.07 0.04 -0.02 -0.04 3.22 3.27 2d3bJ1 ARG 84 H 0.03 0.18 -0.30 -0.55 8.46 7.81 2d3bJ1 ARG 84 HA 0.09 0.18 0.24 -0.75 4.34 4.09 2d3bJ1 ARG 84 HB2 -0.02 0.14 -0.44 -0.04 1.90 1.53 2d3bJ1 ARG 84 HB3 0.01 -0.26 0.16 -0.04 1.80 1.67 2d3bJ1 ARG 84 HG2 -0.33 -0.02 0.01 -0.04 1.67 1.28 2d3bJ1 ARG 84 HG3 -0.26 0.10 -0.21 -0.04 1.67 1.25 2d3bJ1 ARG 84 HD2 -0.10 -0.05 -0.04 -0.04 3.22 3.00 2d3bJ1 ARG 84 HD3 -0.28 -0.07 -0.01 -0.04 3.22 2.83 2d3bJ1 GLY 85 H 0.08 0.08 0.14 -0.55 8.43 8.18 2d3bJ1 GLY 85 HA2 0.06 -0.00 0.37 -0.51 4.01 3.93 2d3bJ1 GLY 85 HA3 0.05 -0.04 0.59 -0.51 4.01 4.10 2d3bJ1 ASN 86 H 0.04 0.10 0.21 -0.55 8.53 8.33 2d3bJ1 ASN 86 HA 0.03 0.23 0.74 -0.75 4.76 5.00 2d3bJ1 ASN 86 HB2 0.02 0.05 0.08 -0.04 2.88 2.99 2d3bJ1 ASN 86 HB3 0.01 -0.03 0.18 -0.04 2.79 2.91 2d3bJ1 ASN 86 HD21 0.01 -0.02 0.02 -0.04 7.03 6.99 2d3bJ1 ASN 86 HD22 0.01 0.11 0.04 -0.04 7.74 7.86 2d3bJ1 ASN 87 H 0.06 0.37 -0.26 -0.55 8.53 8.16 2d3bJ1 ASN 87 HA 0.05 0.03 0.61 -0.75 4.76 4.69 2d3bJ1 ASN 87 HB2 0.09 0.04 0.01 -0.04 2.88 2.97 2d3bJ1 ASN 87 HB3 0.08 0.11 0.18 -0.04 2.79 3.12 2d3bJ1 ASN 87 HD21 0.04 -0.10 0.02 -0.04 7.03 6.95 2d3bJ1 ASN 87 HD22 0.06 0.46 -0.13 -0.04 7.74 8.09 2d3bJ1 ILE 88 H 0.08 0.61 0.45 -0.55 8.25 8.84 2d3bJ1 ILE 88 HA 0.09 0.13 1.15 -0.75 4.18 4.80 2d3bJ1 ILE 88 HB 0.04 0.11 0.02 -0.04 1.89 2.02 2d3bJ1 ILE 88 HG12 0.04 0.02 0.01 -0.04 1.49 1.52 2d3bJ1 ILE 88 HG13 0.06 -0.15 0.12 -0.04 1.21 1.19 2d3bJ1 ILE 88 HG23 0.02 0.06 -0.18 -0.04 0.93 0.78 2d3bJ1 ILE 88 HD13 0.00 0.01 -0.12 -0.04 0.88 0.72 2d3bJ1 LEU 89 H 0.14 0.64 0.24 -0.55 8.37 8.85 2d3bJ1 LEU 89 HA 0.10 0.14 0.94 -0.75 4.35 4.77 2d3bJ1 LEU 89 HB2 0.20 0.00 0.03 -0.04 1.64 1.84 2d3bJ1 LEU 89 HB3 0.06 -0.00 0.02 -0.04 1.64 1.68 2d3bJ1 LEU 89 HG 0.18 -0.08 -0.15 -0.04 1.64 1.55 2d3bJ1 LEU 89 HD13 0.16 0.01 -0.05 -0.04 0.93 1.02 2d3bJ1 LEU 89 HD23 0.21 -0.01 0.00 -0.04 0.89 1.06 2d3bJ1 VAL 90 H 0.03 0.65 0.24 -0.55 8.24 8.61 2d3bJ1 VAL 90 HA 0.00 0.35 1.13 -0.75 4.13 4.85 2d3bJ1 VAL 90 HB -0.38 -0.09 -0.00 -0.04 2.12 1.61 2d3bJ1 VAL 90 HG13 -0.31 0.02 -0.18 -0.04 0.97 0.46 2d3bJ1 VAL 90 HG23 -0.14 -0.00 -0.28 -0.04 0.95 0.48 2d3bJ1 MET 91 H 0.12 0.55 0.30 -0.55 8.47 8.89 2d3bJ1 MET 91 HA 0.08 0.11 0.75 -0.75 4.52 4.70 2d3bJ1 MET 91 HB2 0.27 0.04 0.07 -0.04 2.15 2.48 2d3bJ1 MET 91 HB3 0.21 -0.11 0.16 -0.04 2.03 2.25 2d3bJ1 MET 91 HG2 0.25 0.02 0.02 -0.04 2.63 2.87 2d3bJ1 MET 91 HG3 0.18 0.03 -0.11 -0.04 2.56 2.61 2d3bJ1 MET 91 HE3 -0.03 0.04 -0.02 -0.04 2.10 2.05 2d3bJ1 CYS 92 H 0.12 0.29 0.33 -0.55 8.50 8.69 2d3bJ1 CYS 92 HA 0.13 0.29 1.24 -0.75 4.58 5.49 2d3bJ1 CYS 92 HB2 0.27 0.26 0.04 -0.04 2.97 3.50 2d3bJ1 CYS 92 HB3 0.20 -0.10 0.01 -0.04 2.97 3.04 2d3bJ1 ASP 93 H 0.18 0.32 0.35 -0.55 8.40 8.71 2d3bJ1 ASP 93 HA 0.00 0.04 0.77 -0.75 4.63 4.68 2d3bJ1 ASP 93 HB2 0.22 0.12 0.00 -0.04 2.71 3.01 2d3bJ1 ASP 93 HB3 0.39 -0.00 0.01 -0.04 2.70 3.06 2d3bJ1 CYS 94 H -0.28 0.07 0.22 -0.55 8.50 7.96 2d3bJ1 CYS 94 HA -0.13 0.48 1.35 -0.75 4.58 5.52 2d3bJ1 CYS 94 HB2 -0.12 -0.06 0.11 -0.04 2.97 2.86 2d3bJ1 CYS 94 HB3 -0.12 -0.00 -0.06 -0.04 2.97 2.75 2d3bJ1 TYR 95 H -0.13 0.60 0.38 -0.55 8.29 8.58 2d3bJ1 TYR 95 HA -0.24 0.17 1.10 -0.75 4.56 4.84 2d3bJ1 TYR 95 HB2 -0.52 0.00 -0.05 -0.04 3.06 2.45 2d3bJ1 TYR 95 HB3 -0.28 0.04 -0.12 -0.04 2.98 2.58 2d3bJ1 TYR 95 HD2 -0.62 0.08 -0.55 -0.04 7.15 6.02 2d3bJ1 TYR 95 HE2 -0.25 -0.01 -0.14 -0.04 6.85 6.40 2d3bJ1 THR 96 H -0.05 0.62 0.30 -0.55 8.28 8.60 2d3bJ1 THR 96 HA -0.09 0.21 0.76 -0.75 4.39 4.52 2d3bJ1 THR 96 HB -0.05 0.08 0.22 -0.04 4.32 4.52 2d3bJ1 THR 96 HG23 -0.08 0.06 0.05 -0.04 1.22 1.22 2d3bJ1 PRO 97 HA -0.00 0.13 0.40 -0.51 4.44 4.46 2d3bJ1 PRO 97 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.21 2d3bJ1 PRO 97 HB3 -0.03 0.04 0.07 -0.04 2.02 2.07 2d3bJ1 PRO 97 HG2 -0.05 0.01 0.08 -0.04 2.03 2.04 2d3bJ1 PRO 97 HG3 -0.07 0.07 0.03 -0.04 2.03 2.03 2d3bJ1 PRO 97 HD2 -0.05 0.04 0.23 -0.04 3.68 3.86 2d3bJ1 PRO 97 HD3 -0.08 0.30 0.32 -0.04 3.65 4.15 2d3bJ1 ALA 98 H -0.02 0.04 -0.31 -0.55 8.40 7.56 2d3bJ1 ALA 98 HA -0.00 0.16 0.55 -0.75 4.34 4.29 2d3bJ1 ALA 98 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.40 2d3bJ1 GLY 99 H 0.02 0.49 -0.43 -0.55 8.43 7.97 2d3bJ1 GLY 99 HA2 0.04 0.06 0.19 -0.51 4.01 3.79 2d3bJ1 GLY 99 HA3 0.03 0.14 0.54 -0.51 4.01 4.21 2d3bJ1 GLU 100 H 0.00 -0.07 -0.18 -0.55 8.60 7.80 2d3bJ1 GLU 100 HA -0.05 0.23 0.75 -0.75 4.29 4.47 2d3bJ1 GLU 100 HB2 -0.05 -0.15 0.05 -0.04 2.09 1.90 2d3bJ1 GLU 100 HB3 -0.08 0.14 -0.02 -0.04 1.99 2.00 2d3bJ1 GLU 100 HG2 -0.02 -0.05 -0.17 -0.04 2.34 2.05 2d3bJ1 GLU 100 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.23 2d3bJ1 PRO 101 HA -0.68 0.20 0.97 -0.51 4.44 4.42 2d3bJ1 PRO 101 HB2 -0.40 0.09 0.10 -0.04 2.28 2.03 2d3bJ1 PRO 101 HB3 -0.73 -0.03 0.16 -0.04 2.02 1.38 2d3bJ1 PRO 101 HG2 -0.44 0.03 0.15 -0.04 2.03 1.73 2d3bJ1 PRO 101 HG3 -1.71 -0.01 0.11 -0.04 2.03 0.38 2d3bJ1 PRO 101 HD2 -0.29 0.06 0.26 -0.04 3.68 3.67 2d3bJ1 PRO 101 HD3 -0.38 0.22 0.19 -0.04 3.65 3.64 2d3bJ1 ILE 102 H -0.32 0.34 0.28 -0.55 8.25 8.00 2d3bJ1 ILE 102 HA -0.12 0.12 0.49 -0.75 4.18 3.91 2d3bJ1 ILE 102 HB -0.09 0.05 0.07 -0.04 1.89 1.89 2d3bJ1 ILE 102 HG12 -0.21 0.11 -0.14 -0.04 1.49 1.21 2d3bJ1 ILE 102 HG13 -0.14 -0.19 -0.03 -0.04 1.21 0.80 2d3bJ1 ILE 102 HG23 -0.13 0.00 -0.05 -0.04 0.93 0.71 2d3bJ1 ILE 102 HD13 -0.04 0.02 -0.09 -0.04 0.88 0.73 2d3bJ1 PRO 103 HA -0.04 0.09 0.25 -0.51 4.44 4.22 2d3bJ1 PRO 103 HB2 -0.02 0.06 0.02 -0.04 2.28 2.30 2d3bJ1 PRO 103 HB3 -0.02 0.03 0.10 -0.04 2.02 2.10 2d3bJ1 PRO 103 HG2 -0.03 0.06 0.10 -0.04 2.03 2.12 2d3bJ1 PRO 103 HG3 -0.03 0.04 0.12 -0.04 2.03 2.12 2d3bJ1 PRO 103 HD2 -0.05 0.13 0.19 -0.04 3.68 3.90 2d3bJ1 PRO 103 HD3 -0.06 0.12 0.25 -0.04 3.65 3.92 2d3bJ1 THR 104 H -0.05 0.05 -0.47 -0.55 8.28 7.27 2d3bJ1 THR 104 HA -0.00 0.16 0.54 -0.75 4.39 4.33 2d3bJ1 THR 104 HB -0.01 0.00 0.05 -0.04 4.32 4.32 2d3bJ1 THR 104 HG23 0.01 0.04 -0.03 -0.04 1.22 1.19 2d3bJ1 ASN 105 H -0.09 0.77 -0.21 -0.55 8.53 8.46 2d3bJ1 ASN 105 HA -0.09 0.06 0.87 -0.75 4.76 4.84 2d3bJ1 ASN 105 HB2 -0.25 0.01 0.24 -0.04 2.88 2.85 2d3bJ1 ASN 105 HB3 -0.25 0.23 0.25 -0.04 2.79 2.98 2d3bJ1 ASN 105 HD21 -0.36 -0.01 0.05 -0.04 7.03 6.67 2d3bJ1 ASN 105 HD22 -0.91 0.33 0.17 -0.04 7.74 7.30 2d3bJ1 LYS 106 H 0.01 0.33 0.15 -0.55 8.42 8.36 2d3bJ1 LYS 106 HA 0.03 0.18 0.53 -0.75 4.32 4.31 2d3bJ1 LYS 106 HB2 0.23 -0.02 0.07 -0.04 1.87 2.10 2d3bJ1 LYS 106 HB3 0.14 -0.04 0.08 -0.04 1.79 1.93 2d3bJ1 LYS 106 HG2 0.07 0.12 -0.08 -0.04 1.46 1.52 2d3bJ1 LYS 106 HG3 0.13 0.02 0.06 -0.04 1.46 1.62 2d3bJ1 LYS 106 HD2 0.07 -0.04 0.03 -0.04 1.69 1.70 2d3bJ1 LYS 106 HD3 0.05 0.00 -0.08 -0.04 1.68 1.61 2d3bJ1 LYS 106 HE2 0.03 0.10 0.00 -0.04 2.99 3.09 2d3bJ1 LYS 106 HE3 0.06 -0.01 0.03 -0.04 2.99 3.03 2d3bJ1 ARG 107 H -0.19 0.09 -0.24 -0.55 8.46 7.56 2d3bJ1 ARG 107 HA -0.60 0.10 0.46 -0.75 4.34 3.55 2d3bJ1 ARG 107 HB2 -1.08 0.03 0.05 -0.04 1.90 0.87 2d3bJ1 ARG 107 HB3 -0.27 -0.00 0.05 -0.04 1.80 1.54 2d3bJ1 ARG 107 HG2 -0.13 0.02 -0.22 -0.04 1.67 1.30 2d3bJ1 ARG 107 HG3 -0.49 -0.02 0.01 -0.04 1.67 1.13 2d3bJ1 ARG 107 HD2 -0.14 0.03 -0.09 -0.04 3.22 2.97 2d3bJ1 ARG 107 HD3 -0.02 0.03 -0.13 -0.04 3.22 3.06 2d3bJ1 TYR 108 H 0.02 0.16 -0.17 -0.55 8.29 7.75 2d3bJ1 TYR 108 HA 0.02 0.09 0.40 -0.75 4.56 4.31 2d3bJ1 TYR 108 HB2 -0.10 0.00 0.13 -0.04 3.06 3.05 2d3bJ1 TYR 108 HB3 -0.07 0.07 0.15 -0.04 2.98 3.09 2d3bJ1 TYR 108 HD2 0.12 -0.01 -0.04 -0.04 7.15 7.17 2d3bJ1 TYR 108 HE2 0.09 0.02 -0.01 -0.04 6.85 6.91 2d3bJ1 SER 109 H 0.13 0.23 -0.14 -0.55 8.46 8.13 2d3bJ1 SER 109 HA -0.03 0.05 0.34 -0.75 4.49 4.10 2d3bJ1 SER 109 HB2 0.03 0.07 -0.02 -0.04 3.95 3.99 2d3bJ1 SER 109 HB3 0.03 0.02 0.05 -0.04 3.93 3.99 2d3bJ1 ALA 110 H -0.00 0.29 -0.38 -0.55 8.40 7.76 2d3bJ1 ALA 110 HA -0.05 0.02 0.44 -0.75 4.34 3.99 2d3bJ1 ALA 110 HB3 0.16 0.02 0.12 -0.04 1.41 1.68 2d3bJ1 ALA 111 H -0.02 0.58 -0.19 -0.55 8.40 8.22 2d3bJ1 ALA 111 HA 0.17 -0.03 0.48 -0.75 4.34 4.20 2d3bJ1 ALA 111 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 2d3bJ1 LYS 112 H -0.16 0.51 -0.04 -0.55 8.42 8.17 2d3bJ1 LYS 112 HA -0.07 0.01 0.46 -0.75 4.32 3.97 2d3bJ1 LYS 112 HB2 -0.15 0.19 0.19 -0.04 1.87 2.06 2d3bJ1 LYS 112 HB3 -0.08 -0.03 0.00 -0.04 1.79 1.64 2d3bJ1 LYS 112 HG2 -0.30 -0.01 0.05 -0.04 1.46 1.15 2d3bJ1 LYS 112 HG3 -0.35 -0.00 0.01 -0.04 1.46 1.07 2d3bJ1 LYS 112 HD2 -0.05 -0.04 0.05 -0.04 1.69 1.61 2d3bJ1 LYS 112 HD3 -0.07 0.00 0.02 -0.04 1.68 1.59 2d3bJ1 LYS 112 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 2d3bJ1 LYS 112 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2d3bJ1 ILE 113 H -0.10 0.34 -0.25 -0.55 8.25 7.70 2d3bJ1 ILE 113 HA -0.07 0.01 0.44 -0.75 4.18 3.80 2d3bJ1 ILE 113 HB -0.32 0.08 0.15 -0.04 1.89 1.77 2d3bJ1 ILE 113 HG12 -0.07 -0.04 0.02 -0.04 1.49 1.37 2d3bJ1 ILE 113 HG13 -0.08 0.08 0.04 -0.04 1.21 1.21 2d3bJ1 ILE 113 HG23 -0.31 -0.00 -0.09 -0.04 0.93 0.49 2d3bJ1 ILE 113 HD13 -0.08 -0.01 -0.06 -0.04 0.88 0.68 2d3bJ1 PHE 114 H 0.02 0.40 -0.13 -0.55 8.34 8.08 2d3bJ1 PHE 114 HA 0.09 0.09 0.63 -0.75 4.62 4.68 2d3bJ1 PHE 114 HB2 0.07 0.07 0.15 -0.04 3.15 3.40 2d3bJ1 PHE 114 HB3 0.10 -0.06 0.16 -0.04 3.06 3.22 2d3bJ1 PHE 114 HD2 0.13 0.09 -0.01 -0.04 7.28 7.45 2d3bJ1 PHE 114 HE2 0.22 0.01 -0.07 -0.04 7.38 7.50 2d3bJ1 PHE 114 HZ -0.03 0.06 -0.45 -0.04 7.32 6.86 2d3bJ1 SER 115 H 0.09 0.25 -0.38 -0.55 8.46 7.87 2d3bJ1 SER 115 HA 0.09 0.05 0.71 -0.75 4.49 4.59 2d3bJ1 SER 115 HB2 0.02 0.09 0.23 -0.04 3.95 4.25 2d3bJ1 SER 115 HB3 0.03 -0.08 -0.01 -0.04 3.93 3.83 2d3bJ1 SER 116 H 0.03 0.53 0.13 -0.55 8.46 8.61 2d3bJ1 SER 116 HA 0.03 0.03 0.52 -0.75 4.49 4.31 2d3bJ1 SER 116 HB2 0.01 0.03 0.17 -0.04 3.95 4.13 2d3bJ1 SER 116 HB3 0.02 0.24 0.20 -0.04 3.93 4.35 2d3bJ1 PRO 117 HA 0.05 0.18 0.16 -0.51 4.44 4.33 2d3bJ1 PRO 117 HB2 0.03 0.01 0.04 -0.04 2.28 2.32 2d3bJ1 PRO 117 HB3 0.03 0.06 0.12 -0.04 2.02 2.18 2d3bJ1 PRO 117 HG2 0.03 0.03 0.11 -0.04 2.03 2.15 2d3bJ1 PRO 117 HG3 0.03 0.09 0.14 -0.04 2.03 2.25 2d3bJ1 PRO 117 HD2 0.03 0.05 0.18 -0.04 3.68 3.89 2d3bJ1 PRO 117 HD3 0.03 0.11 0.28 -0.04 3.65 4.03 2d3bJ1 GLU 118 H 0.04 0.14 -0.05 -0.55 8.60 8.18 2d3bJ1 GLU 118 HA 0.04 0.11 0.57 -0.75 4.29 4.26 2d3bJ1 GLU 118 HB2 0.04 0.04 0.10 -0.04 2.09 2.23 2d3bJ1 GLU 118 HB3 0.03 -0.02 0.08 -0.04 1.99 2.04 2d3bJ1 GLU 118 HG2 0.05 0.04 -0.27 -0.04 2.34 2.13 2d3bJ1 GLU 118 HG3 0.04 0.08 -0.07 -0.04 2.34 2.34 2d3bJ1 VAL 119 H 0.07 0.27 -0.23 -0.55 8.24 7.79 2d3bJ1 VAL 119 HA 0.11 0.10 0.78 -0.75 4.13 4.36 2d3bJ1 VAL 119 HB 0.09 0.30 0.18 -0.04 2.12 2.65 2d3bJ1 VAL 119 HG13 0.20 -0.01 -0.09 -0.04 0.97 1.02 2d3bJ1 VAL 119 HG23 0.06 -0.03 0.01 -0.04 0.95 0.95 2d3bJ1 ALA 120 H 0.10 0.52 -0.02 -0.55 8.40 8.46 2d3bJ1 ALA 120 HA 0.16 0.02 0.35 -0.75 4.34 4.11 2d3bJ1 ALA 120 HB3 0.09 0.06 0.07 -0.04 1.41 1.59 2d3bJ1 ALA 121 H 0.07 0.32 -0.40 -0.55 8.40 7.84 2d3bJ1 ALA 121 HA 0.04 0.06 0.48 -0.75 4.34 4.17 2d3bJ1 ALA 121 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 2d3bJ1 GLU 122 H 0.06 0.28 -0.26 -0.55 8.60 8.13 2d3bJ1 GLU 122 HA -0.01 -0.04 0.58 -0.75 4.29 4.08 2d3bJ1 GLU 122 HB2 0.08 0.20 0.21 -0.04 2.09 2.54 2d3bJ1 GLU 122 HB3 0.03 -0.14 0.07 -0.04 1.99 1.90 2d3bJ1 GLU 122 HG2 0.03 0.01 0.08 -0.04 2.34 2.42 2d3bJ1 GLU 122 HG3 0.05 0.07 0.11 -0.04 2.34 2.54 2d3bJ1 GLU 123 H 0.08 0.27 -0.58 -0.55 8.60 7.81 2d3bJ1 GLU 123 HA 0.12 0.08 0.34 -0.75 4.29 4.08 2d3bJ1 GLU 123 HB2 0.02 0.10 -0.20 -0.04 2.09 1.97 2d3bJ1 GLU 123 HB3 -0.07 -0.08 0.10 -0.04 1.99 1.90 2d3bJ1 GLU 123 HG2 0.17 -0.00 0.00 -0.04 2.34 2.47 2d3bJ1 GLU 123 HG3 0.09 0.05 0.05 -0.04 2.34 2.50 2d3bJ1 PRO 124 HA -0.05 0.27 0.59 -0.51 4.44 4.74 2d3bJ1 PRO 124 HB2 0.26 0.01 -0.02 -0.04 2.28 2.50 2d3bJ1 PRO 124 HB3 0.31 0.02 0.05 -0.04 2.02 2.35 2d3bJ1 PRO 124 HG2 0.46 -0.13 0.10 -0.04 2.03 2.42 2d3bJ1 PRO 124 HG3 0.56 0.04 0.04 -0.04 2.03 2.62 2d3bJ1 PRO 124 HD2 0.24 0.06 0.15 -0.04 3.68 4.09 2d3bJ1 PRO 124 HD3 0.23 0.26 0.06 -0.04 3.65 4.15 2d3bJ1 TRP 125 H -0.07 0.48 0.39 -0.55 7.97 8.22 2d3bJ1 TRP 125 HA -0.04 0.17 0.77 -0.75 4.62 4.77 2d3bJ1 TRP 125 HB2 -0.16 0.02 0.13 -0.04 3.23 3.18 2d3bJ1 TRP 125 HB3 -0.10 -0.05 -0.15 -0.04 3.23 2.88 2d3bJ1 TRP 125 HD1 -0.02 0.17 -0.63 -0.04 7.22 6.69 2d3bJ1 TRP 125 HE1 -0.00 -0.02 -0.13 -0.04 10.20 10.01 2d3bJ1 TRP 125 HE3 -0.04 -0.05 -0.14 -0.04 7.59 7.31 2d3bJ1 TRP 125 HZ2 -0.00 -0.01 -0.06 -0.04 7.44 7.32 2d3bJ1 TRP 125 HZ3 0.00 -0.03 -0.08 -0.04 7.13 6.98 2d3bJ1 TRP 125 HH2 0.00 -0.02 -0.06 -0.04 7.19 7.08 2d3bJ1 TYR 126 H 0.23 0.71 0.35 -0.55 8.29 9.02 2d3bJ1 TYR 126 HA 0.11 0.41 1.22 -0.75 4.56 5.55 2d3bJ1 TYR 126 HB2 -0.00 -0.04 0.13 -0.04 3.06 3.11 2d3bJ1 TYR 126 HB3 0.01 0.03 0.02 -0.04 2.98 3.00 2d3bJ1 TYR 126 HD2 0.04 0.09 -0.00 -0.04 7.15 7.24 2d3bJ1 TYR 126 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.75 2d3bJ1 GLY 127 H 0.03 0.48 0.14 -0.55 8.43 8.53 2d3bJ1 GLY 127 HA2 -0.03 0.52 0.68 -0.51 4.01 4.67 2d3bJ1 GLY 127 HA3 -0.08 -0.09 0.24 -0.51 4.01 3.58 2d3bJ1 ILE 128 H -0.03 0.43 0.15 -0.55 8.25 8.25 2d3bJ1 ILE 128 HA -0.04 0.33 1.14 -0.75 4.18 4.85 2d3bJ1 ILE 128 HB -0.10 0.18 0.03 -0.04 1.89 1.95 2d3bJ1 ILE 128 HG12 -0.16 -0.06 -0.03 -0.04 1.49 1.20 2d3bJ1 ILE 128 HG13 -0.15 -0.11 -0.08 -0.04 1.21 0.83 2d3bJ1 ILE 128 HG23 -0.05 0.00 -0.16 -0.04 0.93 0.68 2d3bJ1 ILE 128 HD13 -0.24 0.02 -0.21 -0.04 0.88 0.41 2d3bJ1 GLU 129 H -0.07 0.78 0.12 -0.55 8.60 8.88 2d3bJ1 GLU 129 HA -0.15 0.14 0.92 -0.75 4.29 4.46 2d3bJ1 GLU 129 HB2 -0.15 -0.05 0.12 -0.04 2.09 1.97 2d3bJ1 GLU 129 HB3 -0.08 -0.00 -0.11 -0.04 1.99 1.76 2d3bJ1 GLU 129 HG2 0.00 -0.04 -0.25 -0.04 2.34 2.00 2d3bJ1 GLU 129 HG3 0.03 0.13 -0.08 -0.04 2.34 2.38 2d3bJ1 GLN 130 H -0.49 0.50 0.32 -0.55 8.47 8.25 2d3bJ1 GLN 130 HA -0.28 0.11 0.63 -0.75 4.36 4.07 2d3bJ1 GLN 130 HB2 -0.61 -0.05 0.07 -0.04 2.15 1.52 2d3bJ1 GLN 130 HB3 -1.61 -0.08 0.20 -0.04 2.02 0.49 2d3bJ1 GLN 130 HG2 -0.25 -0.10 -0.06 -0.04 2.40 1.95 2d3bJ1 GLN 130 HG3 -0.05 0.05 -0.29 -0.04 2.39 2.07 2d3bJ1 GLN 130 HE21 -0.08 0.29 0.22 -0.04 6.97 7.36 2d3bJ1 GLN 130 HE22 0.07 0.52 0.16 -0.04 7.69 8.40 2d3bJ1 GLU 131 H -0.13 0.44 0.39 -0.55 8.60 8.74 2d3bJ1 GLU 131 HA -0.08 0.28 1.12 -0.75 4.29 4.86 2d3bJ1 GLU 131 HB2 -0.12 0.09 0.26 -0.04 2.09 2.29 2d3bJ1 GLU 131 HB3 -0.10 -0.03 0.14 -0.04 1.99 1.97 2d3bJ1 GLU 131 HG2 -0.11 -0.03 0.01 -0.04 2.34 2.17 2d3bJ1 GLU 131 HG3 -0.16 -0.02 -0.13 -0.04 2.34 1.99 2d3bJ1 TYR 132 H -0.29 0.46 0.38 -0.55 8.29 8.29 2d3bJ1 TYR 132 HA -0.07 0.16 0.50 -0.75 4.56 4.40 2d3bJ1 TYR 132 HB2 -0.31 -0.02 0.05 -0.04 3.06 2.74 2d3bJ1 TYR 132 HB3 0.02 0.11 -0.09 -0.04 2.98 2.98 2d3bJ1 TYR 132 HD2 -0.05 0.05 -0.44 -0.04 7.15 6.67 2d3bJ1 TYR 132 HE2 0.09 -0.03 -0.28 -0.04 6.85 6.60 2d3bJ1 THR 133 H -0.06 0.46 0.30 -0.55 8.28 8.43 2d3bJ1 THR 133 HA -0.13 0.24 1.13 -0.75 4.39 4.88 2d3bJ1 THR 133 HB -0.19 -0.07 0.00 -0.04 4.32 4.02 2d3bJ1 THR 133 HG23 -0.31 0.03 -0.13 -0.04 1.22 0.77 2d3bJ1 LEU 134 H -0.05 0.61 0.34 -0.55 8.37 8.72 2d3bJ1 LEU 134 HA -0.05 0.20 0.80 -0.75 4.35 4.55 2d3bJ1 LEU 134 HB2 0.07 0.06 0.21 -0.04 1.64 1.94 2d3bJ1 LEU 134 HB3 0.00 -0.04 -0.00 -0.04 1.64 1.56 2d3bJ1 LEU 134 HG 0.21 0.03 -0.07 -0.04 1.64 1.77 2d3bJ1 LEU 134 HD13 0.06 -0.00 -0.03 -0.04 0.93 0.91 2d3bJ1 LEU 134 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.77 2d3bJ1 LEU 135 H -0.10 0.87 0.37 -0.55 8.37 8.96 2d3bJ1 LEU 135 HA -0.22 0.11 0.83 -0.75 4.35 4.32 2d3bJ1 LEU 135 HB2 -0.11 -0.09 -0.20 -0.04 1.64 1.20 2d3bJ1 LEU 135 HB3 -0.13 0.01 -0.37 -0.04 1.64 1.10 2d3bJ1 LEU 135 HG -0.19 -0.00 -0.50 -0.04 1.64 0.91 2d3bJ1 LEU 135 HD13 -0.13 0.01 -0.24 -0.04 0.93 0.53 2d3bJ1 LEU 135 HD23 -0.34 0.05 -0.38 -0.04 0.89 0.18 2d3bJ1 GLN 136 H -0.09 0.79 0.14 -0.55 8.47 8.76 2d3bJ1 GLN 136 HA -0.04 0.07 0.64 -0.75 4.36 4.28 2d3bJ1 GLN 136 HB2 0.01 -0.08 0.12 -0.04 2.15 2.16 2d3bJ1 GLN 136 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 2d3bJ1 GLN 136 HG2 -0.02 -0.02 0.06 -0.04 2.40 2.38 2d3bJ1 GLN 136 HG3 -0.05 0.01 -0.03 -0.04 2.39 2.28 2d3bJ1 GLN 136 HE21 0.03 -0.02 0.00 -0.04 6.97 6.94 2d3bJ1 GLN 136 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 2d3bJ1 LYS 137 H -0.03 0.26 0.24 -0.55 8.42 8.33 2d3bJ1 LYS 137 HA -0.04 0.02 0.38 -0.75 4.32 3.92 2d3bJ1 LYS 137 HB2 -0.04 0.12 -0.01 -0.04 1.87 1.90 2d3bJ1 LYS 137 HB3 -0.03 0.02 0.13 -0.04 1.79 1.87 2d3bJ1 LYS 137 HG2 -0.03 -0.03 -0.08 -0.04 1.46 1.28 2d3bJ1 LYS 137 HG3 -0.04 0.01 -0.06 -0.04 1.46 1.34 2d3bJ1 LYS 137 HD2 -0.03 0.08 -0.01 -0.04 1.69 1.70 2d3bJ1 LYS 137 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.52 2d3bJ1 LYS 137 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.92 2d3bJ1 LYS 137 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2d3bJ1 ASP 138 H -0.03 0.17 0.10 -0.55 8.40 8.09 2d3bJ1 ASP 138 HA -0.03 0.03 0.37 -0.75 4.63 4.25 2d3bJ1 ASP 138 HB2 -0.02 0.29 0.18 -0.04 2.71 3.12 2d3bJ1 ASP 138 HB3 -0.03 -0.00 -0.00 -0.04 2.70 2.63 2d3bJ1 THR 139 H -0.02 0.42 -0.23 -0.55 8.28 7.90 2d3bJ1 THR 139 HA -0.04 0.12 0.57 -0.75 4.39 4.28 2d3bJ1 THR 139 HB -0.06 -0.01 0.06 -0.04 4.32 4.27 2d3bJ1 THR 139 HG23 -0.04 0.02 0.02 -0.04 1.22 1.18 2d3bJ1 ASN 140 H -0.01 0.24 -0.31 -0.55 8.53 7.90 2d3bJ1 ASN 140 HA -0.03 0.08 0.18 -0.75 4.76 4.24 2d3bJ1 ASN 140 HB2 0.01 0.11 -0.41 -0.04 2.88 2.54 2d3bJ1 ASN 140 HB3 0.01 0.01 0.17 -0.04 2.79 2.94 2d3bJ1 ASN 140 HD21 -0.04 -0.04 -0.05 -0.04 7.03 6.86 2d3bJ1 ASN 140 HD22 -0.03 0.03 -0.02 -0.04 7.74 7.68 2d3bJ1 TRP 141 H 0.13 0.01 -0.25 -0.55 7.97 7.32 2d3bJ1 TRP 141 HA -0.30 0.21 0.65 -0.75 4.62 4.43 2d3bJ1 TRP 141 HB2 -0.14 -0.02 -0.10 -0.04 3.23 2.93 2d3bJ1 TRP 141 HB3 -0.16 -0.02 -0.09 -0.04 3.23 2.92 2d3bJ1 TRP 141 HD1 -0.04 0.04 -0.41 -0.04 7.22 6.77 2d3bJ1 TRP 141 HE1 -0.01 0.53 0.14 -0.04 10.20 10.82 2d3bJ1 TRP 141 HE3 -0.18 0.08 -0.01 -0.04 7.59 7.44 2d3bJ1 TRP 141 HZ2 -0.67 0.05 -0.01 -0.04 7.44 6.77 2d3bJ1 TRP 141 HZ3 -0.08 0.01 0.03 -0.04 7.13 7.05 2d3bJ1 TRP 141 HH2 -0.02 -0.03 0.00 -0.04 7.19 7.10 2d3bJ1 PRO 142 HA -0.62 0.17 0.45 -0.51 4.44 3.93 2d3bJ1 PRO 142 HB2 -3.23 -0.01 -0.00 -0.04 2.28 -1.00 2d3bJ1 PRO 142 HB3 -1.42 0.11 0.10 -0.04 2.02 0.77 2d3bJ1 PRO 142 HG2 -3.79 0.05 0.05 -0.04 2.03 -1.70 2d3bJ1 PRO 142 HG3 -1.47 0.04 0.02 -0.04 2.03 0.58 2d3bJ1 PRO 142 HD2 -2.78 0.10 0.16 -0.04 3.68 1.12 2d3bJ1 PRO 142 HD3 -1.25 0.19 0.21 -0.04 3.65 2.77 2d3bJ1 LEU 143 H -0.29 0.74 0.30 -0.55 8.37 8.58 2d3bJ1 LEU 143 HA -0.12 -0.02 0.41 -0.75 4.35 3.86 2d3bJ1 LEU 143 HB2 -0.06 0.13 -0.04 -0.04 1.64 1.63 2d3bJ1 LEU 143 HB3 0.05 -0.04 -0.06 -0.04 1.64 1.55 2d3bJ1 LEU 143 HG -0.03 0.02 -0.19 -0.04 1.64 1.40 2d3bJ1 LEU 143 HD13 0.08 -0.02 -0.16 -0.04 0.93 0.79 2d3bJ1 LEU 143 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 2d3bJ1 GLY 144 H -0.14 0.11 0.13 -0.55 8.43 7.98 2d3bJ1 GLY 144 HA2 -0.46 -0.05 0.30 -0.51 4.01 3.29 2d3bJ1 GLY 144 HA3 -1.58 0.05 0.44 -0.51 4.01 2.41 2d3bJ1 TRP 145 H 0.06 0.39 -0.60 -0.55 7.97 7.27 2d3bJ1 TRP 145 HA -0.23 0.10 0.65 -0.75 4.62 4.37 2d3bJ1 TRP 145 HB2 -0.41 0.12 -0.03 -0.04 3.23 2.87 2d3bJ1 TRP 145 HB3 -0.24 0.15 -0.03 -0.04 3.23 3.06 2d3bJ1 TRP 145 HD1 -0.50 -0.04 -0.44 -0.04 7.22 6.20 2d3bJ1 TRP 145 HE1 -0.48 0.32 -0.02 -0.04 10.20 9.98 2d3bJ1 TRP 145 HE3 -1.06 0.13 0.10 -0.04 7.59 6.71 2d3bJ1 TRP 145 HZ2 -1.04 -0.02 -0.00 -0.04 7.44 6.33 2d3bJ1 TRP 145 HZ3 -0.73 -0.03 0.00 -0.04 7.13 6.33 2d3bJ1 TRP 145 HH2 -1.99 -0.03 -0.04 -0.04 7.19 5.09 2d3bJ1 PRO 146 HA 0.08 0.03 0.53 -0.51 4.44 4.57 2d3bJ1 PRO 146 HB2 0.04 0.07 -0.17 -0.04 2.28 2.18 2d3bJ1 PRO 146 HB3 0.04 -0.01 -0.02 -0.04 2.02 1.99 2d3bJ1 PRO 146 HG2 0.08 -0.06 -0.34 -0.04 2.03 1.67 2d3bJ1 PRO 146 HG3 0.04 0.05 -0.12 -0.04 2.03 1.96 2d3bJ1 PRO 146 HD2 -0.01 0.09 -0.19 -0.04 3.68 3.53 2d3bJ1 PRO 146 HD3 -0.03 0.17 0.00 -0.04 3.65 3.75 2d3bJ1 ILE 147 H 0.01 0.06 0.07 -0.55 8.25 7.85 2d3bJ1 ILE 147 HA -0.21 0.07 0.20 -0.75 4.18 3.48 2d3bJ1 ILE 147 HB -0.11 -0.00 0.04 -0.04 1.89 1.77 2d3bJ1 ILE 147 HG12 -0.03 0.00 0.02 -0.04 1.49 1.45 2d3bJ1 ILE 147 HG13 0.02 0.00 0.09 -0.04 1.21 1.28 2d3bJ1 ILE 147 HG23 -0.22 -0.00 -0.00 -0.04 0.93 0.66 2d3bJ1 ILE 147 HD13 -0.03 -0.01 0.04 -0.04 0.88 0.84 2d3bJ1 GLY 148 H -0.98 0.11 0.17 -0.55 8.43 7.19 2d3bJ1 GLY 148 HA2 -0.64 0.00 0.35 -0.51 4.01 3.21 2d3bJ1 GLY 148 HA3 -0.30 -0.01 0.48 -0.51 4.01 3.67 2d3bJ1 GLY 149 H -0.08 0.39 0.05 -0.55 8.43 8.24 2d3bJ1 GLY 149 HA2 0.02 -0.01 0.38 -0.51 4.01 3.90 2d3bJ1 GLY 149 HA3 0.04 0.03 0.18 -0.51 4.01 3.75 2d3bJ1 PHE 150 H 0.29 0.16 0.17 -0.55 8.34 8.41 2d3bJ1 PHE 150 HA -0.29 0.23 0.97 -0.75 4.62 4.77 2d3bJ1 PHE 150 HB2 0.10 -0.04 0.04 -0.04 3.15 3.20 2d3bJ1 PHE 150 HB3 -0.05 0.13 0.09 -0.04 3.06 3.19 2d3bJ1 PHE 150 HD2 0.08 0.01 -0.04 -0.04 7.28 7.29 2d3bJ1 PHE 150 HE2 0.37 0.01 -0.08 -0.04 7.38 7.65 2d3bJ1 PHE 150 HZ 0.38 -0.02 -0.07 -0.04 7.32 7.57 2d3bJ1 PRO 151 HA -0.05 0.07 0.75 -0.51 4.44 4.70 2d3bJ1 PRO 151 HB2 -0.03 0.04 0.13 -0.04 2.28 2.38 2d3bJ1 PRO 151 HB3 -0.29 0.06 0.14 -0.04 2.02 1.89 2d3bJ1 PRO 151 HG2 -0.79 0.12 0.02 -0.04 2.03 1.33 2d3bJ1 PRO 151 HG3 -1.48 0.05 0.03 -0.04 2.03 0.58 2d3bJ1 PRO 151 HD2 -1.81 0.07 0.22 -0.04 3.68 2.12 2d3bJ1 PRO 151 HD3 -1.92 0.13 0.17 -0.04 3.65 1.99 2d3bJ1 GLY 152 H 0.13 0.04 0.14 -0.55 8.43 8.20 2d3bJ1 GLY 152 HA2 0.10 0.01 0.44 -0.51 4.01 4.06 2d3bJ1 GLY 152 HA3 0.13 -0.01 0.34 -0.51 4.01 3.96 2d3bJ1 PRO 153 HA -0.06 0.10 0.45 -0.51 4.44 4.43 2d3bJ1 PRO 153 HB2 -0.07 0.10 0.04 -0.04 2.28 2.31 2d3bJ1 PRO 153 HB3 -0.19 -0.00 0.17 -0.04 2.02 1.96 2d3bJ1 PRO 153 HG2 -0.04 -0.01 0.10 -0.04 2.03 2.04 2d3bJ1 PRO 153 HG3 -0.05 0.03 0.12 -0.04 2.03 2.09 2d3bJ1 PRO 153 HD2 0.02 0.07 0.19 -0.04 3.68 3.91 2d3bJ1 PRO 153 HD3 0.04 0.06 0.25 -0.04 3.65 3.96 2d3bJ1 GLN 154 H -0.14 0.11 0.23 -0.55 8.47 8.12 2d3bJ1 GLN 154 HA 0.50 0.07 0.46 -0.75 4.36 4.64 2d3bJ1 GLN 154 HB2 -0.03 0.00 0.17 -0.04 2.15 2.25 2d3bJ1 GLN 154 HB3 0.11 -0.04 -0.01 -0.04 2.02 2.04 2d3bJ1 GLN 154 HG2 0.36 0.21 0.10 -0.04 2.40 3.03 2d3bJ1 GLN 154 HG3 0.50 0.07 0.18 -0.04 2.39 3.11 2d3bJ1 GLN 154 HE21 0.10 -0.06 -0.05 -0.04 6.97 6.91 2d3bJ1 GLN 154 HE22 0.07 0.02 -0.03 -0.04 7.69 7.71 2d3bJ1 GLY 155 H 0.17 0.06 0.19 -0.55 8.43 8.30 2d3bJ1 GLY 155 HA2 -0.00 -0.03 0.42 -0.51 4.01 3.89 2d3bJ1 GLY 155 HA3 -0.04 0.23 0.70 -0.51 4.01 4.39 2d3bJ1 PRO 156 HA -0.13 0.15 0.66 -0.51 4.44 4.61 2d3bJ1 PRO 156 HB2 -0.33 0.00 0.03 -0.04 2.28 1.94 2d3bJ1 PRO 156 HB3 -0.20 -0.01 0.09 -0.04 2.02 1.85 2d3bJ1 PRO 156 HG2 -1.22 0.07 -0.01 -0.04 2.03 0.82 2d3bJ1 PRO 156 HG3 -0.35 0.01 0.01 -0.04 2.03 1.67 2d3bJ1 PRO 156 HD2 -0.44 0.17 0.06 -0.04 3.68 3.44 2d3bJ1 PRO 156 HD3 -0.19 0.15 -0.01 -0.04 3.65 3.56 2d3bJ1 TYR 157 H -0.08 -0.07 -0.26 -0.55 8.29 7.33 2d3bJ1 TYR 157 HA -0.09 0.11 0.21 -0.75 4.56 4.04 2d3bJ1 TYR 157 HB2 0.03 0.23 0.10 -0.04 3.06 3.38 2d3bJ1 TYR 157 HB3 -0.07 -0.00 -0.11 -0.04 2.98 2.75 2d3bJ1 TYR 157 HD2 0.02 0.06 0.12 -0.04 7.15 7.31 2d3bJ1 TYR 157 HE2 0.13 0.16 -0.16 -0.04 6.85 6.94 2d3bJ1 TYR 158 H 0.20 -0.03 -0.07 -0.55 8.29 7.83 2d3bJ1 TYR 158 HA -0.09 0.15 -0.02 -0.75 4.56 3.84 2d3bJ1 TYR 158 HB2 -0.00 -0.10 -0.04 -0.04 3.06 2.88 2d3bJ1 TYR 158 HB3 -0.02 0.02 0.02 -0.04 2.98 2.97 2d3bJ1 TYR 158 HD2 -0.02 -0.06 -0.12 -0.04 7.15 6.91 2d3bJ1 TYR 158 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.71 2d3bJ1 CYS 159 H -0.47 0.32 0.18 -0.55 8.50 7.97 2d3bJ1 CYS 159 HA -0.27 -0.16 0.43 -0.75 4.58 3.83 2d3bJ1 CYS 159 HB2 -0.22 0.15 -0.08 -0.04 2.97 2.78 2d3bJ1 CYS 159 HB3 -0.15 -0.05 0.23 -0.04 2.97 2.96 2d3bJ1 GLY 160 H -0.15 0.41 -0.30 -0.55 8.43 7.85 2d3bJ1 GLY 160 HA2 -0.04 0.06 0.35 -0.51 4.01 3.87 2d3bJ1 GLY 160 HA3 -0.07 0.18 0.23 -0.51 4.01 3.84 2d3bJ1 ILE 161 H -0.03 0.26 0.20 -0.55 8.25 8.12 2d3bJ1 ILE 161 HA 0.01 0.11 0.63 -0.75 4.18 4.17 2d3bJ1 ILE 161 HB 0.01 -0.08 0.06 -0.04 1.89 1.85 2d3bJ1 ILE 161 HG12 -0.00 0.06 0.01 -0.04 1.49 1.52 2d3bJ1 ILE 161 HG13 -0.01 -0.02 0.02 -0.04 1.21 1.16 2d3bJ1 ILE 161 HG23 0.02 0.03 -0.17 -0.04 0.93 0.77 2d3bJ1 ILE 161 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 2d3bJ1 GLY 162 H 0.00 0.14 0.09 -0.55 8.43 8.12 2d3bJ1 GLY 162 HA2 0.00 0.02 0.36 -0.51 4.01 3.89 2d3bJ1 GLY 162 HA3 -0.02 0.24 0.89 -0.51 4.01 4.61 2d3bJ1 ALA 163 H 0.02 0.18 0.17 -0.55 8.40 8.22 2d3bJ1 ALA 163 HA 0.03 0.11 0.42 -0.75 4.34 4.15 2d3bJ1 ALA 163 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 2d3bJ1 GLU 164 H 0.01 0.04 -0.25 -0.55 8.60 7.86 2d3bJ1 GLU 164 HA 0.19 0.20 0.60 -0.75 4.29 4.53 2d3bJ1 GLU 164 HB2 0.07 0.06 -0.02 -0.04 2.09 2.16 2d3bJ1 GLU 164 HB3 0.11 0.03 0.08 -0.04 1.99 2.17 2d3bJ1 GLU 164 HG2 0.04 0.03 0.01 -0.04 2.34 2.39 2d3bJ1 GLU 164 HG3 0.04 -0.13 0.03 -0.04 2.34 2.25 2d3bJ1 LYS 165 H -0.14 0.26 -0.43 -0.55 8.42 7.55 2d3bJ1 LYS 165 HA 0.03 0.25 0.80 -0.75 4.32 4.65 2d3bJ1 LYS 165 HB2 -0.09 -0.02 -0.28 -0.04 1.87 1.44 2d3bJ1 LYS 165 HB3 -0.10 0.08 -0.11 -0.04 1.79 1.62 2d3bJ1 LYS 165 HG2 -0.09 0.01 -0.25 -0.04 1.46 1.09 2d3bJ1 LYS 165 HG3 -0.06 -0.18 -0.16 -0.04 1.46 1.02 2d3bJ1 LYS 165 HD2 -0.06 0.09 0.06 -0.04 1.69 1.74 2d3bJ1 LYS 165 HD3 -0.12 0.10 0.01 -0.04 1.68 1.63 2d3bJ1 LYS 165 HE2 -0.06 -0.01 0.03 -0.04 2.99 2.91 2d3bJ1 LYS 165 HE3 -0.05 -0.08 -0.01 -0.04 2.99 2.81 2d3bJ1 SER 166 H -0.47 0.25 -0.17 -0.55 8.46 7.52 2d3bJ1 SER 166 HA -0.24 0.24 0.88 -0.75 4.49 4.62 2d3bJ1 SER 166 HB2 -0.06 0.03 -0.44 -0.04 3.95 3.44 2d3bJ1 SER 166 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.87 2d3bJ1 PHE 167 H -0.01 0.24 0.06 -0.55 8.34 8.07 2d3bJ1 PHE 167 HA 0.17 0.05 0.49 -0.75 4.62 4.58 2d3bJ1 PHE 167 HB2 0.16 0.04 0.04 -0.04 3.15 3.35 2d3bJ1 PHE 167 HB3 0.12 -0.04 -0.20 -0.04 3.06 2.91 2d3bJ1 PHE 167 HD2 0.07 -0.07 -0.13 -0.04 7.28 7.11 2d3bJ1 PHE 167 HE2 0.01 0.05 -0.08 -0.04 7.38 7.32 2d3bJ1 PHE 167 HZ 0.09 0.12 -0.08 -0.04 7.32 7.41 2d3bJ1 GLY 168 H 0.22 0.18 0.23 -0.55 8.43 8.51 2d3bJ1 GLY 168 HA2 0.05 0.01 0.30 -0.51 4.01 3.85 2d3bJ1 GLY 168 HA3 0.07 0.19 0.32 -0.51 4.01 4.08 2d3bJ1 ARG 169 H 0.07 0.21 -0.04 -0.55 8.46 8.15 2d3bJ1 ARG 169 HA -0.69 0.10 0.36 -0.75 4.34 3.35 2d3bJ1 ARG 169 HB2 0.13 0.10 0.02 -0.04 1.90 2.10 2d3bJ1 ARG 169 HB3 0.00 -0.01 0.02 -0.04 1.80 1.77 2d3bJ1 ARG 169 HG2 -0.07 -0.06 -0.08 -0.04 1.67 1.42 2d3bJ1 ARG 169 HG3 -0.00 0.04 0.00 -0.04 1.67 1.66 2d3bJ1 ARG 169 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.16 2d3bJ1 ARG 169 HD3 0.06 0.03 -0.03 -0.04 3.22 3.23 2d3bJ1 ASP 170 H -0.06 0.07 -0.23 -0.55 8.40 7.63 2d3bJ1 ASP 170 HA -0.05 0.06 0.32 -0.75 4.63 4.21 2d3bJ1 ASP 170 HB2 -0.04 -0.10 0.01 -0.04 2.71 2.54 2d3bJ1 ASP 170 HB3 -0.04 0.12 -0.14 -0.04 2.70 2.60 2d3bJ1 ILE 171 H -0.14 0.18 -0.33 -0.55 8.25 7.42 2d3bJ1 ILE 171 HA -0.07 0.07 0.34 -0.75 4.18 3.76 2d3bJ1 ILE 171 HB -0.18 0.16 0.11 -0.04 1.89 1.94 2d3bJ1 ILE 171 HG12 -0.06 0.06 -0.09 -0.04 1.49 1.35 2d3bJ1 ILE 171 HG13 -0.06 -0.13 -0.04 -0.04 1.21 0.93 2d3bJ1 ILE 171 HG23 -0.11 0.00 -0.16 -0.04 0.93 0.63 2d3bJ1 ILE 171 HD13 -0.05 0.01 -0.03 -0.04 0.88 0.77 2d3bJ1 VAL 172 H -0.41 0.31 -0.12 -0.55 8.24 7.47 2d3bJ1 VAL 172 HA -0.14 0.03 0.23 -0.75 4.13 3.50 2d3bJ1 VAL 172 HB -0.76 0.02 0.17 -0.04 2.12 1.51 2d3bJ1 VAL 172 HG13 -0.14 -0.00 -0.14 -0.04 0.97 0.64 2d3bJ1 VAL 172 HG23 -1.29 0.03 -0.04 -0.04 0.95 -0.39 2d3bJ1 ASP 173 H -0.16 0.75 -0.00 -0.55 8.40 8.44 2d3bJ1 ASP 173 HA 0.07 -0.01 0.37 -0.75 4.63 4.31 2d3bJ1 ASP 173 HB2 -0.05 0.11 0.02 -0.04 2.71 2.75 2d3bJ1 ASP 173 HB3 -0.02 0.00 -0.06 -0.04 2.70 2.58 2d3bJ1 ALA 174 H -0.04 0.52 -0.19 -0.55 8.40 8.14 2d3bJ1 ALA 174 HA -0.04 -0.02 0.48 -0.75 4.34 4.01 2d3bJ1 ALA 174 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 2d3bJ1 HIS 175 H 0.05 0.64 -0.07 -0.55 8.41 8.49 2d3bJ1 HIS 175 HA -0.11 -0.01 0.39 -0.75 4.63 4.15 2d3bJ1 HIS 175 HB2 -0.12 0.02 0.05 -0.04 3.26 3.16 2d3bJ1 HIS 175 HB3 -0.12 0.17 0.14 -0.04 3.20 3.35 2d3bJ1 HIS 175 HD2 -0.16 -0.03 -0.33 -0.04 6.97 6.41 2d3bJ1 HIS 175 HE1 -2.07 -0.03 -0.12 -0.04 7.75 5.49 2d3bJ1 TYR 176 H 0.11 0.53 -0.14 -0.55 8.29 8.24 2d3bJ1 TYR 176 HA -0.18 -0.03 0.30 -0.75 4.56 3.90 2d3bJ1 TYR 176 HB2 -0.02 0.06 0.10 -0.04 3.06 3.16 2d3bJ1 TYR 176 HB3 -0.05 0.10 0.12 -0.04 2.98 3.11 2d3bJ1 TYR 176 HD2 -0.04 -0.03 -0.02 -0.04 7.15 7.03 2d3bJ1 TYR 176 HE2 0.01 0.04 -0.10 -0.04 6.85 6.74 2d3bJ1 LYS 177 H -0.01 0.44 -0.12 -0.55 8.42 8.18 2d3bJ1 LYS 177 HA -0.10 -0.01 0.35 -0.75 4.32 3.81 2d3bJ1 LYS 177 HB2 -0.08 0.09 0.16 -0.04 1.87 2.00 2d3bJ1 LYS 177 HB3 -0.08 -0.02 0.02 -0.04 1.79 1.67 2d3bJ1 LYS 177 HG2 -0.15 -0.03 0.02 -0.04 1.46 1.25 2d3bJ1 LYS 177 HG3 -0.11 0.08 0.06 -0.04 1.46 1.45 2d3bJ1 LYS 177 HD2 -0.07 0.01 -0.00 -0.04 1.69 1.59 2d3bJ1 LYS 177 HD3 -0.07 -0.01 -0.00 -0.04 1.68 1.56 2d3bJ1 LYS 177 HE2 -0.10 -0.01 -0.01 -0.04 2.99 2.82 2d3bJ1 LYS 177 HE3 -0.08 -0.00 -0.02 -0.04 2.99 2.84 2d3bJ1 ALA 178 H -0.12 0.64 -0.07 -0.55 8.40 8.31 2d3bJ1 ALA 178 HA -0.20 -0.02 0.38 -0.75 4.34 3.74 2d3bJ1 ALA 178 HB3 -0.25 0.02 0.12 -0.04 1.41 1.26 2d3bJ1 CYS 179 H -0.28 0.75 -0.08 -0.55 8.50 8.33 2d3bJ1 CYS 179 HA -0.19 -0.05 0.37 -0.75 4.58 3.95 2d3bJ1 CYS 179 HB2 -0.30 0.18 0.16 -0.04 2.97 2.97 2d3bJ1 CYS 179 HB3 -0.22 -0.06 -0.04 -0.04 2.97 2.61 2d3bJ1 LEU 180 H -0.03 0.51 0.04 -0.55 8.37 8.35 2d3bJ1 LEU 180 HA -0.00 0.08 0.56 -0.75 4.35 4.23 2d3bJ1 LEU 180 HB2 -0.03 0.10 0.20 -0.04 1.64 1.87 2d3bJ1 LEU 180 HB3 -0.03 -0.05 0.00 -0.04 1.64 1.52 2d3bJ1 LEU 180 HG 0.09 0.01 0.11 -0.04 1.64 1.81 2d3bJ1 LEU 180 HD13 -0.18 -0.03 -0.05 -0.04 0.93 0.64 2d3bJ1 LEU 180 HD23 0.02 0.02 0.09 -0.04 0.89 0.98 2d3bJ1 TYR 181 H 0.08 0.69 -0.06 -0.55 8.29 8.45 2d3bJ1 TYR 181 HA -0.05 -0.02 0.46 -0.75 4.56 4.19 2d3bJ1 TYR 181 HB2 -0.08 -0.08 0.09 -0.04 3.06 2.95 2d3bJ1 TYR 181 HB3 -0.10 0.18 0.20 -0.04 2.98 3.22 2d3bJ1 TYR 181 HD2 -0.06 0.03 -0.21 -0.04 7.15 6.87 2d3bJ1 TYR 181 HE2 -0.03 -0.03 -0.28 -0.04 6.85 6.46 2d3bJ1 ALA 182 H 0.12 0.66 0.05 -0.55 8.40 8.68 2d3bJ1 ALA 182 HA 0.12 0.05 0.49 -0.75 4.34 4.25 2d3bJ1 ALA 182 HB3 0.02 -0.03 0.15 -0.04 1.41 1.52 2d3bJ1 GLY 183 H 0.02 0.33 -0.49 -0.55 8.43 7.73 2d3bJ1 GLY 183 HA2 0.02 0.07 0.30 -0.51 4.01 3.89 2d3bJ1 GLY 183 HA3 0.09 0.08 0.85 -0.51 4.01 4.52 2d3bJ1 ILE 184 H 0.01 0.38 0.03 -0.55 8.25 8.12 2d3bJ1 ILE 184 HA 0.07 0.02 0.54 -0.75 4.18 4.06 2d3bJ1 ILE 184 HB -0.12 -0.05 -0.05 -0.04 1.89 1.63 2d3bJ1 ILE 184 HG12 -0.20 0.06 0.01 -0.04 1.49 1.32 2d3bJ1 ILE 184 HG13 -0.26 -0.05 -0.03 -0.04 1.21 0.84 2d3bJ1 ILE 184 HG23 -0.10 -0.02 -0.23 -0.04 0.93 0.53 2d3bJ1 ILE 184 HD13 -0.69 0.02 -0.08 -0.04 0.88 0.08 2d3bJ1 ASN 185 H 0.03 0.13 0.06 -0.55 8.53 8.20 2d3bJ1 ASN 185 HA -0.00 0.17 0.62 -0.75 4.76 4.79 2d3bJ1 ASN 185 HB2 -0.02 0.04 0.05 -0.04 2.88 2.90 2d3bJ1 ASN 185 HB3 -0.04 0.01 0.08 -0.04 2.79 2.80 2d3bJ1 ASN 185 HD21 -0.12 -0.06 -0.28 -0.04 7.03 6.53 2d3bJ1 ASN 185 HD22 -0.13 0.20 -0.48 -0.04 7.74 7.29 2d3bJ1 ILE 186 H 0.01 0.45 0.10 -0.55 8.25 8.25 2d3bJ1 ILE 186 HA 0.02 0.10 0.88 -0.75 4.18 4.42 2d3bJ1 ILE 186 HB -0.08 -0.02 -0.08 -0.04 1.89 1.67 2d3bJ1 ILE 186 HG12 -0.20 -0.07 -0.06 -0.04 1.49 1.12 2d3bJ1 ILE 186 HG13 0.02 0.13 0.08 -0.04 1.21 1.41 2d3bJ1 ILE 186 HG23 0.16 0.05 0.03 -0.04 0.93 1.12 2d3bJ1 ILE 186 HD13 -0.29 -0.00 -0.06 -0.04 0.88 0.48 2d3bJ1 SER 187 H 0.02 0.79 0.44 -0.55 8.46 9.16 2d3bJ1 SER 187 HA 0.05 0.24 0.83 -0.75 4.49 4.85 2d3bJ1 SER 187 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 2d3bJ1 SER 187 HB3 -0.01 -0.11 -0.01 -0.04 3.93 3.76 2d3bJ1 GLY 188 H -0.05 0.22 0.24 -0.55 8.43 8.29 2d3bJ1 GLY 188 HA2 -0.03 0.07 0.40 -0.51 4.01 3.94 2d3bJ1 GLY 188 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 2d3bJ1 ILE 189 H -0.04 0.26 0.20 -0.55 8.25 8.12 2d3bJ1 ILE 189 HA 0.04 0.21 0.71 -0.75 4.18 4.38 2d3bJ1 ILE 189 HB 0.09 0.05 0.17 -0.04 1.89 2.16 2d3bJ1 ILE 189 HG12 -0.00 -0.05 -0.01 -0.04 1.49 1.39 2d3bJ1 ILE 189 HG13 0.10 0.02 -0.28 -0.04 1.21 1.01 2d3bJ1 ILE 189 HG23 -0.45 -0.01 -0.13 -0.04 0.93 0.30 2d3bJ1 ILE 189 HD13 0.17 -0.00 -0.11 -0.04 0.88 0.90 2d3bJ1 ASN 190 H 0.19 0.47 0.23 -0.55 8.53 8.87 2d3bJ1 ASN 190 HA 0.09 0.00 0.31 -0.75 4.76 4.41 2d3bJ1 ASN 190 HB2 -0.17 0.03 0.11 -0.04 2.88 2.81 2d3bJ1 ASN 190 HB3 -0.01 0.21 0.13 -0.04 2.79 3.08 2d3bJ1 ASN 190 HD21 -0.01 -0.04 -0.23 -0.04 7.03 6.71 2d3bJ1 ASN 190 HD22 -0.22 0.29 -0.43 -0.04 7.74 7.33 2d3bJ1 GLY 191 H -0.07 0.13 0.17 -0.55 8.43 8.12 2d3bJ1 GLY 191 HA2 -1.23 0.10 0.75 -0.51 4.01 3.11 2d3bJ1 GLY 191 HA3 -0.72 0.07 0.45 -0.51 4.01 3.29 2d3bJ1 GLU 192 H -0.63 0.72 0.34 -0.55 8.60 8.49 2d3bJ1 GLU 192 HA -0.06 0.17 0.79 -0.75 4.29 4.42 2d3bJ1 GLU 192 HB2 -0.22 0.06 -0.41 -0.04 2.09 1.47 2d3bJ1 GLU 192 HB3 -0.08 -0.13 0.03 -0.04 1.99 1.77 2d3bJ1 GLU 192 HG2 -0.07 0.03 -0.27 -0.04 2.34 1.99 2d3bJ1 GLU 192 HG3 -0.08 0.07 -0.11 -0.04 2.34 2.19 2d3bJ1 VAL 193 H 0.08 0.17 0.11 -0.55 8.24 8.05 2d3bJ1 VAL 193 HA 0.20 -0.05 0.24 -0.75 4.13 3.77 2d3bJ1 VAL 193 HB 0.09 0.04 0.15 -0.04 2.12 2.36 2d3bJ1 VAL 193 HG13 0.12 -0.01 -0.09 -0.04 0.97 0.95 2d3bJ1 VAL 193 HG23 0.08 0.01 0.05 -0.04 0.95 1.05 2d3bJ1 MET 194 H 0.03 0.07 -0.11 -0.55 8.47 7.90 2d3bJ1 MET 194 HA 0.21 0.12 0.62 -0.75 4.52 4.71 2d3bJ1 MET 194 HB2 0.16 -0.13 0.09 -0.04 2.15 2.22 2d3bJ1 MET 194 HB3 0.00 -0.03 0.03 -0.04 2.03 2.00 2d3bJ1 MET 194 HG2 0.04 0.22 -0.40 -0.04 2.63 2.45 2d3bJ1 MET 194 HG3 0.22 -0.03 -0.01 -0.04 2.56 2.70 2d3bJ1 MET 194 HE3 -0.59 0.02 -0.08 -0.04 2.10 1.41 2d3bJ1 PRO 195 HA -0.20 0.01 0.34 -0.51 4.44 4.09 2d3bJ1 PRO 195 HB2 0.01 0.07 -0.02 -0.04 2.28 2.30 2d3bJ1 PRO 195 HB3 -1.33 0.04 0.10 -0.04 2.02 0.79 2d3bJ1 PRO 195 HG2 -0.28 0.03 0.11 -0.04 2.03 1.86 2d3bJ1 PRO 195 HG3 -0.79 0.12 0.07 -0.04 2.03 1.40 2d3bJ1 PRO 195 HD2 0.12 0.03 0.26 -0.04 3.68 4.04 2d3bJ1 PRO 195 HD3 -0.43 0.12 0.26 -0.04 3.65 3.57 2d3bJ1 GLY 196 H -0.02 0.08 0.26 -0.55 8.43 8.21 2d3bJ1 GLY 196 HA2 0.24 -0.01 0.40 -0.51 4.01 4.12 2d3bJ1 GLY 196 HA3 -0.01 0.19 0.74 -0.51 4.01 4.42 2d3bJ1 GLN 197 H -0.26 0.44 0.15 -0.55 8.47 8.25 2d3bJ1 GLN 197 HA -0.18 0.24 1.07 -0.75 4.36 4.74 2d3bJ1 GLN 197 HB2 -0.14 0.03 -0.09 -0.04 2.15 1.91 2d3bJ1 GLN 197 HB3 -0.18 -0.12 0.05 -0.04 2.02 1.73 2d3bJ1 GLN 197 HG2 -0.17 -0.06 -0.02 -0.04 2.40 2.11 2d3bJ1 GLN 197 HG3 -0.16 0.14 -0.04 -0.04 2.39 2.28 2d3bJ1 GLN 197 HE21 -0.04 0.24 -0.41 -0.04 6.97 6.72 2d3bJ1 GLN 197 HE22 -0.09 -0.03 -0.24 -0.04 7.69 7.28 2d3bJ1 TRP 198 H -0.39 0.62 0.44 -0.55 7.97 8.09 2d3bJ1 TRP 198 HA -0.22 0.08 1.09 -0.75 4.62 4.82 2d3bJ1 TRP 198 HB2 -0.90 0.02 -0.06 -0.04 3.23 2.25 2d3bJ1 TRP 198 HB3 -0.20 -0.02 0.07 -0.04 3.23 3.04 2d3bJ1 TRP 198 HD1 -0.17 0.10 -0.34 -0.04 7.22 6.77 2d3bJ1 TRP 198 HE1 0.01 0.45 -0.04 -0.04 10.20 10.58 2d3bJ1 TRP 198 HE3 -0.04 0.06 -0.25 -0.04 7.59 7.31 2d3bJ1 TRP 198 HZ2 -0.02 -0.11 -0.49 -0.04 7.44 6.78 2d3bJ1 TRP 198 HZ3 -0.02 -0.05 -0.09 -0.04 7.13 6.92 2d3bJ1 TRP 198 HH2 -0.02 0.00 -0.10 -0.04 7.19 7.02 2d3bJ1 GLU 199 H 0.25 0.30 0.33 -0.55 8.60 8.93 2d3bJ1 GLU 199 HA -0.00 0.44 1.10 -0.75 4.29 5.08 2d3bJ1 GLU 199 HB2 -0.04 -0.04 -0.23 -0.04 2.09 1.74 2d3bJ1 GLU 199 HB3 0.03 -0.06 -0.01 -0.04 1.99 1.91 2d3bJ1 GLU 199 HG2 -0.02 -0.09 -0.34 -0.04 2.34 1.85 2d3bJ1 GLU 199 HG3 -0.11 0.19 -0.22 -0.04 2.34 2.16 2d3bJ1 PHE 200 H -0.23 0.64 0.34 -0.55 8.34 8.54 2d3bJ1 PHE 200 HA -0.01 0.15 0.42 -0.75 4.62 4.42 2d3bJ1 PHE 200 HB2 -0.03 0.02 0.16 -0.04 3.15 3.26 2d3bJ1 PHE 200 HB3 0.09 -0.00 0.15 -0.04 3.06 3.26 2d3bJ1 PHE 200 HD2 0.06 -0.01 -0.33 -0.04 7.28 6.95 2d3bJ1 PHE 200 HE2 -0.16 -0.01 -0.13 -0.04 7.38 7.04 2d3bJ1 PHE 200 HZ -0.07 0.02 -0.13 -0.04 7.32 7.10 2d3bJ1 GLN 201 H 0.12 0.59 0.31 -0.55 8.47 8.94 2d3bJ1 GLN 201 HA -0.05 0.38 1.17 -0.75 4.36 5.11 2d3bJ1 GLN 201 HB2 0.01 -0.13 -0.01 -0.04 2.15 1.98 2d3bJ1 GLN 201 HB3 -0.01 0.05 -0.21 -0.04 2.02 1.81 2d3bJ1 GLN 201 HG2 0.00 0.01 -0.24 -0.04 2.40 2.12 2d3bJ1 GLN 201 HG3 -0.03 0.05 -0.39 -0.04 2.39 1.98 2d3bJ1 GLN 201 HE21 0.03 0.02 -0.51 -0.04 6.97 6.46 2d3bJ1 GLN 201 HE22 0.01 0.03 -0.42 -0.04 7.69 7.27 2d3bJ1 VAL 202 H 0.02 0.53 0.26 -0.55 8.24 8.51 2d3bJ1 VAL 202 HA 0.06 0.10 0.98 -0.75 4.13 4.52 2d3bJ1 VAL 202 HB 0.01 -0.05 0.23 -0.04 2.12 2.27 2d3bJ1 VAL 202 HG13 -0.01 0.04 -0.07 -0.04 0.97 0.89 2d3bJ1 VAL 202 HG23 0.18 -0.02 -0.14 -0.04 0.95 0.94 2d3bJ1 GLY 203 H -0.01 0.24 0.17 -0.55 8.43 8.29 2d3bJ1 GLY 203 HA2 -0.06 -0.06 0.12 -0.51 4.01 3.50 2d3bJ1 GLY 203 HA3 -0.06 0.05 0.13 -0.51 4.01 3.62 2d3bJ1 PRO 204 HA -0.20 0.11 -0.09 -0.51 4.44 3.76 2d3bJ1 PRO 204 HB2 -1.10 0.03 -0.01 -0.04 2.28 1.16 2d3bJ1 PRO 204 HB3 -0.25 -0.03 -0.05 -0.04 2.02 1.65 2d3bJ1 PRO 204 HG2 -0.38 0.05 0.06 -0.04 2.03 1.72 2d3bJ1 PRO 204 HG3 -0.22 0.01 0.02 -0.04 2.03 1.80 2d3bJ1 PRO 204 HD2 -0.13 0.09 0.05 -0.04 3.68 3.65 2d3bJ1 PRO 204 HD3 -0.12 0.06 0.10 -0.04 3.65 3.65 2d3bJ1 SER 205 H -0.11 0.71 0.39 -0.55 8.46 8.90 2d3bJ1 SER 205 HA -0.24 0.15 0.97 -0.75 4.49 4.62 2d3bJ1 SER 205 HB2 -0.05 0.10 0.11 -0.04 3.95 4.07 2d3bJ1 SER 205 HB3 -0.04 -0.15 -0.19 -0.04 3.93 3.50 2d3bJ1 VAL 206 H -0.08 0.15 0.12 -0.55 8.24 7.88 2d3bJ1 VAL 206 HA 0.14 0.32 0.56 -0.75 4.13 4.40 2d3bJ1 VAL 206 HB 0.25 0.17 0.00 -0.04 2.12 2.50 2d3bJ1 VAL 206 HG13 -0.05 0.00 0.05 -0.04 0.97 0.93 2d3bJ1 VAL 206 HG23 0.06 -0.03 -0.06 -0.04 0.95 0.88 2d3bJ1 GLY 207 H 0.15 0.34 0.20 -0.55 8.43 8.57 2d3bJ1 GLY 207 HA2 -1.15 0.07 0.32 -0.51 4.01 2.74 2d3bJ1 GLY 207 HA3 -0.52 0.03 0.35 -0.51 4.01 3.36 2d3bJ1 ILE 208 H -0.37 0.21 0.20 -0.55 8.25 7.75 2d3bJ1 ILE 208 HA -0.04 0.01 0.30 -0.75 4.18 3.69 2d3bJ1 ILE 208 HB 0.11 0.06 0.14 -0.04 1.89 2.17 2d3bJ1 ILE 208 HG12 0.11 0.05 -0.01 -0.04 1.49 1.59 2d3bJ1 ILE 208 HG13 0.18 -0.07 -0.05 -0.04 1.21 1.23 2d3bJ1 ILE 208 HG23 0.05 0.02 0.02 -0.04 0.93 0.98 2d3bJ1 ILE 208 HD13 0.22 -0.00 -0.10 -0.04 0.88 0.96 2d3bJ1 SER 209 H -0.04 0.32 -0.12 -0.55 8.46 8.07 2d3bJ1 SER 209 HA 0.09 -0.04 0.14 -0.75 4.49 3.93 2d3bJ1 SER 209 HB2 0.05 0.01 0.10 -0.04 3.95 4.07 2d3bJ1 SER 209 HB3 0.01 0.03 0.12 -0.04 3.93 4.05 2d3bJ1 SER 210 H -0.07 0.48 -0.73 -0.55 8.46 7.59 2d3bJ1 SER 210 HA -0.03 0.09 0.57 -0.75 4.49 4.37 2d3bJ1 SER 210 HB2 0.01 0.11 -0.05 -0.04 3.95 3.98 2d3bJ1 SER 210 HB3 -0.19 0.02 0.04 -0.04 3.93 3.76 2d3bJ1 GLY 211 H -0.05 0.30 -0.01 -0.55 8.43 8.12 2d3bJ1 GLY 211 HA2 -0.30 -0.03 0.31 -0.51 4.01 3.48 2d3bJ1 GLY 211 HA3 -0.15 0.00 0.20 -0.51 4.01 3.55 2d3bJ1 ASP 212 H 0.19 0.40 -0.32 -0.55 8.40 8.12 2d3bJ1 ASP 212 HA 0.32 -0.02 0.31 -0.75 4.63 4.49 2d3bJ1 ASP 212 HB2 0.20 0.06 -0.00 -0.04 2.71 2.92 2d3bJ1 ASP 212 HB3 0.29 0.01 -0.12 -0.04 2.70 2.84 2d3bJ1 GLN 213 H 0.09 0.59 -0.15 -0.55 8.47 8.45 2d3bJ1 GLN 213 HA -0.07 0.01 0.49 -0.75 4.36 4.03 2d3bJ1 GLN 213 HB2 0.03 0.24 0.26 -0.04 2.15 2.63 2d3bJ1 GLN 213 HB3 -0.02 -0.05 -0.02 -0.04 2.02 1.89 2d3bJ1 GLN 213 HG2 0.04 -0.09 0.07 -0.04 2.40 2.38 2d3bJ1 GLN 213 HG3 0.28 -0.03 0.03 -0.04 2.39 2.62 2d3bJ1 GLN 213 HE21 0.05 -0.05 0.02 -0.04 6.97 6.96 2d3bJ1 GLN 213 HE22 0.16 -0.02 0.07 -0.04 7.69 7.85 2d3bJ1 VAL 214 H -0.08 0.69 -0.05 -0.55 8.24 8.25 2d3bJ1 VAL 214 HA -0.03 0.01 0.39 -0.75 4.13 3.74 2d3bJ1 VAL 214 HB -0.33 0.04 0.10 -0.04 2.12 1.89 2d3bJ1 VAL 214 HG13 -0.45 -0.00 -0.10 -0.04 0.97 0.38 2d3bJ1 VAL 214 HG23 -0.11 0.01 0.03 -0.04 0.95 0.84 2d3bJ1 TRP 215 H -0.01 0.50 -0.20 -0.55 7.97 7.71 2d3bJ1 TRP 215 HA -0.11 0.07 0.50 -0.75 4.62 4.32 2d3bJ1 TRP 215 HB2 -0.08 0.14 0.15 -0.04 3.23 3.39 2d3bJ1 TRP 215 HB3 -0.04 -0.05 -0.04 -0.04 3.23 3.06 2d3bJ1 TRP 215 HD1 -0.76 0.11 -0.04 -0.04 7.22 6.48 2d3bJ1 TRP 215 HE1 -0.48 -0.22 0.04 -0.04 10.20 9.50 2d3bJ1 TRP 215 HE3 -0.09 -0.05 -0.01 -0.04 7.59 7.39 2d3bJ1 TRP 215 HZ2 -0.06 -0.05 0.10 -0.04 7.44 7.39 2d3bJ1 TRP 215 HZ3 -0.13 -0.00 -0.12 -0.04 7.13 6.84 2d3bJ1 TRP 215 HH2 -0.09 0.14 0.04 -0.04 7.19 7.25 2d3bJ1 VAL 216 H 0.09 0.50 -0.06 -0.55 8.24 8.23 2d3bJ1 VAL 216 HA 0.08 -0.02 0.36 -0.75 4.13 3.80 2d3bJ1 VAL 216 HB -0.42 0.12 0.08 -0.04 2.12 1.87 2d3bJ1 VAL 216 HG13 -0.36 -0.01 -0.10 -0.04 0.97 0.47 2d3bJ1 VAL 216 HG23 0.02 0.03 0.00 -0.04 0.95 0.96 2d3bJ1 ALA 217 H -0.04 0.61 -0.32 -0.55 8.40 8.11 2d3bJ1 ALA 217 HA -0.11 0.01 0.46 -0.75 4.34 3.95 2d3bJ1 ALA 217 HB3 -0.09 0.05 0.04 -0.04 1.41 1.36 2d3bJ1 ARG 218 H 0.06 0.52 -0.16 -0.55 8.46 8.33 2d3bJ1 ARG 218 HA 0.09 -0.00 0.32 -0.75 4.34 4.00 2d3bJ1 ARG 218 HB2 0.06 0.15 0.19 -0.04 1.90 2.26 2d3bJ1 ARG 218 HB3 -0.01 -0.09 0.01 -0.04 1.80 1.67 2d3bJ1 ARG 218 HG2 -0.32 -0.04 0.02 -0.04 1.67 1.29 2d3bJ1 ARG 218 HG3 -0.14 0.15 0.09 -0.04 1.67 1.72 2d3bJ1 ARG 218 HD2 -0.72 -0.05 -0.00 -0.04 3.22 2.41 2d3bJ1 ARG 218 HD3 -0.77 -0.05 0.01 -0.04 3.22 2.37 2d3bJ1 TYR 219 H 0.23 0.43 -0.31 -0.55 8.29 8.09 2d3bJ1 TYR 219 HA 0.05 0.00 0.42 -0.75 4.56 4.27 2d3bJ1 TYR 219 HB2 0.06 -0.00 0.02 -0.04 3.06 3.10 2d3bJ1 TYR 219 HB3 0.05 0.15 0.15 -0.04 2.98 3.28 2d3bJ1 TYR 219 HD2 0.03 0.02 -0.13 -0.04 7.15 7.03 2d3bJ1 TYR 219 HE2 0.01 -0.02 -0.16 -0.04 6.85 6.64 2d3bJ1 ILE 220 H 0.19 0.59 -0.15 -0.55 8.25 8.33 2d3bJ1 ILE 220 HA 0.26 -0.03 0.29 -0.75 4.18 3.95 2d3bJ1 ILE 220 HB 0.05 0.14 0.14 -0.04 1.89 2.19 2d3bJ1 ILE 220 HG12 0.28 -0.10 0.01 -0.04 1.49 1.63 2d3bJ1 ILE 220 HG13 0.16 0.29 0.12 -0.04 1.21 1.74 2d3bJ1 ILE 220 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.79 2d3bJ1 ILE 220 HD13 -0.10 -0.01 -0.05 -0.04 0.88 0.67 2d3bJ1 LEU 221 H 0.03 0.48 -0.31 -0.55 8.37 8.03 2d3bJ1 LEU 221 HA -0.20 -0.00 0.34 -0.75 4.35 3.73 2d3bJ1 LEU 221 HB2 -0.67 0.05 0.02 -0.04 1.64 1.00 2d3bJ1 LEU 221 HB3 -0.14 0.12 0.11 -0.04 1.64 1.68 2d3bJ1 LEU 221 HG -0.38 -0.06 -0.28 -0.04 1.64 0.88 2d3bJ1 LEU 221 HD13 -0.73 -0.01 -0.10 -0.04 0.93 0.05 2d3bJ1 LEU 221 HD23 -0.77 0.01 -0.13 -0.04 0.89 -0.04 2d3bJ1 GLU 222 H -0.08 0.60 -0.09 -0.55 8.60 8.48 2d3bJ1 GLU 222 HA -0.13 -0.02 0.35 -0.75 4.29 3.73 2d3bJ1 GLU 222 HB2 -0.00 0.08 0.15 -0.04 2.09 2.27 2d3bJ1 GLU 222 HB3 -0.14 0.08 0.12 -0.04 1.99 2.01 2d3bJ1 GLU 222 HG2 -0.11 -0.01 -0.05 -0.04 2.34 2.13 2d3bJ1 GLU 222 HG3 -0.10 -0.08 0.12 -0.04 2.34 2.24 2d3bJ1 ARG 223 H -0.26 0.60 -0.15 -0.55 8.46 8.10 2d3bJ1 ARG 223 HA -0.32 -0.00 0.43 -0.75 4.34 3.69 2d3bJ1 ARG 223 HB2 -0.31 0.12 0.06 -0.04 1.90 1.72 2d3bJ1 ARG 223 HB3 -0.89 -0.05 -0.04 -0.04 1.80 0.78 2d3bJ1 ARG 223 HG2 -0.85 0.03 0.00 -0.04 1.67 0.81 2d3bJ1 ARG 223 HG3 -0.99 -0.04 -0.10 -0.04 1.67 0.50 2d3bJ1 ARG 223 HD2 -0.43 -0.01 0.02 -0.04 3.22 2.76 2d3bJ1 ARG 223 HD3 -0.40 -0.02 -0.05 -0.04 3.22 2.72 2d3bJ1 ILE 224 H -0.04 0.45 -0.37 -0.55 8.25 7.75 2d3bJ1 ILE 224 HA 0.03 0.04 0.56 -0.75 4.18 4.05 2d3bJ1 ILE 224 HB 0.00 0.16 0.19 -0.04 1.89 2.20 2d3bJ1 ILE 224 HG12 0.21 -0.05 -0.03 -0.04 1.49 1.58 2d3bJ1 ILE 224 HG13 0.34 0.11 -0.01 -0.04 1.21 1.61 2d3bJ1 ILE 224 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2d3bJ1 ILE 224 HD13 0.07 -0.03 -0.15 -0.04 0.88 0.72 2d3bJ1 THR 225 H -0.10 0.60 0.05 -0.55 8.28 8.28 2d3bJ1 THR 225 HA -0.07 -0.06 0.39 -0.75 4.39 3.90 2d3bJ1 THR 225 HB -0.08 -0.01 -0.13 -0.04 4.32 4.05 2d3bJ1 THR 225 HG23 -0.12 0.05 -0.08 -0.04 1.22 1.03 2d3bJ1 GLU 226 H -0.12 0.74 -0.11 -0.55 8.60 8.57 2d3bJ1 GLU 226 HA -0.09 -0.03 0.38 -0.75 4.29 3.80 2d3bJ1 GLU 226 HB2 -0.14 0.06 0.14 -0.04 2.09 2.10 2d3bJ1 GLU 226 HB3 -0.16 0.19 0.11 -0.04 1.99 2.09 2d3bJ1 GLU 226 HG2 -0.09 -0.01 -0.05 -0.04 2.34 2.14 2d3bJ1 GLU 226 HG3 -0.10 -0.05 0.05 -0.04 2.34 2.21 2d3bJ1 ILE 227 H -0.09 0.38 -0.41 -0.55 8.25 7.58 2d3bJ1 ILE 227 HA -0.06 -0.01 0.38 -0.75 4.18 3.73 2d3bJ1 ILE 227 HB -0.03 0.16 0.18 -0.04 1.89 2.16 2d3bJ1 ILE 227 HG12 -0.09 -0.08 0.04 -0.04 1.49 1.32 2d3bJ1 ILE 227 HG13 -0.11 0.39 0.20 -0.04 1.21 1.64 2d3bJ1 ILE 227 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.78 2d3bJ1 ILE 227 HD13 0.02 -0.04 -0.01 -0.04 0.88 0.82 2d3bJ1 ALA 228 H -0.05 0.44 -0.09 -0.55 8.40 8.15 2d3bJ1 ALA 228 HA -0.03 0.01 0.38 -0.75 4.34 3.95 2d3bJ1 ALA 228 HB3 -0.03 -0.04 0.06 -0.04 1.41 1.36 2d3bJ1 GLY 229 H -0.05 0.39 -0.50 -0.55 8.43 7.73 2d3bJ1 GLY 229 HA2 -0.04 0.02 0.29 -0.51 4.01 3.77 2d3bJ1 GLY 229 HA3 -0.03 -0.01 0.50 -0.51 4.01 3.96 2d3bJ1 VAL 230 H -0.05 0.42 -0.07 -0.55 8.24 7.99 2d3bJ1 VAL 230 HA -0.05 0.09 0.79 -0.75 4.13 4.21 2d3bJ1 VAL 230 HB -0.05 -0.03 -0.09 -0.04 2.12 1.92 2d3bJ1 VAL 230 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.71 2d3bJ1 VAL 230 HG23 -0.03 0.03 -0.19 -0.04 0.95 0.72 2d3bJ1 VAL 231 H -0.07 0.76 0.21 -0.55 8.24 8.60 2d3bJ1 VAL 231 HA -0.09 0.18 0.97 -0.75 4.13 4.43 2d3bJ1 VAL 231 HB -0.08 -0.02 -0.12 -0.04 2.12 1.86 2d3bJ1 VAL 231 HG13 -0.08 0.04 -0.05 -0.04 0.97 0.84 2d3bJ1 VAL 231 HG23 -0.06 -0.01 -0.17 -0.04 0.95 0.67 2d3bJ1 VAL 232 H -0.13 0.16 0.16 -0.55 8.24 7.88 2d3bJ1 VAL 232 HA -0.16 0.29 0.98 -0.75 4.13 4.48 2d3bJ1 VAL 232 HB -0.58 -0.00 -0.15 -0.04 2.12 1.35 2d3bJ1 VAL 232 HG13 -0.27 0.01 -0.11 -0.04 0.97 0.56 2d3bJ1 VAL 232 HG23 -0.17 -0.01 0.02 -0.04 0.95 0.75 2d3bJ1 THR 233 H -0.22 0.60 0.28 -0.55 8.28 8.39 2d3bJ1 THR 233 HA -0.21 0.20 0.65 -0.75 4.39 4.28 2d3bJ1 THR 233 HB -0.08 -0.35 -0.05 -0.04 4.32 3.80 2d3bJ1 THR 233 HG23 -0.06 0.02 0.05 -0.04 1.22 1.19 2d3bJ1 PHE 234 H 0.02 0.18 0.06 -0.55 8.34 8.05 2d3bJ1 PHE 234 HA -0.00 0.25 0.76 -0.75 4.62 4.86 2d3bJ1 PHE 234 HB2 -0.02 -0.03 0.02 -0.04 3.15 3.08 2d3bJ1 PHE 234 HB3 -0.05 0.13 -0.14 -0.04 3.06 2.96 2d3bJ1 PHE 234 HD2 -0.02 0.09 0.01 -0.04 7.28 7.32 2d3bJ1 PHE 234 HE2 -0.08 -0.00 -0.06 -0.04 7.38 7.19 2d3bJ1 PHE 234 HZ -0.13 -0.02 -0.03 -0.04 7.32 7.11 2d3bJ1 ASP 235 H -0.00 -0.04 -0.28 -0.55 8.40 7.54 2d3bJ1 ASP 235 HA 0.04 0.11 0.37 -0.75 4.63 4.40 2d3bJ1 ASP 235 HB2 0.00 -0.02 0.05 -0.04 2.71 2.70 2d3bJ1 ASP 235 HB3 -0.03 0.02 -0.02 -0.04 2.70 2.62 2d3bJ1 PRO 236 HA 0.02 0.22 0.38 -0.51 4.44 4.55 2d3bJ1 PRO 236 HB2 0.04 0.01 -0.08 -0.04 2.28 2.21 2d3bJ1 PRO 236 HB3 0.03 -0.03 0.14 -0.04 2.02 2.11 2d3bJ1 PRO 236 HG2 0.03 0.05 -0.06 -0.04 2.03 2.02 2d3bJ1 PRO 236 HG3 0.04 0.05 -0.17 -0.04 2.03 1.90 2d3bJ1 PRO 236 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 2d3bJ1 PRO 236 HD3 0.04 0.15 0.22 -0.04 3.65 4.01 2d3bJ1 LYS 237 H 0.01 0.07 -0.57 -0.55 8.42 7.37 2d3bJ1 LYS 237 HA 0.00 0.17 0.65 -0.75 4.32 4.39 2d3bJ1 LYS 237 HB2 0.04 0.00 -0.38 -0.04 1.87 1.49 2d3bJ1 LYS 237 HB3 0.03 -0.11 -0.10 -0.04 1.79 1.57 2d3bJ1 LYS 237 HG2 0.06 -0.05 -0.11 -0.04 1.46 1.32 2d3bJ1 LYS 237 HG3 0.04 0.09 -0.29 -0.04 1.46 1.25 2d3bJ1 LYS 237 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 2d3bJ1 LYS 237 HD3 0.05 0.04 0.06 -0.04 1.68 1.79 2d3bJ1 LYS 237 HE2 0.07 -0.19 0.06 -0.04 2.99 2.89 2d3bJ1 LYS 237 HE3 0.04 0.23 0.02 -0.04 2.99 3.24 2d3bJ1 PRO 238 HA -0.06 0.01 0.23 -0.51 4.44 4.11 2d3bJ1 PRO 238 HB2 -0.25 0.05 -0.11 -0.04 2.28 1.94 2d3bJ1 PRO 238 HB3 -0.14 -0.06 -0.00 -0.04 2.02 1.78 2d3bJ1 PRO 238 HG2 -0.18 0.03 -0.04 -0.04 2.03 1.80 2d3bJ1 PRO 238 HG3 -0.10 0.13 -0.04 -0.04 2.03 1.98 2d3bJ1 PRO 238 HD2 -0.07 0.17 0.09 -0.04 3.68 3.83 2d3bJ1 PRO 238 HD3 -0.05 0.15 -0.03 -0.04 3.65 3.68 2d3bJ1 ILE 239 H -0.07 0.25 -0.12 -0.55 8.25 7.76 2d3bJ1 ILE 239 HA -0.03 0.19 0.91 -0.75 4.18 4.50 2d3bJ1 ILE 239 HB -0.13 -0.02 0.00 -0.04 1.89 1.70 2d3bJ1 ILE 239 HG12 -0.66 -0.08 -0.20 -0.04 1.49 0.52 2d3bJ1 ILE 239 HG13 -1.25 -0.00 -0.03 -0.04 1.21 -0.12 2d3bJ1 ILE 239 HG23 0.20 0.05 -0.13 -0.04 0.93 1.00 2d3bJ1 ILE 239 HD13 -0.55 0.08 -0.03 -0.04 0.88 0.33 2d3bJ1 PRO 240 HA 0.13 0.14 0.47 -0.51 4.44 4.67 2d3bJ1 PRO 240 HB2 0.16 -0.03 -0.05 -0.04 2.28 2.32 2d3bJ1 PRO 240 HB3 0.11 0.01 0.08 -0.04 2.02 2.18 2d3bJ1 PRO 240 HG2 0.15 -0.01 0.04 -0.04 2.03 2.17 2d3bJ1 PRO 240 HG3 0.10 0.07 0.01 -0.04 2.03 2.17 2d3bJ1 PRO 240 HD2 0.24 0.06 0.16 -0.04 3.68 4.09 2d3bJ1 PRO 240 HD3 0.11 0.25 0.18 -0.04 3.65 4.15 2d3bJ1 GLY 241 H 0.12 0.13 0.15 -0.55 8.43 8.29 2d3bJ1 GLY 241 HA2 0.07 -0.02 0.29 -0.51 4.01 3.85 2d3bJ1 GLY 241 HA3 0.13 0.12 0.66 -0.51 4.01 4.41 2d3bJ1 ASP 242 H -0.23 0.16 0.08 -0.55 8.40 7.86 2d3bJ1 ASP 242 HA 0.01 0.12 0.49 -0.75 4.63 4.50 2d3bJ1 ASP 242 HB2 -0.21 -0.04 0.10 -0.04 2.71 2.52 2d3bJ1 ASP 242 HB3 -0.60 0.03 0.23 -0.04 2.70 2.32 2d3bJ1 TRP 243 H -0.15 0.61 -0.15 -0.55 7.97 7.73 2d3bJ1 TRP 243 HA -0.06 -0.01 0.66 -0.75 4.62 4.45 2d3bJ1 TRP 243 HB2 0.01 0.16 -0.16 -0.04 3.23 3.20 2d3bJ1 TRP 243 HB3 0.07 -0.01 -0.01 -0.04 3.23 3.24 2d3bJ1 TRP 243 HD1 0.14 0.23 -0.37 -0.04 7.22 7.18 2d3bJ1 TRP 243 HE1 0.04 -0.03 -0.08 -0.04 10.20 10.08 2d3bJ1 TRP 243 HE3 0.04 -0.10 0.14 -0.04 7.59 7.63 2d3bJ1 TRP 243 HZ2 -0.20 -0.04 -0.02 -0.04 7.44 7.14 2d3bJ1 TRP 243 HZ3 -0.09 0.00 0.07 -0.04 7.13 7.07 2d3bJ1 TRP 243 HH2 -0.24 0.29 -0.12 -0.04 7.19 7.09 2d3bJ1 ASN 244 H 0.12 0.00 0.08 -0.55 8.53 8.19 2d3bJ1 ASN 244 HA -0.16 0.03 0.43 -0.75 4.76 4.30 2d3bJ1 ASN 244 HB2 0.07 -0.17 0.14 -0.04 2.88 2.88 2d3bJ1 ASN 244 HB3 0.03 0.29 0.08 -0.04 2.79 3.15 2d3bJ1 ASN 244 HD21 0.08 -0.05 -0.02 -0.04 7.03 7.00 2d3bJ1 ASN 244 HD22 0.07 0.03 0.06 -0.04 7.74 7.85 2d3bJ1 GLY 245 H 0.01 0.08 0.21 -0.55 8.43 8.19 2d3bJ1 GLY 245 HA2 -0.00 0.10 0.87 -0.51 4.01 4.47 2d3bJ1 GLY 245 HA3 0.02 0.08 0.51 -0.51 4.01 4.11 2d3bJ1 ALA 246 H 0.00 0.75 0.29 -0.55 8.40 8.90 2d3bJ1 ALA 246 HA -0.04 0.10 0.95 -0.75 4.34 4.60 2d3bJ1 ALA 246 HB3 -0.03 0.02 -0.20 -0.04 1.41 1.16 2d3bJ1 GLY 247 H -0.11 0.15 0.19 -0.55 8.43 8.12 2d3bJ1 GLY 247 HA2 -0.03 0.01 1.01 -0.51 4.01 4.49 2d3bJ1 GLY 247 HA3 -0.04 0.14 0.32 -0.51 4.01 3.91 2d3bJ1 ALA 248 H -0.08 0.80 -0.13 -0.55 8.40 8.45 2d3bJ1 ALA 248 HA -0.20 0.40 0.91 -0.75 4.34 4.69 2d3bJ1 ALA 248 HB3 -0.19 -0.02 -0.08 -0.04 1.41 1.08 2d3bJ1 HIS 249 H -0.35 0.17 -0.15 -0.55 8.41 7.53 2d3bJ1 HIS 249 HA -0.03 0.18 0.36 -0.75 4.63 4.38 2d3bJ1 HIS 249 HB2 -0.01 -0.10 0.03 -0.04 3.26 3.14 2d3bJ1 HIS 249 HB3 0.03 -0.03 -0.15 -0.04 3.20 3.00 2d3bJ1 HIS 249 HD2 0.01 0.15 -0.03 -0.04 6.97 7.05 2d3bJ1 HIS 249 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.70 2d3bJ1 THR 250 H 0.04 0.47 0.33 -0.55 8.28 8.58 2d3bJ1 THR 250 HA 0.01 0.17 1.14 -0.75 4.39 4.95 2d3bJ1 THR 250 HB -0.01 -0.07 0.24 -0.04 4.32 4.45 2d3bJ1 THR 250 HG23 0.13 -0.02 -0.15 -0.04 1.22 1.13 2d3bJ1 ASN 251 H 0.02 0.85 0.35 -0.55 8.53 9.20 2d3bJ1 ASN 251 HA -0.00 0.24 1.10 -0.75 4.76 5.34 2d3bJ1 ASN 251 HB2 -0.16 -0.03 0.10 -0.04 2.88 2.74 2d3bJ1 ASN 251 HB3 -0.24 -0.04 0.00 -0.04 2.79 2.47 2d3bJ1 ASN 251 HD21 0.06 -0.04 -0.20 -0.04 7.03 6.80 2d3bJ1 ASN 251 HD22 -0.01 0.33 -0.07 -0.04 7.74 7.94 2d3bJ1 TYR 252 H -0.11 0.43 0.39 -0.55 8.29 8.45 2d3bJ1 TYR 252 HA -0.25 0.42 1.07 -0.75 4.56 5.04 2d3bJ1 TYR 252 HB2 -0.22 0.04 -0.31 -0.04 3.06 2.53 2d3bJ1 TYR 252 HB3 -0.82 -0.06 0.03 -0.04 2.98 2.09 2d3bJ1 TYR 252 HD2 -0.52 0.04 -0.06 -0.04 7.15 6.57 2d3bJ1 TYR 252 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.69 2d3bJ1 SER 253 H -0.45 0.47 0.38 -0.55 8.46 8.32 2d3bJ1 SER 253 HA -0.39 0.02 0.49 -0.75 4.49 3.86 2d3bJ1 SER 253 HB2 -0.10 0.18 0.22 -0.04 3.95 4.21 2d3bJ1 SER 253 HB3 0.04 -0.05 -0.13 -0.04 3.93 3.74 2d3bJ1 THR 254 H -0.28 0.10 0.19 -0.55 8.28 7.74 2d3bJ1 THR 254 HA -0.27 0.35 0.85 -0.75 4.39 4.56 2d3bJ1 THR 254 HB -0.09 0.07 0.14 -0.04 4.32 4.40 2d3bJ1 THR 254 HG23 -0.12 0.01 -0.12 -0.04 1.22 0.95 2d3bJ1 GLU 255 H -0.18 1.10 0.31 -0.55 8.60 9.29 2d3bJ1 GLU 255 HA -0.28 0.04 0.42 -0.75 4.29 3.71 2d3bJ1 GLU 255 HB2 -0.12 0.25 0.10 -0.04 2.09 2.29 2d3bJ1 GLU 255 HB3 -0.08 -0.12 0.18 -0.04 1.99 1.92 2d3bJ1 GLU 255 HG2 -0.06 0.07 0.03 -0.04 2.34 2.33 2d3bJ1 GLU 255 HG3 -0.08 -0.08 -0.08 -0.04 2.34 2.06 2d3bJ1 SER 256 H -0.08 0.13 -0.14 -0.55 8.46 7.83 2d3bJ1 SER 256 HA -0.06 0.07 0.36 -0.75 4.49 4.11 2d3bJ1 SER 256 HB2 -0.03 0.03 0.05 -0.04 3.95 3.96 2d3bJ1 SER 256 HB3 -0.03 0.02 0.09 -0.04 3.93 3.96 2d3bJ1 MET 257 H -0.11 0.39 -0.33 -0.55 8.47 7.87 2d3bJ1 MET 257 HA -0.02 0.05 0.62 -0.75 4.52 4.42 2d3bJ1 MET 257 HB2 -0.12 -0.12 0.27 -0.04 2.15 2.14 2d3bJ1 MET 257 HB3 -0.01 0.09 0.10 -0.04 2.03 2.17 2d3bJ1 MET 257 HG2 0.02 0.01 -0.09 -0.04 2.63 2.53 2d3bJ1 MET 257 HG3 -0.04 -0.03 -0.03 -0.04 2.56 2.42 2d3bJ1 MET 257 HE3 0.05 0.02 -0.10 -0.04 2.10 2.04 2d3bJ1 ARG 258 H -0.15 0.40 -0.04 -0.55 8.46 8.12 2d3bJ1 ARG 258 HA -0.06 0.06 0.84 -0.75 4.34 4.43 2d3bJ1 ARG 258 HB2 -0.15 -0.04 0.05 -0.04 1.90 1.72 2d3bJ1 ARG 258 HB3 -0.12 -0.02 -0.00 -0.04 1.80 1.62 2d3bJ1 ARG 258 HG2 -0.32 0.09 -0.05 -0.04 1.67 1.35 2d3bJ1 ARG 258 HG3 -0.32 0.12 0.02 -0.04 1.67 1.46 2d3bJ1 ARG 258 HD2 -0.66 -0.04 -0.08 -0.04 3.22 2.40 2d3bJ1 ARG 258 HD3 -0.78 -0.05 -0.15 -0.04 3.22 2.20 2d3bJ1 LYS 259 H -0.08 0.17 -0.23 -0.55 8.42 7.73 2d3bJ1 LYS 259 HA -0.04 0.08 0.65 -0.75 4.32 4.25 2d3bJ1 LYS 259 HB2 -0.07 0.14 0.09 -0.04 1.87 1.99 2d3bJ1 LYS 259 HB3 -0.04 0.11 -0.01 -0.04 1.79 1.81 2d3bJ1 LYS 259 HG2 -0.02 -0.13 0.12 -0.04 1.46 1.38 2d3bJ1 LYS 259 HG3 -0.04 0.01 0.09 -0.04 1.46 1.48 2d3bJ1 LYS 259 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 2d3bJ1 LYS 259 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.59 2d3bJ1 LYS 259 HE2 -0.04 -0.03 -0.00 -0.04 2.99 2.88 2d3bJ1 LYS 259 HE3 -0.06 0.07 -0.02 -0.04 2.99 2.93 2d3bJ1 GLU 260 H -0.02 0.06 0.10 -0.55 8.60 8.19 2d3bJ1 GLU 260 HA -0.00 0.05 0.33 -0.75 4.29 3.92 2d3bJ1 GLU 260 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.18 2d3bJ1 GLU 260 HB3 -0.00 0.01 0.01 -0.04 1.99 1.97 2d3bJ1 GLU 260 HG2 0.00 -0.01 0.03 -0.04 2.34 2.31 2d3bJ1 GLU 260 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 2d3bJ1 GLY 261 H 0.02 0.13 0.18 -0.55 8.43 8.21 2d3bJ1 GLY 261 HA2 0.05 0.02 0.48 -0.51 4.01 4.04 2d3bJ1 GLY 261 HA3 0.02 0.00 0.51 -0.51 4.01 4.03 2d3bJ1 GLY 262 H 0.03 0.36 0.11 -0.55 8.43 8.38 2d3bJ1 GLY 262 HA2 0.01 0.13 0.80 -0.51 4.01 4.44 2d3bJ1 GLY 262 HA3 0.01 0.31 0.48 -0.51 4.01 4.30 2d3bJ1 TYR 263 H 0.15 0.61 0.11 -0.55 8.29 8.61 2d3bJ1 TYR 263 HA -0.03 0.02 0.34 -0.75 4.56 4.14 2d3bJ1 TYR 263 HB2 -0.01 0.05 -0.09 -0.04 3.06 2.97 2d3bJ1 TYR 263 HB3 -0.00 -0.00 0.05 -0.04 2.98 2.98 2d3bJ1 TYR 263 HD2 -0.01 -0.01 0.03 -0.04 7.15 7.12 2d3bJ1 TYR 263 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.79 2d3bJ1 GLU 264 H 0.02 0.24 -0.51 -0.55 8.60 7.81 2d3bJ1 GLU 264 HA -0.16 0.09 0.69 -0.75 4.29 4.16 2d3bJ1 GLU 264 HB2 -0.02 0.17 0.06 -0.04 2.09 2.25 2d3bJ1 GLU 264 HB3 -0.05 -0.00 0.01 -0.04 1.99 1.91 2d3bJ1 GLU 264 HG2 -0.02 -0.03 -0.00 -0.04 2.34 2.25 2d3bJ1 GLU 264 HG3 -0.03 0.03 0.02 -0.04 2.34 2.33 2d3bJ1 VAL 265 H -0.01 0.28 -0.15 -0.55 8.24 7.81 2d3bJ1 VAL 265 HA -0.03 0.07 0.43 -0.75 4.13 3.84 2d3bJ1 VAL 265 HB 0.01 0.05 -0.04 -0.04 2.12 2.10 2d3bJ1 VAL 265 HG13 0.01 -0.01 0.01 -0.04 0.97 0.93 2d3bJ1 VAL 265 HG23 -0.01 0.01 0.08 -0.04 0.95 0.99 2d3bJ1 ILE 266 H 0.01 0.47 -0.17 -0.55 8.25 8.01 2d3bJ1 ILE 266 HA -0.02 0.06 0.49 -0.75 4.18 3.96 2d3bJ1 ILE 266 HB 0.13 0.08 0.06 -0.04 1.89 2.12 2d3bJ1 ILE 266 HG12 0.23 -0.03 -0.08 -0.04 1.49 1.56 2d3bJ1 ILE 266 HG13 0.10 0.19 -0.06 -0.04 1.21 1.40 2d3bJ1 ILE 266 HG23 -0.06 -0.01 -0.22 -0.04 0.93 0.60 2d3bJ1 ILE 266 HD13 0.15 0.00 -0.32 -0.04 0.88 0.67 2d3bJ1 LYS 267 H -0.23 0.43 -0.18 -0.55 8.42 7.87 2d3bJ1 LYS 267 HA -0.55 -0.01 0.33 -0.75 4.32 3.34 2d3bJ1 LYS 267 HB2 -0.22 0.13 0.13 -0.04 1.87 1.88 2d3bJ1 LYS 267 HB3 -0.19 -0.03 -0.02 -0.04 1.79 1.51 2d3bJ1 LYS 267 HG2 -0.43 -0.06 0.02 -0.04 1.46 0.94 2d3bJ1 LYS 267 HG3 -0.58 0.20 0.12 -0.04 1.46 1.16 2d3bJ1 LYS 267 HD2 -0.22 0.01 0.03 -0.04 1.69 1.48 2d3bJ1 LYS 267 HD3 -0.04 -0.04 -0.00 -0.04 1.68 1.56 2d3bJ1 LYS 267 HE2 -0.26 -0.04 -0.02 -0.04 2.99 2.63 2d3bJ1 LYS 267 HE3 -1.00 0.07 -0.03 -0.04 2.99 1.99 2d3bJ1 ALA 268 H -0.13 0.42 -0.37 -0.55 8.40 7.77 2d3bJ1 ALA 268 HA -0.07 -0.01 0.38 -0.75 4.34 3.89 2d3bJ1 ALA 268 HB3 -0.04 0.05 0.08 -0.04 1.41 1.46 2d3bJ1 ALA 269 H -0.10 0.40 -0.31 -0.55 8.40 7.85 2d3bJ1 ALA 269 HA 0.04 0.11 0.49 -0.75 4.34 4.23 2d3bJ1 ALA 269 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 2d3bJ1 ILE 270 H -0.40 0.73 -0.01 -0.55 8.25 8.03 2d3bJ1 ILE 270 HA -0.26 -0.02 0.31 -0.75 4.18 3.46 2d3bJ1 ILE 270 HB -0.68 0.11 0.10 -0.04 1.89 1.39 2d3bJ1 ILE 270 HG12 -0.72 -0.05 -0.06 -0.04 1.49 0.61 2d3bJ1 ILE 270 HG13 -0.92 0.15 -0.03 -0.04 1.21 0.37 2d3bJ1 ILE 270 HG23 -0.64 -0.02 -0.18 -0.04 0.93 0.05 2d3bJ1 ILE 270 HD13 -0.93 -0.03 -0.18 -0.04 0.88 -0.31 2d3bJ1 GLU 271 H -0.19 0.67 -0.30 -0.55 8.60 8.24 2d3bJ1 GLU 271 HA -0.07 -0.06 0.34 -0.75 4.29 3.75 2d3bJ1 GLU 271 HB2 -0.08 0.18 0.13 -0.04 2.09 2.28 2d3bJ1 GLU 271 HB3 -0.04 0.16 0.10 -0.04 1.99 2.18 2d3bJ1 GLU 271 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.26 2d3bJ1 GLU 271 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 2d3bJ1 LYS 272 H -0.00 0.49 -0.14 -0.55 8.42 8.21 2d3bJ1 LYS 272 HA 0.21 -0.05 0.44 -0.75 4.32 4.16 2d3bJ1 LYS 272 HB2 0.13 0.14 0.15 -0.04 1.87 2.25 2d3bJ1 LYS 272 HB3 0.42 0.03 0.09 -0.04 1.79 2.28 2d3bJ1 LYS 272 HG2 0.12 -0.17 0.06 -0.04 1.46 1.43 2d3bJ1 LYS 272 HG3 0.07 0.29 0.19 -0.04 1.46 1.97 2d3bJ1 LYS 272 HD2 0.17 0.05 0.10 -0.04 1.69 1.97 2d3bJ1 LYS 272 HD3 0.31 0.06 -0.01 -0.04 1.68 2.00 2d3bJ1 LYS 272 HE2 0.01 -0.16 0.00 -0.04 2.99 2.80 2d3bJ1 LYS 272 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.94 2d3bJ1 LEU 273 H -0.06 0.49 -0.28 -0.55 8.37 7.97 2d3bJ1 LEU 273 HA -0.18 0.01 0.31 -0.75 4.35 3.74 2d3bJ1 LEU 273 HB2 0.02 0.16 0.14 -0.04 1.64 1.92 2d3bJ1 LEU 273 HB3 0.17 -0.09 -0.07 -0.04 1.64 1.61 2d3bJ1 LEU 273 HG 0.13 0.14 -0.10 -0.04 1.64 1.77 2d3bJ1 LEU 273 HD13 0.36 -0.03 -0.12 -0.04 0.93 1.09 2d3bJ1 LEU 273 HD23 0.18 -0.02 -0.06 -0.04 0.89 0.96 2d3bJ1 LYS 274 H -0.40 0.53 -0.20 -0.55 8.42 7.79 2d3bJ1 LYS 274 HA -1.58 -0.02 0.42 -0.75 4.32 2.39 2d3bJ1 LYS 274 HB2 -0.82 -0.00 0.04 -0.04 1.87 1.05 2d3bJ1 LYS 274 HB3 -0.31 0.20 0.11 -0.04 1.79 1.75 2d3bJ1 LYS 274 HG2 -0.21 -0.00 -0.16 -0.04 1.46 1.04 2d3bJ1 LYS 274 HG3 -0.46 -0.07 0.04 -0.04 1.46 0.92 2d3bJ1 LYS 274 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.69 2d3bJ1 LYS 274 HD3 0.10 -0.02 -0.05 -0.04 1.68 1.67 2d3bJ1 LYS 274 HE2 -0.04 0.10 -0.01 -0.04 2.99 3.00 2d3bJ1 LYS 274 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2d3bJ1 LEU 275 H -0.15 0.40 -0.30 -0.55 8.37 7.77 2d3bJ1 LEU 275 HA -0.06 0.02 0.39 -0.75 4.35 3.95 2d3bJ1 LEU 275 HB2 0.15 0.18 0.10 -0.04 1.64 2.03 2d3bJ1 LEU 275 HB3 0.15 -0.08 0.09 -0.04 1.64 1.76 2d3bJ1 LEU 275 HG 0.04 0.25 0.12 -0.04 1.64 2.01 2d3bJ1 LEU 275 HD13 0.22 -0.02 0.01 -0.04 0.93 1.10 2d3bJ1 LEU 275 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.82 2d3bJ1 ARG 276 H -0.29 0.36 -0.35 -0.55 8.46 7.63 2d3bJ1 ARG 276 HA -0.26 0.12 0.81 -0.75 4.34 4.26 2d3bJ1 ARG 276 HB2 -0.68 0.11 0.05 -0.04 1.90 1.33 2d3bJ1 ARG 276 HB3 -0.55 -0.11 0.11 -0.04 1.80 1.21 2d3bJ1 ARG 276 HG2 -0.70 0.00 -0.20 -0.04 1.67 0.74 2d3bJ1 ARG 276 HG3 -1.02 0.17 -0.06 -0.04 1.67 0.72 2d3bJ1 ARG 276 HD2 -3.19 0.00 -0.05 -0.04 3.22 -0.06 2d3bJ1 ARG 276 HD3 -1.17 0.02 -0.01 -0.04 3.22 2.02 2d3bJ1 HIS 277 H -0.10 0.36 -0.34 -0.55 8.41 7.78 2d3bJ1 HIS 277 HA -0.06 0.02 0.43 -0.75 4.63 4.27 2d3bJ1 HIS 277 HB2 -0.02 0.08 0.17 -0.04 3.26 3.45 2d3bJ1 HIS 277 HB3 -0.02 -0.00 0.11 -0.04 3.20 3.24 2d3bJ1 HIS 277 HD2 0.05 -0.07 -0.23 -0.04 6.97 6.68 2d3bJ1 HIS 277 HE1 0.12 0.05 -0.04 -0.04 7.75 7.83 2d3bJ1 LYS 278 H 0.06 0.20 -0.20 -0.55 8.42 7.92 2d3bJ1 LYS 278 HA 0.04 0.07 0.31 -0.75 4.32 3.98 2d3bJ1 LYS 278 HB2 0.03 0.05 0.10 -0.04 1.87 2.01 2d3bJ1 LYS 278 HB3 -0.02 0.00 0.03 -0.04 1.79 1.76 2d3bJ1 LYS 278 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.42 2d3bJ1 LYS 278 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 2d3bJ1 LYS 278 HD2 0.10 0.03 0.03 -0.04 1.69 1.81 2d3bJ1 LYS 278 HD3 0.05 0.01 0.03 -0.04 1.68 1.72 2d3bJ1 LYS 278 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 2d3bJ1 LYS 278 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 2d3bJ1 GLU 279 H -0.12 0.25 -0.27 -0.55 8.60 7.91 2d3bJ1 GLU 279 HA -0.06 0.07 0.41 -0.75 4.29 3.96 2d3bJ1 GLU 279 HB2 -0.06 -0.01 0.06 -0.04 2.09 2.04 2d3bJ1 GLU 279 HB3 -0.06 -0.03 0.04 -0.04 1.99 1.90 2d3bJ1 GLU 279 HG2 -0.20 0.26 0.10 -0.04 2.34 2.45 2d3bJ1 GLU 279 HG3 -0.19 -0.01 0.00 -0.04 2.34 2.10 2d3bJ1 HIS 280 H -0.13 0.53 -0.11 -0.55 8.41 8.15 2d3bJ1 HIS 280 HA -0.33 0.05 0.67 -0.75 4.63 4.27 2d3bJ1 HIS 280 HB2 -0.36 0.16 0.15 -0.04 3.26 3.17 2d3bJ1 HIS 280 HB3 -0.96 -0.05 -0.05 -0.04 3.20 2.10 2d3bJ1 HIS 280 HD2 -0.18 -0.04 -0.14 -0.04 6.97 6.56 2d3bJ1 HIS 280 HE1 0.04 -0.01 -0.06 -0.04 7.75 7.68 2d3bJ1 ILE 281 H -0.33 0.71 0.07 -0.55 8.25 8.15 2d3bJ1 ILE 281 HA -0.20 0.01 0.41 -0.75 4.18 3.64 2d3bJ1 ILE 281 HB -0.17 0.16 0.12 -0.04 1.89 1.95 2d3bJ1 ILE 281 HG12 -0.65 -0.00 0.06 -0.04 1.49 0.86 2d3bJ1 ILE 281 HG13 -0.37 0.12 0.01 -0.04 1.21 0.93 2d3bJ1 ILE 281 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2d3bJ1 ILE 281 HD13 -0.03 -0.02 0.03 -0.04 0.88 0.82 2d3bJ1 ALA 282 H -0.09 0.25 -0.49 -0.55 8.40 7.52 2d3bJ1 ALA 282 HA -0.01 0.00 0.31 -0.75 4.34 3.89 2d3bJ1 ALA 282 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 2d3bJ1 ALA 283 H -0.05 0.48 -0.37 -0.55 8.40 7.91 2d3bJ1 ALA 283 HA 0.05 0.12 0.87 -0.75 4.34 4.63 2d3bJ1 ALA 283 HB3 0.03 -0.00 0.08 -0.04 1.41 1.47 2d3bJ1 TYR 284 H 0.12 0.39 -0.13 -0.55 8.29 8.12 2d3bJ1 TYR 284 HA -0.04 0.02 0.49 -0.75 4.56 4.28 2d3bJ1 TYR 284 HB2 -0.02 0.12 0.12 -0.04 3.06 3.24 2d3bJ1 TYR 284 HB3 -0.01 -0.09 0.15 -0.04 2.98 3.00 2d3bJ1 TYR 284 HD2 -0.03 -0.05 -0.32 -0.04 7.15 6.70 2d3bJ1 TYR 284 HE2 -0.11 -0.04 -0.06 -0.04 6.85 6.60 2d3bJ1 GLY 285 H 0.09 0.14 -0.86 -0.55 8.43 7.25 2d3bJ1 GLY 285 HA2 0.04 0.02 0.29 -0.51 4.01 3.85 2d3bJ1 GLY 285 HA3 0.03 0.09 0.44 -0.51 4.01 4.07 2d3bJ1 GLU 286 H 0.04 0.16 0.11 -0.55 8.60 8.37 2d3bJ1 GLU 286 HA 0.04 0.10 0.60 -0.75 4.29 4.27 2d3bJ1 GLU 286 HB2 0.04 -0.03 0.07 -0.04 2.09 2.12 2d3bJ1 GLU 286 HB3 0.04 0.06 0.09 -0.04 1.99 2.13 2d3bJ1 GLU 286 HG2 0.04 -0.01 0.14 -0.04 2.34 2.48 2d3bJ1 GLU 286 HG3 0.04 0.01 -0.05 -0.04 2.34 2.29 2d3bJ1 GLY 287 H 0.04 0.13 0.18 -0.55 8.43 8.24 2d3bJ1 GLY 287 HA2 0.04 0.02 0.37 -0.51 4.01 3.93 2d3bJ1 GLY 287 HA3 0.04 0.22 0.76 -0.51 4.01 4.51 2d3bJ1 ASN 288 H 0.05 0.27 -0.09 -0.55 8.53 8.21 2d3bJ1 ASN 288 HA 0.05 0.07 0.18 -0.75 4.76 4.30 2d3bJ1 ASN 288 HB2 0.06 0.35 0.10 -0.04 2.88 3.35 2d3bJ1 ASN 288 HB3 0.06 -0.01 0.02 -0.04 2.79 2.82 2d3bJ1 ASN 288 HD21 0.11 0.35 0.16 -0.04 7.03 7.61 2d3bJ1 ASN 288 HD22 0.13 0.02 0.05 -0.04 7.74 7.89 2d3bJ1 GLU 289 H 0.05 0.02 -0.34 -0.55 8.60 7.78 2d3bJ1 GLU 289 HA 0.05 0.09 0.35 -0.75 4.29 4.02 2d3bJ1 GLU 289 HB2 0.04 0.04 -0.09 -0.04 2.09 2.04 2d3bJ1 GLU 289 HB3 0.04 0.02 0.06 -0.04 1.99 2.07 2d3bJ1 GLU 289 HG2 0.04 0.03 0.00 -0.04 2.34 2.37 2d3bJ1 GLU 289 HG3 0.04 -0.00 0.03 -0.04 2.34 2.36 2d3bJ1 ARG 290 H 0.05 0.43 -0.30 -0.55 8.46 8.08 2d3bJ1 ARG 290 HA 0.05 0.06 0.38 -0.75 4.34 4.08 2d3bJ1 ARG 290 HB2 0.04 0.08 -0.01 -0.04 1.90 1.97 2d3bJ1 ARG 290 HB3 0.05 0.01 0.05 -0.04 1.80 1.87 2d3bJ1 ARG 290 HG2 0.04 -0.05 -0.05 -0.04 1.67 1.57 2d3bJ1 ARG 290 HG3 0.04 -0.03 0.05 -0.04 1.67 1.69 2d3bJ1 ARG 290 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 2d3bJ1 ARG 290 HD3 0.04 -0.07 0.01 -0.04 3.22 3.15 2d3bJ1 ARG 291 H 0.06 0.29 -0.36 -0.55 8.46 7.89 2d3bJ1 ARG 291 HA 0.07 0.15 0.62 -0.75 4.34 4.42 2d3bJ1 ARG 291 HB2 0.05 -0.03 -0.12 -0.04 1.90 1.75 2d3bJ1 ARG 291 HB3 0.06 0.02 0.12 -0.04 1.80 1.96 2d3bJ1 ARG 291 HG2 0.08 -0.01 -0.39 -0.04 1.67 1.31 2d3bJ1 ARG 291 HG3 0.07 -0.06 -0.02 -0.04 1.67 1.61 2d3bJ1 ARG 291 HD2 0.06 -0.07 -0.32 -0.04 3.22 2.85 2d3bJ1 ARG 291 HD3 0.04 0.11 -0.01 -0.04 3.22 3.32 2d3bJ1 LEU 292 H 0.07 0.47 0.08 -0.55 8.37 8.45 2d3bJ1 LEU 292 HA 0.08 0.01 0.37 -0.75 4.35 4.06 2d3bJ1 LEU 292 HB2 0.08 -0.07 0.19 -0.04 1.64 1.81 2d3bJ1 LEU 292 HB3 0.09 0.22 0.05 -0.04 1.64 1.95 2d3bJ1 LEU 292 HG 0.09 -0.04 0.06 -0.04 1.64 1.70 2d3bJ1 LEU 292 HD13 0.11 0.03 0.04 -0.04 0.93 1.07 2d3bJ1 LEU 292 HD23 0.10 0.04 0.00 -0.04 0.89 0.99 2d3bJ1 THR 293 H 0.07 0.25 0.17 -0.55 8.28 8.23 2d3bJ1 THR 293 HA 0.05 0.17 0.87 -0.75 4.39 4.72 2d3bJ1 THR 293 HB 0.05 -0.08 0.08 -0.04 4.32 4.32 2d3bJ1 THR 293 HG23 0.07 0.05 -0.39 -0.04 1.22 0.92 2d3bJ1 GLY 294 H 0.04 0.13 -0.35 -0.55 8.43 7.70 2d3bJ1 GLY 294 HA2 0.01 0.10 0.23 -0.51 4.01 3.84 2d3bJ1 GLY 294 HA3 0.00 0.07 0.65 -0.51 4.01 4.22 2d3bJ1 ARG 295 H -0.01 0.09 -0.59 -0.55 8.46 7.40 2d3bJ1 ARG 295 HA -0.11 0.12 0.77 -0.75 4.34 4.37 2d3bJ1 ARG 295 HB2 -0.12 0.05 -0.02 -0.04 1.90 1.77 2d3bJ1 ARG 295 HB3 -0.58 0.04 -0.03 -0.04 1.80 1.18 2d3bJ1 ARG 295 HG2 -0.23 -0.04 0.04 -0.04 1.67 1.39 2d3bJ1 ARG 295 HG3 -0.12 0.02 -0.04 -0.04 1.67 1.49 2d3bJ1 ARG 295 HD2 -0.18 0.00 -0.02 -0.04 3.22 2.97 2d3bJ1 ARG 295 HD3 -0.10 -0.01 -0.02 -0.04 3.22 3.04 2d3bJ1 HIS 296 H -0.24 0.11 0.09 -0.55 8.41 7.83 2d3bJ1 HIS 296 HA 0.00 -0.01 0.27 -0.75 4.63 4.14 2d3bJ1 HIS 296 HB2 0.03 0.25 -0.06 -0.04 3.26 3.45 2d3bJ1 HIS 296 HB3 0.04 -0.05 0.14 -0.04 3.20 3.28 2d3bJ1 HIS 296 HD2 -0.01 -0.03 -0.09 -0.04 6.97 6.79 2d3bJ1 HIS 296 HE1 -0.03 0.10 -0.02 -0.04 7.75 7.75 2d3bJ1 GLU 297 H 0.01 -0.00 -0.19 -0.55 8.60 7.88 2d3bJ1 GLU 297 HA 0.02 -0.03 0.07 -0.75 4.29 3.59 2d3bJ1 GLU 297 HB2 0.07 0.21 0.02 -0.04 2.09 2.35 2d3bJ1 GLU 297 HB3 0.04 0.01 0.13 -0.04 1.99 2.13 2d3bJ1 GLU 297 HG2 -0.00 -0.06 -0.07 -0.04 2.34 2.17 2d3bJ1 GLU 297 HG3 0.02 -0.14 -0.24 -0.04 2.34 1.94 2d3bJ1 THR 298 H 0.04 0.12 -0.42 -0.55 8.28 7.48 2d3bJ1 THR 298 HA 0.05 0.25 0.57 -0.75 4.39 4.51 2d3bJ1 THR 298 HB 0.08 0.00 -0.01 -0.04 4.32 4.35 2d3bJ1 THR 298 HG23 0.11 0.06 -0.27 -0.04 1.22 1.08 2d3bJ1 ALA 299 H 0.04 0.23 -0.07 -0.55 8.40 8.05 2d3bJ1 ALA 299 HA 0.01 0.21 0.86 -0.75 4.34 4.66 2d3bJ1 ALA 299 HB3 -0.00 -0.01 -0.24 -0.04 1.41 1.12 2d3bJ1 ASP 300 H 0.02 0.11 0.01 -0.55 8.40 7.98 2d3bJ1 ASP 300 HA 0.05 0.07 -0.02 -0.75 4.63 3.98 2d3bJ1 ASP 300 HB2 0.02 0.10 -0.06 -0.04 2.71 2.73 2d3bJ1 ASP 300 HB3 0.02 -0.05 0.04 -0.04 2.70 2.66 2d3bJ1 ILE 301 H 0.07 0.31 0.13 -0.55 8.25 8.22 2d3bJ1 ILE 301 HA 0.15 0.12 0.30 -0.75 4.18 3.99 2d3bJ1 ILE 301 HB 0.09 -0.04 -0.12 -0.04 1.89 1.79 2d3bJ1 ILE 301 HG12 0.07 0.16 0.17 -0.04 1.49 1.85 2d3bJ1 ILE 301 HG13 0.07 -0.11 0.25 -0.04 1.21 1.38 2d3bJ1 ILE 301 HG23 0.07 -0.01 0.00 -0.04 0.93 0.95 2d3bJ1 ILE 301 HD13 0.05 -0.02 0.05 -0.04 0.88 0.92 2d3bJ1 ASN 302 H 0.08 -0.04 -0.29 -0.55 8.53 7.73 2d3bJ1 ASN 302 HA 0.12 0.13 0.43 -0.75 4.76 4.69 2d3bJ1 ASN 302 HB2 0.04 -0.04 -0.01 -0.04 2.88 2.83 2d3bJ1 ASN 302 HB3 0.04 0.00 0.00 -0.04 2.79 2.80 2d3bJ1 ASN 302 HD21 0.04 0.03 -0.00 -0.04 7.03 7.05 2d3bJ1 ASN 302 HD22 0.04 -0.01 0.00 -0.04 7.74 7.73 2d3bJ1 THR 303 H 0.02 0.05 -0.22 -0.55 8.28 7.59 2d3bJ1 THR 303 HA -0.04 0.15 0.88 -0.75 4.39 4.63 2d3bJ1 THR 303 HB -0.01 0.05 -0.02 -0.04 4.32 4.30 2d3bJ1 THR 303 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 2d3bJ1 PHE 304 H -0.01 0.16 0.14 -0.55 8.34 8.07 2d3bJ1 PHE 304 HA -0.14 0.20 0.82 -0.75 4.62 4.75 2d3bJ1 PHE 304 HB2 -0.54 0.06 0.07 -0.04 3.15 2.70 2d3bJ1 PHE 304 HB3 -0.12 -0.02 0.14 -0.04 3.06 3.02 2d3bJ1 PHE 304 HD2 0.25 -0.02 -0.21 -0.04 7.28 7.26 2d3bJ1 PHE 304 HE2 0.23 -0.03 -0.21 -0.04 7.38 7.34 2d3bJ1 PHE 304 HZ 0.05 -0.02 -0.11 -0.04 7.32 7.20 2d3bJ1 SER 305 H -0.51 0.19 0.17 -0.55 8.46 7.76 2d3bJ1 SER 305 HA 0.05 0.21 0.63 -0.75 4.49 4.63 2d3bJ1 SER 305 HB2 -0.09 -0.02 0.07 -0.04 3.95 3.88 2d3bJ1 SER 305 HB3 -0.05 0.11 -0.07 -0.04 3.93 3.88 2d3bJ1 TRP 306 H -0.14 0.31 0.18 -0.55 7.97 7.77 2d3bJ1 TRP 306 HA -0.08 0.21 0.48 -0.75 4.62 4.47 2d3bJ1 TRP 306 HB2 0.01 0.06 0.04 -0.04 3.23 3.30 2d3bJ1 TRP 306 HB3 -0.04 0.08 -0.02 -0.04 3.23 3.22 2d3bJ1 TRP 306 HD1 0.27 0.00 -0.20 -0.04 7.22 7.26 2d3bJ1 TRP 306 HE1 0.06 0.02 -0.07 -0.04 10.20 10.17 2d3bJ1 TRP 306 HE3 0.05 0.15 -0.26 -0.04 7.59 7.49 2d3bJ1 TRP 306 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.35 2d3bJ1 TRP 306 HZ3 0.11 -0.01 -0.16 -0.04 7.13 7.03 2d3bJ1 TRP 306 HH2 -0.01 0.00 -0.06 -0.04 7.19 7.08 2d3bJ1 GLY 307 H 0.20 0.43 0.25 -0.55 8.43 8.77 2d3bJ1 GLY 307 HA2 -0.27 0.21 0.75 -0.51 4.01 4.18 2d3bJ1 GLY 307 HA3 -0.06 -0.06 0.34 -0.51 4.01 3.72 2d3bJ1 VAL 308 H 0.01 0.10 0.14 -0.55 8.24 7.94 2d3bJ1 VAL 308 HA 0.18 0.31 1.00 -0.75 4.13 4.86 2d3bJ1 VAL 308 HB 0.05 -0.07 0.19 -0.04 2.12 2.25 2d3bJ1 VAL 308 HG13 0.04 0.06 -0.09 -0.04 0.97 0.95 2d3bJ1 VAL 308 HG23 0.19 0.03 -0.04 -0.04 0.95 1.08 2d3bJ1 ALA 309 H 0.02 0.12 0.09 -0.55 8.40 8.09 2d3bJ1 ALA 309 HA 0.04 0.23 0.73 -0.75 4.34 4.58 2d3bJ1 ALA 309 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2d3bJ1 ASN 310 H 0.04 0.09 -0.83 -0.55 8.53 7.28 2d3bJ1 ASN 310 HA -0.00 0.11 0.40 -0.75 4.76 4.51 2d3bJ1 ASN 310 HB2 -0.02 -0.06 -0.04 -0.04 2.88 2.72 2d3bJ1 ASN 310 HB3 0.00 0.00 0.00 -0.04 2.79 2.76 2d3bJ1 ASN 310 HD21 -0.04 0.11 -0.27 -0.04 7.03 6.79 2d3bJ1 ASN 310 HD22 -0.05 -0.01 -0.21 -0.04 7.74 7.43 2d3bJ1 ARG 311 H -0.01 0.23 0.19 -0.55 8.46 8.31 2d3bJ1 ARG 311 HA -0.01 0.22 0.58 -0.75 4.34 4.37 2d3bJ1 ARG 311 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.90 2d3bJ1 ARG 311 HB3 0.00 0.06 0.04 -0.04 1.80 1.86 2d3bJ1 ARG 311 HG2 -0.00 0.08 -0.03 -0.04 1.67 1.68 2d3bJ1 ARG 311 HG3 0.01 -0.04 -0.14 -0.04 1.67 1.46 2d3bJ1 ARG 311 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2d3bJ1 ARG 311 HD3 0.03 0.05 -0.03 -0.04 3.22 3.22 2d3bJ1 GLY 312 H -0.02 -0.04 -0.23 -0.55 8.43 7.60 2d3bJ1 GLY 312 HA2 -0.01 0.20 0.39 -0.51 4.01 4.09 2d3bJ1 GLY 312 HA3 -0.02 -0.04 0.20 -0.51 4.01 3.64 2d3bJ1 ALA 313 H -0.01 0.16 -0.78 -0.55 8.40 7.22 2d3bJ1 ALA 313 HA -0.04 0.11 0.45 -0.75 4.34 4.10 2d3bJ1 ALA 313 HB3 0.00 0.01 -0.16 -0.04 1.41 1.22 2d3bJ1 SER 314 H -0.13 0.06 0.01 -0.55 8.46 7.85 2d3bJ1 SER 314 HA -0.02 0.13 0.48 -0.75 4.49 4.33 2d3bJ1 SER 314 HB2 -0.65 0.05 0.32 -0.04 3.95 3.63 2d3bJ1 SER 314 HB3 -0.23 0.01 0.07 -0.04 3.93 3.74 2d3bJ1 VAL 315 H -0.04 0.28 0.22 -0.55 8.24 8.15 2d3bJ1 VAL 315 HA 0.14 0.27 0.92 -0.75 4.13 4.71 2d3bJ1 VAL 315 HB 0.14 -0.04 0.10 -0.04 2.12 2.28 2d3bJ1 VAL 315 HG13 0.23 -0.00 -0.16 -0.04 0.97 0.99 2d3bJ1 VAL 315 HG23 0.21 -0.01 -0.11 -0.04 0.95 1.00 2d3bJ1 ARG 316 H 0.19 0.55 0.30 -0.55 8.46 8.95 2d3bJ1 ARG 316 HA 0.19 0.12 0.85 -0.75 4.34 4.76 2d3bJ1 ARG 316 HB2 0.07 0.21 -0.15 -0.04 1.90 1.99 2d3bJ1 ARG 316 HB3 0.07 0.02 -0.04 -0.04 1.80 1.82 2d3bJ1 ARG 316 HG2 0.10 -0.13 -0.38 -0.04 1.67 1.22 2d3bJ1 ARG 316 HG3 0.09 0.22 -0.21 -0.04 1.67 1.73 2d3bJ1 ARG 316 HD2 0.04 -0.04 -0.57 -0.04 3.22 2.61 2d3bJ1 ARG 316 HD3 0.03 0.05 -0.23 -0.04 3.22 3.03 2d3bJ1 VAL 317 H 0.22 0.50 0.28 -0.55 8.24 8.69 2d3bJ1 VAL 317 HA 0.14 0.13 1.09 -0.75 4.13 4.74 2d3bJ1 VAL 317 HB 0.24 -0.01 0.16 -0.04 2.12 2.47 2d3bJ1 VAL 317 HG13 0.01 0.05 -0.18 -0.04 0.97 0.81 2d3bJ1 VAL 317 HG23 0.17 -0.00 -0.15 -0.04 0.95 0.92 2d3bJ1 GLY 318 H -0.04 0.18 0.09 -0.55 8.43 8.12 2d3bJ1 GLY 318 HA2 0.02 0.07 0.21 -0.51 4.01 3.79 2d3bJ1 GLY 318 HA3 -0.06 -0.01 0.31 -0.51 4.01 3.74 2d3bJ1 ARG 319 H 0.00 0.17 0.12 -0.55 8.46 8.20 2d3bJ1 ARG 319 HA -0.02 0.09 0.50 -0.75 4.34 4.16 2d3bJ1 ARG 319 HB2 -0.00 -0.02 0.15 -0.04 1.90 1.99 2d3bJ1 ARG 319 HB3 -0.01 0.06 -0.01 -0.04 1.80 1.80 2d3bJ1 ARG 319 HG2 0.01 -0.02 0.06 -0.04 1.67 1.67 2d3bJ1 ARG 319 HG3 0.01 0.06 0.05 -0.04 1.67 1.74 2d3bJ1 ARG 319 HD2 0.00 0.04 0.04 -0.04 3.22 3.26 2d3bJ1 ARG 319 HD3 0.00 -0.01 0.08 -0.04 3.22 3.26 2d3bJ1 GLU 320 H -0.04 0.07 -0.16 -0.55 8.60 7.93 2d3bJ1 GLU 320 HA -0.04 0.10 0.32 -0.75 4.29 3.92 2d3bJ1 GLU 320 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 2d3bJ1 GLU 320 HB3 -0.06 0.00 0.01 -0.04 1.99 1.91 2d3bJ1 GLU 320 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.28 2d3bJ1 GLU 320 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 2d3bJ1 THR 321 H -0.16 0.07 -0.25 -0.55 8.28 7.39 2d3bJ1 THR 321 HA -0.15 0.28 0.55 -0.75 4.39 4.31 2d3bJ1 THR 321 HB -0.20 0.12 -0.00 -0.04 4.32 4.19 2d3bJ1 THR 321 HG23 -0.53 -0.05 0.07 -0.04 1.22 0.67 2d3bJ1 GLU 322 H -0.19 0.36 -0.39 -0.55 8.60 7.84 2d3bJ1 GLU 322 HA -0.88 0.07 0.61 -0.75 4.29 3.34 2d3bJ1 GLU 322 HB2 -0.19 0.06 0.04 -0.04 2.09 1.96 2d3bJ1 GLU 322 HB3 -0.11 0.11 0.19 -0.04 1.99 2.13 2d3bJ1 GLU 322 HG2 -0.06 0.00 -0.23 -0.04 2.34 2.01 2d3bJ1 GLU 322 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.32 2d3bJ1 GLN 323 H -0.10 0.49 0.05 -0.55 8.47 8.36 2d3bJ1 GLN 323 HA -0.03 0.03 0.43 -0.75 4.36 4.04 2d3bJ1 GLN 323 HB2 -0.04 0.03 0.15 -0.04 2.15 2.26 2d3bJ1 GLN 323 HB3 -0.04 0.09 0.07 -0.04 2.02 2.10 2d3bJ1 GLN 323 HG2 -0.01 0.02 0.03 -0.04 2.40 2.40 2d3bJ1 GLN 323 HG3 -0.01 -0.04 0.07 -0.04 2.39 2.37 2d3bJ1 GLN 323 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 2d3bJ1 GLN 323 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65 2d3bJ1 ASN 324 H -0.11 0.16 -0.55 -0.55 8.53 7.49 2d3bJ1 ASN 324 HA -0.03 0.16 0.78 -0.75 4.76 4.92 2d3bJ1 ASN 324 HB2 -0.07 0.13 0.18 -0.04 2.88 3.08 2d3bJ1 ASN 324 HB3 -0.03 -0.01 0.17 -0.04 2.79 2.87 2d3bJ1 ASN 324 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.91 2d3bJ1 ASN 324 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2d3bJ1 GLY 325 H -0.11 0.39 -0.41 -0.55 8.43 7.75 2d3bJ1 GLY 325 HA2 0.04 0.03 0.36 -0.51 4.01 3.93 2d3bJ1 GLY 325 HA3 0.04 -0.01 0.41 -0.51 4.01 3.94 2d3bJ1 LYS 326 H -0.06 0.14 -0.78 -0.55 8.42 7.16 2d3bJ1 LYS 326 HA 0.00 -0.00 0.62 -0.75 4.32 4.18 2d3bJ1 LYS 326 HB2 -0.02 0.10 -0.08 -0.04 1.87 1.82 2d3bJ1 LYS 326 HB3 -0.01 0.03 -0.09 -0.04 1.79 1.68 2d3bJ1 LYS 326 HG2 -0.01 0.12 -0.09 -0.04 1.46 1.45 2d3bJ1 LYS 326 HG3 -0.02 -0.09 0.01 -0.04 1.46 1.31 2d3bJ1 LYS 326 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2d3bJ1 LYS 326 HD3 -0.02 0.13 -0.28 -0.04 1.68 1.46 2d3bJ1 LYS 326 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2d3bJ1 LYS 326 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.81 2d3bJ1 GLY 327 H -0.01 0.40 0.10 -0.55 8.43 8.37 2d3bJ1 GLY 327 HA2 -0.00 0.06 0.23 -0.51 4.01 3.79 2d3bJ1 GLY 327 HA3 -0.14 -0.07 0.61 -0.51 4.01 3.90 2d3bJ1 TYR 328 H -0.40 0.15 0.19 -0.55 8.29 7.67 2d3bJ1 TYR 328 HA 0.02 0.23 0.85 -0.75 4.56 4.91 2d3bJ1 TYR 328 HB2 -0.04 0.10 0.05 -0.04 3.06 3.14 2d3bJ1 TYR 328 HB3 0.02 0.02 -0.22 -0.04 2.98 2.76 2d3bJ1 TYR 328 HD2 0.06 0.06 -0.31 -0.04 7.15 6.91 2d3bJ1 TYR 328 HE2 0.06 0.01 -0.10 -0.04 6.85 6.77 2d3bJ1 PHE 329 H -0.03 0.47 0.36 -0.55 8.34 8.59 2d3bJ1 PHE 329 HA 0.14 0.17 0.98 -0.75 4.62 5.15 2d3bJ1 PHE 329 HB2 0.10 0.02 0.06 -0.04 3.15 3.28 2d3bJ1 PHE 329 HB3 0.07 -0.02 -0.07 -0.04 3.06 2.99 2d3bJ1 PHE 329 HD2 0.11 -0.03 -0.17 -0.04 7.28 7.15 2d3bJ1 PHE 329 HE2 0.20 0.01 -0.10 -0.04 7.38 7.45 2d3bJ1 PHE 329 HZ 0.32 0.05 -0.13 -0.04 7.32 7.51 2d3bJ1 GLU 330 H 0.35 0.57 0.31 -0.55 8.60 9.28 2d3bJ1 GLU 330 HA 0.10 0.24 0.92 -0.75 4.29 4.80 2d3bJ1 GLU 330 HB2 0.20 -0.05 -0.10 -0.04 2.09 2.10 2d3bJ1 GLU 330 HB3 0.15 0.00 0.18 -0.04 1.99 2.27 2d3bJ1 GLU 330 HG2 0.02 0.04 -0.48 -0.04 2.34 1.87 2d3bJ1 GLU 330 HG3 0.10 0.01 -0.24 -0.04 2.34 2.17 2d3bJ1 ASP 331 H 0.10 0.74 0.33 -0.55 8.40 9.02 2d3bJ1 ASP 331 HA 0.24 0.10 0.91 -0.75 4.63 5.13 2d3bJ1 ASP 331 HB2 0.30 -0.01 0.14 -0.04 2.71 3.10 2d3bJ1 ASP 331 HB3 0.13 0.03 0.32 -0.04 2.70 3.15 2d3bJ1 ARG 332 H 0.07 0.54 0.27 -0.55 8.46 8.79 2d3bJ1 ARG 332 HA -0.05 0.01 0.43 -0.75 4.34 3.98 2d3bJ1 ARG 332 HB2 -0.04 0.12 -0.00 -0.04 1.90 1.93 2d3bJ1 ARG 332 HB3 -0.34 0.00 0.10 -0.04 1.80 1.52 2d3bJ1 ARG 332 HG2 -0.24 -0.12 -0.20 -0.04 1.67 1.07 2d3bJ1 ARG 332 HG3 -0.03 0.03 -0.18 -0.04 1.67 1.46 2d3bJ1 ARG 332 HD2 -0.06 -0.08 -0.21 -0.04 3.22 2.83 2d3bJ1 ARG 332 HD3 -0.10 0.21 -0.11 -0.04 3.22 3.17 2d3bJ1 ARG 333 H 0.17 0.00 -0.34 -0.55 8.46 7.74 2d3bJ1 ARG 333 HA 0.16 0.09 0.39 -0.75 4.34 4.23 2d3bJ1 ARG 333 HB2 0.49 -0.02 0.05 -0.04 1.90 2.38 2d3bJ1 ARG 333 HB3 0.31 -0.02 0.01 -0.04 1.80 2.06 2d3bJ1 ARG 333 HG2 0.18 0.04 0.02 -0.04 1.67 1.87 2d3bJ1 ARG 333 HG3 0.17 0.09 0.10 -0.04 1.67 1.98 2d3bJ1 ARG 333 HD2 0.13 0.02 -0.00 -0.04 3.22 3.32 2d3bJ1 ARG 333 HD3 0.32 -0.06 0.01 -0.04 3.22 3.44 2d3bJ1 PRO 334 HA -0.12 0.07 0.41 -0.51 4.44 4.30 2d3bJ1 PRO 334 HB2 -0.24 0.13 -0.03 -0.04 2.28 2.09 2d3bJ1 PRO 334 HB3 -0.59 -0.05 0.07 -0.04 2.02 1.41 2d3bJ1 PRO 334 HG2 -0.29 0.09 0.07 -0.04 2.03 1.86 2d3bJ1 PRO 334 HG3 -1.11 -0.04 0.04 -0.04 2.03 0.89 2d3bJ1 PRO 334 HD2 0.01 0.18 -0.15 -0.04 3.68 3.68 2d3bJ1 PRO 334 HD3 0.03 -0.10 0.00 -0.04 3.65 3.54 2d3bJ1 ALA 335 H 0.01 0.52 0.37 -0.55 8.40 8.75 2d3bJ1 ALA 335 HA 0.01 0.15 0.79 -0.75 4.34 4.53 2d3bJ1 ALA 335 HB3 0.03 0.00 0.17 -0.04 1.41 1.57 2d3bJ1 SER 336 H -0.01 0.62 0.28 -0.55 8.46 8.80 2d3bJ1 SER 336 HA -0.08 0.02 0.08 -0.75 4.49 3.75 2d3bJ1 SER 336 HB2 0.14 0.00 0.02 -0.04 3.95 4.07 2d3bJ1 SER 336 HB3 0.00 -0.06 -0.26 -0.04 3.93 3.57 2d3bJ1 ASN 337 H -0.00 0.02 -0.40 -0.55 8.53 7.60 2d3bJ1 ASN 337 HA -0.11 0.15 0.67 -0.75 4.76 4.72 2d3bJ1 ASN 337 HB2 0.04 -0.06 0.13 -0.04 2.88 2.94 2d3bJ1 ASN 337 HB3 0.09 0.03 -0.10 -0.04 2.79 2.77 2d3bJ1 ASN 337 HD21 0.04 0.53 0.11 -0.04 7.03 7.66 2d3bJ1 ASN 337 HD22 0.05 -0.09 0.01 -0.04 7.74 7.67 2d3bJ1 MET 338 H -0.13 0.54 -0.42 -0.55 8.47 7.92 2d3bJ1 MET 338 HA -0.07 -0.05 0.44 -0.75 4.52 4.08 2d3bJ1 MET 338 HB2 -0.17 -0.01 0.00 -0.04 2.15 1.93 2d3bJ1 MET 338 HB3 -0.20 0.20 -0.00 -0.04 2.03 1.99 2d3bJ1 MET 338 HG2 -0.18 -0.01 -0.46 -0.04 2.63 1.94 2d3bJ1 MET 338 HG3 -0.28 -0.03 -0.12 -0.04 2.56 2.10 2d3bJ1 MET 338 HE3 -0.23 0.00 -0.10 -0.04 2.10 1.74 2d3bJ1 ASP 339 H -0.01 0.15 0.19 -0.55 8.40 8.18 2d3bJ1 ASP 339 HA -0.08 0.27 0.89 -0.75 4.63 4.95 2d3bJ1 ASP 339 HB2 0.21 0.19 0.21 -0.04 2.71 3.27 2d3bJ1 ASP 339 HB3 0.13 -0.12 0.27 -0.04 2.70 2.94 2d3bJ1 PRO 340 HA -0.23 0.09 0.28 -0.51 4.44 4.07 2d3bJ1 PRO 340 HB2 -0.34 -0.05 -0.05 -0.04 2.28 1.80 2d3bJ1 PRO 340 HB3 -0.38 0.12 0.01 -0.04 2.02 1.73 2d3bJ1 PRO 340 HG2 -0.81 -0.02 0.13 -0.04 2.03 1.29 2d3bJ1 PRO 340 HG3 -0.91 0.08 0.03 -0.04 2.03 1.20 2d3bJ1 PRO 340 HD2 -0.87 0.05 0.23 -0.04 3.68 3.05 2d3bJ1 PRO 340 HD3 -0.91 0.43 0.15 -0.04 3.65 3.29 2d3bJ1 TYR 341 H -0.03 0.17 -0.19 -0.55 8.29 7.68 2d3bJ1 TYR 341 HA 0.10 0.05 0.43 -0.75 4.56 4.38 2d3bJ1 TYR 341 HB2 0.20 -0.03 -0.03 -0.04 3.06 3.16 2d3bJ1 TYR 341 HB3 0.13 0.16 -0.19 -0.04 2.98 3.04 2d3bJ1 TYR 341 HD2 0.20 0.02 -0.01 -0.04 7.15 7.31 2d3bJ1 TYR 341 HE2 0.00 0.04 -0.08 -0.04 6.85 6.78 2d3bJ1 VAL 342 H 0.17 0.16 -0.24 -0.55 8.24 7.78 2d3bJ1 VAL 342 HA 0.08 0.05 0.47 -0.75 4.13 3.98 2d3bJ1 VAL 342 HB 0.08 0.08 0.23 -0.04 2.12 2.47 2d3bJ1 VAL 342 HG13 0.05 0.02 -0.06 -0.04 0.97 0.95 2d3bJ1 VAL 342 HG23 0.11 -0.01 0.07 -0.04 0.95 1.08 2d3bJ1 VAL 343 H -0.03 0.48 0.01 -0.55 8.24 8.15 2d3bJ1 VAL 343 HA -0.02 0.04 0.30 -0.75 4.13 3.70 2d3bJ1 VAL 343 HB -0.19 0.03 0.03 -0.04 2.12 1.95 2d3bJ1 VAL 343 HG13 -0.31 0.02 -0.15 -0.04 0.97 0.49 2d3bJ1 VAL 343 HG23 -0.25 0.01 -0.02 -0.04 0.95 0.65 2d3bJ1 THR 344 H -0.10 0.59 -0.13 -0.55 8.28 8.09 2d3bJ1 THR 344 HA -0.32 0.04 0.37 -0.75 4.39 3.73 2d3bJ1 THR 344 HB -0.26 0.27 0.17 -0.04 4.32 4.46 2d3bJ1 THR 344 HG23 0.11 -0.04 -0.06 -0.04 1.22 1.19 2d3bJ1 SER 345 H 0.06 0.44 -0.18 -0.55 8.46 8.24 2d3bJ1 SER 345 HA -0.26 0.04 0.46 -0.75 4.49 3.98 2d3bJ1 SER 345 HB2 -0.33 -0.06 0.09 -0.04 3.95 3.61 2d3bJ1 SER 345 HB3 -0.05 0.00 0.18 -0.04 3.93 4.03 2d3bJ1 MET 346 H -0.02 0.63 -0.02 -0.55 8.47 8.51 2d3bJ1 MET 346 HA -0.01 -0.04 0.40 -0.75 4.52 4.11 2d3bJ1 MET 346 HB2 -0.03 0.15 0.15 -0.04 2.15 2.37 2d3bJ1 MET 346 HB3 -0.13 0.07 0.01 -0.04 2.03 1.93 2d3bJ1 MET 346 HG2 0.01 -0.04 0.04 -0.04 2.63 2.60 2d3bJ1 MET 346 HG3 -0.00 -0.05 0.06 -0.04 2.56 2.52 2d3bJ1 MET 346 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 2d3bJ1 ILE 347 H 0.00 0.39 -0.51 -0.55 8.25 7.59 2d3bJ1 ILE 347 HA 0.14 0.08 0.62 -0.75 4.18 4.27 2d3bJ1 ILE 347 HB -0.01 0.16 0.09 -0.04 1.89 2.09 2d3bJ1 ILE 347 HG12 0.18 -0.05 -0.01 -0.04 1.49 1.56 2d3bJ1 ILE 347 HG13 0.03 0.05 -0.03 -0.04 1.21 1.22 2d3bJ1 ILE 347 HG23 -0.61 -0.02 -0.17 -0.04 0.93 0.09 2d3bJ1 ILE 347 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.80 2d3bJ1 ALA 348 H 0.08 0.36 -0.06 -0.55 8.40 8.24 2d3bJ1 ALA 348 HA 0.22 0.04 0.41 -0.75 4.34 4.26 2d3bJ1 ALA 348 HB3 0.21 0.03 0.13 -0.04 1.41 1.74 2d3bJ1 GLU 349 H 0.03 0.35 -0.32 -0.55 8.60 8.11 2d3bJ1 GLU 349 HA 0.06 -0.00 0.56 -0.75 4.29 4.16 2d3bJ1 GLU 349 HB2 -0.02 0.12 0.04 -0.04 2.09 2.19 2d3bJ1 GLU 349 HB3 0.03 0.06 0.05 -0.04 1.99 2.08 2d3bJ1 GLU 349 HG2 0.06 -0.08 0.06 -0.04 2.34 2.34 2d3bJ1 GLU 349 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.29 2d3bJ1 THR 350 H 0.09 0.52 -0.07 -0.55 8.28 8.27 2d3bJ1 THR 350 HA 0.03 -0.01 0.39 -0.75 4.39 4.04 2d3bJ1 THR 350 HB 0.12 0.12 0.11 -0.04 4.32 4.64 2d3bJ1 THR 350 HG23 -0.29 -0.02 -0.12 -0.04 1.22 0.75 2d3bJ1 THR 351 H 0.16 0.01 -0.98 -0.55 8.28 6.92 2d3bJ1 THR 351 HA 0.21 0.18 0.75 -0.75 4.39 4.77 2d3bJ1 THR 351 HB 0.24 0.35 0.08 -0.04 4.32 4.95 2d3bJ1 THR 351 HG23 0.40 -0.03 -0.22 -0.04 1.22 1.32 2d3bJ1 ILE 352 H 0.17 0.26 -0.04 -0.55 8.25 8.09 2d3bJ1 ILE 352 HA 0.12 0.18 0.95 -0.75 4.18 4.67 2d3bJ1 ILE 352 HB 0.13 0.06 0.22 -0.04 1.89 2.26 2d3bJ1 ILE 352 HG12 0.12 -0.01 -0.02 -0.04 1.49 1.54 2d3bJ1 ILE 352 HG13 0.21 -0.08 -0.24 -0.04 1.21 1.06 2d3bJ1 ILE 352 HG23 0.08 -0.00 -0.11 -0.04 0.93 0.85 2d3bJ1 ILE 352 HD13 0.17 -0.01 0.07 -0.04 0.88 1.07 2d3bJ1 VAL 353 H 0.12 0.13 0.22 -0.55 8.24 8.16 2d3bJ1 VAL 353 HA 0.08 0.01 0.25 -0.75 4.13 3.71 2d3bJ1 VAL 353 HB 0.12 0.02 0.14 -0.04 2.12 2.36 2d3bJ1 VAL 353 HG13 0.07 -0.02 -0.06 -0.04 0.97 0.92 2d3bJ1 VAL 353 HG23 0.06 -0.01 0.08 -0.04 0.95 1.04 2d3bJ1 TRP 354 H 0.32 0.35 -0.02 -0.55 7.97 8.07 2d3bJ1 TRP 354 HA 0.01 -0.04 0.31 -0.75 4.62 4.14 2d3bJ1 TRP 354 HB2 0.01 -0.07 -0.00 -0.04 3.23 3.12 2d3bJ1 TRP 354 HB3 0.01 0.10 0.01 -0.04 3.23 3.31 2d3bJ1 TRP 354 HD1 0.00 -0.04 -0.01 -0.04 7.22 7.13 2d3bJ1 TRP 354 HE1 -0.01 -0.03 -0.02 -0.04 10.20 10.10 2d3bJ1 TRP 354 HE3 -0.01 0.19 -0.16 -0.04 7.59 7.56 2d3bJ1 TRP 354 HZ2 -0.03 -0.02 -0.04 -0.04 7.44 7.31 2d3bJ1 TRP 354 HZ3 -0.05 0.00 0.03 -0.04 7.13 7.07 2d3bJ1 TRP 354 HH2 -0.05 -0.03 -0.02 -0.04 7.19 7.04 2d3bJ1 LYS 355 H -0.68 0.12 0.06 -0.55 8.42 7.37 2d3bJ1 LYS 355 HA -0.59 0.25 0.41 -0.75 4.32 3.64 2d3bJ1 LYS 355 HB2 -0.24 0.00 -0.01 -0.04 1.87 1.58 2d3bJ1 LYS 355 HB3 -0.30 -0.06 0.06 -0.04 1.79 1.45 2d3bJ1 LYS 355 HG2 -0.17 -0.05 0.03 -0.04 1.46 1.23 2d3bJ1 LYS 355 HG3 -0.12 0.25 -0.07 -0.04 1.46 1.48 2d3bJ1 LYS 355 HD2 -0.10 -0.08 -0.01 -0.04 1.69 1.46 2d3bJ1 LYS 355 HD3 -0.07 -0.00 -0.02 -0.04 1.68 1.55 2d3bJ1 LYS 355 HE2 -0.10 -0.07 -0.02 -0.04 2.99 2.75 2d3bJ1 LYS 355 HE3 -0.05 -0.07 -0.02 -0.04 2.99 2.81