============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. HIS 13 0.900 44.421 -30.435 9.020 -99.200 -91.000 PHE 15 1.000 45.914 -28.116 18.398 -99.200 -91.000 TRP 18 1.040 51.611 -28.734 6.557 -99.200 -91.000 TRP6 18 1.020 51.963 -28.598 8.894 -99.200 -91.000 PHE 24 1.000 59.109 -22.920 2.537 -99.200 -91.000 PHE 26 1.000 58.099 -30.933 8.917 -99.200 -91.000 TYR 28 0.840 49.097 -32.763 11.100 -99.200 -91.000 TRP 29 1.040 48.219 -36.826 8.284 -99.200 -91.000 TRP6 29 1.020 47.609 -38.248 10.075 -99.200 -91.000 TRP 39 1.040 56.785 -43.934 5.006 -99.200 -91.000 TRP6 39 1.020 56.716 -43.336 7.292 -99.200 -91.000 TYR 45 0.840 48.048 -51.624 3.502 -99.200 -91.000 TYR 48 0.840 43.000 -40.783 -2.843 -99.200 -91.000 TRP 59 1.040 28.487 -26.651 10.392 -99.200 -91.000 TRP6 59 1.020 26.509 -27.861 10.856 -99.200 -91.000 TYR 66 0.840 29.225 -33.603 0.973 -99.200 -91.000 TYR 76 0.840 32.095 -23.138 5.464 -99.200 -91.000 HIS 80 0.900 27.950 -23.018 10.881 -99.200 -91.000 HIS 84 0.900 27.688 -20.116 14.687 -99.200 -91.000 HIS 86 0.900 30.878 -19.221 8.597 -99.200 -91.000 PHE 89 1.000 26.725 -21.382 -1.277 -99.200 -91.000 TYR 93 0.840 38.441 -27.946 -1.917 -99.200 -91.000 HIS 107 0.900 39.041 -48.565 5.788 -99.200 -91.000 HIS 111 0.900 47.910 -35.752 15.602 -99.200 -91.000 TYR 135 0.840 17.977 -20.275 7.493 -99.200 -91.000 HIS 139 0.900 14.895 -18.370 6.638 -99.200 -91.000 PHE 147 1.000 24.512 -28.944 5.979 -99.200 -91.000 HIS 151 0.900 23.245 -38.210 1.414 -99.200 -91.000 HIS 152 0.900 24.012 -44.878 4.513 -99.200 -91.000 PHE 153 1.000 31.222 -40.001 2.050 -99.200 -91.000 HIS 164 0.900 37.348 -39.018 20.293 -99.200 -91.000 PHE 175 1.000 44.379 -22.717 24.437 -99.200 -91.000 PHE 179 1.000 45.850 -23.038 19.145 -99.200 -91.000 PHE 180 1.000 46.733 -18.055 17.447 -99.200 -91.000 TYR 198 0.840 58.757 -17.660 5.311 -99.200 -91.000 TYR 203 0.840 49.700 -23.844 8.777 -99.200 -91.000 PHE 205 1.000 47.125 -20.722 10.181 -99.200 -91.000 TRP 210 1.040 35.611 -17.333 10.505 -99.200 -91.000 TRP6 210 1.020 33.680 -16.517 11.602 -99.200 -91.000 PHE 220 1.000 53.102 -18.074 8.469 -99.200 -91.000 HIS 222 0.900 50.965 -7.373 11.467 -99.200 -91.000 TYR 223 0.840 47.137 -14.796 9.059 -99.200 -91.000 PHE 224 1.000 50.432 -17.831 13.549 -99.200 -91.000 TRP 233 1.040 41.967 -17.337 20.246 -99.200 -91.000 TRP6 233 1.020 42.662 -19.575 19.926 -99.200 -91.000 TYR 241 0.840 32.036 -23.864 22.617 -99.200 -91.000 TRP 254 1.040 26.078 -31.857 17.614 -99.200 -91.000 TRP6 254 1.020 26.291 -32.094 15.270 -99.200 -91.000 TYR 262 0.840 33.901 -52.581 11.156 -99.200 -91.000 TYR 263 0.840 32.443 -44.433 14.899 -99.200 -91.000 PHE 266 1.000 45.517 -47.095 17.038 -99.200 -91.000 TYR 272 0.840 58.279 -37.694 35.886 -99.200 -91.000 HIS 280 0.900 50.622 -38.688 35.161 -99.200 -91.000 TYR 281 0.840 55.677 -33.626 38.237 -99.200 -91.000 PHE 289 1.000 54.719 -24.411 22.809 -99.200 -91.000 PHE 297 1.000 46.689 -25.582 32.843 -99.200 -91.000 TYR 301 0.840 42.447 -26.750 35.078 -99.200 -91.000 TRP 312 1.040 39.738 -35.706 33.344 -99.200 -91.000 TRP6 312 1.020 39.153 -34.689 31.291 -99.200 -91.000 TYR 338 0.840 42.214 -55.418 18.601 -99.200 -91.000 TRP 347 1.040 33.880 -44.233 19.997 -99.200 -91.000 TRP6 347 1.020 35.311 -43.066 18.520 -99.200 -91.000 TYR 353 0.840 50.162 -47.895 20.432 -99.200 -91.000 HIS 357 0.900 48.301 -33.872 20.140 -99.200 -91.000 PHE 369 1.000 55.485 -44.201 16.992 -99.200 -91.000 PHE 374 1.000 50.349 -46.044 15.592 -99.200 -91.000 TYR 375 0.840 50.660 -43.415 11.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsnB1 SER 2 HA 0.01 -0.10 0.17 -0.75 4.49 3.82 2dsnB1 SER 2 HB2 0.01 0.04 0.02 -0.04 3.95 3.97 2dsnB1 SER 2 HB3 0.01 -0.06 0.02 -0.04 3.93 3.85 2dsnB1 LEU 3 H 0.01 0.06 0.08 -0.55 8.37 7.97 2dsnB1 LEU 3 HA 0.01 0.09 0.69 -0.75 4.35 4.38 2dsnB1 LEU 3 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 2dsnB1 LEU 3 HB3 0.00 0.09 0.02 -0.04 1.64 1.71 2dsnB1 LEU 3 HG 0.00 -0.05 -0.02 -0.04 1.64 1.53 2dsnB1 LEU 3 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 2dsnB1 LEU 3 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2dsnB1 ARG 4 H 0.01 0.05 0.16 -0.55 8.46 8.12 2dsnB1 ARG 4 HA 0.02 0.18 0.37 -0.75 4.34 4.16 2dsnB1 ARG 4 HB2 0.02 0.01 0.10 -0.04 1.90 1.98 2dsnB1 ARG 4 HB3 0.01 -0.10 0.15 -0.04 1.80 1.81 2dsnB1 ARG 4 HG2 0.02 -0.09 -0.18 -0.04 1.67 1.38 2dsnB1 ARG 4 HG3 0.04 0.13 0.19 -0.04 1.67 2.00 2dsnB1 ARG 4 HD2 -0.00 -0.11 0.00 -0.04 3.22 3.07 2dsnB1 ARG 4 HD3 0.01 0.02 0.00 -0.04 3.22 3.22 2dsnB1 ALA 5 H 0.02 0.79 0.43 -0.55 8.40 9.09 2dsnB1 ALA 5 HA 0.01 0.07 0.88 -0.75 4.34 4.55 2dsnB1 ALA 5 HB3 0.01 0.00 -0.21 -0.04 1.41 1.18 2dsnB1 ASN 6 H 0.04 0.34 0.28 -0.55 8.53 8.64 2dsnB1 ASN 6 HA 0.03 0.06 0.60 -0.75 4.76 4.69 2dsnB1 ASN 6 HB2 0.03 -0.17 0.15 -0.04 2.88 2.84 2dsnB1 ASN 6 HB3 0.04 0.29 -0.11 -0.04 2.79 2.97 2dsnB1 ASN 6 HD21 0.17 0.37 0.10 -0.04 7.03 7.62 2dsnB1 ASN 6 HD22 0.05 0.52 -0.08 -0.04 7.74 8.19 2dsnB1 ASP 7 H 0.02 0.13 0.12 -0.55 8.40 8.12 2dsnB1 ASP 7 HA 0.04 0.26 0.89 -0.75 4.63 5.07 2dsnB1 ASP 7 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 2dsnB1 ASP 7 HB3 0.01 -0.01 0.18 -0.04 2.70 2.84 2dsnB1 ALA 8 H 0.03 0.06 -0.13 -0.55 8.40 7.81 2dsnB1 ALA 8 HA -0.03 0.13 0.50 -0.75 4.34 4.19 2dsnB1 ALA 8 HB3 -0.29 -0.01 -0.16 -0.04 1.41 0.91 2dsnB1 PRO 9 HA 0.10 0.18 0.54 -0.51 4.44 4.76 2dsnB1 PRO 9 HB2 0.09 -0.07 -0.04 -0.04 2.28 2.22 2dsnB1 PRO 9 HB3 0.29 -0.02 0.01 -0.04 2.02 2.27 2dsnB1 PRO 9 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 2dsnB1 PRO 9 HG3 0.08 0.06 0.11 -0.04 2.03 2.24 2dsnB1 PRO 9 HD2 -0.04 0.29 0.41 -0.04 3.68 4.30 2dsnB1 PRO 9 HD3 -0.01 0.13 0.36 -0.04 3.65 4.08 2dsnB1 ILE 10 H 0.08 0.73 0.42 -0.55 8.25 8.94 2dsnB1 ILE 10 HA 0.09 0.19 0.90 -0.75 4.18 4.61 2dsnB1 ILE 10 HB -0.03 -0.00 0.12 -0.04 1.89 1.94 2dsnB1 ILE 10 HG12 0.00 -0.02 -0.08 -0.04 1.49 1.35 2dsnB1 ILE 10 HG13 0.08 0.12 -0.11 -0.04 1.21 1.27 2dsnB1 ILE 10 HG23 -0.12 -0.04 -0.19 -0.04 0.93 0.54 2dsnB1 ILE 10 HD13 -0.10 -0.00 -0.09 -0.04 0.88 0.64 2dsnB1 VAL 11 H -0.01 0.77 0.41 -0.55 8.24 8.86 2dsnB1 VAL 11 HA -0.02 0.17 1.00 -0.75 4.13 4.52 2dsnB1 VAL 11 HB -0.02 -0.00 0.06 -0.04 2.12 2.12 2dsnB1 VAL 11 HG13 -0.05 -0.02 -0.25 -0.04 0.97 0.61 2dsnB1 VAL 11 HG23 -0.03 0.01 -0.27 -0.04 0.95 0.62 2dsnB1 LEU 12 H -0.21 0.65 0.41 -0.55 8.37 8.68 2dsnB1 LEU 12 HA -0.47 0.32 0.89 -0.75 4.35 4.34 2dsnB1 LEU 12 HB2 -0.63 -0.11 0.24 -0.04 1.64 1.10 2dsnB1 LEU 12 HB3 -2.14 -0.04 0.07 -0.04 1.64 -0.51 2dsnB1 LEU 12 HG -0.48 0.14 0.01 -0.04 1.64 1.27 2dsnB1 LEU 12 HD13 -0.80 -0.03 -0.06 -0.04 0.93 0.00 2dsnB1 LEU 12 HD23 -0.93 0.01 -0.10 -0.04 0.89 -0.17 2dsnB1 LEU 13 H 0.14 0.63 0.39 -0.55 8.37 8.98 2dsnB1 LEU 13 HA 0.07 0.09 0.94 -0.75 4.35 4.70 2dsnB1 LEU 13 HB2 0.01 0.03 -0.23 -0.04 1.64 1.41 2dsnB1 LEU 13 HB3 0.09 -0.01 0.04 -0.04 1.64 1.72 2dsnB1 LEU 13 HG -0.07 0.11 -0.17 -0.04 1.64 1.46 2dsnB1 LEU 13 HD13 -0.17 -0.03 -0.08 -0.04 0.93 0.60 2dsnB1 LEU 13 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 2dsnB1 HIS 14 H -0.11 0.16 0.12 -0.55 8.41 8.04 2dsnB1 HIS 14 HA -0.12 0.02 0.51 -0.75 4.63 4.29 2dsnB1 HIS 14 HB2 -1.52 0.12 0.30 -0.04 3.26 2.12 2dsnB1 HIS 14 HB3 -1.12 -0.05 0.16 -0.04 3.20 2.14 2dsnB1 HIS 14 HD2 -0.19 0.24 0.08 -0.04 6.97 7.07 2dsnB1 HIS 14 HE1 0.02 0.14 -0.43 -0.04 7.75 7.43 2dsnB1 GLY 15 H -0.02 0.12 0.17 -0.55 8.43 8.15 2dsnB1 GLY 15 HA2 0.01 0.10 0.72 -0.51 4.01 4.33 2dsnB1 GLY 15 HA3 -0.09 -0.17 0.49 -0.51 4.01 3.73 2dsnB1 PHE 16 H -0.24 0.00 0.18 -0.55 8.34 7.73 2dsnB1 PHE 16 HA 0.23 0.52 0.58 -0.75 4.62 5.20 2dsnB1 PHE 16 HB2 0.43 0.04 0.15 -0.04 3.15 3.73 2dsnB1 PHE 16 HB3 0.24 -0.01 0.12 -0.04 3.06 3.37 2dsnB1 PHE 16 HD2 0.17 0.04 -0.19 -0.04 7.28 7.26 2dsnB1 PHE 16 HE2 0.05 0.00 -0.05 -0.04 7.38 7.34 2dsnB1 PHE 16 HZ 0.10 -0.03 -0.04 -0.04 7.32 7.31 2dsnB1 THR 17 H 0.09 0.15 -0.53 -0.55 8.28 7.43 2dsnB1 THR 17 HA 0.31 0.15 0.52 -0.75 4.39 4.61 2dsnB1 THR 17 HB 0.34 0.02 -0.13 -0.04 4.32 4.50 2dsnB1 THR 17 HG23 0.26 -0.03 -0.16 -0.04 1.22 1.26 2dsnB1 GLY 18 H 0.18 0.24 0.08 -0.55 8.43 8.38 2dsnB1 GLY 18 HA2 -1.59 -0.02 0.35 -0.51 4.01 2.24 2dsnB1 GLY 18 HA3 -1.65 0.11 0.56 -0.51 4.01 2.52 2dsnB1 TRP 19 H -1.33 0.25 0.22 -0.55 7.97 6.57 2dsnB1 TRP 19 HA -0.24 0.14 0.69 -0.75 4.62 4.46 2dsnB1 TRP 19 HB2 -0.25 -0.06 0.09 -0.04 3.23 2.96 2dsnB1 TRP 19 HB3 -0.72 0.06 -0.15 -0.04 3.23 2.38 2dsnB1 TRP 19 HD1 -0.11 0.32 -0.29 -0.04 7.22 7.09 2dsnB1 TRP 19 HE1 -0.02 0.63 0.06 -0.04 10.20 10.83 2dsnB1 TRP 19 HE3 -0.94 -0.02 -0.29 -0.04 7.59 6.30 2dsnB1 TRP 19 HZ2 0.19 0.13 -0.32 -0.04 7.44 7.40 2dsnB1 TRP 19 HZ3 -0.04 -0.05 -0.11 -0.04 7.13 6.89 2dsnB1 TRP 19 HH2 0.09 0.02 -0.10 -0.04 7.19 7.15 2dsnB1 GLY 20 H 0.15 0.08 0.14 -0.55 8.43 8.26 2dsnB1 GLY 20 HA2 0.04 0.15 0.39 -0.51 4.01 4.08 2dsnB1 GLY 20 HA3 0.10 0.02 0.34 -0.51 4.01 3.95 2dsnB1 ARG 21 H 0.05 0.17 0.15 -0.55 8.46 8.28 2dsnB1 ARG 21 HA 0.08 0.12 0.34 -0.75 4.34 4.12 2dsnB1 ARG 21 HB2 0.03 -0.02 0.12 -0.04 1.90 1.99 2dsnB1 ARG 21 HB3 0.01 0.08 0.04 -0.04 1.80 1.90 2dsnB1 ARG 21 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.67 2dsnB1 ARG 21 HG3 0.01 -0.04 0.10 -0.04 1.67 1.69 2dsnB1 ARG 21 HD2 -0.05 -0.02 0.03 -0.04 3.22 3.14 2dsnB1 ARG 21 HD3 -0.01 0.03 0.06 -0.04 3.22 3.26 2dsnB1 GLU 22 H 0.06 -0.02 -0.24 -0.55 8.60 7.86 2dsnB1 GLU 22 HA 0.04 0.26 0.77 -0.75 4.29 4.60 2dsnB1 GLU 22 HB2 0.03 -0.06 0.02 -0.04 2.09 2.04 2dsnB1 GLU 22 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 2dsnB1 GLU 22 HG2 0.02 0.02 -0.00 -0.04 2.34 2.34 2dsnB1 GLU 22 HG3 0.02 0.08 -0.01 -0.04 2.34 2.39 2dsnB1 GLU 23 H 0.12 0.27 -0.41 -0.55 8.60 8.03 2dsnB1 GLU 23 HA -0.09 0.03 0.60 -0.75 4.29 4.07 2dsnB1 GLU 23 HB2 0.21 0.16 0.01 -0.04 2.09 2.42 2dsnB1 GLU 23 HB3 -0.09 0.17 0.18 -0.04 1.99 2.21 2dsnB1 GLU 23 HG2 0.04 0.01 -0.07 -0.04 2.34 2.29 2dsnB1 GLU 23 HG3 0.10 -0.11 -0.01 -0.04 2.34 2.29 2dsnB1 MET 24 H -0.34 0.59 0.32 -0.55 8.47 8.48 2dsnB1 MET 24 HA -0.39 0.00 0.34 -0.75 4.52 3.72 2dsnB1 MET 24 HB2 -0.58 0.26 -0.23 -0.04 2.15 1.56 2dsnB1 MET 24 HB3 -0.43 0.04 0.20 -0.04 2.03 1.79 2dsnB1 MET 24 HG2 -1.18 -0.01 -0.01 -0.04 2.63 1.39 2dsnB1 MET 24 HG3 -3.31 -0.04 -0.10 -0.04 2.56 -0.93 2dsnB1 MET 24 HE3 -1.19 0.00 -0.09 -0.04 2.10 0.78 2dsnB1 PHE 25 H -0.52 0.01 -0.20 -0.55 8.34 7.08 2dsnB1 PHE 25 HA -0.02 -0.01 0.25 -0.75 4.62 4.08 2dsnB1 PHE 25 HB2 -0.06 0.27 -0.06 -0.04 3.15 3.25 2dsnB1 PHE 25 HB3 -0.02 0.01 0.19 -0.04 3.06 3.19 2dsnB1 PHE 25 HD2 -0.11 0.08 -0.14 -0.04 7.28 7.07 2dsnB1 PHE 25 HE2 -0.26 -0.02 -0.02 -0.04 7.38 7.04 2dsnB1 PHE 25 HZ -0.31 -0.05 -0.01 -0.04 7.32 6.90 2dsnB1 GLY 26 H 0.04 0.37 -0.63 -0.55 8.43 7.67 2dsnB1 GLY 26 HA2 0.08 0.11 0.24 -0.51 4.01 3.93 2dsnB1 GLY 26 HA3 0.10 0.06 0.52 -0.51 4.01 4.17 2dsnB1 PHE 27 H 0.25 0.48 -0.39 -0.55 8.34 8.13 2dsnB1 PHE 27 HA 0.07 0.04 0.45 -0.75 4.62 4.43 2dsnB1 PHE 27 HB2 0.03 0.09 0.10 -0.04 3.15 3.33 2dsnB1 PHE 27 HB3 -0.02 -0.02 0.17 -0.04 3.06 3.14 2dsnB1 PHE 27 HD2 0.12 -0.04 -0.14 -0.04 7.28 7.18 2dsnB1 PHE 27 HE2 0.10 -0.05 -0.17 -0.04 7.38 7.22 2dsnB1 PHE 27 HZ 0.03 -0.01 0.01 -0.04 7.32 7.30 2dsnB1 LYS 28 H -0.27 0.22 0.16 -0.55 8.42 7.97 2dsnB1 LYS 28 HA 0.12 0.11 0.46 -0.75 4.32 4.26 2dsnB1 LYS 28 HB2 -0.27 0.10 -0.01 -0.04 1.87 1.65 2dsnB1 LYS 28 HB3 -0.13 -0.16 -0.08 -0.04 1.79 1.38 2dsnB1 LYS 28 HG2 -0.08 0.26 0.08 -0.04 1.46 1.68 2dsnB1 LYS 28 HG3 -0.16 -0.10 0.06 -0.04 1.46 1.22 2dsnB1 LYS 28 HD2 -0.05 -0.16 0.03 -0.04 1.69 1.47 2dsnB1 LYS 28 HD3 0.04 0.10 -0.10 -0.04 1.68 1.67 2dsnB1 LYS 28 HE2 -0.06 -0.11 0.03 -0.04 2.99 2.81 2dsnB1 LYS 28 HE3 -0.01 -0.10 0.06 -0.04 2.99 2.90 2dsnB1 TYR 29 H -0.27 0.20 0.13 -0.55 8.29 7.79 2dsnB1 TYR 29 HA -0.53 0.09 0.44 -0.75 4.56 3.81 2dsnB1 TYR 29 HB2 -2.34 -0.02 0.15 -0.04 3.06 0.81 2dsnB1 TYR 29 HB3 -0.89 0.00 0.19 -0.04 2.98 2.24 2dsnB1 TYR 29 HD2 -1.54 0.01 -0.17 -0.04 7.15 5.41 2dsnB1 TYR 29 HE2 -0.80 -0.01 -0.09 -0.04 6.85 5.91 2dsnB1 TRP 30 H -0.01 0.07 -0.07 -0.55 7.97 7.41 2dsnB1 TRP 30 HA -0.37 0.19 0.68 -0.75 4.62 4.36 2dsnB1 TRP 30 HB2 -0.25 -0.05 0.19 -0.04 3.23 3.08 2dsnB1 TRP 30 HB3 -0.36 -0.01 0.11 -0.04 3.23 2.93 2dsnB1 TRP 30 HD1 -0.11 0.01 0.01 -0.04 7.22 7.08 2dsnB1 TRP 30 HE1 -0.05 -0.04 -0.27 -0.04 10.20 9.81 2dsnB1 TRP 30 HE3 -0.43 0.03 -0.05 -0.04 7.59 7.09 2dsnB1 TRP 30 HZ2 0.08 0.11 -0.16 -0.04 7.44 7.43 2dsnB1 TRP 30 HZ3 0.07 0.06 -0.15 -0.04 7.13 7.08 2dsnB1 TRP 30 HH2 0.13 0.01 -0.41 -0.04 7.19 6.88 2dsnB1 GLY 31 H -0.37 0.75 0.03 -0.55 8.43 8.30 2dsnB1 GLY 31 HA2 -0.33 -0.11 0.14 -0.51 4.01 3.20 2dsnB1 GLY 31 HA3 -0.41 0.27 0.64 -0.51 4.01 4.00 2dsnB1 GLY 32 H -0.47 0.47 -0.12 -0.55 8.43 7.77 2dsnB1 GLY 32 HA2 -1.38 0.09 0.28 -0.51 4.01 2.49 2dsnB1 GLY 32 HA3 -0.28 -0.05 0.04 -0.51 4.01 3.21 2dsnB1 VAL 33 H 0.09 0.42 0.28 -0.55 8.24 8.47 2dsnB1 VAL 33 HA 0.17 0.09 0.52 -0.75 4.13 4.15 2dsnB1 VAL 33 HB 0.13 -0.05 0.13 -0.04 2.12 2.29 2dsnB1 VAL 33 HG13 0.27 0.01 0.08 -0.04 0.97 1.29 2dsnB1 VAL 33 HG23 0.10 0.05 -0.19 -0.04 0.95 0.86 2dsnB1 ARG 34 H 0.01 0.53 -0.06 -0.55 8.46 8.39 2dsnB1 ARG 34 HA 0.13 0.07 0.63 -0.75 4.34 4.41 2dsnB1 ARG 34 HB2 0.17 0.11 0.02 -0.04 1.90 2.16 2dsnB1 ARG 34 HB3 0.29 -0.12 0.03 -0.04 1.80 1.96 2dsnB1 ARG 34 HG2 0.08 0.13 0.09 -0.04 1.67 1.94 2dsnB1 ARG 34 HG3 0.15 -0.06 0.03 -0.04 1.67 1.75 2dsnB1 ARG 34 HD2 0.10 0.07 -0.13 -0.04 3.22 3.22 2dsnB1 ARG 34 HD3 0.10 -0.12 -0.03 -0.04 3.22 3.13 2dsnB1 GLY 35 H -0.07 0.41 -0.35 -0.55 8.43 7.87 2dsnB1 GLY 35 HA2 0.03 0.08 0.15 -0.51 4.01 3.76 2dsnB1 GLY 35 HA3 0.25 0.08 0.68 -0.51 4.01 4.51 2dsnB1 ASP 36 H -0.53 0.22 0.04 -0.55 8.40 7.57 2dsnB1 ASP 36 HA -0.46 0.24 0.91 -0.75 4.63 4.57 2dsnB1 ASP 36 HB2 -0.20 0.12 -0.01 -0.04 2.71 2.58 2dsnB1 ASP 36 HB3 -0.31 -0.01 0.20 -0.04 2.70 2.54 2dsnB1 ILE 37 H -0.71 0.67 0.16 -0.55 8.25 7.83 2dsnB1 ILE 37 HA -1.18 0.06 0.32 -0.75 4.18 2.62 2dsnB1 ILE 37 HB -0.36 0.02 0.01 -0.04 1.89 1.52 2dsnB1 ILE 37 HG12 -0.48 0.00 -0.17 -0.04 1.49 0.81 2dsnB1 ILE 37 HG13 -0.72 0.02 -0.31 -0.04 1.21 0.17 2dsnB1 ILE 37 HG23 -0.48 0.01 -0.19 -0.04 0.93 0.23 2dsnB1 ILE 37 HD13 -0.47 -0.02 -0.20 -0.04 0.88 0.15 2dsnB1 GLU 38 H -0.33 0.15 -0.07 -0.55 8.60 7.81 2dsnB1 GLU 38 HA -0.23 0.11 0.35 -0.75 4.29 3.78 2dsnB1 GLU 38 HB2 -0.23 -0.02 0.02 -0.04 2.09 1.82 2dsnB1 GLU 38 HB3 -0.19 -0.03 0.03 -0.04 1.99 1.76 2dsnB1 GLU 38 HG2 -0.17 0.02 -0.23 -0.04 2.34 1.92 2dsnB1 GLU 38 HG3 -0.20 0.01 -0.20 -0.04 2.34 1.91 2dsnB1 GLN 39 H -0.27 0.08 -0.35 -0.55 8.47 7.38 2dsnB1 GLN 39 HA -0.07 0.08 0.43 -0.75 4.36 4.05 2dsnB1 GLN 39 HB2 -0.12 -0.06 0.09 -0.04 2.15 2.02 2dsnB1 GLN 39 HB3 -0.11 0.11 0.07 -0.04 2.02 2.05 2dsnB1 GLN 39 HG2 -0.00 0.01 0.01 -0.04 2.40 2.38 2dsnB1 GLN 39 HG3 0.04 0.01 -0.04 -0.04 2.39 2.37 2dsnB1 GLN 39 HE21 -0.03 0.03 0.00 -0.04 6.97 6.93 2dsnB1 GLN 39 HE22 0.00 -0.01 0.04 -0.04 7.69 7.68 2dsnB1 TRP 40 H -0.18 0.38 -0.14 -0.55 7.97 7.49 2dsnB1 TRP 40 HA -0.02 0.03 0.37 -0.75 4.62 4.26 2dsnB1 TRP 40 HB2 -0.03 0.10 0.11 -0.04 3.23 3.36 2dsnB1 TRP 40 HB3 -0.00 -0.01 -0.02 -0.04 3.23 3.15 2dsnB1 TRP 40 HD1 -0.02 -0.01 -0.05 -0.04 7.22 7.09 2dsnB1 TRP 40 HE1 -0.03 0.01 0.00 -0.04 10.20 10.14 2dsnB1 TRP 40 HE3 -0.01 0.06 -0.07 -0.04 7.59 7.54 2dsnB1 TRP 40 HZ2 -0.03 0.30 -0.21 -0.04 7.44 7.46 2dsnB1 TRP 40 HZ3 0.03 0.02 -0.36 -0.04 7.13 6.77 2dsnB1 TRP 40 HH2 -0.04 0.01 -0.27 -0.04 7.19 6.85 2dsnB1 LEU 41 H 0.11 0.47 -0.17 -0.55 8.37 8.23 2dsnB1 LEU 41 HA 0.22 0.03 0.37 -0.75 4.35 4.22 2dsnB1 LEU 41 HB2 -0.02 0.06 0.16 -0.04 1.64 1.79 2dsnB1 LEU 41 HB3 0.07 0.10 0.00 -0.04 1.64 1.77 2dsnB1 LEU 41 HG 0.02 0.13 0.01 -0.04 1.64 1.76 2dsnB1 LEU 41 HD13 -0.13 -0.03 -0.10 -0.04 0.93 0.63 2dsnB1 LEU 41 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.71 2dsnB1 ASN 42 H -0.00 0.51 -0.03 -0.55 8.53 8.46 2dsnB1 ASN 42 HA -0.02 0.06 0.25 -0.75 4.76 4.29 2dsnB1 ASN 42 HB2 -0.05 0.02 0.19 -0.04 2.88 3.00 2dsnB1 ASN 42 HB3 -0.06 -0.04 -0.00 -0.04 2.79 2.65 2dsnB1 ASN 42 HD21 -0.23 0.26 0.17 -0.04 7.03 7.20 2dsnB1 ASN 42 HD22 -0.13 -0.06 -0.06 -0.04 7.74 7.44 2dsnB1 ASP 43 H 0.06 0.67 -0.17 -0.55 8.40 8.40 2dsnB1 ASP 43 HA 0.00 -0.01 0.41 -0.75 4.63 4.28 2dsnB1 ASP 43 HB2 0.11 0.10 0.14 -0.04 2.71 3.02 2dsnB1 ASP 43 HB3 0.04 -0.07 0.06 -0.04 2.70 2.69 2dsnB1 ASN 44 H 0.07 0.34 -0.58 -0.55 8.53 7.81 2dsnB1 ASN 44 HA -0.03 0.14 0.85 -0.75 4.76 4.96 2dsnB1 ASN 44 HB2 0.20 0.10 0.12 -0.04 2.88 3.26 2dsnB1 ASN 44 HB3 0.13 -0.04 0.16 -0.04 2.79 3.00 2dsnB1 ASN 44 HD21 0.01 -0.13 -0.06 -0.04 7.03 6.81 2dsnB1 ASN 44 HD22 0.12 0.56 0.04 -0.04 7.74 8.42 2dsnB1 GLY 45 H -0.08 0.42 -0.31 -0.55 8.43 7.90 2dsnB1 GLY 45 HA2 -0.15 -0.02 0.28 -0.51 4.01 3.61 2dsnB1 GLY 45 HA3 -0.31 0.10 0.56 -0.51 4.01 3.85 2dsnB1 TYR 46 H -0.02 0.60 -0.10 -0.55 8.29 8.21 2dsnB1 TYR 46 HA -0.02 0.19 0.83 -0.75 4.56 4.81 2dsnB1 TYR 46 HB2 -0.03 -0.09 0.04 -0.04 3.06 2.95 2dsnB1 TYR 46 HB3 -0.04 -0.01 -0.06 -0.04 2.98 2.83 2dsnB1 TYR 46 HD2 -0.02 0.01 -0.07 -0.04 7.15 7.02 2dsnB1 TYR 46 HE2 -0.03 -0.01 -0.09 -0.04 6.85 6.68 2dsnB1 ARG 47 H 0.02 0.24 -0.01 -0.55 8.46 8.16 2dsnB1 ARG 47 HA -0.09 -0.02 0.39 -0.75 4.34 3.86 2dsnB1 ARG 47 HB2 -0.01 0.05 0.10 -0.04 1.90 2.00 2dsnB1 ARG 47 HB3 0.04 0.01 0.13 -0.04 1.80 1.93 2dsnB1 ARG 47 HG2 0.03 0.02 0.01 -0.04 1.67 1.68 2dsnB1 ARG 47 HG3 -0.10 -0.03 -0.14 -0.04 1.67 1.36 2dsnB1 ARG 47 HD2 -0.25 -0.06 0.11 -0.04 3.22 2.98 2dsnB1 ARG 47 HD3 -0.10 0.02 0.03 -0.04 3.22 3.13 2dsnB1 THR 48 H -0.23 0.15 0.29 -0.55 8.28 7.95 2dsnB1 THR 48 HA -0.06 0.29 1.11 -0.75 4.39 4.98 2dsnB1 THR 48 HB -0.15 -0.04 0.14 -0.04 4.32 4.23 2dsnB1 THR 48 HG23 -0.20 -0.03 -0.10 -0.04 1.22 0.85 2dsnB1 TYR 49 H 0.05 0.78 0.47 -0.55 8.29 9.03 2dsnB1 TYR 49 HA -0.09 0.15 0.94 -0.75 4.56 4.81 2dsnB1 TYR 49 HB2 -0.09 0.02 0.03 -0.04 3.06 2.97 2dsnB1 TYR 49 HB3 -0.08 -0.05 0.10 -0.04 2.98 2.90 2dsnB1 TYR 49 HD2 -0.06 0.02 -0.05 -0.04 7.15 7.01 2dsnB1 TYR 49 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.73 2dsnB1 THR 50 H 0.05 0.23 0.21 -0.55 8.28 8.22 2dsnB1 THR 50 HA -0.10 0.15 1.15 -0.75 4.39 4.84 2dsnB1 THR 50 HB -0.02 -0.06 0.13 -0.04 4.32 4.34 2dsnB1 THR 50 HG23 0.05 0.01 -0.10 -0.04 1.22 1.13 2dsnB1 LEU 51 H -0.02 0.71 0.33 -0.55 8.37 8.85 2dsnB1 LEU 51 HA -0.03 0.14 0.79 -0.75 4.35 4.49 2dsnB1 LEU 51 HB2 -0.03 0.07 0.10 -0.04 1.64 1.74 2dsnB1 LEU 51 HB3 -0.05 -0.06 -0.06 -0.04 1.64 1.43 2dsnB1 LEU 51 HG -0.05 -0.01 -0.18 -0.04 1.64 1.36 2dsnB1 LEU 51 HD13 -0.04 0.00 -0.14 -0.04 0.93 0.71 2dsnB1 LEU 51 HD23 -0.12 0.02 -0.12 -0.04 0.89 0.63 2dsnB1 ALA 52 H 0.01 0.26 0.02 -0.55 8.40 8.15 2dsnB1 ALA 52 HA 0.28 0.12 0.63 -0.75 4.34 4.62 2dsnB1 ALA 52 HB3 0.08 -0.00 -0.10 -0.04 1.41 1.35 2dsnB1 VAL 53 H 0.60 0.19 -0.08 -0.55 8.24 8.40 2dsnB1 VAL 53 HA 0.17 0.18 0.81 -0.75 4.13 4.53 2dsnB1 VAL 53 HB 0.13 -0.09 0.06 -0.04 2.12 2.18 2dsnB1 VAL 53 HG13 0.01 0.01 -0.26 -0.04 0.97 0.69 2dsnB1 VAL 53 HG23 -0.06 0.03 -0.26 -0.04 0.95 0.61 2dsnB1 GLY 54 H 0.22 0.07 0.04 -0.55 8.43 8.21 2dsnB1 GLY 54 HA2 0.25 0.21 0.33 -0.51 4.01 4.29 2dsnB1 GLY 54 HA3 0.25 -0.04 0.32 -0.51 4.01 4.04 2dsnB1 PRO 55 HA 0.33 0.23 0.34 -0.51 4.44 4.83 2dsnB1 PRO 55 HB2 0.25 0.22 -0.28 -0.04 2.28 2.43 2dsnB1 PRO 55 HB3 0.12 -0.01 -0.14 -0.04 2.02 1.95 2dsnB1 PRO 55 HG2 0.11 -0.07 0.11 -0.04 2.03 2.13 2dsnB1 PRO 55 HG3 -0.35 0.02 0.06 -0.04 2.03 1.71 2dsnB1 PRO 55 HD2 0.18 0.18 0.24 -0.04 3.68 4.24 2dsnB1 PRO 55 HD3 0.13 0.31 0.21 -0.04 3.65 4.25 2dsnB1 LEU 56 H 0.34 0.10 -0.12 -0.55 8.37 8.15 2dsnB1 LEU 56 HA 0.33 0.17 0.77 -0.75 4.35 4.86 2dsnB1 LEU 56 HB2 0.35 -0.02 0.01 -0.04 1.64 1.93 2dsnB1 LEU 56 HB3 0.34 0.05 0.14 -0.04 1.64 2.14 2dsnB1 LEU 56 HG 0.57 -0.04 -0.00 -0.04 1.64 2.12 2dsnB1 LEU 56 HD13 0.26 -0.00 -0.03 -0.04 0.93 1.12 2dsnB1 LEU 56 HD23 0.41 0.03 -0.08 -0.04 0.89 1.21 2dsnB1 SER 57 H 0.28 0.12 -0.44 -0.55 8.46 7.87 2dsnB1 SER 57 HA 0.28 0.12 0.52 -0.75 4.49 4.66 2dsnB1 SER 57 HB2 0.23 0.11 -0.03 -0.04 3.95 4.22 2dsnB1 SER 57 HB3 0.22 -0.08 0.06 -0.04 3.93 4.09 2dsnB1 SER 58 H 0.25 0.18 -0.00 -0.55 8.46 8.35 2dsnB1 SER 58 HA 0.20 0.16 -0.05 -0.75 4.49 4.05 2dsnB1 SER 58 HB2 0.27 0.02 0.00 -0.04 3.95 4.20 2dsnB1 SER 58 HB3 0.21 0.07 -0.44 -0.04 3.93 3.73 2dsnB1 ASN 59 H 0.23 0.23 0.04 -0.55 8.53 8.49 2dsnB1 ASN 59 HA 0.17 0.12 0.33 -0.75 4.76 4.63 2dsnB1 ASN 59 HB2 0.21 0.02 0.03 -0.04 2.88 3.10 2dsnB1 ASN 59 HB3 0.15 0.08 -0.16 -0.04 2.79 2.82 2dsnB1 ASN 59 HD21 0.09 0.05 -0.05 -0.04 7.03 7.07 2dsnB1 ASN 59 HD22 0.13 0.00 0.00 -0.04 7.74 7.83 2dsnB1 TRP 60 H 0.46 0.07 -0.26 -0.55 7.97 7.68 2dsnB1 TRP 60 HA 0.20 0.16 0.32 -0.75 4.62 4.55 2dsnB1 TRP 60 HB2 0.25 0.08 0.02 -0.04 3.23 3.54 2dsnB1 TRP 60 HB3 0.13 -0.10 0.02 -0.04 3.23 3.24 2dsnB1 TRP 60 HD1 -0.36 -0.07 -0.35 -0.04 7.22 6.40 2dsnB1 TRP 60 HE1 -0.26 0.53 0.11 -0.04 10.20 10.54 2dsnB1 TRP 60 HE3 0.36 0.01 -0.04 -0.04 7.59 7.88 2dsnB1 TRP 60 HZ2 -0.50 -0.04 -0.00 -0.04 7.44 6.86 2dsnB1 TRP 60 HZ3 -0.20 0.07 -0.04 -0.04 7.13 6.92 2dsnB1 TRP 60 HH2 -0.28 -0.08 -0.03 -0.04 7.19 6.76 2dsnB1 ASP 61 H 0.40 0.05 -0.29 -0.55 8.40 8.01 2dsnB1 ASP 61 HA 0.51 0.08 0.30 -0.75 4.63 4.77 2dsnB1 ASP 61 HB2 0.20 0.06 0.01 -0.04 2.71 2.94 2dsnB1 ASP 61 HB3 0.11 -0.01 -0.05 -0.04 2.70 2.71 2dsnB1 ARG 62 H 0.21 0.57 -0.35 -0.55 8.46 8.34 2dsnB1 ARG 62 HA 0.16 -0.08 0.36 -0.75 4.34 4.03 2dsnB1 ARG 62 HB2 0.13 0.08 0.00 -0.04 1.90 2.07 2dsnB1 ARG 62 HB3 0.07 -0.04 -0.11 -0.04 1.80 1.68 2dsnB1 ARG 62 HG2 0.15 -0.07 -0.14 -0.04 1.67 1.56 2dsnB1 ARG 62 HG3 0.19 -0.15 -0.15 -0.04 1.67 1.53 2dsnB1 ARG 62 HD2 0.19 0.22 -0.21 -0.04 3.22 3.38 2dsnB1 ARG 62 HD3 0.17 0.01 -0.53 -0.04 3.22 2.83 2dsnB1 ALA 63 H 0.08 0.57 -0.31 -0.55 8.40 8.19 2dsnB1 ALA 63 HA 0.01 0.03 0.40 -0.75 4.34 4.02 2dsnB1 ALA 63 HB3 -0.07 0.04 0.01 -0.04 1.41 1.35 2dsnB1 CYS 64 H -0.03 0.50 -0.19 -0.55 8.50 8.23 2dsnB1 CYS 64 HA -0.14 0.06 0.40 -0.75 4.58 4.16 2dsnB1 CYS 64 HB2 0.10 0.08 0.06 -0.04 2.97 3.16 2dsnB1 CYS 64 HB3 -0.14 -0.07 -0.12 -0.04 2.97 2.60 2dsnB1 GLU 65 H 0.10 0.48 -0.25 -0.55 8.60 8.38 2dsnB1 GLU 65 HA 0.05 -0.02 0.41 -0.75 4.29 3.98 2dsnB1 GLU 65 HB2 0.12 0.10 0.15 -0.04 2.09 2.43 2dsnB1 GLU 65 HB3 0.10 -0.03 -0.01 -0.04 1.99 2.01 2dsnB1 GLU 65 HG2 0.22 -0.07 0.02 -0.04 2.34 2.46 2dsnB1 GLU 65 HG3 0.26 0.09 0.00 -0.04 2.34 2.66 2dsnB1 ALA 66 H 0.02 0.64 -0.18 -0.55 8.40 8.33 2dsnB1 ALA 66 HA -0.08 -0.04 0.30 -0.75 4.34 3.77 2dsnB1 ALA 66 HB3 0.00 0.03 0.00 -0.04 1.41 1.41 2dsnB1 TYR 67 H 0.09 0.55 -0.30 -0.55 8.29 8.09 2dsnB1 TYR 67 HA 0.02 0.03 0.31 -0.75 4.56 4.17 2dsnB1 TYR 67 HB2 -0.10 0.07 0.07 -0.04 3.06 3.06 2dsnB1 TYR 67 HB3 -0.12 0.11 0.12 -0.04 2.98 3.05 2dsnB1 TYR 67 HD2 -0.03 0.01 -0.09 -0.04 7.15 7.00 2dsnB1 TYR 67 HE2 -0.06 0.03 -0.09 -0.04 6.85 6.69 2dsnB1 ALA 68 H 0.03 0.44 -0.25 -0.55 8.40 8.07 2dsnB1 ALA 68 HA -0.21 0.13 0.16 -0.75 4.34 3.67 2dsnB1 ALA 68 HB3 0.10 0.03 -0.18 -0.04 1.41 1.32 2dsnB1 GLN 69 H -0.23 0.54 -0.25 -0.55 8.47 7.99 2dsnB1 GLN 69 HA -0.48 -0.04 0.37 -0.75 4.36 3.45 2dsnB1 GLN 69 HB2 -0.29 0.12 0.09 -0.04 2.15 2.03 2dsnB1 GLN 69 HB3 -0.35 -0.07 0.01 -0.04 2.02 1.57 2dsnB1 GLN 69 HG2 -1.79 -0.06 0.01 -0.04 2.40 0.52 2dsnB1 GLN 69 HG3 -0.98 0.11 0.00 -0.04 2.39 1.48 2dsnB1 GLN 69 HE21 -0.01 0.34 -0.05 -0.04 6.97 7.21 2dsnB1 GLN 69 HE22 -0.16 -0.07 -0.06 -0.04 7.69 7.37 2dsnB1 LEU 70 H -0.22 0.46 -0.43 -0.55 8.37 7.63 2dsnB1 LEU 70 HA -0.25 -0.04 0.60 -0.75 4.35 3.90 2dsnB1 LEU 70 HB2 -0.21 0.14 0.12 -0.04 1.64 1.65 2dsnB1 LEU 70 HB3 -0.35 0.01 -0.10 -0.04 1.64 1.16 2dsnB1 LEU 70 HG -0.12 0.02 -0.08 -0.04 1.64 1.41 2dsnB1 LEU 70 HD13 0.06 -0.01 -0.18 -0.04 0.93 0.76 2dsnB1 LEU 70 HD23 -0.19 -0.02 -0.12 -0.04 0.89 0.53 2dsnB1 VAL 71 H -0.42 0.59 0.06 -0.55 8.24 7.92 2dsnB1 VAL 71 HA -0.30 0.09 0.49 -0.75 4.13 3.66 2dsnB1 VAL 71 HB -0.29 -0.00 0.07 -0.04 2.12 1.86 2dsnB1 VAL 71 HG13 -0.42 -0.01 -0.11 -0.04 0.97 0.39 2dsnB1 VAL 71 HG23 -0.78 0.14 -0.09 -0.04 0.95 0.17 2dsnB1 GLY 72 H -0.21 0.30 -0.27 -0.55 8.43 7.69 2dsnB1 GLY 72 HA2 -0.04 -0.08 -0.07 -0.51 4.01 3.32 2dsnB1 GLY 72 HA3 -0.08 0.28 0.46 -0.51 4.01 4.16 2dsnB1 GLY 73 H 0.02 0.71 0.27 -0.55 8.43 8.88 2dsnB1 GLY 73 HA2 -0.01 0.00 0.32 -0.51 4.01 3.82 2dsnB1 GLY 73 HA3 -0.01 0.22 0.91 -0.51 4.01 4.63 2dsnB1 THR 74 H 0.03 0.17 0.12 -0.55 8.28 8.05 2dsnB1 THR 74 HA 0.03 0.23 0.88 -0.75 4.39 4.77 2dsnB1 THR 74 HB 0.02 -0.03 0.06 -0.04 4.32 4.33 2dsnB1 THR 74 HG23 0.07 0.05 -0.23 -0.04 1.22 1.07 2dsnB1 VAL 75 H 0.08 0.69 0.15 -0.55 8.24 8.61 2dsnB1 VAL 75 HA 0.01 0.08 0.30 -0.75 4.13 3.76 2dsnB1 VAL 75 HB -0.05 -0.24 0.10 -0.04 2.12 1.88 2dsnB1 VAL 75 HG13 -0.55 0.01 -0.32 -0.04 0.97 0.07 2dsnB1 VAL 75 HG23 0.18 0.08 0.05 -0.04 0.95 1.22 2dsnB1 ASP 76 H -0.09 0.23 0.10 -0.55 8.40 8.10 2dsnB1 ASP 76 HA -0.18 0.23 0.86 -0.75 4.63 4.79 2dsnB1 ASP 76 HB2 0.21 0.17 -0.06 -0.04 2.71 2.99 2dsnB1 ASP 76 HB3 0.03 -0.03 0.17 -0.04 2.70 2.84 2dsnB1 TYR 77 H -0.06 0.88 0.21 -0.55 8.29 8.76 2dsnB1 TYR 77 HA 0.25 0.08 0.53 -0.75 4.56 4.67 2dsnB1 TYR 77 HB2 0.22 0.14 0.07 -0.04 3.06 3.45 2dsnB1 TYR 77 HB3 0.38 -0.08 0.05 -0.04 2.98 3.28 2dsnB1 TYR 77 HD2 0.17 0.14 -0.15 -0.04 7.15 7.27 2dsnB1 TYR 77 HE2 0.07 0.05 -0.15 -0.04 6.85 6.77 2dsnB1 GLY 78 H 0.13 0.06 -0.35 -0.55 8.43 7.72 2dsnB1 GLY 78 HA2 0.16 0.02 0.34 -0.51 4.01 4.02 2dsnB1 GLY 78 HA3 0.05 0.16 0.73 -0.51 4.01 4.44 2dsnB1 ALA 79 H -0.06 0.24 0.12 -0.55 8.40 8.16 2dsnB1 ALA 79 HA -0.16 0.08 0.36 -0.75 4.34 3.87 2dsnB1 ALA 79 HB3 -0.00 0.05 0.05 -0.04 1.41 1.47 2dsnB1 ALA 80 H -0.52 0.06 -0.14 -0.55 8.40 7.25 2dsnB1 ALA 80 HA -1.34 0.16 0.39 -0.75 4.34 2.80 2dsnB1 ALA 80 HB3 -0.53 0.01 -0.03 -0.04 1.41 0.83 2dsnB1 HIS 81 H -0.24 0.04 -0.21 -0.55 8.41 7.45 2dsnB1 HIS 81 HA -0.43 0.05 0.34 -0.75 4.63 3.83 2dsnB1 HIS 81 HB2 -0.65 -0.06 0.08 -0.04 3.26 2.60 2dsnB1 HIS 81 HB3 -0.09 0.25 0.09 -0.04 3.20 3.40 2dsnB1 HIS 81 HD2 -1.41 0.00 -0.02 -0.04 6.97 5.49 2dsnB1 HIS 81 HE1 0.20 -0.05 -0.10 -0.04 7.75 7.76 2dsnB1 ALA 82 H -0.10 0.61 -0.24 -0.55 8.40 8.12 2dsnB1 ALA 82 HA -0.67 -0.03 0.26 -0.75 4.34 3.15 2dsnB1 ALA 82 HB3 -0.12 0.06 -0.10 -0.04 1.41 1.20 2dsnB1 ALA 83 H -0.31 0.45 -0.24 -0.55 8.40 7.76 2dsnB1 ALA 83 HA -0.16 0.04 0.44 -0.75 4.34 3.90 2dsnB1 ALA 83 HB3 -0.19 0.00 0.10 -0.04 1.41 1.28 2dsnB1 LYS 84 H -0.41 0.45 -0.22 -0.55 8.42 7.69 2dsnB1 LYS 84 HA -0.29 0.05 0.45 -0.75 4.32 3.78 2dsnB1 LYS 84 HB2 -0.42 0.01 0.08 -0.04 1.87 1.50 2dsnB1 LYS 84 HB3 -0.77 0.04 0.13 -0.04 1.79 1.16 2dsnB1 LYS 84 HG2 -0.83 -0.02 -0.20 -0.04 1.46 0.37 2dsnB1 LYS 84 HG3 -0.36 -0.01 0.04 -0.04 1.46 1.09 2dsnB1 LYS 84 HD2 -0.34 -0.02 -0.04 -0.04 1.69 1.26 2dsnB1 LYS 84 HD3 -0.54 -0.04 -0.06 -0.04 1.68 1.00 2dsnB1 LYS 84 HE2 -0.29 -0.02 -0.05 -0.04 2.99 2.59 2dsnB1 LYS 84 HE3 -0.22 0.02 -0.02 -0.04 2.99 2.72 2dsnB1 HIS 85 H -0.48 0.44 -0.10 -0.55 8.41 7.72 2dsnB1 HIS 85 HA -0.10 0.16 0.81 -0.75 4.63 4.74 2dsnB1 HIS 85 HB2 -0.46 0.04 0.01 -0.04 3.26 2.82 2dsnB1 HIS 85 HB3 0.09 -0.08 0.09 -0.04 3.20 3.25 2dsnB1 HIS 85 HD2 -1.64 0.06 -0.01 -0.04 6.97 5.34 2dsnB1 HIS 85 HE1 -0.20 -0.00 -0.08 -0.04 7.75 7.43 2dsnB1 GLY 86 H -0.19 0.33 -0.24 -0.55 8.43 7.78 2dsnB1 GLY 86 HA2 -0.04 0.04 0.29 -0.51 4.01 3.79 2dsnB1 GLY 86 HA3 0.09 0.05 0.49 -0.51 4.01 4.14 2dsnB1 HIS 87 H -0.43 0.33 0.09 -0.55 8.41 7.86 2dsnB1 HIS 87 HA -0.22 0.25 0.80 -0.75 4.63 4.71 2dsnB1 HIS 87 HB2 -0.96 0.04 -0.11 -0.04 3.26 2.19 2dsnB1 HIS 87 HB3 -1.96 0.03 -0.25 -0.04 3.20 0.97 2dsnB1 HIS 87 HD2 -0.82 0.03 -0.16 -0.04 6.97 5.97 2dsnB1 HIS 87 HE1 -0.37 -0.06 -0.11 -0.04 7.75 7.16 2dsnB1 ALA 88 H -0.01 0.52 0.25 -0.55 8.40 8.62 2dsnB1 ALA 88 HA 0.07 0.02 0.40 -0.75 4.34 4.08 2dsnB1 ALA 88 HB3 0.12 -0.01 0.11 -0.04 1.41 1.59 2dsnB1 ARG 89 H 0.07 0.12 0.17 -0.55 8.46 8.26 2dsnB1 ARG 89 HA 0.07 0.10 0.50 -0.75 4.34 4.25 2dsnB1 ARG 89 HB2 -0.12 0.08 0.03 -0.04 1.90 1.85 2dsnB1 ARG 89 HB3 -0.21 0.02 0.10 -0.04 1.80 1.67 2dsnB1 ARG 89 HG2 -1.08 -0.00 -0.32 -0.04 1.67 0.23 2dsnB1 ARG 89 HG3 -0.25 -0.12 -0.29 -0.04 1.67 0.98 2dsnB1 ARG 89 HD2 -0.15 -0.00 -0.07 -0.04 3.22 2.95 2dsnB1 ARG 89 HD3 -0.32 0.09 -0.06 -0.04 3.22 2.89 2dsnB1 PHE 90 H 0.20 0.07 0.01 -0.55 8.34 8.07 2dsnB1 PHE 90 HA 0.02 0.33 0.97 -0.75 4.62 5.19 2dsnB1 PHE 90 HB2 0.06 -0.05 0.05 -0.04 3.15 3.18 2dsnB1 PHE 90 HB3 0.03 0.12 -0.00 -0.04 3.06 3.17 2dsnB1 PHE 90 HD2 0.04 0.12 -0.05 -0.04 7.28 7.35 2dsnB1 PHE 90 HE2 0.06 0.02 -0.06 -0.04 7.38 7.35 2dsnB1 PHE 90 HZ 0.07 -0.00 -0.06 -0.04 7.32 7.28 2dsnB1 GLY 91 H 0.12 0.54 0.07 -0.55 8.43 8.62 2dsnB1 GLY 91 HA2 0.17 0.18 0.80 -0.51 4.01 4.64 2dsnB1 GLY 91 HA3 0.12 -0.11 0.31 -0.51 4.01 3.82 2dsnB1 ARG 92 H 0.09 0.04 0.13 -0.55 8.46 8.17 2dsnB1 ARG 92 HA -0.05 0.15 0.52 -0.75 4.34 4.21 2dsnB1 ARG 92 HB2 -0.12 -0.02 0.04 -0.04 1.90 1.77 2dsnB1 ARG 92 HB3 -0.34 0.10 0.09 -0.04 1.80 1.61 2dsnB1 ARG 92 HG2 0.00 0.06 0.01 -0.04 1.67 1.71 2dsnB1 ARG 92 HG3 0.08 -0.11 0.05 -0.04 1.67 1.65 2dsnB1 ARG 92 HD2 0.14 0.02 0.01 -0.04 3.22 3.35 2dsnB1 ARG 92 HD3 -0.00 0.07 0.01 -0.04 3.22 3.26 2dsnB1 THR 93 H -0.23 0.17 0.19 -0.55 8.28 7.86 2dsnB1 THR 93 HA -0.08 0.28 0.95 -0.75 4.39 4.78 2dsnB1 THR 93 HB -0.11 -0.03 0.07 -0.04 4.32 4.21 2dsnB1 THR 93 HG23 -0.04 -0.00 -0.24 -0.04 1.22 0.89 2dsnB1 TYR 94 H 0.05 0.75 0.26 -0.55 8.29 8.80 2dsnB1 TYR 94 HA -0.02 0.19 0.94 -0.75 4.56 4.92 2dsnB1 TYR 94 HB2 -0.05 0.16 -0.12 -0.04 3.06 3.00 2dsnB1 TYR 94 HB3 -0.04 -0.06 0.04 -0.04 2.98 2.88 2dsnB1 TYR 94 HD2 -0.01 0.06 -0.12 -0.04 7.15 7.04 2dsnB1 TYR 94 HE2 0.03 -0.05 -0.05 -0.04 6.85 6.74 2dsnB1 PRO 95 HA -0.00 0.08 0.53 -0.51 4.44 4.54 2dsnB1 PRO 95 HB2 -0.01 0.13 0.01 -0.04 2.28 2.37 2dsnB1 PRO 95 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 2dsnB1 PRO 95 HG2 0.03 0.05 0.02 -0.04 2.03 2.09 2dsnB1 PRO 95 HG3 0.04 0.03 0.06 -0.04 2.03 2.11 2dsnB1 PRO 95 HD2 0.19 0.06 0.25 -0.04 3.68 4.14 2dsnB1 PRO 95 HD3 0.05 0.14 0.16 -0.04 3.65 3.96 2dsnB1 GLY 96 H 0.03 -0.01 -0.18 -0.55 8.43 7.72 2dsnB1 GLY 96 HA2 -0.11 0.05 -0.02 -0.51 4.01 3.42 2dsnB1 GLY 96 HA3 -0.10 0.27 0.34 -0.51 4.01 4.00 2dsnB1 LEU 97 H -0.19 0.55 0.27 -0.55 8.37 8.46 2dsnB1 LEU 97 HA -0.16 0.02 0.51 -0.75 4.35 3.96 2dsnB1 LEU 97 HB2 -0.31 0.01 0.16 -0.04 1.64 1.46 2dsnB1 LEU 97 HB3 -0.52 -0.04 0.03 -0.04 1.64 1.07 2dsnB1 LEU 97 HG -0.14 0.10 0.12 -0.04 1.64 1.68 2dsnB1 LEU 97 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.68 2dsnB1 LEU 97 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.86 2dsnB1 LEU 98 H -0.28 0.69 0.03 -0.55 8.37 8.27 2dsnB1 LEU 98 HA -0.23 0.18 0.83 -0.75 4.35 4.37 2dsnB1 LEU 98 HB2 -0.35 -0.01 0.06 -0.04 1.64 1.30 2dsnB1 LEU 98 HB3 -0.27 -0.07 0.07 -0.04 1.64 1.33 2dsnB1 LEU 98 HG -0.64 -0.09 -0.55 -0.04 1.64 0.33 2dsnB1 LEU 98 HD13 -0.32 0.00 -0.12 -0.04 0.93 0.45 2dsnB1 LEU 98 HD23 -0.29 0.04 0.01 -0.04 0.89 0.61 2dsnB1 PRO 99 HA -0.20 0.11 0.52 -0.51 4.44 4.37 2dsnB1 PRO 99 HB2 -0.09 -0.05 0.01 -0.04 2.28 2.11 2dsnB1 PRO 99 HB3 -0.10 0.09 0.15 -0.04 2.02 2.12 2dsnB1 PRO 99 HG2 -0.09 0.04 0.02 -0.04 2.03 1.96 2dsnB1 PRO 99 HG3 -0.13 0.15 -0.06 -0.04 2.03 1.96 2dsnB1 PRO 99 HD2 -0.12 0.06 0.00 -0.04 3.68 3.58 2dsnB1 PRO 99 HD3 -0.16 0.20 -0.61 -0.04 3.65 3.04 2dsnB1 GLU 100 H -0.14 0.13 -0.48 -0.55 8.60 7.57 2dsnB1 GLU 100 HA -0.08 0.11 0.40 -0.75 4.29 3.97 2dsnB1 GLU 100 HB2 -0.07 0.00 0.05 -0.04 2.09 2.04 2dsnB1 GLU 100 HB3 -0.07 0.03 0.05 -0.04 1.99 1.97 2dsnB1 GLU 100 HG2 -0.15 0.02 -0.14 -0.04 2.34 2.03 2dsnB1 GLU 100 HG3 -0.09 0.03 -0.07 -0.04 2.34 2.17 2dsnB1 LEU 101 H -0.25 0.57 -0.48 -0.55 8.37 7.66 2dsnB1 LEU 101 HA -0.18 0.11 0.35 -0.75 4.35 3.87 2dsnB1 LEU 101 HB2 -0.67 0.04 -0.07 -0.04 1.64 0.89 2dsnB1 LEU 101 HB3 -1.18 -0.02 -0.03 -0.04 1.64 0.37 2dsnB1 LEU 101 HG -0.38 0.10 -0.01 -0.04 1.64 1.31 2dsnB1 LEU 101 HD13 -0.78 -0.03 -0.15 -0.04 0.93 -0.07 2dsnB1 LEU 101 HD23 -0.24 -0.00 -0.33 -0.04 0.89 0.28 2dsnB1 LYS 102 H -0.13 0.45 -0.46 -0.55 8.42 7.72 2dsnB1 LYS 102 HA 0.01 0.12 0.65 -0.75 4.32 4.35 2dsnB1 LYS 102 HB2 -0.07 0.20 0.12 -0.04 1.87 2.08 2dsnB1 LYS 102 HB3 -0.02 -0.05 0.11 -0.04 1.79 1.79 2dsnB1 LYS 102 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.31 2dsnB1 LYS 102 HG3 -0.16 -0.03 -0.01 -0.04 1.46 1.22 2dsnB1 LYS 102 HD2 -0.04 -0.04 0.03 -0.04 1.69 1.59 2dsnB1 LYS 102 HD3 -0.09 -0.05 -0.00 -0.04 1.68 1.49 2dsnB1 LYS 102 HE2 -0.14 0.09 0.14 -0.04 2.99 3.04 2dsnB1 LYS 102 HE3 -0.08 0.03 0.09 -0.04 2.99 2.98 2dsnB1 ARG 103 H -0.04 0.42 -0.34 -0.55 8.46 7.94 2dsnB1 ARG 103 HA 0.02 0.23 0.96 -0.75 4.34 4.79 2dsnB1 ARG 103 HB2 -0.03 -0.03 0.13 -0.04 1.90 1.94 2dsnB1 ARG 103 HB3 -0.01 -0.02 0.22 -0.04 1.80 1.95 2dsnB1 ARG 103 HG2 -0.00 0.17 -0.26 -0.04 1.67 1.53 2dsnB1 ARG 103 HG3 -0.03 -0.02 -0.17 -0.04 1.67 1.41 2dsnB1 ARG 103 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2dsnB1 ARG 103 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 2dsnB1 GLY 104 H 0.03 0.24 -0.16 -0.55 8.43 7.99 2dsnB1 GLY 104 HA2 0.05 0.02 0.32 -0.51 4.01 3.89 2dsnB1 GLY 104 HA3 0.02 0.16 0.94 -0.51 4.01 4.61 2dsnB1 GLY 105 H -0.03 0.33 -0.03 -0.55 8.43 8.15 2dsnB1 GLY 105 HA2 -0.02 0.05 0.43 -0.51 4.01 3.95 2dsnB1 GLY 105 HA3 -0.06 -0.05 0.19 -0.51 4.01 3.57 2dsnB1 ARG 106 H -0.04 0.17 0.24 -0.55 8.46 8.27 2dsnB1 ARG 106 HA 0.07 0.33 0.91 -0.75 4.34 4.90 2dsnB1 ARG 106 HB2 -0.08 -0.08 -0.04 -0.04 1.90 1.65 2dsnB1 ARG 106 HB3 -0.01 -0.08 0.02 -0.04 1.80 1.68 2dsnB1 ARG 106 HG2 0.03 0.03 -0.18 -0.04 1.67 1.52 2dsnB1 ARG 106 HG3 0.02 0.05 -0.59 -0.04 1.67 1.10 2dsnB1 ARG 106 HD2 -0.02 0.00 -0.05 -0.04 3.22 3.11 2dsnB1 ARG 106 HD3 0.00 0.05 -0.04 -0.04 3.22 3.19 2dsnB1 ILE 107 H -0.00 0.38 0.47 -0.55 8.25 8.55 2dsnB1 ILE 107 HA -0.11 0.28 0.86 -0.75 4.18 4.45 2dsnB1 ILE 107 HB -0.02 0.04 -0.04 -0.04 1.89 1.83 2dsnB1 ILE 107 HG12 0.18 0.15 -0.03 -0.04 1.49 1.76 2dsnB1 ILE 107 HG13 0.06 -0.09 -0.23 -0.04 1.21 0.91 2dsnB1 ILE 107 HG23 -0.11 -0.01 -0.26 -0.04 0.93 0.50 2dsnB1 ILE 107 HD13 0.08 -0.02 -0.18 -0.04 0.88 0.71 2dsnB1 HIS 108 H 0.01 0.79 0.32 -0.55 8.41 8.99 2dsnB1 HIS 108 HA -0.02 0.08 0.89 -0.75 4.63 4.82 2dsnB1 HIS 108 HB2 -0.03 -0.03 0.08 -0.04 3.26 3.24 2dsnB1 HIS 108 HB3 -0.04 -0.02 -0.10 -0.04 3.20 2.99 2dsnB1 HIS 108 HD2 -0.01 0.24 -0.28 -0.04 6.97 6.88 2dsnB1 HIS 108 HE1 -0.08 0.08 -0.10 -0.04 7.75 7.61 2dsnB1 ILE 109 H 0.05 0.71 0.28 -0.55 8.25 8.74 2dsnB1 ILE 109 HA 0.01 0.24 1.09 -0.75 4.18 4.77 2dsnB1 ILE 109 HB 0.03 -0.01 0.22 -0.04 1.89 2.10 2dsnB1 ILE 109 HG12 0.03 0.01 -0.12 -0.04 1.49 1.37 2dsnB1 ILE 109 HG13 0.03 0.02 -0.18 -0.04 1.21 1.04 2dsnB1 ILE 109 HG23 0.05 -0.02 -0.20 -0.04 0.93 0.71 2dsnB1 ILE 109 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.80 2dsnB1 ILE 110 H -0.07 0.68 0.28 -0.55 8.25 8.60 2dsnB1 ILE 110 HA 0.08 0.20 0.94 -0.75 4.18 4.64 2dsnB1 ILE 110 HB -0.28 -0.06 0.08 -0.04 1.89 1.58 2dsnB1 ILE 110 HG12 -0.01 0.05 -0.13 -0.04 1.49 1.35 2dsnB1 ILE 110 HG13 -0.06 -0.01 -0.32 -0.04 1.21 0.77 2dsnB1 ILE 110 HG23 0.08 -0.02 -0.19 -0.04 0.93 0.76 2dsnB1 ILE 110 HD13 -0.09 -0.00 -0.14 -0.04 0.88 0.61 2dsnB1 ALA 111 H 0.22 0.85 0.31 -0.55 8.40 9.22 2dsnB1 ALA 111 HA 0.41 0.22 1.13 -0.75 4.34 5.34 2dsnB1 ALA 111 HB3 0.17 -0.05 -0.29 -0.04 1.41 1.19 2dsnB1 HIS 112 H 0.42 0.57 0.28 -0.55 8.41 9.14 2dsnB1 HIS 112 HA 0.10 0.28 0.99 -0.75 4.63 5.25 2dsnB1 HIS 112 HB2 -0.16 0.05 -0.06 -0.04 3.26 3.04 2dsnB1 HIS 112 HB3 -0.22 -0.08 0.09 -0.04 3.20 2.95 2dsnB1 HIS 112 HD2 -0.21 0.06 -0.05 -0.04 6.97 6.73 2dsnB1 HIS 112 HE1 -0.56 -0.08 -0.02 -0.04 7.75 7.05 2dsnB1 SER 113 H -0.46 0.66 0.12 -0.55 8.46 8.23 2dsnB1 SER 113 HA -0.17 0.35 0.33 -0.75 4.49 4.24 2dsnB1 SER 113 HB2 -0.84 0.08 0.01 -0.04 3.95 3.16 2dsnB1 SER 113 HB3 -0.32 0.04 -0.05 -0.04 3.93 3.55 2dsnB1 GLN 114 H -0.05 0.02 0.27 -0.55 8.47 8.16 2dsnB1 GLN 114 HA 0.02 0.09 0.37 -0.75 4.36 4.08 2dsnB1 GLN 114 HB2 0.22 -0.06 0.17 -0.04 2.15 2.43 2dsnB1 GLN 114 HB3 0.14 0.09 -0.04 -0.04 2.02 2.17 2dsnB1 GLN 114 HG2 0.13 0.01 -0.03 -0.04 2.40 2.46 2dsnB1 GLN 114 HG3 0.09 0.02 0.06 -0.04 2.39 2.52 2dsnB1 GLN 114 HE21 0.09 0.30 -0.01 -0.04 6.97 7.31 2dsnB1 GLN 114 HE22 0.08 0.02 -0.23 -0.04 7.69 7.52 2dsnB1 GLY 115 H -0.00 0.42 -0.49 -0.55 8.43 7.81 2dsnB1 GLY 115 HA2 0.01 0.03 0.32 -0.51 4.01 3.87 2dsnB1 GLY 115 HA3 0.05 0.22 0.09 -0.51 4.01 3.86 2dsnB1 GLY 116 H 0.03 0.54 -0.58 -0.55 8.43 7.87 2dsnB1 GLY 116 HA2 0.18 0.07 0.26 -0.51 4.01 4.02 2dsnB1 GLY 116 HA3 0.06 0.05 0.10 -0.51 4.01 3.71 2dsnB1 GLN 117 H 0.02 0.24 -0.30 -0.55 8.47 7.89 2dsnB1 GLN 117 HA 0.10 0.13 0.41 -0.75 4.36 4.24 2dsnB1 GLN 117 HB2 0.05 0.10 0.09 -0.04 2.15 2.35 2dsnB1 GLN 117 HB3 0.05 -0.03 -0.05 -0.04 2.02 1.95 2dsnB1 GLN 117 HG2 0.01 0.08 -0.06 -0.04 2.40 2.39 2dsnB1 GLN 117 HG3 -0.06 -0.11 -0.12 -0.04 2.39 2.06 2dsnB1 GLN 117 HE21 -0.00 0.45 0.07 -0.04 6.97 7.45 2dsnB1 GLN 117 HE22 0.00 0.04 0.04 -0.04 7.69 7.73 2dsnB1 THR 118 H 0.07 0.39 -0.21 -0.55 8.28 7.97 2dsnB1 THR 118 HA 0.07 -0.00 0.31 -0.75 4.39 4.01 2dsnB1 THR 118 HB 0.04 0.15 0.03 -0.04 4.32 4.49 2dsnB1 THR 118 HG23 0.04 0.00 -0.24 -0.04 1.22 0.98 2dsnB1 ALA 119 H 0.09 0.59 -0.23 -0.55 8.40 8.30 2dsnB1 ALA 119 HA 0.05 0.00 0.33 -0.75 4.34 3.98 2dsnB1 ALA 119 HB3 0.12 0.03 -0.01 -0.04 1.41 1.51 2dsnB1 ARG 120 H 0.18 0.45 -0.29 -0.55 8.46 8.24 2dsnB1 ARG 120 HA 0.23 0.03 0.34 -0.75 4.34 4.19 2dsnB1 ARG 120 HB2 0.15 0.10 0.11 -0.04 1.90 2.21 2dsnB1 ARG 120 HB3 0.14 0.02 -0.13 -0.04 1.80 1.79 2dsnB1 ARG 120 HG2 0.60 -0.03 -0.07 -0.04 1.67 2.14 2dsnB1 ARG 120 HG3 0.54 0.05 0.00 -0.04 1.67 2.22 2dsnB1 ARG 120 HD2 0.42 -0.05 -0.10 -0.04 3.22 3.44 2dsnB1 ARG 120 HD3 0.38 -0.04 -0.13 -0.04 3.22 3.40 2dsnB1 MET 121 H 0.02 0.51 -0.27 -0.55 8.47 8.18 2dsnB1 MET 121 HA -0.19 0.05 0.39 -0.75 4.52 4.01 2dsnB1 MET 121 HB2 -0.06 0.06 0.03 -0.04 2.15 2.14 2dsnB1 MET 121 HB3 0.02 0.07 0.01 -0.04 2.03 2.10 2dsnB1 MET 121 HG2 0.07 -0.02 -0.18 -0.04 2.63 2.46 2dsnB1 MET 121 HG3 -0.24 0.03 -0.01 -0.04 2.56 2.30 2dsnB1 MET 121 HE3 0.17 0.02 -0.07 -0.04 2.10 2.18 2dsnB1 LEU 122 H 0.00 0.56 -0.20 -0.55 8.37 8.18 2dsnB1 LEU 122 HA -0.07 -0.02 0.40 -0.75 4.35 3.90 2dsnB1 LEU 122 HB2 -0.00 -0.03 0.07 -0.04 1.64 1.64 2dsnB1 LEU 122 HB3 -0.00 0.16 0.12 -0.04 1.64 1.87 2dsnB1 LEU 122 HG -0.09 0.01 -0.26 -0.04 1.64 1.25 2dsnB1 LEU 122 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 2dsnB1 LEU 122 HD23 0.09 -0.01 -0.13 -0.04 0.89 0.80 2dsnB1 VAL 123 H -0.01 0.49 -0.22 -0.55 8.24 7.95 2dsnB1 VAL 123 HA -0.11 -0.02 0.41 -0.75 4.13 3.65 2dsnB1 VAL 123 HB 0.06 0.18 0.15 -0.04 2.12 2.47 2dsnB1 VAL 123 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 2dsnB1 VAL 123 HG23 -0.07 0.02 0.00 -0.04 0.95 0.86 2dsnB1 SER 124 H -0.01 0.48 -0.13 -0.55 8.46 8.26 2dsnB1 SER 124 HA 0.04 0.04 0.44 -0.75 4.49 4.26 2dsnB1 SER 124 HB2 -0.07 0.06 0.16 -0.04 3.95 4.05 2dsnB1 SER 124 HB3 -0.09 0.03 0.17 -0.04 3.93 4.00 2dsnB1 LEU 125 H 0.01 0.58 -0.15 -0.55 8.37 8.25 2dsnB1 LEU 125 HA 0.13 0.12 0.48 -0.75 4.35 4.32 2dsnB1 LEU 125 HB2 -0.11 0.07 0.13 -0.04 1.64 1.69 2dsnB1 LEU 125 HB3 -0.14 -0.02 -0.05 -0.04 1.64 1.39 2dsnB1 LEU 125 HG 0.17 0.11 0.01 -0.04 1.64 1.89 2dsnB1 LEU 125 HD13 -0.37 -0.05 -0.12 -0.04 0.93 0.35 2dsnB1 LEU 125 HD23 0.21 0.01 -0.12 -0.04 0.89 0.94 2dsnB1 LEU 126 H -0.11 0.59 -0.09 -0.55 8.37 8.22 2dsnB1 LEU 126 HA -0.12 0.00 0.41 -0.75 4.35 3.89 2dsnB1 LEU 126 HB2 -0.22 0.07 0.18 -0.04 1.64 1.63 2dsnB1 LEU 126 HB3 -0.26 -0.01 -0.22 -0.04 1.64 1.11 2dsnB1 LEU 126 HG -0.26 0.10 0.02 -0.04 1.64 1.46 2dsnB1 LEU 126 HD13 -0.99 -0.05 -0.14 -0.04 0.93 -0.29 2dsnB1 LEU 126 HD23 -0.18 -0.02 -0.09 -0.04 0.89 0.55 2dsnB1 GLU 127 H -0.04 0.58 -0.03 -0.55 8.60 8.57 2dsnB1 GLU 127 HA -0.05 0.13 0.59 -0.75 4.29 4.20 2dsnB1 GLU 127 HB2 0.03 0.08 0.20 -0.04 2.09 2.37 2dsnB1 GLU 127 HB3 0.05 -0.07 0.06 -0.04 1.99 1.98 2dsnB1 GLU 127 HG2 0.00 0.02 0.15 -0.04 2.34 2.47 2dsnB1 GLU 127 HG3 0.04 -0.11 0.06 -0.04 2.34 2.29 2dsnB1 ASN 128 H 0.05 0.65 0.06 -0.55 8.53 8.75 2dsnB1 ASN 128 HA 0.04 0.13 1.04 -0.75 4.76 5.22 2dsnB1 ASN 128 HB2 0.15 0.15 0.08 -0.04 2.88 3.21 2dsnB1 ASN 128 HB3 0.10 -0.11 0.10 -0.04 2.79 2.85 2dsnB1 ASN 128 HD21 0.07 -0.04 0.01 -0.04 7.03 7.03 2dsnB1 ASN 128 HD22 0.12 0.11 0.12 -0.04 7.74 8.05 2dsnB1 GLY 129 H 0.07 0.47 0.05 -0.55 8.43 8.47 2dsnB1 GLY 129 HA2 0.12 0.29 0.45 -0.51 4.01 4.35 2dsnB1 GLY 129 HA3 0.12 0.11 -0.02 -0.51 4.01 3.71 2dsnB1 SER 130 H 0.21 0.54 0.23 -0.55 8.46 8.89 2dsnB1 SER 130 HA 0.13 0.21 0.86 -0.75 4.49 4.94 2dsnB1 SER 130 HB2 0.29 0.14 -0.06 -0.04 3.95 4.28 2dsnB1 SER 130 HB3 0.01 -0.04 0.15 -0.04 3.93 4.02 2dsnB1 GLN 131 H 0.04 0.27 0.11 -0.55 8.47 8.35 2dsnB1 GLN 131 HA 0.04 0.17 0.47 -0.75 4.36 4.28 2dsnB1 GLN 131 HB2 0.03 0.14 0.14 -0.04 2.15 2.41 2dsnB1 GLN 131 HB3 0.00 -0.05 0.12 -0.04 2.02 2.05 2dsnB1 GLN 131 HG2 0.01 -0.07 -0.11 -0.04 2.40 2.19 2dsnB1 GLN 131 HG3 0.03 0.05 0.07 -0.04 2.39 2.49 2dsnB1 GLN 131 HE21 0.01 0.03 -0.01 -0.04 6.97 6.95 2dsnB1 GLN 131 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.58 2dsnB1 GLU 132 H -0.04 0.13 -0.09 -0.55 8.60 8.06 2dsnB1 GLU 132 HA -0.02 0.11 0.37 -0.75 4.29 4.00 2dsnB1 GLU 132 HB2 -0.12 0.07 0.08 -0.04 2.09 2.09 2dsnB1 GLU 132 HB3 -0.15 -0.05 0.04 -0.04 1.99 1.80 2dsnB1 GLU 132 HG2 -0.15 -0.08 -0.22 -0.04 2.34 1.84 2dsnB1 GLU 132 HG3 -0.07 0.04 0.01 -0.04 2.34 2.28 2dsnB1 GLU 133 H -0.08 0.13 -0.26 -0.55 8.60 7.85 2dsnB1 GLU 133 HA -0.10 -0.06 0.46 -0.75 4.29 3.83 2dsnB1 GLU 133 HB2 -0.22 0.21 0.13 -0.04 2.09 2.17 2dsnB1 GLU 133 HB3 -0.24 -0.04 0.05 -0.04 1.99 1.73 2dsnB1 GLU 133 HG2 -0.27 0.00 0.03 -0.04 2.34 2.07 2dsnB1 GLU 133 HG3 -1.39 0.10 0.03 -0.04 2.34 1.03 2dsnB1 ARG 134 H 0.04 0.55 -0.10 -0.55 8.46 8.40 2dsnB1 ARG 134 HA 0.09 0.02 0.43 -0.75 4.34 4.12 2dsnB1 ARG 134 HB2 0.05 0.05 0.24 -0.04 1.90 2.20 2dsnB1 ARG 134 HB3 0.06 -0.02 0.02 -0.04 1.80 1.82 2dsnB1 ARG 134 HG2 0.11 -0.11 -0.00 -0.04 1.67 1.63 2dsnB1 ARG 134 HG3 0.10 0.21 0.11 -0.04 1.67 2.05 2dsnB1 ARG 134 HD2 0.06 -0.09 0.03 -0.04 3.22 3.18 2dsnB1 ARG 134 HD3 0.07 0.21 0.11 -0.04 3.22 3.57 2dsnB1 GLU 135 H 0.05 0.64 -0.03 -0.55 8.60 8.72 2dsnB1 GLU 135 HA 0.04 0.06 0.45 -0.75 4.29 4.09 2dsnB1 GLU 135 HB2 0.04 0.03 0.10 -0.04 2.09 2.23 2dsnB1 GLU 135 HB3 0.03 -0.03 0.05 -0.04 1.99 2.00 2dsnB1 GLU 135 HG2 0.03 -0.02 0.04 -0.04 2.34 2.34 2dsnB1 GLU 135 HG3 0.03 0.34 0.12 -0.04 2.34 2.79 2dsnB1 TYR 136 H 0.15 0.47 -0.20 -0.55 8.29 8.16 2dsnB1 TYR 136 HA 0.09 0.05 0.44 -0.75 4.56 4.38 2dsnB1 TYR 136 HB2 -0.08 0.11 0.14 -0.04 3.06 3.18 2dsnB1 TYR 136 HB3 -0.07 -0.02 0.16 -0.04 2.98 3.01 2dsnB1 TYR 136 HD2 -0.12 0.04 -0.20 -0.04 7.15 6.83 2dsnB1 TYR 136 HE2 -0.30 0.03 -0.10 -0.04 6.85 6.44 2dsnB1 ALA 137 H 0.17 0.60 -0.11 -0.55 8.40 8.52 2dsnB1 ALA 137 HA 0.18 -0.08 0.36 -0.75 4.34 4.05 2dsnB1 ALA 137 HB3 0.12 0.07 0.03 -0.04 1.41 1.60 2dsnB1 LYS 138 H 0.07 0.37 -0.28 -0.55 8.42 8.03 2dsnB1 LYS 138 HA 0.03 0.05 0.49 -0.75 4.32 4.14 2dsnB1 LYS 138 HB2 0.04 0.04 0.12 -0.04 1.87 2.03 2dsnB1 LYS 138 HB3 0.03 0.08 0.16 -0.04 1.79 2.01 2dsnB1 LYS 138 HG2 0.00 0.00 -0.15 -0.04 1.46 1.27 2dsnB1 LYS 138 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 2dsnB1 LYS 138 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2dsnB1 LYS 138 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 2dsnB1 LYS 138 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2dsnB1 LYS 138 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2dsnB1 ALA 139 H 0.01 0.50 -0.05 -0.55 8.40 8.31 2dsnB1 ALA 139 HA -0.08 0.04 0.47 -0.75 4.34 4.01 2dsnB1 ALA 139 HB3 -0.09 -0.02 0.11 -0.04 1.41 1.37 2dsnB1 HIS 140 H 0.02 0.55 -0.14 -0.55 8.41 8.30 2dsnB1 HIS 140 HA -0.13 0.18 0.84 -0.75 4.63 4.76 2dsnB1 HIS 140 HB2 -0.29 0.04 0.01 -0.04 3.26 2.99 2dsnB1 HIS 140 HB3 -0.12 -0.05 0.08 -0.04 3.20 3.07 2dsnB1 HIS 140 HD2 -0.14 -0.01 -0.01 -0.04 6.97 6.76 2dsnB1 HIS 140 HE1 -0.42 -0.03 -0.04 -0.04 7.75 7.21 2dsnB1 ASN 141 H 0.02 0.26 -0.40 -0.55 8.53 7.87 2dsnB1 ASN 141 HA 0.04 0.09 0.36 -0.75 4.76 4.49 2dsnB1 ASN 141 HB2 0.00 0.02 -0.08 -0.04 2.88 2.78 2dsnB1 ASN 141 HB3 0.02 0.10 -0.04 -0.04 2.79 2.83 2dsnB1 ASN 141 HD21 0.02 -0.06 0.04 -0.04 7.03 6.99 2dsnB1 ASN 141 HD22 0.02 0.01 0.07 -0.04 7.74 7.80 2dsnB1 VAL 142 H 0.10 0.34 0.06 -0.55 8.24 8.19 2dsnB1 VAL 142 HA 0.11 0.17 0.90 -0.75 4.13 4.55 2dsnB1 VAL 142 HB 0.15 -0.10 0.10 -0.04 2.12 2.23 2dsnB1 VAL 142 HG13 0.14 0.04 -0.18 -0.04 0.97 0.93 2dsnB1 VAL 142 HG23 0.20 0.01 -0.10 -0.04 0.95 1.02 2dsnB1 SER 143 H 0.14 0.06 0.12 -0.55 8.46 8.23 2dsnB1 SER 143 HA 0.11 0.14 0.42 -0.75 4.49 4.41 2dsnB1 SER 143 HB2 0.13 0.03 0.05 -0.04 3.95 4.12 2dsnB1 SER 143 HB3 0.12 0.04 0.09 -0.04 3.93 4.13 2dsnB1 LEU 144 H 0.12 0.26 0.12 -0.55 8.37 8.32 2dsnB1 LEU 144 HA 0.19 0.03 0.88 -0.75 4.35 4.70 2dsnB1 LEU 144 HB2 0.14 0.07 -0.11 -0.04 1.64 1.69 2dsnB1 LEU 144 HB3 0.12 0.03 0.04 -0.04 1.64 1.79 2dsnB1 LEU 144 HG 0.22 0.18 -0.29 -0.04 1.64 1.71 2dsnB1 LEU 144 HD13 0.22 -0.02 -0.11 -0.04 0.93 0.97 2dsnB1 LEU 144 HD23 0.13 0.03 -0.16 -0.04 0.89 0.85 2dsnB1 SER 145 H 0.26 0.03 0.08 -0.55 8.46 8.29 2dsnB1 SER 145 HA 0.06 0.18 0.47 -0.75 4.49 4.44 2dsnB1 SER 145 HB2 0.03 0.03 0.10 -0.04 3.95 4.07 2dsnB1 SER 145 HB3 -0.22 -0.06 0.11 -0.04 3.93 3.72 2dsnB1 PRO 146 HA 0.06 0.13 0.41 -0.51 4.44 4.52 2dsnB1 PRO 146 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 2dsnB1 PRO 146 HB3 -0.00 0.11 0.09 -0.04 2.02 2.18 2dsnB1 PRO 146 HG2 0.06 0.08 0.08 -0.04 2.03 2.21 2dsnB1 PRO 146 HG3 0.05 0.08 0.10 -0.04 2.03 2.23 2dsnB1 PRO 146 HD2 0.06 0.08 0.20 -0.04 3.68 3.98 2dsnB1 PRO 146 HD3 0.06 0.15 0.26 -0.04 3.65 4.07 2dsnB1 LEU 147 H -0.55 0.04 -0.38 -0.55 8.37 6.93 2dsnB1 LEU 147 HA -0.59 0.14 0.27 -0.75 4.35 3.42 2dsnB1 LEU 147 HB2 -1.72 0.01 0.01 -0.04 1.64 -0.11 2dsnB1 LEU 147 HB3 -1.27 -0.07 -0.05 -0.04 1.64 0.20 2dsnB1 LEU 147 HG -0.73 0.00 -0.27 -0.04 1.64 0.61 2dsnB1 LEU 147 HD13 -0.51 0.03 -0.09 -0.04 0.93 0.31 2dsnB1 LEU 147 HD23 -0.64 -0.01 -0.11 -0.04 0.89 0.09 2dsnB1 PHE 148 H -0.32 0.39 -0.42 -0.55 8.34 7.44 2dsnB1 PHE 148 HA -0.03 0.13 0.72 -0.75 4.62 4.68 2dsnB1 PHE 148 HB2 0.02 0.11 -0.00 -0.04 3.15 3.24 2dsnB1 PHE 148 HB3 0.05 -0.09 0.17 -0.04 3.06 3.15 2dsnB1 PHE 148 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.14 2dsnB1 PHE 148 HE2 -0.39 -0.04 -0.14 -0.04 7.38 6.78 2dsnB1 PHE 148 HZ -0.06 0.09 -0.22 -0.04 7.32 7.09 2dsnB1 GLU 149 H 0.08 0.48 -0.30 -0.55 8.60 8.31 2dsnB1 GLU 149 HA 0.09 -0.02 0.48 -0.75 4.29 4.07 2dsnB1 GLU 149 HB2 0.17 0.19 0.14 -0.04 2.09 2.55 2dsnB1 GLU 149 HB3 0.03 0.01 0.01 -0.04 1.99 1.99 2dsnB1 GLU 149 HG2 0.09 -0.06 -0.03 -0.04 2.34 2.30 2dsnB1 GLU 149 HG3 0.11 -0.06 -0.01 -0.04 2.34 2.34 2dsnB1 GLY 150 H 0.07 0.12 -0.17 -0.55 8.43 7.90 2dsnB1 GLY 150 HA2 -0.01 0.09 -0.17 -0.51 4.01 3.40 2dsnB1 GLY 150 HA3 -0.01 0.16 0.28 -0.51 4.01 3.92 2dsnB1 GLY 151 H -0.09 0.71 0.25 -0.55 8.43 8.75 2dsnB1 GLY 151 HA2 -0.12 -0.03 0.38 -0.51 4.01 3.73 2dsnB1 GLY 151 HA3 -0.23 0.02 0.46 -0.51 4.01 3.75 2dsnB1 HIS 152 H -0.25 0.53 -0.05 -0.55 8.41 8.09 2dsnB1 HIS 152 HA -0.41 0.18 0.90 -0.75 4.63 4.56 2dsnB1 HIS 152 HB2 -0.19 0.09 0.02 -0.04 3.26 3.14 2dsnB1 HIS 152 HB3 -0.12 -0.09 -0.05 -0.04 3.20 2.89 2dsnB1 HIS 152 HD2 -0.02 0.02 -0.01 -0.04 6.97 6.91 2dsnB1 HIS 152 HE1 -0.03 -0.04 0.05 -0.04 7.75 7.69 2dsnB1 HIS 153 H -0.08 0.30 0.07 -0.55 8.41 8.15 2dsnB1 HIS 153 HA -0.12 0.01 0.66 -0.75 4.63 4.42 2dsnB1 HIS 153 HB2 0.01 0.05 -0.13 -0.04 3.26 3.15 2dsnB1 HIS 153 HB3 -0.03 0.00 0.01 -0.04 3.20 3.14 2dsnB1 HIS 153 HD2 0.04 0.02 -0.02 -0.04 6.97 6.96 2dsnB1 HIS 153 HE1 -0.02 -0.03 -0.15 -0.04 7.75 7.51 2dsnB1 PHE 154 H -0.21 -0.09 0.16 -0.55 8.34 7.65 2dsnB1 PHE 154 HA 0.02 0.26 0.49 -0.75 4.62 4.64 2dsnB1 PHE 154 HB2 -0.03 0.02 0.21 -0.04 3.15 3.32 2dsnB1 PHE 154 HB3 0.01 0.28 0.02 -0.04 3.06 3.33 2dsnB1 PHE 154 HD2 -0.03 0.06 -0.34 -0.04 7.28 6.94 2dsnB1 PHE 154 HE2 0.01 -0.03 -0.16 -0.04 7.38 7.16 2dsnB1 PHE 154 HZ 0.04 -0.05 -0.12 -0.04 7.32 7.15 2dsnB1 VAL 155 H -0.07 -0.00 0.14 -0.55 8.24 7.76 2dsnB1 VAL 155 HA 0.07 0.18 1.00 -0.75 4.13 4.62 2dsnB1 VAL 155 HB -0.10 -0.01 0.14 -0.04 2.12 2.11 2dsnB1 VAL 155 HG13 -0.06 -0.01 -0.16 -0.04 0.97 0.70 2dsnB1 VAL 155 HG23 -0.10 -0.02 -0.11 -0.04 0.95 0.67 2dsnB1 LEU 156 H -0.07 0.43 0.30 -0.55 8.37 8.48 2dsnB1 LEU 156 HA 0.00 0.19 0.59 -0.75 4.35 4.37 2dsnB1 LEU 156 HB2 -0.08 -0.03 0.03 -0.04 1.64 1.51 2dsnB1 LEU 156 HB3 -0.28 0.03 0.02 -0.04 1.64 1.36 2dsnB1 LEU 156 HG 0.10 -0.03 -0.23 -0.04 1.64 1.45 2dsnB1 LEU 156 HD13 0.16 0.01 -0.02 -0.04 0.93 1.04 2dsnB1 LEU 156 HD23 -0.08 0.01 -0.13 -0.04 0.89 0.65 2dsnB1 SER 157 H -0.03 0.28 0.23 -0.55 8.46 8.39 2dsnB1 SER 157 HA -0.12 0.24 0.78 -0.75 4.49 4.63 2dsnB1 SER 157 HB2 0.02 0.05 0.03 -0.04 3.95 4.01 2dsnB1 SER 157 HB3 0.14 0.08 -0.24 -0.04 3.93 3.87 2dsnB1 VAL 158 H -0.28 0.78 0.37 -0.55 8.24 8.56 2dsnB1 VAL 158 HA -0.01 0.16 0.98 -0.75 4.13 4.51 2dsnB1 VAL 158 HB -0.40 0.02 0.11 -0.04 2.12 1.80 2dsnB1 VAL 158 HG13 0.23 -0.02 -0.22 -0.04 0.97 0.91 2dsnB1 VAL 158 HG23 -0.12 -0.01 -0.22 -0.04 0.95 0.56 2dsnB1 THR 159 H 0.10 0.75 0.36 -0.55 8.28 8.95 2dsnB1 THR 159 HA 0.22 0.29 1.13 -0.75 4.39 5.28 2dsnB1 THR 159 HB 0.12 -0.06 0.19 -0.04 4.32 4.52 2dsnB1 THR 159 HG23 0.31 -0.02 -0.21 -0.04 1.22 1.26 2dsnB1 THR 160 H 0.43 0.76 0.43 -0.55 8.28 9.36 2dsnB1 THR 160 HA 0.29 0.25 1.08 -0.75 4.39 5.25 2dsnB1 THR 160 HB 0.24 -0.12 0.01 -0.04 4.32 4.40 2dsnB1 THR 160 HG23 0.59 0.02 -0.16 -0.04 1.22 1.63 2dsnB1 ILE 161 H 0.23 0.51 0.30 -0.55 8.25 8.74 2dsnB1 ILE 161 HA 0.29 0.23 1.02 -0.75 4.18 4.97 2dsnB1 ILE 161 HB 0.32 -0.05 0.11 -0.04 1.89 2.23 2dsnB1 ILE 161 HG12 0.11 0.05 -0.17 -0.04 1.49 1.45 2dsnB1 ILE 161 HG13 0.28 -0.01 -0.55 -0.04 1.21 0.89 2dsnB1 ILE 161 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.81 2dsnB1 ILE 161 HD13 0.31 -0.00 -0.18 -0.04 0.88 0.97 2dsnB1 ALA 162 H 0.15 0.69 0.24 -0.55 8.40 8.93 2dsnB1 ALA 162 HA 0.07 0.03 0.35 -0.75 4.34 4.04 2dsnB1 ALA 162 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2dsnB1 THR 163 H 0.01 0.19 -0.22 -0.55 8.28 7.72 2dsnB1 THR 163 HA -0.10 0.08 0.56 -0.75 4.39 4.17 2dsnB1 THR 163 HB -0.38 0.07 -0.04 -0.04 4.32 3.93 2dsnB1 THR 163 HG23 -0.57 -0.01 -0.38 -0.04 1.22 0.22 2dsnB1 PRO 164 HA -0.06 0.15 0.41 -0.51 4.44 4.43 2dsnB1 PRO 164 HB2 0.02 -0.03 0.01 -0.04 2.28 2.23 2dsnB1 PRO 164 HB3 0.02 -0.04 -0.08 -0.04 2.02 1.88 2dsnB1 PRO 164 HG2 -0.01 0.10 0.02 -0.04 2.03 2.10 2dsnB1 PRO 164 HG3 0.09 -0.02 0.02 -0.04 2.03 2.07 2dsnB1 PRO 164 HD2 -0.07 0.11 -0.27 -0.04 3.68 3.40 2dsnB1 PRO 164 HD3 0.01 0.13 0.07 -0.04 3.65 3.82 2dsnB1 HIS 165 H -0.17 0.64 -0.15 -0.55 8.41 8.19 2dsnB1 HIS 165 HA -0.09 0.02 0.27 -0.75 4.63 4.08 2dsnB1 HIS 165 HB2 -0.24 0.34 -0.15 -0.04 3.26 3.17 2dsnB1 HIS 165 HB3 -0.27 -0.06 -0.30 -0.04 3.20 2.52 2dsnB1 HIS 165 HD2 -0.27 0.15 -0.16 -0.04 6.97 6.64 2dsnB1 HIS 165 HE1 0.08 0.05 -0.21 -0.04 7.75 7.63 2dsnB1 ASP 166 H -0.01 0.14 -0.19 -0.55 8.40 7.79 2dsnB1 ASP 166 HA 0.06 0.24 0.83 -0.75 4.63 5.00 2dsnB1 ASP 166 HB2 -0.00 -0.02 0.08 -0.04 2.71 2.73 2dsnB1 ASP 166 HB3 0.29 -0.02 0.19 -0.04 2.70 3.12 2dsnB1 GLY 167 H 0.02 0.40 -0.53 -0.55 8.43 7.78 2dsnB1 GLY 167 HA2 0.02 0.19 0.26 -0.51 4.01 3.97 2dsnB1 GLY 167 HA3 0.05 0.06 0.19 -0.51 4.01 3.79 2dsnB1 THR 168 H 0.01 0.62 0.33 -0.55 8.28 8.69 2dsnB1 THR 168 HA 0.18 0.12 0.93 -0.75 4.39 4.86 2dsnB1 THR 168 HB 0.06 0.01 0.11 -0.04 4.32 4.46 2dsnB1 THR 168 HG23 0.02 0.01 0.10 -0.04 1.22 1.31 2dsnB1 THR 169 H 0.19 0.22 0.16 -0.55 8.28 8.31 2dsnB1 THR 169 HA -0.05 0.09 0.51 -0.75 4.39 4.18 2dsnB1 THR 169 HB -0.03 0.02 0.06 -0.04 4.32 4.33 2dsnB1 THR 169 HG23 0.09 0.03 -0.01 -0.04 1.22 1.29 2dsnB1 LEU 170 H 0.04 0.06 -0.37 -0.55 8.37 7.55 2dsnB1 LEU 170 HA 0.03 0.07 0.40 -0.75 4.35 4.10 2dsnB1 LEU 170 HB2 0.09 0.10 0.10 -0.04 1.64 1.89 2dsnB1 LEU 170 HB3 -0.00 0.01 0.01 -0.04 1.64 1.62 2dsnB1 LEU 170 HG 0.25 -0.01 -0.08 -0.04 1.64 1.76 2dsnB1 LEU 170 HD13 0.10 -0.00 0.04 -0.04 0.93 1.02 2dsnB1 LEU 170 HD23 0.26 0.00 0.01 -0.04 0.89 1.13 2dsnB1 VAL 171 H -0.39 0.28 -0.29 -0.55 8.24 7.30 2dsnB1 VAL 171 HA -2.44 0.03 0.36 -0.75 4.13 1.33 2dsnB1 VAL 171 HB -0.40 -0.02 0.06 -0.04 2.12 1.72 2dsnB1 VAL 171 HG13 -0.48 0.02 0.02 -0.04 0.97 0.49 2dsnB1 VAL 171 HG23 -0.47 -0.00 -0.06 -0.04 0.95 0.38 2dsnB1 ASN 172 H -0.34 0.42 -0.51 -0.55 8.53 7.56 2dsnB1 ASN 172 HA -0.22 0.14 0.60 -0.75 4.76 4.53 2dsnB1 ASN 172 HB2 -0.53 0.15 0.08 -0.04 2.88 2.53 2dsnB1 ASN 172 HB3 -0.27 -0.02 0.12 -0.04 2.79 2.58 2dsnB1 ASN 172 HD21 -0.11 -0.11 0.04 -0.04 7.03 6.80 2dsnB1 ASN 172 HD22 -0.20 0.05 0.12 -0.04 7.74 7.67 2dsnB1 MET 173 H -0.51 0.44 -0.26 -0.55 8.47 7.58 2dsnB1 MET 173 HA -1.03 0.03 0.45 -0.75 4.52 3.21 2dsnB1 MET 173 HB2 -1.13 0.09 0.17 -0.04 2.15 1.23 2dsnB1 MET 173 HB3 -0.27 -0.07 0.06 -0.04 2.03 1.71 2dsnB1 MET 173 HG2 -0.30 -0.21 -0.03 -0.04 2.63 2.04 2dsnB1 MET 173 HG3 -0.98 0.01 0.10 -0.04 2.56 1.65 2dsnB1 MET 173 HE3 0.00 -0.02 -0.07 -0.04 2.10 1.98 2dsnB1 VAL 174 H -0.15 0.13 0.20 -0.55 8.24 7.86 2dsnB1 VAL 174 HA -0.02 0.16 0.37 -0.75 4.13 3.88 2dsnB1 VAL 174 HB 0.02 0.05 0.18 -0.04 2.12 2.32 2dsnB1 VAL 174 HG13 -0.01 -0.00 0.06 -0.04 0.97 0.98 2dsnB1 VAL 174 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 2dsnB1 ASP 175 H -0.04 0.09 -0.19 -0.55 8.40 7.71 2dsnB1 ASP 175 HA 0.04 0.27 0.92 -0.75 4.63 5.11 2dsnB1 ASP 175 HB2 0.02 -0.09 0.20 -0.04 2.71 2.80 2dsnB1 ASP 175 HB3 0.01 0.08 0.02 -0.04 2.70 2.78 2dsnB1 PHE 176 H 0.14 0.66 -0.44 -0.55 8.34 8.14 2dsnB1 PHE 176 HA 0.00 -0.04 0.25 -0.75 4.62 4.09 2dsnB1 PHE 176 HB2 -0.10 0.16 0.08 -0.04 3.15 3.25 2dsnB1 PHE 176 HB3 0.02 0.06 0.09 -0.04 3.06 3.19 2dsnB1 PHE 176 HD2 0.02 0.04 -0.05 -0.04 7.28 7.25 2dsnB1 PHE 176 HE2 -0.11 -0.01 -0.07 -0.04 7.38 7.14 2dsnB1 PHE 176 HZ -0.20 -0.02 -0.05 -0.04 7.32 7.01 2dsnB1 THR 177 H 0.21 0.21 -0.16 -0.55 8.28 7.99 2dsnB1 THR 177 HA 0.21 0.08 0.40 -0.75 4.39 4.32 2dsnB1 THR 177 HB 0.14 -0.05 0.09 -0.04 4.32 4.47 2dsnB1 THR 177 HG23 -0.08 0.02 -0.10 -0.04 1.22 1.02 2dsnB1 ASP 178 H 0.03 0.16 -0.13 -0.55 8.40 7.92 2dsnB1 ASP 178 HA -0.01 0.08 0.48 -0.75 4.63 4.44 2dsnB1 ASP 178 HB2 0.02 0.06 0.12 -0.04 2.71 2.87 2dsnB1 ASP 178 HB3 0.01 -0.01 0.02 -0.04 2.70 2.67 2dsnB1 ARG 179 H 0.01 0.64 -0.06 -0.55 8.46 8.50 2dsnB1 ARG 179 HA 0.12 0.01 0.42 -0.75 4.34 4.14 2dsnB1 ARG 179 HB2 0.05 0.06 -0.01 -0.04 1.90 1.95 2dsnB1 ARG 179 HB3 0.12 -0.04 -0.03 -0.04 1.80 1.82 2dsnB1 ARG 179 HG2 0.03 0.17 0.02 -0.04 1.67 1.84 2dsnB1 ARG 179 HG3 0.01 -0.02 -0.08 -0.04 1.67 1.54 2dsnB1 ARG 179 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 2dsnB1 ARG 179 HD3 0.04 -0.03 -0.00 -0.04 3.22 3.20 2dsnB1 PHE 180 H -0.21 0.84 -0.13 -0.55 8.34 8.28 2dsnB1 PHE 180 HA -0.34 -0.02 0.43 -0.75 4.62 3.93 2dsnB1 PHE 180 HB2 -1.43 0.04 0.10 -0.04 3.15 1.81 2dsnB1 PHE 180 HB3 -0.90 0.15 0.15 -0.04 3.06 2.42 2dsnB1 PHE 180 HD2 -1.33 0.02 -0.09 -0.04 7.28 5.84 2dsnB1 PHE 180 HE2 -1.17 -0.02 -0.04 -0.04 7.38 6.11 2dsnB1 PHE 180 HZ -0.20 0.10 -0.01 -0.04 7.32 7.18 2dsnB1 PHE 181 H -0.14 0.48 -0.14 -0.55 8.34 7.99 2dsnB1 PHE 181 HA -0.60 0.03 0.61 -0.75 4.62 3.90 2dsnB1 PHE 181 HB2 -0.29 0.16 0.14 -0.04 3.15 3.11 2dsnB1 PHE 181 HB3 -0.29 -0.06 0.06 -0.04 3.06 2.72 2dsnB1 PHE 181 HD2 -1.13 0.16 0.10 -0.04 7.28 6.37 2dsnB1 PHE 181 HE2 -1.61 -0.00 -0.01 -0.04 7.38 5.72 2dsnB1 PHE 181 HZ -0.67 0.03 -0.12 -0.04 7.32 6.51 2dsnB1 ASP 182 H -0.07 0.41 -0.34 -0.55 8.40 7.86 2dsnB1 ASP 182 HA -0.02 0.03 0.49 -0.75 4.63 4.38 2dsnB1 ASP 182 HB2 0.18 0.13 0.18 -0.04 2.71 3.15 2dsnB1 ASP 182 HB3 0.22 -0.07 0.01 -0.04 2.70 2.81 2dsnB1 LEU 183 H -0.39 0.45 -0.35 -0.55 8.37 7.53 2dsnB1 LEU 183 HA -1.46 -0.03 0.44 -0.75 4.35 2.55 2dsnB1 LEU 183 HB2 -0.17 0.02 0.10 -0.04 1.64 1.56 2dsnB1 LEU 183 HB3 -0.54 0.37 0.23 -0.04 1.64 1.65 2dsnB1 LEU 183 HG -0.13 -0.00 -0.25 -0.04 1.64 1.21 2dsnB1 LEU 183 HD13 -0.02 -0.04 -0.00 -0.04 0.93 0.82 2dsnB1 LEU 183 HD23 0.13 -0.00 -0.03 -0.04 0.89 0.95 2dsnB1 GLN 184 H -0.52 0.40 -0.15 -0.55 8.47 7.66 2dsnB1 GLN 184 HA -0.10 0.00 0.40 -0.75 4.36 3.90 2dsnB1 GLN 184 HB2 -0.39 0.19 0.18 -0.04 2.15 2.08 2dsnB1 GLN 184 HB3 -0.08 -0.04 0.02 -0.04 2.02 1.88 2dsnB1 GLN 184 HG2 -1.00 0.15 0.09 -0.04 2.40 1.60 2dsnB1 GLN 184 HG3 -0.78 -0.01 0.04 -0.04 2.39 1.60 2dsnB1 GLN 184 HE21 0.24 0.33 0.09 -0.04 6.97 7.59 2dsnB1 GLN 184 HE22 -0.63 -0.02 -0.02 -0.04 7.69 6.98 2dsnB1 LYS 185 H -0.08 0.48 -0.32 -0.55 8.42 7.95 2dsnB1 LYS 185 HA 0.09 0.02 0.42 -0.75 4.32 4.09 2dsnB1 LYS 185 HB2 -0.02 0.16 0.16 -0.04 1.87 2.13 2dsnB1 LYS 185 HB3 0.04 -0.08 0.04 -0.04 1.79 1.75 2dsnB1 LYS 185 HG2 0.22 -0.09 0.00 -0.04 1.46 1.55 2dsnB1 LYS 185 HG3 0.29 0.31 0.10 -0.04 1.46 2.13 2dsnB1 LYS 185 HD2 0.09 0.01 -0.00 -0.04 1.69 1.75 2dsnB1 LYS 185 HD3 0.08 -0.08 -0.00 -0.04 1.68 1.63 2dsnB1 LYS 185 HE2 0.18 -0.07 -0.07 -0.04 2.99 2.99 2dsnB1 LYS 185 HE3 0.30 0.06 -0.10 -0.04 2.99 3.21 2dsnB1 ALA 186 H -0.27 0.43 -0.31 -0.55 8.40 7.69 2dsnB1 ALA 186 HA -0.08 0.03 0.45 -0.75 4.34 3.99 2dsnB1 ALA 186 HB3 -0.32 0.02 0.13 -0.04 1.41 1.21 2dsnB1 VAL 187 H -0.09 0.49 -0.19 -0.55 8.24 7.90 2dsnB1 VAL 187 HA 0.03 0.02 0.47 -0.75 4.13 3.90 2dsnB1 VAL 187 HB 0.10 0.15 0.14 -0.04 2.12 2.47 2dsnB1 VAL 187 HG13 0.33 -0.01 -0.11 -0.04 0.97 1.13 2dsnB1 VAL 187 HG23 0.08 0.02 -0.01 -0.04 0.95 1.01 2dsnB1 LEU 188 H -0.04 0.45 -0.18 -0.55 8.37 8.06 2dsnB1 LEU 188 HA -0.23 0.01 0.37 -0.75 4.35 3.75 2dsnB1 LEU 188 HB2 -0.04 0.11 0.18 -0.04 1.64 1.84 2dsnB1 LEU 188 HB3 -0.09 0.13 -0.09 -0.04 1.64 1.55 2dsnB1 LEU 188 HG -0.02 0.08 0.01 -0.04 1.64 1.67 2dsnB1 LEU 188 HD13 -0.33 -0.02 -0.08 -0.04 0.93 0.45 2dsnB1 LEU 188 HD23 -0.31 -0.02 -0.04 -0.04 0.89 0.48 2dsnB1 GLU 189 H -0.07 0.44 -0.24 -0.55 8.60 8.19 2dsnB1 GLU 189 HA -0.07 0.06 0.38 -0.75 4.29 3.90 2dsnB1 GLU 189 HB2 -0.03 0.05 0.14 -0.04 2.09 2.22 2dsnB1 GLU 189 HB3 -0.04 0.10 0.13 -0.04 1.99 2.14 2dsnB1 GLU 189 HG2 -0.03 0.01 -0.08 -0.04 2.34 2.20 2dsnB1 GLU 189 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 2dsnB1 ALA 190 H -0.10 0.38 -0.24 -0.55 8.40 7.89 2dsnB1 ALA 190 HA -0.11 -0.01 0.45 -0.75 4.34 3.92 2dsnB1 ALA 190 HB3 -0.03 0.05 0.17 -0.04 1.41 1.56 2dsnB1 ALA 191 H -0.39 0.31 -0.50 -0.55 8.40 7.27 2dsnB1 ALA 191 HA -1.43 0.12 0.62 -0.75 4.34 2.89 2dsnB1 ALA 191 HB3 -0.53 0.01 0.10 -0.04 1.41 0.95 2dsnB1 ALA 192 H -0.24 0.54 -0.56 -0.55 8.40 7.59 2dsnB1 ALA 192 HA -0.12 0.02 0.29 -0.75 4.34 3.78 2dsnB1 ALA 192 HB3 -0.14 0.04 0.04 -0.04 1.41 1.31 2dsnB1 VAL 193 H -0.14 0.63 -0.14 -0.55 8.24 8.04 2dsnB1 VAL 193 HA 0.01 0.10 0.84 -0.75 4.13 4.33 2dsnB1 VAL 193 HB -0.12 0.01 0.05 -0.04 2.12 2.02 2dsnB1 VAL 193 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 2dsnB1 VAL 193 HG23 -0.02 0.03 -0.17 -0.04 0.95 0.76 2dsnB1 ALA 194 H 0.30 0.14 0.10 -0.55 8.40 8.39 2dsnB1 ALA 194 HA 0.07 0.15 0.56 -0.75 4.34 4.36 2dsnB1 ALA 194 HB3 0.06 -0.00 0.05 -0.04 1.41 1.47 2dsnB1 SER 195 H 0.07 0.18 0.17 -0.55 8.46 8.33 2dsnB1 SER 195 HA 0.22 0.21 0.90 -0.75 4.49 5.08 2dsnB1 SER 195 HB2 0.04 -0.07 0.11 -0.04 3.95 4.00 2dsnB1 SER 195 HB3 0.07 0.11 0.05 -0.04 3.93 4.12 2dsnB1 ASN 196 H 0.02 0.11 -0.06 -0.55 8.53 8.05 2dsnB1 ASN 196 HA -0.02 0.13 0.90 -0.75 4.76 5.02 2dsnB1 ASN 196 HB2 -0.02 0.07 0.18 -0.04 2.88 3.07 2dsnB1 ASN 196 HB3 -0.00 -0.01 0.00 -0.04 2.79 2.74 2dsnB1 ASN 196 HD21 -0.02 0.04 -0.00 -0.04 7.03 7.00 2dsnB1 ASN 196 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 2dsnB1 VAL 197 H -0.07 0.14 -0.32 -0.55 8.24 7.45 2dsnB1 VAL 197 HA -0.20 0.31 0.88 -0.75 4.13 4.36 2dsnB1 VAL 197 HB -0.65 -0.01 0.02 -0.04 2.12 1.44 2dsnB1 VAL 197 HG13 -0.64 0.01 -0.22 -0.04 0.97 0.09 2dsnB1 VAL 197 HG23 -0.15 -0.01 -0.15 -0.04 0.95 0.60 2dsnB1 PRO 198 HA -0.19 0.21 0.18 -0.51 4.44 4.13 2dsnB1 PRO 198 HB2 -0.12 -0.05 -0.03 -0.04 2.28 2.04 2dsnB1 PRO 198 HB3 -0.14 0.12 -0.26 -0.04 2.02 1.70 2dsnB1 PRO 198 HG2 -0.13 0.01 0.04 -0.04 2.03 1.91 2dsnB1 PRO 198 HG3 -0.11 0.07 0.04 -0.04 2.03 1.99 2dsnB1 PRO 198 HD2 -0.19 0.08 0.12 -0.04 3.68 3.66 2dsnB1 PRO 198 HD3 -0.14 0.17 0.05 -0.04 3.65 3.69 2dsnB1 TYR 199 H -0.19 0.34 -0.05 -0.55 8.29 7.84 2dsnB1 TYR 199 HA 0.01 -0.07 0.31 -0.75 4.56 4.05 2dsnB1 TYR 199 HB2 -0.06 0.08 0.06 -0.04 3.06 3.10 2dsnB1 TYR 199 HB3 0.05 -0.02 -0.06 -0.04 2.98 2.90 2dsnB1 TYR 199 HD2 0.14 -0.01 0.05 -0.04 7.15 7.29 2dsnB1 TYR 199 HE2 0.13 0.17 0.06 -0.04 6.85 7.17 2dsnB1 THR 200 H 0.12 0.03 0.20 -0.55 8.28 8.07 2dsnB1 THR 200 HA 0.00 0.10 0.54 -0.75 4.39 4.28 2dsnB1 THR 200 HB 0.05 -0.07 0.10 -0.04 4.32 4.36 2dsnB1 THR 200 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 2dsnB1 SER 201 H 0.10 -0.04 0.02 -0.55 8.46 8.00 2dsnB1 SER 201 HA 0.00 0.10 0.47 -0.75 4.49 4.31 2dsnB1 SER 201 HB2 -0.09 -0.08 0.08 -0.04 3.95 3.82 2dsnB1 SER 201 HB3 0.01 0.06 0.09 -0.04 3.93 4.06 2dsnB1 GLN 202 H -0.02 0.10 0.11 -0.55 8.47 8.10 2dsnB1 GLN 202 HA 0.00 0.23 0.34 -0.75 4.36 4.18 2dsnB1 GLN 202 HB2 0.02 0.06 0.09 -0.04 2.15 2.28 2dsnB1 GLN 202 HB3 0.03 -0.08 -0.05 -0.04 2.02 1.88 2dsnB1 GLN 202 HG2 0.13 -0.09 -0.25 -0.04 2.40 2.15 2dsnB1 GLN 202 HG3 0.04 0.12 0.01 -0.04 2.39 2.52 2dsnB1 GLN 202 HE21 0.09 0.01 0.00 -0.04 6.97 7.03 2dsnB1 GLN 202 HE22 0.08 0.01 0.02 -0.04 7.69 7.76 2dsnB1 VAL 203 H -0.13 0.05 -0.14 -0.55 8.24 7.47 2dsnB1 VAL 203 HA -0.38 -0.06 0.38 -0.75 4.13 3.31 2dsnB1 VAL 203 HB 0.24 0.23 0.11 -0.04 2.12 2.67 2dsnB1 VAL 203 HG13 -0.20 -0.01 -0.10 -0.04 0.97 0.62 2dsnB1 VAL 203 HG23 -0.39 0.04 -0.29 -0.04 0.95 0.27 2dsnB1 TYR 204 H 0.38 0.84 0.08 -0.55 8.29 9.04 2dsnB1 TYR 204 HA -0.02 0.04 0.73 -0.75 4.56 4.56 2dsnB1 TYR 204 HB2 -0.21 0.02 -0.17 -0.04 3.06 2.66 2dsnB1 TYR 204 HB3 0.21 0.02 0.14 -0.04 2.98 3.30 2dsnB1 TYR 204 HD2 -0.17 0.01 -0.17 -0.04 7.15 6.79 2dsnB1 TYR 204 HE2 -0.11 0.12 -0.02 -0.04 6.85 6.80 2dsnB1 ASP 205 H 0.31 0.14 0.02 -0.55 8.40 8.32 2dsnB1 ASP 205 HA 0.31 0.11 0.68 -0.75 4.63 4.98 2dsnB1 ASP 205 HB2 0.17 0.02 0.04 -0.04 2.71 2.90 2dsnB1 ASP 205 HB3 0.20 0.02 0.16 -0.04 2.70 3.05 2dsnB1 PHE 206 H 0.58 0.21 0.18 -0.55 8.34 8.76 2dsnB1 PHE 206 HA 0.21 0.21 0.54 -0.75 4.62 4.83 2dsnB1 PHE 206 HB2 0.33 -0.01 0.08 -0.04 3.15 3.51 2dsnB1 PHE 206 HB3 0.22 -0.02 0.07 -0.04 3.06 3.28 2dsnB1 PHE 206 HD2 0.16 0.02 0.01 -0.04 7.28 7.43 2dsnB1 PHE 206 HE2 -0.21 0.04 -0.02 -0.04 7.38 7.15 2dsnB1 PHE 206 HZ -0.25 -0.00 -0.02 -0.04 7.32 7.00 2dsnB1 LYS 207 H 0.30 0.00 -0.41 -0.55 8.42 7.75 2dsnB1 LYS 207 HA 0.23 0.01 0.26 -0.75 4.32 4.06 2dsnB1 LYS 207 HB2 0.24 0.10 -0.21 -0.04 1.87 1.96 2dsnB1 LYS 207 HB3 0.23 -0.04 0.09 -0.04 1.79 2.03 2dsnB1 LYS 207 HG2 0.20 -0.03 -0.08 -0.04 1.46 1.51 2dsnB1 LYS 207 HG3 0.22 0.20 -0.38 -0.04 1.46 1.46 2dsnB1 LYS 207 HD2 0.21 0.06 -0.54 -0.04 1.69 1.37 2dsnB1 LYS 207 HD3 0.22 0.01 -0.15 -0.04 1.68 1.72 2dsnB1 LYS 207 HE2 0.17 0.04 -0.19 -0.04 2.99 2.96 2dsnB1 LYS 207 HE3 0.18 -0.06 -0.05 -0.04 2.99 3.02 2dsnB1 LEU 208 H 0.30 0.17 -0.16 -0.55 8.37 8.12 2dsnB1 LEU 208 HA 0.30 0.18 0.75 -0.75 4.35 4.83 2dsnB1 LEU 208 HB2 0.32 0.21 0.04 -0.04 1.64 2.16 2dsnB1 LEU 208 HB3 0.38 -0.06 0.14 -0.04 1.64 2.06 2dsnB1 LEU 208 HG 0.40 0.06 -0.36 -0.04 1.64 1.69 2dsnB1 LEU 208 HD13 0.23 0.00 -0.10 -0.04 0.93 1.02 2dsnB1 LEU 208 HD23 0.37 0.00 -0.08 -0.04 0.89 1.15 2dsnB1 ASP 209 H 0.19 0.17 -0.43 -0.55 8.40 7.79 2dsnB1 ASP 209 HA 0.15 0.13 0.33 -0.75 4.63 4.48 2dsnB1 ASP 209 HB2 0.16 -0.04 0.04 -0.04 2.71 2.83 2dsnB1 ASP 209 HB3 0.13 0.12 -0.04 -0.04 2.70 2.86 2dsnB1 GLN 210 H 0.05 0.09 -0.18 -0.55 8.47 7.89 2dsnB1 GLN 210 HA 0.00 0.13 0.38 -0.75 4.36 4.12 2dsnB1 GLN 210 HB2 -0.48 0.18 0.02 -0.04 2.15 1.83 2dsnB1 GLN 210 HB3 -0.20 -0.04 0.00 -0.04 2.02 1.75 2dsnB1 GLN 210 HG2 -1.64 0.09 -0.31 -0.04 2.40 0.50 2dsnB1 GLN 210 HG3 -1.96 0.04 -0.10 -0.04 2.39 0.33 2dsnB1 GLN 210 HE21 0.05 0.02 0.02 -0.04 6.97 7.02 2dsnB1 GLN 210 HE22 -0.50 -0.00 -0.03 -0.04 7.69 7.12 2dsnB1 TRP 211 H 0.14 0.12 -0.39 -0.55 7.97 7.30 2dsnB1 TRP 211 HA 0.08 0.22 0.72 -0.75 4.62 4.89 2dsnB1 TRP 211 HB2 0.07 -0.01 0.05 -0.04 3.23 3.30 2dsnB1 TRP 211 HB3 0.07 0.02 0.10 -0.04 3.23 3.38 2dsnB1 TRP 211 HD1 0.03 -0.06 -0.02 -0.04 7.22 7.12 2dsnB1 TRP 211 HE1 -0.03 -0.01 -0.03 -0.04 10.20 10.09 2dsnB1 TRP 211 HE3 0.08 0.07 0.06 -0.04 7.59 7.76 2dsnB1 TRP 211 HZ2 0.07 0.04 -0.05 -0.04 7.44 7.46 2dsnB1 TRP 211 HZ3 0.08 0.22 -0.06 -0.04 7.13 7.33 2dsnB1 TRP 211 HH2 0.10 0.11 -0.05 -0.04 7.19 7.31 2dsnB1 GLY 212 H 0.19 0.28 -0.32 -0.55 8.43 8.02 2dsnB1 GLY 212 HA2 0.14 0.02 0.29 -0.51 4.01 3.95 2dsnB1 GLY 212 HA3 0.16 0.08 0.44 -0.51 4.01 4.18 2dsnB1 LEU 213 H 0.25 0.33 -0.10 -0.55 8.37 8.30 2dsnB1 LEU 213 HA 0.18 0.25 0.89 -0.75 4.35 4.91 2dsnB1 LEU 213 HB2 0.25 -0.10 0.00 -0.04 1.64 1.75 2dsnB1 LEU 213 HB3 0.23 -0.03 -0.10 -0.04 1.64 1.70 2dsnB1 LEU 213 HG 0.21 0.17 -0.34 -0.04 1.64 1.64 2dsnB1 LEU 213 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 2dsnB1 LEU 213 HD23 0.10 0.03 -0.07 -0.04 0.89 0.91 2dsnB1 ARG 214 H 0.18 0.38 0.12 -0.55 8.46 8.59 2dsnB1 ARG 214 HA 0.16 -0.08 0.44 -0.75 4.34 4.10 2dsnB1 ARG 214 HB2 0.04 -0.02 0.04 -0.04 1.90 1.92 2dsnB1 ARG 214 HB3 0.11 0.06 -0.27 -0.04 1.80 1.66 2dsnB1 ARG 214 HG2 0.06 0.00 -0.20 -0.04 1.67 1.49 2dsnB1 ARG 214 HG3 -0.01 0.12 -0.37 -0.04 1.67 1.37 2dsnB1 ARG 214 HD2 0.04 -0.05 -0.10 -0.04 3.22 3.07 2dsnB1 ARG 214 HD3 0.06 -0.01 -0.16 -0.04 3.22 3.07 2dsnB1 ARG 215 H -0.44 0.05 0.12 -0.55 8.46 7.64 2dsnB1 ARG 215 HA -0.86 -0.00 0.47 -0.75 4.34 3.19 2dsnB1 ARG 215 HB2 -1.13 -0.08 0.14 -0.04 1.90 0.79 2dsnB1 ARG 215 HB3 -0.41 0.02 0.12 -0.04 1.80 1.49 2dsnB1 ARG 215 HG2 -0.38 0.21 -0.10 -0.04 1.67 1.36 2dsnB1 ARG 215 HG3 -0.52 -0.11 -0.01 -0.04 1.67 0.98 2dsnB1 ARG 215 HD2 -0.73 0.12 -0.18 -0.04 3.22 2.38 2dsnB1 ARG 215 HD3 -0.79 -0.14 -0.04 -0.04 3.22 2.21 2dsnB1 GLN 216 H -0.18 0.03 0.17 -0.55 8.47 7.94 2dsnB1 GLN 216 HA -0.09 0.17 0.58 -0.75 4.36 4.27 2dsnB1 GLN 216 HB2 -0.09 -0.07 0.03 -0.04 2.15 1.98 2dsnB1 GLN 216 HB3 -0.06 0.10 0.08 -0.04 2.02 2.09 2dsnB1 GLN 216 HG2 -0.02 -0.00 0.08 -0.04 2.40 2.42 2dsnB1 GLN 216 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.36 2dsnB1 GLN 216 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.91 2dsnB1 GLN 216 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 2dsnB1 PRO 217 HA -0.08 0.08 0.46 -0.51 4.44 4.39 2dsnB1 PRO 217 HB2 -0.05 0.01 0.09 -0.04 2.28 2.29 2dsnB1 PRO 217 HB3 -0.04 0.03 0.09 -0.04 2.02 2.06 2dsnB1 PRO 217 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 2dsnB1 PRO 217 HG3 -0.04 0.06 0.08 -0.04 2.03 2.09 2dsnB1 PRO 217 HD2 -0.05 0.09 0.19 -0.04 3.68 3.87 2dsnB1 PRO 217 HD3 -0.05 0.14 0.20 -0.04 3.65 3.90 2dsnB1 GLY 218 H -0.09 0.22 0.14 -0.55 8.43 8.15 2dsnB1 GLY 218 HA2 -0.10 0.04 0.30 -0.51 4.01 3.74 2dsnB1 GLY 218 HA3 -0.10 0.07 0.46 -0.51 4.01 3.94 2dsnB1 GLU 219 H -0.16 0.51 -0.20 -0.55 8.60 8.20 2dsnB1 GLU 219 HA -0.22 0.09 0.84 -0.75 4.29 4.24 2dsnB1 GLU 219 HB2 -0.18 0.02 -0.10 -0.04 2.09 1.80 2dsnB1 GLU 219 HB3 -0.20 0.12 0.10 -0.04 1.99 1.96 2dsnB1 GLU 219 HG2 -0.09 0.15 -0.19 -0.04 2.34 2.17 2dsnB1 GLU 219 HG3 -0.11 -0.07 -0.01 -0.04 2.34 2.11 2dsnB1 SER 220 H -0.14 0.09 0.10 -0.55 8.46 7.97 2dsnB1 SER 220 HA -0.21 0.31 0.42 -0.75 4.49 4.25 2dsnB1 SER 220 HB2 -0.06 0.04 -0.03 -0.04 3.95 3.85 2dsnB1 SER 220 HB3 -0.10 0.11 -0.24 -0.04 3.93 3.66 2dsnB1 PHE 221 H -0.04 0.24 0.18 -0.55 8.34 8.16 2dsnB1 PHE 221 HA -0.31 0.08 0.52 -0.75 4.62 4.16 2dsnB1 PHE 221 HB2 -0.19 0.00 0.26 -0.04 3.15 3.18 2dsnB1 PHE 221 HB3 -0.87 -0.01 0.06 -0.04 3.06 2.20 2dsnB1 PHE 221 HD2 -0.08 0.02 0.10 -0.04 7.28 7.29 2dsnB1 PHE 221 HE2 0.17 0.02 0.06 -0.04 7.38 7.60 2dsnB1 PHE 221 HZ 0.13 -0.02 0.16 -0.04 7.32 7.55 2dsnB1 ASP 222 H -0.03 0.55 0.07 -0.55 8.40 8.44 2dsnB1 ASP 222 HA -0.03 0.06 0.39 -0.75 4.63 4.28 2dsnB1 ASP 222 HB2 -0.00 -0.05 0.13 -0.04 2.71 2.74 2dsnB1 ASP 222 HB3 -0.00 0.03 -0.05 -0.04 2.70 2.64 2dsnB1 HIS 223 H 0.05 0.07 -0.23 -0.55 8.41 7.75 2dsnB1 HIS 223 HA -0.05 0.08 0.39 -0.75 4.63 4.30 2dsnB1 HIS 223 HB2 -0.06 -0.03 0.10 -0.04 3.26 3.23 2dsnB1 HIS 223 HB3 -0.07 0.05 0.09 -0.04 3.20 3.23 2dsnB1 HIS 223 HD2 -0.04 0.00 0.01 -0.04 6.97 6.90 2dsnB1 HIS 223 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.68 2dsnB1 TYR 224 H 0.07 0.52 -0.18 -0.55 8.29 8.15 2dsnB1 TYR 224 HA -0.02 0.04 0.40 -0.75 4.56 4.23 2dsnB1 TYR 224 HB2 -0.15 0.08 0.06 -0.04 3.06 3.01 2dsnB1 TYR 224 HB3 -0.24 0.04 0.16 -0.04 2.98 2.90 2dsnB1 TYR 224 HD2 -0.01 0.04 -0.00 -0.04 7.15 7.14 2dsnB1 TYR 224 HE2 -0.03 0.01 -0.14 -0.04 6.85 6.64 2dsnB1 PHE 225 H -0.14 0.76 -0.09 -0.55 8.34 8.31 2dsnB1 PHE 225 HA -0.68 -0.03 0.42 -0.75 4.62 3.58 2dsnB1 PHE 225 HB2 -0.19 0.14 0.15 -0.04 3.15 3.21 2dsnB1 PHE 225 HB3 -0.56 -0.06 0.04 -0.04 3.06 2.44 2dsnB1 PHE 225 HD2 -0.22 -0.04 -0.06 -0.04 7.28 6.92 2dsnB1 PHE 225 HE2 -0.30 -0.03 -0.07 -0.04 7.38 6.94 2dsnB1 PHE 225 HZ 0.00 0.00 -0.05 -0.04 7.32 7.24 2dsnB1 GLU 226 H -0.16 0.42 -0.29 -0.55 8.60 8.02 2dsnB1 GLU 226 HA -0.29 0.01 0.43 -0.75 4.29 3.68 2dsnB1 GLU 226 HB2 -0.27 0.15 0.13 -0.04 2.09 2.07 2dsnB1 GLU 226 HB3 -0.21 -0.02 0.02 -0.04 1.99 1.74 2dsnB1 GLU 226 HG2 -0.12 0.21 0.07 -0.04 2.34 2.46 2dsnB1 GLU 226 HG3 -0.13 -0.04 0.00 -0.04 2.34 2.12 2dsnB1 ARG 227 H -0.22 0.35 -0.31 -0.55 8.46 7.73 2dsnB1 ARG 227 HA -0.15 0.08 0.49 -0.75 4.34 4.00 2dsnB1 ARG 227 HB2 -0.07 0.15 0.18 -0.04 1.90 2.12 2dsnB1 ARG 227 HB3 -0.05 -0.04 -0.01 -0.04 1.80 1.66 2dsnB1 ARG 227 HG2 -0.11 -0.02 -0.00 -0.04 1.67 1.51 2dsnB1 ARG 227 HG3 -0.11 0.14 0.05 -0.04 1.67 1.71 2dsnB1 ARG 227 HD2 0.05 0.01 -0.00 -0.04 3.22 3.23 2dsnB1 ARG 227 HD3 0.10 -0.01 -0.01 -0.04 3.22 3.25 2dsnB1 LEU 228 H -0.42 0.47 -0.02 -0.55 8.37 7.85 2dsnB1 LEU 228 HA -0.24 -0.02 0.37 -0.75 4.35 3.71 2dsnB1 LEU 228 HB2 -0.73 0.09 0.13 -0.04 1.64 1.09 2dsnB1 LEU 228 HB3 -0.28 -0.05 -0.02 -0.04 1.64 1.24 2dsnB1 LEU 228 HG -0.96 0.22 -0.05 -0.04 1.64 0.80 2dsnB1 LEU 228 HD13 -0.68 -0.03 -0.06 -0.04 0.93 0.12 2dsnB1 LEU 228 HD23 -0.32 -0.03 -0.09 -0.04 0.89 0.42 2dsnB1 LYS 229 H -0.63 0.53 -0.27 -0.55 8.42 7.49 2dsnB1 LYS 229 HA -0.65 -0.02 0.34 -0.75 4.32 3.23 2dsnB1 LYS 229 HB2 -0.36 0.19 0.06 -0.04 1.87 1.72 2dsnB1 LYS 229 HB3 -0.28 -0.06 -0.01 -0.04 1.79 1.40 2dsnB1 LYS 229 HG2 -0.92 -0.05 0.01 -0.04 1.46 0.45 2dsnB1 LYS 229 HG3 -1.25 0.26 0.07 -0.04 1.46 0.51 2dsnB1 LYS 229 HD2 -0.32 0.02 -0.02 -0.04 1.69 1.33 2dsnB1 LYS 229 HD3 -0.24 -0.06 -0.08 -0.04 1.68 1.26 2dsnB1 LYS 229 HE2 -0.14 0.07 -0.09 -0.04 2.99 2.79 2dsnB1 LYS 229 HE3 -0.41 -0.02 -0.11 -0.04 2.99 2.41 2dsnB1 ARG 230 H -0.18 0.33 -0.52 -0.55 8.46 7.54 2dsnB1 ARG 230 HA -0.01 0.13 0.76 -0.75 4.34 4.47 2dsnB1 ARG 230 HB2 -0.09 0.08 0.09 -0.04 1.90 1.94 2dsnB1 ARG 230 HB3 -0.05 -0.05 0.15 -0.04 1.80 1.81 2dsnB1 ARG 230 HG2 -0.05 -0.03 -0.07 -0.04 1.67 1.48 2dsnB1 ARG 230 HG3 -0.12 0.01 -0.09 -0.04 1.67 1.42 2dsnB1 ARG 230 HD2 -0.11 0.07 0.01 -0.04 3.22 3.15 2dsnB1 ARG 230 HD3 -0.06 -0.04 0.01 -0.04 3.22 3.09 2dsnB1 SER 231 H -0.07 0.39 -0.31 -0.55 8.46 7.92 2dsnB1 SER 231 HA -0.09 0.23 0.74 -0.75 4.49 4.61 2dsnB1 SER 231 HB2 -0.11 0.01 0.13 -0.04 3.95 3.94 2dsnB1 SER 231 HB3 -0.10 0.14 0.05 -0.04 3.93 3.98 2dsnB1 PRO 232 HA -0.33 0.06 0.44 -0.51 4.44 4.10 2dsnB1 PRO 232 HB2 -1.81 0.00 0.04 -0.04 2.28 0.47 2dsnB1 PRO 232 HB3 -0.71 0.09 0.11 -0.04 2.02 1.48 2dsnB1 PRO 232 HG2 -0.06 0.14 0.12 -0.04 2.03 2.18 2dsnB1 PRO 232 HG3 -0.14 0.08 0.10 -0.04 2.03 2.03 2dsnB1 PRO 232 HD2 -0.23 0.09 0.22 -0.04 3.68 3.71 2dsnB1 PRO 232 HD3 -0.11 0.20 0.26 -0.04 3.65 3.96 2dsnB1 VAL 233 H -0.51 0.14 -0.31 -0.55 8.24 7.02 2dsnB1 VAL 233 HA -0.40 0.14 0.46 -0.75 4.13 3.58 2dsnB1 VAL 233 HB -0.41 -0.03 0.03 -0.04 2.12 1.67 2dsnB1 VAL 233 HG13 0.05 0.01 -0.15 -0.04 0.97 0.84 2dsnB1 VAL 233 HG23 0.19 0.01 -0.02 -0.04 0.95 1.08 2dsnB1 TRP 234 H -0.03 0.34 -0.47 -0.55 7.97 7.26 2dsnB1 TRP 234 HA -0.08 0.08 0.94 -0.75 4.62 4.81 2dsnB1 TRP 234 HB2 -0.03 -0.02 -0.11 -0.04 3.23 3.03 2dsnB1 TRP 234 HB3 -0.09 0.24 0.01 -0.04 3.23 3.35 2dsnB1 TRP 234 HD1 -0.03 0.24 0.04 -0.04 7.22 7.42 2dsnB1 TRP 234 HE1 0.00 -0.10 0.05 -0.04 10.20 10.11 2dsnB1 TRP 234 HE3 -0.06 0.11 0.06 -0.04 7.59 7.66 2dsnB1 TRP 234 HZ2 -0.48 -0.04 -0.06 -0.04 7.44 6.81 2dsnB1 TRP 234 HZ3 -0.92 -0.03 0.03 -0.04 7.13 6.16 2dsnB1 TRP 234 HH2 -1.84 -0.04 -0.01 -0.04 7.19 5.26 2dsnB1 THR 235 H -0.09 0.16 0.09 -0.55 8.28 7.89 2dsnB1 THR 235 HA -0.17 0.21 0.90 -0.75 4.39 4.57 2dsnB1 THR 235 HB -0.06 -0.04 0.08 -0.04 4.32 4.25 2dsnB1 THR 235 HG23 0.03 0.03 -0.12 -0.04 1.22 1.12 2dsnB1 SER 236 H -0.20 0.32 -0.03 -0.55 8.46 8.00 2dsnB1 SER 236 HA -0.11 0.23 0.88 -0.75 4.49 4.74 2dsnB1 SER 236 HB2 0.01 -0.06 0.18 -0.04 3.95 4.03 2dsnB1 SER 236 HB3 -0.16 0.06 0.13 -0.04 3.93 3.92 2dsnB1 THR 237 H -0.11 0.19 0.14 -0.55 8.28 7.96 2dsnB1 THR 237 HA -0.35 0.15 0.51 -0.75 4.39 3.94 2dsnB1 THR 237 HB -0.73 -0.01 0.08 -0.04 4.32 3.62 2dsnB1 THR 237 HG23 -0.41 0.02 -0.00 -0.04 1.22 0.79 2dsnB1 ASP 238 H -0.07 0.11 -0.18 -0.55 8.40 7.71 2dsnB1 ASP 238 HA -0.05 0.07 0.55 -0.75 4.63 4.45 2dsnB1 ASP 238 HB2 -0.86 0.05 0.06 -0.04 2.71 1.92 2dsnB1 ASP 238 HB3 0.21 0.08 0.13 -0.04 2.70 3.08 2dsnB1 THR 239 H 0.10 0.51 -0.25 -0.55 8.28 8.10 2dsnB1 THR 239 HA 0.16 0.12 0.76 -0.75 4.39 4.67 2dsnB1 THR 239 HB -0.02 0.10 0.06 -0.04 4.32 4.41 2dsnB1 THR 239 HG23 -0.07 -0.07 -0.54 -0.04 1.22 0.50 2dsnB1 ALA 240 H 0.13 0.76 0.00 -0.55 8.40 8.75 2dsnB1 ALA 240 HA 0.13 -0.01 0.35 -0.75 4.34 4.05 2dsnB1 ALA 240 HB3 0.19 0.06 -0.03 -0.04 1.41 1.59 2dsnB1 ARG 241 H -0.14 0.23 -0.11 -0.55 8.46 7.89 2dsnB1 ARG 241 HA -0.31 0.01 0.33 -0.75 4.34 3.62 2dsnB1 ARG 241 HB2 -1.34 0.03 0.13 -0.04 1.90 0.68 2dsnB1 ARG 241 HB3 -0.62 0.06 0.03 -0.04 1.80 1.23 2dsnB1 ARG 241 HG2 -0.47 -0.04 -0.25 -0.04 1.67 0.87 2dsnB1 ARG 241 HG3 -0.71 -0.08 0.02 -0.04 1.67 0.87 2dsnB1 ARG 241 HD2 -2.92 0.01 0.08 -0.04 3.22 0.35 2dsnB1 ARG 241 HD3 -0.89 0.17 0.00 -0.04 3.22 2.47 2dsnB1 TYR 242 H -0.03 0.13 -0.34 -0.55 8.29 7.50 2dsnB1 TYR 242 HA -0.16 0.05 0.45 -0.75 4.56 4.15 2dsnB1 TYR 242 HB2 -0.13 0.10 0.11 -0.04 3.06 3.10 2dsnB1 TYR 242 HB3 -0.05 0.11 0.17 -0.04 2.98 3.17 2dsnB1 TYR 242 HD2 -0.04 0.05 0.02 -0.04 7.15 7.14 2dsnB1 TYR 242 HE2 0.00 0.01 -0.04 -0.04 6.85 6.79 2dsnB1 ASP 243 H 0.06 0.41 -0.09 -0.55 8.40 8.23 2dsnB1 ASP 243 HA -0.15 0.04 0.24 -0.75 4.63 4.01 2dsnB1 ASP 243 HB2 0.08 0.05 0.11 -0.04 2.71 2.91 2dsnB1 ASP 243 HB3 0.06 0.00 0.03 -0.04 2.70 2.75 2dsnB1 LEU 244 H -0.08 0.38 -0.50 -0.55 8.37 7.63 2dsnB1 LEU 244 HA 0.00 0.03 0.55 -0.75 4.35 4.18 2dsnB1 LEU 244 HB2 0.03 0.07 0.06 -0.04 1.64 1.77 2dsnB1 LEU 244 HB3 -0.11 0.16 0.11 -0.04 1.64 1.76 2dsnB1 LEU 244 HG -0.03 -0.09 0.01 -0.04 1.64 1.48 2dsnB1 LEU 244 HD13 0.21 -0.02 0.06 -0.04 0.93 1.15 2dsnB1 LEU 244 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 2dsnB1 SER 245 H -0.21 0.39 -0.18 -0.55 8.46 7.91 2dsnB1 SER 245 HA -0.17 0.08 0.58 -0.75 4.49 4.23 2dsnB1 SER 245 HB2 -0.18 -0.10 0.16 -0.04 3.95 3.79 2dsnB1 SER 245 HB3 -0.23 0.15 0.18 -0.04 3.93 3.99 2dsnB1 VAL 246 H -0.10 0.14 0.15 -0.55 8.24 7.88 2dsnB1 VAL 246 HA 0.01 0.32 0.41 -0.75 4.13 4.12 2dsnB1 VAL 246 HB -0.10 -0.08 0.12 -0.04 2.12 2.02 2dsnB1 VAL 246 HG13 -0.09 0.04 -0.09 -0.04 0.97 0.78 2dsnB1 VAL 246 HG23 -0.08 0.05 -0.06 -0.04 0.95 0.82 2dsnB1 SER 247 H -0.11 0.05 -0.09 -0.55 8.46 7.77 2dsnB1 SER 247 HA -0.04 0.13 0.41 -0.75 4.49 4.23 2dsnB1 SER 247 HB2 0.00 0.06 0.00 -0.04 3.95 3.97 2dsnB1 SER 247 HB3 -0.04 0.01 0.07 -0.04 3.93 3.94 2dsnB1 GLY 248 H -0.36 0.05 -0.27 -0.55 8.43 7.31 2dsnB1 GLY 248 HA2 -0.62 0.01 0.39 -0.51 4.01 3.27 2dsnB1 GLY 248 HA3 -0.93 0.34 0.23 -0.51 4.01 3.15 2dsnB1 ALA 249 H -0.14 0.60 -0.25 -0.55 8.40 8.06 2dsnB1 ALA 249 HA -0.03 0.02 0.48 -0.75 4.34 4.05 2dsnB1 ALA 249 HB3 -0.01 0.08 -0.16 -0.04 1.41 1.29 2dsnB1 GLU 250 H -0.03 0.38 -0.30 -0.55 8.60 8.11 2dsnB1 GLU 250 HA 0.03 0.24 0.42 -0.75 4.29 4.23 2dsnB1 GLU 250 HB2 0.02 0.05 0.09 -0.04 2.09 2.21 2dsnB1 GLU 250 HB3 0.01 0.06 0.10 -0.04 1.99 2.12 2dsnB1 GLU 250 HG2 0.03 0.08 -0.38 -0.04 2.34 2.04 2dsnB1 GLU 250 HG3 0.03 -0.08 -0.11 -0.04 2.34 2.14 2dsnB1 LYS 251 H 0.03 0.39 -0.20 -0.55 8.42 8.07 2dsnB1 LYS 251 HA 0.13 0.04 0.41 -0.75 4.32 4.15 2dsnB1 LYS 251 HB2 0.14 0.09 0.15 -0.04 1.87 2.22 2dsnB1 LYS 251 HB3 0.22 -0.06 -0.01 -0.04 1.79 1.91 2dsnB1 LYS 251 HG2 0.11 -0.02 0.03 -0.04 1.46 1.54 2dsnB1 LYS 251 HG3 0.11 0.16 0.05 -0.04 1.46 1.73 2dsnB1 LYS 251 HD2 0.33 -0.04 -0.03 -0.04 1.69 1.91 2dsnB1 LYS 251 HD3 0.17 -0.02 -0.01 -0.04 1.68 1.78 2dsnB1 LYS 251 HE2 0.09 -0.03 -0.02 -0.04 2.99 2.99 2dsnB1 LYS 251 HE3 0.08 0.01 -0.01 -0.04 2.99 3.03 2dsnB1 LEU 252 H 0.09 0.46 -0.26 -0.55 8.37 8.11 2dsnB1 LEU 252 HA 0.23 -0.05 0.45 -0.75 4.35 4.22 2dsnB1 LEU 252 HB2 0.11 0.00 0.15 -0.04 1.64 1.86 2dsnB1 LEU 252 HB3 0.01 0.24 0.19 -0.04 1.64 2.04 2dsnB1 LEU 252 HG -0.08 -0.09 0.04 -0.04 1.64 1.47 2dsnB1 LEU 252 HD13 0.08 -0.03 -0.01 -0.04 0.93 0.93 2dsnB1 LEU 252 HD23 -0.12 0.02 -0.15 -0.04 0.89 0.60 2dsnB1 ASN 253 H 0.02 0.55 -0.14 -0.55 8.53 8.41 2dsnB1 ASN 253 HA -0.06 0.03 0.38 -0.75 4.76 4.35 2dsnB1 ASN 253 HB2 0.02 0.20 0.11 -0.04 2.88 3.17 2dsnB1 ASN 253 HB3 -0.01 -0.14 -0.32 -0.04 2.79 2.28 2dsnB1 ASN 253 HD21 -0.00 0.20 0.09 -0.04 7.03 7.27 2dsnB1 ASN 253 HD22 0.00 0.35 0.04 -0.04 7.74 8.09 2dsnB1 GLN 254 H 0.11 0.27 -0.44 -0.55 8.47 7.87 2dsnB1 GLN 254 HA 0.09 0.23 0.49 -0.75 4.36 4.42 2dsnB1 GLN 254 HB2 0.22 0.16 0.14 -0.04 2.15 2.63 2dsnB1 GLN 254 HB3 0.15 -0.11 0.06 -0.04 2.02 2.08 2dsnB1 GLN 254 HG2 0.09 0.27 0.11 -0.04 2.40 2.82 2dsnB1 GLN 254 HG3 0.10 -0.14 0.03 -0.04 2.39 2.34 2dsnB1 GLN 254 HE21 0.04 -0.06 0.01 -0.04 6.97 6.92 2dsnB1 GLN 254 HE22 0.05 -0.05 -0.00 -0.04 7.69 7.64 2dsnB1 TRP 255 H 0.16 0.27 -0.30 -0.55 7.97 7.55 2dsnB1 TRP 255 HA 0.06 0.24 1.04 -0.75 4.62 5.20 2dsnB1 TRP 255 HB2 0.09 -0.06 0.09 -0.04 3.23 3.31 2dsnB1 TRP 255 HB3 0.08 -0.03 -0.08 -0.04 3.23 3.15 2dsnB1 TRP 255 HD1 0.10 0.23 0.08 -0.04 7.22 7.58 2dsnB1 TRP 255 HE1 0.16 -0.10 -0.02 -0.04 10.20 10.20 2dsnB1 TRP 255 HE3 0.13 0.04 -0.11 -0.04 7.59 7.62 2dsnB1 TRP 255 HZ2 0.41 -0.12 -0.05 -0.04 7.44 7.64 2dsnB1 TRP 255 HZ3 0.17 0.07 -0.09 -0.04 7.13 7.24 2dsnB1 TRP 255 HH2 0.33 -0.05 -0.06 -0.04 7.19 7.37 2dsnB1 VAL 256 H -0.44 0.56 0.10 -0.55 8.24 7.91 2dsnB1 VAL 256 HA -0.38 0.07 0.73 -0.75 4.13 3.79 2dsnB1 VAL 256 HB -0.38 0.06 0.09 -0.04 2.12 1.84 2dsnB1 VAL 256 HG13 -0.17 -0.01 -0.31 -0.04 0.97 0.43 2dsnB1 VAL 256 HG23 -1.52 -0.02 -0.01 -0.04 0.95 -0.65 2dsnB1 GLN 257 H -0.02 0.22 0.11 -0.55 8.47 8.23 2dsnB1 GLN 257 HA -0.01 0.15 0.85 -0.75 4.36 4.60 2dsnB1 GLN 257 HB2 0.03 0.02 -0.04 -0.04 2.15 2.13 2dsnB1 GLN 257 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 2dsnB1 GLN 257 HG2 0.02 -0.05 -0.16 -0.04 2.40 2.18 2dsnB1 GLN 257 HG3 0.04 -0.02 -0.61 -0.04 2.39 1.75 2dsnB1 GLN 257 HE21 0.07 -0.05 -0.02 -0.04 6.97 6.92 2dsnB1 GLN 257 HE22 0.06 0.07 -0.07 -0.04 7.69 7.71 2dsnB1 ALA 258 H -0.06 0.08 0.10 -0.55 8.40 7.98 2dsnB1 ALA 258 HA -0.37 0.01 0.45 -0.75 4.34 3.68 2dsnB1 ALA 258 HB3 -0.48 0.02 -0.01 -0.04 1.41 0.90 2dsnB1 SER 259 H 0.25 0.09 0.16 -0.55 8.46 8.42 2dsnB1 SER 259 HA 0.04 0.20 0.66 -0.75 4.49 4.63 2dsnB1 SER 259 HB2 0.07 0.09 0.06 -0.04 3.95 4.12 2dsnB1 SER 259 HB3 0.10 -0.02 0.13 -0.04 3.93 4.09 2dsnB1 PRO 260 HA -0.04 0.10 0.48 -0.51 4.44 4.47 2dsnB1 PRO 260 HB2 -0.04 0.03 0.05 -0.04 2.28 2.27 2dsnB1 PRO 260 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 2dsnB1 PRO 260 HG2 -0.02 0.02 0.04 -0.04 2.03 2.03 2dsnB1 PRO 260 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 2dsnB1 PRO 260 HD2 0.01 0.06 0.26 -0.04 3.68 3.97 2dsnB1 PRO 260 HD3 0.00 0.23 0.22 -0.04 3.65 4.06 2dsnB1 ASN 261 H -0.02 0.01 -0.48 -0.55 8.53 7.49 2dsnB1 ASN 261 HA -0.11 0.21 0.70 -0.75 4.76 4.81 2dsnB1 ASN 261 HB2 -0.04 -0.03 -0.01 -0.04 2.88 2.76 2dsnB1 ASN 261 HB3 -0.09 0.05 0.12 -0.04 2.79 2.82 2dsnB1 ASN 261 HD21 -0.04 0.00 -0.03 -0.04 7.03 6.92 2dsnB1 ASN 261 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70 2dsnB1 THR 262 H -0.07 0.38 -0.24 -0.55 8.28 7.80 2dsnB1 THR 262 HA -0.13 0.38 1.00 -0.75 4.39 4.89 2dsnB1 THR 262 HB -0.25 -0.10 0.01 -0.04 4.32 3.94 2dsnB1 THR 262 HG23 -0.55 0.01 -0.39 -0.04 1.22 0.25 2dsnB1 TYR 263 H 0.03 0.70 0.38 -0.55 8.29 8.85 2dsnB1 TYR 263 HA -0.09 0.10 0.82 -0.75 4.56 4.63 2dsnB1 TYR 263 HB2 -0.09 -0.03 0.18 -0.04 3.06 3.09 2dsnB1 TYR 263 HB3 -0.07 -0.02 -0.06 -0.04 2.98 2.79 2dsnB1 TYR 263 HD2 -0.03 0.12 -0.19 -0.04 7.15 7.02 2dsnB1 TYR 263 HE2 -0.00 0.16 -0.16 -0.04 6.85 6.81 2dsnB1 TYR 264 H 0.00 0.43 0.34 -0.55 8.29 8.51 2dsnB1 TYR 264 HA -0.30 0.27 1.19 -0.75 4.56 4.96 2dsnB1 TYR 264 HB2 -1.05 0.20 0.01 -0.04 3.06 2.18 2dsnB1 TYR 264 HB3 -2.05 -0.05 -0.01 -0.04 2.98 0.84 2dsnB1 TYR 264 HD2 -0.75 0.03 -0.10 -0.04 7.15 6.29 2dsnB1 TYR 264 HE2 -0.16 0.11 -0.03 -0.04 6.85 6.73 2dsnB1 LEU 265 H 0.06 0.74 0.51 -0.55 8.37 9.14 2dsnB1 LEU 265 HA 0.09 0.24 1.14 -0.75 4.35 5.07 2dsnB1 LEU 265 HB2 0.12 -0.06 0.14 -0.04 1.64 1.80 2dsnB1 LEU 265 HB3 0.03 0.00 0.05 -0.04 1.64 1.68 2dsnB1 LEU 265 HG -0.04 0.04 0.01 -0.04 1.64 1.62 2dsnB1 LEU 265 HD13 -0.00 -0.03 -0.39 -0.04 0.93 0.46 2dsnB1 LEU 265 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 2dsnB1 SER 266 H 0.07 0.56 0.36 -0.55 8.46 8.91 2dsnB1 SER 266 HA 0.36 0.19 1.16 -0.75 4.49 5.45 2dsnB1 SER 266 HB2 0.17 0.14 0.03 -0.04 3.95 4.25 2dsnB1 SER 266 HB3 0.41 0.01 -0.17 -0.04 3.93 4.14 2dsnB1 PHE 267 H 0.38 0.63 0.39 -0.55 8.34 9.19 2dsnB1 PHE 267 HA 0.17 0.22 0.94 -0.75 4.62 5.19 2dsnB1 PHE 267 HB2 0.15 -0.06 0.21 -0.04 3.15 3.41 2dsnB1 PHE 267 HB3 0.12 0.00 0.01 -0.04 3.06 3.15 2dsnB1 PHE 267 HD2 0.02 0.04 -0.16 -0.04 7.28 7.13 2dsnB1 PHE 267 HE2 -0.16 0.01 -0.10 -0.04 7.38 7.10 2dsnB1 PHE 267 HZ -0.28 0.02 -0.06 -0.04 7.32 6.96 2dsnB1 SER 268 H 0.23 0.73 0.31 -0.55 8.46 9.19 2dsnB1 SER 268 HA 0.11 0.06 0.89 -0.75 4.49 4.79 2dsnB1 SER 268 HB2 0.08 0.02 -0.05 -0.04 3.95 3.96 2dsnB1 SER 268 HB3 0.04 0.01 0.02 -0.04 3.93 3.95 2dsnB1 THR 269 H 0.07 0.20 0.22 -0.55 8.28 8.21 2dsnB1 THR 269 HA 0.09 0.31 1.07 -0.75 4.39 5.12 2dsnB1 THR 269 HB 0.02 0.33 0.07 -0.04 4.32 4.69 2dsnB1 THR 269 HG23 -0.01 -0.02 -0.25 -0.04 1.22 0.90 2dsnB1 GLU 270 H 0.04 0.66 0.38 -0.55 8.60 9.14 2dsnB1 GLU 270 HA 0.03 0.05 0.39 -0.75 4.29 4.01 2dsnB1 GLU 270 HB2 0.04 -0.05 0.02 -0.04 2.09 2.06 2dsnB1 GLU 270 HB3 0.02 0.03 -0.24 -0.04 1.99 1.75 2dsnB1 GLU 270 HG2 0.03 0.03 -0.17 -0.04 2.34 2.19 2dsnB1 GLU 270 HG3 0.04 0.05 -0.20 -0.04 2.34 2.19 2dsnB1 ARG 271 H 0.06 0.57 0.23 -0.55 8.46 8.76 2dsnB1 ARG 271 HA 0.06 0.21 0.61 -0.75 4.34 4.46 2dsnB1 ARG 271 HB2 0.04 -0.03 -0.45 -0.04 1.90 1.42 2dsnB1 ARG 271 HB3 0.06 -0.07 0.04 -0.04 1.80 1.79 2dsnB1 ARG 271 HG2 0.05 -0.13 -0.03 -0.04 1.67 1.51 2dsnB1 ARG 271 HG3 0.07 0.02 0.04 -0.04 1.67 1.76 2dsnB1 ARG 271 HD2 0.04 0.13 -0.11 -0.04 3.22 3.24 2dsnB1 ARG 271 HD3 0.01 -0.12 -0.36 -0.04 3.22 2.71 2dsnB1 THR 272 H 0.11 0.20 0.12 -0.55 8.28 8.16 2dsnB1 THR 272 HA 0.11 0.20 1.01 -0.75 4.39 4.96 2dsnB1 THR 272 HB 0.11 0.10 0.04 -0.04 4.32 4.53 2dsnB1 THR 272 HG23 0.05 0.00 -0.33 -0.04 1.22 0.90 2dsnB1 TYR 273 H -0.17 0.59 0.32 -0.55 8.29 8.48 2dsnB1 TYR 273 HA -0.00 0.16 0.85 -0.75 4.56 4.82 2dsnB1 TYR 273 HB2 -0.02 0.05 0.05 -0.04 3.06 3.11 2dsnB1 TYR 273 HB3 0.02 -0.01 -0.09 -0.04 2.98 2.86 2dsnB1 TYR 273 HD2 0.01 0.08 -0.41 -0.04 7.15 6.79 2dsnB1 TYR 273 HE2 -0.13 0.06 -0.16 -0.04 6.85 6.58 2dsnB1 ARG 274 H -0.02 0.15 0.13 -0.55 8.46 8.16 2dsnB1 ARG 274 HA -0.52 0.25 0.73 -0.75 4.34 4.05 2dsnB1 ARG 274 HB2 -0.30 -0.05 0.04 -0.04 1.90 1.55 2dsnB1 ARG 274 HB3 -0.05 -0.04 0.12 -0.04 1.80 1.80 2dsnB1 ARG 274 HG2 0.00 0.15 -0.13 -0.04 1.67 1.65 2dsnB1 ARG 274 HG3 -0.05 0.12 -0.05 -0.04 1.67 1.64 2dsnB1 ARG 274 HD2 0.11 -0.02 -0.01 -0.04 3.22 3.27 2dsnB1 ARG 274 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.16 2dsnB1 GLY 275 H 0.14 0.77 0.24 -0.55 8.43 9.04 2dsnB1 GLY 275 HA2 0.10 0.10 0.45 -0.51 4.01 4.16 2dsnB1 GLY 275 HA3 0.19 -0.07 0.33 -0.51 4.01 3.95 2dsnB1 ALA 276 H 0.01 0.14 0.13 -0.55 8.40 8.13 2dsnB1 ALA 276 HA 0.03 0.25 0.70 -0.75 4.34 4.57 2dsnB1 ALA 276 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 2dsnB1 LEU 277 H 0.06 -0.08 -0.20 -0.55 8.37 7.61 2dsnB1 LEU 277 HA 0.02 0.25 0.81 -0.75 4.35 4.68 2dsnB1 LEU 277 HB2 0.08 -0.17 0.18 -0.04 1.64 1.69 2dsnB1 LEU 277 HB3 0.04 0.09 0.04 -0.04 1.64 1.77 2dsnB1 LEU 277 HG 0.02 -0.11 -0.04 -0.04 1.64 1.47 2dsnB1 LEU 277 HD13 0.05 0.01 0.01 -0.04 0.93 0.95 2dsnB1 LEU 277 HD23 0.01 0.04 -0.04 -0.04 0.89 0.87 2dsnB1 THR 278 H 0.07 -0.02 0.11 -0.55 8.28 7.88 2dsnB1 THR 278 HA 0.03 0.34 0.97 -0.75 4.39 4.97 2dsnB1 THR 278 HB 0.02 0.05 0.13 -0.04 4.32 4.48 2dsnB1 THR 278 HG23 0.02 0.01 -0.10 -0.04 1.22 1.10 2dsnB1 GLY 279 H 0.07 -0.05 -0.10 -0.55 8.43 7.81 2dsnB1 GLY 279 HA2 0.05 0.15 0.29 -0.51 4.01 3.99 2dsnB1 GLY 279 HA3 0.05 0.17 0.68 -0.51 4.01 4.41 2dsnB1 ASN 280 H 0.08 -0.19 -0.02 -0.55 8.53 7.86 2dsnB1 ASN 280 HA 0.01 0.22 0.59 -0.75 4.76 4.83 2dsnB1 ASN 280 HB2 -0.03 -0.22 0.07 -0.04 2.88 2.66 2dsnB1 ASN 280 HB3 -0.32 0.23 0.10 -0.04 2.79 2.75 2dsnB1 ASN 280 HD21 -0.04 0.02 0.03 -0.04 7.03 7.00 2dsnB1 ASN 280 HD22 -0.05 -0.03 0.01 -0.04 7.74 7.63 2dsnB1 HIS 281 H -0.09 0.69 0.36 -0.55 8.41 8.83 2dsnB1 HIS 281 HA -0.09 0.28 1.07 -0.75 4.63 5.13 2dsnB1 HIS 281 HB2 -0.11 0.14 -0.03 -0.04 3.26 3.23 2dsnB1 HIS 281 HB3 -0.11 -0.11 -0.11 -0.04 3.20 2.83 2dsnB1 HIS 281 HD2 -0.01 0.17 -0.24 -0.04 6.97 6.84 2dsnB1 HIS 281 HE1 0.03 0.00 -0.15 -0.04 7.75 7.59 2dsnB1 TYR 282 H -0.33 0.57 0.34 -0.55 8.29 8.32 2dsnB1 TYR 282 HA -0.17 0.21 0.83 -0.75 4.56 4.67 2dsnB1 TYR 282 HB2 -1.65 -0.04 -0.03 -0.04 3.06 1.30 2dsnB1 TYR 282 HB3 -0.27 0.07 0.02 -0.04 2.98 2.76 2dsnB1 TYR 282 HD2 -0.26 0.10 -0.10 -0.04 7.15 6.84 2dsnB1 TYR 282 HE2 -0.04 -0.05 -0.08 -0.04 6.85 6.64 2dsnB1 PRO 283 HA 0.06 0.10 0.62 -0.51 4.44 4.71 2dsnB1 PRO 283 HB2 0.08 0.07 0.02 -0.04 2.28 2.41 2dsnB1 PRO 283 HB3 0.05 -0.10 0.09 -0.04 2.02 2.02 2dsnB1 PRO 283 HG2 0.11 0.02 0.10 -0.04 2.03 2.21 2dsnB1 PRO 283 HG3 0.06 0.27 0.15 -0.04 2.03 2.47 2dsnB1 PRO 283 HD2 0.10 0.10 0.19 -0.04 3.68 4.03 2dsnB1 PRO 283 HD3 0.00 0.09 0.04 -0.04 3.65 3.74 2dsnB1 GLU 284 H 0.12 0.50 0.31 -0.55 8.60 8.99 2dsnB1 GLU 284 HA 0.27 0.08 0.49 -0.75 4.29 4.38 2dsnB1 GLU 284 HB2 0.11 -0.03 -0.05 -0.04 2.09 2.08 2dsnB1 GLU 284 HB3 0.11 0.05 0.03 -0.04 1.99 2.13 2dsnB1 GLU 284 HG2 0.23 0.01 -0.21 -0.04 2.34 2.32 2dsnB1 GLU 284 HG3 0.17 -0.05 -0.58 -0.04 2.34 1.84 2dsnB1 LEU 285 H 0.08 0.11 0.13 -0.55 8.37 8.15 2dsnB1 LEU 285 HA 0.07 0.07 0.46 -0.75 4.35 4.20 2dsnB1 LEU 285 HB2 0.04 0.01 0.09 -0.04 1.64 1.75 2dsnB1 LEU 285 HB3 0.04 0.02 0.13 -0.04 1.64 1.79 2dsnB1 LEU 285 HG 0.04 0.02 -0.21 -0.04 1.64 1.44 2dsnB1 LEU 285 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 2dsnB1 LEU 285 HD23 0.03 -0.01 0.07 -0.04 0.89 0.93 2dsnB1 GLY 286 H 0.06 0.16 0.13 -0.55 8.43 8.23 2dsnB1 GLY 286 HA2 0.05 0.00 0.33 -0.51 4.01 3.88 2dsnB1 GLY 286 HA3 0.05 0.18 0.72 -0.51 4.01 4.45 2dsnB1 MET 287 H 0.07 0.40 -0.34 -0.55 8.47 8.05 2dsnB1 MET 287 HA 0.06 -0.06 0.39 -0.75 4.52 4.16 2dsnB1 MET 287 HB2 0.07 0.09 0.09 -0.04 2.15 2.36 2dsnB1 MET 287 HB3 0.07 0.07 0.02 -0.04 2.03 2.15 2dsnB1 MET 287 HG2 0.07 0.10 -0.11 -0.04 2.63 2.65 2dsnB1 MET 287 HG3 0.07 -0.11 0.05 -0.04 2.56 2.53 2dsnB1 MET 287 HE3 0.06 0.04 -0.19 -0.04 2.10 1.97 2dsnB1 ASN 288 H 0.07 -0.03 0.17 -0.55 8.53 8.20 2dsnB1 ASN 288 HA 0.08 0.17 0.43 -0.75 4.76 4.68 2dsnB1 ASN 288 HB2 0.10 0.09 0.11 -0.04 2.88 3.14 2dsnB1 ASN 288 HB3 0.08 0.01 0.16 -0.04 2.79 3.00 2dsnB1 ASN 288 HD21 0.15 0.03 0.06 -0.04 7.03 7.24 2dsnB1 ASN 288 HD22 0.10 -0.03 0.13 -0.04 7.74 7.91 2dsnB1 ALA 289 H 0.08 0.20 0.20 -0.55 8.40 8.33 2dsnB1 ALA 289 HA 0.06 0.13 0.37 -0.75 4.34 4.15 2dsnB1 ALA 289 HB3 0.07 0.03 0.10 -0.04 1.41 1.58 2dsnB1 PHE 290 H 0.22 0.10 -0.14 -0.55 8.34 7.98 2dsnB1 PHE 290 HA 0.03 0.13 0.41 -0.75 4.62 4.43 2dsnB1 PHE 290 HB2 0.03 0.06 0.09 -0.04 3.15 3.29 2dsnB1 PHE 290 HB3 0.04 -0.08 0.07 -0.04 3.06 3.05 2dsnB1 PHE 290 HD2 0.03 -0.01 -0.10 -0.04 7.28 7.16 2dsnB1 PHE 290 HE2 0.00 0.02 -0.09 -0.04 7.38 7.27 2dsnB1 PHE 290 HZ -0.03 0.18 -0.02 -0.04 7.32 7.41 2dsnB1 SER 291 H 0.20 0.08 -0.15 -0.55 8.46 8.05 2dsnB1 SER 291 HA -0.01 0.05 0.47 -0.75 4.49 4.25 2dsnB1 SER 291 HB2 0.11 0.06 0.12 -0.04 3.95 4.20 2dsnB1 SER 291 HB3 0.08 -0.04 0.10 -0.04 3.93 4.03 2dsnB1 ALA 292 H 0.04 0.58 -0.20 -0.55 8.40 8.27 2dsnB1 ALA 292 HA 0.03 -0.04 0.35 -0.75 4.34 3.93 2dsnB1 ALA 292 HB3 0.05 0.03 -0.04 -0.04 1.41 1.40 2dsnB1 VAL 293 H -0.06 0.40 -0.23 -0.55 8.24 7.80 2dsnB1 VAL 293 HA -0.02 0.14 0.70 -0.75 4.13 4.20 2dsnB1 VAL 293 HB -0.09 0.03 0.16 -0.04 2.12 2.17 2dsnB1 VAL 293 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 2dsnB1 VAL 293 HG23 0.01 -0.00 0.01 -0.04 0.95 0.92 2dsnB1 VAL 294 H -0.33 0.60 0.16 -0.55 8.24 8.11 2dsnB1 VAL 294 HA -0.15 0.19 0.79 -0.75 4.13 4.21 2dsnB1 VAL 294 HB -1.17 0.04 0.08 -0.04 2.12 1.02 2dsnB1 VAL 294 HG13 -0.18 -0.02 -0.05 -0.04 0.97 0.68 2dsnB1 VAL 294 HG23 -0.38 -0.01 0.00 -0.04 0.95 0.52 2dsnB1 CYS 295 H -0.15 0.33 0.17 -0.55 8.50 8.30 2dsnB1 CYS 295 HA 0.02 0.20 1.11 -0.75 4.58 5.16 2dsnB1 CYS 295 HB2 0.04 0.07 0.26 -0.04 2.97 3.30 2dsnB1 CYS 295 HB3 0.09 -0.05 0.03 -0.04 2.97 3.00 2dsnB1 ALA 296 H 0.01 0.74 0.20 -0.55 8.40 8.81 2dsnB1 ALA 296 HA 0.04 -0.10 0.28 -0.75 4.34 3.81 2dsnB1 ALA 296 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 2dsnB1 PRO 297 HA -0.09 0.12 0.42 -0.51 4.44 4.39 2dsnB1 PRO 297 HB2 0.05 -0.00 -0.05 -0.04 2.28 2.24 2dsnB1 PRO 297 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 2dsnB1 PRO 297 HG2 0.02 0.18 0.02 -0.04 2.03 2.22 2dsnB1 PRO 297 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 2dsnB1 PRO 297 HD2 0.01 0.03 -0.48 -0.04 3.68 3.19 2dsnB1 PRO 297 HD3 0.01 0.21 0.01 -0.04 3.65 3.83 2dsnB1 PHE 298 H 0.17 0.22 -0.35 -0.55 8.34 7.83 2dsnB1 PHE 298 HA 0.01 0.06 0.44 -0.75 4.62 4.37 2dsnB1 PHE 298 HB2 -0.00 0.00 0.08 -0.04 3.15 3.19 2dsnB1 PHE 298 HB3 -0.01 0.14 0.14 -0.04 3.06 3.28 2dsnB1 PHE 298 HD2 -0.02 0.00 -0.13 -0.04 7.28 7.09 2dsnB1 PHE 298 HE2 -0.19 0.11 -0.15 -0.04 7.38 7.10 2dsnB1 PHE 298 HZ -0.96 0.06 -0.28 -0.04 7.32 6.09 2dsnB1 LEU 299 H 0.18 0.55 -0.04 -0.55 8.37 8.51 2dsnB1 LEU 299 HA 0.05 -0.03 0.30 -0.75 4.35 3.91 2dsnB1 LEU 299 HB2 0.07 0.05 -0.03 -0.04 1.64 1.68 2dsnB1 LEU 299 HB3 0.06 0.00 -0.18 -0.04 1.64 1.48 2dsnB1 LEU 299 HG 0.22 0.09 -0.10 -0.04 1.64 1.81 2dsnB1 LEU 299 HD13 0.08 -0.03 -0.52 -0.04 0.93 0.42 2dsnB1 LEU 299 HD23 0.13 -0.02 -0.14 -0.04 0.89 0.83 2dsnB1 GLY 300 H -0.06 0.54 -0.37 -0.55 8.43 8.00 2dsnB1 GLY 300 HA2 -0.05 0.20 0.62 -0.51 4.01 4.27 2dsnB1 GLY 300 HA3 -0.12 0.19 0.38 -0.51 4.01 3.95 2dsnB1 SER 301 H -0.17 0.31 -0.37 -0.55 8.46 7.68 2dsnB1 SER 301 HA -0.12 0.09 0.88 -0.75 4.49 4.59 2dsnB1 SER 301 HB2 -0.10 -0.10 0.06 -0.04 3.95 3.77 2dsnB1 SER 301 HB3 -0.16 -0.00 -0.07 -0.04 3.93 3.65 2dsnB1 TYR 302 H -0.30 0.51 0.15 -0.55 8.29 8.09 2dsnB1 TYR 302 HA -0.34 -0.01 0.47 -0.75 4.56 3.93 2dsnB1 TYR 302 HB2 -1.68 -0.03 0.07 -0.04 3.06 1.38 2dsnB1 TYR 302 HB3 -0.65 -0.01 0.06 -0.04 2.98 2.33 2dsnB1 TYR 302 HD2 -0.18 -0.04 -0.11 -0.04 7.15 6.77 2dsnB1 TYR 302 HE2 -0.05 -0.05 -0.06 -0.04 6.85 6.65 2dsnB1 ARG 303 H -0.66 0.18 0.26 -0.55 8.46 7.69 2dsnB1 ARG 303 HA -0.40 0.22 0.80 -0.75 4.34 4.22 2dsnB1 ARG 303 HB2 -0.26 -0.05 0.06 -0.04 1.90 1.61 2dsnB1 ARG 303 HB3 -0.23 0.00 0.06 -0.04 1.80 1.59 2dsnB1 ARG 303 HG2 -0.13 -0.00 -0.23 -0.04 1.67 1.27 2dsnB1 ARG 303 HG3 -0.17 0.19 -0.42 -0.04 1.67 1.23 2dsnB1 ARG 303 HD2 -0.11 -0.01 -0.04 -0.04 3.22 3.03 2dsnB1 ARG 303 HD3 -0.10 -0.06 -0.04 -0.04 3.22 2.98 2dsnB1 ASN 304 H -0.36 0.57 0.09 -0.55 8.53 8.28 2dsnB1 ASN 304 HA -0.29 0.20 0.73 -0.75 4.76 4.64 2dsnB1 ASN 304 HB2 -0.26 0.11 -0.04 -0.04 2.88 2.64 2dsnB1 ASN 304 HB3 -0.27 -0.08 0.19 -0.04 2.79 2.59 2dsnB1 ASN 304 HD21 -0.05 0.03 0.01 -0.04 7.03 6.99 2dsnB1 ASN 304 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 2dsnB1 PRO 305 HA -0.11 0.07 0.38 -0.51 4.44 4.27 2dsnB1 PRO 305 HB2 -0.08 0.02 0.05 -0.04 2.28 2.24 2dsnB1 PRO 305 HB3 -0.07 0.07 0.06 -0.04 2.02 2.04 2dsnB1 PRO 305 HG2 -0.09 0.08 0.04 -0.04 2.03 2.02 2dsnB1 PRO 305 HG3 -0.11 0.06 0.02 -0.04 2.03 1.96 2dsnB1 PRO 305 HD2 -0.14 0.11 0.13 -0.04 3.68 3.74 2dsnB1 PRO 305 HD3 -0.21 0.19 -0.22 -0.04 3.65 3.36 2dsnB1 THR 306 H -0.10 0.11 -0.19 -0.55 8.28 7.56 2dsnB1 THR 306 HA -0.05 0.11 0.36 -0.75 4.39 4.05 2dsnB1 THR 306 HB -0.07 -0.04 0.02 -0.04 4.32 4.20 2dsnB1 THR 306 HG23 -0.04 0.02 -0.05 -0.04 1.22 1.11 2dsnB1 LEU 307 H -0.13 0.16 -0.28 -0.55 8.37 7.57 2dsnB1 LEU 307 HA -0.08 0.21 0.72 -0.75 4.35 4.45 2dsnB1 LEU 307 HB2 -0.22 -0.03 0.06 -0.04 1.64 1.41 2dsnB1 LEU 307 HB3 -0.17 0.02 0.10 -0.04 1.64 1.55 2dsnB1 LEU 307 HG -0.09 -0.08 -0.06 -0.04 1.64 1.36 2dsnB1 LEU 307 HD13 -0.11 -0.00 -0.02 -0.04 0.93 0.76 2dsnB1 LEU 307 HD23 -0.06 0.04 -0.08 -0.04 0.89 0.75 2dsnB1 GLY 308 H -0.12 0.32 -0.31 -0.55 8.43 7.78 2dsnB1 GLY 308 HA2 -0.07 0.03 0.25 -0.51 4.01 3.72 2dsnB1 GLY 308 HA3 -0.04 0.12 0.49 -0.51 4.01 4.07 2dsnB1 ILE 309 H -0.30 0.34 -0.20 -0.55 8.25 7.54 2dsnB1 ILE 309 HA -1.08 0.08 0.55 -0.75 4.18 2.98 2dsnB1 ILE 309 HB -0.45 -0.17 0.18 -0.04 1.89 1.41 2dsnB1 ILE 309 HG12 -1.87 0.06 -0.06 -0.04 1.49 -0.43 2dsnB1 ILE 309 HG13 -0.62 0.04 -0.17 -0.04 1.21 0.41 2dsnB1 ILE 309 HG23 -0.55 0.02 -0.07 -0.04 0.93 0.28 2dsnB1 ILE 309 HD13 -0.48 -0.01 -0.03 -0.04 0.88 0.32 2dsnB1 ASP 310 H 0.10 0.21 0.11 -0.55 8.40 8.26 2dsnB1 ASP 310 HA -0.05 0.23 0.76 -0.75 4.63 4.82 2dsnB1 ASP 310 HB2 0.02 -0.15 0.18 -0.04 2.71 2.72 2dsnB1 ASP 310 HB3 -0.01 0.07 -0.16 -0.04 2.70 2.56 2dsnB1 ASP 311 H 0.04 0.20 0.12 -0.55 8.40 8.21 2dsnB1 ASP 311 HA 0.05 0.16 0.34 -0.75 4.63 4.42 2dsnB1 ASP 311 HB2 0.04 -0.03 0.12 -0.04 2.71 2.80 2dsnB1 ASP 311 HB3 0.06 0.06 0.05 -0.04 2.70 2.82 2dsnB1 ARG 312 H 0.12 0.06 -0.33 -0.55 8.46 7.75 2dsnB1 ARG 312 HA -0.00 0.11 0.46 -0.75 4.34 4.15 2dsnB1 ARG 312 HB2 0.13 0.01 0.01 -0.04 1.90 2.01 2dsnB1 ARG 312 HB3 -0.06 0.03 0.07 -0.04 1.80 1.80 2dsnB1 ARG 312 HG2 0.01 0.03 0.01 -0.04 1.67 1.69 2dsnB1 ARG 312 HG3 0.05 -0.08 0.02 -0.04 1.67 1.63 2dsnB1 ARG 312 HD2 0.03 0.02 0.00 -0.04 3.22 3.23 2dsnB1 ARG 312 HD3 0.06 0.03 0.01 -0.04 3.22 3.27 2dsnB1 TRP 313 H 0.30 0.51 -0.34 -0.55 7.97 7.89 2dsnB1 TRP 313 HA -0.06 0.02 0.68 -0.75 4.62 4.50 2dsnB1 TRP 313 HB2 -0.05 0.23 0.03 -0.04 3.23 3.40 2dsnB1 TRP 313 HB3 -0.03 -0.02 0.05 -0.04 3.23 3.19 2dsnB1 TRP 313 HD1 -0.04 -0.14 0.01 -0.04 7.22 7.00 2dsnB1 TRP 313 HE1 -0.03 0.11 -0.05 -0.04 10.20 10.19 2dsnB1 TRP 313 HE3 -0.01 -0.07 0.04 -0.04 7.59 7.50 2dsnB1 TRP 313 HZ2 -0.03 0.05 -0.05 -0.04 7.44 7.37 2dsnB1 TRP 313 HZ3 -0.02 -0.02 -0.15 -0.04 7.13 6.90 2dsnB1 TRP 313 HH2 -0.03 0.23 -0.02 -0.04 7.19 7.33 2dsnB1 LEU 314 H 0.02 0.29 -0.28 -0.55 8.37 7.85 2dsnB1 LEU 314 HA -0.01 0.31 0.47 -0.75 4.35 4.36 2dsnB1 LEU 314 HB2 -0.00 0.07 0.08 -0.04 1.64 1.76 2dsnB1 LEU 314 HB3 0.01 -0.04 0.11 -0.04 1.64 1.68 2dsnB1 LEU 314 HG 0.04 -0.04 -0.02 -0.04 1.64 1.58 2dsnB1 LEU 314 HD13 0.02 0.03 -0.07 -0.04 0.93 0.87 2dsnB1 LEU 314 HD23 -0.02 -0.02 -0.48 -0.04 0.89 0.33 2dsnB1 GLU 315 H -0.39 0.15 -0.17 -0.55 8.60 7.64 2dsnB1 GLU 315 HA -0.67 0.02 0.40 -0.75 4.29 3.29 2dsnB1 GLU 315 HB2 -0.50 0.08 0.05 -0.04 2.09 1.67 2dsnB1 GLU 315 HB3 -0.23 -0.01 0.05 -0.04 1.99 1.76 2dsnB1 GLU 315 HG2 -0.07 -0.06 -0.16 -0.04 2.34 2.01 2dsnB1 GLU 315 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.26 2dsnB1 ASN 316 H -0.04 0.18 0.21 -0.55 8.53 8.34 2dsnB1 ASN 316 HA -0.03 0.09 0.80 -0.75 4.76 4.87 2dsnB1 ASN 316 HB2 0.02 -0.13 -0.14 -0.04 2.88 2.60 2dsnB1 ASN 316 HB3 -0.01 0.29 -0.44 -0.04 2.79 2.60 2dsnB1 ASN 316 HD21 -0.00 0.06 -0.18 -0.04 7.03 6.86 2dsnB1 ASN 316 HD22 -0.03 0.62 -0.28 -0.04 7.74 8.01 2dsnB1 ASP 317 H 0.03 0.43 0.21 -0.55 8.40 8.53 2dsnB1 ASP 317 HA 0.05 0.17 0.81 -0.75 4.63 4.91 2dsnB1 ASP 317 HB2 0.08 -0.02 0.12 -0.04 2.71 2.85 2dsnB1 ASP 317 HB3 0.07 0.30 -0.23 -0.04 2.70 2.80 2dsnB1 GLY 318 H 0.05 0.21 -0.30 -0.55 8.43 7.84 2dsnB1 GLY 318 HA2 0.06 0.11 0.21 -0.51 4.01 3.88 2dsnB1 GLY 318 HA3 0.08 0.11 0.70 -0.51 4.01 4.39 2dsnB1 ILE 319 H 0.01 -0.13 -0.28 -0.55 8.25 7.30 2dsnB1 ILE 319 HA 0.07 0.25 0.86 -0.75 4.18 4.61 2dsnB1 ILE 319 HB -0.72 -0.03 0.00 -0.04 1.89 1.10 2dsnB1 ILE 319 HG12 0.08 -0.14 -0.46 -0.04 1.49 0.93 2dsnB1 ILE 319 HG13 0.07 0.01 -0.10 -0.04 1.21 1.14 2dsnB1 ILE 319 HG23 0.05 0.02 -0.10 -0.04 0.93 0.86 2dsnB1 ILE 319 HD13 0.23 0.06 -0.00 -0.04 0.88 1.13 2dsnB1 VAL 320 H -0.05 -0.07 0.12 -0.55 8.24 7.68 2dsnB1 VAL 320 HA 0.03 0.17 0.98 -0.75 4.13 4.56 2dsnB1 VAL 320 HB 0.02 -0.04 -0.03 -0.04 2.12 2.03 2dsnB1 VAL 320 HG13 -0.00 0.10 -0.26 -0.04 0.97 0.77 2dsnB1 VAL 320 HG23 -0.07 0.01 -0.16 -0.04 0.95 0.68 2dsnB1 ASN 321 H 0.06 0.12 0.22 -0.55 8.53 8.38 2dsnB1 ASN 321 HA -0.01 0.23 0.60 -0.75 4.76 4.83 2dsnB1 ASN 321 HB2 -0.13 -0.08 0.16 -0.04 2.88 2.79 2dsnB1 ASN 321 HB3 0.01 0.31 0.20 -0.04 2.79 3.26 2dsnB1 ASN 321 HD21 0.26 -0.14 0.07 -0.04 7.03 7.18 2dsnB1 ASN 321 HD22 0.25 0.78 0.16 -0.04 7.74 8.89 2dsnB1 THR 322 H -0.10 0.66 0.28 -0.55 8.28 8.57 2dsnB1 THR 322 HA -0.06 0.01 0.34 -0.75 4.39 3.92 2dsnB1 THR 322 HB -0.11 0.05 -0.02 -0.04 4.32 4.20 2dsnB1 THR 322 HG23 -0.04 -0.02 -0.17 -0.04 1.22 0.95 2dsnB1 VAL 323 H -0.32 0.22 -0.15 -0.55 8.24 7.44 2dsnB1 VAL 323 HA -0.25 0.06 0.32 -0.75 4.13 3.51 2dsnB1 VAL 323 HB -0.42 0.23 0.10 -0.04 2.12 1.99 2dsnB1 VAL 323 HG13 -1.51 -0.02 -0.18 -0.04 0.97 -0.78 2dsnB1 VAL 323 HG23 -0.37 -0.01 -0.02 -0.04 0.95 0.51 2dsnB1 SER 324 H -0.39 0.34 -0.49 -0.55 8.46 7.38 2dsnB1 SER 324 HA -0.32 0.12 0.46 -0.75 4.49 3.99 2dsnB1 SER 324 HB2 -0.39 -0.01 0.05 -0.04 3.95 3.55 2dsnB1 SER 324 HB3 -0.15 0.14 0.07 -0.04 3.93 3.95 2dsnB1 MET 325 H -0.13 0.44 -0.33 -0.55 8.47 7.91 2dsnB1 MET 325 HA 0.02 0.33 0.67 -0.75 4.52 4.78 2dsnB1 MET 325 HB2 -0.00 0.08 0.07 -0.04 2.15 2.26 2dsnB1 MET 325 HB3 0.05 -0.08 0.08 -0.04 2.03 2.04 2dsnB1 MET 325 HG2 -0.01 -0.00 -0.34 -0.04 2.63 2.24 2dsnB1 MET 325 HG3 -0.05 0.12 -0.09 -0.04 2.56 2.49 2dsnB1 MET 325 HE3 0.05 0.03 -0.21 -0.04 2.10 1.92 2dsnB1 ASN 326 H -0.10 0.23 -0.14 -0.55 8.53 7.97 2dsnB1 ASN 326 HA -0.02 0.02 0.32 -0.75 4.76 4.33 2dsnB1 ASN 326 HB2 -0.04 -0.03 0.01 -0.04 2.88 2.79 2dsnB1 ASN 326 HB3 -0.05 -0.06 -0.01 -0.04 2.79 2.63 2dsnB1 ASN 326 HD21 -0.08 0.04 -0.10 -0.04 7.03 6.84 2dsnB1 ASN 326 HD22 -0.05 -0.05 -0.10 -0.04 7.74 7.50 2dsnB1 GLY 327 H -0.27 0.16 -0.49 -0.55 8.43 7.29 2dsnB1 GLY 327 HA2 -1.87 0.02 0.15 -0.51 4.01 1.80 2dsnB1 GLY 327 HA3 -1.06 0.17 0.41 -0.51 4.01 3.01 2dsnB1 PRO 328 HA -0.18 -0.01 0.34 -0.51 4.44 4.09 2dsnB1 PRO 328 HB2 -0.12 0.08 -0.08 -0.04 2.28 2.11 2dsnB1 PRO 328 HB3 -0.16 0.06 0.05 -0.04 2.02 1.94 2dsnB1 PRO 328 HG2 -0.25 -0.00 0.04 -0.04 2.03 1.78 2dsnB1 PRO 328 HG3 -0.14 0.09 0.03 -0.04 2.03 1.96 2dsnB1 PRO 328 HD2 -2.21 0.11 0.10 -0.04 3.68 1.63 2dsnB1 PRO 328 HD3 -1.60 0.08 0.05 -0.04 3.65 2.15 2dsnB1 LYS 329 H -0.08 -0.02 0.09 -0.55 8.42 7.87 2dsnB1 LYS 329 HA -0.06 0.27 0.76 -0.75 4.32 4.53 2dsnB1 LYS 329 HB2 -0.05 -0.09 0.05 -0.04 1.87 1.75 2dsnB1 LYS 329 HB3 -0.03 -0.01 -0.03 -0.04 1.79 1.67 2dsnB1 LYS 329 HG2 -0.10 0.08 -0.22 -0.04 1.46 1.19 2dsnB1 LYS 329 HG3 -0.17 0.16 -0.63 -0.04 1.46 0.78 2dsnB1 LYS 329 HD2 -0.07 -0.04 -0.07 -0.04 1.69 1.47 2dsnB1 LYS 329 HD3 -0.11 -0.03 -0.14 -0.04 1.68 1.36 2dsnB1 LYS 329 HE2 -0.11 -0.09 -0.04 -0.04 2.99 2.70 2dsnB1 LYS 329 HE3 -0.16 -0.04 -0.02 -0.04 2.99 2.72 2dsnB1 ARG 330 H 0.02 0.03 0.14 -0.55 8.46 8.10 2dsnB1 ARG 330 HA 0.04 0.07 0.56 -0.75 4.34 4.26 2dsnB1 ARG 330 HB2 0.08 0.01 0.19 -0.04 1.90 2.14 2dsnB1 ARG 330 HB3 0.06 0.03 0.06 -0.04 1.80 1.91 2dsnB1 ARG 330 HG2 0.13 0.04 0.03 -0.04 1.67 1.83 2dsnB1 ARG 330 HG3 0.18 -0.06 0.10 -0.04 1.67 1.84 2dsnB1 ARG 330 HD2 0.46 -0.02 0.01 -0.04 3.22 3.63 2dsnB1 ARG 330 HD3 0.20 0.05 0.06 -0.04 3.22 3.49 2dsnB1 GLY 331 H 0.03 0.16 0.22 -0.55 8.43 8.29 2dsnB1 GLY 331 HA2 0.03 -0.02 0.28 -0.51 4.01 3.79 2dsnB1 GLY 331 HA3 0.04 0.12 0.43 -0.51 4.01 4.09 2dsnB1 SER 332 H 0.01 0.37 -0.46 -0.55 8.46 7.82 2dsnB1 SER 332 HA 0.01 0.34 0.85 -0.75 4.49 4.93 2dsnB1 SER 332 HB2 -0.03 0.01 -0.38 -0.04 3.95 3.50 2dsnB1 SER 332 HB3 -0.04 0.04 -0.53 -0.04 3.93 3.36 2dsnB1 SER 333 H 0.02 0.18 0.10 -0.55 8.46 8.22 2dsnB1 SER 333 HA 0.01 0.19 0.79 -0.75 4.49 4.73 2dsnB1 SER 333 HB2 0.02 -0.02 0.12 -0.04 3.95 4.03 2dsnB1 SER 333 HB3 0.02 0.00 -0.03 -0.04 3.93 3.89 2dsnB1 ASP 334 H 0.01 -0.01 -0.08 -0.55 8.40 7.79 2dsnB1 ASP 334 HA 0.04 0.06 0.49 -0.75 4.63 4.46 2dsnB1 ASP 334 HB2 0.04 0.10 0.03 -0.04 2.71 2.83 2dsnB1 ASP 334 HB3 0.32 0.06 -0.02 -0.04 2.70 3.02 2dsnB1 ARG 335 H 0.07 0.17 0.25 -0.55 8.46 8.39 2dsnB1 ARG 335 HA 0.05 0.18 0.85 -0.75 4.34 4.66 2dsnB1 ARG 335 HB2 0.03 0.01 0.14 -0.04 1.90 2.04 2dsnB1 ARG 335 HB3 0.04 0.00 -0.02 -0.04 1.80 1.77 2dsnB1 ARG 335 HG2 0.02 0.04 -0.03 -0.04 1.67 1.66 2dsnB1 ARG 335 HG3 0.02 0.06 0.00 -0.04 1.67 1.71 2dsnB1 ARG 335 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2dsnB1 ARG 335 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 2dsnB1 ILE 336 H 0.05 0.24 0.15 -0.55 8.25 8.14 2dsnB1 ILE 336 HA 0.20 0.19 1.03 -0.75 4.18 4.84 2dsnB1 ILE 336 HB 0.01 -0.04 0.03 -0.04 1.89 1.85 2dsnB1 ILE 336 HG12 -0.02 0.03 -0.23 -0.04 1.49 1.24 2dsnB1 ILE 336 HG13 -0.01 0.02 -0.46 -0.04 1.21 0.72 2dsnB1 ILE 336 HG23 0.04 -0.01 -0.19 -0.04 0.93 0.73 2dsnB1 ILE 336 HD13 -0.19 -0.01 -0.42 -0.04 0.88 0.21 2dsnB1 VAL 337 H 0.11 0.83 0.33 -0.55 8.24 8.97 2dsnB1 VAL 337 HA 0.04 0.20 0.98 -0.75 4.13 4.60 2dsnB1 VAL 337 HB 0.04 0.06 0.01 -0.04 2.12 2.19 2dsnB1 VAL 337 HG13 0.04 -0.01 -0.24 -0.04 0.97 0.71 2dsnB1 VAL 337 HG23 0.07 0.00 -0.09 -0.04 0.95 0.89 2dsnB1 PRO 338 HA 0.06 0.05 0.64 -0.51 4.44 4.68 2dsnB1 PRO 338 HB2 0.03 0.10 0.01 -0.04 2.28 2.37 2dsnB1 PRO 338 HB3 0.02 -0.04 0.11 -0.04 2.02 2.08 2dsnB1 PRO 338 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2dsnB1 PRO 338 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 2dsnB1 PRO 338 HD2 0.02 0.10 0.25 -0.04 3.68 4.01 2dsnB1 PRO 338 HD3 0.02 0.12 0.14 -0.04 3.65 3.90 2dsnB1 TYR 339 H 0.16 0.59 0.27 -0.55 8.29 8.75 2dsnB1 TYR 339 HA 0.00 -0.02 0.34 -0.75 4.56 4.13 2dsnB1 TYR 339 HB2 -0.04 0.05 -0.08 -0.04 3.06 2.95 2dsnB1 TYR 339 HB3 -0.02 0.02 0.13 -0.04 2.98 3.07 2dsnB1 TYR 339 HD2 -0.01 0.05 -0.08 -0.04 7.15 7.07 2dsnB1 TYR 339 HE2 -0.00 0.04 -0.21 -0.04 6.85 6.63 2dsnB1 ASP 340 H -0.23 0.12 0.16 -0.55 8.40 7.90 2dsnB1 ASP 340 HA -0.22 0.22 0.90 -0.75 4.63 4.77 2dsnB1 ASP 340 HB2 -0.10 -0.02 0.18 -0.04 2.71 2.73 2dsnB1 ASP 340 HB3 -0.07 0.14 0.00 -0.04 2.70 2.73 2dsnB1 GLY 341 H -1.71 0.07 -0.13 -0.55 8.43 6.12 2dsnB1 GLY 341 HA2 -0.53 0.02 0.29 -0.51 4.01 3.27 2dsnB1 GLY 341 HA3 -0.26 0.22 0.78 -0.51 4.01 4.24 2dsnB1 THR 342 H -0.18 0.09 -0.27 -0.55 8.28 7.38 2dsnB1 THR 342 HA 0.06 0.21 0.91 -0.75 4.39 4.82 2dsnB1 THR 342 HB 0.04 0.09 -0.04 -0.04 4.32 4.37 2dsnB1 THR 342 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 2dsnB1 LEU 343 H 0.13 0.20 0.07 -0.55 8.37 8.22 2dsnB1 LEU 343 HA 0.20 0.00 0.55 -0.75 4.35 4.35 2dsnB1 LEU 343 HB2 -0.00 0.04 0.08 -0.04 1.64 1.71 2dsnB1 LEU 343 HB3 0.10 0.06 -0.04 -0.04 1.64 1.72 2dsnB1 LEU 343 HG 0.18 -0.07 -0.07 -0.04 1.64 1.64 2dsnB1 LEU 343 HD13 -0.11 0.02 -0.09 -0.04 0.93 0.71 2dsnB1 LEU 343 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 2dsnB1 LYS 344 H 0.16 0.13 0.19 -0.55 8.42 8.34 2dsnB1 LYS 344 HA 0.11 0.16 0.88 -0.75 4.32 4.71 2dsnB1 LYS 344 HB2 0.05 -0.03 0.02 -0.04 1.87 1.86 2dsnB1 LYS 344 HB3 0.01 0.07 0.02 -0.04 1.79 1.86 2dsnB1 LYS 344 HG2 0.04 0.00 -0.10 -0.04 1.46 1.36 2dsnB1 LYS 344 HG3 0.08 0.07 -0.27 -0.04 1.46 1.30 2dsnB1 LYS 344 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 2dsnB1 LYS 344 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 2dsnB1 LYS 344 HE2 0.02 0.03 -0.07 -0.04 2.99 2.92 2dsnB1 LYS 344 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2dsnB1 LYS 345 H -0.16 0.12 0.15 -0.55 8.42 7.97 2dsnB1 LYS 345 HA -0.48 0.07 0.59 -0.75 4.32 3.75 2dsnB1 LYS 345 HB2 -0.32 -0.08 0.12 -0.04 1.87 1.55 2dsnB1 LYS 345 HB3 -0.29 0.25 -0.07 -0.04 1.79 1.63 2dsnB1 LYS 345 HG2 -1.04 -0.04 -0.31 -0.04 1.46 0.03 2dsnB1 LYS 345 HG3 -1.80 -0.04 -0.08 -0.04 1.46 -0.49 2dsnB1 LYS 345 HD2 -0.26 -0.09 0.01 -0.04 1.69 1.31 2dsnB1 LYS 345 HD3 -0.27 0.08 -0.04 -0.04 1.68 1.41 2dsnB1 LYS 345 HE2 -0.15 0.05 -0.05 -0.04 2.99 2.80 2dsnB1 LYS 345 HE3 -0.11 0.03 0.03 -0.04 2.99 2.90 2dsnB1 GLY 346 H -0.11 0.74 0.29 -0.55 8.43 8.81 2dsnB1 GLY 346 HA2 -0.01 0.20 0.26 -0.51 4.01 3.95 2dsnB1 GLY 346 HA3 -0.06 -0.00 0.40 -0.51 4.01 3.83 2dsnB1 VAL 347 H -0.06 0.24 -0.33 -0.55 8.24 7.53 2dsnB1 VAL 347 HA -0.12 0.13 0.87 -0.75 4.13 4.26 2dsnB1 VAL 347 HB 0.03 -0.00 -0.05 -0.04 2.12 2.06 2dsnB1 VAL 347 HG13 -0.01 0.02 -0.24 -0.04 0.97 0.69 2dsnB1 VAL 347 HG23 0.01 -0.00 -0.33 -0.04 0.95 0.59 2dsnB1 TRP 348 H 0.18 0.75 0.36 -0.55 7.97 8.71 2dsnB1 TRP 348 HA 0.06 0.12 0.74 -0.75 4.62 4.80 2dsnB1 TRP 348 HB2 -0.07 -0.02 0.25 -0.04 3.23 3.35 2dsnB1 TRP 348 HB3 -0.05 0.08 -0.01 -0.04 3.23 3.21 2dsnB1 TRP 348 HD1 -0.18 0.11 -0.07 -0.04 7.22 7.03 2dsnB1 TRP 348 HE1 -0.37 -0.03 -0.05 -0.04 10.20 9.71 2dsnB1 TRP 348 HE3 0.02 0.01 -0.29 -0.04 7.59 7.28 2dsnB1 TRP 348 HZ2 -0.22 0.01 -0.09 -0.04 7.44 7.10 2dsnB1 TRP 348 HZ3 0.18 0.00 -0.14 -0.04 7.13 7.13 2dsnB1 TRP 348 HH2 0.22 -0.03 -0.11 -0.04 7.19 7.23 2dsnB1 ASN 349 H 0.12 0.83 0.39 -0.55 8.53 9.33 2dsnB1 ASN 349 HA 0.12 0.22 0.81 -0.75 4.76 5.16 2dsnB1 ASN 349 HB2 0.06 0.03 0.40 -0.04 2.88 3.33 2dsnB1 ASN 349 HB3 0.11 -0.09 0.10 -0.04 2.79 2.86 2dsnB1 ASN 349 HD21 0.13 0.42 0.26 -0.04 7.03 7.79 2dsnB1 ASN 349 HD22 0.08 0.34 0.27 -0.04 7.74 8.39 2dsnB1 ASP 350 H 0.10 0.67 0.22 -0.55 8.40 8.84 2dsnB1 ASP 350 HA 0.03 0.07 0.60 -0.75 4.63 4.58 2dsnB1 ASP 350 HB2 0.05 0.10 -0.01 -0.04 2.71 2.81 2dsnB1 ASP 350 HB3 0.05 -0.08 0.14 -0.04 2.70 2.77 2dsnB1 MET 351 H -0.24 0.69 0.52 -0.55 8.47 8.89 2dsnB1 MET 351 HA -0.16 0.04 0.57 -0.75 4.52 4.22 2dsnB1 MET 351 HB2 -1.47 0.08 0.16 -0.04 2.15 0.87 2dsnB1 MET 351 HB3 -0.67 -0.06 0.17 -0.04 2.03 1.43 2dsnB1 MET 351 HG2 -0.49 0.10 0.23 -0.04 2.63 2.44 2dsnB1 MET 351 HG3 -0.79 -0.06 0.01 -0.04 2.56 1.69 2dsnB1 MET 351 HE3 -0.91 -0.01 -0.02 -0.04 2.10 1.12 2dsnB1 GLY 352 H -0.02 0.00 -0.31 -0.55 8.43 7.55 2dsnB1 GLY 352 HA2 0.02 0.00 0.28 -0.51 4.01 3.80 2dsnB1 GLY 352 HA3 0.04 0.27 0.87 -0.51 4.01 4.68 2dsnB1 THR 353 H -0.01 0.21 0.14 -0.55 8.28 8.07 2dsnB1 THR 353 HA 0.19 0.20 0.88 -0.75 4.39 4.90 2dsnB1 THR 353 HB 0.01 0.02 0.02 -0.04 4.32 4.32 2dsnB1 THR 353 HG23 0.04 -0.02 -0.37 -0.04 1.22 0.83 2dsnB1 TYR 354 H 0.32 0.72 0.34 -0.55 8.29 9.12 2dsnB1 TYR 354 HA 0.06 0.18 0.93 -0.75 4.56 4.97 2dsnB1 TYR 354 HB2 -0.02 0.03 0.11 -0.04 3.06 3.14 2dsnB1 TYR 354 HB3 -0.09 -0.03 -0.05 -0.04 2.98 2.77 2dsnB1 TYR 354 HD2 0.24 0.00 -0.16 -0.04 7.15 7.18 2dsnB1 TYR 354 HE2 0.33 0.06 -0.15 -0.04 6.85 7.05 2dsnB1 ASN 355 H 0.04 0.20 0.10 -0.55 8.53 8.32 2dsnB1 ASN 355 HA 0.03 0.33 0.69 -0.75 4.76 5.05 2dsnB1 ASN 355 HB2 0.02 0.01 0.11 -0.04 2.88 2.99 2dsnB1 ASN 355 HB3 0.03 -0.01 0.22 -0.04 2.79 3.00 2dsnB1 ASN 355 HD21 0.06 -0.10 -0.03 -0.04 7.03 6.92 2dsnB1 ASN 355 HD22 0.04 0.39 0.12 -0.04 7.74 8.25 2dsnB1 VAL 356 H -0.03 0.48 0.07 -0.55 8.24 8.20 2dsnB1 VAL 356 HA -0.13 0.12 0.70 -0.75 4.13 4.07 2dsnB1 VAL 356 HB -0.41 -0.00 -0.13 -0.04 2.12 1.54 2dsnB1 VAL 356 HG13 -0.55 0.03 -0.21 -0.04 0.97 0.20 2dsnB1 VAL 356 HG23 -0.75 -0.01 -0.38 -0.04 0.95 -0.23 2dsnB1 ASP 357 H -0.05 0.12 0.09 -0.55 8.40 8.02 2dsnB1 ASP 357 HA 0.03 0.23 0.76 -0.75 4.63 4.89 2dsnB1 ASP 357 HB2 0.07 0.27 0.23 -0.04 2.71 3.24 2dsnB1 ASP 357 HB3 0.04 0.09 0.08 -0.04 2.70 2.87 2dsnB1 HIS 358 H 0.17 0.61 0.30 -0.55 8.41 8.95 2dsnB1 HIS 358 HA 0.05 0.13 0.36 -0.75 4.63 4.41 2dsnB1 HIS 358 HB2 0.06 -0.03 0.11 -0.04 3.26 3.35 2dsnB1 HIS 358 HB3 0.06 -0.02 0.02 -0.04 3.20 3.22 2dsnB1 HIS 358 HD2 -0.02 0.01 -0.11 -0.04 6.97 6.81 2dsnB1 HIS 358 HE1 -0.20 0.33 0.16 -0.04 7.75 7.99 2dsnB1 LEU 359 H 0.08 0.03 -0.17 -0.55 8.37 7.77 2dsnB1 LEU 359 HA -0.15 0.23 0.75 -0.75 4.35 4.42 2dsnB1 LEU 359 HB2 0.05 -0.03 0.02 -0.04 1.64 1.64 2dsnB1 LEU 359 HB3 -0.01 0.04 -0.03 -0.04 1.64 1.60 2dsnB1 LEU 359 HG 0.15 -0.09 -0.07 -0.04 1.64 1.59 2dsnB1 LEU 359 HD13 0.10 0.02 -0.06 -0.04 0.93 0.95 2dsnB1 LEU 359 HD23 0.04 0.04 -0.10 -0.04 0.89 0.84 2dsnB1 GLU 360 H -0.03 0.02 -0.17 -0.55 8.60 7.88 2dsnB1 GLU 360 HA 0.00 0.31 0.49 -0.75 4.29 4.33 2dsnB1 GLU 360 HB2 -0.09 -0.08 0.08 -0.04 2.09 1.96 2dsnB1 GLU 360 HB3 -0.01 0.11 -0.02 -0.04 1.99 2.03 2dsnB1 GLU 360 HG2 0.04 0.28 -0.18 -0.04 2.34 2.44 2dsnB1 GLU 360 HG3 0.02 -0.25 0.05 -0.04 2.34 2.11 2dsnB1 ILE 361 H -0.17 0.39 -0.33 -0.55 8.25 7.59 2dsnB1 ILE 361 HA -0.26 0.09 0.28 -0.75 4.18 3.53 2dsnB1 ILE 361 HB -0.28 0.04 -0.11 -0.04 1.89 1.50 2dsnB1 ILE 361 HG12 -0.28 -0.02 -0.14 -0.04 1.49 1.01 2dsnB1 ILE 361 HG13 -0.30 0.02 -0.05 -0.04 1.21 0.84 2dsnB1 ILE 361 HG23 -0.22 0.03 -0.21 -0.04 0.93 0.49 2dsnB1 ILE 361 HD13 -1.03 0.00 -0.09 -0.04 0.88 -0.27 2dsnB1 ILE 362 H -0.31 0.14 -0.53 -0.55 8.25 7.00 2dsnB1 ILE 362 HA -0.20 0.22 0.85 -0.75 4.18 4.29 2dsnB1 ILE 362 HB -0.98 0.12 0.23 -0.04 1.89 1.21 2dsnB1 ILE 362 HG12 -0.77 0.02 0.07 -0.04 1.49 0.77 2dsnB1 ILE 362 HG13 -0.56 -0.10 -0.03 -0.04 1.21 0.48 2dsnB1 ILE 362 HG23 -1.33 -0.01 -0.12 -0.04 0.93 -0.58 2dsnB1 ILE 362 HD13 -1.36 0.01 0.03 -0.04 0.88 -0.48 2dsnB1 GLY 363 H -0.06 0.33 -0.37 -0.55 8.43 7.78 2dsnB1 GLY 363 HA2 0.05 0.11 0.29 -0.51 4.01 3.95 2dsnB1 GLY 363 HA3 -0.05 0.20 0.33 -0.51 4.01 3.98 2dsnB1 VAL 364 H -0.18 0.21 -0.24 -0.55 8.24 7.48 2dsnB1 VAL 364 HA 0.11 0.04 0.47 -0.75 4.13 4.01 2dsnB1 VAL 364 HB -0.09 -0.08 0.10 -0.04 2.12 2.01 2dsnB1 VAL 364 HG13 0.18 -0.01 -0.05 -0.04 0.97 1.05 2dsnB1 VAL 364 HG23 -0.20 0.03 0.02 -0.04 0.95 0.76 2dsnB1 ASP 365 H 0.01 0.20 -0.37 -0.55 8.40 7.70 2dsnB1 ASP 365 HA 0.07 0.25 0.84 -0.75 4.63 5.04 2dsnB1 ASP 365 HB2 0.05 -0.12 -0.10 -0.04 2.71 2.50 2dsnB1 ASP 365 HB3 0.04 -0.13 -0.10 -0.04 2.70 2.47 2dsnB1 PRO 366 HA 0.08 0.11 0.48 -0.51 4.44 4.61 2dsnB1 PRO 366 HB2 0.06 0.01 0.02 -0.04 2.28 2.34 2dsnB1 PRO 366 HB3 0.07 0.09 0.08 -0.04 2.02 2.22 2dsnB1 PRO 366 HG2 0.06 0.01 0.07 -0.04 2.03 2.13 2dsnB1 PRO 366 HG3 0.06 0.07 0.08 -0.04 2.03 2.19 2dsnB1 PRO 366 HD2 0.06 -0.00 0.24 -0.04 3.68 3.94 2dsnB1 PRO 366 HD3 0.08 0.22 0.15 -0.04 3.65 4.06 2dsnB1 ASN 367 H 0.10 0.18 -0.01 -0.55 8.53 8.25 2dsnB1 ASN 367 HA 0.08 0.10 0.42 -0.75 4.76 4.61 2dsnB1 ASN 367 HB2 0.08 0.15 0.02 -0.04 2.88 3.09 2dsnB1 ASN 367 HB3 0.18 0.01 0.12 -0.04 2.79 3.06 2dsnB1 ASN 367 HD21 0.04 0.14 0.04 -0.04 7.03 7.21 2dsnB1 ASN 367 HD22 0.00 -0.13 0.05 -0.04 7.74 7.62 2dsnB1 PRO 368 HA 0.05 0.12 0.44 -0.51 4.44 4.54 2dsnB1 PRO 368 HB2 0.04 0.03 0.02 -0.04 2.28 2.33 2dsnB1 PRO 368 HB3 0.03 0.07 0.09 -0.04 2.02 2.18 2dsnB1 PRO 368 HG2 0.04 0.07 0.07 -0.04 2.03 2.17 2dsnB1 PRO 368 HG3 0.05 0.06 0.09 -0.04 2.03 2.18 2dsnB1 PRO 368 HD2 0.06 0.12 0.15 -0.04 3.68 3.97 2dsnB1 PRO 368 HD3 0.06 0.11 0.08 -0.04 3.65 3.86 2dsnB1 SER 369 H 0.08 0.06 -0.30 -0.55 8.46 7.75 2dsnB1 SER 369 HA 0.06 0.11 0.43 -0.75 4.49 4.34 2dsnB1 SER 369 HB2 0.09 0.00 -0.02 -0.04 3.95 3.99 2dsnB1 SER 369 HB3 0.08 0.02 0.07 -0.04 3.93 4.07 2dsnB1 PHE 370 H 0.20 0.46 -0.35 -0.55 8.34 8.10 2dsnB1 PHE 370 HA 0.05 0.11 0.79 -0.75 4.62 4.82 2dsnB1 PHE 370 HB2 0.02 -0.01 -0.03 -0.04 3.15 3.09 2dsnB1 PHE 370 HB3 0.02 0.14 0.16 -0.04 3.06 3.33 2dsnB1 PHE 370 HD2 0.02 0.05 -0.07 -0.04 7.28 7.24 2dsnB1 PHE 370 HE2 -0.11 0.07 -0.10 -0.04 7.38 7.20 2dsnB1 PHE 370 HZ -1.01 0.05 -0.09 -0.04 7.32 6.23 2dsnB1 ASP 371 H -0.04 0.23 0.05 -0.55 8.40 8.09 2dsnB1 ASP 371 HA -0.21 0.15 0.58 -0.75 4.63 4.40 2dsnB1 ASP 371 HB2 -0.06 0.13 0.10 -0.04 2.71 2.84 2dsnB1 ASP 371 HB3 -0.08 -0.01 0.22 -0.04 2.70 2.79 2dsnB1 ILE 372 H -0.52 0.52 0.03 -0.55 8.25 7.73 2dsnB1 ILE 372 HA -0.96 0.05 0.26 -0.75 4.18 2.79 2dsnB1 ILE 372 HB -0.23 0.10 0.02 -0.04 1.89 1.74 2dsnB1 ILE 372 HG12 0.58 -0.05 -0.24 -0.04 1.49 1.74 2dsnB1 ILE 372 HG13 0.41 0.02 -0.03 -0.04 1.21 1.57 2dsnB1 ILE 372 HG23 0.13 0.02 -0.03 -0.04 0.93 1.01 2dsnB1 ILE 372 HD13 0.25 0.03 -0.26 -0.04 0.88 0.86 2dsnB1 ARG 373 H -0.29 0.13 -0.19 -0.55 8.46 7.56 2dsnB1 ARG 373 HA -0.26 0.08 0.33 -0.75 4.34 3.73 2dsnB1 ARG 373 HB2 -0.88 0.03 0.06 -0.04 1.90 1.07 2dsnB1 ARG 373 HB3 -0.40 -0.01 0.02 -0.04 1.80 1.36 2dsnB1 ARG 373 HG2 -0.44 0.02 -0.12 -0.04 1.67 1.09 2dsnB1 ARG 373 HG3 -1.57 -0.01 -0.01 -0.04 1.67 0.03 2dsnB1 ARG 373 HD2 -0.54 -0.01 -0.02 -0.04 3.22 2.61 2dsnB1 ARG 373 HD3 -0.39 0.04 -0.06 -0.04 3.22 2.77 2dsnB1 ALA 374 H -0.17 0.09 -0.23 -0.55 8.40 7.55 2dsnB1 ALA 374 HA -0.07 0.08 0.38 -0.75 4.34 3.97 2dsnB1 ALA 374 HB3 -0.06 0.04 0.06 -0.04 1.41 1.41 2dsnB1 PHE 375 H -0.01 0.41 -0.24 -0.55 8.34 7.95 2dsnB1 PHE 375 HA -0.12 0.04 0.36 -0.75 4.62 4.14 2dsnB1 PHE 375 HB2 -0.10 -0.01 0.01 -0.04 3.15 3.01 2dsnB1 PHE 375 HB3 -0.26 0.12 0.11 -0.04 3.06 2.99 2dsnB1 PHE 375 HD2 -0.88 0.01 -0.17 -0.04 7.28 6.20 2dsnB1 PHE 375 HE2 -1.23 -0.00 -0.12 -0.04 7.38 5.99 2dsnB1 PHE 375 HZ -1.17 -0.02 -0.10 -0.04 7.32 5.99 2dsnB1 TYR 376 H 0.26 0.48 -0.14 -0.55 8.29 8.34 2dsnB1 TYR 376 HA -0.10 0.04 0.46 -0.75 4.56 4.21 2dsnB1 TYR 376 HB2 0.24 0.10 0.08 -0.04 3.06 3.44 2dsnB1 TYR 376 HB3 0.07 -0.02 -0.04 -0.04 2.98 2.95 2dsnB1 TYR 376 HD2 0.16 0.12 -0.03 -0.04 7.15 7.37 2dsnB1 TYR 376 HE2 0.21 0.04 -0.06 -0.04 6.85 7.00 2dsnB1 LEU 377 H 0.04 0.48 -0.16 -0.55 8.37 8.19 2dsnB1 LEU 377 HA -0.09 0.05 0.43 -0.75 4.35 3.99 2dsnB1 LEU 377 HB2 -0.03 0.03 0.11 -0.04 1.64 1.70 2dsnB1 LEU 377 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 2dsnB1 LEU 377 HG 0.06 0.03 -0.01 -0.04 1.64 1.67 2dsnB1 LEU 377 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2dsnB1 LEU 377 HD23 0.15 0.02 -0.08 -0.04 0.89 0.94 2dsnB1 ARG 378 H -0.13 0.58 -0.19 -0.55 8.46 8.17 2dsnB1 ARG 378 HA -0.10 0.06 0.41 -0.75 4.34 3.96 2dsnB1 ARG 378 HB2 -0.09 0.03 0.11 -0.04 1.90 1.91 2dsnB1 ARG 378 HB3 -0.21 0.09 0.11 -0.04 1.80 1.75 2dsnB1 ARG 378 HG2 -0.10 -0.02 -0.16 -0.04 1.67 1.34 2dsnB1 ARG 378 HG3 -0.05 0.00 0.03 -0.04 1.67 1.61 2dsnB1 ARG 378 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2dsnB1 ARG 378 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2dsnB1 LEU 379 H -0.33 0.39 -0.24 -0.55 8.37 7.64 2dsnB1 LEU 379 HA -0.22 0.02 0.40 -0.75 4.35 3.80 2dsnB1 LEU 379 HB2 -0.64 0.02 0.06 -0.04 1.64 1.04 2dsnB1 LEU 379 HB3 -0.32 0.10 0.14 -0.04 1.64 1.52 2dsnB1 LEU 379 HG -0.18 0.01 -0.30 -0.04 1.64 1.14 2dsnB1 LEU 379 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.80 2dsnB1 LEU 379 HD23 -0.26 -0.02 -0.11 -0.04 0.89 0.46 2dsnB1 ALA 380 H -0.29 0.58 -0.16 -0.55 8.40 8.00 2dsnB1 ALA 380 HA -0.37 -0.03 0.32 -0.75 4.34 3.51 2dsnB1 ALA 380 HB3 -0.84 0.03 0.06 -0.04 1.41 0.62 2dsnB1 GLU 381 H -0.34 0.47 -0.33 -0.55 8.60 7.85 2dsnB1 GLU 381 HA -0.03 0.05 0.36 -0.75 4.29 3.91 2dsnB1 GLU 381 HB2 -0.01 0.01 0.08 -0.04 2.09 2.12 2dsnB1 GLU 381 HB3 -0.09 0.10 0.13 -0.04 1.99 2.09 2dsnB1 GLU 381 HG2 -0.01 -0.02 -0.27 -0.04 2.34 1.99 2dsnB1 GLU 381 HG3 0.06 0.03 -0.03 -0.04 2.34 2.36 2dsnB1 GLN 382 H -0.17 0.44 -0.19 -0.55 8.47 8.01 2dsnB1 GLN 382 HA -0.08 0.04 0.38 -0.75 4.36 3.95 2dsnB1 GLN 382 HB2 -0.15 0.09 0.13 -0.04 2.15 2.18 2dsnB1 GLN 382 HB3 -0.13 -0.08 -0.02 -0.04 2.02 1.75 2dsnB1 GLN 382 HG2 -0.07 -0.04 0.00 -0.04 2.40 2.26 2dsnB1 GLN 382 HG3 -0.11 0.30 0.08 -0.04 2.39 2.62 2dsnB1 GLN 382 HE21 -0.28 -0.04 -0.04 -0.04 6.97 6.57 2dsnB1 GLN 382 HE22 -0.09 0.01 -0.04 -0.04 7.69 7.53 2dsnB1 LEU 383 H -0.24 0.57 -0.17 -0.55 8.37 7.98 2dsnB1 LEU 383 HA -0.32 -0.01 0.36 -0.75 4.35 3.63 2dsnB1 LEU 383 HB2 -0.44 0.13 0.06 -0.04 1.64 1.34 2dsnB1 LEU 383 HB3 -1.15 -0.05 -0.07 -0.04 1.64 0.33 2dsnB1 LEU 383 HG -0.23 0.23 -0.05 -0.04 1.64 1.55 2dsnB1 LEU 383 HD13 -0.20 -0.04 -0.18 -0.04 0.93 0.47 2dsnB1 LEU 383 HD23 -0.17 -0.03 -0.14 -0.04 0.89 0.51 2dsnB1 ALA 384 H -0.17 0.56 -0.21 -0.55 8.40 8.03 2dsnB1 ALA 384 HA 0.04 0.03 0.41 -0.75 4.34 4.06 2dsnB1 ALA 384 HB3 0.13 0.01 0.10 -0.04 1.41 1.61 2dsnB1 SER 385 H -0.08 0.31 -0.58 -0.55 8.46 7.56 2dsnB1 SER 385 HA -0.01 0.12 0.67 -0.75 4.49 4.52 2dsnB1 SER 385 HB2 -0.02 -0.09 0.11 -0.04 3.95 3.92 2dsnB1 SER 385 HB3 -0.02 0.07 0.01 -0.04 3.93 3.95 2dsnB1 LEU 386 H -0.11 0.35 -0.40 -0.55 8.37 7.66 2dsnB1 LEU 386 HA -0.23 -0.05 0.38 -0.75 4.35 3.70 2dsnB1 LEU 386 HB2 -0.09 0.12 0.05 -0.04 1.64 1.68 2dsnB1 LEU 386 HB3 -0.54 -0.00 -0.13 -0.04 1.64 0.93 2dsnB1 LEU 386 HG -0.28 0.17 0.08 -0.04 1.64 1.57 2dsnB1 LEU 386 HD13 -0.29 -0.02 -0.07 -0.04 0.93 0.50 2dsnB1 LEU 386 HD23 -0.86 -0.03 -0.07 -0.04 0.89 -0.10 2dsnB1 GLN 387 H -0.02 0.09 0.17 -0.55 8.47 8.16 2dsnB1 GLN 387 HA 0.03 0.26 0.77 -0.75 4.36 4.67 2dsnB1 GLN 387 HB2 0.03 0.06 0.11 -0.04 2.15 2.31 2dsnB1 GLN 387 HB3 0.09 -0.05 0.17 -0.04 2.02 2.19 2dsnB1 GLN 387 HG2 0.05 -0.06 -0.02 -0.04 2.40 2.33 2dsnB1 GLN 387 HG3 0.05 -0.03 -0.13 -0.04 2.39 2.25 2dsnB1 GLN 387 HE21 0.02 -0.03 0.02 -0.04 6.97 6.94 2dsnB1 GLN 387 HE22 0.02 -0.04 0.00 -0.04 7.69 7.63 2dsnB1 PRO 388 HA 0.13 0.10 0.19 -0.51 4.44 4.35 2dsnB1 PRO 388 HB2 0.03 -0.01 0.08 -0.04 2.28 2.34 2dsnB1 PRO 388 HB3 0.03 0.02 0.06 -0.04 2.02 2.08 2dsnB1 PRO 388 HG2 0.02 -0.00 0.12 -0.04 2.03 2.13 2dsnB1 PRO 388 HG3 0.03 -0.00 0.01 -0.04 2.03 2.03 2dsnB1 PRO 388 HD2 0.04 0.06 0.22 -0.04 3.68 3.96 2dsnB1 PRO 388 HD3 0.04 0.49 0.26 -0.04 3.65 4.39