============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 2 1.000 -16.884 -10.242 -62.446 -99.200 -91.000 PHE 9 1.000 -19.614 10.912 -62.600 -99.200 -91.000 HIS 22 0.900 -21.682 18.150 -67.786 -99.200 -91.000 HIS 32 0.900 -18.972 4.313 -74.479 -99.200 -91.000 TYR 38 0.840 -8.456 0.000 -65.732 -99.200 -91.000 PHE 46 1.000 -20.332 5.062 -64.063 -99.200 -91.000 TYR 49 0.840 -27.853 10.471 -53.129 -99.200 -91.000 TRP 59 1.040 -33.598 15.830 -52.532 -99.200 -91.000 TRP6 59 1.020 -32.010 14.458 -51.443 -99.200 -91.000 PHE 64 1.000 -32.822 18.951 -59.901 -99.200 -91.000 TYR 76 0.840 -27.085 6.222 -67.171 -99.200 -91.000 TYR 86 0.840 -23.241 -8.463 -67.203 -99.200 -91.000 PHE 89 1.000 -25.251 2.821 -65.824 -99.200 -91.000 TYR 103 0.840 -40.494 3.411 -55.021 -99.200 -91.000 TYR 119 0.840 -32.081 -2.572 -53.318 -99.200 -91.000 PHE 123 1.000 -34.171 -2.209 -44.182 -99.200 -91.000 TRP 125 1.040 -27.733 6.973 -44.544 -99.200 -91.000 TRP6 125 1.020 -26.407 8.931 -44.556 -99.200 -91.000 TRP 131 1.040 -33.998 9.259 -51.494 -99.200 -91.000 TRP6 131 1.020 -34.549 10.756 -53.234 -99.200 -91.000 TYR 132 0.840 -43.695 4.922 -50.082 -99.200 -91.000 HIS 155 0.900 -29.415 2.540 -42.948 -99.200 -91.000 TYR 168 0.840 -32.717 -18.448 -47.983 -99.200 -91.000 TYR 174 0.840 -25.041 -7.157 -50.522 -99.200 -91.000 TYR 180 0.840 -25.847 10.297 -48.119 -99.200 -91.000 TRP 188 1.040 -19.136 2.408 -47.383 -99.200 -91.000 TRP6 188 1.020 -17.346 2.000 -48.863 -99.200 -91.000 TRP 197 1.040 -16.416 -14.331 -41.568 -99.200 -91.000 TRP6 197 1.020 -15.461 -16.397 -42.230 -99.200 -91.000 HIS 198 0.900 -21.255 -11.657 -40.550 -99.200 -91.000 TYR 202 0.840 -14.728 -12.815 -54.895 -99.200 -91.000 TYR 211 0.840 -22.111 16.493 -51.365 -99.200 -91.000 PHE 215 1.000 -12.352 17.110 -49.575 -99.200 -91.000 TYR 216 0.840 -16.264 17.353 -56.690 -99.200 -91.000 TYR 217 0.840 -8.762 14.846 -53.401 -99.200 -91.000 PHE 218 1.000 -16.377 14.433 -48.529 -99.200 -91.000 PHE 226 1.000 -13.823 -17.102 -51.368 -99.200 -91.000 HIS 235 0.900 -3.564 4.808 -52.527 -99.200 -91.000 TRP 239 1.040 -12.684 12.863 -62.750 -99.200 -91.000 TRP6 239 1.020 -14.674 12.373 -63.919 -99.200 -91.000 TYR 247 0.840 -10.029 -15.220 -60.202 -99.200 -91.000 TRP 258 1.040 -13.774 -23.659 -47.649 -99.200 -91.000 TRP6 258 1.020 -13.408 -21.326 -47.536 -99.200 -91.000 TYR 265 0.840 -25.654 -26.873 -44.262 -99.200 -91.000 HIS 269 0.900 -29.485 -27.057 -42.830 -99.200 -91.000 TYR 272 0.840 -23.034 -29.857 -39.979 -99.200 -91.000 HIS 280 0.900 -33.932 -28.600 -40.275 -99.200 -91.000 TYR 286 0.840 -33.327 -10.915 -35.624 -99.200 -91.000 TYR 295 0.840 -36.704 -5.613 -35.126 -99.200 -91.000 TRP 299 1.040 -33.983 0.416 -27.807 -99.200 -91.000 TRP6 299 1.020 -32.793 -1.627 -27.792 -99.200 -91.000 HIS 302 0.900 -38.948 4.679 -21.823 -99.200 -91.000 TYR 311 0.840 -31.234 17.624 -41.010 -99.200 -91.000 TYR 313 0.840 -37.434 15.035 -45.301 -99.200 -91.000 PHE 320 1.000 -42.658 14.743 -47.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyuB1 GLY 13 HA2 -0.11 -0.06 0.38 -0.51 4.01 3.72 2dyuB1 GLY 13 HA3 -0.77 -0.06 0.23 -0.51 4.01 2.90 2dyuB1 PHE 14 H -0.49 0.56 0.38 -0.55 8.34 8.23 2dyuB1 PHE 14 HA -0.14 0.20 0.74 -0.75 4.62 4.67 2dyuB1 PHE 14 HB2 -0.10 0.03 0.13 -0.04 3.15 3.17 2dyuB1 PHE 14 HB3 -0.12 0.01 -0.19 -0.04 3.06 2.71 2dyuB1 PHE 14 HD2 -0.15 0.09 -0.23 -0.04 7.28 6.95 2dyuB1 PHE 14 HE2 -0.17 -0.03 -0.14 -0.04 7.38 6.99 2dyuB1 PHE 14 HZ -0.18 -0.04 -0.13 -0.04 7.32 6.94 2dyuB1 LEU 15 H 0.06 0.31 0.20 -0.55 8.37 8.39 2dyuB1 LEU 15 HA -0.23 0.20 0.90 -0.75 4.35 4.47 2dyuB1 LEU 15 HB2 -0.04 -0.01 -0.04 -0.04 1.64 1.52 2dyuB1 LEU 15 HB3 0.01 0.05 -0.08 -0.04 1.64 1.58 2dyuB1 LEU 15 HG -0.10 0.08 -0.26 -0.04 1.64 1.32 2dyuB1 LEU 15 HD13 -0.09 0.02 -0.18 -0.04 0.93 0.65 2dyuB1 LEU 15 HD23 0.05 0.00 -0.16 -0.04 0.89 0.75 2dyuB1 VAL 16 H -0.24 0.60 0.40 -0.55 8.24 8.44 2dyuB1 VAL 16 HA 0.01 0.20 1.04 -0.75 4.13 4.62 2dyuB1 VAL 16 HB -0.17 -0.02 -0.05 -0.04 2.12 1.84 2dyuB1 VAL 16 HG13 -0.20 0.05 -0.06 -0.04 0.97 0.71 2dyuB1 VAL 16 HG23 -0.03 -0.00 -0.11 -0.04 0.95 0.77 2dyuB1 ALA 17 H -0.09 0.64 0.35 -0.55 8.40 8.75 2dyuB1 ALA 17 HA -0.19 0.27 0.87 -0.75 4.34 4.54 2dyuB1 ALA 17 HB3 -0.21 -0.00 -0.05 -0.04 1.41 1.11 2dyuB1 ALA 18 H -0.12 0.77 0.27 -0.55 8.40 8.77 2dyuB1 ALA 18 HA -0.16 0.15 0.99 -0.75 4.34 4.56 2dyuB1 ALA 18 HB3 -0.04 -0.02 0.03 -0.04 1.41 1.33 2dyuB1 ILE 19 H -0.26 0.71 0.30 -0.55 8.25 8.45 2dyuB1 ILE 19 HA -0.07 0.19 0.61 -0.75 4.18 4.16 2dyuB1 ILE 19 HB -0.59 0.02 0.17 -0.04 1.89 1.46 2dyuB1 ILE 19 HG12 -0.79 -0.00 -0.16 -0.04 1.49 0.50 2dyuB1 ILE 19 HG13 -0.11 0.06 -0.15 -0.04 1.21 0.97 2dyuB1 ILE 19 HG23 0.22 -0.02 -0.25 -0.04 0.93 0.84 2dyuB1 ILE 19 HD13 -0.30 0.00 -0.36 -0.04 0.88 0.18 2dyuB1 GLN 20 H 0.01 0.82 0.21 -0.55 8.47 8.97 2dyuB1 GLN 20 HA 0.00 0.15 0.73 -0.75 4.36 4.48 2dyuB1 GLN 20 HB2 -0.02 0.03 0.29 -0.04 2.15 2.41 2dyuB1 GLN 20 HB3 -0.06 -0.11 0.16 -0.04 2.02 1.97 2dyuB1 GLN 20 HG2 -0.00 0.04 -0.05 -0.04 2.40 2.35 2dyuB1 GLN 20 HG3 0.01 0.08 -0.09 -0.04 2.39 2.34 2dyuB1 GLN 20 HE21 0.04 0.22 -0.23 -0.04 6.97 6.96 2dyuB1 GLN 20 HE22 0.03 -0.04 -0.44 -0.04 7.69 7.21 2dyuB1 PHE 21 H 0.15 0.45 0.10 -0.55 8.34 8.48 2dyuB1 PHE 21 HA -0.35 0.12 0.34 -0.75 4.62 3.98 2dyuB1 PHE 21 HB2 0.17 0.05 0.07 -0.04 3.15 3.41 2dyuB1 PHE 21 HB3 0.05 -0.08 0.15 -0.04 3.06 3.14 2dyuB1 PHE 21 HD2 0.14 -0.07 -0.13 -0.04 7.28 7.18 2dyuB1 PHE 21 HE2 0.23 0.03 -0.12 -0.04 7.38 7.48 2dyuB1 PHE 21 HZ 0.11 -0.03 -0.01 -0.04 7.32 7.35 2dyuB1 PRO 22 HA -0.23 0.03 0.86 -0.51 4.44 4.59 2dyuB1 PRO 22 HB2 -1.13 0.03 -0.09 -0.04 2.28 1.04 2dyuB1 PRO 22 HB3 -0.77 -0.01 0.06 -0.04 2.02 1.25 2dyuB1 PRO 22 HG2 -1.91 0.06 0.11 -0.04 2.03 0.25 2dyuB1 PRO 22 HG3 -2.09 0.01 0.09 -0.04 2.03 -0.01 2dyuB1 PRO 22 HD2 -2.73 0.13 0.22 -0.04 3.68 1.26 2dyuB1 PRO 22 HD3 -1.62 0.14 0.34 -0.04 3.65 2.47 2dyuB1 VAL 23 H 0.09 0.40 0.20 -0.55 8.24 8.38 2dyuB1 VAL 23 HA -0.00 0.23 0.85 -0.75 4.13 4.46 2dyuB1 VAL 23 HB 0.33 -0.02 -0.01 -0.04 2.12 2.37 2dyuB1 VAL 23 HG13 0.25 0.04 0.12 -0.04 0.97 1.34 2dyuB1 VAL 23 HG23 0.26 0.05 -0.03 -0.04 0.95 1.19 2dyuB1 PRO 24 HA 0.18 -0.04 0.52 -0.51 4.44 4.59 2dyuB1 PRO 24 HB2 0.07 0.08 0.02 -0.04 2.28 2.41 2dyuB1 PRO 24 HB3 0.05 0.01 0.04 -0.04 2.02 2.08 2dyuB1 PRO 24 HG2 0.15 0.05 -0.07 -0.04 2.03 2.11 2dyuB1 PRO 24 HG3 0.17 0.04 0.02 -0.04 2.03 2.21 2dyuB1 PRO 24 HD2 0.18 0.10 0.19 -0.04 3.68 4.10 2dyuB1 PRO 24 HD3 0.03 0.25 0.17 -0.04 3.65 4.06 2dyuB1 ILE 25 H 0.12 0.03 0.06 -0.55 8.25 7.91 2dyuB1 ILE 25 HA 0.14 0.11 0.48 -0.75 4.18 4.15 2dyuB1 ILE 25 HB 0.08 -0.03 0.07 -0.04 1.89 1.97 2dyuB1 ILE 25 HG12 0.10 0.12 0.08 -0.04 1.49 1.76 2dyuB1 ILE 25 HG13 0.09 -0.13 -0.13 -0.04 1.21 1.01 2dyuB1 ILE 25 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.79 2dyuB1 ILE 25 HD13 0.05 0.03 -0.04 -0.04 0.88 0.88 2dyuB1 VAL 26 H 0.16 0.15 0.13 -0.55 8.24 8.12 2dyuB1 VAL 26 HA 0.11 0.08 0.86 -0.75 4.13 4.43 2dyuB1 VAL 26 HB 0.24 0.00 0.10 -0.04 2.12 2.43 2dyuB1 VAL 26 HG13 -0.06 -0.03 -0.17 -0.04 0.97 0.67 2dyuB1 VAL 26 HG23 0.14 0.07 -0.31 -0.04 0.95 0.81 2dyuB1 ASN 27 H 0.11 0.07 0.15 -0.55 8.53 8.31 2dyuB1 ASN 27 HA 0.28 0.25 0.92 -0.75 4.76 5.45 2dyuB1 ASN 27 HB2 0.09 -0.01 0.02 -0.04 2.88 2.93 2dyuB1 ASN 27 HB3 0.10 0.02 0.05 -0.04 2.79 2.92 2dyuB1 ASN 27 HD21 0.06 0.02 -0.13 -0.04 7.03 6.94 2dyuB1 ASN 27 HD22 0.06 0.02 -0.11 -0.04 7.74 7.66 2dyuB1 SER 28 H 0.05 0.08 0.16 -0.55 8.46 8.21 2dyuB1 SER 28 HA 0.16 0.26 0.65 -0.75 4.49 4.81 2dyuB1 SER 28 HB2 0.04 -0.04 0.19 -0.04 3.95 4.10 2dyuB1 SER 28 HB3 0.08 0.22 -0.12 -0.04 3.93 4.06 2dyuB1 ARG 29 H -0.01 0.24 0.16 -0.55 8.46 8.29 2dyuB1 ARG 29 HA -0.18 0.21 0.58 -0.75 4.34 4.18 2dyuB1 ARG 29 HB2 -0.03 0.17 0.19 -0.04 1.90 2.18 2dyuB1 ARG 29 HB3 -0.01 -0.05 0.14 -0.04 1.80 1.83 2dyuB1 ARG 29 HG2 -0.02 0.04 0.04 -0.04 1.67 1.68 2dyuB1 ARG 29 HG3 -0.03 -0.06 -0.12 -0.04 1.67 1.41 2dyuB1 ARG 29 HD2 -0.05 -0.06 0.03 -0.04 3.22 3.10 2dyuB1 ARG 29 HD3 -0.09 -0.10 0.17 -0.04 3.22 3.16 2dyuB1 LYS 30 H -0.01 0.08 -0.14 -0.55 8.42 7.79 2dyuB1 LYS 30 HA 0.00 0.12 0.46 -0.75 4.32 4.15 2dyuB1 LYS 30 HB2 0.01 0.06 0.08 -0.04 1.87 1.98 2dyuB1 LYS 30 HB3 0.01 -0.06 0.07 -0.04 1.79 1.76 2dyuB1 LYS 30 HG2 0.01 0.02 -0.30 -0.04 1.46 1.14 2dyuB1 LYS 30 HG3 0.02 0.03 0.00 -0.04 1.46 1.47 2dyuB1 LYS 30 HD2 0.01 0.03 -0.01 -0.04 1.69 1.69 2dyuB1 LYS 30 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.62 2dyuB1 LYS 30 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 2dyuB1 LYS 30 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 2dyuB1 ASP 31 H -0.01 0.03 -0.26 -0.55 8.40 7.61 2dyuB1 ASP 31 HA 0.04 0.10 0.52 -0.75 4.63 4.54 2dyuB1 ASP 31 HB2 -0.01 0.03 0.20 -0.04 2.71 2.90 2dyuB1 ASP 31 HB3 0.05 0.17 0.08 -0.04 2.70 2.95 2dyuB1 ILE 32 H -0.09 0.27 -0.21 -0.55 8.25 7.68 2dyuB1 ILE 32 HA -0.00 0.16 0.48 -0.75 4.18 4.06 2dyuB1 ILE 32 HB -0.12 0.10 0.23 -0.04 1.89 2.05 2dyuB1 ILE 32 HG12 -0.17 0.03 0.08 -0.04 1.49 1.39 2dyuB1 ILE 32 HG13 -0.35 0.02 0.06 -0.04 1.21 0.90 2dyuB1 ILE 32 HG23 -0.06 0.02 -0.11 -0.04 0.93 0.74 2dyuB1 ILE 32 HD13 -0.47 0.00 -0.01 -0.04 0.88 0.37 2dyuB1 ASP 33 H -0.01 0.44 -0.16 -0.55 8.40 8.12 2dyuB1 ASP 33 HA -0.04 0.02 0.45 -0.75 4.63 4.31 2dyuB1 ASP 33 HB2 0.01 0.10 0.17 -0.04 2.71 2.95 2dyuB1 ASP 33 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.64 2dyuB1 HIS 34 H 0.13 0.40 -0.13 -0.55 8.41 8.27 2dyuB1 HIS 34 HA 0.03 0.02 0.49 -0.75 4.63 4.41 2dyuB1 HIS 34 HB2 0.03 -0.02 0.12 -0.04 3.26 3.35 2dyuB1 HIS 34 HB3 0.04 0.10 0.19 -0.04 3.20 3.48 2dyuB1 HIS 34 HD2 0.05 -0.01 0.01 -0.04 6.97 6.97 2dyuB1 HIS 34 HE1 0.10 0.02 -0.05 -0.04 7.75 7.78 2dyuB1 ASN 35 H 0.15 0.48 -0.22 -0.55 8.53 8.39 2dyuB1 ASN 35 HA 0.15 -0.00 0.48 -0.75 4.76 4.64 2dyuB1 ASN 35 HB2 0.14 0.14 0.25 -0.04 2.88 3.37 2dyuB1 ASN 35 HB3 0.09 0.19 0.17 -0.04 2.79 3.20 2dyuB1 ASN 35 HD21 0.48 -0.05 0.08 -0.04 7.03 7.50 2dyuB1 ASN 35 HD22 0.39 -0.13 0.19 -0.04 7.74 8.14 2dyuB1 ILE 36 H -0.00 0.56 -0.02 -0.55 8.25 8.24 2dyuB1 ILE 36 HA 0.02 0.00 0.51 -0.75 4.18 3.96 2dyuB1 ILE 36 HB -0.10 0.12 0.21 -0.04 1.89 2.09 2dyuB1 ILE 36 HG12 -0.22 -0.09 0.05 -0.04 1.49 1.19 2dyuB1 ILE 36 HG13 -0.05 0.22 0.13 -0.04 1.21 1.47 2dyuB1 ILE 36 HG23 -0.32 -0.03 -0.10 -0.04 0.93 0.44 2dyuB1 ILE 36 HD13 -0.17 -0.04 -0.05 -0.04 0.88 0.57 2dyuB1 GLU 37 H -0.05 0.51 -0.19 -0.55 8.60 8.33 2dyuB1 GLU 37 HA -0.01 -0.00 0.44 -0.75 4.29 3.96 2dyuB1 GLU 37 HB2 -0.07 0.12 0.17 -0.04 2.09 2.27 2dyuB1 GLU 37 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.94 2dyuB1 GLU 37 HG2 -0.03 0.18 0.09 -0.04 2.34 2.53 2dyuB1 GLU 37 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 2dyuB1 SER 38 H -0.07 0.46 -0.23 -0.55 8.46 8.07 2dyuB1 SER 38 HA 0.08 -0.01 0.52 -0.75 4.49 4.33 2dyuB1 SER 38 HB2 -0.09 0.03 0.14 -0.04 3.95 3.98 2dyuB1 SER 38 HB3 0.31 0.17 0.22 -0.04 3.93 4.59 2dyuB1 ILE 39 H 0.01 0.63 -0.01 -0.55 8.25 8.33 2dyuB1 ILE 39 HA -0.24 -0.01 0.46 -0.75 4.18 3.64 2dyuB1 ILE 39 HB -0.14 0.15 0.21 -0.04 1.89 2.07 2dyuB1 ILE 39 HG12 -1.21 -0.10 0.01 -0.04 1.49 0.15 2dyuB1 ILE 39 HG13 -0.83 0.04 0.08 -0.04 1.21 0.45 2dyuB1 ILE 39 HG23 -1.09 -0.03 -0.14 -0.04 0.93 -0.37 2dyuB1 ILE 39 HD13 -0.21 0.07 -0.15 -0.04 0.88 0.54 2dyuB1 ILE 40 H 0.01 0.53 -0.20 -0.55 8.25 8.03 2dyuB1 ILE 40 HA -0.02 0.01 0.37 -0.75 4.18 3.79 2dyuB1 ILE 40 HB 0.05 0.08 0.15 -0.04 1.89 2.13 2dyuB1 ILE 40 HG12 0.07 -0.03 -0.05 -0.04 1.49 1.43 2dyuB1 ILE 40 HG13 0.09 0.12 0.02 -0.04 1.21 1.40 2dyuB1 ILE 40 HG23 0.12 -0.01 -0.09 -0.04 0.93 0.91 2dyuB1 ILE 40 HD13 -0.05 -0.04 -0.17 -0.04 0.88 0.58 2dyuB1 ARG 41 H 0.09 0.60 -0.06 -0.55 8.46 8.54 2dyuB1 ARG 41 HA 0.18 -0.00 0.42 -0.75 4.34 4.19 2dyuB1 ARG 41 HB2 0.08 0.10 0.15 -0.04 1.90 2.20 2dyuB1 ARG 41 HB3 0.05 -0.06 0.03 -0.04 1.80 1.78 2dyuB1 ARG 41 HG2 0.07 -0.07 0.05 -0.04 1.67 1.68 2dyuB1 ARG 41 HG3 0.05 0.36 0.14 -0.04 1.67 2.18 2dyuB1 ARG 41 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 2dyuB1 ARG 41 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 2dyuB1 THR 42 H 0.21 0.59 -0.21 -0.55 8.28 8.32 2dyuB1 THR 42 HA 0.18 -0.01 0.42 -0.75 4.39 4.22 2dyuB1 THR 42 HB 0.52 0.13 0.12 -0.04 4.32 5.06 2dyuB1 THR 42 HG23 0.49 -0.03 -0.10 -0.04 1.22 1.54 2dyuB1 LEU 43 H 0.21 0.58 -0.14 -0.55 8.37 8.47 2dyuB1 LEU 43 HA 0.18 -0.02 0.38 -0.75 4.35 4.14 2dyuB1 LEU 43 HB2 0.21 0.03 0.07 -0.04 1.64 1.90 2dyuB1 LEU 43 HB3 -0.14 0.14 0.14 -0.04 1.64 1.73 2dyuB1 LEU 43 HG 0.11 -0.03 -0.08 -0.04 1.64 1.60 2dyuB1 LEU 43 HD13 0.22 -0.02 -0.14 -0.04 0.93 0.95 2dyuB1 LEU 43 HD23 -0.15 0.00 -0.33 -0.04 0.89 0.37 2dyuB1 HIS 44 H -0.04 0.54 -0.09 -0.55 8.41 8.28 2dyuB1 HIS 44 HA 0.07 0.07 0.40 -0.75 4.63 4.42 2dyuB1 HIS 44 HB2 0.05 0.06 0.14 -0.04 3.26 3.48 2dyuB1 HIS 44 HB3 0.04 -0.04 -0.00 -0.04 3.20 3.16 2dyuB1 HIS 44 HD2 0.04 -0.05 -0.15 -0.04 6.97 6.77 2dyuB1 HIS 44 HE1 0.04 0.04 0.04 -0.04 7.75 7.82 2dyuB1 ALA 45 H 0.15 0.74 -0.05 -0.55 8.40 8.68 2dyuB1 ALA 45 HA 0.07 -0.02 0.43 -0.75 4.34 4.07 2dyuB1 ALA 45 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 2dyuB1 THR 46 H 0.12 0.55 -0.35 -0.55 8.28 8.06 2dyuB1 THR 46 HA 0.21 -0.02 0.45 -0.75 4.39 4.27 2dyuB1 THR 46 HB 0.08 0.17 0.12 -0.04 4.32 4.64 2dyuB1 THR 46 HG23 0.03 -0.03 -0.13 -0.04 1.22 1.05 2dyuB1 LYS 47 H 0.11 0.44 -0.13 -0.55 8.42 8.29 2dyuB1 LYS 47 HA 0.11 0.13 0.35 -0.75 4.32 4.16 2dyuB1 LYS 47 HB2 0.09 -0.02 0.04 -0.04 1.87 1.93 2dyuB1 LYS 47 HB3 0.12 0.01 0.10 -0.04 1.79 1.98 2dyuB1 LYS 47 HG2 0.09 0.10 0.04 -0.04 1.46 1.64 2dyuB1 LYS 47 HG3 0.07 -0.08 -0.14 -0.04 1.46 1.27 2dyuB1 LYS 47 HD2 0.08 -0.04 0.07 -0.04 1.69 1.76 2dyuB1 LYS 47 HD3 0.07 -0.05 -0.03 -0.04 1.68 1.63 2dyuB1 LYS 47 HE2 0.05 0.29 0.10 -0.04 2.99 3.39 2dyuB1 LYS 47 HE3 0.05 -0.14 0.09 -0.04 2.99 2.95 2dyuB1 ALA 48 H 0.09 0.47 -0.21 -0.55 8.40 8.21 2dyuB1 ALA 48 HA 0.03 0.03 0.43 -0.75 4.34 4.08 2dyuB1 ALA 48 HB3 0.03 -0.00 0.07 -0.04 1.41 1.47 2dyuB1 GLY 49 H 0.04 0.47 -0.22 -0.55 8.43 8.18 2dyuB1 GLY 49 HA2 -0.13 -0.02 0.43 -0.51 4.01 3.78 2dyuB1 GLY 49 HA3 -0.16 -0.02 0.29 -0.51 4.01 3.62 2dyuB1 TYR 50 H 0.14 0.57 -0.30 -0.55 8.29 8.15 2dyuB1 TYR 50 HA 0.01 0.11 0.86 -0.75 4.56 4.79 2dyuB1 TYR 50 HB2 0.01 0.15 0.15 -0.04 3.06 3.33 2dyuB1 TYR 50 HB3 0.01 -0.15 0.06 -0.04 2.98 2.85 2dyuB1 TYR 50 HD2 0.01 0.07 -0.01 -0.04 7.15 7.18 2dyuB1 TYR 50 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.75 2dyuB1 PRO 51 HA 0.06 0.32 0.37 -0.51 4.44 4.68 2dyuB1 PRO 51 HB2 0.03 -0.04 -0.01 -0.04 2.28 2.23 2dyuB1 PRO 51 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 2dyuB1 PRO 51 HG2 0.03 -0.08 0.05 -0.04 2.03 1.99 2dyuB1 PRO 51 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 2dyuB1 PRO 51 HD2 -0.00 0.05 0.13 -0.04 3.68 3.82 2dyuB1 PRO 51 HD3 -0.02 0.31 -0.23 -0.04 3.65 3.67 2dyuB1 GLY 52 H 0.09 0.00 -0.38 -0.55 8.43 7.59 2dyuB1 GLY 52 HA2 0.05 0.15 0.57 -0.51 4.01 4.27 2dyuB1 GLY 52 HA3 0.05 -0.10 0.27 -0.51 4.01 3.72 2dyuB1 VAL 53 H 0.10 0.57 -0.21 -0.55 8.24 8.15 2dyuB1 VAL 53 HA 0.05 -0.05 0.35 -0.75 4.13 3.72 2dyuB1 VAL 53 HB 0.05 -0.05 0.00 -0.04 2.12 2.08 2dyuB1 VAL 53 HG13 0.07 0.08 -0.12 -0.04 0.97 0.96 2dyuB1 VAL 53 HG23 -0.03 -0.07 -0.23 -0.04 0.95 0.58 2dyuB1 GLU 54 H 0.12 0.45 0.41 -0.55 8.60 9.03 2dyuB1 GLU 54 HA 0.08 0.34 1.07 -0.75 4.29 5.03 2dyuB1 GLU 54 HB2 0.06 -0.06 0.13 -0.04 2.09 2.18 2dyuB1 GLU 54 HB3 0.02 -0.10 0.20 -0.04 1.99 2.08 2dyuB1 GLU 54 HG2 0.06 0.16 -0.02 -0.04 2.34 2.50 2dyuB1 GLU 54 HG3 0.09 0.17 0.02 -0.04 2.34 2.58 2dyuB1 LEU 55 H 0.08 0.23 0.23 -0.55 8.37 8.37 2dyuB1 LEU 55 HA 0.05 0.32 0.90 -0.75 4.35 4.87 2dyuB1 LEU 55 HB2 -0.10 0.03 -0.12 -0.04 1.64 1.41 2dyuB1 LEU 55 HB3 0.19 -0.07 0.11 -0.04 1.64 1.83 2dyuB1 LEU 55 HG -0.02 -0.04 -0.28 -0.04 1.64 1.26 2dyuB1 LEU 55 HD13 -0.05 0.03 -0.18 -0.04 0.93 0.69 2dyuB1 LEU 55 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.72 2dyuB1 ILE 56 H -0.04 0.69 0.28 -0.55 8.25 8.63 2dyuB1 ILE 56 HA -0.15 0.24 1.04 -0.75 4.18 4.55 2dyuB1 ILE 56 HB -0.05 0.00 0.10 -0.04 1.89 1.90 2dyuB1 ILE 56 HG12 -0.06 0.01 -0.17 -0.04 1.49 1.22 2dyuB1 ILE 56 HG13 -0.01 -0.07 -0.45 -0.04 1.21 0.64 2dyuB1 ILE 56 HG23 -0.30 -0.02 -0.16 -0.04 0.93 0.41 2dyuB1 ILE 56 HD13 0.03 0.02 -0.13 -0.04 0.88 0.76 2dyuB1 ILE 57 H -0.28 0.64 0.36 -0.55 8.25 8.42 2dyuB1 ILE 57 HA -0.24 0.08 0.96 -0.75 4.18 4.22 2dyuB1 ILE 57 HB -0.14 -0.04 0.12 -0.04 1.89 1.79 2dyuB1 ILE 57 HG12 -0.11 0.01 -0.24 -0.04 1.49 1.11 2dyuB1 ILE 57 HG13 -0.12 -0.03 -0.39 -0.04 1.21 0.64 2dyuB1 ILE 57 HG23 -0.10 -0.01 -0.22 -0.04 0.93 0.56 2dyuB1 ILE 57 HD13 -0.07 -0.00 -0.21 -0.04 0.88 0.56 2dyuB1 PHE 58 H -0.12 0.49 0.33 -0.55 8.34 8.48 2dyuB1 PHE 58 HA -0.11 0.19 0.97 -0.75 4.62 4.92 2dyuB1 PHE 58 HB2 -0.32 0.11 0.26 -0.04 3.15 3.16 2dyuB1 PHE 58 HB3 -0.21 -0.02 0.11 -0.04 3.06 2.90 2dyuB1 PHE 58 HD2 -0.48 0.05 0.02 -0.04 7.28 6.84 2dyuB1 PHE 58 HE2 -0.08 0.01 -0.07 -0.04 7.38 7.20 2dyuB1 PHE 58 HZ -0.00 0.04 -0.11 -0.04 7.32 7.21 2dyuB1 PRO 59 HA 0.00 0.05 0.40 -0.51 4.44 4.38 2dyuB1 PRO 59 HB2 0.06 0.12 0.04 -0.04 2.28 2.46 2dyuB1 PRO 59 HB3 0.03 -0.04 -0.18 -0.04 2.02 1.79 2dyuB1 PRO 59 HG2 0.16 -0.01 0.16 -0.04 2.03 2.29 2dyuB1 PRO 59 HG3 0.07 0.26 0.10 -0.04 2.03 2.42 2dyuB1 PRO 59 HD2 0.20 0.04 0.21 -0.04 3.68 4.09 2dyuB1 PRO 59 HD3 0.13 0.26 0.39 -0.04 3.65 4.40 2dyuB1 GLU 60 H -0.06 0.10 -0.02 -0.55 8.60 8.07 2dyuB1 GLU 60 HA -0.20 0.03 0.39 -0.75 4.29 3.76 2dyuB1 GLU 60 HB2 -0.22 0.10 -0.33 -0.04 2.09 1.60 2dyuB1 GLU 60 HB3 -0.30 -0.10 -0.53 -0.04 1.99 1.02 2dyuB1 GLU 60 HG2 -1.42 0.05 -0.16 -0.04 2.34 0.77 2dyuB1 GLU 60 HG3 -0.53 0.04 -0.07 -0.04 2.34 1.74 2dyuB1 TYR 61 H -0.26 0.11 0.09 -0.55 8.29 7.67 2dyuB1 TYR 61 HA 0.04 0.00 0.28 -0.75 4.56 4.13 2dyuB1 TYR 61 HB2 -0.01 0.22 -0.05 -0.04 3.06 3.17 2dyuB1 TYR 61 HB3 0.09 0.06 -0.05 -0.04 2.98 3.04 2dyuB1 TYR 61 HD2 -0.09 0.05 -0.09 -0.04 7.15 6.99 2dyuB1 TYR 61 HE2 -0.30 0.00 -0.09 -0.04 6.85 6.43 2dyuB1 SER 62 H 0.06 0.32 -0.33 -0.55 8.46 7.97 2dyuB1 SER 62 HA 0.24 0.09 0.25 -0.75 4.49 4.32 2dyuB1 SER 62 HB2 -0.21 -0.00 0.05 -0.04 3.95 3.75 2dyuB1 SER 62 HB3 0.16 0.01 0.01 -0.04 3.93 4.06 2dyuB1 THR 63 H 0.08 0.04 -0.19 -0.55 8.28 7.66 2dyuB1 THR 63 HA 0.06 0.17 0.63 -0.75 4.39 4.49 2dyuB1 THR 63 HB 0.08 -0.05 0.20 -0.04 4.32 4.51 2dyuB1 THR 63 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 2dyuB1 GLN 64 H 0.15 0.03 -0.03 -0.55 8.47 8.08 2dyuB1 GLN 64 HA 0.07 0.16 0.69 -0.75 4.36 4.53 2dyuB1 GLN 64 HB2 0.22 -0.05 0.10 -0.04 2.15 2.38 2dyuB1 GLN 64 HB3 0.24 0.03 0.16 -0.04 2.02 2.41 2dyuB1 GLN 64 HG2 0.05 0.18 0.04 -0.04 2.40 2.63 2dyuB1 GLN 64 HG3 0.05 -0.07 -0.23 -0.04 2.39 2.10 2dyuB1 GLN 64 HE21 0.04 0.25 0.29 -0.04 6.97 7.52 2dyuB1 GLN 64 HE22 0.11 0.62 0.27 -0.04 7.69 8.65 2dyuB1 GLY 65 H 0.21 0.21 -0.18 -0.55 8.43 8.12 2dyuB1 GLY 65 HA2 0.21 0.12 0.31 -0.51 4.01 4.14 2dyuB1 GLY 65 HA3 0.20 0.04 0.42 -0.51 4.01 4.17 2dyuB1 LEU 66 H 0.11 0.20 0.06 -0.55 8.37 8.19 2dyuB1 LEU 66 HA -0.10 0.20 0.86 -0.75 4.35 4.56 2dyuB1 LEU 66 HB2 -0.23 -0.01 -0.02 -0.04 1.64 1.35 2dyuB1 LEU 66 HB3 -0.46 -0.03 0.23 -0.04 1.64 1.34 2dyuB1 LEU 66 HG -0.97 0.04 -0.04 -0.04 1.64 0.64 2dyuB1 LEU 66 HD13 -0.74 -0.01 -0.02 -0.04 0.93 0.12 2dyuB1 LEU 66 HD23 -0.53 -0.01 -0.05 -0.04 0.89 0.26 2dyuB1 ASN 67 H 0.07 0.33 -0.09 -0.55 8.53 8.29 2dyuB1 ASN 67 HA -0.17 0.17 0.97 -0.75 4.76 4.97 2dyuB1 ASN 67 HB2 0.13 0.07 0.15 -0.04 2.88 3.18 2dyuB1 ASN 67 HB3 0.09 0.03 0.22 -0.04 2.79 3.09 2dyuB1 ASN 67 HD21 0.00 -0.05 0.04 -0.04 7.03 6.99 2dyuB1 ASN 67 HD22 0.17 0.72 0.25 -0.04 7.74 8.84 2dyuB1 THR 68 H -0.52 0.30 0.07 -0.55 8.28 7.58 2dyuB1 THR 68 HA -2.24 0.08 0.27 -0.75 4.39 1.74 2dyuB1 THR 68 HB -0.58 0.10 0.14 -0.04 4.32 3.93 2dyuB1 THR 68 HG23 -1.25 0.02 -0.04 -0.04 1.22 -0.10 2dyuB1 ALA 69 H -0.30 0.01 -0.50 -0.55 8.40 7.07 2dyuB1 ALA 69 HA -0.11 0.25 0.83 -0.75 4.34 4.55 2dyuB1 ALA 69 HB3 -0.11 0.01 0.06 -0.04 1.41 1.33 2dyuB1 LYS 70 H -0.29 0.31 -0.01 -0.55 8.42 7.88 2dyuB1 LYS 70 HA -0.22 0.25 0.93 -0.75 4.32 4.53 2dyuB1 LYS 70 HB2 -1.01 0.06 0.03 -0.04 1.87 0.91 2dyuB1 LYS 70 HB3 -1.55 -0.05 0.02 -0.04 1.79 0.17 2dyuB1 LYS 70 HG2 -0.20 -0.09 -0.41 -0.04 1.46 0.72 2dyuB1 LYS 70 HG3 -0.20 0.04 -0.04 -0.04 1.46 1.22 2dyuB1 LYS 70 HD2 -0.12 -0.06 0.01 -0.04 1.69 1.47 2dyuB1 LYS 70 HD3 -0.12 0.10 0.01 -0.04 1.68 1.63 2dyuB1 LYS 70 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 2dyuB1 LYS 70 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 2dyuB1 TRP 71 H 0.08 0.22 0.14 -0.55 7.97 7.86 2dyuB1 TRP 71 HA 0.13 0.09 0.17 -0.75 4.62 4.26 2dyuB1 TRP 71 HB2 0.44 0.01 0.07 -0.04 3.23 3.71 2dyuB1 TRP 71 HB3 0.16 -0.01 0.05 -0.04 3.23 3.39 2dyuB1 TRP 71 HD1 -0.05 -0.15 -0.13 -0.04 7.22 6.84 2dyuB1 TRP 71 HE1 -0.07 0.12 -0.02 -0.04 10.20 10.20 2dyuB1 TRP 71 HE3 0.33 0.03 -0.06 -0.04 7.59 7.85 2dyuB1 TRP 71 HZ2 -0.04 0.16 0.01 -0.04 7.44 7.53 2dyuB1 TRP 71 HZ3 -0.01 -0.04 -0.06 -0.04 7.13 6.98 2dyuB1 TRP 71 HH2 0.16 -0.00 -0.07 -0.04 7.19 7.23 2dyuB1 LEU 72 H 0.32 0.06 -0.54 -0.55 8.37 7.66 2dyuB1 LEU 72 HA 0.05 0.21 0.79 -0.75 4.35 4.65 2dyuB1 LEU 72 HB2 0.12 0.01 -0.07 -0.04 1.64 1.66 2dyuB1 LEU 72 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.64 2dyuB1 LEU 72 HG -0.17 -0.08 -0.14 -0.04 1.64 1.21 2dyuB1 LEU 72 HD13 0.02 0.07 0.01 -0.04 0.93 0.99 2dyuB1 LEU 72 HD23 -0.43 0.03 -0.05 -0.04 0.89 0.40 2dyuB1 SER 73 H 0.09 0.50 -0.14 -0.55 8.46 8.37 2dyuB1 SER 73 HA 0.07 0.09 0.51 -0.75 4.49 4.41 2dyuB1 SER 73 HB2 0.08 -0.08 0.17 -0.04 3.95 4.08 2dyuB1 SER 73 HB3 0.01 0.12 0.16 -0.04 3.93 4.18 2dyuB1 GLU 74 H 0.08 0.15 0.18 -0.55 8.60 8.47 2dyuB1 GLU 74 HA 0.09 0.15 0.37 -0.75 4.29 4.14 2dyuB1 GLU 74 HB2 0.06 -0.05 0.14 -0.04 2.09 2.21 2dyuB1 GLU 74 HB3 0.05 0.04 0.03 -0.04 1.99 2.07 2dyuB1 GLU 74 HG2 0.04 -0.03 0.10 -0.04 2.34 2.40 2dyuB1 GLU 74 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 2dyuB1 GLU 75 H 0.16 0.06 -0.15 -0.55 8.60 8.12 2dyuB1 GLU 75 HA 0.09 0.07 0.44 -0.75 4.29 4.14 2dyuB1 GLU 75 HB2 0.14 0.00 0.11 -0.04 2.09 2.30 2dyuB1 GLU 75 HB3 0.33 0.04 0.02 -0.04 1.99 2.34 2dyuB1 GLU 75 HG2 0.10 0.06 -0.25 -0.04 2.34 2.20 2dyuB1 GLU 75 HG3 0.07 -0.03 0.11 -0.04 2.34 2.45 2dyuB1 PHE 76 H 0.38 0.29 -0.55 -0.55 8.34 7.91 2dyuB1 PHE 76 HA 0.10 0.05 0.51 -0.75 4.62 4.52 2dyuB1 PHE 76 HB2 0.17 0.19 -0.02 -0.04 3.15 3.44 2dyuB1 PHE 76 HB3 0.22 -0.01 -0.03 -0.04 3.06 3.19 2dyuB1 PHE 76 HD2 0.16 -0.06 -0.18 -0.04 7.28 7.15 2dyuB1 PHE 76 HE2 0.09 0.03 -0.18 -0.04 7.38 7.27 2dyuB1 PHE 76 HZ 0.07 -0.02 -0.44 -0.04 7.32 6.89 2dyuB1 LEU 77 H 0.17 0.22 -0.27 -0.55 8.37 7.94 2dyuB1 LEU 77 HA 0.13 0.22 0.82 -0.75 4.35 4.76 2dyuB1 LEU 77 HB2 0.09 -0.01 0.04 -0.04 1.64 1.72 2dyuB1 LEU 77 HB3 0.07 -0.10 -0.02 -0.04 1.64 1.55 2dyuB1 LEU 77 HG 0.18 0.15 -0.31 -0.04 1.64 1.62 2dyuB1 LEU 77 HD13 0.07 -0.04 -0.15 -0.04 0.93 0.77 2dyuB1 LEU 77 HD23 0.20 0.02 -0.23 -0.04 0.89 0.84 2dyuB1 LEU 78 H 0.04 0.49 0.32 -0.55 8.37 8.67 2dyuB1 LEU 78 HA 0.00 0.18 0.91 -0.75 4.35 4.69 2dyuB1 LEU 78 HB2 -0.01 -0.00 -0.09 -0.04 1.64 1.50 2dyuB1 LEU 78 HB3 -0.03 -0.11 0.06 -0.04 1.64 1.52 2dyuB1 LEU 78 HG 0.01 0.11 -0.18 -0.04 1.64 1.54 2dyuB1 LEU 78 HD13 -0.05 -0.04 -0.07 -0.04 0.93 0.72 2dyuB1 LEU 78 HD23 -0.03 0.05 -0.19 -0.04 0.89 0.68 2dyuB1 ASP 79 H -0.02 0.05 0.13 -0.55 8.40 8.02 2dyuB1 ASP 79 HA 0.00 0.22 0.79 -0.75 4.63 4.89 2dyuB1 ASP 79 HB2 -0.02 -0.14 0.09 -0.04 2.71 2.60 2dyuB1 ASP 79 HB3 -0.01 0.16 -0.01 -0.04 2.70 2.81 2dyuB1 VAL 80 H -0.00 0.30 0.02 -0.55 8.24 8.01 2dyuB1 VAL 80 HA -0.02 -0.04 0.75 -0.75 4.13 4.07 2dyuB1 VAL 80 HB -0.02 0.05 0.06 -0.04 2.12 2.18 2dyuB1 VAL 80 HG13 -0.00 -0.00 -0.16 -0.04 0.97 0.77 2dyuB1 VAL 80 HG23 -0.01 -0.00 -0.35 -0.04 0.95 0.55 2dyuB1 PRO 81 HA -0.02 0.01 0.32 -0.51 4.44 4.23 2dyuB1 PRO 81 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.21 2dyuB1 PRO 81 HB3 -0.02 0.04 0.06 -0.04 2.02 2.07 2dyuB1 PRO 81 HG2 -0.02 0.02 -0.03 -0.04 2.03 1.96 2dyuB1 PRO 81 HG3 -0.01 0.07 0.05 -0.04 2.03 2.09 2dyuB1 PRO 81 HD2 -0.01 0.12 0.28 -0.04 3.68 4.03 2dyuB1 PRO 81 HD3 -0.01 0.13 0.19 -0.04 3.65 3.92 2dyuB1 GLY 82 H -0.05 0.16 0.19 -0.55 8.43 8.18 2dyuB1 GLY 82 HA2 -0.04 0.19 0.39 -0.51 4.01 4.04 2dyuB1 GLY 82 HA3 -0.04 0.07 0.39 -0.51 4.01 3.92 2dyuB1 LYS 83 H -0.06 0.23 0.17 -0.55 8.42 8.22 2dyuB1 LYS 83 HA -0.07 0.12 0.34 -0.75 4.32 3.96 2dyuB1 LYS 83 HB2 -0.07 0.06 0.08 -0.04 1.87 1.91 2dyuB1 LYS 83 HB3 -0.05 0.06 0.13 -0.04 1.79 1.89 2dyuB1 LYS 83 HG2 -0.06 -0.08 0.15 -0.04 1.46 1.43 2dyuB1 LYS 83 HG3 -0.08 0.03 -0.05 -0.04 1.46 1.32 2dyuB1 LYS 83 HD2 -0.04 0.03 0.01 -0.04 1.69 1.65 2dyuB1 LYS 83 HD3 -0.04 0.02 0.05 -0.04 1.68 1.67 2dyuB1 LYS 83 HE2 -0.05 0.00 0.00 -0.04 2.99 2.91 2dyuB1 LYS 83 HE3 -0.03 0.03 0.02 -0.04 2.99 2.96 2dyuB1 GLU 84 H -0.12 0.08 -0.20 -0.55 8.60 7.81 2dyuB1 GLU 84 HA -0.28 0.15 0.49 -0.75 4.29 3.90 2dyuB1 GLU 84 HB2 -0.18 -0.00 0.04 -0.04 2.09 1.91 2dyuB1 GLU 84 HB3 -0.35 0.07 -0.01 -0.04 1.99 1.66 2dyuB1 GLU 84 HG2 -0.14 0.10 -0.02 -0.04 2.34 2.24 2dyuB1 GLU 84 HG3 -0.16 0.02 -0.02 -0.04 2.34 2.15 2dyuB1 THR 85 H -0.15 0.10 -0.13 -0.55 8.28 7.55 2dyuB1 THR 85 HA -0.17 0.09 0.46 -0.75 4.39 4.02 2dyuB1 THR 85 HB -0.02 0.06 0.04 -0.04 4.32 4.36 2dyuB1 THR 85 HG23 -0.02 0.02 0.01 -0.04 1.22 1.18 2dyuB1 GLU 86 H -0.12 0.38 -0.27 -0.55 8.60 8.04 2dyuB1 GLU 86 HA -0.06 0.08 0.45 -0.75 4.29 4.01 2dyuB1 GLU 86 HB2 -0.08 0.14 0.11 -0.04 2.09 2.22 2dyuB1 GLU 86 HB3 -0.06 0.01 0.02 -0.04 1.99 1.93 2dyuB1 GLU 86 HG2 -0.06 0.15 -0.03 -0.04 2.34 2.36 2dyuB1 GLU 86 HG3 -0.04 -0.01 -0.04 -0.04 2.34 2.20 2dyuB1 LEU 87 H -0.20 0.30 -0.27 -0.55 8.37 7.66 2dyuB1 LEU 87 HA -0.09 0.06 0.53 -0.75 4.35 4.09 2dyuB1 LEU 87 HB2 -0.35 0.14 0.19 -0.04 1.64 1.58 2dyuB1 LEU 87 HB3 -0.17 -0.02 0.01 -0.04 1.64 1.42 2dyuB1 LEU 87 HG -0.14 0.21 0.12 -0.04 1.64 1.79 2dyuB1 LEU 87 HD13 -0.13 -0.02 -0.00 -0.04 0.93 0.73 2dyuB1 LEU 87 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.77 2dyuB1 TYR 88 H -0.39 0.39 -0.10 -0.55 8.29 7.64 2dyuB1 TYR 88 HA -0.35 0.05 0.45 -0.75 4.56 3.95 2dyuB1 TYR 88 HB2 -0.50 0.09 0.12 -0.04 3.06 2.73 2dyuB1 TYR 88 HB3 -1.19 -0.01 -0.09 -0.04 2.98 1.64 2dyuB1 TYR 88 HD2 -0.51 -0.02 -0.08 -0.04 7.15 6.50 2dyuB1 TYR 88 HE2 -0.26 0.02 -0.06 -0.04 6.85 6.51 2dyuB1 ALA 89 H -0.06 0.60 -0.17 -0.55 8.40 8.24 2dyuB1 ALA 89 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 2dyuB1 ALA 89 HB3 -0.02 0.06 0.13 -0.04 1.41 1.54 2dyuB1 LYS 90 H -0.03 0.59 -0.14 -0.55 8.42 8.29 2dyuB1 LYS 90 HA 0.00 0.03 0.42 -0.75 4.32 4.02 2dyuB1 LYS 90 HB2 -0.02 0.01 0.14 -0.04 1.87 1.96 2dyuB1 LYS 90 HB3 -0.01 0.11 0.20 -0.04 1.79 2.04 2dyuB1 LYS 90 HG2 0.03 0.01 -0.21 -0.04 1.46 1.25 2dyuB1 LYS 90 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2dyuB1 LYS 90 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 2dyuB1 LYS 90 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 2dyuB1 LYS 90 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2dyuB1 LYS 90 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 2dyuB1 ALA 91 H 0.02 0.41 -0.34 -0.55 8.40 7.95 2dyuB1 ALA 91 HA 0.18 0.01 0.43 -0.75 4.34 4.21 2dyuB1 ALA 91 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 2dyuB1 CYS 92 H 0.05 0.55 -0.09 -0.55 8.50 8.47 2dyuB1 CYS 92 HA 0.05 -0.00 0.36 -0.75 4.58 4.23 2dyuB1 CYS 92 HB2 0.05 -0.00 0.11 -0.04 2.97 3.08 2dyuB1 CYS 92 HB3 0.01 0.24 -0.10 -0.04 2.97 3.09 2dyuB1 LYS 93 H 0.02 0.50 -0.29 -0.55 8.42 8.10 2dyuB1 LYS 93 HA -0.01 0.25 0.36 -0.75 4.32 4.16 2dyuB1 LYS 93 HB2 -0.01 0.01 -0.14 -0.04 1.87 1.69 2dyuB1 LYS 93 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 2dyuB1 LYS 93 HG2 -0.00 -0.02 -0.11 -0.04 1.46 1.29 2dyuB1 LYS 93 HG3 -0.02 0.05 -0.05 -0.04 1.46 1.40 2dyuB1 LYS 93 HD2 -0.01 0.09 -0.12 -0.04 1.69 1.61 2dyuB1 LYS 93 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.51 2dyuB1 LYS 93 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2dyuB1 LYS 93 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 2dyuB1 GLU 94 H 0.07 0.49 -0.09 -0.55 8.60 8.53 2dyuB1 GLU 94 HA 0.04 0.02 0.45 -0.75 4.29 4.05 2dyuB1 GLU 94 HB2 0.20 0.05 0.16 -0.04 2.09 2.45 2dyuB1 GLU 94 HB3 0.05 -0.06 0.02 -0.04 1.99 1.96 2dyuB1 GLU 94 HG2 0.01 -0.06 0.03 -0.04 2.34 2.29 2dyuB1 GLU 94 HG3 0.04 0.06 0.08 -0.04 2.34 2.47 2dyuB1 ALA 95 H 0.14 0.50 -0.17 -0.55 8.40 8.32 2dyuB1 ALA 95 HA 0.13 0.06 0.51 -0.75 4.34 4.28 2dyuB1 ALA 95 HB3 0.13 -0.03 -0.02 -0.04 1.41 1.44 2dyuB1 LYS 96 H 0.03 0.21 -0.52 -0.55 8.42 7.59 2dyuB1 LYS 96 HA -0.02 0.08 0.43 -0.75 4.32 4.06 2dyuB1 LYS 96 HB2 0.02 0.17 0.09 -0.04 1.87 2.12 2dyuB1 LYS 96 HB3 0.00 -0.14 0.23 -0.04 1.79 1.85 2dyuB1 LYS 96 HG2 0.02 0.14 -0.21 -0.04 1.46 1.37 2dyuB1 LYS 96 HG3 0.01 -0.12 -0.02 -0.04 1.46 1.29 2dyuB1 LYS 96 HD2 -0.01 -0.16 0.07 -0.04 1.69 1.55 2dyuB1 LYS 96 HD3 -0.01 0.27 0.19 -0.04 1.68 2.09 2dyuB1 LYS 96 HE2 -0.00 -0.11 0.03 -0.04 2.99 2.87 2dyuB1 LYS 96 HE3 -0.01 -0.12 0.05 -0.04 2.99 2.87 2dyuB1 VAL 97 H -0.01 0.40 0.07 -0.55 8.24 8.15 2dyuB1 VAL 97 HA 0.04 0.21 0.86 -0.75 4.13 4.49 2dyuB1 VAL 97 HB 0.06 -0.01 -0.19 -0.04 2.12 1.94 2dyuB1 VAL 97 HG13 0.05 0.08 -0.31 -0.04 0.97 0.76 2dyuB1 VAL 97 HG23 0.04 -0.05 -0.33 -0.04 0.95 0.57 2dyuB1 TYR 98 H 0.24 0.69 0.31 -0.55 8.29 8.98 2dyuB1 TYR 98 HA -0.01 0.30 0.98 -0.75 4.56 5.07 2dyuB1 TYR 98 HB2 -0.09 0.06 0.35 -0.04 3.06 3.34 2dyuB1 TYR 98 HB3 -0.07 -0.06 0.05 -0.04 2.98 2.85 2dyuB1 TYR 98 HD2 -0.08 0.13 0.06 -0.04 7.15 7.22 2dyuB1 TYR 98 HE2 -0.09 0.06 0.01 -0.04 6.85 6.79 2dyuB1 GLY 99 H 0.08 0.54 0.33 -0.55 8.43 8.84 2dyuB1 GLY 99 HA2 -0.14 0.32 1.01 -0.51 4.01 4.68 2dyuB1 GLY 99 HA3 -0.10 -0.01 0.28 -0.51 4.01 3.67 2dyuB1 VAL 100 H -0.45 0.52 0.38 -0.55 8.24 8.15 2dyuB1 VAL 100 HA -0.18 0.38 1.18 -0.75 4.13 4.76 2dyuB1 VAL 100 HB -0.19 -0.14 0.19 -0.04 2.12 1.94 2dyuB1 VAL 100 HG13 -0.09 0.01 -0.14 -0.04 0.97 0.70 2dyuB1 VAL 100 HG23 -0.10 0.01 -0.19 -0.04 0.95 0.63 2dyuB1 PHE 101 H 0.00 0.56 0.33 -0.55 8.34 8.69 2dyuB1 PHE 101 HA -0.14 0.18 0.96 -0.75 4.62 4.86 2dyuB1 PHE 101 HB2 -0.13 -0.04 -0.05 -0.04 3.15 2.88 2dyuB1 PHE 101 HB3 -0.37 -0.00 -0.04 -0.04 3.06 2.60 2dyuB1 PHE 101 HD2 -0.60 0.01 -0.16 -0.04 7.28 6.49 2dyuB1 PHE 101 HE2 -0.45 0.04 -0.16 -0.04 7.38 6.78 2dyuB1 PHE 101 HZ -0.14 0.08 -0.11 -0.04 7.32 7.10 2dyuB1 SER 102 H 0.03 0.19 0.13 -0.55 8.46 8.26 2dyuB1 SER 102 HA -0.03 0.36 1.06 -0.75 4.49 5.13 2dyuB1 SER 102 HB2 -0.08 0.08 -0.09 -0.04 3.95 3.82 2dyuB1 SER 102 HB3 -0.03 0.03 0.18 -0.04 3.93 4.06 2dyuB1 ILE 103 H -0.06 0.85 0.27 -0.55 8.25 8.75 2dyuB1 ILE 103 HA -0.00 0.09 0.89 -0.75 4.18 4.40 2dyuB1 ILE 103 HB -0.00 0.01 -0.12 -0.04 1.89 1.74 2dyuB1 ILE 103 HG12 0.08 0.04 -0.16 -0.04 1.49 1.42 2dyuB1 ILE 103 HG13 0.10 -0.10 -0.78 -0.04 1.21 0.39 2dyuB1 ILE 103 HG23 -0.01 0.00 -0.42 -0.04 0.93 0.47 2dyuB1 ILE 103 HD13 0.08 0.00 -0.21 -0.04 0.88 0.71 2dyuB1 MET 104 H -0.04 0.15 0.12 -0.55 8.47 8.15 2dyuB1 MET 104 HA -0.43 0.16 0.93 -0.75 4.52 4.43 2dyuB1 MET 104 HB2 0.04 0.06 0.23 -0.04 2.15 2.44 2dyuB1 MET 104 HB3 -0.26 0.13 0.04 -0.04 2.03 1.90 2dyuB1 MET 104 HG2 0.02 -0.12 0.05 -0.04 2.63 2.55 2dyuB1 MET 104 HG3 0.06 0.08 0.03 -0.04 2.56 2.69 2dyuB1 MET 104 HE3 -0.34 -0.04 -0.22 -0.04 2.10 1.47 2dyuB1 GLU 105 H -0.11 0.56 0.25 -0.55 8.60 8.75 2dyuB1 GLU 105 HA 0.01 0.23 0.52 -0.75 4.29 4.29 2dyuB1 GLU 105 HB2 -0.01 -0.06 -0.13 -0.04 2.09 1.85 2dyuB1 GLU 105 HB3 0.05 -0.07 0.07 -0.04 1.99 2.00 2dyuB1 GLU 105 HG2 0.11 0.21 -0.42 -0.04 2.34 2.20 2dyuB1 GLU 105 HG3 0.03 -0.09 -0.02 -0.04 2.34 2.22 2dyuB1 ARG 106 H 0.03 0.52 0.24 -0.55 8.46 8.70 2dyuB1 ARG 106 HA 0.02 0.01 0.45 -0.75 4.34 4.08 2dyuB1 ARG 106 HB2 0.03 -0.02 -0.09 -0.04 1.90 1.78 2dyuB1 ARG 106 HB3 0.02 -0.05 -0.13 -0.04 1.80 1.60 2dyuB1 ARG 106 HG2 0.00 0.04 -0.58 -0.04 1.67 1.10 2dyuB1 ARG 106 HG3 0.00 0.04 -0.14 -0.04 1.67 1.54 2dyuB1 ARG 106 HD2 0.01 -0.08 -0.17 -0.04 3.22 2.95 2dyuB1 ARG 106 HD3 0.00 0.01 -0.13 -0.04 3.22 3.06 2dyuB1 ASN 107 H -0.05 0.15 0.08 -0.55 8.53 8.16 2dyuB1 ASN 107 HA 0.04 0.07 0.52 -0.75 4.76 4.64 2dyuB1 ASN 107 HB2 -0.28 0.07 -0.22 -0.04 2.88 2.41 2dyuB1 ASN 107 HB3 -0.17 0.22 -0.06 -0.04 2.79 2.75 2dyuB1 ASN 107 HD21 -0.81 -0.10 -0.03 -0.04 7.03 6.06 2dyuB1 ASN 107 HD22 -0.80 0.68 -0.03 -0.04 7.74 7.55 2dyuB1 PRO 108 HA -0.00 0.05 0.37 -0.51 4.44 4.34 2dyuB1 PRO 108 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.23 2dyuB1 PRO 108 HB3 0.00 0.01 0.07 -0.04 2.02 2.07 2dyuB1 PRO 108 HG2 0.04 0.03 0.08 -0.04 2.03 2.13 2dyuB1 PRO 108 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 2dyuB1 PRO 108 HD2 0.17 0.05 0.20 -0.04 3.68 4.06 2dyuB1 PRO 108 HD3 0.12 0.33 0.29 -0.04 3.65 4.35 2dyuB1 ASP 109 H -0.04 0.12 -0.28 -0.55 8.40 7.66 2dyuB1 ASP 109 HA -0.04 0.07 0.72 -0.75 4.63 4.62 2dyuB1 ASP 109 HB2 -0.06 0.04 0.06 -0.04 2.71 2.71 2dyuB1 ASP 109 HB3 -0.14 0.04 0.13 -0.04 2.70 2.68 2dyuB1 SER 110 H -0.04 0.19 0.11 -0.55 8.46 8.17 2dyuB1 SER 110 HA -0.05 0.20 0.23 -0.75 4.49 4.11 2dyuB1 SER 110 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.92 2dyuB1 SER 110 HB3 -0.02 0.05 0.08 -0.04 3.93 3.99 2dyuB1 ASN 111 H -0.06 -0.03 -0.44 -0.55 8.53 7.44 2dyuB1 ASN 111 HA -0.04 0.06 0.53 -0.75 4.76 4.56 2dyuB1 ASN 111 HB2 -0.06 -0.04 0.00 -0.04 2.88 2.75 2dyuB1 ASN 111 HB3 -0.04 0.02 -0.07 -0.04 2.79 2.66 2dyuB1 ASN 111 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.97 2dyuB1 ASN 111 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 2dyuB1 LYS 112 H -0.16 0.39 -0.19 -0.55 8.42 7.91 2dyuB1 LYS 112 HA -0.17 0.13 0.57 -0.75 4.32 4.10 2dyuB1 LYS 112 HB2 -0.42 0.04 0.07 -0.04 1.87 1.51 2dyuB1 LYS 112 HB3 -0.87 0.08 0.07 -0.04 1.79 1.03 2dyuB1 LYS 112 HG2 -0.33 0.03 -0.06 -0.04 1.46 1.07 2dyuB1 LYS 112 HG3 -0.24 -0.15 -0.05 -0.04 1.46 0.98 2dyuB1 LYS 112 HD2 -0.43 -0.05 0.01 -0.04 1.69 1.17 2dyuB1 LYS 112 HD3 -1.46 0.08 0.01 -0.04 1.68 0.27 2dyuB1 LYS 112 HE2 -0.11 0.01 -0.01 -0.04 2.99 2.84 2dyuB1 LYS 112 HE3 -0.13 -0.07 -0.01 -0.04 2.99 2.74 2dyuB1 ASN 113 H -0.11 0.11 0.19 -0.55 8.53 8.17 2dyuB1 ASN 113 HA -0.23 0.07 0.59 -0.75 4.76 4.43 2dyuB1 ASN 113 HB2 -0.03 -0.06 0.18 -0.04 2.88 2.93 2dyuB1 ASN 113 HB3 -0.15 0.13 0.05 -0.04 2.79 2.78 2dyuB1 ASN 113 HD21 -1.19 -0.11 0.09 -0.04 7.03 5.77 2dyuB1 ASN 113 HD22 -0.32 0.55 0.17 -0.04 7.74 8.10 2dyuB1 PRO 114 HA -0.14 0.05 0.51 -0.51 4.44 4.34 2dyuB1 PRO 114 HB2 0.19 0.04 -0.16 -0.04 2.28 2.31 2dyuB1 PRO 114 HB3 0.07 -0.07 -0.03 -0.04 2.02 1.94 2dyuB1 PRO 114 HG2 0.36 -0.04 -0.07 -0.04 2.03 2.24 2dyuB1 PRO 114 HG3 0.15 0.08 0.00 -0.04 2.03 2.22 2dyuB1 PRO 114 HD2 -0.17 0.10 0.20 -0.04 3.68 3.78 2dyuB1 PRO 114 HD3 -0.09 0.15 0.20 -0.04 3.65 3.88 2dyuB1 TYR 115 H 0.06 0.53 0.25 -0.55 8.29 8.57 2dyuB1 TYR 115 HA 0.09 0.22 0.83 -0.75 4.56 4.94 2dyuB1 TYR 115 HB2 -0.08 -0.04 0.04 -0.04 3.06 2.94 2dyuB1 TYR 115 HB3 -0.09 -0.05 -0.02 -0.04 2.98 2.77 2dyuB1 TYR 115 HD2 -0.00 0.13 -0.10 -0.04 7.15 7.13 2dyuB1 TYR 115 HE2 0.05 0.12 -0.10 -0.04 6.85 6.89 2dyuB1 ASN 116 H -0.02 0.27 0.14 -0.55 8.53 8.37 2dyuB1 ASN 116 HA -0.71 0.12 0.89 -0.75 4.76 4.32 2dyuB1 ASN 116 HB2 -1.11 0.05 0.06 -0.04 2.88 1.83 2dyuB1 ASN 116 HB3 -0.25 -0.06 0.21 -0.04 2.79 2.65 2dyuB1 ASN 116 HD21 -0.57 -0.07 -0.07 -0.04 7.03 6.28 2dyuB1 ASN 116 HD22 -0.52 0.03 -0.04 -0.04 7.74 7.18 2dyuB1 THR 117 H -0.24 0.54 0.26 -0.55 8.28 8.29 2dyuB1 THR 117 HA -0.13 0.30 1.07 -0.75 4.39 4.88 2dyuB1 THR 117 HB -0.07 0.11 0.09 -0.04 4.32 4.40 2dyuB1 THR 117 HG23 -0.05 0.00 -0.18 -0.04 1.22 0.95 2dyuB1 ALA 118 H 0.02 0.78 0.42 -0.55 8.40 9.07 2dyuB1 ALA 118 HA 0.01 0.33 1.02 -0.75 4.34 4.94 2dyuB1 ALA 118 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.38 2dyuB1 ILE 119 H 0.07 0.48 0.31 -0.55 8.25 8.56 2dyuB1 ILE 119 HA 0.06 0.36 1.05 -0.75 4.18 4.89 2dyuB1 ILE 119 HB 0.08 0.06 0.04 -0.04 1.89 2.03 2dyuB1 ILE 119 HG12 0.14 -0.02 -0.05 -0.04 1.49 1.52 2dyuB1 ILE 119 HG13 0.26 -0.04 -0.10 -0.04 1.21 1.29 2dyuB1 ILE 119 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 2dyuB1 ILE 119 HD13 0.10 -0.01 -0.12 -0.04 0.88 0.81 2dyuB1 ILE 120 H 0.06 0.49 0.29 -0.55 8.25 8.54 2dyuB1 ILE 120 HA 0.05 0.38 1.09 -0.75 4.18 4.95 2dyuB1 ILE 120 HB 0.05 -0.08 0.04 -0.04 1.89 1.86 2dyuB1 ILE 120 HG12 -0.02 0.04 -0.15 -0.04 1.49 1.33 2dyuB1 ILE 120 HG13 0.01 -0.07 -0.28 -0.04 1.21 0.84 2dyuB1 ILE 120 HG23 0.10 0.02 -0.19 -0.04 0.93 0.82 2dyuB1 ILE 120 HD13 -0.03 0.01 -0.24 -0.04 0.88 0.58 2dyuB1 ILE 121 H 0.13 0.70 0.33 -0.55 8.25 8.86 2dyuB1 ILE 121 HA 0.06 0.22 1.00 -0.75 4.18 4.70 2dyuB1 ILE 121 HB 0.25 -0.01 0.04 -0.04 1.89 2.13 2dyuB1 ILE 121 HG12 0.08 -0.01 -0.24 -0.04 1.49 1.27 2dyuB1 ILE 121 HG13 0.21 -0.08 -0.35 -0.04 1.21 0.96 2dyuB1 ILE 121 HG23 0.03 0.05 -0.25 -0.04 0.93 0.73 2dyuB1 ILE 121 HD13 0.02 -0.01 -0.20 -0.04 0.88 0.64 2dyuB1 ASP 122 H -0.05 0.51 0.29 -0.55 8.40 8.60 2dyuB1 ASP 122 HA -0.65 0.21 0.78 -0.75 4.63 4.21 2dyuB1 ASP 122 HB2 -0.55 0.10 0.14 -0.04 2.71 2.36 2dyuB1 ASP 122 HB3 -0.11 0.05 0.07 -0.04 2.70 2.66 2dyuB1 PRO 123 HA -0.13 0.32 0.32 -0.51 4.44 4.44 2dyuB1 PRO 123 HB2 -0.14 -0.02 -0.07 -0.04 2.28 2.01 2dyuB1 PRO 123 HB3 -0.10 0.08 -0.08 -0.04 2.02 1.87 2dyuB1 PRO 123 HG2 -0.25 0.03 -0.05 -0.04 2.03 1.72 2dyuB1 PRO 123 HG3 -0.34 0.04 -0.35 -0.04 2.03 1.34 2dyuB1 PRO 123 HD2 -0.59 0.06 0.10 -0.04 3.68 3.21 2dyuB1 PRO 123 HD3 -1.93 0.10 0.11 -0.04 3.65 1.89 2dyuB1 GLN 124 H -0.15 -0.05 -0.60 -0.55 8.47 7.12 2dyuB1 GLN 124 HA -0.05 0.25 0.79 -0.75 4.36 4.60 2dyuB1 GLN 124 HB2 -0.06 -0.10 -0.03 -0.04 2.15 1.92 2dyuB1 GLN 124 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 2dyuB1 GLN 124 HG2 -0.04 -0.01 -0.02 -0.04 2.40 2.29 2dyuB1 GLN 124 HG3 -0.04 0.08 -0.03 -0.04 2.39 2.36 2dyuB1 GLN 124 HE21 -0.09 0.03 -0.13 -0.04 6.97 6.74 2dyuB1 GLN 124 HE22 -0.06 0.13 -0.26 -0.04 7.69 7.46 2dyuB1 GLY 125 H -0.07 0.62 -0.17 -0.55 8.43 8.26 2dyuB1 GLY 125 HA2 -0.01 0.08 0.29 -0.51 4.01 3.86 2dyuB1 GLY 125 HA3 -0.02 0.11 0.48 -0.51 4.01 4.07 2dyuB1 GLU 126 H -0.04 -0.01 -0.15 -0.55 8.60 7.85 2dyuB1 GLU 126 HA -0.01 0.17 0.81 -0.75 4.29 4.51 2dyuB1 GLU 126 HB2 -0.02 -0.07 -0.01 -0.04 2.09 1.94 2dyuB1 GLU 126 HB3 -0.01 0.11 -0.07 -0.04 1.99 1.97 2dyuB1 GLU 126 HG2 -0.03 -0.00 -0.29 -0.04 2.34 1.98 2dyuB1 GLU 126 HG3 -0.02 0.02 -0.08 -0.04 2.34 2.22 2dyuB1 ILE 127 H 0.00 0.16 0.12 -0.55 8.25 7.99 2dyuB1 ILE 127 HA 0.04 0.17 0.80 -0.75 4.18 4.44 2dyuB1 ILE 127 HB 0.01 0.00 0.14 -0.04 1.89 2.00 2dyuB1 ILE 127 HG12 0.04 0.02 -0.07 -0.04 1.49 1.44 2dyuB1 ILE 127 HG13 0.01 0.01 0.00 -0.04 1.21 1.19 2dyuB1 ILE 127 HG23 0.03 0.00 -0.18 -0.04 0.93 0.74 2dyuB1 ILE 127 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 2dyuB1 ILE 128 H 0.04 0.57 0.36 -0.55 8.25 8.67 2dyuB1 ILE 128 HA 0.02 0.18 0.79 -0.75 4.18 4.41 2dyuB1 ILE 128 HB 0.04 -0.00 0.11 -0.04 1.89 2.00 2dyuB1 ILE 128 HG12 0.08 0.02 -0.09 -0.04 1.49 1.46 2dyuB1 ILE 128 HG13 0.07 -0.00 -0.24 -0.04 1.21 1.00 2dyuB1 ILE 128 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 2dyuB1 ILE 128 HD13 0.20 -0.01 -0.07 -0.04 0.88 0.95 2dyuB1 LEU 129 H 0.04 0.23 0.14 -0.55 8.37 8.24 2dyuB1 LEU 129 HA 0.03 0.17 0.49 -0.75 4.35 4.28 2dyuB1 LEU 129 HB2 0.03 0.13 -0.26 -0.04 1.64 1.50 2dyuB1 LEU 129 HB3 0.03 -0.15 -0.04 -0.04 1.64 1.45 2dyuB1 LEU 129 HG 0.04 0.04 -0.13 -0.04 1.64 1.56 2dyuB1 LEU 129 HD13 0.01 0.04 -0.30 -0.04 0.93 0.64 2dyuB1 LEU 129 HD23 0.05 -0.02 -0.39 -0.04 0.89 0.49 2dyuB1 LYS 130 H 0.04 0.31 0.07 -0.55 8.42 8.28 2dyuB1 LYS 130 HA 0.04 0.21 0.97 -0.75 4.32 4.79 2dyuB1 LYS 130 HB2 0.00 -0.02 -0.11 -0.04 1.87 1.71 2dyuB1 LYS 130 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 2dyuB1 LYS 130 HG2 -0.07 -0.03 -0.29 -0.04 1.46 1.03 2dyuB1 LYS 130 HG3 -0.03 -0.01 -0.07 -0.04 1.46 1.31 2dyuB1 LYS 130 HD2 -0.03 -0.02 -0.11 -0.04 1.69 1.50 2dyuB1 LYS 130 HD3 -0.05 0.01 -0.06 -0.04 1.68 1.54 2dyuB1 LYS 130 HE2 -0.12 -0.05 -0.09 -0.04 2.99 2.69 2dyuB1 LYS 130 HE3 -0.06 -0.07 -0.09 -0.04 2.99 2.73 2dyuB1 TYR 131 H 0.09 0.74 0.31 -0.55 8.29 8.88 2dyuB1 TYR 131 HA -0.04 0.22 0.98 -0.75 4.56 4.97 2dyuB1 TYR 131 HB2 -0.01 0.07 -0.06 -0.04 3.06 3.01 2dyuB1 TYR 131 HB3 -0.03 -0.08 0.06 -0.04 2.98 2.88 2dyuB1 TYR 131 HD2 -0.02 0.01 -0.07 -0.04 7.15 7.03 2dyuB1 TYR 131 HE2 0.03 -0.08 -0.02 -0.04 6.85 6.75 2dyuB1 ARG 132 H -0.56 0.23 0.16 -0.55 8.46 7.73 2dyuB1 ARG 132 HA -0.33 0.24 1.02 -0.75 4.34 4.52 2dyuB1 ARG 132 HB2 -0.42 -0.19 0.20 -0.04 1.90 1.45 2dyuB1 ARG 132 HB3 -0.30 0.12 0.03 -0.04 1.80 1.61 2dyuB1 ARG 132 HG2 -0.35 0.01 -0.11 -0.04 1.67 1.18 2dyuB1 ARG 132 HG3 -0.31 -0.03 -0.31 -0.04 1.67 0.98 2dyuB1 ARG 132 HD2 -0.51 -0.03 -0.03 -0.04 3.22 2.61 2dyuB1 ARG 132 HD3 -1.53 0.03 -0.00 -0.04 3.22 1.68 2dyuB1 LYS 133 H -0.23 0.72 0.30 -0.55 8.42 8.66 2dyuB1 LYS 133 HA -0.06 -0.08 0.35 -0.75 4.32 3.77 2dyuB1 LYS 133 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 2dyuB1 LYS 133 HB3 0.00 0.02 0.16 -0.04 1.79 1.94 2dyuB1 LYS 133 HG2 0.14 -0.07 -0.37 -0.04 1.46 1.12 2dyuB1 LYS 133 HG3 0.19 -0.01 0.02 -0.04 1.46 1.61 2dyuB1 LYS 133 HD2 0.19 0.08 -0.07 -0.04 1.69 1.85 2dyuB1 LYS 133 HD3 0.23 -0.10 -0.17 -0.04 1.68 1.59 2dyuB1 LYS 133 HE2 0.09 0.04 -0.08 -0.04 2.99 2.99 2dyuB1 LYS 133 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.93 2dyuB1 LEU 134 H 0.15 0.04 0.23 -0.55 8.37 8.25 2dyuB1 LEU 134 HA -0.19 0.10 0.59 -0.75 4.35 4.09 2dyuB1 LEU 134 HB2 0.13 -0.09 0.14 -0.04 1.64 1.78 2dyuB1 LEU 134 HB3 -0.54 0.05 0.06 -0.04 1.64 1.17 2dyuB1 LEU 134 HG 0.00 0.07 0.08 -0.04 1.64 1.75 2dyuB1 LEU 134 HD13 0.24 -0.00 -0.14 -0.04 0.93 0.98 2dyuB1 LEU 134 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.71 2dyuB1 PHE 135 H 0.24 -0.08 -0.12 -0.55 8.34 7.82 2dyuB1 PHE 135 HA 0.02 0.33 0.88 -0.75 4.62 5.09 2dyuB1 PHE 135 HB2 0.15 -0.12 0.06 -0.04 3.15 3.20 2dyuB1 PHE 135 HB3 0.01 0.05 0.04 -0.04 3.06 3.12 2dyuB1 PHE 135 HD2 0.11 -0.04 -0.03 -0.04 7.28 7.28 2dyuB1 PHE 135 HE2 0.05 0.01 -0.05 -0.04 7.38 7.35 2dyuB1 PHE 135 HZ 0.03 0.01 -0.06 -0.04 7.32 7.27 2dyuB1 PRO 136 HA 0.23 -0.16 0.15 -0.51 4.44 4.15 2dyuB1 PRO 136 HB2 0.05 0.07 -0.05 -0.04 2.28 2.31 2dyuB1 PRO 136 HB3 0.20 -0.05 -0.14 -0.04 2.02 1.99 2dyuB1 PRO 136 HG2 0.01 0.23 -0.23 -0.04 2.03 2.00 2dyuB1 PRO 136 HG3 0.12 0.02 -0.29 -0.04 2.03 1.84 2dyuB1 PRO 136 HD2 -0.01 0.17 -0.01 -0.04 3.68 3.79 2dyuB1 PRO 136 HD3 -0.01 0.12 -0.62 -0.04 3.65 3.10 2dyuB1 TRP 137 H 0.42 -0.01 0.08 -0.55 7.97 7.90 2dyuB1 TRP 137 HA -0.10 0.09 0.36 -0.75 4.62 4.21 2dyuB1 TRP 137 HB2 0.26 -0.09 0.16 -0.04 3.23 3.53 2dyuB1 TRP 137 HB3 0.14 -0.01 0.19 -0.04 3.23 3.51 2dyuB1 TRP 137 HD1 0.43 0.02 0.10 -0.04 7.22 7.73 2dyuB1 TRP 137 HE1 0.24 0.02 0.01 -0.04 10.20 10.44 2dyuB1 TRP 137 HE3 -0.36 -0.01 -0.02 -0.04 7.59 7.17 2dyuB1 TRP 137 HZ2 0.04 0.03 0.02 -0.04 7.44 7.48 2dyuB1 TRP 137 HZ3 -0.92 0.01 -0.01 -0.04 7.13 6.18 2dyuB1 TRP 137 HH2 -0.24 0.03 0.03 -0.04 7.19 6.96 2dyuB1 ASN 138 H -0.01 0.26 0.38 -0.55 8.53 8.61 2dyuB1 ASN 138 HA 0.01 -0.09 0.57 -0.75 4.76 4.51 2dyuB1 ASN 138 HB2 0.00 0.05 0.11 -0.04 2.88 3.00 2dyuB1 ASN 138 HB3 0.00 -0.05 -0.08 -0.04 2.79 2.61 2dyuB1 ASN 138 HD21 -0.06 0.06 -0.05 -0.04 7.03 6.95 2dyuB1 ASN 138 HD22 -0.01 -0.05 -0.04 -0.04 7.74 7.60 2dyuB1 PRO 139 HA 0.01 0.13 0.25 -0.51 4.44 4.33 2dyuB1 PRO 139 HB2 0.14 -0.07 -0.07 -0.04 2.28 2.25 2dyuB1 PRO 139 HB3 0.05 0.02 -0.19 -0.04 2.02 1.87 2dyuB1 PRO 139 HG2 0.12 0.01 -0.04 -0.04 2.03 2.08 2dyuB1 PRO 139 HG3 0.04 0.02 -0.01 -0.04 2.03 2.04 2dyuB1 PRO 139 HD2 -0.03 0.03 0.02 -0.04 3.68 3.66 2dyuB1 PRO 139 HD3 -0.03 0.19 0.50 -0.04 3.65 4.26 2dyuB1 ILE 140 H 0.03 0.19 0.01 -0.55 8.25 7.93 2dyuB1 ILE 140 HA 0.23 0.04 0.26 -0.75 4.18 3.96 2dyuB1 ILE 140 HB -0.03 -0.04 0.04 -0.04 1.89 1.82 2dyuB1 ILE 140 HG12 0.17 0.02 -0.02 -0.04 1.49 1.62 2dyuB1 ILE 140 HG13 -0.34 -0.01 0.03 -0.04 1.21 0.85 2dyuB1 ILE 140 HG23 0.18 0.02 -0.04 -0.04 0.93 1.05 2dyuB1 ILE 140 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 2dyuB1 GLU 141 H 0.05 0.17 -0.34 -0.55 8.60 7.93 2dyuB1 GLU 141 HA -0.10 0.15 0.46 -0.75 4.29 4.06 2dyuB1 GLU 141 HB2 0.18 0.06 -0.39 -0.04 2.09 1.89 2dyuB1 GLU 141 HB3 -0.01 -0.09 -0.20 -0.04 1.99 1.64 2dyuB1 GLU 141 HG2 0.45 0.03 -0.08 -0.04 2.34 2.69 2dyuB1 GLU 141 HG3 0.55 0.04 -0.11 -0.04 2.34 2.77 2dyuB1 PRO 142 HA -0.56 0.17 0.55 -0.51 4.44 4.10 2dyuB1 PRO 142 HB2 -0.57 0.03 -0.01 -0.04 2.28 1.70 2dyuB1 PRO 142 HB3 -0.14 0.05 0.04 -0.04 2.02 1.93 2dyuB1 PRO 142 HG2 -2.42 0.02 -0.07 -0.04 2.03 -0.49 2dyuB1 PRO 142 HG3 -1.06 0.02 -0.01 -0.04 2.03 0.93 2dyuB1 PRO 142 HD2 -1.96 -0.04 0.13 -0.04 3.68 1.77 2dyuB1 PRO 142 HD3 -0.43 0.25 0.22 -0.04 3.65 3.65 2dyuB1 TRP 143 H -0.94 -0.09 -0.26 -0.55 7.97 6.13 2dyuB1 TRP 143 HA -0.16 0.27 0.22 -0.75 4.62 4.19 2dyuB1 TRP 143 HB2 -0.04 -0.07 -0.08 -0.04 3.23 3.00 2dyuB1 TRP 143 HB3 -0.05 -0.08 -0.03 -0.04 3.23 3.03 2dyuB1 TRP 143 HD1 0.03 -0.08 -0.07 -0.04 7.22 7.06 2dyuB1 TRP 143 HE1 0.09 -0.04 -0.06 -0.04 10.20 10.15 2dyuB1 TRP 143 HE3 -0.21 0.23 -0.39 -0.04 7.59 7.18 2dyuB1 TRP 143 HZ2 -0.72 -0.04 -0.06 -0.04 7.44 6.58 2dyuB1 TRP 143 HZ3 -0.23 0.10 -0.14 -0.04 7.13 6.81 2dyuB1 TRP 143 HH2 -0.32 0.09 -0.07 -0.04 7.19 6.84 2dyuB1 TYR 144 H 0.13 0.59 0.10 -0.55 8.29 8.57 2dyuB1 TYR 144 HA -0.06 0.10 0.49 -0.75 4.56 4.35 2dyuB1 TYR 144 HB2 -0.31 0.16 0.02 -0.04 3.06 2.89 2dyuB1 TYR 144 HB3 -0.52 -0.10 -0.08 -0.04 2.98 2.23 2dyuB1 TYR 144 HD2 -0.02 0.05 -0.02 -0.04 7.15 7.12 2dyuB1 TYR 144 HE2 -0.01 -0.02 0.02 -0.04 6.85 6.80 2dyuB1 PRO 145 HA -0.04 0.03 0.48 -0.51 4.44 4.40 2dyuB1 PRO 145 HB2 -0.15 -0.02 0.09 -0.04 2.28 2.16 2dyuB1 PRO 145 HB3 -0.16 0.10 0.16 -0.04 2.02 2.08 2dyuB1 PRO 145 HG2 -0.36 -0.00 0.11 -0.04 2.03 1.74 2dyuB1 PRO 145 HG3 -0.20 0.03 0.11 -0.04 2.03 1.94 2dyuB1 PRO 145 HD2 -1.35 0.04 0.22 -0.04 3.68 2.54 2dyuB1 PRO 145 HD3 -0.37 0.23 0.23 -0.04 3.65 3.69 2dyuB1 GLY 146 H -0.05 0.36 0.27 -0.55 8.43 8.47 2dyuB1 GLY 146 HA2 -0.06 -0.06 0.33 -0.51 4.01 3.71 2dyuB1 GLY 146 HA3 -0.19 0.21 0.15 -0.51 4.01 3.66 2dyuB1 ASP 147 H -0.23 0.06 0.19 -0.55 8.40 7.87 2dyuB1 ASP 147 HA -0.03 0.24 0.93 -0.75 4.63 5.01 2dyuB1 ASP 147 HB2 0.00 -0.00 0.18 -0.04 2.71 2.85 2dyuB1 ASP 147 HB3 0.08 0.12 -0.04 -0.04 2.70 2.81 2dyuB1 LEU 148 H -0.15 0.08 0.07 -0.55 8.37 7.82 2dyuB1 LEU 148 HA -0.05 0.24 0.90 -0.75 4.35 4.69 2dyuB1 LEU 148 HB2 -0.11 -0.09 0.16 -0.04 1.64 1.56 2dyuB1 LEU 148 HB3 -0.03 0.09 0.23 -0.04 1.64 1.88 2dyuB1 LEU 148 HG -0.21 -0.16 -0.08 -0.04 1.64 1.14 2dyuB1 LEU 148 HD13 -0.13 -0.00 -0.08 -0.04 0.93 0.68 2dyuB1 LEU 148 HD23 -0.08 0.05 -0.05 -0.04 0.89 0.77 2dyuB1 GLY 149 H -0.02 0.04 -0.22 -0.55 8.43 7.68 2dyuB1 GLY 149 HA2 0.05 0.02 0.25 -0.51 4.01 3.82 2dyuB1 GLY 149 HA3 0.05 0.09 0.40 -0.51 4.01 4.04 2dyuB1 MET 150 H 0.11 0.17 0.06 -0.55 8.47 8.25 2dyuB1 MET 150 HA 0.23 0.16 0.86 -0.75 4.52 5.02 2dyuB1 MET 150 HB2 0.17 -0.08 -0.01 -0.04 2.15 2.19 2dyuB1 MET 150 HB3 0.11 -0.02 0.12 -0.04 2.03 2.20 2dyuB1 MET 150 HG2 0.11 0.02 -0.02 -0.04 2.63 2.70 2dyuB1 MET 150 HG3 0.08 0.05 -0.15 -0.04 2.56 2.50 2dyuB1 MET 150 HE3 -0.05 -0.03 -0.03 -0.04 2.10 1.95 2dyuB1 PRO 151 HA 0.05 0.12 0.58 -0.51 4.44 4.68 2dyuB1 PRO 151 HB2 0.05 0.02 0.01 -0.04 2.28 2.32 2dyuB1 PRO 151 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 2dyuB1 PRO 151 HG2 0.10 -0.12 -0.07 -0.04 2.03 1.90 2dyuB1 PRO 151 HG3 0.11 0.21 0.05 -0.04 2.03 2.36 2dyuB1 PRO 151 HD2 0.25 0.00 0.16 -0.04 3.68 4.05 2dyuB1 PRO 151 HD3 0.23 0.30 -0.25 -0.04 3.65 3.88 2dyuB1 VAL 152 H 0.03 0.23 0.26 -0.55 8.24 8.20 2dyuB1 VAL 152 HA 0.02 0.32 0.91 -0.75 4.13 4.63 2dyuB1 VAL 152 HB 0.01 0.03 0.03 -0.04 2.12 2.15 2dyuB1 VAL 152 HG13 0.01 -0.00 -0.31 -0.04 0.97 0.62 2dyuB1 VAL 152 HG23 0.04 0.01 -0.22 -0.04 0.95 0.74 2dyuB1 CYS 153 H -0.00 0.55 0.27 -0.55 8.50 8.77 2dyuB1 CYS 153 HA 0.00 0.17 0.86 -0.75 4.58 4.86 2dyuB1 CYS 153 HB2 0.02 0.01 0.08 -0.04 2.97 3.04 2dyuB1 CYS 153 HB3 0.02 0.06 -0.19 -0.04 2.97 2.82 2dyuB1 GLU 154 H 0.00 0.13 0.17 -0.55 8.60 8.35 2dyuB1 GLU 154 HA -0.05 0.20 0.74 -0.75 4.29 4.43 2dyuB1 GLU 154 HB2 0.02 -0.06 0.14 -0.04 2.09 2.14 2dyuB1 GLU 154 HB3 -0.02 0.08 0.07 -0.04 1.99 2.08 2dyuB1 GLU 154 HG2 -0.01 -0.06 0.09 -0.04 2.34 2.33 2dyuB1 GLU 154 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.33 2dyuB1 GLY 155 H -0.17 0.71 0.14 -0.55 8.43 8.56 2dyuB1 GLY 155 HA2 -0.65 0.17 0.82 -0.51 4.01 3.84 2dyuB1 GLY 155 HA3 -0.53 -0.03 0.25 -0.51 4.01 3.20 2dyuB1 PRO 156 HA -0.26 0.08 0.47 -0.51 4.44 4.23 2dyuB1 PRO 156 HB2 -0.59 0.05 0.01 -0.04 2.28 1.71 2dyuB1 PRO 156 HB3 -0.27 0.11 0.12 -0.04 2.02 1.94 2dyuB1 PRO 156 HG2 -2.06 -0.01 -0.05 -0.04 2.03 -0.13 2dyuB1 PRO 156 HG3 -0.76 0.13 -0.09 -0.04 2.03 1.27 2dyuB1 PRO 156 HD2 -0.90 0.05 0.12 -0.04 3.68 2.90 2dyuB1 PRO 156 HD3 -1.96 0.17 0.16 -0.04 3.65 1.98 2dyuB1 GLY 157 H -0.13 0.18 0.17 -0.55 8.43 8.10 2dyuB1 GLY 157 HA2 -0.01 0.09 0.32 -0.51 4.01 3.90 2dyuB1 GLY 157 HA3 0.04 0.07 0.15 -0.51 4.01 3.76 2dyuB1 GLY 158 H -0.08 0.15 -0.20 -0.55 8.43 7.75 2dyuB1 GLY 158 HA2 -0.04 0.03 0.25 -0.51 4.01 3.75 2dyuB1 GLY 158 HA3 -0.01 0.03 0.47 -0.51 4.01 3.99 2dyuB1 SER 159 H -0.15 0.44 -0.48 -0.55 8.46 7.72 2dyuB1 SER 159 HA -0.00 0.05 0.47 -0.75 4.49 4.26 2dyuB1 SER 159 HB2 -0.02 -0.06 -0.09 -0.04 3.95 3.75 2dyuB1 SER 159 HB3 0.02 0.05 -0.05 -0.04 3.93 3.91 2dyuB1 LYS 160 H -0.01 0.12 0.17 -0.55 8.42 8.15 2dyuB1 LYS 160 HA -0.05 0.27 0.75 -0.75 4.32 4.55 2dyuB1 LYS 160 HB2 -0.01 0.02 0.14 -0.04 1.87 1.97 2dyuB1 LYS 160 HB3 -0.01 0.03 -0.20 -0.04 1.79 1.57 2dyuB1 LYS 160 HG2 -0.03 -0.02 -0.21 -0.04 1.46 1.16 2dyuB1 LYS 160 HG3 -0.03 0.11 -0.06 -0.04 1.46 1.44 2dyuB1 LYS 160 HD2 -0.04 0.03 0.04 -0.04 1.69 1.69 2dyuB1 LYS 160 HD3 -0.03 -0.04 -0.09 -0.04 1.68 1.48 2dyuB1 LYS 160 HE2 -0.02 0.04 -0.09 -0.04 2.99 2.88 2dyuB1 LYS 160 HE3 -0.02 0.03 -0.22 -0.04 2.99 2.74 2dyuB1 LEU 161 H -0.05 0.71 0.17 -0.55 8.37 8.66 2dyuB1 LEU 161 HA -0.00 0.27 0.71 -0.75 4.35 4.58 2dyuB1 LEU 161 HB2 -0.05 -0.03 -0.10 -0.04 1.64 1.42 2dyuB1 LEU 161 HB3 -0.05 0.01 -0.05 -0.04 1.64 1.50 2dyuB1 LEU 161 HG -0.18 -0.03 -0.22 -0.04 1.64 1.16 2dyuB1 LEU 161 HD13 -0.23 0.00 -0.14 -0.04 0.93 0.52 2dyuB1 LEU 161 HD23 -0.09 0.00 -0.15 -0.04 0.89 0.61 2dyuB1 ALA 162 H 0.02 0.47 0.39 -0.55 8.40 8.74 2dyuB1 ALA 162 HA -0.01 0.19 0.56 -0.75 4.34 4.32 2dyuB1 ALA 162 HB3 0.13 0.02 -0.00 -0.04 1.41 1.52 2dyuB1 VAL 163 H -0.18 0.30 0.13 -0.55 8.24 7.94 2dyuB1 VAL 163 HA -0.32 0.32 1.08 -0.75 4.13 4.46 2dyuB1 VAL 163 HB -0.12 -0.00 -0.20 -0.04 2.12 1.76 2dyuB1 VAL 163 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.67 2dyuB1 VAL 163 HG23 -0.13 -0.02 -0.17 -0.04 0.95 0.59 2dyuB1 CYS 164 H -0.42 0.74 0.37 -0.55 8.50 8.64 2dyuB1 CYS 164 HA -0.51 0.16 0.58 -0.75 4.58 4.04 2dyuB1 CYS 164 HB2 0.02 -0.14 -0.03 -0.04 2.97 2.78 2dyuB1 CYS 164 HB3 -0.20 0.12 -0.16 -0.04 2.97 2.70 2dyuB1 ILE 165 H 0.18 0.14 0.08 -0.55 8.25 8.10 2dyuB1 ILE 165 HA 0.01 0.29 1.15 -0.75 4.18 4.87 2dyuB1 ILE 165 HB 0.13 -0.08 0.09 -0.04 1.89 1.99 2dyuB1 ILE 165 HG12 0.01 0.06 -0.19 -0.04 1.49 1.33 2dyuB1 ILE 165 HG13 0.20 -0.07 -0.55 -0.04 1.21 0.74 2dyuB1 ILE 165 HG23 -0.11 0.00 -0.11 -0.04 0.93 0.67 2dyuB1 ILE 165 HD13 0.04 -0.01 -0.22 -0.04 0.88 0.65 2dyuB1 CYS 166 H 0.05 0.60 0.15 -0.55 8.50 8.75 2dyuB1 CYS 166 HA 0.13 0.02 0.30 -0.75 4.58 4.27 2dyuB1 CYS 166 HB2 -0.10 0.04 -0.03 -0.04 2.97 2.84 2dyuB1 CYS 166 HB3 -0.05 -0.10 0.12 -0.04 2.97 2.90 2dyuB1 HIS 167 H 0.12 0.13 0.20 -0.55 8.41 8.32 2dyuB1 HIS 167 HA 0.36 0.06 0.37 -0.75 4.63 4.67 2dyuB1 HIS 167 HB2 1.32 0.01 0.13 -0.04 3.26 4.68 2dyuB1 HIS 167 HB3 0.61 -0.03 0.16 -0.04 3.20 3.90 2dyuB1 HIS 167 HD2 0.18 -0.01 0.01 -0.04 6.97 7.11 2dyuB1 HIS 167 HE1 0.02 0.00 -0.08 -0.04 7.75 7.65 2dyuB1 ASP 168 H 0.33 0.49 -0.22 -0.55 8.40 8.46 2dyuB1 ASP 168 HA 0.40 0.07 0.38 -0.75 4.63 4.73 2dyuB1 ASP 168 HB2 0.20 -0.09 -0.08 -0.04 2.71 2.69 2dyuB1 ASP 168 HB3 0.27 0.08 -0.02 -0.04 2.70 2.98 2dyuB1 GLY 169 H 0.15 0.45 -0.52 -0.55 8.43 7.97 2dyuB1 GLY 169 HA2 0.12 0.07 0.18 -0.51 4.01 3.87 2dyuB1 GLY 169 HA3 0.03 0.03 0.10 -0.51 4.01 3.67 2dyuB1 MET 170 H 0.06 0.50 -0.54 -0.55 8.47 7.94 2dyuB1 MET 170 HA 0.02 0.09 0.54 -0.75 4.52 4.41 2dyuB1 MET 170 HB2 -0.24 0.14 0.02 -0.04 2.15 2.02 2dyuB1 MET 170 HB3 -0.07 -0.05 0.09 -0.04 2.03 1.96 2dyuB1 MET 170 HG2 0.09 -0.04 -0.03 -0.04 2.63 2.61 2dyuB1 MET 170 HG3 0.02 -0.04 -0.01 -0.04 2.56 2.48 2dyuB1 MET 170 HE3 0.03 0.02 0.04 -0.04 2.10 2.16 2dyuB1 ILE 171 H 0.04 0.49 -0.39 -0.55 8.25 7.84 2dyuB1 ILE 171 HA -0.06 0.19 0.81 -0.75 4.18 4.37 2dyuB1 ILE 171 HB -0.03 0.07 0.22 -0.04 1.89 2.11 2dyuB1 ILE 171 HG12 -0.06 0.04 -0.07 -0.04 1.49 1.36 2dyuB1 ILE 171 HG13 -0.49 -0.04 0.00 -0.04 1.21 0.64 2dyuB1 ILE 171 HG23 -0.23 -0.06 -0.06 -0.04 0.93 0.54 2dyuB1 ILE 171 HD13 -0.20 0.02 -0.09 -0.04 0.88 0.57 2dyuB1 PRO 172 HA 0.05 0.11 0.29 -0.51 4.44 4.37 2dyuB1 PRO 172 HB2 -0.00 0.05 -0.06 -0.04 2.28 2.23 2dyuB1 PRO 172 HB3 0.10 0.07 0.01 -0.04 2.02 2.17 2dyuB1 PRO 172 HG2 0.00 -0.03 0.05 -0.04 2.03 2.01 2dyuB1 PRO 172 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 2dyuB1 PRO 172 HD2 -0.02 0.07 0.26 -0.04 3.68 3.95 2dyuB1 PRO 172 HD3 0.02 0.31 0.09 -0.04 3.65 4.03 2dyuB1 GLU 173 H 0.00 0.13 -0.26 -0.55 8.60 7.93 2dyuB1 GLU 173 HA 0.01 0.10 0.36 -0.75 4.29 4.01 2dyuB1 GLU 173 HB2 0.03 -0.01 -0.01 -0.04 2.09 2.05 2dyuB1 GLU 173 HB3 0.06 0.06 -0.04 -0.04 1.99 2.02 2dyuB1 GLU 173 HG2 0.15 0.03 -0.02 -0.04 2.34 2.47 2dyuB1 GLU 173 HG3 0.10 0.03 -0.01 -0.04 2.34 2.42 2dyuB1 LEU 174 H 0.05 0.32 -0.37 -0.55 8.37 7.83 2dyuB1 LEU 174 HA 0.11 0.08 0.49 -0.75 4.35 4.28 2dyuB1 LEU 174 HB2 0.15 0.15 0.12 -0.04 1.64 2.02 2dyuB1 LEU 174 HB3 0.23 0.02 -0.13 -0.04 1.64 1.72 2dyuB1 LEU 174 HG 0.27 0.02 -0.01 -0.04 1.64 1.87 2dyuB1 LEU 174 HD13 0.34 0.00 -0.06 -0.04 0.93 1.17 2dyuB1 LEU 174 HD23 0.42 -0.03 0.03 -0.04 0.89 1.27 2dyuB1 ALA 175 H -0.03 0.24 -0.15 -0.55 8.40 7.92 2dyuB1 ALA 175 HA -0.96 0.04 0.44 -0.75 4.34 3.11 2dyuB1 ALA 175 HB3 -0.21 0.06 0.02 -0.04 1.41 1.24 2dyuB1 ARG 176 H -0.07 0.48 -0.17 -0.55 8.46 8.14 2dyuB1 ARG 176 HA -0.06 0.09 0.36 -0.75 4.34 3.98 2dyuB1 ARG 176 HB2 -0.05 0.01 0.04 -0.04 1.90 1.85 2dyuB1 ARG 176 HB3 -0.04 0.07 0.10 -0.04 1.80 1.88 2dyuB1 ARG 176 HG2 -0.08 -0.05 -0.05 -0.04 1.67 1.46 2dyuB1 ARG 176 HG3 -0.05 0.00 -0.15 -0.04 1.67 1.43 2dyuB1 ARG 176 HD2 -0.02 0.05 -0.00 -0.04 3.22 3.21 2dyuB1 ARG 176 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.16 2dyuB1 GLU 177 H -0.01 0.41 -0.26 -0.55 8.60 8.18 2dyuB1 GLU 177 HA 0.05 0.02 0.34 -0.75 4.29 3.94 2dyuB1 GLU 177 HB2 0.03 0.00 0.11 -0.04 2.09 2.20 2dyuB1 GLU 177 HB3 0.06 0.05 0.16 -0.04 1.99 2.22 2dyuB1 GLU 177 HG2 0.08 -0.10 0.00 -0.04 2.34 2.28 2dyuB1 GLU 177 HG3 0.08 0.11 -0.20 -0.04 2.34 2.29 2dyuB1 ALA 178 H -0.04 0.44 -0.25 -0.55 8.40 8.01 2dyuB1 ALA 178 HA 0.04 0.08 0.33 -0.75 4.34 4.04 2dyuB1 ALA 178 HB3 -0.04 0.01 -0.00 -0.04 1.41 1.34 2dyuB1 ALA 179 H -0.09 0.53 -0.16 -0.55 8.40 8.13 2dyuB1 ALA 179 HA -0.02 0.19 0.35 -0.75 4.34 4.10 2dyuB1 ALA 179 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 2dyuB1 TYR 180 H 0.13 0.65 -0.17 -0.55 8.29 8.35 2dyuB1 TYR 180 HA -0.01 0.01 0.36 -0.75 4.56 4.16 2dyuB1 TYR 180 HB2 -0.02 0.05 0.08 -0.04 3.06 3.13 2dyuB1 TYR 180 HB3 -0.01 0.11 0.08 -0.04 2.98 3.12 2dyuB1 TYR 180 HD2 -0.00 0.03 -0.03 -0.04 7.15 7.10 2dyuB1 TYR 180 HE2 0.00 -0.02 -0.00 -0.04 6.85 6.79 2dyuB1 LYS 181 H 0.07 0.39 -0.48 -0.55 8.42 7.85 2dyuB1 LYS 181 HA -0.08 0.08 0.74 -0.75 4.32 4.31 2dyuB1 LYS 181 HB2 0.04 0.15 0.12 -0.04 1.87 2.15 2dyuB1 LYS 181 HB3 0.01 -0.11 0.17 -0.04 1.79 1.82 2dyuB1 LYS 181 HG2 0.05 -0.08 0.04 -0.04 1.46 1.43 2dyuB1 LYS 181 HG3 0.14 -0.01 -0.06 -0.04 1.46 1.49 2dyuB1 LYS 181 HD2 0.09 -0.01 -0.01 -0.04 1.69 1.72 2dyuB1 LYS 181 HD3 0.06 0.04 0.06 -0.04 1.68 1.80 2dyuB1 LYS 181 HE2 0.05 -0.04 0.03 -0.04 2.99 2.99 2dyuB1 LYS 181 HE3 0.08 -0.07 0.00 -0.04 2.99 2.96 2dyuB1 GLY 182 H -0.03 0.57 -0.35 -0.55 8.43 8.07 2dyuB1 GLY 182 HA2 -0.05 0.02 0.24 -0.51 4.01 3.71 2dyuB1 GLY 182 HA3 -0.04 0.07 0.66 -0.51 4.01 4.20 2dyuB1 CYS 183 H 0.00 0.46 -0.12 -0.55 8.50 8.29 2dyuB1 CYS 183 HA 0.02 0.04 0.22 -0.75 4.58 4.11 2dyuB1 CYS 183 HB2 0.05 0.03 -0.21 -0.04 2.97 2.80 2dyuB1 CYS 183 HB3 0.01 -0.08 -0.59 -0.04 2.97 2.27 2dyuB1 ASN 184 H 0.03 0.28 0.39 -0.55 8.53 8.69 2dyuB1 ASN 184 HA 0.04 0.28 0.80 -0.75 4.76 5.12 2dyuB1 ASN 184 HB2 0.06 -0.13 0.28 -0.04 2.88 3.05 2dyuB1 ASN 184 HB3 -0.01 0.18 0.08 -0.04 2.79 3.00 2dyuB1 ASN 184 HD21 -0.00 0.22 0.08 -0.04 7.03 7.29 2dyuB1 ASN 184 HD22 -0.02 0.04 0.03 -0.04 7.74 7.75 2dyuB1 VAL 185 H 0.08 0.37 0.15 -0.55 8.24 8.30 2dyuB1 VAL 185 HA 0.19 0.19 0.62 -0.75 4.13 4.38 2dyuB1 VAL 185 HB 0.07 -0.04 0.03 -0.04 2.12 2.15 2dyuB1 VAL 185 HG13 0.08 -0.01 -0.24 -0.04 0.97 0.76 2dyuB1 VAL 185 HG23 0.14 -0.02 -0.18 -0.04 0.95 0.86 2dyuB1 TYR 186 H 0.21 0.74 0.10 -0.55 8.29 8.78 2dyuB1 TYR 186 HA -0.02 0.12 0.72 -0.75 4.56 4.63 2dyuB1 TYR 186 HB2 0.01 0.06 -0.11 -0.04 3.06 2.97 2dyuB1 TYR 186 HB3 -0.00 -0.01 0.06 -0.04 2.98 2.99 2dyuB1 TYR 186 HD2 -0.04 -0.01 -0.18 -0.04 7.15 6.89 2dyuB1 TYR 186 HE2 -0.05 0.01 -0.23 -0.04 6.85 6.54 2dyuB1 ILE 187 H -0.22 0.78 0.39 -0.55 8.25 8.66 2dyuB1 ILE 187 HA -0.13 0.34 0.85 -0.75 4.18 4.48 2dyuB1 ILE 187 HB -0.15 -0.02 0.14 -0.04 1.89 1.81 2dyuB1 ILE 187 HG12 -0.05 -0.02 -0.17 -0.04 1.49 1.21 2dyuB1 ILE 187 HG13 -0.05 0.04 -0.16 -0.04 1.21 1.00 2dyuB1 ILE 187 HG23 -0.10 -0.02 -0.17 -0.04 0.93 0.60 2dyuB1 ILE 187 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.61 2dyuB1 ARG 188 H -0.14 0.60 0.39 -0.55 8.46 8.75 2dyuB1 ARG 188 HA -0.19 0.23 0.90 -0.75 4.34 4.52 2dyuB1 ARG 188 HB2 -0.24 0.07 -0.17 -0.04 1.90 1.52 2dyuB1 ARG 188 HB3 -0.17 -0.04 0.08 -0.04 1.80 1.63 2dyuB1 ARG 188 HG2 0.11 -0.09 -0.34 -0.04 1.67 1.30 2dyuB1 ARG 188 HG3 -0.03 -0.05 -0.20 -0.04 1.67 1.34 2dyuB1 ARG 188 HD2 -0.27 0.08 -0.15 -0.04 3.22 2.84 2dyuB1 ARG 188 HD3 -0.51 -0.04 -0.16 -0.04 3.22 2.47 2dyuB1 ILE 189 H -0.05 0.52 0.30 -0.55 8.25 8.47 2dyuB1 ILE 189 HA 0.05 0.28 1.11 -0.75 4.18 4.87 2dyuB1 ILE 189 HB -0.04 -0.11 0.08 -0.04 1.89 1.79 2dyuB1 ILE 189 HG12 -0.05 0.12 0.07 -0.04 1.49 1.59 2dyuB1 ILE 189 HG13 -0.08 -0.18 0.02 -0.04 1.21 0.93 2dyuB1 ILE 189 HG23 -0.06 0.03 -0.19 -0.04 0.93 0.67 2dyuB1 ILE 189 HD13 -0.06 0.02 -0.21 -0.04 0.88 0.59 2dyuB1 SER 190 H 0.07 0.73 0.45 -0.55 8.46 9.17 2dyuB1 SER 190 HA -0.05 0.09 1.00 -0.75 4.49 4.79 2dyuB1 SER 190 HB2 0.08 0.13 0.03 -0.04 3.95 4.15 2dyuB1 SER 190 HB3 0.01 -0.17 0.02 -0.04 3.93 3.75 2dyuB1 GLY 191 H -0.26 0.10 0.11 -0.55 8.43 7.83 2dyuB1 GLY 191 HA2 -0.08 0.11 0.80 -0.51 4.01 4.33 2dyuB1 GLY 191 HA3 -0.14 0.12 0.21 -0.51 4.01 3.68 2dyuB1 TYR 192 H -0.14 -0.04 -0.04 -0.55 8.29 7.52 2dyuB1 TYR 192 HA -0.12 0.08 0.13 -0.75 4.56 3.90 2dyuB1 TYR 192 HB2 -0.01 0.02 0.21 -0.04 3.06 3.24 2dyuB1 TYR 192 HB3 -0.06 0.09 0.27 -0.04 2.98 3.24 2dyuB1 TYR 192 HD2 -0.50 -0.03 -0.01 -0.04 7.15 6.56 2dyuB1 TYR 192 HE2 -0.39 -0.03 -0.05 -0.04 6.85 6.35 2dyuB1 SER 193 H -0.16 0.26 -0.05 -0.55 8.46 7.96 2dyuB1 SER 193 HA -0.05 0.24 0.75 -0.75 4.49 4.68 2dyuB1 SER 193 HB2 -1.10 0.05 0.01 -0.04 3.95 2.86 2dyuB1 SER 193 HB3 -0.66 -0.16 -0.06 -0.04 3.93 3.01 2dyuB1 THR 194 H -0.05 0.18 -0.28 -0.55 8.28 7.58 2dyuB1 THR 194 HA 0.02 0.19 0.83 -0.75 4.39 4.67 2dyuB1 THR 194 HB 0.06 0.12 -0.02 -0.04 4.32 4.44 2dyuB1 THR 194 HG23 -0.46 -0.00 -0.15 -0.04 1.22 0.57 2dyuB1 GLN 195 H 0.08 0.20 0.10 -0.55 8.47 8.30 2dyuB1 GLN 195 HA 0.07 0.06 0.38 -0.75 4.36 4.10 2dyuB1 GLN 195 HB2 0.06 0.20 0.16 -0.04 2.15 2.54 2dyuB1 GLN 195 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 2dyuB1 GLN 195 HG2 0.03 -0.15 -0.51 -0.04 2.40 1.72 2dyuB1 GLN 195 HG3 0.03 0.06 -0.11 -0.04 2.39 2.33 2dyuB1 GLN 195 HE21 0.05 0.02 -0.01 -0.04 6.97 6.99 2dyuB1 GLN 195 HE22 0.05 0.02 -0.03 -0.04 7.69 7.69 2dyuB1 VAL 196 H 0.10 0.32 -1.21 -0.55 8.24 6.90 2dyuB1 VAL 196 HA 0.11 0.17 0.39 -0.75 4.13 4.04 2dyuB1 VAL 196 HB 0.19 -0.06 0.13 -0.04 2.12 2.34 2dyuB1 VAL 196 HG13 0.10 0.04 0.01 -0.04 0.97 1.07 2dyuB1 VAL 196 HG23 0.25 0.02 -0.11 -0.04 0.95 1.08 2dyuB1 ASN 197 H 0.10 0.08 -0.25 -0.55 8.53 7.91 2dyuB1 ASN 197 HA 0.10 0.27 0.32 -0.75 4.76 4.71 2dyuB1 ASN 197 HB2 0.06 -0.11 0.16 -0.04 2.88 2.95 2dyuB1 ASN 197 HB3 0.09 -0.03 0.06 -0.04 2.79 2.87 2dyuB1 ASN 197 HD21 0.11 0.07 -0.07 -0.04 7.03 7.10 2dyuB1 ASN 197 HD22 0.10 -0.04 -0.12 -0.04 7.74 7.64 2dyuB1 ASP 198 H 0.11 0.11 -0.14 -0.55 8.40 7.94 2dyuB1 ASP 198 HA 0.13 0.11 0.34 -0.75 4.63 4.46 2dyuB1 ASP 198 HB2 0.09 -0.01 -0.01 -0.04 2.71 2.74 2dyuB1 ASP 198 HB3 0.08 0.07 -0.03 -0.04 2.70 2.77 2dyuB1 GLN 199 H 0.15 0.11 -0.47 -0.55 8.47 7.71 2dyuB1 GLN 199 HA 0.10 0.08 0.29 -0.75 4.36 4.08 2dyuB1 GLN 199 HB2 0.15 0.10 -0.01 -0.04 2.15 2.36 2dyuB1 GLN 199 HB3 0.11 0.05 -0.02 -0.04 2.02 2.12 2dyuB1 GLN 199 HG2 0.07 0.06 -0.01 -0.04 2.40 2.48 2dyuB1 GLN 199 HG3 0.07 0.02 -0.05 -0.04 2.39 2.40 2dyuB1 GLN 199 HE21 0.06 0.01 -0.04 -0.04 6.97 6.96 2dyuB1 GLN 199 HE22 0.05 0.06 -0.05 -0.04 7.69 7.71 2dyuB1 TRP 200 H 0.36 0.28 -0.34 -0.55 7.97 7.72 2dyuB1 TRP 200 HA 0.07 0.05 0.45 -0.75 4.62 4.44 2dyuB1 TRP 200 HB2 0.09 0.04 0.07 -0.04 3.23 3.39 2dyuB1 TRP 200 HB3 0.07 0.18 0.12 -0.04 3.23 3.56 2dyuB1 TRP 200 HD1 0.07 -0.01 -0.13 -0.04 7.22 7.12 2dyuB1 TRP 200 HE1 0.01 -0.08 -0.19 -0.04 10.20 9.90 2dyuB1 TRP 200 HE3 0.05 0.06 -0.23 -0.04 7.59 7.43 2dyuB1 TRP 200 HZ2 -0.00 0.00 -0.45 -0.04 7.44 6.95 2dyuB1 TRP 200 HZ3 0.03 0.03 -0.24 -0.04 7.13 6.90 2dyuB1 TRP 200 HH2 0.01 0.08 -0.56 -0.04 7.19 6.68 2dyuB1 ILE 201 H 0.36 0.51 -0.07 -0.55 8.25 8.51 2dyuB1 ILE 201 HA 0.08 0.03 0.34 -0.75 4.18 3.87 2dyuB1 ILE 201 HB 0.14 0.10 0.12 -0.04 1.89 2.21 2dyuB1 ILE 201 HG12 0.36 -0.02 -0.02 -0.04 1.49 1.77 2dyuB1 ILE 201 HG13 0.37 0.16 0.03 -0.04 1.21 1.73 2dyuB1 ILE 201 HG23 0.08 -0.00 -0.11 -0.04 0.93 0.85 2dyuB1 ILE 201 HD13 0.15 -0.01 -0.06 -0.04 0.88 0.92 2dyuB1 LEU 202 H 0.09 0.46 -0.26 -0.55 8.37 8.12 2dyuB1 LEU 202 HA 0.01 0.04 0.31 -0.75 4.35 3.96 2dyuB1 LEU 202 HB2 0.05 0.02 0.06 -0.04 1.64 1.73 2dyuB1 LEU 202 HB3 0.06 0.06 0.13 -0.04 1.64 1.85 2dyuB1 LEU 202 HG 0.03 0.01 -0.30 -0.04 1.64 1.34 2dyuB1 LEU 202 HD13 0.01 -0.01 0.00 -0.04 0.93 0.90 2dyuB1 LEU 202 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.84 2dyuB1 THR 203 H 0.00 0.49 -0.22 -0.55 8.28 8.00 2dyuB1 THR 203 HA -0.00 -0.01 0.43 -0.75 4.39 4.06 2dyuB1 THR 203 HB 0.00 0.16 0.02 -0.04 4.32 4.46 2dyuB1 THR 203 HG23 0.04 -0.01 0.02 -0.04 1.22 1.22 2dyuB1 ASN 204 H -0.20 0.50 -0.27 -0.55 8.53 8.01 2dyuB1 ASN 204 HA -0.15 0.04 0.44 -0.75 4.76 4.33 2dyuB1 ASN 204 HB2 -0.28 0.11 0.02 -0.04 2.88 2.69 2dyuB1 ASN 204 HB3 -0.26 -0.05 -0.11 -0.04 2.79 2.34 2dyuB1 ASN 204 HD21 -3.22 -0.12 -0.21 -0.04 7.03 3.43 2dyuB1 ASN 204 HD22 -1.11 -0.03 -0.18 -0.04 7.74 6.39 2dyuB1 ARG 205 H -0.06 0.39 -0.32 -0.55 8.46 7.92 2dyuB1 ARG 205 HA -0.01 0.04 0.52 -0.75 4.34 4.13 2dyuB1 ARG 205 HB2 -0.03 0.13 0.18 -0.04 1.90 2.15 2dyuB1 ARG 205 HB3 -0.03 0.03 0.06 -0.04 1.80 1.82 2dyuB1 ARG 205 HG2 -0.03 -0.02 -0.05 -0.04 1.67 1.54 2dyuB1 ARG 205 HG3 -0.03 0.11 0.02 -0.04 1.67 1.74 2dyuB1 ARG 205 HD2 -0.01 -0.11 0.00 -0.04 3.22 3.06 2dyuB1 ARG 205 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.10 2dyuB1 SER 206 H -0.03 0.52 0.03 -0.55 8.46 8.44 2dyuB1 SER 206 HA -0.10 0.03 0.42 -0.75 4.49 4.09 2dyuB1 SER 206 HB2 -0.37 -0.04 0.03 -0.04 3.95 3.53 2dyuB1 SER 206 HB3 -0.07 0.02 0.08 -0.04 3.93 3.91 2dyuB1 ASN 207 H -0.01 0.70 -0.17 -0.55 8.53 8.51 2dyuB1 ASN 207 HA 0.06 -0.03 0.30 -0.75 4.76 4.33 2dyuB1 ASN 207 HB2 0.06 0.10 0.04 -0.04 2.88 3.03 2dyuB1 ASN 207 HB3 0.05 -0.04 -0.12 -0.04 2.79 2.63 2dyuB1 ASN 207 HD21 0.12 0.22 -0.04 -0.04 7.03 7.29 2dyuB1 ASN 207 HD22 0.17 -0.09 -0.13 -0.04 7.74 7.65 2dyuB1 ALA 208 H 0.04 0.26 -0.54 -0.55 8.40 7.61 2dyuB1 ALA 208 HA 0.06 0.11 0.38 -0.75 4.34 4.14 2dyuB1 ALA 208 HB3 0.07 0.03 0.05 -0.04 1.41 1.51 2dyuB1 TRP 209 H 0.21 0.54 -0.01 -0.55 7.97 8.16 2dyuB1 TRP 209 HA 0.05 0.19 0.25 -0.75 4.62 4.36 2dyuB1 TRP 209 HB2 -0.04 0.00 -0.28 -0.04 3.23 2.88 2dyuB1 TRP 209 HB3 -0.14 0.02 0.08 -0.04 3.23 3.15 2dyuB1 TRP 209 HD1 -0.12 -0.04 -0.08 -0.04 7.22 6.94 2dyuB1 TRP 209 HE1 0.07 -0.05 -0.06 -0.04 10.20 10.12 2dyuB1 TRP 209 HE3 0.11 0.04 0.14 -0.04 7.59 7.84 2dyuB1 TRP 209 HZ2 0.04 -0.03 0.00 -0.04 7.44 7.41 2dyuB1 TRP 209 HZ3 0.19 -0.06 0.08 -0.04 7.13 7.30 2dyuB1 TRP 209 HH2 0.02 -0.09 0.06 -0.04 7.19 7.13 2dyuB1 HIS 210 H -0.03 0.70 -0.15 -0.55 8.41 8.38 2dyuB1 HIS 210 HA -0.44 -0.05 0.27 -0.75 4.63 3.65 2dyuB1 HIS 210 HB2 -0.05 0.13 0.01 -0.04 3.26 3.32 2dyuB1 HIS 210 HB3 -0.09 -0.07 -0.10 -0.04 3.20 2.90 2dyuB1 HIS 210 HD2 0.02 -0.05 -0.18 -0.04 6.97 6.71 2dyuB1 HIS 210 HE1 0.13 -0.04 -0.03 -0.04 7.75 7.77 2dyuB1 ASN 211 H -0.02 0.32 -0.63 -0.55 8.53 7.65 2dyuB1 ASN 211 HA -0.07 0.09 0.81 -0.75 4.76 4.84 2dyuB1 ASN 211 HB2 -0.04 0.17 -0.04 -0.04 2.88 2.92 2dyuB1 ASN 211 HB3 -0.05 -0.00 0.03 -0.04 2.79 2.72 2dyuB1 ASN 211 HD21 -0.03 -0.16 -0.24 -0.04 7.03 6.56 2dyuB1 ASN 211 HD22 -0.04 0.52 -0.04 -0.04 7.74 8.14 2dyuB1 LEU 212 H -0.07 0.34 -0.09 -0.55 8.37 8.00 2dyuB1 LEU 212 HA 0.15 0.20 0.46 -0.75 4.35 4.41 2dyuB1 LEU 212 HB2 -0.08 0.11 0.07 -0.04 1.64 1.71 2dyuB1 LEU 212 HB3 -0.12 -0.11 0.20 -0.04 1.64 1.57 2dyuB1 LEU 212 HG -0.10 0.00 -0.07 -0.04 1.64 1.43 2dyuB1 LEU 212 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.72 2dyuB1 LEU 212 HD23 0.36 0.04 0.07 -0.04 0.89 1.32 2dyuB1 MET 213 H 0.07 0.52 0.08 -0.55 8.47 8.59 2dyuB1 MET 213 HA 0.01 0.09 0.77 -0.75 4.52 4.64 2dyuB1 MET 213 HB2 0.08 -0.10 -0.16 -0.04 2.15 1.92 2dyuB1 MET 213 HB3 0.00 0.23 -0.19 -0.04 2.03 2.03 2dyuB1 MET 213 HG2 0.01 0.02 -0.16 -0.04 2.63 2.46 2dyuB1 MET 213 HG3 0.08 0.02 -0.44 -0.04 2.56 2.18 2dyuB1 MET 213 HE3 -0.40 -0.04 -0.16 -0.04 2.10 1.46 2dyuB1 TYR 214 H 0.28 0.47 0.23 -0.55 8.29 8.73 2dyuB1 TYR 214 HA 0.11 0.18 0.58 -0.75 4.56 4.67 2dyuB1 TYR 214 HB2 0.06 0.04 0.22 -0.04 3.06 3.35 2dyuB1 TYR 214 HB3 0.03 0.02 0.01 -0.04 2.98 3.00 2dyuB1 TYR 214 HD2 0.06 0.21 0.05 -0.04 7.15 7.44 2dyuB1 TYR 214 HE2 0.12 0.09 -0.09 -0.04 6.85 6.93 2dyuB1 THR 215 H 0.13 0.37 0.29 -0.55 8.28 8.53 2dyuB1 THR 215 HA 0.12 0.26 0.76 -0.75 4.39 4.78 2dyuB1 THR 215 HB 0.00 -0.03 0.03 -0.04 4.32 4.28 2dyuB1 THR 215 HG23 0.14 0.01 -0.20 -0.04 1.22 1.13 2dyuB1 VAL 216 H -0.01 0.64 0.17 -0.55 8.24 8.49 2dyuB1 VAL 216 HA -0.02 0.26 0.94 -0.75 4.13 4.55 2dyuB1 VAL 216 HB -0.03 -0.03 -0.03 -0.04 2.12 1.99 2dyuB1 VAL 216 HG13 -0.05 -0.01 -0.21 -0.04 0.97 0.66 2dyuB1 VAL 216 HG23 -0.03 -0.01 -0.25 -0.04 0.95 0.62 2dyuB1 SER 217 H -0.01 0.50 0.28 -0.55 8.46 8.67 2dyuB1 SER 217 HA -0.02 0.25 1.11 -0.75 4.49 5.08 2dyuB1 SER 217 HB2 -0.37 -0.02 -0.01 -0.04 3.95 3.50 2dyuB1 SER 217 HB3 -0.35 -0.03 -0.07 -0.04 3.93 3.44 2dyuB1 VAL 218 H 0.22 0.59 0.36 -0.55 8.24 8.86 2dyuB1 VAL 218 HA 0.25 0.30 0.88 -0.75 4.13 4.80 2dyuB1 VAL 218 HB 0.03 -0.03 -0.19 -0.04 2.12 1.89 2dyuB1 VAL 218 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 2dyuB1 VAL 218 HG23 0.01 0.06 -0.13 -0.04 0.95 0.85 2dyuB1 ASN 219 H 0.01 0.59 0.30 -0.55 8.53 8.88 2dyuB1 ASN 219 HA -0.04 0.11 0.98 -0.75 4.76 5.06 2dyuB1 ASN 219 HB2 -0.67 -0.02 -0.09 -0.04 2.88 2.05 2dyuB1 ASN 219 HB3 -0.26 0.04 0.01 -0.04 2.79 2.53 2dyuB1 ASN 219 HD21 -0.09 -0.29 -0.18 -0.04 7.03 6.42 2dyuB1 ASN 219 HD22 -0.12 0.70 -0.19 -0.04 7.74 8.09 2dyuB1 LEU 220 H -0.02 0.27 0.18 -0.55 8.37 8.26 2dyuB1 LEU 220 HA 0.07 0.11 0.51 -0.75 4.35 4.29 2dyuB1 LEU 220 HB2 0.07 0.18 0.24 -0.04 1.64 2.09 2dyuB1 LEU 220 HB3 0.09 -0.14 0.05 -0.04 1.64 1.60 2dyuB1 LEU 220 HG 0.17 -0.16 0.04 -0.04 1.64 1.65 2dyuB1 LEU 220 HD13 0.22 0.06 -0.01 -0.04 0.93 1.17 2dyuB1 LEU 220 HD23 0.21 0.01 -0.08 -0.04 0.89 0.99 2dyuB1 ALA 221 H 0.01 0.63 0.10 -0.55 8.40 8.60 2dyuB1 ALA 221 HA -0.03 -0.07 0.26 -0.75 4.34 3.75 2dyuB1 ALA 221 HB3 -0.18 0.09 -0.13 -0.04 1.41 1.14 2dyuB1 GLY 222 H 0.14 0.31 -0.03 -0.55 8.43 8.31 2dyuB1 GLY 222 HA2 0.19 0.05 0.33 -0.51 4.01 4.06 2dyuB1 GLY 222 HA3 -0.33 0.20 0.50 -0.51 4.01 3.87 2dyuB1 TYR 223 H -0.65 -0.03 0.23 -0.55 8.29 7.29 2dyuB1 TYR 223 HA 0.14 0.49 0.92 -0.75 4.56 5.35 2dyuB1 TYR 223 HB2 0.03 -0.04 0.09 -0.04 3.06 3.11 2dyuB1 TYR 223 HB3 0.06 0.07 -0.22 -0.04 2.98 2.85 2dyuB1 TYR 223 HD2 0.02 -0.00 -0.18 -0.04 7.15 6.94 2dyuB1 TYR 223 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 2dyuB1 ASP 224 H -0.58 -0.02 0.16 -0.55 8.40 7.42 2dyuB1 ASP 224 HA 0.03 0.32 0.73 -0.75 4.63 4.96 2dyuB1 ASP 224 HB2 -0.06 0.10 0.19 -0.04 2.71 2.89 2dyuB1 ASP 224 HB3 -0.35 0.05 0.03 -0.04 2.70 2.39 2dyuB1 ASN 225 H 0.16 0.21 -0.21 -0.55 8.53 8.14 2dyuB1 ASN 225 HA 0.31 0.05 0.23 -0.75 4.76 4.60 2dyuB1 ASN 225 HB2 0.06 0.20 -0.13 -0.04 2.88 2.97 2dyuB1 ASN 225 HB3 0.08 0.05 0.19 -0.04 2.79 3.07 2dyuB1 ASN 225 HD21 0.06 0.03 0.04 -0.04 7.03 7.12 2dyuB1 ASN 225 HD22 0.06 0.07 -0.01 -0.04 7.74 7.82 2dyuB1 VAL 226 H -0.16 -0.20 -0.68 -0.55 8.24 6.64 2dyuB1 VAL 226 HA 0.07 0.29 0.99 -0.75 4.13 4.73 2dyuB1 VAL 226 HB -0.04 -0.12 0.08 -0.04 2.12 2.00 2dyuB1 VAL 226 HG13 0.05 0.00 -0.11 -0.04 0.97 0.87 2dyuB1 VAL 226 HG23 0.01 0.08 -0.11 -0.04 0.95 0.89 2dyuB1 PHE 227 H -0.21 0.04 0.08 -0.55 8.34 7.69 2dyuB1 PHE 227 HA -0.13 0.26 0.89 -0.75 4.62 4.88 2dyuB1 PHE 227 HB2 -0.18 0.05 -0.02 -0.04 3.15 2.95 2dyuB1 PHE 227 HB3 -0.37 -0.03 0.14 -0.04 3.06 2.75 2dyuB1 PHE 227 HD2 -0.91 0.03 -0.07 -0.04 7.28 6.29 2dyuB1 PHE 227 HE2 -0.44 0.07 -0.09 -0.04 7.38 6.88 2dyuB1 PHE 227 HZ -0.16 0.08 -0.02 -0.04 7.32 7.19 2dyuB1 TYR 228 H -0.50 0.26 0.08 -0.55 8.29 7.57 2dyuB1 TYR 228 HA -0.38 0.24 0.67 -0.75 4.56 4.34 2dyuB1 TYR 228 HB2 -0.41 0.08 -0.01 -0.04 3.06 2.68 2dyuB1 TYR 228 HB3 -0.45 -0.00 0.08 -0.04 2.98 2.57 2dyuB1 TYR 228 HD2 -0.20 0.07 -0.36 -0.04 7.15 6.62 2dyuB1 TYR 228 HE2 -0.09 0.18 -0.49 -0.04 6.85 6.41 2dyuB1 TYR 229 H -1.40 0.07 -0.14 -0.55 8.29 6.27 2dyuB1 TYR 229 HA -0.30 0.22 0.81 -0.75 4.56 4.53 2dyuB1 TYR 229 HB2 -1.16 -0.06 0.07 -0.04 3.06 1.87 2dyuB1 TYR 229 HB3 -0.24 0.07 0.19 -0.04 2.98 2.96 2dyuB1 TYR 229 HD2 -0.48 0.08 0.01 -0.04 7.15 6.72 2dyuB1 TYR 229 HE2 -0.08 0.02 0.05 -0.04 6.85 6.80 2dyuB1 PHE 230 H -0.19 0.65 -0.06 -0.55 8.34 8.19 2dyuB1 PHE 230 HA 0.07 0.11 0.72 -0.75 4.62 4.76 2dyuB1 PHE 230 HB2 0.00 0.19 -0.21 -0.04 3.15 3.09 2dyuB1 PHE 230 HB3 0.03 -0.15 -0.06 -0.04 3.06 2.83 2dyuB1 PHE 230 HD2 0.08 0.03 -0.02 -0.04 7.28 7.33 2dyuB1 PHE 230 HE2 0.05 -0.02 -0.02 -0.04 7.38 7.35 2dyuB1 PHE 230 HZ 0.03 0.01 -0.03 -0.04 7.32 7.29 2dyuB1 GLY 231 H -0.03 0.01 -0.26 -0.55 8.43 7.60 2dyuB1 GLY 231 HA2 -0.02 0.19 -0.12 -0.51 4.01 3.54 2dyuB1 GLY 231 HA3 -0.04 0.01 0.12 -0.51 4.01 3.59 2dyuB1 GLU 232 H -0.08 0.23 0.25 -0.55 8.60 8.46 2dyuB1 GLU 232 HA 0.00 0.21 0.53 -0.75 4.29 4.28 2dyuB1 GLU 232 HB2 -0.62 -0.12 -0.06 -0.04 2.09 1.25 2dyuB1 GLU 232 HB3 -0.11 -0.01 -0.13 -0.04 1.99 1.70 2dyuB1 GLU 232 HG2 -0.13 0.22 -0.29 -0.04 2.34 2.10 2dyuB1 GLU 232 HG3 -0.35 -0.06 -0.09 -0.04 2.34 1.80 2dyuB1 GLY 233 H 0.12 0.30 0.11 -0.55 8.43 8.42 2dyuB1 GLY 233 HA2 0.18 0.32 0.73 -0.51 4.01 4.73 2dyuB1 GLY 233 HA3 0.07 0.02 0.39 -0.51 4.01 3.98 2dyuB1 GLN 234 H 0.14 0.58 0.25 -0.55 8.47 8.89 2dyuB1 GLN 234 HA 0.06 0.34 1.01 -0.75 4.36 5.02 2dyuB1 GLN 234 HB2 0.25 -0.05 -0.21 -0.04 2.15 2.09 2dyuB1 GLN 234 HB3 -0.07 -0.06 0.00 -0.04 2.02 1.85 2dyuB1 GLN 234 HG2 -0.02 0.02 -0.29 -0.04 2.40 2.08 2dyuB1 GLN 234 HG3 0.05 0.05 0.04 -0.04 2.39 2.48 2dyuB1 GLN 234 HE21 -0.03 0.20 0.02 -0.04 6.97 7.12 2dyuB1 GLN 234 HE22 -0.01 -0.01 -0.10 -0.04 7.69 7.53 2dyuB1 ILE 235 H 0.01 0.61 0.31 -0.55 8.25 8.63 2dyuB1 ILE 235 HA 0.00 0.38 1.11 -0.75 4.18 4.92 2dyuB1 ILE 235 HB -0.01 -0.12 0.13 -0.04 1.89 1.85 2dyuB1 ILE 235 HG12 -0.05 0.04 -0.09 -0.04 1.49 1.35 2dyuB1 ILE 235 HG13 -0.02 -0.12 -0.39 -0.04 1.21 0.64 2dyuB1 ILE 235 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 2dyuB1 ILE 235 HD13 -0.08 0.03 -0.32 -0.04 0.88 0.47 2dyuB1 CYS 236 H 0.05 0.70 0.32 -0.55 8.50 9.03 2dyuB1 CYS 236 HA 0.02 0.09 1.16 -0.75 4.58 5.09 2dyuB1 CYS 236 HB2 0.02 -0.02 0.07 -0.04 2.97 3.00 2dyuB1 CYS 236 HB3 0.00 0.07 -0.12 -0.04 2.97 2.87 2dyuB1 ASN 237 H -0.03 0.66 0.27 -0.55 8.53 8.88 2dyuB1 ASN 237 HA -0.23 0.11 0.59 -0.75 4.76 4.47 2dyuB1 ASN 237 HB2 -0.09 0.09 0.11 -0.04 2.88 2.96 2dyuB1 ASN 237 HB3 -0.21 -0.16 0.06 -0.04 2.79 2.44 2dyuB1 ASN 237 HD21 -0.48 0.06 -0.00 -0.04 7.03 6.57 2dyuB1 ASN 237 HD22 -0.27 0.01 -0.01 -0.04 7.74 7.43 2dyuB1 PHE 238 H -0.78 0.14 0.04 -0.55 8.34 7.18 2dyuB1 PHE 238 HA -0.07 0.42 0.11 -0.75 4.62 4.33 2dyuB1 PHE 238 HB2 -0.09 0.04 -0.17 -0.04 3.15 2.88 2dyuB1 PHE 238 HB3 -0.32 -0.01 -0.34 -0.04 3.06 2.35 2dyuB1 PHE 238 HD2 -0.45 0.02 -0.12 -0.04 7.28 6.69 2dyuB1 PHE 238 HE2 -0.15 -0.01 -0.07 -0.04 7.38 7.11 2dyuB1 PHE 238 HZ -0.06 0.00 -0.09 -0.04 7.32 7.13 2dyuB1 ASP 239 H -0.29 -0.05 -0.46 -0.55 8.40 7.05 2dyuB1 ASP 239 HA 0.62 0.29 0.84 -0.75 4.63 5.63 2dyuB1 ASP 239 HB2 -0.03 0.04 0.13 -0.04 2.71 2.81 2dyuB1 ASP 239 HB3 0.10 0.02 0.02 -0.04 2.70 2.79 2dyuB1 GLY 240 H 0.06 0.57 -0.29 -0.55 8.43 8.22 2dyuB1 GLY 240 HA2 0.06 0.13 0.34 -0.51 4.01 4.03 2dyuB1 GLY 240 HA3 0.02 0.11 0.53 -0.51 4.01 4.16 2dyuB1 THR 241 H -0.08 -0.04 -0.35 -0.55 8.28 7.25 2dyuB1 THR 241 HA -0.07 0.12 0.56 -0.75 4.39 4.24 2dyuB1 THR 241 HB -0.08 -0.12 0.00 -0.04 4.32 4.08 2dyuB1 THR 241 HG23 -0.05 0.04 -0.20 -0.04 1.22 0.97 2dyuB1 THR 242 H -0.03 0.16 0.14 -0.55 8.28 8.00 2dyuB1 THR 242 HA -0.01 0.11 0.71 -0.75 4.39 4.45 2dyuB1 THR 242 HB -0.01 -0.03 0.13 -0.04 4.32 4.38 2dyuB1 THR 242 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.92 2dyuB1 LEU 243 H 0.01 0.48 0.41 -0.55 8.37 8.72 2dyuB1 LEU 243 HA 0.00 0.07 0.58 -0.75 4.35 4.24 2dyuB1 LEU 243 HB2 0.04 0.04 0.03 -0.04 1.64 1.70 2dyuB1 LEU 243 HB3 0.03 0.00 -0.02 -0.04 1.64 1.61 2dyuB1 LEU 243 HG 0.02 -0.06 -0.01 -0.04 1.64 1.55 2dyuB1 LEU 243 HD13 0.16 -0.00 -0.06 -0.04 0.93 0.99 2dyuB1 LEU 243 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2dyuB1 VAL 244 H 0.01 0.39 0.22 -0.55 8.24 8.30 2dyuB1 VAL 244 HA -0.01 0.20 0.81 -0.75 4.13 4.38 2dyuB1 VAL 244 HB -0.01 -0.13 0.01 -0.04 2.12 1.94 2dyuB1 VAL 244 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.81 2dyuB1 VAL 244 HG23 -0.01 0.05 -0.13 -0.04 0.95 0.82 2dyuB1 GLN 245 H -0.03 0.28 0.06 -0.55 8.47 8.23 2dyuB1 GLN 245 HA 0.03 0.24 0.93 -0.75 4.36 4.81 2dyuB1 GLN 245 HB2 0.02 -0.04 -0.03 -0.04 2.15 2.06 2dyuB1 GLN 245 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.05 2dyuB1 GLN 245 HG2 0.03 -0.06 -0.03 -0.04 2.40 2.31 2dyuB1 GLN 245 HG3 0.04 0.22 -0.06 -0.04 2.39 2.54 2dyuB1 GLN 245 HE21 0.32 -0.09 -0.07 -0.04 6.97 7.09 2dyuB1 GLN 245 HE22 0.18 0.04 -0.02 -0.04 7.69 7.85 2dyuB1 GLY 246 H 0.03 0.60 0.23 -0.55 8.43 8.74 2dyuB1 GLY 246 HA2 -0.06 -0.01 0.40 -0.51 4.01 3.84 2dyuB1 GLY 246 HA3 0.01 0.03 0.32 -0.51 4.01 3.86 2dyuB1 HIS 247 H -0.01 0.06 0.17 -0.55 8.41 8.08 2dyuB1 HIS 247 HA 0.06 0.12 0.71 -0.75 4.63 4.76 2dyuB1 HIS 247 HB2 0.05 -0.02 0.03 -0.04 3.26 3.29 2dyuB1 HIS 247 HB3 0.06 0.01 0.05 -0.04 3.20 3.28 2dyuB1 HIS 247 HD2 0.04 -0.01 0.04 -0.04 6.97 7.01 2dyuB1 HIS 247 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 2dyuB1 ARG 248 H 0.18 0.15 0.05 -0.55 8.46 8.28 2dyuB1 ARG 248 HA 0.06 0.16 0.66 -0.75 4.34 4.47 2dyuB1 ARG 248 HB2 0.14 -0.07 0.18 -0.04 1.90 2.10 2dyuB1 ARG 248 HB3 0.08 0.06 -0.07 -0.04 1.80 1.82 2dyuB1 ARG 248 HG2 0.06 0.17 -0.09 -0.04 1.67 1.77 2dyuB1 ARG 248 HG3 0.10 -0.10 -0.06 -0.04 1.67 1.57 2dyuB1 ARG 248 HD2 0.08 -0.10 -0.02 -0.04 3.22 3.15 2dyuB1 ARG 248 HD3 0.11 -0.05 0.02 -0.04 3.22 3.26 2dyuB1 ASN 249 H 0.02 0.33 0.10 -0.55 8.53 8.43 2dyuB1 ASN 249 HA -0.15 0.15 0.64 -0.75 4.76 4.64 2dyuB1 ASN 249 HB2 0.06 -0.07 -0.05 -0.04 2.88 2.77 2dyuB1 ASN 249 HB3 0.02 0.15 -0.01 -0.04 2.79 2.91 2dyuB1 ASN 249 HD21 0.10 -0.02 -0.16 -0.04 7.03 6.91 2dyuB1 ASN 249 HD22 0.13 -0.03 -0.29 -0.04 7.74 7.51 2dyuB1 PRO 250 HA -0.32 0.09 0.68 -0.51 4.44 4.37 2dyuB1 PRO 250 HB2 -0.45 0.03 0.02 -0.04 2.28 1.83 2dyuB1 PRO 250 HB3 -0.43 0.00 0.17 -0.04 2.02 1.72 2dyuB1 PRO 250 HG2 -0.17 0.03 0.08 -0.04 2.03 1.93 2dyuB1 PRO 250 HG3 -0.45 -0.04 0.06 -0.04 2.03 1.56 2dyuB1 PRO 250 HD2 -0.50 0.06 0.22 -0.04 3.68 3.42 2dyuB1 PRO 250 HD3 -1.39 0.17 0.11 -0.04 3.65 2.50 2dyuB1 TRP 251 H -0.43 0.47 0.32 -0.55 7.97 7.79 2dyuB1 TRP 251 HA -0.02 0.00 0.25 -0.75 4.62 4.10 2dyuB1 TRP 251 HB2 -0.06 0.23 0.06 -0.04 3.23 3.42 2dyuB1 TRP 251 HB3 -0.01 -0.03 0.12 -0.04 3.23 3.27 2dyuB1 TRP 251 HD1 -0.13 0.04 -0.21 -0.04 7.22 6.88 2dyuB1 TRP 251 HE1 -0.19 -0.03 -0.05 -0.04 10.20 9.90 2dyuB1 TRP 251 HE3 0.07 0.01 -0.00 -0.04 7.59 7.63 2dyuB1 TRP 251 HZ2 -0.18 -0.02 0.00 -0.04 7.44 7.20 2dyuB1 TRP 251 HZ3 0.31 0.00 -0.03 -0.04 7.13 7.38 2dyuB1 TRP 251 HH2 -0.05 -0.00 -0.01 -0.04 7.19 7.09 2dyuB1 GLU 252 H 0.03 0.35 -0.48 -0.55 8.60 7.96 2dyuB1 GLU 252 HA 0.11 0.03 0.36 -0.75 4.29 4.04 2dyuB1 GLU 252 HB2 0.06 -0.02 0.03 -0.04 2.09 2.12 2dyuB1 GLU 252 HB3 0.03 -0.02 0.13 -0.04 1.99 2.09 2dyuB1 GLU 252 HG2 0.05 -0.08 -0.30 -0.04 2.34 1.97 2dyuB1 GLU 252 HG3 0.08 0.02 -0.08 -0.04 2.34 2.32 2dyuB1 ILE 253 H 0.10 0.17 0.18 -0.55 8.25 8.14 2dyuB1 ILE 253 HA -0.01 0.21 0.94 -0.75 4.18 4.56 2dyuB1 ILE 253 HB 0.09 -0.02 0.15 -0.04 1.89 2.07 2dyuB1 ILE 253 HG12 0.15 0.08 0.02 -0.04 1.49 1.70 2dyuB1 ILE 253 HG13 0.17 0.01 -0.03 -0.04 1.21 1.32 2dyuB1 ILE 253 HG23 -0.19 -0.01 -0.21 -0.04 0.93 0.48 2dyuB1 ILE 253 HD13 0.11 -0.00 -0.23 -0.04 0.88 0.71 2dyuB1 VAL 254 H -0.05 0.68 0.22 -0.55 8.24 8.54 2dyuB1 VAL 254 HA -0.03 0.10 0.76 -0.75 4.13 4.21 2dyuB1 VAL 254 HB -0.02 -0.03 0.17 -0.04 2.12 2.20 2dyuB1 VAL 254 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.65 2dyuB1 VAL 254 HG23 0.02 -0.00 -0.06 -0.04 0.95 0.87 2dyuB1 THR 255 H -0.08 0.19 0.20 -0.55 8.28 8.05 2dyuB1 THR 255 HA -0.17 0.37 1.12 -0.75 4.39 4.96 2dyuB1 THR 255 HB -0.24 0.03 0.08 -0.04 4.32 4.15 2dyuB1 THR 255 HG23 -0.73 0.01 -0.22 -0.04 1.22 0.24 2dyuB1 GLY 256 H -0.15 0.48 0.33 -0.55 8.43 8.54 2dyuB1 GLY 256 HA2 -0.07 0.06 0.42 -0.51 4.01 3.90 2dyuB1 GLY 256 HA3 -0.10 0.04 0.33 -0.51 4.01 3.77 2dyuB1 GLU 257 H -0.09 0.14 0.14 -0.55 8.60 8.24 2dyuB1 GLU 257 HA -0.35 0.26 0.87 -0.75 4.29 4.32 2dyuB1 GLU 257 HB2 -0.03 -0.05 0.10 -0.04 2.09 2.07 2dyuB1 GLU 257 HB3 -0.41 0.06 -0.11 -0.04 1.99 1.49 2dyuB1 GLU 257 HG2 -0.07 -0.07 -0.09 -0.04 2.34 2.07 2dyuB1 GLU 257 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.24 2dyuB1 ILE 258 H -0.80 0.84 0.41 -0.55 8.25 8.16 2dyuB1 ILE 258 HA -0.68 0.10 0.82 -0.75 4.18 3.66 2dyuB1 ILE 258 HB -1.54 0.03 0.08 -0.04 1.89 0.42 2dyuB1 ILE 258 HG12 -0.72 0.08 -0.16 -0.04 1.49 0.65 2dyuB1 ILE 258 HG13 -0.61 -0.01 -0.12 -0.04 1.21 0.43 2dyuB1 ILE 258 HG23 -1.07 -0.01 -0.10 -0.04 0.93 -0.29 2dyuB1 ILE 258 HD13 -0.39 0.04 -0.26 -0.04 0.88 0.22 2dyuB1 TYR 259 H -0.25 0.15 0.04 -0.55 8.29 7.68 2dyuB1 TYR 259 HA -0.02 0.31 1.00 -0.75 4.56 5.09 2dyuB1 TYR 259 HB2 0.20 -0.06 0.20 -0.04 3.06 3.36 2dyuB1 TYR 259 HB3 0.07 -0.02 0.14 -0.04 2.98 3.13 2dyuB1 TYR 259 HD2 0.05 0.03 -0.05 -0.04 7.15 7.14 2dyuB1 TYR 259 HE2 0.00 0.04 -0.09 -0.04 6.85 6.77 2dyuB1 PRO 260 HA 0.22 0.05 0.37 -0.51 4.44 4.57 2dyuB1 PRO 260 HB2 0.06 0.16 -0.19 -0.04 2.28 2.27 2dyuB1 PRO 260 HB3 0.08 -0.02 -0.07 -0.04 2.02 1.97 2dyuB1 PRO 260 HG2 0.18 0.18 -0.18 -0.04 2.03 2.17 2dyuB1 PRO 260 HG3 0.21 -0.04 -0.09 -0.04 2.03 2.07 2dyuB1 PRO 260 HD2 0.10 0.32 0.18 -0.04 3.68 4.25 2dyuB1 PRO 260 HD3 -0.08 0.10 -0.36 -0.04 3.65 3.27 2dyuB1 LYS 261 H 0.09 0.23 -0.15 -0.55 8.42 8.03 2dyuB1 LYS 261 HA -0.03 0.11 0.42 -0.75 4.32 4.07 2dyuB1 LYS 261 HB2 0.02 0.08 0.10 -0.04 1.87 2.03 2dyuB1 LYS 261 HB3 0.05 0.01 0.03 -0.04 1.79 1.83 2dyuB1 LYS 261 HG2 -0.00 0.02 0.00 -0.04 1.46 1.44 2dyuB1 LYS 261 HG3 -0.03 -0.04 -0.07 -0.04 1.46 1.28 2dyuB1 LYS 261 HD2 -0.05 -0.05 0.14 -0.04 1.69 1.68 2dyuB1 LYS 261 HD3 -0.02 0.05 0.04 -0.04 1.68 1.71 2dyuB1 LYS 261 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 2dyuB1 LYS 261 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.88 2dyuB1 MET 262 H 0.11 0.36 -0.30 -0.55 8.47 8.10 2dyuB1 MET 262 HA -0.11 0.05 0.55 -0.75 4.52 4.26 2dyuB1 MET 262 HB2 0.28 0.17 0.19 -0.04 2.15 2.74 2dyuB1 MET 262 HB3 0.15 -0.04 0.04 -0.04 2.03 2.13 2dyuB1 MET 262 HG2 0.02 0.00 0.03 -0.04 2.63 2.63 2dyuB1 MET 262 HG3 0.11 -0.02 0.05 -0.04 2.56 2.65 2dyuB1 MET 262 HE3 -0.32 0.01 -0.00 -0.04 2.10 1.74 2dyuB1 ALA 263 H -0.14 0.29 -0.02 -0.55 8.40 7.99 2dyuB1 ALA 263 HA -1.51 -0.02 0.54 -0.75 4.34 2.59 2dyuB1 ALA 263 HB3 -0.22 0.10 0.22 -0.04 1.41 1.47 2dyuB1 ASP 264 H -0.18 0.45 -0.02 -0.55 8.40 8.11 2dyuB1 ASP 264 HA -0.17 0.11 0.43 -0.75 4.63 4.24 2dyuB1 ASP 264 HB2 -0.11 0.06 0.22 -0.04 2.71 2.84 2dyuB1 ASP 264 HB3 -0.10 -0.03 0.02 -0.04 2.70 2.54 2dyuB1 ASN 265 H -0.24 0.58 -0.14 -0.55 8.53 8.19 2dyuB1 ASN 265 HA -0.19 0.02 0.44 -0.75 4.76 4.28 2dyuB1 ASN 265 HB2 -0.20 0.06 0.20 -0.04 2.88 2.90 2dyuB1 ASN 265 HB3 -0.17 -0.07 0.03 -0.04 2.79 2.54 2dyuB1 ASN 265 HD21 -0.05 -0.04 -0.01 -0.04 7.03 6.89 2dyuB1 ASN 265 HD22 -0.06 -0.04 -0.01 -0.04 7.74 7.59 2dyuB1 ALA 266 H -0.66 0.55 -0.16 -0.55 8.40 7.59 2dyuB1 ALA 266 HA -1.40 -0.06 0.56 -0.75 4.34 2.69 2dyuB1 ALA 266 HB3 -1.56 0.03 0.13 -0.04 1.41 -0.03 2dyuB1 ARG 267 H -0.41 0.60 -0.09 -0.55 8.46 8.01 2dyuB1 ARG 267 HA -0.14 -0.04 0.41 -0.75 4.34 3.83 2dyuB1 ARG 267 HB2 -0.18 0.15 0.22 -0.04 1.90 2.05 2dyuB1 ARG 267 HB3 -0.11 -0.06 0.03 -0.04 1.80 1.62 2dyuB1 ARG 267 HG2 -0.10 -0.09 0.04 -0.04 1.67 1.48 2dyuB1 ARG 267 HG3 -0.22 0.03 0.13 -0.04 1.67 1.58 2dyuB1 ARG 267 HD2 -0.15 -0.07 -0.05 -0.04 3.22 2.90 2dyuB1 ARG 267 HD3 -0.09 -0.07 0.01 -0.04 3.22 3.03 2dyuB1 LEU 268 H -0.21 0.33 -0.24 -0.55 8.37 7.70 2dyuB1 LEU 268 HA -0.13 0.07 0.53 -0.75 4.35 4.07 2dyuB1 LEU 268 HB2 -0.13 0.03 0.15 -0.04 1.64 1.64 2dyuB1 LEU 268 HB3 -0.10 -0.08 0.03 -0.04 1.64 1.45 2dyuB1 LEU 268 HG -0.13 0.26 0.04 -0.04 1.64 1.77 2dyuB1 LEU 268 HD13 -0.09 -0.04 -0.05 -0.04 0.93 0.72 2dyuB1 LEU 268 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.72 2dyuB1 SER 269 H -0.19 0.34 -0.15 -0.55 8.46 7.92 2dyuB1 SER 269 HA -0.01 0.11 0.46 -0.75 4.49 4.29 2dyuB1 SER 269 HB2 -0.10 0.08 0.12 -0.04 3.95 4.00 2dyuB1 SER 269 HB3 0.10 -0.13 0.01 -0.04 3.93 3.87 2dyuB1 TRP 270 H 0.07 0.59 0.06 -0.55 7.97 8.14 2dyuB1 TRP 270 HA 0.01 -0.03 0.38 -0.75 4.62 4.22 2dyuB1 TRP 270 HB2 0.01 0.30 0.07 -0.04 3.23 3.56 2dyuB1 TRP 270 HB3 0.05 -0.28 -0.05 -0.04 3.23 2.92 2dyuB1 TRP 270 HD1 0.03 0.03 -0.20 -0.04 7.22 7.03 2dyuB1 TRP 270 HE1 0.06 -0.01 -0.03 -0.04 10.20 10.19 2dyuB1 TRP 270 HE3 0.14 0.06 -0.10 -0.04 7.59 7.65 2dyuB1 TRP 270 HZ2 0.19 -0.02 -0.02 -0.04 7.44 7.54 2dyuB1 TRP 270 HZ3 0.41 0.07 -0.05 -0.04 7.13 7.52 2dyuB1 TRP 270 HH2 0.31 -0.06 -0.05 -0.04 7.19 7.35 2dyuB1 GLY 271 H 0.14 -0.03 0.17 -0.55 8.43 8.16 2dyuB1 GLY 271 HA2 0.13 0.31 0.87 -0.51 4.01 4.81 2dyuB1 GLY 271 HA3 0.11 0.02 0.39 -0.51 4.01 4.01 2dyuB1 LEU 272 H 0.03 0.12 0.17 -0.55 8.37 8.14 2dyuB1 LEU 272 HA 0.06 0.10 0.28 -0.75 4.35 4.04 2dyuB1 LEU 272 HB2 -0.03 -0.02 0.10 -0.04 1.64 1.65 2dyuB1 LEU 272 HB3 0.02 0.05 0.06 -0.04 1.64 1.73 2dyuB1 LEU 272 HG 0.01 -0.04 0.11 -0.04 1.64 1.68 2dyuB1 LEU 272 HD13 -0.02 0.01 0.03 -0.04 0.93 0.90 2dyuB1 LEU 272 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2dyuB1 GLU 273 H 0.07 -0.01 -0.36 -0.55 8.60 7.75 2dyuB1 GLU 273 HA 0.23 0.17 0.58 -0.75 4.29 4.52 2dyuB1 GLU 273 HB2 0.27 0.01 -0.03 -0.04 2.09 2.30 2dyuB1 GLU 273 HB3 0.43 0.08 0.12 -0.04 1.99 2.58 2dyuB1 GLU 273 HG2 -0.30 0.04 0.00 -0.04 2.34 2.04 2dyuB1 GLU 273 HG3 0.08 0.03 -0.08 -0.04 2.34 2.33 2dyuB1 ASN 274 H 0.15 0.50 -0.52 -0.55 8.53 8.11 2dyuB1 ASN 274 HA 0.10 0.15 0.29 -0.75 4.76 4.54 2dyuB1 ASN 274 HB2 0.17 0.03 -0.21 -0.04 2.88 2.83 2dyuB1 ASN 274 HB3 0.17 -0.05 0.17 -0.04 2.79 3.04 2dyuB1 ASN 274 HD21 -0.04 0.47 0.12 -0.04 7.03 7.54 2dyuB1 ASN 274 HD22 0.06 0.37 0.02 -0.04 7.74 8.15 2dyuB1 ASN 275 H -0.13 0.57 0.03 -0.55 8.53 8.46 2dyuB1 ASN 275 HA 0.01 -0.02 0.25 -0.75 4.76 4.25 2dyuB1 ASN 275 HB2 -0.28 0.19 0.13 -0.04 2.88 2.88 2dyuB1 ASN 275 HB3 -0.10 -0.04 0.03 -0.04 2.79 2.64 2dyuB1 ASN 275 HD21 0.08 0.02 -0.04 -0.04 7.03 7.05 2dyuB1 ASN 275 HD22 0.02 -0.06 -0.04 -0.04 7.74 7.62 2dyuB1 ILE 276 H -0.05 0.17 -0.15 -0.55 8.25 7.68 2dyuB1 ILE 276 HA -0.01 0.04 0.41 -0.75 4.18 3.87 2dyuB1 ILE 276 HB -0.04 0.12 0.13 -0.04 1.89 2.06 2dyuB1 ILE 276 HG12 0.08 0.00 -0.11 -0.04 1.49 1.42 2dyuB1 ILE 276 HG13 0.03 -0.08 0.07 -0.04 1.21 1.19 2dyuB1 ILE 276 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 2dyuB1 ILE 276 HD13 0.02 0.02 -0.06 -0.04 0.88 0.82 2dyuB1 TYR 277 H 0.18 0.20 -0.31 -0.55 8.29 7.81 2dyuB1 TYR 277 HA 0.11 0.11 0.56 -0.75 4.56 4.59 2dyuB1 TYR 277 HB2 0.00 0.04 0.07 -0.04 3.06 3.13 2dyuB1 TYR 277 HB3 0.05 0.11 0.12 -0.04 2.98 3.21 2dyuB1 TYR 277 HD2 0.01 -0.00 -0.08 -0.04 7.15 7.04 2dyuB1 TYR 277 HE2 -0.51 -0.04 -0.04 -0.04 6.85 6.21 2dyuB1 ASN 278 H 0.19 0.45 -0.05 -0.55 8.53 8.58 2dyuB1 ASN 278 HA 0.13 0.04 0.23 -0.75 4.76 4.40 2dyuB1 ASN 278 HB2 0.05 0.11 0.06 -0.04 2.88 3.06 2dyuB1 ASN 278 HB3 0.05 -0.12 -0.03 -0.04 2.79 2.65 2dyuB1 ASN 278 HD21 0.12 0.01 -0.29 -0.04 7.03 6.84 2dyuB1 ASN 278 HD22 0.07 -0.06 -0.21 -0.04 7.74 7.50 2dyuB1 LEU 279 H 0.00 0.50 -0.34 -0.55 8.37 8.00 2dyuB1 LEU 279 HA -0.04 -0.06 0.33 -0.75 4.35 3.83 2dyuB1 LEU 279 HB2 -0.04 0.01 0.09 -0.04 1.64 1.66 2dyuB1 LEU 279 HB3 -0.03 0.20 0.05 -0.04 1.64 1.82 2dyuB1 LEU 279 HG -0.08 0.02 -0.20 -0.04 1.64 1.33 2dyuB1 LEU 279 HD13 -0.05 -0.03 0.05 -0.04 0.93 0.86 2dyuB1 LEU 279 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 2dyuB1 GLY 280 H -0.10 0.40 -0.37 -0.55 8.43 7.82 2dyuB1 GLY 280 HA2 -0.19 0.11 0.73 -0.51 4.01 4.14 2dyuB1 GLY 280 HA3 -0.26 -0.02 0.28 -0.51 4.01 3.50 2dyuB1 HIS 281 H -0.15 0.32 -0.34 -0.55 8.41 7.71 2dyuB1 HIS 281 HA -0.31 0.23 0.62 -0.75 4.63 4.42 2dyuB1 HIS 281 HB2 -0.65 -0.00 -0.04 -0.04 3.26 2.52 2dyuB1 HIS 281 HB3 -0.17 -0.12 0.01 -0.04 3.20 2.88 2dyuB1 HIS 281 HD2 -0.85 0.21 -0.08 -0.04 6.97 6.21 2dyuB1 HIS 281 HE1 0.09 -0.09 0.01 -0.04 7.75 7.72 2dyuB1 ARG 282 H -0.10 0.40 -0.05 -0.55 8.46 8.16 2dyuB1 ARG 282 HA -0.00 -0.00 0.42 -0.75 4.34 4.00 2dyuB1 ARG 282 HB2 -0.03 -0.10 0.05 -0.04 1.90 1.77 2dyuB1 ARG 282 HB3 -0.04 0.17 0.08 -0.04 1.80 1.97 2dyuB1 ARG 282 HG2 -0.07 0.27 0.11 -0.04 1.67 1.94 2dyuB1 ARG 282 HG3 -0.04 -0.13 0.00 -0.04 1.67 1.46 2dyuB1 ARG 282 HD2 -0.03 -0.08 0.01 -0.04 3.22 3.08 2dyuB1 ARG 282 HD3 -0.04 0.08 0.03 -0.04 3.22 3.24 2dyuB1 GLY 283 H -0.09 0.14 0.23 -0.55 8.43 8.16 2dyuB1 GLY 283 HA2 -0.13 -0.03 0.38 -0.51 4.01 3.72 2dyuB1 GLY 283 HA3 -0.05 0.09 0.43 -0.51 4.01 3.96 2dyuB1 TYR 284 H -0.25 0.22 -0.02 -0.55 8.29 7.69 2dyuB1 TYR 284 HA 0.02 0.34 0.24 -0.75 4.56 4.40 2dyuB1 TYR 284 HB2 0.08 -0.11 -0.00 -0.04 3.06 2.99 2dyuB1 TYR 284 HB3 0.07 0.23 -0.15 -0.04 2.98 3.09 2dyuB1 TYR 284 HD2 0.11 0.17 -0.23 -0.04 7.15 7.16 2dyuB1 TYR 284 HE2 0.14 0.01 -0.06 -0.04 6.85 6.89 2dyuB1 VAL 285 H -0.23 -0.03 -0.41 -0.55 8.24 7.02 2dyuB1 VAL 285 HA 0.12 0.14 0.53 -0.75 4.13 4.17 2dyuB1 VAL 285 HB -0.09 -0.07 0.04 -0.04 2.12 1.96 2dyuB1 VAL 285 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 2dyuB1 VAL 285 HG23 -0.09 0.00 -0.02 -0.04 0.95 0.80 2dyuB1 ALA 286 H -0.03 0.08 -0.10 -0.55 8.40 7.81 2dyuB1 ALA 286 HA 0.01 0.08 0.48 -0.75 4.34 4.16 2dyuB1 ALA 286 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 2dyuB1 LYS 287 H 0.04 0.33 -0.26 -0.55 8.42 7.97 2dyuB1 LYS 287 HA 0.04 0.18 0.81 -0.75 4.32 4.59 2dyuB1 LYS 287 HB2 0.02 -0.07 -0.18 -0.04 1.87 1.61 2dyuB1 LYS 287 HB3 0.03 0.01 -0.03 -0.04 1.79 1.75 2dyuB1 LYS 287 HG2 0.05 0.19 -0.33 -0.04 1.46 1.32 2dyuB1 LYS 287 HG3 0.04 -0.02 -0.06 -0.04 1.46 1.38 2dyuB1 LYS 287 HD2 0.02 -0.05 -0.09 -0.04 1.69 1.52 2dyuB1 LYS 287 HD3 0.01 -0.03 -0.29 -0.04 1.68 1.33 2dyuB1 LYS 287 HE2 0.03 -0.10 -0.03 -0.04 2.99 2.84 2dyuB1 LYS 287 HE3 0.06 0.12 -0.10 -0.04 2.99 3.02 2dyuB1 PRO 288 HA 0.10 0.08 0.42 -0.51 4.44 4.54 2dyuB1 PRO 288 HB2 0.06 0.00 0.06 -0.04 2.28 2.37 2dyuB1 PRO 288 HB3 0.06 0.00 0.08 -0.04 2.02 2.13 2dyuB1 PRO 288 HG2 0.04 -0.01 0.07 -0.04 2.03 2.09 2dyuB1 PRO 288 HG3 0.05 0.06 0.05 -0.04 2.03 2.15 2dyuB1 PRO 288 HD2 0.05 0.06 0.16 -0.04 3.68 3.90 2dyuB1 PRO 288 HD3 0.05 0.24 -0.01 -0.04 3.65 3.89 2dyuB1 GLY 289 H 0.11 0.12 0.19 -0.55 8.43 8.30 2dyuB1 GLY 289 HA2 0.14 -0.04 0.37 -0.51 4.01 3.97 2dyuB1 GLY 289 HA3 0.18 0.09 0.52 -0.51 4.01 4.29 2dyuB1 GLY 290 H 0.10 0.54 -0.49 -0.55 8.43 8.04 2dyuB1 GLY 290 HA2 0.05 0.04 -0.17 -0.51 4.01 3.42 2dyuB1 GLY 290 HA3 0.01 0.00 0.15 -0.51 4.01 3.67 2dyuB1 GLU 291 H -0.06 0.62 0.05 -0.55 8.60 8.66 2dyuB1 GLU 291 HA -0.02 0.02 0.67 -0.75 4.29 4.21 2dyuB1 GLU 291 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 2dyuB1 GLU 291 HB3 -0.04 0.01 0.13 -0.04 1.99 2.05 2dyuB1 GLU 291 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 2dyuB1 GLU 291 HG3 -0.02 0.24 -0.06 -0.04 2.34 2.46 2dyuB1 HIS 292 H 0.08 0.11 0.10 -0.55 8.41 8.15 2dyuB1 HIS 292 HA -0.17 0.40 0.51 -0.75 4.63 4.62 2dyuB1 HIS 292 HB2 -0.06 -0.11 0.07 -0.04 3.26 3.13 2dyuB1 HIS 292 HB3 -0.10 -0.04 0.10 -0.04 3.20 3.12 2dyuB1 HIS 292 HD2 -0.23 -0.01 0.07 -0.04 6.97 6.76 2dyuB1 HIS 292 HE1 0.05 -0.05 -0.01 -0.04 7.75 7.70 2dyuB1 ASP 293 H 0.01 0.04 -0.16 -0.55 8.40 7.75 2dyuB1 ASP 293 HA -0.02 0.09 0.73 -0.75 4.63 4.68 2dyuB1 ASP 293 HB2 0.00 0.03 0.07 -0.04 2.71 2.77 2dyuB1 ASP 293 HB3 -0.01 0.02 0.12 -0.04 2.70 2.80 2dyuB1 ALA 294 H -0.05 0.18 0.14 -0.55 8.40 8.12 2dyuB1 ALA 294 HA -0.05 0.22 0.40 -0.75 4.34 4.16 2dyuB1 ALA 294 HB3 -0.06 0.02 0.13 -0.04 1.41 1.46 2dyuB1 GLY 295 H -0.03 0.01 -0.34 -0.55 8.43 7.52 2dyuB1 GLY 295 HA2 -0.01 -0.00 0.18 -0.51 4.01 3.67 2dyuB1 GLY 295 HA3 -0.01 0.17 0.40 -0.51 4.01 4.05 2dyuB1 LEU 296 H -0.03 0.07 -0.15 -0.55 8.37 7.70 2dyuB1 LEU 296 HA 0.03 0.20 0.82 -0.75 4.35 4.65 2dyuB1 LEU 296 HB2 -0.09 -0.06 0.09 -0.04 1.64 1.54 2dyuB1 LEU 296 HB3 0.09 -0.06 0.01 -0.04 1.64 1.64 2dyuB1 LEU 296 HG -0.02 0.03 -0.32 -0.04 1.64 1.29 2dyuB1 LEU 296 HD13 0.04 0.02 -0.02 -0.04 0.93 0.92 2dyuB1 LEU 296 HD23 0.04 0.04 -0.21 -0.04 0.89 0.72 2dyuB1 THR 297 H 0.03 0.28 0.17 -0.55 8.28 8.21 2dyuB1 THR 297 HA -0.01 0.10 0.43 -0.75 4.39 4.15 2dyuB1 THR 297 HB -0.00 0.05 0.06 -0.04 4.32 4.38 2dyuB1 THR 297 HG23 0.00 0.04 0.05 -0.04 1.22 1.27 2dyuB1 TYR 298 H 0.20 0.13 -0.13 -0.55 8.29 7.94 2dyuB1 TYR 298 HA -0.01 0.10 0.33 -0.75 4.56 4.22 2dyuB1 TYR 298 HB2 0.02 0.04 0.05 -0.04 3.06 3.13 2dyuB1 TYR 298 HB3 -0.01 0.00 0.09 -0.04 2.98 3.02 2dyuB1 TYR 298 HD2 0.18 -0.04 -0.08 -0.04 7.15 7.17 2dyuB1 TYR 298 HE2 0.03 0.04 -0.06 -0.04 6.85 6.81 2dyuB1 ILE 299 H -0.45 0.12 -0.31 -0.55 8.25 7.06 2dyuB1 ILE 299 HA -0.53 0.09 0.45 -0.75 4.18 3.43 2dyuB1 ILE 299 HB -0.24 0.11 0.12 -0.04 1.89 1.84 2dyuB1 ILE 299 HG12 -0.83 -0.13 0.00 -0.04 1.49 0.49 2dyuB1 ILE 299 HG13 -0.27 0.06 0.02 -0.04 1.21 0.98 2dyuB1 ILE 299 HG23 -0.18 0.03 -0.12 -0.04 0.93 0.61 2dyuB1 ILE 299 HD13 -0.46 0.02 -0.02 -0.04 0.88 0.38 2dyuB1 LYS 300 H -0.11 0.26 -0.15 -0.55 8.42 7.87 2dyuB1 LYS 300 HA -0.06 0.09 0.42 -0.75 4.32 4.02 2dyuB1 LYS 300 HB2 -0.04 0.06 0.15 -0.04 1.87 2.00 2dyuB1 LYS 300 HB3 -0.03 0.02 0.00 -0.04 1.79 1.75 2dyuB1 LYS 300 HG2 -0.04 0.03 0.01 -0.04 1.46 1.42 2dyuB1 LYS 300 HG3 -0.07 -0.04 0.03 -0.04 1.46 1.34 2dyuB1 LYS 300 HD2 -0.03 -0.02 -0.10 -0.04 1.69 1.50 2dyuB1 LYS 300 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.60 2dyuB1 LYS 300 HE2 -0.03 0.05 -0.02 -0.04 2.99 2.95 2dyuB1 LYS 300 HE3 -0.04 -0.08 -0.04 -0.04 2.99 2.79 2dyuB1 ASP 301 H -0.01 0.61 -0.07 -0.55 8.40 8.38 2dyuB1 ASP 301 HA 0.01 0.07 0.34 -0.75 4.63 4.30 2dyuB1 ASP 301 HB2 0.06 -0.02 0.08 -0.04 2.71 2.79 2dyuB1 ASP 301 HB3 0.04 0.03 -0.42 -0.04 2.70 2.31 2dyuB1 LEU 302 H 0.08 0.68 -0.16 -0.55 8.37 8.43 2dyuB1 LEU 302 HA 0.12 -0.08 0.44 -0.75 4.35 4.08 2dyuB1 LEU 302 HB2 0.22 0.09 0.16 -0.04 1.64 2.07 2dyuB1 LEU 302 HB3 -0.00 0.09 0.12 -0.04 1.64 1.81 2dyuB1 LEU 302 HG 0.03 0.04 -0.05 -0.04 1.64 1.62 2dyuB1 LEU 302 HD13 -0.06 -0.02 0.04 -0.04 0.93 0.85 2dyuB1 LEU 302 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 2dyuB1 ALA 303 H -0.02 0.51 -0.18 -0.55 8.40 8.16 2dyuB1 ALA 303 HA -0.01 0.04 0.49 -0.75 4.34 4.11 2dyuB1 ALA 303 HB3 -0.04 0.01 0.11 -0.04 1.41 1.46 2dyuB1 ALA 304 H 0.01 0.31 -0.36 -0.55 8.40 7.82 2dyuB1 ALA 304 HA 0.00 0.11 0.61 -0.75 4.34 4.31 2dyuB1 ALA 304 HB3 0.00 -0.03 0.08 -0.04 1.41 1.43 2dyuB1 GLY 305 H 0.03 0.29 -0.43 -0.55 8.43 7.77 2dyuB1 GLY 305 HA2 0.04 0.01 0.32 -0.51 4.01 3.87 2dyuB1 GLY 305 HA3 0.02 0.06 0.47 -0.51 4.01 4.05 2dyuB1 LYS 306 H 0.05 0.62 -0.10 -0.55 8.42 8.44 2dyuB1 LYS 306 HA 0.04 0.26 0.81 -0.75 4.32 4.68 2dyuB1 LYS 306 HB2 0.00 -0.07 0.12 -0.04 1.87 1.89 2dyuB1 LYS 306 HB3 0.01 0.09 -0.12 -0.04 1.79 1.73 2dyuB1 LYS 306 HG2 0.01 0.07 -0.17 -0.04 1.46 1.33 2dyuB1 LYS 306 HG3 0.01 -0.12 -0.03 -0.04 1.46 1.28 2dyuB1 LYS 306 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.56 2dyuB1 LYS 306 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.63 2dyuB1 LYS 306 HE2 0.00 0.08 -0.04 -0.04 2.99 2.99 2dyuB1 LYS 306 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.83 2dyuB1 TYR 307 H 0.18 0.15 -0.22 -0.55 8.29 7.84 2dyuB1 TYR 307 HA 0.01 -0.04 0.46 -0.75 4.56 4.24 2dyuB1 TYR 307 HB2 0.05 -0.01 0.00 -0.04 3.06 3.06 2dyuB1 TYR 307 HB3 0.03 0.06 0.06 -0.04 2.98 3.09 2dyuB1 TYR 307 HD2 0.09 0.04 -0.12 -0.04 7.15 7.11 2dyuB1 TYR 307 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.72 2dyuB1 LYS 308 H -0.29 0.19 0.13 -0.55 8.42 7.90 2dyuB1 LYS 308 HA -0.13 0.09 0.63 -0.75 4.32 4.15 2dyuB1 LYS 308 HB2 -0.06 0.10 -0.10 -0.04 1.87 1.76 2dyuB1 LYS 308 HB3 -0.11 0.04 -0.01 -0.04 1.79 1.68 2dyuB1 LYS 308 HG2 -0.18 -0.04 -0.42 -0.04 1.46 0.78 2dyuB1 LYS 308 HG3 -0.13 -0.02 -0.06 -0.04 1.46 1.21 2dyuB1 LYS 308 HD2 -0.07 0.02 -0.06 -0.04 1.69 1.54 2dyuB1 LYS 308 HD3 -0.08 -0.03 -0.09 -0.04 1.68 1.43 2dyuB1 LYS 308 HE2 -0.05 0.04 -0.04 -0.04 2.99 2.90 2dyuB1 LYS 308 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.86 2dyuB1 LEU 309 H -0.35 0.15 0.08 -0.55 8.37 7.71 2dyuB1 LEU 309 HA -0.69 0.17 0.64 -0.75 4.35 3.71 2dyuB1 LEU 309 HB2 -0.85 -0.02 0.08 -0.04 1.64 0.81 2dyuB1 LEU 309 HB3 -2.14 -0.01 0.06 -0.04 1.64 -0.50 2dyuB1 LEU 309 HG -0.33 -0.01 -0.03 -0.04 1.64 1.23 2dyuB1 LEU 309 HD13 0.06 0.02 -0.02 -0.04 0.93 0.95 2dyuB1 LEU 309 HD23 -0.45 0.02 -0.02 -0.04 0.89 0.39 2dyuB1 PRO 310 HA -0.15 0.13 0.31 -0.51 4.44 4.22 2dyuB1 PRO 310 HB2 0.15 0.02 -0.00 -0.04 2.28 2.42 2dyuB1 PRO 310 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 2dyuB1 PRO 310 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 2dyuB1 PRO 310 HG3 -0.14 0.08 0.12 -0.04 2.03 2.05 2dyuB1 PRO 310 HD2 -1.20 0.07 0.19 -0.04 3.68 2.70 2dyuB1 PRO 310 HD3 -0.54 0.17 0.29 -0.04 3.65 3.53 2dyuB1 TRP 311 H -0.81 0.05 -0.47 -0.55 7.97 6.20 2dyuB1 TRP 311 HA 0.10 0.23 0.68 -0.75 4.62 4.87 2dyuB1 TRP 311 HB2 0.06 0.03 0.07 -0.04 3.23 3.35 2dyuB1 TRP 311 HB3 0.03 0.03 -0.04 -0.04 3.23 3.21 2dyuB1 TRP 311 HD1 0.03 0.00 -0.28 -0.04 7.22 6.93 2dyuB1 TRP 311 HE1 0.03 0.03 -0.07 -0.04 10.20 10.15 2dyuB1 TRP 311 HE3 -0.00 0.01 -0.04 -0.04 7.59 7.52 2dyuB1 TRP 311 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.42 2dyuB1 TRP 311 HZ3 -0.02 0.02 0.01 -0.04 7.13 7.10 2dyuB1 TRP 311 HH2 -0.02 0.02 0.00 -0.04 7.19 7.15 2dyuB1 GLU 312 H -0.23 0.51 -0.25 -0.55 8.60 8.09 2dyuB1 GLU 312 HA 0.04 0.04 0.26 -0.75 4.29 3.87 2dyuB1 GLU 312 HB2 -0.14 0.15 0.10 -0.04 2.09 2.16 2dyuB1 GLU 312 HB3 -0.06 0.05 -0.01 -0.04 1.99 1.93 2dyuB1 GLU 312 HG2 -0.07 0.03 0.06 -0.04 2.34 2.31 2dyuB1 GLU 312 HG3 -0.35 -0.13 0.10 -0.04 2.34 1.92 2dyuB1 ASP 313 H -0.05 0.14 -0.32 -0.55 8.40 7.62 2dyuB1 ASP 313 HA -0.08 0.15 0.54 -0.75 4.63 4.48 2dyuB1 ASP 313 HB2 -0.29 0.02 -0.00 -0.04 2.71 2.40 2dyuB1 ASP 313 HB3 -0.23 0.02 0.15 -0.04 2.70 2.59 2dyuB1 HIS 314 H 0.12 0.37 -0.52 -0.55 8.41 7.84 2dyuB1 HIS 314 HA 0.05 0.21 0.86 -0.75 4.63 5.00 2dyuB1 HIS 314 HB2 0.12 0.05 0.03 -0.04 3.26 3.43 2dyuB1 HIS 314 HB3 0.06 -0.04 0.15 -0.04 3.20 3.32 2dyuB1 HIS 314 HD2 0.09 -0.01 -0.08 -0.04 6.97 6.92 2dyuB1 HIS 314 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.68 2dyuB1 MET 315 H 0.10 0.25 -0.10 -0.55 8.47 8.17 2dyuB1 MET 315 HA 0.12 0.07 0.50 -0.75 4.52 4.45 2dyuB1 MET 315 HB2 0.10 0.14 0.03 -0.04 2.15 2.37 2dyuB1 MET 315 HB3 0.11 -0.03 -0.08 -0.04 2.03 1.99 2dyuB1 MET 315 HG2 0.27 -0.04 -0.06 -0.04 2.63 2.76 2dyuB1 MET 315 HG3 0.31 0.08 -0.07 -0.04 2.56 2.84 2dyuB1 MET 315 HE3 0.15 0.02 -0.00 -0.04 2.10 2.22 2dyuB1 LYS 316 H 0.06 0.04 0.11 -0.55 8.42 8.07 2dyuB1 LYS 316 HA 0.03 0.22 0.79 -0.75 4.32 4.61 2dyuB1 LYS 316 HB2 0.02 -0.12 0.21 -0.04 1.87 1.94 2dyuB1 LYS 316 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 2dyuB1 LYS 316 HG2 0.02 0.06 -0.04 -0.04 1.46 1.46 2dyuB1 LYS 316 HG3 0.03 0.03 -0.01 -0.04 1.46 1.46 2dyuB1 LYS 316 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 2dyuB1 LYS 316 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2dyuB1 LYS 316 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 2dyuB1 LYS 316 HE3 0.00 0.03 0.00 -0.04 2.99 2.99 2dyuB1 ILE 317 H 0.03 0.07 0.12 -0.55 8.25 7.91 2dyuB1 ILE 317 HA 0.01 0.04 0.57 -0.75 4.18 4.05 2dyuB1 ILE 317 HB 0.02 -0.01 0.19 -0.04 1.89 2.05 2dyuB1 ILE 317 HG12 -0.01 0.03 0.03 -0.04 1.49 1.50 2dyuB1 ILE 317 HG13 -0.00 -0.05 0.07 -0.04 1.21 1.19 2dyuB1 ILE 317 HG23 0.02 0.02 -0.12 -0.04 0.93 0.80 2dyuB1 ILE 317 HD13 -0.01 0.01 0.03 -0.04 0.88 0.86 2dyuB1 LYS 318 H 0.02 -0.01 0.32 -0.55 8.42 8.21 2dyuB1 LYS 318 HA 0.04 0.15 0.61 -0.75 4.32 4.36 2dyuB1 LYS 318 HB2 0.03 0.07 -0.10 -0.04 1.87 1.82 2dyuB1 LYS 318 HB3 0.03 -0.00 0.06 -0.04 1.79 1.83 2dyuB1 LYS 318 HG2 0.05 0.01 0.04 -0.04 1.46 1.52 2dyuB1 LYS 318 HG3 0.05 -0.05 -0.55 -0.04 1.46 0.88 2dyuB1 LYS 318 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 2dyuB1 LYS 318 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.66 2dyuB1 LYS 318 HE2 0.04 0.02 -0.21 -0.04 2.99 2.81 2dyuB1 LYS 318 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.86 2dyuB1 ASP 319 H 0.02 0.02 0.29 -0.55 8.40 8.18 2dyuB1 ASP 319 HA 0.02 0.22 0.51 -0.75 4.63 4.63 2dyuB1 ASP 319 HB2 0.02 -0.01 0.14 -0.04 2.71 2.81 2dyuB1 ASP 319 HB3 0.01 0.17 -0.05 -0.04 2.70 2.80 2dyuB1 GLY 320 H 0.06 0.28 0.08 -0.55 8.43 8.29 2dyuB1 GLY 320 HA2 0.13 0.06 0.41 -0.51 4.01 4.10 2dyuB1 GLY 320 HA3 0.22 0.24 0.38 -0.51 4.01 4.34 2dyuB1 SER 321 H 0.03 0.33 -0.29 -0.55 8.46 7.98 2dyuB1 SER 321 HA -0.01 0.02 0.82 -0.75 4.49 4.57 2dyuB1 SER 321 HB2 -0.03 0.04 0.14 -0.04 3.95 4.07 2dyuB1 SER 321 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 2dyuB1 ILE 322 H 0.01 0.08 -0.25 -0.55 8.25 7.55 2dyuB1 ILE 322 HA -0.13 0.18 0.64 -0.75 4.18 4.12 2dyuB1 ILE 322 HB -0.07 -0.01 0.07 -0.04 1.89 1.84 2dyuB1 ILE 322 HG12 -0.33 0.02 0.09 -0.04 1.49 1.22 2dyuB1 ILE 322 HG13 -0.15 0.03 0.09 -0.04 1.21 1.14 2dyuB1 ILE 322 HG23 -0.13 -0.00 -0.15 -0.04 0.93 0.60 2dyuB1 ILE 322 HD13 -0.10 -0.01 0.01 -0.04 0.88 0.74 2dyuB1 TYR 323 H 0.05 -0.06 -0.30 -0.55 8.29 7.43 2dyuB1 TYR 323 HA -0.06 0.18 0.65 -0.75 4.56 4.58 2dyuB1 TYR 323 HB2 -0.00 0.01 -0.05 -0.04 3.06 2.97 2dyuB1 TYR 323 HB3 -0.09 0.05 -0.05 -0.04 2.98 2.85 2dyuB1 TYR 323 HD2 0.01 -0.02 -0.08 -0.04 7.15 7.02 2dyuB1 TYR 323 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 2dyuB1 GLY 324 H -0.05 0.18 0.06 -0.55 8.43 8.08 2dyuB1 GLY 324 HA2 -0.13 -0.04 0.28 -0.51 4.01 3.62 2dyuB1 GLY 324 HA3 -0.19 0.19 0.87 -0.51 4.01 4.37 2dyuB1 TYR 325 H -0.05 0.16 0.13 -0.55 8.29 7.98 2dyuB1 TYR 325 HA -0.40 0.22 0.72 -0.75 4.56 4.35 2dyuB1 TYR 325 HB2 -0.06 -0.13 0.05 -0.04 3.06 2.88 2dyuB1 TYR 325 HB3 -0.15 0.07 -0.12 -0.04 2.98 2.75 2dyuB1 TYR 325 HD2 0.04 -0.05 0.01 -0.04 7.15 7.11 2dyuB1 TYR 325 HE2 0.13 -0.04 -0.07 -0.04 6.85 6.83 2dyuB1 PRO 326 HA -0.12 -0.02 0.68 -0.51 4.44 4.47 2dyuB1 PRO 326 HB2 -0.17 0.18 0.12 -0.04 2.28 2.37 2dyuB1 PRO 326 HB3 -0.12 -0.01 0.08 -0.04 2.02 1.94 2dyuB1 PRO 326 HG2 -0.52 0.06 0.02 -0.04 2.03 1.55 2dyuB1 PRO 326 HG3 -0.28 0.01 0.00 -0.04 2.03 1.73 2dyuB1 PRO 326 HD2 -2.29 0.17 0.16 -0.04 3.68 1.68 2dyuB1 PRO 326 HD3 -0.65 0.18 0.08 -0.04 3.65 3.21 2dyuB1 THR 327 H -0.03 0.12 0.18 -0.55 8.28 8.00 2dyuB1 THR 327 HA 0.03 0.29 0.72 -0.75 4.39 4.67 2dyuB1 THR 327 HB 0.01 0.09 0.16 -0.04 4.32 4.54 2dyuB1 THR 327 HG23 0.02 0.02 -0.07 -0.04 1.22 1.14 2dyuB1 THR 328 H 0.01 -0.00 -0.07 -0.55 8.28 7.67 2dyuB1 THR 328 HA 0.02 0.13 0.60 -0.75 4.39 4.38 2dyuB1 THR 328 HB 0.02 0.02 -0.02 -0.04 4.32 4.29 2dyuB1 THR 328 HG23 0.02 0.00 0.01 -0.04 1.22 1.21 2dyuB1 GLY 329 H 0.07 0.18 -0.17 -0.55 8.43 7.96 2dyuB1 GLY 329 HA2 0.10 0.11 0.19 -0.51 4.01 3.90 2dyuB1 GLY 329 HA3 0.07 0.07 0.63 -0.51 4.01 4.26 2dyuB1 GLY 330 H 0.07 0.08 0.11 -0.55 8.43 8.15 2dyuB1 GLY 330 HA2 0.06 -0.01 0.35 -0.51 4.01 3.90 2dyuB1 GLY 330 HA3 0.10 0.03 0.38 -0.51 4.01 4.01 2dyuB1 ARG 331 H 0.08 0.11 0.23 -0.55 8.46 8.32 2dyuB1 ARG 331 HA -0.10 0.21 0.92 -0.75 4.34 4.61 2dyuB1 ARG 331 HB2 -0.04 0.32 0.01 -0.04 1.90 2.15 2dyuB1 ARG 331 HB3 0.00 -0.14 0.11 -0.04 1.80 1.73 2dyuB1 ARG 331 HG2 -0.05 0.06 -0.05 -0.04 1.67 1.58 2dyuB1 ARG 331 HG3 -0.07 -0.16 -0.21 -0.04 1.67 1.19 2dyuB1 ARG 331 HD2 -0.26 -0.12 -0.03 -0.04 3.22 2.77 2dyuB1 ARG 331 HD3 -0.14 0.13 -0.58 -0.04 3.22 2.59 2dyuB1 PHE 332 H -0.47 0.33 0.19 -0.55 8.34 7.84 2dyuB1 PHE 332 HA 0.02 0.07 0.78 -0.75 4.62 4.73 2dyuB1 PHE 332 HB2 0.04 -0.02 0.05 -0.04 3.15 3.18 2dyuB1 PHE 332 HB3 0.03 0.06 -0.13 -0.04 3.06 2.98 2dyuB1 PHE 332 HD2 0.07 -0.01 -0.23 -0.04 7.28 7.07 2dyuB1 PHE 332 HE2 0.16 0.07 0.01 -0.04 7.38 7.57 2dyuB1 PHE 332 HZ -0.05 0.04 0.01 -0.04 7.32 7.28 2dyuB1 GLY 333 H 0.16 0.16 0.06 -0.55 8.43 8.26 2dyuB1 GLY 333 HA2 0.14 0.04 0.32 -0.51 4.01 4.00 2dyuB1 GLY 333 HA3 0.08 0.22 0.73 -0.51 4.01 4.53 2dyuB1 LYS 334 H 0.01 0.15 -0.41 -0.55 8.42 7.62 2dyuB1 LYS 334 HA 0.04 0.06 0.19 -0.75 4.32 3.86 2dyuB1 LYS 334 HB2 0.03 -0.12 0.09 -0.04 1.87 1.83 2dyuB1 LYS 334 HB3 0.00 0.18 0.02 -0.04 1.79 1.95 2dyuB1 LYS 334 HG2 0.02 -0.04 -0.00 -0.04 1.46 1.40 2dyuB1 LYS 334 HG3 0.01 0.04 -0.00 -0.04 1.46 1.46 2dyuB1 LYS 334 HD2 -0.02 0.11 -0.14 -0.04 1.69 1.60 2dyuB1 LYS 334 HD3 0.02 -0.15 -0.16 -0.04 1.68 1.36 2dyuB1 LYS 334 HE2 0.02 0.06 -0.14 -0.04 2.99 2.89 2dyuB1 LYS 334 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87