============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 6 0.840 31.821 31.626 27.920 -99.200 -91.000 HIS 22 0.900 43.449 34.871 21.690 -99.200 -91.000 TYR 27 0.840 36.070 22.790 17.468 -99.200 -91.000 TYR 35 0.840 19.071 22.566 22.074 -99.200 -91.000 TYR 37 0.840 26.284 26.702 13.833 -99.200 -91.000 HIS 43 0.900 26.125 23.943 26.567 -99.200 -91.000 PHE 44 1.000 32.498 22.426 20.784 -99.200 -91.000 TYR 60 0.840 38.182 32.917 15.036 -99.200 -91.000 TYR 73 0.840 39.510 26.234 22.420 -99.200 -91.000 PHE 78 1.000 45.210 25.162 24.801 -99.200 -91.000 PHE 92 1.000 45.081 20.881 20.121 -99.200 -91.000 TYR 108 0.840 27.165 16.607 12.784 -99.200 -91.000 HIS 112 0.900 36.421 18.746 9.075 -99.200 -91.000 PHE 114 1.000 46.354 21.308 15.698 -99.200 -91.000 TYR 115 0.840 48.183 30.067 13.940 -99.200 -91.000 TYR 120 0.840 49.965 25.356 23.096 -99.200 -91.000 PHE 124 1.000 52.500 21.175 21.768 -99.200 -91.000 TRP 135 1.040 66.805 10.022 2.842 -99.200 -91.000 TRP6 135 1.020 65.916 12.166 2.784 -99.200 -91.000 PHE 164 1.000 60.255 -11.307 12.329 -99.200 -91.000 HIS 169 0.900 69.674 -13.486 4.482 -99.200 -91.000 PHE 171 1.000 61.562 -6.145 1.669 -99.200 -91.000 TRP 172 1.040 66.490 -5.753 5.937 -99.200 -91.000 TRP6 172 1.020 66.732 -6.599 8.129 -99.200 -91.000 PHE 177 1.000 61.228 0.988 7.678 -99.200 -91.000 PHE 189 1.000 53.162 -17.031 18.483 -99.200 -91.000 PHE 216 1.000 63.100 -5.450 12.828 -99.200 -91.000 PHE 226 1.000 59.429 3.561 34.696 -99.200 -91.000 TYR 234 0.840 66.957 -8.013 24.055 -99.200 -91.000 PHE 239 1.000 68.491 -4.815 15.473 -99.200 -91.000 HIS 245 0.900 72.613 0.145 10.178 -99.200 -91.000 TYR 253 0.840 43.294 5.650 17.940 -99.200 -91.000 PHE 267 1.000 64.803 4.096 24.137 -99.200 -91.000 PHE 271 1.000 61.546 7.302 11.101 -99.200 -91.000 HIS 273 0.900 57.111 2.901 11.512 -99.200 -91.000 TYR 274 0.840 51.407 8.403 16.431 -99.200 -91.000 HIS 275 0.900 50.570 1.007 12.402 -99.200 -91.000 HIS 279 0.900 44.093 5.955 11.798 -99.200 -91.000 TYR 291 0.840 41.485 13.243 16.662 -99.200 -91.000 PHE 294 1.000 45.713 19.170 8.109 -99.200 -91.000 HIS 296 0.900 46.107 10.215 14.780 -99.200 -91.000 HIS 309 0.900 49.749 3.736 7.285 -99.200 -91.000 TYR 317 0.840 53.000 19.736 -0.703 -99.200 -91.000 PHE 328 1.000 37.945 25.183 7.688 -99.200 -91.000 TYR 329 0.840 42.573 27.908 11.779 -99.200 -91.000 TRP 333 1.040 54.570 23.220 10.658 -99.200 -91.000 TRP6 333 1.020 53.837 21.779 12.397 -99.200 -91.000 PHE 355 1.000 53.191 8.700 -3.719 -99.200 -91.000 PHE 356 1.000 58.618 8.380 -5.996 -99.200 -91.000 PHE 373 1.000 56.189 -9.968 0.297 -99.200 -91.000 HIS 375 0.900 59.114 -8.532 -10.546 -99.200 -91.000 TRP 390 1.040 64.144 7.459 -5.654 -99.200 -91.000 TRP6 390 1.020 66.261 6.835 -4.909 -99.200 -91.000 TRP 393 1.040 59.950 11.363 -10.376 -99.200 -91.000 TRP6 393 1.020 60.919 12.504 -8.556 -99.200 -91.000 TYR 402 0.840 66.808 3.234 -14.463 -99.200 -91.000 HIS 406 0.900 68.524 -0.306 -14.775 -99.200 -91.000 PHE 413 1.000 57.014 -1.122 -17.964 -99.200 -91.000 PHE 416 1.000 52.745 -5.271 -10.199 -99.200 -91.000 TYR 424 0.840 54.889 3.532 -17.561 -99.200 -91.000 TRP 427 1.040 52.642 -2.709 -21.467 -99.200 -91.000 TRP6 427 1.020 53.547 -4.830 -21.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5rubB1 ASP 2 HA -0.05 -0.03 0.14 -0.75 4.63 3.93 5rubB1 ASP 2 HB2 0.15 0.03 0.09 -0.04 2.71 2.94 5rubB1 ASP 2 HB3 -0.06 0.05 -0.04 -0.04 2.70 2.60 5rubB1 GLN 3 H 0.11 0.16 0.05 -0.55 8.47 8.25 5rubB1 GLN 3 HA 0.08 -0.03 0.36 -0.75 4.36 4.01 5rubB1 GLN 3 HB2 0.35 -0.03 0.23 -0.04 2.15 2.66 5rubB1 GLN 3 HB3 0.10 -0.06 0.11 -0.04 2.02 2.13 5rubB1 GLN 3 HG2 0.11 0.01 0.12 -0.04 2.40 2.59 5rubB1 GLN 3 HG3 0.32 0.10 0.10 -0.04 2.39 2.86 5rubB1 GLN 3 HE21 0.04 0.01 0.01 -0.04 6.97 6.99 5rubB1 GLN 3 HE22 0.09 0.07 0.03 -0.04 7.69 7.83 5rubB1 SER 4 H 0.06 0.19 0.23 -0.55 8.46 8.40 5rubB1 SER 4 HA 0.08 0.12 0.36 -0.75 4.49 4.29 5rubB1 SER 4 HB2 0.04 0.07 0.17 -0.04 3.95 4.19 5rubB1 SER 4 HB3 0.04 -0.03 0.12 -0.04 3.93 4.02 5rubB1 SER 5 H 0.05 -0.03 -0.37 -0.55 8.46 7.55 5rubB1 SER 5 HA 0.02 0.20 0.75 -0.75 4.49 4.70 5rubB1 SER 5 HB2 0.01 0.01 0.03 -0.04 3.95 3.95 5rubB1 SER 5 HB3 0.01 -0.08 0.03 -0.04 3.93 3.85 5rubB1 ARG 6 H 0.03 0.11 -0.05 -0.55 8.46 7.99 5rubB1 ARG 6 HA -0.12 0.17 0.74 -0.75 4.34 4.37 5rubB1 ARG 6 HB2 -0.11 -0.08 0.09 -0.04 1.90 1.75 5rubB1 ARG 6 HB3 -0.24 0.02 0.19 -0.04 1.80 1.73 5rubB1 ARG 6 HG2 -0.89 0.06 -0.25 -0.04 1.67 0.55 5rubB1 ARG 6 HG3 -0.29 0.00 -0.01 -0.04 1.67 1.33 5rubB1 ARG 6 HD2 -0.14 -0.02 -0.01 -0.04 3.22 3.00 5rubB1 ARG 6 HD3 -0.27 -0.01 0.01 -0.04 3.22 2.90 5rubB1 TYR 7 H 0.16 0.38 0.10 -0.55 8.29 8.38 5rubB1 TYR 7 HA 0.00 0.21 0.68 -0.75 4.56 4.70 5rubB1 TYR 7 HB2 0.01 0.05 0.05 -0.04 3.06 3.13 5rubB1 TYR 7 HB3 -0.00 0.03 0.17 -0.04 2.98 3.13 5rubB1 TYR 7 HD2 -0.00 0.26 -0.08 -0.04 7.15 7.28 5rubB1 TYR 7 HE2 -0.00 -0.10 0.09 -0.04 6.85 6.79 5rubB1 VAL 8 H 0.04 0.22 -0.66 -0.55 8.24 7.30 5rubB1 VAL 8 HA 0.06 0.12 0.89 -0.75 4.13 4.46 5rubB1 VAL 8 HB 0.05 0.18 0.08 -0.04 2.12 2.38 5rubB1 VAL 8 HG13 0.04 -0.05 -0.12 -0.04 0.97 0.80 5rubB1 VAL 8 HG23 0.06 -0.04 -0.11 -0.04 0.95 0.82 5rubB1 ASN 9 H 0.06 0.73 0.06 -0.55 8.53 8.84 5rubB1 ASN 9 HA 0.03 0.07 0.68 -0.75 4.76 4.78 5rubB1 ASN 9 HB2 0.02 0.15 -0.25 -0.04 2.88 2.76 5rubB1 ASN 9 HB3 0.04 0.01 0.10 -0.04 2.79 2.90 5rubB1 ASN 9 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.94 5rubB1 ASN 9 HD22 0.00 0.15 -0.01 -0.04 7.74 7.84 5rubB1 LEU 10 H 0.04 0.17 0.01 -0.55 8.37 8.03 5rubB1 LEU 10 HA 0.07 0.30 0.51 -0.75 4.35 4.47 5rubB1 LEU 10 HB2 0.03 -0.01 0.04 -0.04 1.64 1.65 5rubB1 LEU 10 HB3 0.03 0.04 0.15 -0.04 1.64 1.81 5rubB1 LEU 10 HG 0.03 -0.01 -0.02 -0.04 1.64 1.59 5rubB1 LEU 10 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 5rubB1 LEU 10 HD23 0.02 0.01 -0.34 -0.04 0.89 0.55 5rubB1 ALA 11 H 0.03 0.03 -0.44 -0.55 8.40 7.48 5rubB1 ALA 11 HA 0.03 0.15 0.68 -0.75 4.34 4.45 5rubB1 ALA 11 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 5rubB1 LEU 12 H 0.05 0.28 -0.17 -0.55 8.37 7.99 5rubB1 LEU 12 HA -0.01 -0.01 0.50 -0.75 4.35 4.07 5rubB1 LEU 12 HB2 0.07 0.18 0.15 -0.04 1.64 2.00 5rubB1 LEU 12 HB3 -0.09 -0.06 -0.11 -0.04 1.64 1.34 5rubB1 LEU 12 HG 0.01 -0.05 0.04 -0.04 1.64 1.60 5rubB1 LEU 12 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.83 5rubB1 LEU 12 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.76 5rubB1 LYS 13 H -0.04 0.12 0.17 -0.55 8.42 8.12 5rubB1 LYS 13 HA 0.02 0.28 0.84 -0.75 4.32 4.72 5rubB1 LYS 13 HB2 -0.01 0.02 0.16 -0.04 1.87 1.99 5rubB1 LYS 13 HB3 -0.01 -0.18 0.00 -0.04 1.79 1.57 5rubB1 LYS 13 HG2 0.01 -0.02 0.02 -0.04 1.46 1.44 5rubB1 LYS 13 HG3 0.02 0.11 -0.02 -0.04 1.46 1.53 5rubB1 LYS 13 HD2 0.01 0.29 -0.12 -0.04 1.69 1.83 5rubB1 LYS 13 HD3 -0.00 -0.07 0.04 -0.04 1.68 1.61 5rubB1 LYS 13 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 5rubB1 LYS 13 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 5rubB1 GLU 14 H 0.04 0.29 0.14 -0.55 8.60 8.51 5rubB1 GLU 14 HA -0.29 0.10 0.26 -0.75 4.29 3.60 5rubB1 GLU 14 HB2 0.20 0.09 0.10 -0.04 2.09 2.44 5rubB1 GLU 14 HB3 0.06 0.00 0.07 -0.04 1.99 2.09 5rubB1 GLU 14 HG2 0.07 -0.00 -0.08 -0.04 2.34 2.28 5rubB1 GLU 14 HG3 0.03 0.01 -0.03 -0.04 2.34 2.30 5rubB1 GLU 15 H -0.02 0.10 -0.18 -0.55 8.60 7.96 5rubB1 GLU 15 HA -0.04 0.10 0.37 -0.75 4.29 3.96 5rubB1 GLU 15 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.04 5rubB1 GLU 15 HB3 -0.01 0.07 0.05 -0.04 1.99 2.05 5rubB1 GLU 15 HG2 -0.00 0.08 0.02 -0.04 2.34 2.40 5rubB1 GLU 15 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.34 5rubB1 ASP 16 H -0.04 0.12 -0.26 -0.55 8.40 7.67 5rubB1 ASP 16 HA -0.02 0.06 0.46 -0.75 4.63 4.38 5rubB1 ASP 16 HB2 -0.05 0.07 0.13 -0.04 2.71 2.81 5rubB1 ASP 16 HB3 -0.02 0.02 0.04 -0.04 2.70 2.70 5rubB1 LEU 17 H -0.13 0.49 -0.16 -0.55 8.37 8.03 5rubB1 LEU 17 HA -0.09 0.01 0.37 -0.75 4.35 3.89 5rubB1 LEU 17 HB2 -0.29 0.07 0.10 -0.04 1.64 1.48 5rubB1 LEU 17 HB3 -0.24 0.01 -0.08 -0.04 1.64 1.29 5rubB1 LEU 17 HG -0.29 0.01 -0.17 -0.04 1.64 1.15 5rubB1 LEU 17 HD13 -0.84 -0.01 -0.20 -0.04 0.93 -0.16 5rubB1 LEU 17 HD23 -0.49 0.00 -0.12 -0.04 0.89 0.25 5rubB1 ILE 18 H -0.11 0.58 -0.12 -0.55 8.25 8.05 5rubB1 ILE 18 HA -0.04 0.03 0.45 -0.75 4.18 3.87 5rubB1 ILE 18 HB -0.14 0.05 0.17 -0.04 1.89 1.92 5rubB1 ILE 18 HG12 -0.84 -0.01 -0.03 -0.04 1.49 0.57 5rubB1 ILE 18 HG13 -0.24 0.06 0.01 -0.04 1.21 1.00 5rubB1 ILE 18 HG23 -0.22 -0.00 -0.05 -0.04 0.93 0.61 5rubB1 ILE 18 HD13 -0.21 -0.02 -0.05 -0.04 0.88 0.55 5rubB1 ALA 19 H -0.03 0.54 -0.01 -0.55 8.40 8.35 5rubB1 ALA 19 HA 0.02 0.01 0.39 -0.75 4.34 4.01 5rubB1 ALA 19 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 5rubB1 GLY 20 H 0.02 0.54 -0.30 -0.55 8.43 8.16 5rubB1 GLY 20 HA2 0.04 -0.01 0.39 -0.51 4.01 3.92 5rubB1 GLY 20 HA3 0.07 -0.03 0.30 -0.51 4.01 3.84 5rubB1 GLY 21 H 0.10 0.43 -0.26 -0.55 8.43 8.15 5rubB1 GLY 21 HA2 0.13 -0.00 0.39 -0.51 4.01 4.02 5rubB1 GLY 21 HA3 0.07 0.05 0.44 -0.51 4.01 4.06 5rubB1 GLU 22 H 0.13 0.11 -0.26 -0.55 8.60 8.04 5rubB1 GLU 22 HA -0.01 0.24 1.01 -0.75 4.29 4.78 5rubB1 GLU 22 HB2 -0.16 -0.08 0.24 -0.04 2.09 2.05 5rubB1 GLU 22 HB3 -0.03 0.07 0.04 -0.04 1.99 2.03 5rubB1 GLU 22 HG2 0.05 0.09 -0.18 -0.04 2.34 2.27 5rubB1 GLU 22 HG3 -0.00 -0.04 -0.05 -0.04 2.34 2.21 5rubB1 HIS 23 H 0.17 0.20 -0.05 -0.55 8.41 8.19 5rubB1 HIS 23 HA 0.12 0.27 1.01 -0.75 4.63 5.26 5rubB1 HIS 23 HB2 0.06 -0.05 -0.14 -0.04 3.26 3.09 5rubB1 HIS 23 HB3 0.11 0.03 -0.30 -0.04 3.20 3.00 5rubB1 HIS 23 HD2 0.09 0.02 -0.58 -0.04 6.97 6.45 5rubB1 HIS 23 HE1 0.02 -0.08 -0.23 -0.04 7.75 7.42 5rubB1 VAL 24 H 0.27 0.79 0.27 -0.55 8.24 9.02 5rubB1 VAL 24 HA 0.13 0.24 0.78 -0.75 4.13 4.53 5rubB1 VAL 24 HB 0.16 -0.00 0.11 -0.04 2.12 2.35 5rubB1 VAL 24 HG13 0.25 0.02 -0.14 -0.04 0.97 1.06 5rubB1 VAL 24 HG23 -0.33 -0.02 0.01 -0.04 0.95 0.58 5rubB1 LEU 25 H 0.16 0.38 0.34 -0.55 8.37 8.70 5rubB1 LEU 25 HA 0.33 0.37 1.07 -0.75 4.35 5.37 5rubB1 LEU 25 HB2 -0.38 -0.11 0.02 -0.04 1.64 1.13 5rubB1 LEU 25 HB3 0.26 0.02 -0.01 -0.04 1.64 1.87 5rubB1 LEU 25 HG 0.17 0.10 -0.22 -0.04 1.64 1.65 5rubB1 LEU 25 HD13 -0.13 -0.03 -0.12 -0.04 0.93 0.61 5rubB1 LEU 25 HD23 -0.03 -0.00 -0.24 -0.04 0.89 0.58 5rubB1 CYS 26 H 0.38 0.61 0.38 -0.55 8.50 9.32 5rubB1 CYS 26 HA 0.27 0.19 1.08 -0.75 4.58 5.36 5rubB1 CYS 26 HB2 0.16 0.00 0.03 -0.04 2.97 3.11 5rubB1 CYS 26 HB3 -0.18 0.03 0.13 -0.04 2.97 2.92 5rubB1 ALA 27 H 0.09 0.61 0.37 -0.55 8.40 8.93 5rubB1 ALA 27 HA -0.09 0.18 0.94 -0.75 4.34 4.61 5rubB1 ALA 27 HB3 -0.37 -0.02 -0.04 -0.04 1.41 0.94 5rubB1 TYR 28 H -0.00 0.58 0.37 -0.55 8.29 8.68 5rubB1 TYR 28 HA 0.11 0.23 1.18 -0.75 4.56 5.33 5rubB1 TYR 28 HB2 -0.15 -0.03 0.01 -0.04 3.06 2.85 5rubB1 TYR 28 HB3 -0.06 0.01 -0.17 -0.04 2.98 2.72 5rubB1 TYR 28 HD2 0.08 0.05 -0.26 -0.04 7.15 6.97 5rubB1 TYR 28 HE2 0.31 0.07 -0.08 -0.04 6.85 7.11 5rubB1 ILE 29 H 0.20 0.76 0.31 -0.55 8.25 8.98 5rubB1 ILE 29 HA 0.01 0.32 0.90 -0.75 4.18 4.66 5rubB1 ILE 29 HB 0.09 -0.02 0.20 -0.04 1.89 2.11 5rubB1 ILE 29 HG12 -0.96 -0.08 -0.06 -0.04 1.49 0.36 5rubB1 ILE 29 HG13 -0.27 -0.01 -0.01 -0.04 1.21 0.88 5rubB1 ILE 29 HG23 0.13 0.01 -0.10 -0.04 0.93 0.93 5rubB1 ILE 29 HD13 -0.10 0.04 -0.04 -0.04 0.88 0.74 5rubB1 MET 30 H 0.11 0.57 0.18 -0.55 8.47 8.77 5rubB1 MET 30 HA 0.07 0.34 1.03 -0.75 4.52 5.20 5rubB1 MET 30 HB2 -0.20 -0.07 -0.12 -0.04 2.15 1.72 5rubB1 MET 30 HB3 -0.14 -0.08 -0.07 -0.04 2.03 1.70 5rubB1 MET 30 HG2 -0.32 0.13 -0.02 -0.04 2.63 2.38 5rubB1 MET 30 HG3 -0.73 -0.03 -0.14 -0.04 2.56 1.62 5rubB1 MET 30 HE3 -0.71 -0.04 -0.24 -0.04 2.10 1.06 5rubB1 LYS 31 H -0.31 0.72 0.31 -0.55 8.42 8.58 5rubB1 LYS 31 HA -0.04 0.18 0.95 -0.75 4.32 4.66 5rubB1 LYS 31 HB2 -0.56 0.01 -0.02 -0.04 1.87 1.26 5rubB1 LYS 31 HB3 -0.97 -0.09 0.06 -0.04 1.79 0.75 5rubB1 LYS 31 HG2 -0.10 0.21 0.08 -0.04 1.46 1.61 5rubB1 LYS 31 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.40 5rubB1 LYS 31 HD2 -0.23 -0.06 -0.11 -0.04 1.69 1.24 5rubB1 LYS 31 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 5rubB1 LYS 31 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 5rubB1 LYS 31 HE3 0.10 0.02 -0.03 -0.04 2.99 3.03 5rubB1 PRO 32 HA -0.16 0.06 0.86 -0.51 4.44 4.69 5rubB1 PRO 32 HB2 0.01 0.13 -0.01 -0.04 2.28 2.37 5rubB1 PRO 32 HB3 -0.19 -0.07 0.00 -0.04 2.02 1.72 5rubB1 PRO 32 HG2 0.05 0.08 0.01 -0.04 2.03 2.13 5rubB1 PRO 32 HG3 -0.25 -0.07 0.00 -0.04 2.03 1.68 5rubB1 PRO 32 HD2 0.03 0.09 0.24 -0.04 3.68 4.00 5rubB1 PRO 32 HD3 0.01 0.19 0.24 -0.04 3.65 4.05 5rubB1 LYS 33 H -0.07 0.83 0.16 -0.55 8.42 8.78 5rubB1 LYS 33 HA 0.02 0.03 0.41 -0.75 4.32 4.03 5rubB1 LYS 33 HB2 0.03 0.03 -0.05 -0.04 1.87 1.84 5rubB1 LYS 33 HB3 0.24 0.04 -0.07 -0.04 1.79 1.96 5rubB1 LYS 33 HG2 0.06 -0.06 0.02 -0.04 1.46 1.44 5rubB1 LYS 33 HG3 0.01 -0.04 -0.06 -0.04 1.46 1.32 5rubB1 LYS 33 HD2 -0.03 -0.00 -0.40 -0.04 1.69 1.22 5rubB1 LYS 33 HD3 0.04 0.09 -0.00 -0.04 1.68 1.76 5rubB1 LYS 33 HE2 0.01 0.07 -0.08 -0.04 2.99 2.95 5rubB1 LYS 33 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 5rubB1 ALA 34 H 0.06 0.10 0.13 -0.55 8.40 8.14 5rubB1 ALA 34 HA 0.03 0.00 0.35 -0.75 4.34 3.97 5rubB1 ALA 34 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 5rubB1 GLY 35 H -0.01 0.11 0.17 -0.55 8.43 8.15 5rubB1 GLY 35 HA2 -0.08 -0.05 0.36 -0.51 4.01 3.72 5rubB1 GLY 35 HA3 -0.20 0.14 0.68 -0.51 4.01 4.12 5rubB1 TYR 36 H 0.14 0.58 -0.13 -0.55 8.29 8.33 5rubB1 TYR 36 HA -0.02 0.11 0.84 -0.75 4.56 4.74 5rubB1 TYR 36 HB2 -0.04 0.08 0.04 -0.04 3.06 3.09 5rubB1 TYR 36 HB3 -0.03 -0.07 0.06 -0.04 2.98 2.90 5rubB1 TYR 36 HD2 -0.03 0.17 -0.06 -0.04 7.15 7.19 5rubB1 TYR 36 HE2 -0.02 0.00 -0.07 -0.04 6.85 6.71 5rubB1 GLY 37 H 0.10 0.12 0.16 -0.55 8.43 8.26 5rubB1 GLY 37 HA2 0.07 0.10 0.50 -0.51 4.01 4.17 5rubB1 GLY 37 HA3 0.06 0.00 0.32 -0.51 4.01 3.88 5rubB1 TYR 38 H 0.16 0.17 0.19 -0.55 8.29 8.26 5rubB1 TYR 38 HA -0.01 0.18 0.39 -0.75 4.56 4.37 5rubB1 TYR 38 HB2 -0.01 0.07 0.19 -0.04 3.06 3.27 5rubB1 TYR 38 HB3 -0.02 -0.07 0.12 -0.04 2.98 2.97 5rubB1 TYR 38 HD2 -0.04 -0.00 -0.08 -0.04 7.15 6.99 5rubB1 TYR 38 HE2 -0.07 0.15 -0.00 -0.04 6.85 6.89 5rubB1 VAL 39 H 0.13 0.11 -0.04 -0.55 8.24 7.90 5rubB1 VAL 39 HA 0.07 0.12 0.35 -0.75 4.13 3.91 5rubB1 VAL 39 HB 0.06 -0.03 0.04 -0.04 2.12 2.15 5rubB1 VAL 39 HG13 0.04 0.03 -0.08 -0.04 0.97 0.92 5rubB1 VAL 39 HG23 0.08 0.01 0.02 -0.04 0.95 1.02 5rubB1 ALA 40 H 0.03 0.04 -0.36 -0.55 8.40 7.57 5rubB1 ALA 40 HA 0.03 0.08 0.47 -0.75 4.34 4.16 5rubB1 ALA 40 HB3 0.04 0.05 0.09 -0.04 1.41 1.55 5rubB1 THR 41 H -0.05 0.47 -0.14 -0.55 8.28 8.01 5rubB1 THR 41 HA -0.03 0.06 0.34 -0.75 4.39 4.00 5rubB1 THR 41 HB -0.28 0.10 -0.02 -0.04 4.32 4.08 5rubB1 THR 41 HG23 -0.18 -0.02 -0.24 -0.04 1.22 0.73 5rubB1 ALA 42 H -0.18 0.42 -0.21 -0.55 8.40 7.89 5rubB1 ALA 42 HA -0.19 0.07 0.41 -0.75 4.34 3.87 5rubB1 ALA 42 HB3 -0.17 0.03 0.03 -0.04 1.41 1.26 5rubB1 ALA 43 H -0.01 0.38 -0.35 -0.55 8.40 7.88 5rubB1 ALA 43 HA 0.05 0.05 0.24 -0.75 4.34 3.93 5rubB1 ALA 43 HB3 0.08 0.06 -0.11 -0.04 1.41 1.40 5rubB1 HIS 44 H 0.06 0.36 -0.26 -0.55 8.41 8.03 5rubB1 HIS 44 HA -0.15 -0.02 0.41 -0.75 4.63 4.11 5rubB1 HIS 44 HB2 -0.08 0.40 0.12 -0.04 3.26 3.67 5rubB1 HIS 44 HB3 -0.09 0.00 0.11 -0.04 3.20 3.18 5rubB1 HIS 44 HD2 -0.12 -0.05 0.08 -0.04 6.97 6.83 5rubB1 HIS 44 HE1 -0.11 -0.11 -0.00 -0.04 7.75 7.49 5rubB1 PHE 45 H 0.03 0.39 -0.32 -0.55 8.34 7.88 5rubB1 PHE 45 HA -0.32 0.03 0.42 -0.75 4.62 4.00 5rubB1 PHE 45 HB2 -0.25 -0.00 0.05 -0.04 3.15 2.92 5rubB1 PHE 45 HB3 -0.22 0.05 0.11 -0.04 3.06 2.97 5rubB1 PHE 45 HD2 -0.24 -0.03 -0.25 -0.04 7.28 6.72 5rubB1 PHE 45 HE2 -0.46 0.01 -0.14 -0.04 7.38 6.75 5rubB1 PHE 45 HZ -0.50 0.05 -0.17 -0.04 7.32 6.66 5rubB1 ALA 46 H 0.02 0.60 -0.17 -0.55 8.40 8.30 5rubB1 ALA 46 HA -0.04 0.06 0.27 -0.75 4.34 3.87 5rubB1 ALA 46 HB3 -0.01 0.03 -0.12 -0.04 1.41 1.26 5rubB1 ALA 47 H -0.36 0.42 -0.32 -0.55 8.40 7.59 5rubB1 ALA 47 HA -0.85 -0.08 0.47 -0.75 4.34 3.13 5rubB1 ALA 47 HB3 -0.58 0.07 0.12 -0.04 1.41 0.97 5rubB1 GLU 48 H -0.30 0.82 0.02 -0.55 8.60 8.59 5rubB1 GLU 48 HA -0.17 -0.05 0.28 -0.75 4.29 3.60 5rubB1 GLU 48 HB2 -0.44 0.11 0.12 -0.04 2.09 1.84 5rubB1 GLU 48 HB3 -0.39 0.06 -0.11 -0.04 1.99 1.51 5rubB1 GLU 48 HG2 -0.24 -0.04 -0.04 -0.04 2.34 1.98 5rubB1 GLU 48 HG3 -0.18 -0.03 0.10 -0.04 2.34 2.20 5rubB1 SER 49 H -0.23 0.12 -0.99 -0.55 8.46 6.81 5rubB1 SER 49 HA -0.17 0.08 0.84 -0.75 4.49 4.48 5rubB1 SER 49 HB2 0.02 -0.06 -0.01 -0.04 3.95 3.86 5rubB1 SER 49 HB3 0.11 0.17 0.13 -0.04 3.93 4.30 5rubB1 SER 50 H -0.11 0.30 -0.15 -0.55 8.46 7.95 5rubB1 SER 50 HA -0.01 0.24 0.99 -0.75 4.49 4.95 5rubB1 SER 50 HB2 0.05 0.15 0.25 -0.04 3.95 4.35 5rubB1 SER 50 HB3 0.05 0.06 0.07 -0.04 3.93 4.07 5rubB1 THR 51 H 0.08 0.09 0.23 -0.55 8.28 8.12 5rubB1 THR 51 HA 0.01 0.19 0.66 -0.75 4.39 4.51 5rubB1 THR 51 HB 0.07 -0.02 0.16 -0.04 4.32 4.50 5rubB1 THR 51 HG23 0.04 0.03 -0.14 -0.04 1.22 1.11 5rubB1 GLY 52 H -0.06 0.36 -0.49 -0.55 8.43 7.70 5rubB1 GLY 52 HA2 -0.13 -0.04 -0.22 -0.51 4.01 3.10 5rubB1 GLY 52 HA3 -0.06 0.07 -0.02 -0.51 4.01 3.50 5rubB1 THR 64 HA -0.02 -0.02 0.10 -0.75 4.39 3.70 5rubB1 THR 64 HB 0.06 -0.00 0.04 -0.04 4.32 4.38 5rubB1 THR 64 HG23 0.17 -0.06 -0.02 -0.04 1.22 1.27 5rubB1 ARG 65 H 0.17 0.11 -0.05 -0.55 8.46 8.14 5rubB1 ARG 65 HA 0.18 0.19 0.74 -0.75 4.34 4.69 5rubB1 ARG 65 HB2 0.10 -0.07 0.13 -0.04 1.90 2.01 5rubB1 ARG 65 HB3 -0.02 0.03 0.35 -0.04 1.80 2.11 5rubB1 ARG 65 HG2 -1.40 -0.04 -0.12 -0.04 1.67 0.07 5rubB1 ARG 65 HG3 -0.25 -0.05 0.06 -0.04 1.67 1.38 5rubB1 ARG 65 HD2 -0.15 0.18 0.10 -0.04 3.22 3.31 5rubB1 ARG 65 HD3 -0.48 -0.09 0.24 -0.04 3.22 2.85 5rubB1 GLY 66 H 0.08 0.31 -0.64 -0.55 8.43 7.63 5rubB1 GLY 66 HA2 0.01 0.13 0.62 -0.51 4.01 4.27 5rubB1 GLY 66 HA3 0.01 -0.05 0.33 -0.51 4.01 3.79 5rubB1 VAL 67 H 0.01 -0.03 0.18 -0.55 8.24 7.86 5rubB1 VAL 67 HA 0.01 0.17 0.65 -0.75 4.13 4.20 5rubB1 VAL 67 HB 0.00 -0.07 -0.05 -0.04 2.12 1.96 5rubB1 VAL 67 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.88 5rubB1 VAL 67 HG23 -0.01 0.04 -0.18 -0.04 0.95 0.76 5rubB1 ASP 68 H 0.02 -0.21 0.19 -0.55 8.40 7.85 5rubB1 ASP 68 HA 0.14 -0.03 0.61 -0.75 4.63 4.59 5rubB1 ASP 68 HB2 -0.03 -0.04 0.40 -0.04 2.71 3.00 5rubB1 ASP 68 HB3 0.02 0.19 0.17 -0.04 2.70 3.04 5rubB1 ALA 69 H 0.14 0.02 0.16 -0.55 8.40 8.17 5rubB1 ALA 69 HA -0.00 0.27 0.63 -0.75 4.34 4.48 5rubB1 ALA 69 HB3 -0.28 0.02 -0.03 -0.04 1.41 1.09 5rubB1 LEU 70 H 0.03 0.59 0.29 -0.55 8.37 8.74 5rubB1 LEU 70 HA 0.10 0.32 0.89 -0.75 4.35 4.91 5rubB1 LEU 70 HB2 0.06 -0.06 0.03 -0.04 1.64 1.63 5rubB1 LEU 70 HB3 0.06 -0.05 -0.21 -0.04 1.64 1.41 5rubB1 LEU 70 HG 0.06 0.10 -0.28 -0.04 1.64 1.48 5rubB1 LEU 70 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 5rubB1 LEU 70 HD23 0.00 -0.04 -0.14 -0.04 0.89 0.68 5rubB1 VAL 71 H 0.08 0.69 0.27 -0.55 8.24 8.73 5rubB1 VAL 71 HA 0.00 0.20 0.73 -0.75 4.13 4.31 5rubB1 VAL 71 HB 0.04 -0.05 0.20 -0.04 2.12 2.27 5rubB1 VAL 71 HG13 -0.01 -0.03 -0.10 -0.04 0.97 0.79 5rubB1 VAL 71 HG23 0.01 0.00 -0.19 -0.04 0.95 0.73 5rubB1 TYR 72 H -0.17 0.46 0.28 -0.55 8.29 8.30 5rubB1 TYR 72 HA 0.01 0.23 0.78 -0.75 4.56 4.83 5rubB1 TYR 72 HB2 -0.00 0.04 0.07 -0.04 3.06 3.13 5rubB1 TYR 72 HB3 -0.01 0.01 -0.10 -0.04 2.98 2.84 5rubB1 TYR 72 HD2 0.03 0.05 -0.18 -0.04 7.15 7.01 5rubB1 TYR 72 HE2 0.10 0.01 -0.27 -0.04 6.85 6.64 5rubB1 GLU 73 H -0.31 0.31 0.15 -0.55 8.60 8.21 5rubB1 GLU 73 HA -0.05 0.11 0.68 -0.75 4.29 4.27 5rubB1 GLU 73 HB2 -0.18 0.05 -0.35 -0.04 2.09 1.57 5rubB1 GLU 73 HB3 -0.31 -0.07 -0.02 -0.04 1.99 1.55 5rubB1 GLU 73 HG2 -0.06 0.00 -0.06 -0.04 2.34 2.18 5rubB1 GLU 73 HG3 0.00 0.06 0.11 -0.04 2.34 2.48 5rubB1 VAL 74 H -0.05 0.31 0.23 -0.55 8.24 8.19 5rubB1 VAL 74 HA -0.01 0.39 0.86 -0.75 4.13 4.61 5rubB1 VAL 74 HB 0.01 -0.03 0.02 -0.04 2.12 2.07 5rubB1 VAL 74 HG13 -0.02 -0.04 -0.19 -0.04 0.97 0.69 5rubB1 VAL 74 HG23 0.12 0.01 -0.12 -0.04 0.95 0.92 5rubB1 ASP 75 H -0.19 0.55 0.01 -0.55 8.40 8.22 5rubB1 ASP 75 HA -0.13 0.08 0.72 -0.75 4.63 4.55 5rubB1 ASP 75 HB2 -0.07 0.16 -0.03 -0.04 2.71 2.73 5rubB1 ASP 75 HB3 -0.10 0.02 0.12 -0.04 2.70 2.70 5rubB1 GLU 76 H -0.26 0.21 0.12 -0.55 8.60 8.13 5rubB1 GLU 76 HA -1.08 0.18 0.62 -0.75 4.29 3.25 5rubB1 GLU 76 HB2 -0.22 0.09 0.03 -0.04 2.09 1.95 5rubB1 GLU 76 HB3 -0.50 -0.02 0.14 -0.04 1.99 1.57 5rubB1 GLU 76 HG2 -0.17 -0.11 0.20 -0.04 2.34 2.23 5rubB1 GLU 76 HG3 -0.10 0.07 0.07 -0.04 2.34 2.33 5rubB1 ALA 77 H -0.15 0.03 -0.08 -0.55 8.40 7.66 5rubB1 ALA 77 HA -0.07 0.16 0.52 -0.75 4.34 4.20 5rubB1 ALA 77 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 5rubB1 ARG 78 H -0.10 -0.04 -0.25 -0.55 8.46 7.51 5rubB1 ARG 78 HA -0.02 0.23 0.61 -0.75 4.34 4.40 5rubB1 ARG 78 HB2 -0.04 -0.01 -0.03 -0.04 1.90 1.79 5rubB1 ARG 78 HB3 -0.00 0.06 0.12 -0.04 1.80 1.94 5rubB1 ARG 78 HG2 -0.02 0.00 -0.08 -0.04 1.67 1.53 5rubB1 ARG 78 HG3 -0.04 -0.09 0.02 -0.04 1.67 1.52 5rubB1 ARG 78 HD2 0.02 0.05 0.00 -0.04 3.22 3.25 5rubB1 ARG 78 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 5rubB1 GLU 79 H -0.15 0.11 -0.53 -0.55 8.60 7.49 5rubB1 GLU 79 HA -0.02 0.05 0.35 -0.75 4.29 3.92 5rubB1 GLU 79 HB2 0.08 0.12 -0.07 -0.04 2.09 2.18 5rubB1 GLU 79 HB3 0.16 -0.05 0.12 -0.04 1.99 2.18 5rubB1 GLU 79 HG2 0.12 0.02 0.04 -0.04 2.34 2.48 5rubB1 GLU 79 HG3 0.05 0.04 -0.14 -0.04 2.34 2.24 5rubB1 LEU 80 H -0.12 0.40 -0.03 -0.55 8.37 8.07 5rubB1 LEU 80 HA -0.04 0.39 1.01 -0.75 4.35 4.96 5rubB1 LEU 80 HB2 -0.07 0.09 -0.10 -0.04 1.64 1.52 5rubB1 LEU 80 HB3 -0.09 -0.16 0.08 -0.04 1.64 1.43 5rubB1 LEU 80 HG -0.19 -0.02 -0.43 -0.04 1.64 0.96 5rubB1 LEU 80 HD13 -0.50 0.05 -0.08 -0.04 0.93 0.35 5rubB1 LEU 80 HD23 -0.08 -0.02 -0.15 -0.04 0.89 0.60 5rubB1 THR 81 H -0.00 0.64 0.33 -0.55 8.28 8.70 5rubB1 THR 81 HA 0.01 0.16 1.03 -0.75 4.39 4.84 5rubB1 THR 81 HB -0.12 0.01 0.02 -0.04 4.32 4.19 5rubB1 THR 81 HG23 -0.13 -0.01 -0.17 -0.04 1.22 0.87 5rubB1 LYS 82 H -0.15 0.55 0.33 -0.55 8.42 8.59 5rubB1 LYS 82 HA 0.01 0.33 1.15 -0.75 4.32 5.06 5rubB1 LYS 82 HB2 -0.72 -0.09 0.13 -0.04 1.87 1.15 5rubB1 LYS 82 HB3 -0.35 0.04 -0.03 -0.04 1.79 1.41 5rubB1 LYS 82 HG2 -0.19 0.01 -0.06 -0.04 1.46 1.17 5rubB1 LYS 82 HG3 -0.25 -0.06 -0.28 -0.04 1.46 0.84 5rubB1 LYS 82 HD2 -0.17 -0.04 -0.11 -0.04 1.69 1.33 5rubB1 LYS 82 HD3 0.04 0.00 -0.12 -0.04 1.68 1.57 5rubB1 LYS 82 HE2 -0.25 -0.00 -0.13 -0.04 2.99 2.56 5rubB1 LYS 82 HE3 -0.24 -0.00 -0.12 -0.04 2.99 2.58 5rubB1 ILE 83 H 0.25 0.52 0.33 -0.55 8.25 8.80 5rubB1 ILE 83 HA 0.09 0.25 1.03 -0.75 4.18 4.80 5rubB1 ILE 83 HB 0.37 0.00 -0.02 -0.04 1.89 2.20 5rubB1 ILE 83 HG12 0.03 0.02 -0.28 -0.04 1.49 1.22 5rubB1 ILE 83 HG13 0.09 -0.16 -0.57 -0.04 1.21 0.54 5rubB1 ILE 83 HG23 -0.46 0.01 -0.36 -0.04 0.93 0.07 5rubB1 ILE 83 HD13 0.16 0.02 -0.22 -0.04 0.88 0.79 5rubB1 ALA 84 H 0.16 0.81 0.32 -0.55 8.40 9.15 5rubB1 ALA 84 HA 0.28 0.19 0.88 -0.75 4.34 4.94 5rubB1 ALA 84 HB3 -0.01 -0.02 0.00 -0.04 1.41 1.34 5rubB1 TYR 85 H 0.48 0.80 0.25 -0.55 8.29 9.26 5rubB1 TYR 85 HA 0.19 0.18 0.82 -0.75 4.56 4.99 5rubB1 TYR 85 HB2 0.40 -0.06 0.11 -0.04 3.06 3.47 5rubB1 TYR 85 HB3 0.16 0.09 -0.06 -0.04 2.98 3.13 5rubB1 TYR 85 HD2 0.12 0.09 -0.14 -0.04 7.15 7.19 5rubB1 TYR 85 HE2 0.17 0.07 -0.17 -0.04 6.85 6.88 5rubB1 PRO 86 HA -0.27 0.21 0.61 -0.51 4.44 4.48 5rubB1 PRO 86 HB2 -0.01 -0.08 0.04 -0.04 2.28 2.19 5rubB1 PRO 86 HB3 -0.10 0.08 0.09 -0.04 2.02 2.04 5rubB1 PRO 86 HG2 0.07 -0.08 -0.42 -0.04 2.03 1.56 5rubB1 PRO 86 HG3 0.18 0.21 0.06 -0.04 2.03 2.44 5rubB1 PRO 86 HD2 0.11 0.08 -0.03 -0.04 3.68 3.81 5rubB1 PRO 86 HD3 0.17 0.27 0.19 -0.04 3.65 4.25 5rubB1 VAL 87 H -0.09 0.56 0.31 -0.55 8.24 8.47 5rubB1 VAL 87 HA 0.19 0.07 0.34 -0.75 4.13 3.97 5rubB1 VAL 87 HB -0.10 0.01 -0.00 -0.04 2.12 1.99 5rubB1 VAL 87 HG13 -0.09 -0.00 -0.22 -0.04 0.97 0.62 5rubB1 VAL 87 HG23 -0.03 0.06 0.00 -0.04 0.95 0.93 5rubB1 ALA 88 H -0.02 0.09 -0.29 -0.55 8.40 7.63 5rubB1 ALA 88 HA 0.00 0.10 0.45 -0.75 4.34 4.14 5rubB1 ALA 88 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 5rubB1 LEU 89 H -0.07 0.36 -0.39 -0.55 8.37 7.72 5rubB1 LEU 89 HA -0.13 0.02 0.32 -0.75 4.35 3.81 5rubB1 LEU 89 HB2 -0.57 0.09 -0.03 -0.04 1.64 1.08 5rubB1 LEU 89 HB3 -0.39 -0.04 0.01 -0.04 1.64 1.17 5rubB1 LEU 89 HG -0.06 -0.00 0.03 -0.04 1.64 1.57 5rubB1 LEU 89 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 5rubB1 LEU 89 HD23 -0.06 0.09 0.04 -0.04 0.89 0.92 5rubB1 PHE 90 H 0.00 0.37 -0.41 -0.55 8.34 7.75 5rubB1 PHE 90 HA -0.02 -0.04 0.57 -0.75 4.62 4.38 5rubB1 PHE 90 HB2 -0.25 0.14 0.07 -0.04 3.15 3.07 5rubB1 PHE 90 HB3 0.08 -0.04 0.00 -0.04 3.06 3.06 5rubB1 PHE 90 HD2 -0.13 -0.01 -0.10 -0.04 7.28 7.00 5rubB1 PHE 90 HE2 -0.15 0.02 -0.12 -0.04 7.38 7.09 5rubB1 PHE 90 HZ -0.36 -0.01 -0.08 -0.04 7.32 6.83 5rubB1 ASP 91 H 0.11 -0.03 0.18 -0.55 8.40 8.11 5rubB1 ASP 91 HA 0.03 0.12 0.52 -0.75 4.63 4.55 5rubB1 ASP 91 HB2 0.02 0.05 0.14 -0.04 2.71 2.88 5rubB1 ASP 91 HB3 0.06 -0.16 0.07 -0.04 2.70 2.63 5rubB1 ARG 92 H 0.02 0.26 0.19 -0.55 8.46 8.37 5rubB1 ARG 92 HA -0.01 0.18 0.47 -0.75 4.34 4.22 5rubB1 ARG 92 HB2 -0.02 0.11 -0.29 -0.04 1.90 1.66 5rubB1 ARG 92 HB3 0.05 0.09 -0.50 -0.04 1.80 1.40 5rubB1 ARG 92 HG2 0.01 -0.12 -0.11 -0.04 1.67 1.41 5rubB1 ARG 92 HG3 -0.00 0.10 -0.13 -0.04 1.67 1.60 5rubB1 ARG 92 HD2 0.02 -0.07 -0.06 -0.04 3.22 3.07 5rubB1 ARG 92 HD3 0.03 0.06 -0.07 -0.04 3.22 3.20 5rubB1 ASN 93 H -0.03 0.73 0.09 -0.55 8.53 8.77 5rubB1 ASN 93 HA -0.01 0.02 0.57 -0.75 4.76 4.58 5rubB1 ASN 93 HB2 -0.03 -0.13 0.13 -0.04 2.88 2.81 5rubB1 ASN 93 HB3 -0.02 -0.24 0.09 -0.04 2.79 2.59 5rubB1 ASN 93 HD21 -0.03 0.07 -0.01 -0.04 7.03 7.02 5rubB1 ASN 93 HD22 -0.03 -0.08 0.02 -0.04 7.74 7.61 5rubB1 ILE 94 H -0.01 0.11 0.24 -0.55 8.25 8.05 5rubB1 ILE 94 HA -0.00 0.21 0.53 -0.75 4.18 4.15 5rubB1 ILE 94 HB -0.00 0.04 0.09 -0.04 1.89 1.97 5rubB1 ILE 94 HG12 -0.00 -0.05 0.11 -0.04 1.49 1.50 5rubB1 ILE 94 HG13 -0.00 0.04 -0.16 -0.04 1.21 1.05 5rubB1 ILE 94 HG23 -0.00 0.02 0.04 -0.04 0.93 0.95 5rubB1 ILE 94 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.84 5rubB1 THR 95 H -0.01 -0.07 0.02 -0.55 8.28 7.68 5rubB1 THR 95 HA -0.01 0.16 0.51 -0.75 4.39 4.29 5rubB1 THR 95 HB -0.01 0.09 -0.00 -0.04 4.32 4.36 5rubB1 THR 95 HG23 -0.00 -0.00 0.03 -0.04 1.22 1.20 5rubB1 ASP 96 H -0.02 -0.11 -0.13 -0.55 8.40 7.59 5rubB1 ASP 96 HA -0.01 0.23 0.68 -0.75 4.63 4.77 5rubB1 ASP 96 HB2 -0.02 0.10 0.11 -0.04 2.71 2.86 5rubB1 ASP 96 HB3 -0.02 0.01 -0.20 -0.04 2.70 2.45 5rubB1 GLY 97 H -0.02 0.15 -0.17 -0.55 8.43 7.85 5rubB1 GLY 97 HA2 -0.02 0.15 0.31 -0.51 4.01 3.95 5rubB1 GLY 97 HA3 -0.02 0.09 0.40 -0.51 4.01 3.98 5rubB1 LYS 98 H -0.05 -0.13 -0.28 -0.55 8.42 7.40 5rubB1 LYS 98 HA -0.11 0.22 0.57 -0.75 4.32 4.24 5rubB1 LYS 98 HB2 -0.09 -0.21 0.04 -0.04 1.87 1.57 5rubB1 LYS 98 HB3 -0.15 0.34 0.19 -0.04 1.79 2.14 5rubB1 LYS 98 HG2 -0.05 -0.11 -0.06 -0.04 1.46 1.20 5rubB1 LYS 98 HG3 -0.05 -0.03 -0.01 -0.04 1.46 1.33 5rubB1 LYS 98 HD2 -0.07 0.23 -0.11 -0.04 1.69 1.70 5rubB1 LYS 98 HD3 -0.06 -0.04 -0.04 -0.04 1.68 1.50 5rubB1 LYS 98 HE2 -0.03 -0.11 -0.01 -0.04 2.99 2.80 5rubB1 LYS 98 HE3 -0.02 0.08 -0.05 -0.04 2.99 2.95 5rubB1 ALA 99 H -0.36 0.46 0.16 -0.55 8.40 8.11 5rubB1 ALA 99 HA -0.19 0.16 0.52 -0.75 4.34 4.07 5rubB1 ALA 99 HB3 -1.16 0.01 -0.05 -0.04 1.41 0.17 5rubB1 MET 100 H -0.11 0.35 0.17 -0.55 8.47 8.33 5rubB1 MET 100 HA 0.00 0.17 0.78 -0.75 4.52 4.72 5rubB1 MET 100 HB2 0.05 -0.20 0.06 -0.04 2.15 2.01 5rubB1 MET 100 HB3 -0.00 0.16 -0.10 -0.04 2.03 2.05 5rubB1 MET 100 HG2 0.03 0.27 -0.13 -0.04 2.63 2.76 5rubB1 MET 100 HG3 0.10 -0.33 0.03 -0.04 2.56 2.32 5rubB1 MET 100 HE3 0.01 0.03 -0.27 -0.04 2.10 1.83 5rubB1 ILE 101 H 0.16 0.25 0.12 -0.55 8.25 8.23 5rubB1 ILE 101 HA 0.29 0.17 0.54 -0.75 4.18 4.42 5rubB1 ILE 101 HB 0.15 0.10 0.07 -0.04 1.89 2.16 5rubB1 ILE 101 HG12 0.02 0.03 -0.06 -0.04 1.49 1.44 5rubB1 ILE 101 HG13 0.12 -0.07 0.01 -0.04 1.21 1.23 5rubB1 ILE 101 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.85 5rubB1 ILE 101 HD13 -0.27 0.04 -0.03 -0.04 0.88 0.58 5rubB1 ALA 102 H 0.10 0.09 -0.14 -0.55 8.40 7.90 5rubB1 ALA 102 HA 0.07 0.08 0.41 -0.75 4.34 4.15 5rubB1 ALA 102 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 5rubB1 SER 103 H 0.13 0.17 -0.35 -0.55 8.46 7.86 5rubB1 SER 103 HA 0.07 0.07 0.41 -0.75 4.49 4.29 5rubB1 SER 103 HB2 0.09 -0.01 0.09 -0.04 3.95 4.08 5rubB1 SER 103 HB3 0.21 0.20 0.15 -0.04 3.93 4.45 5rubB1 PHE 104 H 0.35 0.21 -0.21 -0.55 8.34 8.14 5rubB1 PHE 104 HA 0.33 0.05 0.36 -0.75 4.62 4.60 5rubB1 PHE 104 HB2 0.11 0.03 0.08 -0.04 3.15 3.33 5rubB1 PHE 104 HB3 0.01 0.04 0.14 -0.04 3.06 3.21 5rubB1 PHE 104 HD2 -0.30 0.01 -0.14 -0.04 7.28 6.82 5rubB1 PHE 104 HE2 -0.46 -0.00 -0.14 -0.04 7.38 6.74 5rubB1 PHE 104 HZ -0.95 -0.03 -0.13 -0.04 7.32 6.17 5rubB1 LEU 105 H 0.15 0.49 -0.25 -0.55 8.37 8.21 5rubB1 LEU 105 HA -0.10 0.06 0.38 -0.75 4.35 3.93 5rubB1 LEU 105 HB2 0.06 0.07 0.11 -0.04 1.64 1.84 5rubB1 LEU 105 HB3 0.04 -0.01 -0.12 -0.04 1.64 1.51 5rubB1 LEU 105 HG 0.15 0.07 -0.05 -0.04 1.64 1.77 5rubB1 LEU 105 HD13 0.07 -0.04 -0.10 -0.04 0.93 0.82 5rubB1 LEU 105 HD23 0.00 0.00 -0.10 -0.04 0.89 0.76 5rubB1 THR 106 H 0.01 0.51 -0.07 -0.55 8.28 8.19 5rubB1 THR 106 HA -0.03 -0.02 0.47 -0.75 4.39 4.06 5rubB1 THR 106 HB -0.02 0.08 0.15 -0.04 4.32 4.49 5rubB1 THR 106 HG23 -0.04 -0.00 -0.06 -0.04 1.22 1.08 5rubB1 LEU 107 H -0.08 0.50 -0.12 -0.55 8.37 8.12 5rubB1 LEU 107 HA -0.13 0.14 0.59 -0.75 4.35 4.19 5rubB1 LEU 107 HB2 -0.17 0.05 0.16 -0.04 1.64 1.64 5rubB1 LEU 107 HB3 -0.36 0.03 0.00 -0.04 1.64 1.28 5rubB1 LEU 107 HG -0.15 -0.13 0.06 -0.04 1.64 1.38 5rubB1 LEU 107 HD13 -0.57 0.01 -0.09 -0.04 0.93 0.25 5rubB1 LEU 107 HD23 -0.15 0.01 0.10 -0.04 0.89 0.80 5rubB1 THR 108 H -0.33 0.44 -0.00 -0.55 8.28 7.83 5rubB1 THR 108 HA -0.07 0.11 0.45 -0.75 4.39 4.12 5rubB1 THR 108 HB -0.26 -0.08 0.02 -0.04 4.32 3.96 5rubB1 THR 108 HG23 -0.85 -0.01 -0.02 -0.04 1.22 0.30 5rubB1 MET 109 H -0.11 0.09 -0.53 -0.55 8.47 7.37 5rubB1 MET 109 HA 0.10 0.08 0.51 -0.75 4.52 4.46 5rubB1 MET 109 HB2 -0.06 -0.13 -0.27 -0.04 2.15 1.65 5rubB1 MET 109 HB3 0.00 0.34 0.03 -0.04 2.03 2.36 5rubB1 MET 109 HG2 0.23 -0.11 -0.06 -0.04 2.63 2.64 5rubB1 MET 109 HG3 0.20 0.02 0.10 -0.04 2.56 2.83 5rubB1 MET 109 HE3 -0.11 -0.02 -0.16 -0.04 2.10 1.77 5rubB1 GLY 110 H -0.07 0.41 -0.10 -0.55 8.43 8.12 5rubB1 GLY 110 HA2 -0.01 0.01 0.39 -0.51 4.01 3.88 5rubB1 GLY 110 HA3 -0.05 -0.06 0.56 -0.51 4.01 3.95 5rubB1 ASN 111 H -0.07 0.18 0.18 -0.55 8.53 8.28 5rubB1 ASN 111 HA -0.06 0.04 0.43 -0.75 4.76 4.42 5rubB1 ASN 111 HB2 -0.07 0.02 0.21 -0.04 2.88 2.99 5rubB1 ASN 111 HB3 -0.12 -0.01 0.16 -0.04 2.79 2.79 5rubB1 ASN 111 HD21 -0.07 0.02 -0.08 -0.04 7.03 6.87 5rubB1 ASN 111 HD22 -0.11 0.01 -0.49 -0.04 7.74 7.11 5rubB1 ASN 112 H -0.17 0.19 -0.10 -0.55 8.53 7.90 5rubB1 ASN 112 HA -0.33 -0.02 0.13 -0.75 4.76 3.79 5rubB1 ASN 112 HB2 -0.67 0.03 -0.20 -0.04 2.88 2.00 5rubB1 ASN 112 HB3 -0.47 0.07 -0.19 -0.04 2.79 2.17 5rubB1 ASN 112 HD21 -0.13 0.05 -0.09 -0.04 7.03 6.82 5rubB1 ASN 112 HD22 -0.19 0.02 -0.42 -0.04 7.74 7.11 5rubB1 GLN 113 H -0.10 0.59 -1.42 -0.55 8.47 6.99 5rubB1 GLN 113 HA 0.02 0.08 0.91 -0.75 4.36 4.61 5rubB1 GLN 113 HB2 0.01 0.34 -0.04 -0.04 2.15 2.43 5rubB1 GLN 113 HB3 0.05 -0.12 0.07 -0.04 2.02 1.98 5rubB1 GLN 113 HG2 0.19 -0.05 -0.00 -0.04 2.40 2.49 5rubB1 GLN 113 HG3 0.07 -0.02 -0.38 -0.04 2.39 2.02 5rubB1 GLN 113 HE21 0.24 -0.02 0.12 -0.04 6.97 7.27 5rubB1 GLN 113 HE22 0.25 0.02 -0.02 -0.04 7.69 7.90 5rubB1 GLY 114 H -0.06 0.82 0.20 -0.55 8.43 8.84 5rubB1 GLY 114 HA2 -0.01 0.15 0.80 -0.51 4.01 4.44 5rubB1 GLY 114 HA3 -0.02 -0.05 0.41 -0.51 4.01 3.84 5rubB1 MET 115 H -0.03 0.26 -0.39 -0.55 8.47 7.77 5rubB1 MET 115 HA -0.07 0.13 0.50 -0.75 4.52 4.33 5rubB1 MET 115 HB2 -0.09 0.21 -0.15 -0.04 2.15 2.08 5rubB1 MET 115 HB3 -0.08 -0.21 0.11 -0.04 2.03 1.82 5rubB1 MET 115 HG2 -0.13 -0.23 0.06 -0.04 2.63 2.28 5rubB1 MET 115 HG3 -0.21 0.07 -0.08 -0.04 2.56 2.30 5rubB1 MET 115 HE3 -1.37 -0.01 -0.17 -0.04 2.10 0.51 5rubB1 GLY 116 H -0.05 -0.11 0.14 -0.55 8.43 7.86 5rubB1 GLY 116 HA2 -0.03 0.27 0.77 -0.51 4.01 4.51 5rubB1 GLY 116 HA3 -0.03 0.03 0.29 -0.51 4.01 3.79 5rubB1 ASP 117 H -0.15 0.10 0.17 -0.55 8.40 7.97 5rubB1 ASP 117 HA -1.03 0.20 0.59 -0.75 4.63 3.64 5rubB1 ASP 117 HB2 -1.12 -0.02 0.12 -0.04 2.71 1.65 5rubB1 ASP 117 HB3 -1.60 0.05 0.07 -0.04 2.70 1.17 5rubB1 VAL 118 H -0.14 -0.06 -0.27 -0.55 8.24 7.22 5rubB1 VAL 118 HA -0.15 0.09 0.89 -0.75 4.13 4.20 5rubB1 VAL 118 HB -0.04 -0.06 0.02 -0.04 2.12 2.00 5rubB1 VAL 118 HG13 -0.02 0.04 -0.25 -0.04 0.97 0.70 5rubB1 VAL 118 HG23 -0.07 -0.02 -0.15 -0.04 0.95 0.67 5rubB1 GLU 119 H -0.17 0.58 0.28 -0.55 8.60 8.75 5rubB1 GLU 119 HA -0.04 0.15 0.57 -0.75 4.29 4.21 5rubB1 GLU 119 HB2 -0.13 -0.07 -0.21 -0.04 2.09 1.64 5rubB1 GLU 119 HB3 -0.40 0.03 -0.10 -0.04 1.99 1.48 5rubB1 GLU 119 HG2 0.05 0.04 -0.03 -0.04 2.34 2.35 5rubB1 GLU 119 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 5rubB1 TYR 120 H -0.22 0.36 0.18 -0.55 8.29 8.06 5rubB1 TYR 120 HA 0.03 0.10 0.38 -0.75 4.56 4.32 5rubB1 TYR 120 HB2 0.05 0.33 0.08 -0.04 3.06 3.48 5rubB1 TYR 120 HB3 0.03 0.07 0.11 -0.04 2.98 3.16 5rubB1 TYR 120 HD2 0.04 0.09 -0.32 -0.04 7.15 6.92 5rubB1 TYR 120 HE2 0.04 -0.02 -0.17 -0.04 6.85 6.66 5rubB1 ALA 121 H 0.24 0.31 0.23 -0.55 8.40 8.63 5rubB1 ALA 121 HA 0.17 0.20 0.86 -0.75 4.34 4.81 5rubB1 ALA 121 HB3 0.07 -0.01 -0.04 -0.04 1.41 1.39 5rubB1 LYS 122 H 0.26 0.51 0.22 -0.55 8.42 8.87 5rubB1 LYS 122 HA 0.25 0.26 0.68 -0.75 4.32 4.75 5rubB1 LYS 122 HB2 0.14 0.15 -0.47 -0.04 1.87 1.65 5rubB1 LYS 122 HB3 0.31 -0.09 -0.08 -0.04 1.79 1.89 5rubB1 LYS 122 HG2 0.13 -0.03 -0.39 -0.04 1.46 1.14 5rubB1 LYS 122 HG3 0.11 -0.02 -0.88 -0.04 1.46 0.64 5rubB1 LYS 122 HD2 0.03 0.00 -0.36 -0.04 1.69 1.32 5rubB1 LYS 122 HD3 0.03 -0.12 -0.23 -0.04 1.68 1.32 5rubB1 LYS 122 HE2 -0.03 -0.21 -0.59 -0.04 2.99 2.12 5rubB1 LYS 122 HE3 -0.04 0.22 -0.21 -0.04 2.99 2.91 5rubB1 MET 123 H 0.34 0.60 0.26 -0.55 8.47 9.12 5rubB1 MET 123 HA 0.09 0.18 0.82 -0.75 4.52 4.85 5rubB1 MET 123 HB2 0.24 0.13 0.11 -0.04 2.15 2.60 5rubB1 MET 123 HB3 0.28 -0.11 0.15 -0.04 2.03 2.31 5rubB1 MET 123 HG2 0.19 -0.19 -0.01 -0.04 2.63 2.59 5rubB1 MET 123 HG3 -0.31 0.05 0.11 -0.04 2.56 2.37 5rubB1 MET 123 HE3 -0.03 0.01 -0.09 -0.04 2.10 1.95 5rubB1 HIS 124 H 0.27 0.66 0.40 -0.55 8.41 9.20 5rubB1 HIS 124 HA 0.24 0.08 0.91 -0.75 4.63 5.11 5rubB1 HIS 124 HB2 0.27 0.04 -0.04 -0.04 3.26 3.49 5rubB1 HIS 124 HB3 0.31 -0.06 -0.01 -0.04 3.20 3.40 5rubB1 HIS 124 HD2 0.16 0.08 -0.61 -0.04 6.97 6.56 5rubB1 HIS 124 HE1 0.07 0.01 -0.04 -0.04 7.75 7.75 5rubB1 ASP 125 H 0.32 0.38 0.30 -0.55 8.40 8.86 5rubB1 ASP 125 HA 0.49 0.09 0.51 -0.75 4.63 4.97 5rubB1 ASP 125 HB2 0.42 0.06 -0.43 -0.04 2.71 2.72 5rubB1 ASP 125 HB3 0.47 -0.02 -0.17 -0.04 2.70 2.94 5rubB1 PHE 126 H 0.20 0.34 0.20 -0.55 8.34 8.52 5rubB1 PHE 126 HA 0.17 0.28 0.90 -0.75 4.62 5.22 5rubB1 PHE 126 HB2 0.24 0.13 0.04 -0.04 3.15 3.52 5rubB1 PHE 126 HB3 0.28 -0.02 -0.19 -0.04 3.06 3.09 5rubB1 PHE 126 HD2 -0.01 -0.03 -0.29 -0.04 7.28 6.91 5rubB1 PHE 126 HE2 -0.36 0.04 -0.10 -0.04 7.38 6.93 5rubB1 PHE 126 HZ -0.39 0.03 -0.27 -0.04 7.32 6.64 5rubB1 TYR 127 H 0.01 0.72 0.34 -0.55 8.29 8.81 5rubB1 TYR 127 HA -0.21 0.14 0.76 -0.75 4.56 4.50 5rubB1 TYR 127 HB2 -0.69 -0.04 -0.11 -0.04 3.06 2.18 5rubB1 TYR 127 HB3 -0.53 -0.09 0.12 -0.04 2.98 2.44 5rubB1 TYR 127 HD2 -0.08 0.01 -0.10 -0.04 7.15 6.94 5rubB1 TYR 127 HE2 -0.05 -0.00 0.05 -0.04 6.85 6.80 5rubB1 VAL 128 H -0.76 0.26 0.11 -0.55 8.24 7.31 5rubB1 VAL 128 HA -0.15 0.17 0.96 -0.75 4.13 4.36 5rubB1 VAL 128 HB -0.15 0.05 -0.02 -0.04 2.12 1.95 5rubB1 VAL 128 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 5rubB1 VAL 128 HG23 -0.50 0.01 0.02 -0.04 0.95 0.45 5rubB1 PRO 129 HA -0.14 0.12 0.53 -0.51 4.44 4.43 5rubB1 PRO 129 HB2 0.06 0.10 0.11 -0.04 2.28 2.51 5rubB1 PRO 129 HB3 0.17 0.07 0.06 -0.04 2.02 2.27 5rubB1 PRO 129 HG2 0.07 -0.19 -0.08 -0.04 2.03 1.78 5rubB1 PRO 129 HG3 0.06 0.02 -0.28 -0.04 2.03 1.79 5rubB1 PRO 129 HD2 0.04 0.05 0.14 -0.04 3.68 3.87 5rubB1 PRO 129 HD3 0.00 0.39 0.02 -0.04 3.65 4.02 5rubB1 GLU 130 H 0.00 0.18 0.20 -0.55 8.60 8.45 5rubB1 GLU 130 HA -0.06 0.12 0.33 -0.75 4.29 3.93 5rubB1 GLU 130 HB2 0.02 0.02 0.11 -0.04 2.09 2.19 5rubB1 GLU 130 HB3 -0.00 0.06 0.05 -0.04 1.99 2.06 5rubB1 GLU 130 HG2 0.02 0.03 0.07 -0.04 2.34 2.42 5rubB1 GLU 130 HG3 -0.01 0.03 0.09 -0.04 2.34 2.41 5rubB1 ALA 131 H 0.03 0.15 -0.05 -0.55 8.40 7.99 5rubB1 ALA 131 HA 0.03 0.10 0.38 -0.75 4.34 4.10 5rubB1 ALA 131 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 5rubB1 TYR 132 H 0.12 0.09 -0.35 -0.55 8.29 7.61 5rubB1 TYR 132 HA -0.03 0.12 0.48 -0.75 4.56 4.38 5rubB1 TYR 132 HB2 -0.03 -0.02 -0.01 -0.04 3.06 2.96 5rubB1 TYR 132 HB3 -0.07 0.04 0.02 -0.04 2.98 2.93 5rubB1 TYR 132 HD2 -0.10 0.02 -0.02 -0.04 7.15 7.01 5rubB1 TYR 132 HE2 -0.20 0.01 -0.04 -0.04 6.85 6.57 5rubB1 ARG 133 H -0.03 0.56 -0.07 -0.55 8.46 8.37 5rubB1 ARG 133 HA -0.06 -0.04 0.35 -0.75 4.34 3.84 5rubB1 ARG 133 HB2 -0.23 0.05 -0.04 -0.04 1.90 1.64 5rubB1 ARG 133 HB3 -0.11 0.04 0.04 -0.04 1.80 1.74 5rubB1 ARG 133 HG2 -0.19 -0.05 0.00 -0.04 1.67 1.40 5rubB1 ARG 133 HG3 -0.44 0.02 -0.00 -0.04 1.67 1.22 5rubB1 ARG 133 HD2 -0.00 0.05 -0.26 -0.04 3.22 2.97 5rubB1 ARG 133 HD3 0.01 0.07 -0.07 -0.04 3.22 3.19 5rubB1 ALA 134 H -0.01 0.52 -0.29 -0.55 8.40 8.07 5rubB1 ALA 134 HA 0.01 0.09 0.36 -0.75 4.34 4.05 5rubB1 ALA 134 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 5rubB1 LEU 135 H -0.08 0.38 -0.64 -0.55 8.37 7.49 5rubB1 LEU 135 HA -0.08 0.20 0.80 -0.75 4.35 4.52 5rubB1 LEU 135 HB2 -0.25 0.01 0.15 -0.04 1.64 1.51 5rubB1 LEU 135 HB3 -0.16 -0.18 0.29 -0.04 1.64 1.55 5rubB1 LEU 135 HG -0.02 0.12 -0.03 -0.04 1.64 1.67 5rubB1 LEU 135 HD13 0.05 -0.03 0.03 -0.04 0.93 0.94 5rubB1 LEU 135 HD23 -0.03 0.05 -0.00 -0.04 0.89 0.87 5rubB1 PHE 136 H 0.06 0.56 -0.13 -0.55 8.34 8.28 5rubB1 PHE 136 HA -0.11 -0.04 0.60 -0.75 4.62 4.32 5rubB1 PHE 136 HB2 -0.13 0.16 0.11 -0.04 3.15 3.25 5rubB1 PHE 136 HB3 -0.09 0.15 0.08 -0.04 3.06 3.16 5rubB1 PHE 136 HD2 -0.27 0.12 -0.08 -0.04 7.28 7.01 5rubB1 PHE 136 HE2 -0.84 -0.11 -0.28 -0.04 7.38 6.10 5rubB1 PHE 136 HZ -0.33 -0.04 -0.15 -0.04 7.32 6.76 5rubB1 ASP 137 H 0.12 -0.01 0.14 -0.55 8.40 8.11 5rubB1 ASP 137 HA 0.02 0.01 0.44 -0.75 4.63 4.35 5rubB1 ASP 137 HB2 0.06 -0.04 0.14 -0.04 2.71 2.83 5rubB1 ASP 137 HB3 0.02 0.20 -0.04 -0.04 2.70 2.84 5rubB1 GLY 138 H 0.07 0.37 -0.04 -0.55 8.43 8.28 5rubB1 GLY 138 HA2 0.01 0.26 0.34 -0.51 4.01 4.11 5rubB1 GLY 138 HA3 0.03 0.04 0.35 -0.51 4.01 3.92 5rubB1 PRO 139 HA -0.08 0.05 0.42 -0.51 4.44 4.32 5rubB1 PRO 139 HB2 -0.14 0.01 -0.06 -0.04 2.28 2.05 5rubB1 PRO 139 HB3 -0.16 0.06 -0.16 -0.04 2.02 1.72 5rubB1 PRO 139 HG2 -0.20 0.14 -0.25 -0.04 2.03 1.68 5rubB1 PRO 139 HG3 -0.15 -0.03 0.01 -0.04 2.03 1.82 5rubB1 PRO 139 HD2 -0.10 0.06 0.11 -0.04 3.68 3.72 5rubB1 PRO 139 HD3 -0.09 0.18 0.20 -0.04 3.65 3.90 5rubB1 SER 140 H -0.06 0.10 0.26 -0.55 8.46 8.20 5rubB1 SER 140 HA -0.02 0.09 0.68 -0.75 4.49 4.49 5rubB1 SER 140 HB2 -0.02 0.03 0.21 -0.04 3.95 4.12 5rubB1 SER 140 HB3 -0.03 0.00 0.23 -0.04 3.93 4.09 5rubB1 VAL 141 H -0.08 0.13 0.20 -0.55 8.24 7.94 5rubB1 VAL 141 HA -0.04 -0.01 0.53 -0.75 4.13 3.86 5rubB1 VAL 141 HB -0.01 0.16 -0.22 -0.04 2.12 2.00 5rubB1 VAL 141 HG13 0.02 -0.04 -0.32 -0.04 0.97 0.58 5rubB1 VAL 141 HG23 0.02 0.05 -0.08 -0.04 0.95 0.89 5rubB1 ASN 142 H -0.05 0.07 0.15 -0.55 8.53 8.16 5rubB1 ASN 142 HA -0.17 0.20 0.60 -0.75 4.76 4.64 5rubB1 ASN 142 HB2 -0.15 -0.16 0.20 -0.04 2.88 2.72 5rubB1 ASN 142 HB3 -0.17 0.50 0.12 -0.04 2.79 3.20 5rubB1 ASN 142 HD21 -0.09 -0.06 0.02 -0.04 7.03 6.86 5rubB1 ASN 142 HD22 -0.14 0.41 0.03 -0.04 7.74 8.00 5rubB1 ILE 143 H -0.16 0.28 0.10 -0.55 8.25 7.92 5rubB1 ILE 143 HA -0.36 0.05 0.37 -0.75 4.18 3.48 5rubB1 ILE 143 HB -0.40 0.06 0.02 -0.04 1.89 1.53 5rubB1 ILE 143 HG12 -1.76 -0.02 -0.17 -0.04 1.49 -0.50 5rubB1 ILE 143 HG13 -0.64 -0.04 -0.06 -0.04 1.21 0.43 5rubB1 ILE 143 HG23 -1.10 0.03 -0.10 -0.04 0.93 -0.29 5rubB1 ILE 143 HD13 -0.30 0.03 -0.30 -0.04 0.88 0.27 5rubB1 SER 144 H -0.38 0.12 -0.39 -0.55 8.46 7.26 5rubB1 SER 144 HA 0.01 0.04 0.45 -0.75 4.49 4.24 5rubB1 SER 144 HB2 0.32 0.26 0.21 -0.04 3.95 4.70 5rubB1 SER 144 HB3 -0.10 -0.05 0.10 -0.04 3.93 3.84 5rubB1 ALA 145 H -0.09 0.45 -0.34 -0.55 8.40 7.87 5rubB1 ALA 145 HA 0.02 0.08 0.35 -0.75 4.34 4.03 5rubB1 ALA 145 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 5rubB1 LEU 146 H -0.18 0.19 -0.20 -0.55 8.37 7.63 5rubB1 LEU 146 HA -0.10 0.11 0.44 -0.75 4.35 4.04 5rubB1 LEU 146 HB2 -0.38 0.11 0.10 -0.04 1.64 1.43 5rubB1 LEU 146 HB3 -0.19 -0.01 -0.06 -0.04 1.64 1.34 5rubB1 LEU 146 HG -0.44 -0.03 -0.07 -0.04 1.64 1.05 5rubB1 LEU 146 HD13 -0.79 -0.03 -0.15 -0.04 0.93 -0.08 5rubB1 LEU 146 HD23 -0.18 0.01 -0.19 -0.04 0.89 0.49 5rubB1 TRP 147 H -0.15 0.58 -0.07 -0.55 7.97 7.78 5rubB1 TRP 147 HA -0.07 0.04 0.21 -0.75 4.62 4.05 5rubB1 TRP 147 HB2 -0.03 -0.01 0.02 -0.04 3.23 3.17 5rubB1 TRP 147 HB3 -0.03 0.15 -0.30 -0.04 3.23 3.01 5rubB1 TRP 147 HD1 -0.12 0.01 -0.24 -0.04 7.22 6.83 5rubB1 TRP 147 HE1 -0.19 0.58 -0.29 -0.04 10.20 10.26 5rubB1 TRP 147 HE3 -0.02 0.12 -0.12 -0.04 7.59 7.53 5rubB1 TRP 147 HZ2 -0.10 0.03 -0.11 -0.04 7.44 7.22 5rubB1 TRP 147 HZ3 -0.02 0.14 -0.10 -0.04 7.13 7.10 5rubB1 TRP 147 HH2 -0.04 0.02 -0.02 -0.04 7.19 7.11 5rubB1 LYS 148 H 0.17 0.48 -0.24 -0.55 8.42 8.28 5rubB1 LYS 148 HA 0.08 0.01 0.31 -0.75 4.32 3.97 5rubB1 LYS 148 HB2 0.08 -0.05 0.11 -0.04 1.87 1.97 5rubB1 LYS 148 HB3 0.05 0.13 0.14 -0.04 1.79 2.08 5rubB1 LYS 148 HG2 0.03 0.03 -0.06 -0.04 1.46 1.42 5rubB1 LYS 148 HG3 0.04 -0.03 -0.05 -0.04 1.46 1.38 5rubB1 LYS 148 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 5rubB1 LYS 148 HD3 0.04 -0.00 0.01 -0.04 1.68 1.68 5rubB1 LYS 148 HE2 0.03 0.00 -0.01 -0.04 2.99 2.98 5rubB1 LYS 148 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.93 5rubB1 VAL 149 H -0.00 0.35 -0.32 -0.55 8.24 7.72 5rubB1 VAL 149 HA -0.08 -0.03 0.43 -0.75 4.13 3.70 5rubB1 VAL 149 HB -0.11 0.11 0.16 -0.04 2.12 2.24 5rubB1 VAL 149 HG13 -0.54 -0.02 -0.20 -0.04 0.97 0.16 5rubB1 VAL 149 HG23 -0.06 0.04 -0.02 -0.04 0.95 0.87 5rubB1 LEU 150 H 0.00 0.52 -0.10 -0.55 8.37 8.25 5rubB1 LEU 150 HA -0.04 0.02 0.52 -0.75 4.35 4.10 5rubB1 LEU 150 HB2 0.08 -0.02 0.03 -0.04 1.64 1.69 5rubB1 LEU 150 HB3 0.03 -0.04 0.07 -0.04 1.64 1.67 5rubB1 LEU 150 HG -0.02 0.11 -0.08 -0.04 1.64 1.61 5rubB1 LEU 150 HD13 0.05 -0.05 -0.14 -0.04 0.93 0.75 5rubB1 LEU 150 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.72 5rubB1 GLY 151 H 0.02 0.46 -0.45 -0.55 8.43 7.92 5rubB1 GLY 151 HA2 0.02 0.01 0.27 -0.51 4.01 3.80 5rubB1 GLY 151 HA3 0.01 0.00 0.51 -0.51 4.01 4.02 5rubB1 ARG 152 H 0.06 0.47 -0.12 -0.55 8.46 8.31 5rubB1 ARG 152 HA -0.02 0.14 0.71 -0.75 4.34 4.42 5rubB1 ARG 152 HB2 -0.02 -0.17 -0.05 -0.04 1.90 1.63 5rubB1 ARG 152 HB3 -0.22 0.08 0.10 -0.04 1.80 1.71 5rubB1 ARG 152 HG2 0.04 0.08 -0.33 -0.04 1.67 1.42 5rubB1 ARG 152 HG3 0.07 -0.06 -0.15 -0.04 1.67 1.49 5rubB1 ARG 152 HD2 -0.13 0.06 -0.07 -0.04 3.22 3.03 5rubB1 ARG 152 HD3 0.06 0.01 0.02 -0.04 3.22 3.27 5rubB1 PRO 153 HA -0.04 0.02 0.48 -0.51 4.44 4.39 5rubB1 PRO 153 HB2 -0.12 0.00 -0.00 -0.04 2.28 2.11 5rubB1 PRO 153 HB3 -0.07 0.02 0.07 -0.04 2.02 2.00 5rubB1 PRO 153 HG2 -0.26 0.10 -0.13 -0.04 2.03 1.70 5rubB1 PRO 153 HG3 -0.11 0.04 0.03 -0.04 2.03 1.95 5rubB1 PRO 153 HD2 -0.19 0.14 0.19 -0.04 3.68 3.77 5rubB1 PRO 153 HD3 -0.07 0.17 0.16 -0.04 3.65 3.87 5rubB1 GLU 154 H 0.02 0.15 0.11 -0.55 8.60 8.33 5rubB1 GLU 154 HA 0.42 0.10 0.51 -0.75 4.29 4.56 5rubB1 GLU 154 HB2 0.09 -0.01 0.10 -0.04 2.09 2.23 5rubB1 GLU 154 HB3 0.16 -0.03 0.13 -0.04 1.99 2.21 5rubB1 GLU 154 HG2 0.20 0.10 0.06 -0.04 2.34 2.66 5rubB1 GLU 154 HG3 0.13 0.13 -0.10 -0.04 2.34 2.45 5rubB1 VAL 155 H -0.06 0.16 -0.46 -0.55 8.24 7.32 5rubB1 VAL 155 HA 0.15 0.13 0.76 -0.75 4.13 4.41 5rubB1 VAL 155 HB -0.02 -0.00 0.03 -0.04 2.12 2.09 5rubB1 VAL 155 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 5rubB1 VAL 155 HG23 0.05 0.01 -0.11 -0.04 0.95 0.86 5rubB1 ASP 156 H -0.00 0.15 0.04 -0.55 8.40 8.04 5rubB1 ASP 156 HA -0.16 -0.06 0.29 -0.75 4.63 3.95 5rubB1 ASP 156 HB2 -0.11 0.17 -0.17 -0.04 2.71 2.56 5rubB1 ASP 156 HB3 -0.06 0.01 0.20 -0.04 2.70 2.81 5rubB1 GLY 157 H -2.90 0.05 -0.36 -0.55 8.43 4.67 5rubB1 GLY 157 HA2 -0.80 0.09 0.28 -0.51 4.01 3.06 5rubB1 GLY 157 HA3 -2.76 0.07 0.11 -0.51 4.01 0.92 5rubB1 GLY 158 H -0.46 -0.18 -0.63 -0.55 8.43 6.62 5rubB1 GLY 158 HA2 -0.07 -0.16 -0.03 -0.51 4.01 3.24 5rubB1 GLY 158 HA3 -0.20 0.10 0.27 -0.51 4.01 3.66 5rubB1 LEU 159 H -1.81 0.02 0.12 -0.55 8.37 6.16 5rubB1 LEU 159 HA -0.29 0.16 0.56 -0.75 4.35 4.03 5rubB1 LEU 159 HB2 -0.41 -0.02 0.11 -0.04 1.64 1.28 5rubB1 LEU 159 HB3 -1.03 -0.02 0.10 -0.04 1.64 0.65 5rubB1 LEU 159 HG -0.16 -0.00 -0.60 -0.04 1.64 0.84 5rubB1 LEU 159 HD13 0.08 0.00 -0.13 -0.04 0.93 0.85 5rubB1 LEU 159 HD23 0.19 -0.03 -0.16 -0.04 0.89 0.85 5rubB1 VAL 160 H -0.17 0.55 0.34 -0.55 8.24 8.41 5rubB1 VAL 160 HA -0.11 0.14 0.76 -0.75 4.13 4.17 5rubB1 VAL 160 HB -0.25 -0.04 0.14 -0.04 2.12 1.92 5rubB1 VAL 160 HG13 -0.17 -0.02 -0.15 -0.04 0.97 0.59 5rubB1 VAL 160 HG23 -0.07 0.05 -0.19 -0.04 0.95 0.71 5rubB1 VAL 161 H -0.00 0.26 0.14 -0.55 8.24 8.09 5rubB1 VAL 161 HA 0.04 0.11 0.94 -0.75 4.13 4.47 5rubB1 VAL 161 HB 0.06 0.05 0.22 -0.04 2.12 2.41 5rubB1 VAL 161 HG13 0.14 0.00 -0.05 -0.04 0.97 1.03 5rubB1 VAL 161 HG23 0.04 0.01 -0.14 -0.04 0.95 0.82 5rubB1 GLY 162 H 0.11 0.74 0.42 -0.55 8.43 9.16 5rubB1 GLY 162 HA2 0.54 0.20 1.15 -0.51 4.01 5.39 5rubB1 GLY 162 HA3 0.44 -0.01 0.42 -0.51 4.01 4.35 5rubB1 THR 163 H -0.01 0.54 0.43 -0.55 8.28 8.68 5rubB1 THR 163 HA -0.06 0.02 0.65 -0.75 4.39 4.24 5rubB1 THR 163 HB -0.98 -0.00 -0.23 -0.04 4.32 3.06 5rubB1 THR 163 HG23 -1.04 -0.00 -0.26 -0.04 1.22 -0.12 5rubB1 ILE 164 H -0.12 0.29 0.15 -0.55 8.25 8.03 5rubB1 ILE 164 HA -0.10 0.25 0.88 -0.75 4.18 4.46 5rubB1 ILE 164 HB -0.10 -0.05 -0.05 -0.04 1.89 1.65 5rubB1 ILE 164 HG12 -0.07 0.07 -0.17 -0.04 1.49 1.28 5rubB1 ILE 164 HG13 -0.05 -0.16 -0.35 -0.04 1.21 0.60 5rubB1 ILE 164 HG23 -0.09 0.07 -0.12 -0.04 0.93 0.75 5rubB1 ILE 164 HD13 -0.07 -0.02 -0.09 -0.04 0.88 0.66 5rubB1 ILE 165 H -0.03 0.31 0.14 -0.55 8.25 8.12 5rubB1 ILE 165 HA -0.11 0.08 0.55 -0.75 4.18 3.94 5rubB1 ILE 165 HB 0.30 -0.05 0.07 -0.04 1.89 2.16 5rubB1 ILE 165 HG12 -0.09 -0.02 -0.03 -0.04 1.49 1.31 5rubB1 ILE 165 HG13 -0.33 0.03 -0.07 -0.04 1.21 0.79 5rubB1 ILE 165 HG23 -0.07 0.03 -0.08 -0.04 0.93 0.77 5rubB1 ILE 165 HD13 -0.28 0.01 -0.18 -0.04 0.88 0.38 5rubB1 LYS 166 H -0.13 0.22 0.21 -0.55 8.42 8.16 5rubB1 LYS 166 HA -0.06 0.05 0.19 -0.75 4.32 3.75 5rubB1 LYS 166 HB2 -0.25 0.03 0.04 -0.04 1.87 1.65 5rubB1 LYS 166 HB3 -0.13 -0.10 0.06 -0.04 1.79 1.57 5rubB1 LYS 166 HG2 -0.20 0.19 -0.31 -0.04 1.46 1.09 5rubB1 LYS 166 HG3 -0.19 -0.05 -0.06 -0.04 1.46 1.11 5rubB1 LYS 166 HD2 -0.07 -0.12 -0.08 -0.04 1.69 1.38 5rubB1 LYS 166 HD3 -0.09 0.15 -0.28 -0.04 1.68 1.42 5rubB1 LYS 166 HE2 -0.10 -0.00 -0.05 -0.04 2.99 2.79 5rubB1 LYS 166 HE3 -0.07 -0.05 -0.01 -0.04 2.99 2.82 5rubB1 PRO 167 HA -0.06 0.03 0.33 -0.51 4.44 4.24 5rubB1 PRO 167 HB2 -0.03 0.07 -0.02 -0.04 2.28 2.26 5rubB1 PRO 167 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 5rubB1 PRO 167 HG2 -0.01 -0.06 -0.22 -0.04 2.03 1.70 5rubB1 PRO 167 HG3 -0.03 0.06 -0.00 -0.04 2.03 2.01 5rubB1 PRO 167 HD2 0.01 0.13 0.33 -0.04 3.68 4.11 5rubB1 PRO 167 HD3 -0.03 0.09 0.13 -0.04 3.65 3.80 5rubB1 LYS 168 H -0.03 0.11 0.14 -0.55 8.42 8.09 5rubB1 LYS 168 HA -0.02 0.08 0.43 -0.75 4.32 4.06 5rubB1 LYS 168 HB2 -0.02 -0.00 0.16 -0.04 1.87 1.97 5rubB1 LYS 168 HB3 -0.01 -0.00 0.17 -0.04 1.79 1.91 5rubB1 LYS 168 HG2 0.01 0.03 -0.16 -0.04 1.46 1.29 5rubB1 LYS 168 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 5rubB1 LYS 168 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 5rubB1 LYS 168 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 5rubB1 LYS 168 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 5rubB1 LYS 168 HE3 -0.02 -0.05 0.06 -0.04 2.99 2.93 5rubB1 LEU 169 H 0.00 0.20 -0.06 -0.55 8.37 7.96 5rubB1 LEU 169 HA 0.07 0.18 0.67 -0.75 4.35 4.51 5rubB1 LEU 169 HB2 0.06 -0.04 -0.10 -0.04 1.64 1.52 5rubB1 LEU 169 HB3 0.21 0.01 -0.10 -0.04 1.64 1.72 5rubB1 LEU 169 HG 0.03 0.05 -0.50 -0.04 1.64 1.18 5rubB1 LEU 169 HD13 0.06 -0.00 -0.14 -0.04 0.93 0.80 5rubB1 LEU 169 HD23 0.07 0.02 -0.12 -0.04 0.89 0.82 5rubB1 GLY 170 H 0.15 0.22 0.01 -0.55 8.43 8.25 5rubB1 GLY 170 HA2 -0.56 0.01 0.28 -0.51 4.01 3.22 5rubB1 GLY 170 HA3 -0.16 0.20 0.74 -0.51 4.01 4.29 5rubB1 LEU 171 H 0.05 0.12 -0.13 -0.55 8.37 7.87 5rubB1 LEU 171 HA 0.03 0.01 0.54 -0.75 4.35 4.18 5rubB1 LEU 171 HB2 0.20 -0.01 -0.01 -0.04 1.64 1.78 5rubB1 LEU 171 HB3 0.19 0.07 -0.14 -0.04 1.64 1.72 5rubB1 LEU 171 HG 0.06 -0.03 -0.11 -0.04 1.64 1.51 5rubB1 LEU 171 HD13 0.11 0.04 -0.13 -0.04 0.93 0.91 5rubB1 LEU 171 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 5rubB1 ARG 172 H 0.06 0.05 0.19 -0.55 8.46 8.21 5rubB1 ARG 172 HA 0.14 0.34 0.50 -0.75 4.34 4.57 5rubB1 ARG 172 HB2 0.06 -0.12 0.10 -0.04 1.90 1.90 5rubB1 ARG 172 HB3 0.07 0.05 0.21 -0.04 1.80 2.09 5rubB1 ARG 172 HG2 0.02 -0.02 0.15 -0.04 1.67 1.79 5rubB1 ARG 172 HG3 0.03 -0.03 0.09 -0.04 1.67 1.73 5rubB1 ARG 172 HD2 0.13 0.28 0.10 -0.04 3.22 3.69 5rubB1 ARG 172 HD3 0.03 -0.04 0.07 -0.04 3.22 3.23 5rubB1 PRO 173 HA 0.11 0.10 0.37 -0.51 4.44 4.52 5rubB1 PRO 173 HB2 0.05 0.01 0.02 -0.04 2.28 2.32 5rubB1 PRO 173 HB3 0.05 0.03 -0.15 -0.04 2.02 1.90 5rubB1 PRO 173 HG2 0.03 0.06 0.06 -0.04 2.03 2.14 5rubB1 PRO 173 HG3 0.03 0.02 0.04 -0.04 2.03 2.07 5rubB1 PRO 173 HD2 0.06 0.09 0.23 -0.04 3.68 4.02 5rubB1 PRO 173 HD3 0.09 0.38 0.36 -0.04 3.65 4.43 5rubB1 LYS 174 H 0.06 0.14 -0.05 -0.55 8.42 8.01 5rubB1 LYS 174 HA 0.04 0.08 0.51 -0.75 4.32 4.19 5rubB1 LYS 174 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 5rubB1 LYS 174 HB3 0.03 0.05 0.07 -0.04 1.79 1.90 5rubB1 LYS 174 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 5rubB1 LYS 174 HG3 0.01 0.03 0.01 -0.04 1.46 1.48 5rubB1 LYS 174 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 5rubB1 LYS 174 HD3 0.00 -0.04 -0.16 -0.04 1.68 1.44 5rubB1 LYS 174 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 5rubB1 LYS 174 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 5rubB1 PRO 175 HA 0.02 0.05 0.38 -0.51 4.44 4.38 5rubB1 PRO 175 HB2 0.07 0.05 -0.02 -0.04 2.28 2.34 5rubB1 PRO 175 HB3 0.03 0.05 0.07 -0.04 2.02 2.13 5rubB1 PRO 175 HG2 0.04 0.00 0.06 -0.04 2.03 2.09 5rubB1 PRO 175 HG3 0.03 0.08 0.05 -0.04 2.03 2.14 5rubB1 PRO 175 HD2 0.07 -0.01 -0.33 -0.04 3.68 3.38 5rubB1 PRO 175 HD3 0.04 0.11 0.08 -0.04 3.65 3.84 5rubB1 PHE 176 H 0.18 0.45 -0.54 -0.55 8.34 7.87 5rubB1 PHE 176 HA -0.00 0.01 0.42 -0.75 4.62 4.29 5rubB1 PHE 176 HB2 0.03 0.05 -0.12 -0.04 3.15 3.07 5rubB1 PHE 176 HB3 0.01 0.14 0.05 -0.04 3.06 3.22 5rubB1 PHE 176 HD2 -0.01 0.03 -0.14 -0.04 7.28 7.12 5rubB1 PHE 176 HE2 -0.01 -0.00 -0.09 -0.04 7.38 7.23 5rubB1 PHE 176 HZ 0.19 -0.01 -0.09 -0.04 7.32 7.36 5rubB1 ALA 177 H 0.11 0.56 0.02 -0.55 8.40 8.54 5rubB1 ALA 177 HA -0.16 0.02 0.40 -0.75 4.34 3.85 5rubB1 ALA 177 HB3 0.04 0.05 -0.05 -0.04 1.41 1.41 5rubB1 GLU 178 H -0.03 0.50 -0.22 -0.55 8.60 8.30 5rubB1 GLU 178 HA 0.03 0.06 0.48 -0.75 4.29 4.12 5rubB1 GLU 178 HB2 -0.01 0.05 0.08 -0.04 2.09 2.17 5rubB1 GLU 178 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.94 5rubB1 GLU 178 HG2 -0.01 0.08 -0.05 -0.04 2.34 2.31 5rubB1 GLU 178 HG3 -0.02 -0.02 -0.04 -0.04 2.34 2.21 5rubB1 ALA 179 H -0.11 0.53 -0.09 -0.55 8.40 8.19 5rubB1 ALA 179 HA -0.03 -0.01 0.42 -0.75 4.34 3.97 5rubB1 ALA 179 HB3 -0.15 0.04 0.10 -0.04 1.41 1.36 5rubB1 CYS 180 H -0.39 0.38 -0.40 -0.55 8.50 7.54 5rubB1 CYS 180 HA -0.58 -0.01 0.39 -0.75 4.58 3.62 5rubB1 CYS 180 HB2 -0.37 0.22 0.15 -0.04 2.97 2.93 5rubB1 CYS 180 HB3 -0.85 0.03 -0.12 -0.04 2.97 1.99 5rubB1 HIS 181 H 0.02 0.40 -0.13 -0.55 8.41 8.16 5rubB1 HIS 181 HA 0.31 0.11 0.39 -0.75 4.63 4.68 5rubB1 HIS 181 HB2 0.10 -0.02 0.17 -0.04 3.26 3.48 5rubB1 HIS 181 HB3 0.03 -0.01 0.24 -0.04 3.20 3.42 5rubB1 HIS 181 HD2 0.11 0.01 0.04 -0.04 6.97 7.08 5rubB1 HIS 181 HE1 0.04 -0.01 -0.09 -0.04 7.75 7.63 5rubB1 ALA 182 H 0.10 0.68 -0.15 -0.55 8.40 8.48 5rubB1 ALA 182 HA 0.03 0.00 0.32 -0.75 4.34 3.95 5rubB1 ALA 182 HB3 0.07 0.01 0.10 -0.04 1.41 1.54 5rubB1 PHE 183 H 0.06 0.47 -0.16 -0.55 8.34 8.15 5rubB1 PHE 183 HA -0.09 -0.07 0.35 -0.75 4.62 4.06 5rubB1 PHE 183 HB2 -0.11 -0.02 0.04 -0.04 3.15 3.03 5rubB1 PHE 183 HB3 -0.31 0.14 -0.02 -0.04 3.06 2.83 5rubB1 PHE 183 HD2 -0.18 0.03 -0.24 -0.04 7.28 6.85 5rubB1 PHE 183 HE2 0.00 0.02 -0.09 -0.04 7.38 7.27 5rubB1 PHE 183 HZ 0.04 0.02 -0.29 -0.04 7.32 7.06 5rubB1 TRP 184 H 0.08 0.56 -0.21 -0.55 7.97 7.85 5rubB1 TRP 184 HA -0.06 0.13 0.41 -0.75 4.62 4.34 5rubB1 TRP 184 HB2 -0.05 0.10 0.10 -0.04 3.23 3.34 5rubB1 TRP 184 HB3 -0.04 0.01 0.03 -0.04 3.23 3.20 5rubB1 TRP 184 HD1 0.13 0.08 -0.31 -0.04 7.22 7.08 5rubB1 TRP 184 HE1 0.16 0.08 -0.09 -0.04 10.20 10.31 5rubB1 TRP 184 HE3 0.03 0.07 -0.33 -0.04 7.59 7.32 5rubB1 TRP 184 HZ2 0.30 0.07 -0.26 -0.04 7.44 7.51 5rubB1 TRP 184 HZ3 -0.02 -0.00 -0.26 -0.04 7.13 6.81 5rubB1 TRP 184 HH2 -0.03 -0.05 -0.17 -0.04 7.19 6.90 5rubB1 LEU 185 H -0.06 0.30 -0.49 -0.55 8.37 7.58 5rubB1 LEU 185 HA -0.05 0.11 0.48 -0.75 4.35 4.13 5rubB1 LEU 185 HB2 -0.08 0.09 0.10 -0.04 1.64 1.71 5rubB1 LEU 185 HB3 -0.05 -0.09 0.04 -0.04 1.64 1.50 5rubB1 LEU 185 HG -0.26 0.23 0.02 -0.04 1.64 1.59 5rubB1 LEU 185 HD13 0.01 -0.05 -0.01 -0.04 0.93 0.84 5rubB1 LEU 185 HD23 -0.12 -0.00 -0.06 -0.04 0.89 0.66 5rubB1 GLY 186 H -0.24 0.26 -0.21 -0.55 8.43 7.69 5rubB1 GLY 186 HA2 -0.12 0.15 0.90 -0.51 4.01 4.43 5rubB1 GLY 186 HA3 -0.25 -0.16 0.35 -0.51 4.01 3.43 5rubB1 GLY 187 H -0.55 0.55 0.26 -0.55 8.43 8.15 5rubB1 GLY 187 HA2 -0.13 0.13 0.85 -0.51 4.01 4.35 5rubB1 GLY 187 HA3 -0.53 -0.08 0.28 -0.51 4.01 3.18 5rubB1 ASP 188 H 0.20 0.39 0.36 -0.55 8.40 8.81 5rubB1 ASP 188 HA 0.18 0.34 0.95 -0.75 4.63 5.35 5rubB1 ASP 188 HB2 0.18 -0.11 0.05 -0.04 2.71 2.79 5rubB1 ASP 188 HB3 0.11 0.08 0.05 -0.04 2.70 2.90 5rubB1 PHE 189 H 0.53 0.39 0.26 -0.55 8.34 8.97 5rubB1 PHE 189 HA 0.44 0.38 0.89 -0.75 4.62 5.58 5rubB1 PHE 189 HB2 0.06 0.05 -0.29 -0.04 3.15 2.94 5rubB1 PHE 189 HB3 0.11 -0.06 -0.19 -0.04 3.06 2.87 5rubB1 PHE 189 HD2 -0.03 -0.02 -0.30 -0.04 7.28 6.89 5rubB1 PHE 189 HE2 -0.12 -0.03 -0.25 -0.04 7.38 6.93 5rubB1 PHE 189 HZ 0.04 -0.07 -0.23 -0.04 7.32 7.02 5rubB1 ILE 190 H -0.06 0.55 0.30 -0.55 8.25 8.49 5rubB1 ILE 190 HA -0.14 0.18 1.08 -0.75 4.18 4.55 5rubB1 ILE 190 HB 0.01 0.04 0.08 -0.04 1.89 1.98 5rubB1 ILE 190 HG12 -0.38 -0.03 -0.18 -0.04 1.49 0.86 5rubB1 ILE 190 HG13 -0.25 0.02 -0.47 -0.04 1.21 0.47 5rubB1 ILE 190 HG23 -0.15 -0.03 -0.21 -0.04 0.93 0.50 5rubB1 ILE 190 HD13 -1.26 -0.01 -0.08 -0.04 0.88 -0.51 5rubB1 LYS 191 H -0.16 0.50 0.37 -0.55 8.42 8.58 5rubB1 LYS 191 HA -0.56 0.21 1.13 -0.75 4.32 4.35 5rubB1 LYS 191 HB2 -0.20 0.04 0.08 -0.04 1.87 1.74 5rubB1 LYS 191 HB3 0.02 -0.05 -0.06 -0.04 1.79 1.66 5rubB1 LYS 191 HG2 0.01 0.06 -0.00 -0.04 1.46 1.48 5rubB1 LYS 191 HG3 -0.12 0.09 -0.22 -0.04 1.46 1.17 5rubB1 LYS 191 HD2 0.23 -0.03 -0.13 -0.04 1.69 1.73 5rubB1 LYS 191 HD3 -0.06 -0.10 -0.11 -0.04 1.68 1.37 5rubB1 LYS 191 HE2 -0.35 0.07 -0.09 -0.04 2.99 2.57 5rubB1 LYS 191 HE3 -0.24 -0.12 -0.10 -0.04 2.99 2.48 5rubB1 ASN 192 H -0.40 0.59 0.34 -0.55 8.53 8.52 5rubB1 ASN 192 HA 0.06 0.03 0.58 -0.75 4.76 4.68 5rubB1 ASN 192 HB2 -0.18 -0.08 0.25 -0.04 2.88 2.83 5rubB1 ASN 192 HB3 -0.09 0.28 0.06 -0.04 2.79 2.99 5rubB1 ASN 192 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 5rubB1 ASN 192 HD22 0.02 -0.03 0.15 -0.04 7.74 7.84 5rubB1 ASP 193 H -0.03 0.15 0.24 -0.55 8.40 8.21 5rubB1 ASP 193 HA -0.12 0.04 0.57 -0.75 4.63 4.36 5rubB1 ASP 193 HB2 -0.03 0.26 0.24 -0.04 2.71 3.14 5rubB1 ASP 193 HB3 -0.04 -0.02 0.18 -0.04 2.70 2.77 5rubB1 GLU 194 H -0.15 0.06 0.12 -0.55 8.60 8.09 5rubB1 GLU 194 HA -0.13 0.06 0.32 -0.75 4.29 3.78 5rubB1 GLU 194 HB2 0.03 0.03 -0.07 -0.04 2.09 2.04 5rubB1 GLU 194 HB3 -0.01 -0.08 0.10 -0.04 1.99 1.95 5rubB1 GLU 194 HG2 0.09 -0.08 0.06 -0.04 2.34 2.37 5rubB1 GLU 194 HG3 -0.09 -0.01 0.16 -0.04 2.34 2.35 5rubB1 PRO 195 HA -0.01 0.15 0.54 -0.51 4.44 4.61 5rubB1 PRO 195 HB2 0.00 0.02 -0.07 -0.04 2.28 2.20 5rubB1 PRO 195 HB3 0.01 0.02 0.00 -0.04 2.02 2.01 5rubB1 PRO 195 HG2 0.00 0.04 -0.05 -0.04 2.03 1.99 5rubB1 PRO 195 HG3 0.01 0.01 -0.02 -0.04 2.03 1.99 5rubB1 PRO 195 HD2 -0.03 0.12 -0.16 -0.04 3.68 3.56 5rubB1 PRO 195 HD3 -0.03 -0.04 0.09 -0.04 3.65 3.63 5rubB1 GLN 196 H -0.05 0.24 -0.24 -0.55 8.47 7.88 5rubB1 GLN 196 HA -0.06 -0.08 0.39 -0.75 4.36 3.85 5rubB1 GLN 196 HB2 -0.09 0.02 0.20 -0.04 2.15 2.23 5rubB1 GLN 196 HB3 -0.17 0.03 0.06 -0.04 2.02 1.90 5rubB1 GLN 196 HG2 -0.07 -0.05 0.15 -0.04 2.40 2.39 5rubB1 GLN 196 HG3 -0.04 -0.03 0.17 -0.04 2.39 2.45 5rubB1 GLN 196 HE21 0.10 0.09 0.05 -0.04 6.97 7.17 5rubB1 GLN 196 HE22 0.02 0.81 0.27 -0.04 7.69 8.75 5rubB1 GLY 197 H -0.11 -0.01 0.12 -0.55 8.43 7.88 5rubB1 GLY 197 HA2 -0.06 0.19 0.63 -0.51 4.01 4.26 5rubB1 GLY 197 HA3 -0.06 0.01 0.36 -0.51 4.01 3.81 5rubB1 ASN 198 H -0.09 0.21 0.11 -0.55 8.53 8.21 5rubB1 ASN 198 HA -0.13 0.10 1.01 -0.75 4.76 4.99 5rubB1 ASN 198 HB2 -0.08 0.04 0.04 -0.04 2.88 2.85 5rubB1 ASN 198 HB3 -0.08 0.05 0.18 -0.04 2.79 2.90 5rubB1 ASN 198 HD21 -0.07 0.02 0.06 -0.04 7.03 6.99 5rubB1 ASN 198 HD22 -0.06 0.03 0.07 -0.04 7.74 7.74 5rubB1 GLN 199 H -0.25 0.13 -0.23 -0.55 8.47 7.57 5rubB1 GLN 199 HA -0.29 0.12 0.35 -0.75 4.36 3.78 5rubB1 GLN 199 HB2 -0.88 0.02 0.02 -0.04 2.15 1.27 5rubB1 GLN 199 HB3 -1.14 -0.01 0.05 -0.04 2.02 0.88 5rubB1 GLN 199 HG2 -0.16 -0.00 -0.03 -0.04 2.40 2.16 5rubB1 GLN 199 HG3 -0.18 0.05 0.01 -0.04 2.39 2.23 5rubB1 GLN 199 HE21 -0.06 0.46 0.11 -0.04 6.97 7.43 5rubB1 GLN 199 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.56 5rubB1 PRO 200 HA -0.13 0.14 0.50 -0.51 4.44 4.43 5rubB1 PRO 200 HB2 -0.02 0.05 0.00 -0.04 2.28 2.27 5rubB1 PRO 200 HB3 -0.06 0.05 0.13 -0.04 2.02 2.10 5rubB1 PRO 200 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 5rubB1 PRO 200 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 5rubB1 PRO 200 HD2 -0.30 0.06 0.20 -0.04 3.68 3.59 5rubB1 PRO 200 HD3 -0.15 0.19 0.20 -0.04 3.65 3.84 5rubB1 PHE 201 H -0.66 0.06 -0.32 -0.55 8.34 6.87 5rubB1 PHE 201 HA -0.01 0.14 0.55 -0.75 4.62 4.54 5rubB1 PHE 201 HB2 -0.01 0.05 0.06 -0.04 3.15 3.20 5rubB1 PHE 201 HB3 -0.01 -0.00 0.01 -0.04 3.06 3.01 5rubB1 PHE 201 HD2 -0.02 0.07 -0.35 -0.04 7.28 6.94 5rubB1 PHE 201 HE2 -0.03 -0.02 -0.11 -0.04 7.38 7.18 5rubB1 PHE 201 HZ -0.03 -0.03 -0.09 -0.04 7.32 7.13 5rubB1 ALA 202 H -0.33 0.29 -0.66 -0.55 8.40 7.15 5rubB1 ALA 202 HA 0.02 0.07 0.50 -0.75 4.34 4.18 5rubB1 ALA 202 HB3 0.03 0.02 -0.00 -0.04 1.41 1.41 5rubB1 PRO 203 HA -0.12 0.13 0.39 -0.51 4.44 4.33 5rubB1 PRO 203 HB2 -0.06 -0.20 0.05 -0.04 2.28 2.03 5rubB1 PRO 203 HB3 -0.08 0.09 0.10 -0.04 2.02 2.09 5rubB1 PRO 203 HG2 -0.03 0.00 0.07 -0.04 2.03 2.03 5rubB1 PRO 203 HG3 -0.05 0.18 0.07 -0.04 2.03 2.19 5rubB1 PRO 203 HD2 -0.01 0.07 0.01 -0.04 3.68 3.70 5rubB1 PRO 203 HD3 -0.05 0.20 -0.28 -0.04 3.65 3.47 5rubB1 LEU 204 H -0.10 0.14 0.28 -0.55 8.37 8.14 5rubB1 LEU 204 HA -0.04 0.13 0.42 -0.75 4.35 4.11 5rubB1 LEU 204 HB2 -0.06 0.10 -0.19 -0.04 1.64 1.45 5rubB1 LEU 204 HB3 -0.09 -0.06 0.08 -0.04 1.64 1.53 5rubB1 LEU 204 HG 0.04 0.00 0.02 -0.04 1.64 1.66 5rubB1 LEU 204 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 5rubB1 LEU 204 HD23 0.02 0.00 -0.24 -0.04 0.89 0.63 5rubB1 ARG 205 H -0.14 0.07 -0.17 -0.55 8.46 7.67 5rubB1 ARG 205 HA -0.25 0.14 0.45 -0.75 4.34 3.93 5rubB1 ARG 205 HB2 -0.17 -0.05 0.06 -0.04 1.90 1.71 5rubB1 ARG 205 HB3 -0.21 0.07 0.01 -0.04 1.80 1.62 5rubB1 ARG 205 HG2 -1.35 0.08 0.00 -0.04 1.67 0.36 5rubB1 ARG 205 HG3 -0.40 -0.06 0.01 -0.04 1.67 1.18 5rubB1 ARG 205 HD2 -0.22 -0.02 0.00 -0.04 3.22 2.95 5rubB1 ARG 205 HD3 -0.21 0.00 -0.00 -0.04 3.22 2.97 5rubB1 ASP 206 H -0.03 0.12 -0.24 -0.55 8.40 7.70 5rubB1 ASP 206 HA 0.03 0.09 0.48 -0.75 4.63 4.48 5rubB1 ASP 206 HB2 -0.01 0.11 0.13 -0.04 2.71 2.89 5rubB1 ASP 206 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.63 5rubB1 THR 207 H 0.00 0.65 -0.04 -0.55 8.28 8.35 5rubB1 THR 207 HA 0.07 -0.02 0.43 -0.75 4.39 4.11 5rubB1 THR 207 HB -0.03 0.07 0.02 -0.04 4.32 4.34 5rubB1 THR 207 HG23 -0.13 -0.00 -0.11 -0.04 1.22 0.93 5rubB1 ILE 208 H 0.10 0.58 -0.10 -0.55 8.25 8.28 5rubB1 ILE 208 HA 0.07 -0.01 0.40 -0.75 4.18 3.88 5rubB1 ILE 208 HB 0.37 0.11 0.08 -0.04 1.89 2.40 5rubB1 ILE 208 HG12 0.14 0.04 0.11 -0.04 1.49 1.74 5rubB1 ILE 208 HG13 0.25 -0.00 -0.00 -0.04 1.21 1.41 5rubB1 ILE 208 HG23 0.15 -0.00 -0.11 -0.04 0.93 0.93 5rubB1 ILE 208 HD13 0.32 -0.01 -0.05 -0.04 0.88 1.10 5rubB1 ALA 209 H 0.08 0.37 -0.32 -0.55 8.40 7.98 5rubB1 ALA 209 HA -0.13 0.09 0.41 -0.75 4.34 3.96 5rubB1 ALA 209 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 5rubB1 LEU 210 H 0.00 0.44 -0.16 -0.55 8.37 8.11 5rubB1 LEU 210 HA -0.02 0.01 0.40 -0.75 4.35 3.99 5rubB1 LEU 210 HB2 0.05 0.15 0.09 -0.04 1.64 1.89 5rubB1 LEU 210 HB3 0.02 -0.08 0.02 -0.04 1.64 1.56 5rubB1 LEU 210 HG 0.02 0.22 0.05 -0.04 1.64 1.89 5rubB1 LEU 210 HD13 0.03 -0.06 -0.16 -0.04 0.93 0.70 5rubB1 LEU 210 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 5rubB1 VAL 211 H -0.02 0.56 -0.10 -0.55 8.24 8.13 5rubB1 VAL 211 HA -0.00 0.00 0.52 -0.75 4.13 3.90 5rubB1 VAL 211 HB -0.11 0.08 0.09 -0.04 2.12 2.13 5rubB1 VAL 211 HG13 -0.54 -0.00 -0.16 -0.04 0.97 0.23 5rubB1 VAL 211 HG23 0.17 0.03 -0.07 -0.04 0.95 1.03 5rubB1 ALA 212 H -0.37 0.59 -0.19 -0.55 8.40 7.88 5rubB1 ALA 212 HA -0.77 0.04 0.37 -0.75 4.34 3.23 5rubB1 ALA 212 HB3 -0.78 0.06 0.02 -0.04 1.41 0.67 5rubB1 ASP 213 H -0.13 0.34 -0.29 -0.55 8.40 7.77 5rubB1 ASP 213 HA -0.06 0.06 0.61 -0.75 4.63 4.48 5rubB1 ASP 213 HB2 -0.05 0.12 0.18 -0.04 2.71 2.92 5rubB1 ASP 213 HB3 -0.03 -0.06 0.03 -0.04 2.70 2.60 5rubB1 ALA 214 H 0.04 0.46 -0.08 -0.55 8.40 8.27 5rubB1 ALA 214 HA 0.15 -0.02 0.40 -0.75 4.34 4.12 5rubB1 ALA 214 HB3 0.23 -0.00 0.10 -0.04 1.41 1.70 5rubB1 MET 215 H 0.09 0.27 -0.58 -0.55 8.47 7.71 5rubB1 MET 215 HA -0.38 0.08 0.48 -0.75 4.52 3.95 5rubB1 MET 215 HB2 -0.11 0.01 -0.00 -0.04 2.15 2.00 5rubB1 MET 215 HB3 -0.03 0.16 0.10 -0.04 2.03 2.22 5rubB1 MET 215 HG2 -0.25 -0.03 -0.20 -0.04 2.63 2.11 5rubB1 MET 215 HG3 -0.83 -0.03 -0.05 -0.04 2.56 1.61 5rubB1 MET 215 HE3 -0.13 -0.03 -0.28 -0.04 2.10 1.61 5rubB1 ARG 216 H -0.04 0.35 -0.10 -0.55 8.46 8.12 5rubB1 ARG 216 HA -0.05 0.07 0.44 -0.75 4.34 4.04 5rubB1 ARG 216 HB2 -0.03 0.10 0.25 -0.04 1.90 2.17 5rubB1 ARG 216 HB3 -0.03 -0.06 0.04 -0.04 1.80 1.72 5rubB1 ARG 216 HG2 -0.06 -0.03 0.08 -0.04 1.67 1.62 5rubB1 ARG 216 HG3 -0.08 0.20 0.14 -0.04 1.67 1.90 5rubB1 ARG 216 HD2 -0.06 -0.03 0.06 -0.04 3.22 3.14 5rubB1 ARG 216 HD3 -0.04 -0.05 0.03 -0.04 3.22 3.12 5rubB1 ARG 217 H 0.05 0.52 -0.10 -0.55 8.46 8.37 5rubB1 ARG 217 HA 0.05 0.01 0.39 -0.75 4.34 4.04 5rubB1 ARG 217 HB2 0.19 0.05 0.13 -0.04 1.90 2.23 5rubB1 ARG 217 HB3 0.13 -0.02 -0.03 -0.04 1.80 1.84 5rubB1 ARG 217 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 5rubB1 ARG 217 HG3 0.02 0.19 0.05 -0.04 1.67 1.89 5rubB1 ARG 217 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.06 5rubB1 ARG 217 HD3 -0.04 -0.04 -0.03 -0.04 3.22 3.07 5rubB1 ALA 218 H 0.19 0.51 -0.14 -0.55 8.40 8.41 5rubB1 ALA 218 HA 0.01 -0.03 0.32 -0.75 4.34 3.88 5rubB1 ALA 218 HB3 0.05 0.04 0.03 -0.04 1.41 1.49 5rubB1 GLN 219 H -0.04 0.42 -0.37 -0.55 8.47 7.92 5rubB1 GLN 219 HA -0.05 0.25 0.49 -0.75 4.36 4.30 5rubB1 GLN 219 HB2 -0.05 0.05 0.16 -0.04 2.15 2.27 5rubB1 GLN 219 HB3 -0.02 -0.07 -0.03 -0.04 2.02 1.86 5rubB1 GLN 219 HG2 -0.12 0.16 0.16 -0.04 2.40 2.56 5rubB1 GLN 219 HG3 -0.19 0.28 0.15 -0.04 2.39 2.59 5rubB1 GLN 219 HE21 -0.06 -0.03 -0.01 -0.04 6.97 6.83 5rubB1 GLN 219 HE22 -0.05 -0.00 -0.01 -0.04 7.69 7.59 5rubB1 ASP 220 H 0.01 0.46 -0.06 -0.55 8.40 8.26 5rubB1 ASP 220 HA 0.01 0.03 0.47 -0.75 4.63 4.39 5rubB1 ASP 220 HB2 0.02 0.05 0.17 -0.04 2.71 2.91 5rubB1 ASP 220 HB3 0.01 -0.07 0.04 -0.04 2.70 2.64 5rubB1 GLU 221 H 0.04 0.55 -0.19 -0.55 8.60 8.45 5rubB1 GLU 221 HA 0.03 0.03 0.46 -0.75 4.29 4.05 5rubB1 GLU 221 HB2 0.05 0.15 0.06 -0.04 2.09 2.31 5rubB1 GLU 221 HB3 0.05 -0.08 0.04 -0.04 1.99 1.96 5rubB1 GLU 221 HG2 0.06 -0.09 0.00 -0.04 2.34 2.27 5rubB1 GLU 221 HG3 0.08 0.15 0.08 -0.04 2.34 2.60 5rubB1 THR 222 H 0.01 0.26 -0.23 -0.55 8.28 7.76 5rubB1 THR 222 HA 0.00 0.07 0.77 -0.75 4.39 4.48 5rubB1 THR 222 HB -0.01 0.60 0.24 -0.04 4.32 5.11 5rubB1 THR 222 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.12 5rubB1 GLY 223 H 0.00 0.25 -0.12 -0.55 8.43 8.02 5rubB1 GLY 223 HA2 0.00 0.04 0.30 -0.51 4.01 3.84 5rubB1 GLY 223 HA3 0.01 -0.01 0.41 -0.51 4.01 3.90 5rubB1 GLU 224 H -0.01 0.13 -0.15 -0.55 8.60 8.02 5rubB1 GLU 224 HA -0.00 0.18 1.01 -0.75 4.29 4.73 5rubB1 GLU 224 HB2 -0.01 -0.01 -0.10 -0.04 2.09 1.93 5rubB1 GLU 224 HB3 -0.01 0.09 -0.06 -0.04 1.99 1.97 5rubB1 GLU 224 HG2 0.01 0.03 -0.09 -0.04 2.34 2.25 5rubB1 GLU 224 HG3 0.01 0.14 -0.30 -0.04 2.34 2.15 5rubB1 ALA 225 H -0.03 0.17 0.14 -0.55 8.40 8.14 5rubB1 ALA 225 HA -0.02 -0.00 0.59 -0.75 4.34 4.16 5rubB1 ALA 225 HB3 -0.17 0.01 0.04 -0.04 1.41 1.25 5rubB1 LYS 226 H -0.06 0.10 0.22 -0.55 8.42 8.14 5rubB1 LYS 226 HA -0.21 0.26 0.96 -0.75 4.32 4.58 5rubB1 LYS 226 HB2 -0.80 -0.08 0.07 -0.04 1.87 1.03 5rubB1 LYS 226 HB3 -1.86 -0.03 0.04 -0.04 1.79 -0.10 5rubB1 LYS 226 HG2 -0.27 0.06 -0.22 -0.04 1.46 0.99 5rubB1 LYS 226 HG3 -0.53 -0.11 -0.07 -0.04 1.46 0.71 5rubB1 LYS 226 HD2 0.02 -0.06 0.10 -0.04 1.69 1.70 5rubB1 LYS 226 HD3 -0.12 0.04 0.10 -0.04 1.68 1.66 5rubB1 LYS 226 HE2 -0.05 -0.06 -0.34 -0.04 2.99 2.49 5rubB1 LYS 226 HE3 -0.03 -0.04 -0.13 -0.04 2.99 2.75 5rubB1 LEU 227 H 0.07 0.74 0.42 -0.55 8.37 9.06 5rubB1 LEU 227 HA 0.05 0.34 1.00 -0.75 4.35 4.98 5rubB1 LEU 227 HB2 0.28 -0.18 -0.02 -0.04 1.64 1.67 5rubB1 LEU 227 HB3 0.09 0.05 0.01 -0.04 1.64 1.74 5rubB1 LEU 227 HG 0.00 0.03 -0.36 -0.04 1.64 1.27 5rubB1 LEU 227 HD13 0.10 -0.04 -0.18 -0.04 0.93 0.76 5rubB1 LEU 227 HD23 -0.08 0.03 -0.08 -0.04 0.89 0.72 5rubB1 PHE 228 H 0.07 0.59 0.33 -0.55 8.34 8.77 5rubB1 PHE 228 HA 0.08 0.20 1.03 -0.75 4.62 5.17 5rubB1 PHE 228 HB2 0.55 0.05 -0.18 -0.04 3.15 3.52 5rubB1 PHE 228 HB3 -0.13 0.00 0.03 -0.04 3.06 2.91 5rubB1 PHE 228 HD2 0.10 0.04 -0.10 -0.04 7.28 7.28 5rubB1 PHE 228 HE2 0.12 -0.05 -0.17 -0.04 7.38 7.23 5rubB1 PHE 228 HZ 0.26 -0.07 -0.11 -0.04 7.32 7.36 5rubB1 SER 229 H -0.92 0.75 0.37 -0.55 8.46 8.12 5rubB1 SER 229 HA -0.24 0.24 0.83 -0.75 4.49 4.56 5rubB1 SER 229 HB2 -0.36 0.04 -0.09 -0.04 3.95 3.50 5rubB1 SER 229 HB3 -0.37 -0.13 0.20 -0.04 3.93 3.59 5rubB1 ALA 230 H -0.22 0.64 0.20 -0.55 8.40 8.47 5rubB1 ALA 230 HA -0.23 0.02 0.74 -0.75 4.34 4.11 5rubB1 ALA 230 HB3 0.16 0.05 0.01 -0.04 1.41 1.58 5rubB1 ASN 231 H -0.08 0.15 0.20 -0.55 8.53 8.26 5rubB1 ASN 231 HA -0.08 0.06 0.54 -0.75 4.76 4.53 5rubB1 ASN 231 HB2 -0.10 -0.01 0.09 -0.04 2.88 2.82 5rubB1 ASN 231 HB3 -0.05 0.17 0.26 -0.04 2.79 3.13 5rubB1 ASN 231 HD21 -0.03 -0.11 -0.09 -0.04 7.03 6.76 5rubB1 ASN 231 HD22 -0.05 0.55 -0.01 -0.04 7.74 8.20 5rubB1 ILE 232 H -0.03 0.63 0.40 -0.55 8.25 8.70 5rubB1 ILE 232 HA 0.00 0.19 0.89 -0.75 4.18 4.51 5rubB1 ILE 232 HB 0.01 -0.02 0.21 -0.04 1.89 2.06 5rubB1 ILE 232 HG12 -0.03 0.05 -0.05 -0.04 1.49 1.42 5rubB1 ILE 232 HG13 0.00 -0.07 -0.20 -0.04 1.21 0.91 5rubB1 ILE 232 HG23 -0.04 0.03 -0.22 -0.04 0.93 0.66 5rubB1 ILE 232 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.79 5rubB1 THR 233 H -0.02 0.05 0.06 -0.55 8.28 7.82 5rubB1 THR 233 HA -0.01 0.02 0.42 -0.75 4.39 4.07 5rubB1 THR 233 HB -0.01 0.09 0.06 -0.04 4.32 4.41 5rubB1 THR 233 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 5rubB1 ALA 234 H -0.00 0.32 0.22 -0.55 8.40 8.39 5rubB1 ALA 234 HA -0.00 0.08 0.41 -0.75 4.34 4.08 5rubB1 ALA 234 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 5rubB1 ASP 235 H 0.01 0.12 0.14 -0.55 8.40 8.12 5rubB1 ASP 235 HA 0.00 0.21 0.73 -0.75 4.63 4.82 5rubB1 ASP 235 HB2 0.01 -0.07 0.15 -0.04 2.71 2.76 5rubB1 ASP 235 HB3 0.01 0.05 0.01 -0.04 2.70 2.72 5rubB1 ASP 236 H 0.03 0.02 0.07 -0.55 8.40 7.97 5rubB1 ASP 236 HA 0.07 0.27 0.70 -0.75 4.63 4.91 5rubB1 ASP 236 HB2 0.06 0.08 0.11 -0.04 2.71 2.92 5rubB1 ASP 236 HB3 0.07 -0.07 0.19 -0.04 2.70 2.84 5rubB1 PRO 237 HA -0.08 0.11 0.31 -0.51 4.44 4.28 5rubB1 PRO 237 HB2 -0.47 0.03 0.01 -0.04 2.28 1.81 5rubB1 PRO 237 HB3 -0.23 0.11 0.08 -0.04 2.02 1.93 5rubB1 PRO 237 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 5rubB1 PRO 237 HG3 -0.04 0.10 0.05 -0.04 2.03 2.10 5rubB1 PRO 237 HD2 0.13 0.05 0.24 -0.04 3.68 4.06 5rubB1 PRO 237 HD3 0.04 0.44 0.38 -0.04 3.65 4.47 5rubB1 PHE 238 H 0.20 0.13 -0.29 -0.55 8.34 7.83 5rubB1 PHE 238 HA 0.02 0.15 0.46 -0.75 4.62 4.49 5rubB1 PHE 238 HB2 0.01 -0.01 0.01 -0.04 3.15 3.11 5rubB1 PHE 238 HB3 0.01 0.06 0.04 -0.04 3.06 3.14 5rubB1 PHE 238 HD2 0.00 -0.02 0.02 -0.04 7.28 7.24 5rubB1 PHE 238 HE2 -0.01 0.04 -0.01 -0.04 7.38 7.36 5rubB1 PHE 238 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 5rubB1 GLU 239 H 0.09 0.35 -0.25 -0.55 8.60 8.24 5rubB1 GLU 239 HA 0.07 0.11 0.58 -0.75 4.29 4.30 5rubB1 GLU 239 HB2 0.05 -0.04 0.09 -0.04 2.09 2.16 5rubB1 GLU 239 HB3 0.04 0.15 0.15 -0.04 1.99 2.30 5rubB1 GLU 239 HG2 0.01 -0.08 0.01 -0.04 2.34 2.24 5rubB1 GLU 239 HG3 0.02 0.10 -0.28 -0.04 2.34 2.14 5rubB1 ILE 240 H 0.02 0.31 -0.14 -0.55 8.25 7.89 5rubB1 ILE 240 HA 0.04 0.29 0.43 -0.75 4.18 4.19 5rubB1 ILE 240 HB -0.01 0.14 0.17 -0.04 1.89 2.14 5rubB1 ILE 240 HG12 0.01 0.08 0.04 -0.04 1.49 1.58 5rubB1 ILE 240 HG13 0.00 -0.05 -0.22 -0.04 1.21 0.91 5rubB1 ILE 240 HG23 0.06 0.02 -0.12 -0.04 0.93 0.85 5rubB1 ILE 240 HD13 -0.02 0.05 -0.02 -0.04 0.88 0.85 5rubB1 ILE 241 H 0.01 0.54 -0.08 -0.55 8.25 8.17 5rubB1 ILE 241 HA 0.33 0.07 0.31 -0.75 4.18 4.13 5rubB1 ILE 241 HB -0.03 -0.01 0.09 -0.04 1.89 1.89 5rubB1 ILE 241 HG12 -0.16 0.03 -0.02 -0.04 1.49 1.30 5rubB1 ILE 241 HG13 -0.15 0.16 0.09 -0.04 1.21 1.27 5rubB1 ILE 241 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 5rubB1 ILE 241 HD13 -0.35 -0.02 -0.04 -0.04 0.88 0.43 5rubB1 ALA 242 H 0.10 0.23 -0.51 -0.55 8.40 7.67 5rubB1 ALA 242 HA 0.13 0.03 0.46 -0.75 4.34 4.20 5rubB1 ALA 242 HB3 0.08 0.02 0.12 -0.04 1.41 1.59 5rubB1 ARG 243 H 0.08 0.62 -0.17 -0.55 8.46 8.44 5rubB1 ARG 243 HA 0.09 -0.03 0.45 -0.75 4.34 4.10 5rubB1 ARG 243 HB2 0.04 0.19 0.26 -0.04 1.90 2.35 5rubB1 ARG 243 HB3 0.04 -0.01 0.08 -0.04 1.80 1.86 5rubB1 ARG 243 HG2 0.02 -0.12 0.03 -0.04 1.67 1.56 5rubB1 ARG 243 HG3 0.03 0.16 0.07 -0.04 1.67 1.89 5rubB1 ARG 243 HD2 0.01 0.14 -0.20 -0.04 3.22 3.13 5rubB1 ARG 243 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 5rubB1 GLY 244 H 0.06 0.67 -0.02 -0.55 8.43 8.59 5rubB1 GLY 244 HA2 -0.26 0.00 0.34 -0.51 4.01 3.58 5rubB1 GLY 244 HA3 -0.51 0.10 0.27 -0.51 4.01 3.36 5rubB1 GLU 245 H 0.19 0.64 -0.12 -0.55 8.60 8.76 5rubB1 GLU 245 HA 0.14 0.04 0.38 -0.75 4.29 4.09 5rubB1 GLU 245 HB2 0.17 0.07 0.10 -0.04 2.09 2.39 5rubB1 GLU 245 HB3 0.14 -0.06 -0.02 -0.04 1.99 2.01 5rubB1 GLU 245 HG2 0.30 -0.02 0.04 -0.04 2.34 2.62 5rubB1 GLU 245 HG3 0.40 0.15 0.09 -0.04 2.34 2.93 5rubB1 TYR 246 H 0.19 0.48 -0.32 -0.55 8.29 8.08 5rubB1 TYR 246 HA 0.04 0.02 0.47 -0.75 4.56 4.33 5rubB1 TYR 246 HB2 0.04 -0.00 0.10 -0.04 3.06 3.16 5rubB1 TYR 246 HB3 0.03 0.09 0.15 -0.04 2.98 3.22 5rubB1 TYR 246 HD2 0.03 0.04 -0.10 -0.04 7.15 7.08 5rubB1 TYR 246 HE2 0.01 -0.00 -0.00 -0.04 6.85 6.82 5rubB1 VAL 247 H 0.11 0.62 -0.11 -0.55 8.24 8.31 5rubB1 VAL 247 HA 0.10 -0.02 0.46 -0.75 4.13 3.90 5rubB1 VAL 247 HB 0.01 0.17 0.16 -0.04 2.12 2.41 5rubB1 VAL 247 HG13 0.18 -0.02 -0.09 -0.04 0.97 1.00 5rubB1 VAL 247 HG23 0.20 0.02 -0.02 -0.04 0.95 1.12 5rubB1 LEU 248 H -0.05 0.67 -0.00 -0.55 8.37 8.44 5rubB1 LEU 248 HA 0.02 0.03 0.32 -0.75 4.35 3.97 5rubB1 LEU 248 HB2 0.01 0.02 0.09 -0.04 1.64 1.71 5rubB1 LEU 248 HB3 0.01 -0.02 0.00 -0.04 1.64 1.60 5rubB1 LEU 248 HG -0.24 0.29 0.07 -0.04 1.64 1.72 5rubB1 LEU 248 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.71 5rubB1 LEU 248 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.69 5rubB1 GLU 249 H -0.02 0.44 -0.28 -0.55 8.60 8.19 5rubB1 GLU 249 HA -0.01 0.03 0.44 -0.75 4.29 3.99 5rubB1 GLU 249 HB2 -0.00 0.13 0.17 -0.04 2.09 2.35 5rubB1 GLU 249 HB3 -0.14 0.08 0.14 -0.04 1.99 2.03 5rubB1 GLU 249 HG2 -0.06 -0.02 -0.23 -0.04 2.34 1.99 5rubB1 GLU 249 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 5rubB1 THR 250 H -0.24 0.55 -0.15 -0.55 8.28 7.89 5rubB1 THR 250 HA -0.20 -0.00 0.45 -0.75 4.39 3.89 5rubB1 THR 250 HB -0.35 0.07 0.05 -0.04 4.32 4.05 5rubB1 THR 250 HG23 -0.28 -0.04 -0.14 -0.04 1.22 0.72 5rubB1 PHE 251 H 0.15 0.50 -0.27 -0.55 8.34 8.17 5rubB1 PHE 251 HA -0.08 0.04 0.45 -0.75 4.62 4.27 5rubB1 PHE 251 HB2 -0.05 0.13 -0.04 -0.04 3.15 3.15 5rubB1 PHE 251 HB3 -0.08 -0.09 -0.35 -0.04 3.06 2.50 5rubB1 PHE 251 HD2 -0.06 0.15 -0.03 -0.04 7.28 7.30 5rubB1 PHE 251 HE2 0.05 -0.03 -0.10 -0.04 7.38 7.26 5rubB1 PHE 251 HZ -0.18 -0.08 -0.18 -0.04 7.32 6.83 5rubB1 GLY 252 H 0.01 0.29 -0.67 -0.55 8.43 7.52 5rubB1 GLY 252 HA2 -0.01 0.11 0.33 -0.51 4.01 3.94 5rubB1 GLY 252 HA3 -0.02 -0.05 0.31 -0.51 4.01 3.74 5rubB1 GLU 253 H -0.03 0.14 0.25 -0.55 8.60 8.42 5rubB1 GLU 253 HA -0.01 0.04 0.43 -0.75 4.29 3.99 5rubB1 GLU 253 HB2 -0.02 0.01 0.15 -0.04 2.09 2.19 5rubB1 GLU 253 HB3 -0.02 -0.04 0.18 -0.04 1.99 2.06 5rubB1 GLU 253 HG2 -0.08 0.09 -0.19 -0.04 2.34 2.11 5rubB1 GLU 253 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.26 5rubB1 ASN 254 H -0.04 0.74 -0.30 -0.55 8.53 8.39 5rubB1 ASN 254 HA -0.48 0.12 0.63 -0.75 4.76 4.28 5rubB1 ASN 254 HB2 0.02 0.15 0.12 -0.04 2.88 3.14 5rubB1 ASN 254 HB3 -0.31 -0.03 0.15 -0.04 2.79 2.56 5rubB1 ASN 254 HD21 -0.11 -0.03 -0.02 -0.04 7.03 6.83 5rubB1 ASN 254 HD22 -0.09 0.06 0.04 -0.04 7.74 7.71 5rubB1 ALA 255 H -0.00 0.53 -0.50 -0.55 8.40 7.89 5rubB1 ALA 255 HA -0.01 -0.01 0.30 -0.75 4.34 3.87 5rubB1 ALA 255 HB3 0.03 0.05 0.06 -0.04 1.41 1.51 5rubB1 SER 256 H 0.05 0.18 -0.24 -0.55 8.46 7.91 5rubB1 SER 256 HA 0.06 0.10 0.45 -0.75 4.49 4.34 5rubB1 SER 256 HB2 0.07 0.03 0.11 -0.04 3.95 4.13 5rubB1 SER 256 HB3 0.07 -0.04 0.07 -0.04 3.93 3.99 5rubB1 HIS 257 H 0.09 0.53 -0.51 -0.55 8.41 7.98 5rubB1 HIS 257 HA -0.04 0.16 0.68 -0.75 4.63 4.66 5rubB1 HIS 257 HB2 -0.10 -0.01 0.14 -0.04 3.26 3.26 5rubB1 HIS 257 HB3 -0.09 0.09 0.38 -0.04 3.20 3.54 5rubB1 HIS 257 HD2 -0.02 -0.19 -0.26 -0.04 6.97 6.45 5rubB1 HIS 257 HE1 -0.06 -0.04 0.04 -0.04 7.75 7.64 5rubB1 VAL 258 H -0.06 0.44 -0.30 -0.55 8.24 7.77 5rubB1 VAL 258 HA -0.16 0.21 1.00 -0.75 4.13 4.42 5rubB1 VAL 258 HB -0.17 0.09 0.10 -0.04 2.12 2.10 5rubB1 VAL 258 HG13 -0.19 -0.01 -0.09 -0.04 0.97 0.63 5rubB1 VAL 258 HG23 -0.72 -0.01 -0.08 -0.04 0.95 0.10 5rubB1 ALA 259 H -0.09 0.66 0.46 -0.55 8.40 8.88 5rubB1 ALA 259 HA 0.14 0.19 0.79 -0.75 4.34 4.70 5rubB1 ALA 259 HB3 0.19 -0.04 -0.04 -0.04 1.41 1.48 5rubB1 LEU 260 H 0.11 0.75 0.23 -0.55 8.37 8.92 5rubB1 LEU 260 HA -0.05 0.19 0.83 -0.75 4.35 4.57 5rubB1 LEU 260 HB2 0.01 0.03 0.09 -0.04 1.64 1.73 5rubB1 LEU 260 HB3 -0.05 -0.05 0.00 -0.04 1.64 1.50 5rubB1 LEU 260 HG -0.08 0.05 -0.26 -0.04 1.64 1.30 5rubB1 LEU 260 HD13 -0.36 0.02 -0.07 -0.04 0.93 0.48 5rubB1 LEU 260 HD23 -0.19 0.02 -0.07 -0.04 0.89 0.60 5rubB1 LEU 261 H -0.06 0.64 -0.00 -0.55 8.37 8.40 5rubB1 LEU 261 HA -0.02 0.27 0.73 -0.75 4.35 4.58 5rubB1 LEU 261 HB2 -0.21 0.01 -0.28 -0.04 1.64 1.11 5rubB1 LEU 261 HB3 -0.15 -0.04 -0.41 -0.04 1.64 1.01 5rubB1 LEU 261 HG -0.16 -0.10 -0.25 -0.04 1.64 1.09 5rubB1 LEU 261 HD13 -0.60 0.02 -0.09 -0.04 0.93 0.22 5rubB1 LEU 261 HD23 -0.29 -0.01 -0.15 -0.04 0.89 0.39 5rubB1 VAL 262 H 0.00 0.68 0.27 -0.55 8.24 8.65 5rubB1 VAL 262 HA -0.03 0.03 0.77 -0.75 4.13 4.15 5rubB1 VAL 262 HB -0.08 0.02 -0.02 -0.04 2.12 2.01 5rubB1 VAL 262 HG13 -0.07 -0.01 -0.39 -0.04 0.97 0.46 5rubB1 VAL 262 HG23 -0.00 0.06 -0.34 -0.04 0.95 0.62 5rubB1 ASP 263 H -0.00 0.18 0.07 -0.55 8.40 8.10 5rubB1 ASP 263 HA 0.10 0.25 0.85 -0.75 4.63 5.07 5rubB1 ASP 263 HB2 0.11 0.06 0.11 -0.04 2.71 2.96 5rubB1 ASP 263 HB3 0.07 0.01 0.20 -0.04 2.70 2.94 5rubB1 GLY 264 H -0.34 0.44 0.17 -0.55 8.43 8.15 5rubB1 GLY 264 HA2 -0.18 0.12 0.31 -0.51 4.01 3.74 5rubB1 GLY 264 HA3 -0.66 0.12 0.20 -0.51 4.01 3.16 5rubB1 TYR 265 H 0.22 0.07 -0.35 -0.55 8.29 7.68 5rubB1 TYR 265 HA 0.16 0.18 0.60 -0.75 4.56 4.74 5rubB1 TYR 265 HB2 0.30 -0.07 0.00 -0.04 3.06 3.26 5rubB1 TYR 265 HB3 0.16 0.34 0.04 -0.04 2.98 3.47 5rubB1 TYR 265 HD2 0.12 0.03 -0.08 -0.04 7.15 7.17 5rubB1 TYR 265 HE2 0.02 0.04 -0.09 -0.04 6.85 6.79 5rubB1 VAL 266 H 0.18 0.08 -0.05 -0.55 8.24 7.90 5rubB1 VAL 266 HA 0.00 0.13 0.39 -0.75 4.13 3.90 5rubB1 VAL 266 HB 0.05 0.04 -0.04 -0.04 2.12 2.13 5rubB1 VAL 266 HG13 0.15 0.02 -0.05 -0.04 0.97 1.04 5rubB1 VAL 266 HG23 0.06 -0.01 -0.06 -0.04 0.95 0.90 5rubB1 ALA 267 H 0.01 0.21 -0.26 -0.55 8.40 7.81 5rubB1 ALA 267 HA -0.01 0.19 0.82 -0.75 4.34 4.59 5rubB1 ALA 267 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 5rubB1 GLY 268 H -0.03 0.03 -0.54 -0.55 8.43 7.35 5rubB1 GLY 268 HA2 -0.03 0.32 0.37 -0.51 4.01 4.16 5rubB1 GLY 268 HA3 -0.03 0.05 0.35 -0.51 4.01 3.87 5rubB1 ALA 269 H 0.01 0.21 0.16 -0.55 8.40 8.24 5rubB1 ALA 269 HA 0.02 0.08 0.38 -0.75 4.34 4.07 5rubB1 ALA 269 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 5rubB1 ALA 270 H -0.00 0.15 -0.11 -0.55 8.40 7.90 5rubB1 ALA 270 HA -0.01 0.07 0.48 -0.75 4.34 4.13 5rubB1 ALA 270 HB3 -0.01 0.03 0.06 -0.04 1.41 1.46 5rubB1 ALA 271 H -0.03 0.36 -0.35 -0.55 8.40 7.83 5rubB1 ALA 271 HA -0.03 0.04 0.45 -0.75 4.34 4.05 5rubB1 ALA 271 HB3 -0.04 0.04 -0.05 -0.04 1.41 1.32 5rubB1 ILE 272 H -0.07 0.34 -0.16 -0.55 8.25 7.81 5rubB1 ILE 272 HA -0.08 0.02 0.31 -0.75 4.18 3.67 5rubB1 ILE 272 HB -0.05 0.10 0.14 -0.04 1.89 2.05 5rubB1 ILE 272 HG12 -0.27 0.01 -0.05 -0.04 1.49 1.13 5rubB1 ILE 272 HG13 -0.38 0.02 -0.05 -0.04 1.21 0.76 5rubB1 ILE 272 HG23 0.02 0.03 -0.23 -0.04 0.93 0.71 5rubB1 ILE 272 HD13 -0.57 -0.04 -0.10 -0.04 0.88 0.13 5rubB1 THR 273 H -0.01 0.53 -0.03 -0.55 8.28 8.22 5rubB1 THR 273 HA -0.01 0.13 0.38 -0.75 4.39 4.14 5rubB1 THR 273 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 5rubB1 THR 273 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 5rubB1 THR 274 H -0.03 0.36 -0.48 -0.55 8.28 7.57 5rubB1 THR 274 HA -0.08 0.00 0.35 -0.75 4.39 3.91 5rubB1 THR 274 HB -0.04 0.08 0.14 -0.04 4.32 4.46 5rubB1 THR 274 HG23 -0.12 -0.03 -0.05 -0.04 1.22 0.98 5rubB1 ALA 275 H 0.01 0.41 -0.14 -0.55 8.40 8.13 5rubB1 ALA 275 HA 0.26 -0.03 0.35 -0.75 4.34 4.17 5rubB1 ALA 275 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 5rubB1 ARG 276 H 0.01 0.65 -0.05 -0.55 8.46 8.51 5rubB1 ARG 276 HA 0.02 0.07 0.31 -0.75 4.34 3.98 5rubB1 ARG 276 HB2 -0.00 -0.07 -0.00 -0.04 1.90 1.79 5rubB1 ARG 276 HB3 -0.00 -0.07 0.09 -0.04 1.80 1.78 5rubB1 ARG 276 HG2 0.00 0.23 0.10 -0.04 1.67 1.96 5rubB1 ARG 276 HG3 -0.01 -0.05 -0.12 -0.04 1.67 1.45 5rubB1 ARG 276 HD2 -0.01 -0.08 0.14 -0.04 3.22 3.22 5rubB1 ARG 276 HD3 -0.03 0.28 0.15 -0.04 3.22 3.59 5rubB1 ARG 277 H -0.04 0.48 -0.20 -0.55 8.46 8.15 5rubB1 ARG 277 HA -0.04 0.15 0.73 -0.75 4.34 4.42 5rubB1 ARG 277 HB2 -0.07 0.03 0.09 -0.04 1.90 1.91 5rubB1 ARG 277 HB3 -0.06 -0.08 0.04 -0.04 1.80 1.66 5rubB1 ARG 277 HG2 -0.03 0.06 -0.02 -0.04 1.67 1.64 5rubB1 ARG 277 HG3 -0.03 0.04 0.05 -0.04 1.67 1.69 5rubB1 ARG 277 HD2 -0.04 -0.07 -0.00 -0.04 3.22 3.06 5rubB1 ARG 277 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.12 5rubB1 ARG 278 H -0.16 0.49 -0.04 -0.55 8.46 8.20 5rubB1 ARG 278 HA -0.30 0.05 0.62 -0.75 4.34 3.96 5rubB1 ARG 278 HB2 -0.36 -0.05 0.11 -0.04 1.90 1.56 5rubB1 ARG 278 HB3 -0.69 0.03 0.09 -0.04 1.80 1.18 5rubB1 ARG 278 HG2 -0.54 -0.12 0.00 -0.04 1.67 0.98 5rubB1 ARG 278 HG3 -2.00 -0.00 -0.11 -0.04 1.67 -0.48 5rubB1 ARG 278 HD2 -0.46 0.06 0.15 -0.04 3.22 2.93 5rubB1 ARG 278 HD3 -0.29 -0.01 0.06 -0.04 3.22 2.94 5rubB1 PHE 279 H -0.05 0.61 -0.19 -0.55 8.34 8.16 5rubB1 PHE 279 HA 0.00 0.06 0.66 -0.75 4.62 4.59 5rubB1 PHE 279 HB2 -0.00 0.10 0.13 -0.04 3.15 3.34 5rubB1 PHE 279 HB3 0.01 -0.06 0.08 -0.04 3.06 3.05 5rubB1 PHE 279 HD2 0.00 0.03 -0.04 -0.04 7.28 7.23 5rubB1 PHE 279 HE2 0.00 -0.03 -0.12 -0.04 7.38 7.19 5rubB1 PHE 279 HZ 0.01 0.07 0.05 -0.04 7.32 7.41 5rubB1 PRO 280 HA 0.03 0.18 0.57 -0.51 4.44 4.71 5rubB1 PRO 280 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 5rubB1 PRO 280 HB3 -0.00 0.19 0.16 -0.04 2.02 2.33 5rubB1 PRO 280 HG2 0.02 -0.06 0.02 -0.04 2.03 1.96 5rubB1 PRO 280 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 5rubB1 PRO 280 HD2 0.02 0.06 -0.01 -0.04 3.68 3.71 5rubB1 PRO 280 HD3 -0.04 0.25 -0.52 -0.04 3.65 3.30 5rubB1 ASP 281 H 0.08 0.03 -0.34 -0.55 8.40 7.62 5rubB1 ASP 281 HA 0.04 0.12 0.44 -0.75 4.63 4.47 5rubB1 ASP 281 HB2 0.07 -0.02 -0.02 -0.04 2.71 2.70 5rubB1 ASP 281 HB3 0.05 -0.00 0.05 -0.04 2.70 2.75 5rubB1 ASN 282 H 0.10 0.32 -0.30 -0.55 8.53 8.10 5rubB1 ASN 282 HA 0.08 0.22 0.86 -0.75 4.76 5.17 5rubB1 ASN 282 HB2 0.06 -0.04 -0.02 -0.04 2.88 2.83 5rubB1 ASN 282 HB3 0.04 0.07 -0.01 -0.04 2.79 2.84 5rubB1 ASN 282 HD21 -0.01 0.21 0.07 -0.04 7.03 7.26 5rubB1 ASN 282 HD22 -0.01 0.66 0.17 -0.04 7.74 8.53 5rubB1 PHE 283 H 0.21 0.24 0.10 -0.55 8.34 8.34 5rubB1 PHE 283 HA -0.02 0.06 0.30 -0.75 4.62 4.21 5rubB1 PHE 283 HB2 -0.04 0.08 -0.04 -0.04 3.15 3.11 5rubB1 PHE 283 HB3 0.01 -0.03 0.06 -0.04 3.06 3.07 5rubB1 PHE 283 HD2 -0.04 0.02 -0.47 -0.04 7.28 6.76 5rubB1 PHE 283 HE2 -0.23 -0.11 -0.34 -0.04 7.38 6.65 5rubB1 PHE 283 HZ -0.24 0.00 -0.26 -0.04 7.32 6.79 5rubB1 LEU 284 H -0.28 0.21 0.24 -0.55 8.37 7.99 5rubB1 LEU 284 HA 0.05 0.20 0.71 -0.75 4.35 4.56 5rubB1 LEU 284 HB2 -0.03 0.25 0.09 -0.04 1.64 1.91 5rubB1 LEU 284 HB3 -0.11 -0.13 0.33 -0.04 1.64 1.69 5rubB1 LEU 284 HG 0.02 -0.01 -0.08 -0.04 1.64 1.53 5rubB1 LEU 284 HD13 -0.01 0.03 -0.11 -0.04 0.93 0.80 5rubB1 LEU 284 HD23 0.01 -0.03 -0.28 -0.04 0.89 0.54 5rubB1 HIS 285 H 0.23 0.77 0.23 -0.55 8.41 9.09 5rubB1 HIS 285 HA 0.15 0.09 0.50 -0.75 4.63 4.62 5rubB1 HIS 285 HB2 0.43 0.05 -0.18 -0.04 3.26 3.52 5rubB1 HIS 285 HB3 0.15 -0.03 -0.05 -0.04 3.20 3.22 5rubB1 HIS 285 HD2 0.22 0.05 -0.63 -0.04 6.97 6.56 5rubB1 HIS 285 HE1 0.24 0.01 -0.18 -0.04 7.75 7.78 5rubB1 TYR 286 H 0.24 0.78 0.35 -0.55 8.29 9.11 5rubB1 TYR 286 HA 0.09 0.18 0.90 -0.75 4.56 4.97 5rubB1 TYR 286 HB2 -0.02 0.04 0.08 -0.04 3.06 3.13 5rubB1 TYR 286 HB3 -0.03 0.11 0.29 -0.04 2.98 3.31 5rubB1 TYR 286 HD2 -0.01 0.05 -0.41 -0.04 7.15 6.73 5rubB1 TYR 286 HE2 0.08 -0.02 -0.10 -0.04 6.85 6.77 5rubB1 HIS 287 H 0.25 0.46 0.30 -0.55 8.41 8.88 5rubB1 HIS 287 HA 0.21 0.09 0.65 -0.75 4.63 4.82 5rubB1 HIS 287 HB2 -0.06 0.12 -0.01 -0.04 3.26 3.27 5rubB1 HIS 287 HB3 0.05 -0.09 0.05 -0.04 3.20 3.16 5rubB1 HIS 287 HD2 0.11 0.09 0.04 -0.04 6.97 7.17 5rubB1 HIS 287 HE1 0.03 0.02 0.02 -0.04 7.75 7.77 5rubB1 ARG 288 H -0.57 0.17 0.16 -0.55 8.46 7.66 5rubB1 ARG 288 HA 0.21 0.17 0.72 -0.75 4.34 4.68 5rubB1 ARG 288 HB2 -0.29 0.01 0.11 -0.04 1.90 1.69 5rubB1 ARG 288 HB3 -0.52 -0.10 0.11 -0.04 1.80 1.25 5rubB1 ARG 288 HG2 -0.38 0.00 -0.03 -0.04 1.67 1.23 5rubB1 ARG 288 HG3 -0.30 0.03 -0.16 -0.04 1.67 1.19 5rubB1 ARG 288 HD2 -0.65 0.04 -0.04 -0.04 3.22 2.53 5rubB1 ARG 288 HD3 -0.39 0.26 0.08 -0.04 3.22 3.13 5rubB1 ALA 289 H -0.19 0.05 -0.27 -0.55 8.40 7.45 5rubB1 ALA 289 HA 0.10 0.00 0.30 -0.75 4.34 3.98 5rubB1 ALA 289 HB3 0.24 0.02 0.06 -0.04 1.41 1.69 5rubB1 GLY 290 H 0.04 0.09 0.15 -0.55 8.43 8.17 5rubB1 GLY 290 HA2 -0.01 0.04 0.36 -0.51 4.01 3.88 5rubB1 GLY 290 HA3 0.16 0.16 0.43 -0.51 4.01 4.25 5rubB1 HIS 291 H -0.19 0.84 -0.15 -0.55 8.41 8.36 5rubB1 HIS 291 HA -2.33 0.10 0.35 -0.75 4.63 1.99 5rubB1 HIS 291 HB2 -0.28 0.00 0.07 -0.04 3.26 3.02 5rubB1 HIS 291 HB3 -0.28 0.07 0.13 -0.04 3.20 3.08 5rubB1 HIS 291 HD2 0.01 -0.00 -0.16 -0.04 6.97 6.78 5rubB1 HIS 291 HE1 -0.04 -0.03 -0.08 -0.04 7.75 7.56 5rubB1 GLY 292 H -1.13 0.05 -0.32 -0.55 8.43 6.49 5rubB1 GLY 292 HA2 -0.51 0.00 0.22 -0.51 4.01 3.21 5rubB1 GLY 292 HA3 -0.41 0.03 0.19 -0.51 4.01 3.31 5rubB1 ALA 293 H -0.24 0.45 -0.84 -0.55 8.40 7.22 5rubB1 ALA 293 HA -0.06 0.02 0.50 -0.75 4.34 4.05 5rubB1 ALA 293 HB3 0.04 -0.02 0.09 -0.04 1.41 1.49 5rubB1 VAL 294 H -0.12 0.62 0.23 -0.55 8.24 8.42 5rubB1 VAL 294 HA -0.09 0.23 0.99 -0.75 4.13 4.50 5rubB1 VAL 294 HB -0.16 -0.05 0.20 -0.04 2.12 2.07 5rubB1 VAL 294 HG13 -0.40 0.03 0.01 -0.04 0.97 0.57 5rubB1 VAL 294 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 5rubB1 THR 295 H -0.15 0.11 0.08 -0.55 8.28 7.76 5rubB1 THR 295 HA -0.09 0.63 0.56 -0.75 4.39 4.73 5rubB1 THR 295 HB 0.15 -0.19 -0.18 -0.04 4.32 4.05 5rubB1 THR 295 HG23 0.14 0.02 -0.13 -0.04 1.22 1.21 5rubB1 SER 296 H -0.11 0.07 -0.50 -0.55 8.46 7.38 5rubB1 SER 296 HA -0.04 0.00 0.40 -0.75 4.49 4.10 5rubB1 SER 296 HB2 -0.09 -0.11 0.12 -0.04 3.95 3.82 5rubB1 SER 296 HB3 -0.09 0.35 0.09 -0.04 3.93 4.24 5rubB1 PRO 297 HA -0.02 0.32 0.59 -0.51 4.44 4.82 5rubB1 PRO 297 HB2 -0.00 0.03 0.23 -0.04 2.28 2.49 5rubB1 PRO 297 HB3 -0.00 0.02 0.14 -0.04 2.02 2.14 5rubB1 PRO 297 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 5rubB1 PRO 297 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 5rubB1 PRO 297 HD2 -0.02 0.06 0.14 -0.04 3.68 3.82 5rubB1 PRO 297 HD3 -0.01 0.08 0.22 -0.04 3.65 3.90 5rubB1 GLN 298 H -0.03 -0.02 -0.44 -0.55 8.47 7.44 5rubB1 GLN 298 HA -0.02 0.16 0.74 -0.75 4.36 4.48 5rubB1 GLN 298 HB2 -0.03 0.00 -0.05 -0.04 2.15 2.03 5rubB1 GLN 298 HB3 -0.02 0.03 -0.21 -0.04 2.02 1.78 5rubB1 GLN 298 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 5rubB1 GLN 298 HG3 -0.02 0.05 0.08 -0.04 2.39 2.47 5rubB1 GLN 298 HE21 -0.02 -0.03 -0.10 -0.04 6.97 6.78 5rubB1 GLN 298 HE22 -0.03 0.00 -0.13 -0.04 7.69 7.49 5rubB1 SER 299 H -0.04 -0.07 0.01 -0.55 8.46 7.82 5rubB1 SER 299 HA -0.03 0.01 0.66 -0.75 4.49 4.38 5rubB1 SER 299 HB2 -0.04 -0.02 0.18 -0.04 3.95 4.02 5rubB1 SER 299 HB3 -0.05 0.40 0.26 -0.04 3.93 4.50 5rubB1 LYS 300 H -0.04 0.14 0.13 -0.55 8.42 8.09 5rubB1 LYS 300 HA -0.12 0.25 0.73 -0.75 4.32 4.43 5rubB1 LYS 300 HB2 -0.23 -0.01 0.07 -0.04 1.87 1.66 5rubB1 LYS 300 HB3 -0.78 -0.02 0.12 -0.04 1.79 1.06 5rubB1 LYS 300 HG2 -0.47 -0.04 -0.06 -0.04 1.46 0.85 5rubB1 LYS 300 HG3 -0.22 0.06 -0.19 -0.04 1.46 1.07 5rubB1 LYS 300 HD2 -0.08 0.11 -0.53 -0.04 1.69 1.14 5rubB1 LYS 300 HD3 -0.09 -0.04 -0.03 -0.04 1.68 1.48 5rubB1 LYS 300 HE2 -0.07 -0.06 -0.05 -0.04 2.99 2.76 5rubB1 LYS 300 HE3 -0.08 -0.00 -0.11 -0.04 2.99 2.76 5rubB1 ARG 301 H -0.01 0.10 -0.35 -0.55 8.46 7.64 5rubB1 ARG 301 HA 0.10 0.32 0.71 -0.75 4.34 4.72 5rubB1 ARG 301 HB2 0.02 -0.00 0.00 -0.04 1.90 1.88 5rubB1 ARG 301 HB3 0.07 0.08 0.12 -0.04 1.80 2.03 5rubB1 ARG 301 HG2 0.09 0.13 -0.10 -0.04 1.67 1.74 5rubB1 ARG 301 HG3 0.03 -0.39 -0.28 -0.04 1.67 0.98 5rubB1 ARG 301 HD2 0.01 0.02 0.06 -0.04 3.22 3.27 5rubB1 ARG 301 HD3 0.04 0.06 0.03 -0.04 3.22 3.31 5rubB1 GLY 302 H 0.10 0.27 0.25 -0.55 8.43 8.50 5rubB1 GLY 302 HA2 0.06 0.05 0.37 -0.51 4.01 3.98 5rubB1 GLY 302 HA3 -0.17 0.02 0.63 -0.51 4.01 3.98 5rubB1 TYR 303 H -0.50 0.27 0.16 -0.55 8.29 7.66 5rubB1 TYR 303 HA 0.12 0.19 0.60 -0.75 4.56 4.71 5rubB1 TYR 303 HB2 0.15 -0.07 0.07 -0.04 3.06 3.17 5rubB1 TYR 303 HB3 0.15 0.09 -0.03 -0.04 2.98 3.14 5rubB1 TYR 303 HD2 0.10 0.15 -0.30 -0.04 7.15 7.06 5rubB1 TYR 303 HE2 -0.08 -0.02 -0.07 -0.04 6.85 6.63 5rubB1 THR 304 H 0.21 0.33 0.21 -0.55 8.28 8.48 5rubB1 THR 304 HA 0.05 0.40 0.76 -0.75 4.39 4.84 5rubB1 THR 304 HB 0.00 -0.04 0.20 -0.04 4.32 4.43 5rubB1 THR 304 HG23 -0.43 0.11 0.04 -0.04 1.22 0.90 5rubB1 ALA 305 H 0.11 0.31 0.20 -0.55 8.40 8.47 5rubB1 ALA 305 HA 0.21 0.03 0.44 -0.75 4.34 4.25 5rubB1 ALA 305 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 5rubB1 PHE 306 H 0.22 0.13 -0.08 -0.55 8.34 8.06 5rubB1 PHE 306 HA 0.01 0.07 0.40 -0.75 4.62 4.36 5rubB1 PHE 306 HB2 0.01 0.02 0.13 -0.04 3.15 3.27 5rubB1 PHE 306 HB3 0.05 0.03 0.11 -0.04 3.06 3.22 5rubB1 PHE 306 HD2 0.05 0.01 -0.07 -0.04 7.28 7.23 5rubB1 PHE 306 HE2 0.02 0.04 -0.03 -0.04 7.38 7.37 5rubB1 PHE 306 HZ 0.04 0.06 -0.03 -0.04 7.32 7.35 5rubB1 VAL 307 H 0.29 0.09 -0.33 -0.55 8.24 7.74 5rubB1 VAL 307 HA 0.11 0.04 0.37 -0.75 4.13 3.89 5rubB1 VAL 307 HB 0.33 0.05 0.00 -0.04 2.12 2.45 5rubB1 VAL 307 HG13 0.15 0.01 -0.24 -0.04 0.97 0.84 5rubB1 VAL 307 HG23 0.43 0.01 -0.32 -0.04 0.95 1.03 5rubB1 HIS 308 H 0.28 0.55 -0.18 -0.55 8.41 8.51 5rubB1 HIS 308 HA -0.08 0.00 0.38 -0.75 4.63 4.18 5rubB1 HIS 308 HB2 0.32 0.07 0.04 -0.04 3.26 3.66 5rubB1 HIS 308 HB3 0.01 0.09 0.11 -0.04 3.20 3.37 5rubB1 HIS 308 HD2 0.00 0.00 0.07 -0.04 6.97 7.00 5rubB1 HIS 308 HE1 0.16 -0.09 -0.04 -0.04 7.75 7.74 5rubB1 CYS 309 H -0.09 0.57 -0.17 -0.55 8.50 8.25 5rubB1 CYS 309 HA -0.36 -0.03 0.41 -0.75 4.58 3.84 5rubB1 CYS 309 HB2 -0.24 0.09 0.12 -0.04 2.97 2.90 5rubB1 CYS 309 HB3 -0.24 0.03 -0.06 -0.04 2.97 2.66 5rubB1 LYS 310 H -0.31 0.64 -0.06 -0.55 8.42 8.13 5rubB1 LYS 310 HA -0.13 0.10 0.41 -0.75 4.32 3.95 5rubB1 LYS 310 HB2 -0.71 0.01 0.07 -0.04 1.87 1.20 5rubB1 LYS 310 HB3 -0.22 -0.02 0.10 -0.04 1.79 1.61 5rubB1 LYS 310 HG2 -0.25 -0.02 -0.16 -0.04 1.46 0.98 5rubB1 LYS 310 HG3 0.12 0.08 0.00 -0.04 1.46 1.62 5rubB1 LYS 310 HD2 -0.24 -0.03 -0.01 -0.04 1.69 1.36 5rubB1 LYS 310 HD3 -1.08 -0.08 -0.01 -0.04 1.68 0.46 5rubB1 LYS 310 HE2 -0.97 -0.04 -0.07 -0.04 2.99 1.87 5rubB1 LYS 310 HE3 -0.40 0.07 -0.05 -0.04 2.99 2.57 5rubB1 MET 311 H 0.05 0.60 -0.17 -0.55 8.47 8.40 5rubB1 MET 311 HA -0.06 0.02 0.42 -0.75 4.52 4.13 5rubB1 MET 311 HB2 0.01 0.15 0.09 -0.04 2.15 2.35 5rubB1 MET 311 HB3 -0.06 -0.12 -0.07 -0.04 2.03 1.74 5rubB1 MET 311 HG2 -0.46 -0.04 -0.03 -0.04 2.63 2.05 5rubB1 MET 311 HG3 -0.01 0.16 0.01 -0.04 2.56 2.68 5rubB1 MET 311 HE3 -0.44 0.03 -0.19 -0.04 2.10 1.46 5rubB1 ALA 312 H -0.13 0.43 -0.27 -0.55 8.40 7.88 5rubB1 ALA 312 HA -0.01 -0.11 0.35 -0.75 4.34 3.82 5rubB1 ALA 312 HB3 -0.40 0.05 0.07 -0.04 1.41 1.09 5rubB1 ARG 313 H -0.13 0.44 -0.36 -0.55 8.46 7.85 5rubB1 ARG 313 HA -0.18 0.11 0.41 -0.75 4.34 3.92 5rubB1 ARG 313 HB2 -0.36 -0.04 0.09 -0.04 1.90 1.55 5rubB1 ARG 313 HB3 -0.24 0.06 0.12 -0.04 1.80 1.71 5rubB1 ARG 313 HG2 -0.47 -0.04 -0.11 -0.04 1.67 1.00 5rubB1 ARG 313 HG3 -0.41 0.05 0.03 -0.04 1.67 1.30 5rubB1 ARG 313 HD2 -0.81 0.01 0.15 -0.04 3.22 2.53 5rubB1 ARG 313 HD3 -2.29 -0.06 0.01 -0.04 3.22 0.84 5rubB1 LEU 314 H -0.03 0.29 -0.11 -0.55 8.37 7.98 5rubB1 LEU 314 HA -0.01 0.11 0.43 -0.75 4.35 4.12 5rubB1 LEU 314 HB2 -0.43 0.04 0.16 -0.04 1.64 1.37 5rubB1 LEU 314 HB3 -1.04 -0.09 0.01 -0.04 1.64 0.48 5rubB1 LEU 314 HG 0.02 0.10 0.03 -0.04 1.64 1.75 5rubB1 LEU 314 HD13 -0.64 -0.04 -0.07 -0.04 0.93 0.14 5rubB1 LEU 314 HD23 -0.37 0.01 -0.01 -0.04 0.89 0.48 5rubB1 GLN 315 H -0.05 0.58 -0.12 -0.55 8.47 8.34 5rubB1 GLN 315 HA 0.10 -0.07 0.38 -0.75 4.36 4.02 5rubB1 GLN 315 HB2 0.07 0.13 0.06 -0.04 2.15 2.36 5rubB1 GLN 315 HB3 0.08 -0.09 -0.06 -0.04 2.02 1.91 5rubB1 GLN 315 HG2 0.09 -0.14 0.00 -0.04 2.40 2.31 5rubB1 GLN 315 HG3 0.01 0.19 -0.06 -0.04 2.39 2.49 5rubB1 GLN 315 HE21 0.14 -0.08 -0.03 -0.04 6.97 6.96 5rubB1 GLN 315 HE22 0.09 -0.00 0.02 -0.04 7.69 7.75 5rubB1 GLY 316 H -0.02 0.32 -0.49 -0.55 8.43 7.69 5rubB1 GLY 316 HA2 -0.04 0.04 -0.47 -0.51 4.01 3.03 5rubB1 GLY 316 HA3 -0.01 0.18 0.62 -0.51 4.01 4.29 5rubB1 ALA 317 H -0.02 0.41 0.08 -0.55 8.40 8.33 5rubB1 ALA 317 HA -0.02 0.00 0.45 -0.75 4.34 4.01 5rubB1 ALA 317 HB3 0.07 -0.01 0.00 -0.04 1.41 1.43 5rubB1 SER 318 H -0.31 0.45 0.43 -0.55 8.46 8.48 5rubB1 SER 318 HA -0.37 0.37 0.71 -0.75 4.49 4.45 5rubB1 SER 318 HB2 -1.46 -0.02 0.06 -0.04 3.95 2.49 5rubB1 SER 318 HB3 -1.23 -0.08 -0.09 -0.04 3.93 2.49 5rubB1 GLY 319 H -0.46 0.35 0.22 -0.55 8.43 7.99 5rubB1 GLY 319 HA2 -0.15 0.31 0.66 -0.51 4.01 4.32 5rubB1 GLY 319 HA3 -0.00 -0.07 0.23 -0.51 4.01 3.66 5rubB1 ILE 320 H -0.09 0.59 0.14 -0.55 8.25 8.35 5rubB1 ILE 320 HA 0.02 0.21 0.87 -0.75 4.18 4.53 5rubB1 ILE 320 HB -0.26 0.04 -0.21 -0.04 1.89 1.41 5rubB1 ILE 320 HG12 -0.35 0.18 -0.27 -0.04 1.49 1.02 5rubB1 ILE 320 HG13 -0.31 0.02 0.08 -0.04 1.21 0.95 5rubB1 ILE 320 HG23 -0.23 0.01 -0.25 -0.04 0.93 0.42 5rubB1 ILE 320 HD13 -0.92 -0.03 -0.10 -0.04 0.88 -0.20 5rubB1 HIS 321 H 0.14 0.32 0.20 -0.55 8.41 8.53 5rubB1 HIS 321 HA 0.01 0.15 0.51 -0.75 4.63 4.54 5rubB1 HIS 321 HB2 0.22 0.03 0.10 -0.04 3.26 3.57 5rubB1 HIS 321 HB3 -0.05 -0.12 0.22 -0.04 3.20 3.20 5rubB1 HIS 321 HD2 0.04 0.26 -0.12 -0.04 6.97 7.11 5rubB1 HIS 321 HE1 0.05 0.03 -0.06 -0.04 7.75 7.73 5rubB1 THR 322 H -0.15 0.65 0.45 -0.55 8.28 8.68 5rubB1 THR 322 HA -0.27 0.22 1.00 -0.75 4.39 4.58 5rubB1 THR 322 HB -0.11 -0.02 0.13 -0.04 4.32 4.29 5rubB1 THR 322 HG23 -0.13 0.06 -0.09 -0.04 1.22 1.02 5rubB1 GLY 323 H -0.79 0.06 0.05 -0.55 8.43 7.21 5rubB1 GLY 323 HA2 -0.06 -0.03 0.17 -0.51 4.01 3.58 5rubB1 GLY 323 HA3 -0.18 0.16 0.29 -0.51 4.01 3.77 5rubB1 ASP 336 HA -0.01 0.06 0.74 -0.75 4.63 4.67 5rubB1 ASP 336 HB2 -0.03 0.05 0.32 -0.04 2.71 3.01 5rubB1 ASP 336 HB3 -0.05 -0.07 0.11 -0.04 2.70 2.65 5rubB1 ARG 337 H -0.13 0.26 0.13 -0.55 8.46 8.16 5rubB1 ARG 337 HA -0.20 0.11 0.51 -0.75 4.34 4.01 5rubB1 ARG 337 HB2 -0.27 0.04 0.05 -0.04 1.90 1.68 5rubB1 ARG 337 HB3 -0.32 -0.00 0.05 -0.04 1.80 1.48 5rubB1 ARG 337 HG2 -1.64 -0.09 0.04 -0.04 1.67 -0.06 5rubB1 ARG 337 HG3 -0.87 0.03 0.18 -0.04 1.67 0.97 5rubB1 ARG 337 HD2 -0.64 0.07 0.08 -0.04 3.22 2.69 5rubB1 ARG 337 HD3 -0.27 0.21 0.04 -0.04 3.22 3.16 5rubB1 ALA 338 H -0.12 0.19 -0.37 -0.55 8.40 7.55 5rubB1 ALA 338 HA -0.09 0.16 0.56 -0.75 4.34 4.21 5rubB1 ALA 338 HB3 -0.08 0.04 0.06 -0.04 1.41 1.40 5rubB1 ILE 339 H 0.06 0.15 -0.02 -0.55 8.25 7.89 5rubB1 ILE 339 HA 0.26 0.06 0.42 -0.75 4.18 4.16 5rubB1 ILE 339 HB 0.02 0.11 0.20 -0.04 1.89 2.18 5rubB1 ILE 339 HG12 0.17 -0.03 0.05 -0.04 1.49 1.65 5rubB1 ILE 339 HG13 0.25 -0.02 0.10 -0.04 1.21 1.49 5rubB1 ILE 339 HG23 -0.08 0.01 -0.17 -0.04 0.93 0.65 5rubB1 ILE 339 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 5rubB1 ALA 340 H -0.01 0.74 -0.18 -0.55 8.40 8.40 5rubB1 ALA 340 HA 0.01 0.02 0.39 -0.75 4.34 4.01 5rubB1 ALA 340 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.48 5rubB1 TYR 341 H 0.13 0.36 -0.41 -0.55 8.29 7.81 5rubB1 TYR 341 HA -0.02 0.01 0.46 -0.75 4.56 4.26 5rubB1 TYR 341 HB2 0.04 0.04 0.26 -0.04 3.06 3.36 5rubB1 TYR 341 HB3 0.03 -0.09 0.09 -0.04 2.98 2.97 5rubB1 TYR 341 HD2 -0.00 -0.15 -0.09 -0.04 7.15 6.87 5rubB1 TYR 341 HE2 -0.02 0.00 0.05 -0.04 6.85 6.85 5rubB1 MET 342 H 0.19 0.54 -0.16 -0.55 8.47 8.49 5rubB1 MET 342 HA 0.22 -0.03 0.31 -0.75 4.52 4.27 5rubB1 MET 342 HB2 0.42 0.02 0.06 -0.04 2.15 2.61 5rubB1 MET 342 HB3 0.06 0.02 0.07 -0.04 2.03 2.15 5rubB1 MET 342 HG2 -0.04 -0.11 -0.05 -0.04 2.63 2.39 5rubB1 MET 342 HG3 0.12 0.06 -0.15 -0.04 2.56 2.55 5rubB1 MET 342 HE3 0.37 0.01 -0.30 -0.04 2.10 2.14 5rubB1 LEU 343 H -0.06 0.47 -0.29 -0.55 8.37 7.95 5rubB1 LEU 343 HA -0.39 0.05 0.56 -0.75 4.35 3.81 5rubB1 LEU 343 HB2 -0.11 0.07 0.13 -0.04 1.64 1.69 5rubB1 LEU 343 HB3 -0.20 0.22 0.06 -0.04 1.64 1.68 5rubB1 LEU 343 HG -0.16 -0.00 -0.07 -0.04 1.64 1.37 5rubB1 LEU 343 HD13 -0.14 -0.05 -0.19 -0.04 0.93 0.51 5rubB1 LEU 343 HD23 -0.26 -0.01 -0.11 -0.04 0.89 0.47 5rubB1 THR 344 H -0.11 0.22 -0.22 -0.55 8.28 7.63 5rubB1 THR 344 HA -0.21 0.11 1.02 -0.75 4.39 4.55 5rubB1 THR 344 HB -0.07 -0.12 0.04 -0.04 4.32 4.12 5rubB1 THR 344 HG23 -0.07 0.03 -0.05 -0.04 1.22 1.08 5rubB1 GLN 345 H -0.11 0.59 0.15 -0.55 8.47 8.55 5rubB1 GLN 345 HA -0.08 0.04 0.54 -0.75 4.36 4.10 5rubB1 GLN 345 HB2 0.00 0.12 -0.04 -0.04 2.15 2.19 5rubB1 GLN 345 HB3 -0.02 -0.15 0.16 -0.04 2.02 1.97 5rubB1 GLN 345 HG2 -0.22 -0.02 0.08 -0.04 2.40 2.20 5rubB1 GLN 345 HG3 -0.23 -0.04 0.10 -0.04 2.39 2.19 5rubB1 GLN 345 HE21 -0.21 -0.01 0.01 -0.04 6.97 6.71 5rubB1 GLN 345 HE22 -0.50 0.02 0.01 -0.04 7.69 7.18 5rubB1 ASP 346 H 0.01 0.09 0.17 -0.55 8.40 8.13 5rubB1 ASP 346 HA 0.11 0.28 0.64 -0.75 4.63 4.90 5rubB1 ASP 346 HB2 0.03 0.09 0.06 -0.04 2.71 2.86 5rubB1 ASP 346 HB3 0.06 -0.00 0.06 -0.04 2.70 2.78 5rubB1 GLU 347 H 0.10 0.13 -0.05 -0.55 8.60 8.23 5rubB1 GLU 347 HA 0.20 0.32 0.88 -0.75 4.29 4.93 5rubB1 GLU 347 HB2 0.08 -0.02 -0.09 -0.04 2.09 2.03 5rubB1 GLU 347 HB3 0.07 -0.04 0.12 -0.04 1.99 2.09 5rubB1 GLU 347 HG2 0.06 -0.05 -0.17 -0.04 2.34 2.15 5rubB1 GLU 347 HG3 0.10 0.14 -0.14 -0.04 2.34 2.40 5rubB1 ALA 348 H 0.23 0.59 0.26 -0.55 8.40 8.93 5rubB1 ALA 348 HA 0.14 0.11 0.67 -0.75 4.34 4.51 5rubB1 ALA 348 HB3 0.25 0.05 -0.20 -0.04 1.41 1.47 5rubB1 GLN 349 H 0.14 0.20 0.13 -0.55 8.47 8.40 5rubB1 GLN 349 HA 0.08 0.07 0.83 -0.75 4.36 4.59 5rubB1 GLN 349 HB2 0.05 -0.03 -0.03 -0.04 2.15 2.10 5rubB1 GLN 349 HB3 0.04 -0.02 0.10 -0.04 2.02 2.10 5rubB1 GLN 349 HG2 -0.03 -0.05 -0.12 -0.04 2.40 2.16 5rubB1 GLN 349 HG3 -0.06 0.24 -0.38 -0.04 2.39 2.15 5rubB1 GLN 349 HE21 -0.02 -0.10 -0.44 -0.04 6.97 6.37 5rubB1 GLN 349 HE22 -0.08 0.63 -0.29 -0.04 7.69 7.91 5rubB1 GLY 350 H 0.06 0.53 0.07 -0.55 8.43 8.54 5rubB1 GLY 350 HA2 -0.25 0.22 0.88 -0.51 4.01 4.35 5rubB1 GLY 350 HA3 -0.05 -0.01 0.37 -0.51 4.01 3.81 5rubB1 PRO 351 HA -0.40 0.10 0.35 -0.51 4.44 3.98 5rubB1 PRO 351 HB2 -0.26 -0.01 -0.07 -0.04 2.28 1.90 5rubB1 PRO 351 HB3 -0.38 0.04 0.05 -0.04 2.02 1.69 5rubB1 PRO 351 HG2 -0.30 0.17 0.11 -0.04 2.03 1.97 5rubB1 PRO 351 HG3 -0.45 0.03 0.09 -0.04 2.03 1.66 5rubB1 PRO 351 HD2 -0.62 0.08 0.21 -0.04 3.68 3.32 5rubB1 PRO 351 HD3 -1.40 0.14 0.20 -0.04 3.65 2.55 5rubB1 PHE 352 H -0.09 -0.09 -0.28 -0.55 8.34 7.33 5rubB1 PHE 352 HA -0.23 0.23 0.82 -0.75 4.62 4.69 5rubB1 PHE 352 HB2 -0.50 -0.07 -0.15 -0.04 3.15 2.38 5rubB1 PHE 352 HB3 -0.72 -0.00 -0.14 -0.04 3.06 2.15 5rubB1 PHE 352 HD2 -0.10 -0.03 -0.16 -0.04 7.28 6.95 5rubB1 PHE 352 HE2 -0.05 -0.01 -0.12 -0.04 7.38 7.16 5rubB1 PHE 352 HZ -0.09 0.03 -0.11 -0.04 7.32 7.11 5rubB1 TYR 353 H 0.05 -0.02 -0.05 -0.55 8.29 7.72 5rubB1 TYR 353 HA 0.07 0.26 1.10 -0.75 4.56 5.24 5rubB1 TYR 353 HB2 0.16 0.04 -0.22 -0.04 3.06 2.99 5rubB1 TYR 353 HB3 0.14 0.12 -0.18 -0.04 2.98 3.02 5rubB1 TYR 353 HD2 0.12 0.00 -0.28 -0.04 7.15 6.95 5rubB1 TYR 353 HE2 0.20 0.02 -0.34 -0.04 6.85 6.68 5rubB1 ARG 354 H 0.14 0.18 0.15 -0.55 8.46 8.38 5rubB1 ARG 354 HA 0.11 0.17 0.73 -0.75 4.34 4.60 5rubB1 ARG 354 HB2 0.05 -0.01 0.02 -0.04 1.90 1.92 5rubB1 ARG 354 HB3 0.05 -0.05 0.13 -0.04 1.80 1.89 5rubB1 ARG 354 HG2 0.06 -0.05 -0.25 -0.04 1.67 1.40 5rubB1 ARG 354 HG3 0.08 0.16 -0.14 -0.04 1.67 1.73 5rubB1 ARG 354 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.12 5rubB1 ARG 354 HD3 0.04 -0.01 -0.10 -0.04 3.22 3.11 5rubB1 GLN 355 H 0.12 0.64 0.36 -0.55 8.47 9.06 5rubB1 GLN 355 HA 0.09 0.14 1.02 -0.75 4.36 4.85 5rubB1 GLN 355 HB2 -0.07 -0.04 -0.07 -0.04 2.15 1.92 5rubB1 GLN 355 HB3 0.00 -0.00 0.06 -0.04 2.02 2.04 5rubB1 GLN 355 HG2 -1.17 0.01 -0.11 -0.04 2.40 1.09 5rubB1 GLN 355 HG3 -1.12 0.15 -0.44 -0.04 2.39 0.93 5rubB1 GLN 355 HE21 -0.71 0.33 0.22 -0.04 6.97 6.77 5rubB1 GLN 355 HE22 -0.69 0.69 0.20 -0.04 7.69 7.85 5rubB1 SER 356 H -0.09 0.19 0.24 -0.55 8.46 8.25 5rubB1 SER 356 HA 0.06 0.21 0.95 -0.75 4.49 4.95 5rubB1 SER 356 HB2 -0.02 0.00 0.06 -0.04 3.95 3.95 5rubB1 SER 356 HB3 0.04 -0.07 0.14 -0.04 3.93 4.00 5rubB1 TRP 357 H 0.25 0.62 0.36 -0.55 7.97 8.65 5rubB1 TRP 357 HA -0.06 0.20 0.77 -0.75 4.62 4.77 5rubB1 TRP 357 HB2 -0.03 -0.01 0.14 -0.04 3.23 3.29 5rubB1 TRP 357 HB3 -0.05 0.08 0.12 -0.04 3.23 3.34 5rubB1 TRP 357 HD1 -0.02 -0.08 -0.49 -0.04 7.22 6.59 5rubB1 TRP 357 HE1 -0.04 -0.12 -0.12 -0.04 10.20 9.88 5rubB1 TRP 357 HE3 -0.11 -0.01 -0.03 -0.04 7.59 7.41 5rubB1 TRP 357 HZ2 -0.20 -0.12 -0.05 -0.04 7.44 7.04 5rubB1 TRP 357 HZ3 -0.19 -0.05 -0.12 -0.04 7.13 6.73 5rubB1 TRP 357 HH2 -0.23 0.01 0.01 -0.04 7.19 6.94 5rubB1 GLY 358 H 0.10 0.04 0.06 -0.55 8.43 8.08 5rubB1 GLY 358 HA2 0.06 -0.02 0.33 -0.51 4.01 3.87 5rubB1 GLY 358 HA3 0.05 0.09 0.35 -0.51 4.01 3.99 5rubB1 GLY 359 H 0.11 0.05 -0.22 -0.55 8.43 7.82 5rubB1 GLY 359 HA2 0.04 -0.04 0.24 -0.51 4.01 3.74 5rubB1 GLY 359 HA3 0.04 0.15 0.60 -0.51 4.01 4.29 5rubB1 MET 360 H 0.14 0.42 -0.35 -0.55 8.47 8.14 5rubB1 MET 360 HA 0.04 0.04 0.42 -0.75 4.52 4.27 5rubB1 MET 360 HB2 0.15 0.01 0.05 -0.04 2.15 2.32 5rubB1 MET 360 HB3 0.30 -0.05 0.09 -0.04 2.03 2.33 5rubB1 MET 360 HG2 -0.02 0.20 -0.24 -0.04 2.63 2.53 5rubB1 MET 360 HG3 0.04 0.03 0.03 -0.04 2.56 2.62 5rubB1 MET 360 HE3 0.11 0.01 -0.13 -0.04 2.10 2.04 5rubB1 LYS 361 H -0.03 0.17 0.16 -0.55 8.42 8.17 5rubB1 LYS 361 HA -0.08 -0.10 0.35 -0.75 4.32 3.73 5rubB1 LYS 361 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.86 5rubB1 LYS 361 HB3 -0.06 0.23 0.09 -0.04 1.79 2.00 5rubB1 LYS 361 HG2 -0.10 0.16 -0.23 -0.04 1.46 1.24 5rubB1 LYS 361 HG3 -0.08 -0.19 0.01 -0.04 1.46 1.16 5rubB1 LYS 361 HD2 -0.05 0.09 -0.63 -0.04 1.69 1.06 5rubB1 LYS 361 HD3 -0.05 -0.21 -0.18 -0.04 1.68 1.20 5rubB1 LYS 361 HE2 -0.02 -0.09 -0.02 -0.04 2.99 2.82 5rubB1 LYS 361 HE3 -0.02 0.11 -0.00 -0.04 2.99 3.03 5rubB1 ALA 362 H -0.13 -0.06 0.13 -0.55 8.40 7.79 5rubB1 ALA 362 HA -0.31 0.29 0.56 -0.75 4.34 4.12 5rubB1 ALA 362 HB3 -0.15 -0.02 0.13 -0.04 1.41 1.32 5rubB1 CYS 363 H -0.28 0.77 0.30 -0.55 8.50 8.74 5rubB1 CYS 363 HA -0.23 0.22 0.72 -0.75 4.58 4.54 5rubB1 CYS 363 HB2 -0.24 0.17 -0.03 -0.04 2.97 2.83 5rubB1 CYS 363 HB3 -0.29 -0.02 0.09 -0.04 2.97 2.70 5rubB1 THR 364 H -0.17 0.74 0.31 -0.55 8.28 8.61 5rubB1 THR 364 HA -0.12 0.22 0.61 -0.75 4.39 4.35 5rubB1 THR 364 HB 0.02 -0.07 0.14 -0.04 4.32 4.37 5rubB1 THR 364 HG23 -0.13 0.08 -0.12 -0.04 1.22 1.00 5rubB1 PRO 365 HA -0.07 0.15 0.47 -0.51 4.44 4.49 5rubB1 PRO 365 HB2 0.01 -0.06 -0.02 -0.04 2.28 2.17 5rubB1 PRO 365 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 5rubB1 PRO 365 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 5rubB1 PRO 365 HG3 -0.04 0.11 0.08 -0.04 2.03 2.13 5rubB1 PRO 365 HD2 -0.05 0.17 0.24 -0.04 3.68 4.01 5rubB1 PRO 365 HD3 -0.08 0.33 0.29 -0.04 3.65 4.15 5rubB1 ILE 366 H -0.02 0.45 0.24 -0.55 8.25 8.37 5rubB1 ILE 366 HA -0.06 0.25 0.74 -0.75 4.18 4.35 5rubB1 ILE 366 HB 0.09 -0.17 -0.19 -0.04 1.89 1.58 5rubB1 ILE 366 HG12 -0.16 0.08 -0.19 -0.04 1.49 1.18 5rubB1 ILE 366 HG13 -0.05 0.11 -0.29 -0.04 1.21 0.94 5rubB1 ILE 366 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.66 5rubB1 ILE 366 HD13 -0.31 -0.02 -0.31 -0.04 0.88 0.21 5rubB1 ILE 367 H -0.01 0.78 0.25 -0.55 8.25 8.72 5rubB1 ILE 367 HA 0.05 -0.09 0.79 -0.75 4.18 4.18 5rubB1 ILE 367 HB -0.10 0.02 -0.03 -0.04 1.89 1.74 5rubB1 ILE 367 HG12 0.05 0.06 -0.21 -0.04 1.49 1.35 5rubB1 ILE 367 HG13 0.12 0.06 -0.15 -0.04 1.21 1.20 5rubB1 ILE 367 HG23 -0.20 0.05 -0.01 -0.04 0.93 0.73 5rubB1 ILE 367 HD13 0.08 0.01 -0.25 -0.04 0.88 0.69 5rubB1 SER 368 H 0.08 0.09 0.20 -0.55 8.46 8.28 5rubB1 SER 368 HA -0.00 0.43 0.72 -0.75 4.49 4.89 5rubB1 SER 368 HB2 -0.02 -0.02 0.21 -0.04 3.95 4.08 5rubB1 SER 368 HB3 -0.05 0.03 -0.10 -0.04 3.93 3.77 5rubB1 GLY 369 H -0.01 0.19 0.21 -0.55 8.43 8.27 5rubB1 GLY 369 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 5rubB1 GLY 369 HA3 -0.04 0.24 0.80 -0.51 4.01 4.50 5rubB1 GLY 370 H -0.06 0.23 0.08 -0.55 8.43 8.13 5rubB1 GLY 370 HA2 -0.05 -0.02 0.38 -0.51 4.01 3.81 5rubB1 GLY 370 HA3 -0.06 0.08 0.35 -0.51 4.01 3.87 5rubB1 MET 371 H -0.13 0.21 -0.58 -0.55 8.47 7.42 5rubB1 MET 371 HA -0.23 0.08 0.46 -0.75 4.52 4.08 5rubB1 MET 371 HB2 -0.20 -0.03 -0.06 -0.04 2.15 1.82 5rubB1 MET 371 HB3 -0.26 0.08 -0.18 -0.04 2.03 1.62 5rubB1 MET 371 HG2 -0.30 -0.05 -0.11 -0.04 2.63 2.14 5rubB1 MET 371 HG3 -0.50 0.03 -0.12 -0.04 2.56 1.93 5rubB1 MET 371 HE3 -1.23 0.02 -0.12 -0.04 2.10 0.73 5rubB1 ASN 372 H -0.30 0.11 0.17 -0.55 8.53 7.97 5rubB1 ASN 372 HA -0.23 0.20 0.67 -0.75 4.76 4.65 5rubB1 ASN 372 HB2 -0.87 -0.02 0.15 -0.04 2.88 2.10 5rubB1 ASN 372 HB3 -1.11 0.11 0.07 -0.04 2.79 1.82 5rubB1 ASN 372 HD21 -0.28 0.12 -0.01 -0.04 7.03 6.81 5rubB1 ASN 372 HD22 -0.30 -0.22 -0.45 -0.04 7.74 6.73 5rubB1 ALA 373 H -0.07 0.27 0.11 -0.55 8.40 8.17 5rubB1 ALA 373 HA -0.02 0.11 0.32 -0.75 4.34 4.00 5rubB1 ALA 373 HB3 0.07 0.03 -0.04 -0.04 1.41 1.43 5rubB1 LEU 374 H -0.17 0.02 -0.31 -0.55 8.37 7.37 5rubB1 LEU 374 HA -0.05 0.16 0.47 -0.75 4.35 4.17 5rubB1 LEU 374 HB2 -0.18 -0.06 -0.03 -0.04 1.64 1.34 5rubB1 LEU 374 HB3 -0.07 0.08 -0.09 -0.04 1.64 1.53 5rubB1 LEU 374 HG -0.16 -0.03 -0.11 -0.04 1.64 1.30 5rubB1 LEU 374 HD13 -0.44 0.01 -0.08 -0.04 0.93 0.37 5rubB1 LEU 374 HD23 -0.80 0.00 -0.19 -0.04 0.89 -0.14 5rubB1 ARG 375 H -0.17 0.15 -0.22 -0.55 8.46 7.66 5rubB1 ARG 375 HA -0.10 0.17 0.56 -0.75 4.34 4.22 5rubB1 ARG 375 HB2 -0.20 -0.02 0.08 -0.04 1.90 1.72 5rubB1 ARG 375 HB3 -0.15 0.02 0.01 -0.04 1.80 1.65 5rubB1 ARG 375 HG2 -0.11 0.07 -0.00 -0.04 1.67 1.58 5rubB1 ARG 375 HG3 -0.14 -0.04 -0.08 -0.04 1.67 1.37 5rubB1 ARG 375 HD2 -0.23 -0.13 0.11 -0.04 3.22 2.93 5rubB1 ARG 375 HD3 -0.18 0.00 0.06 -0.04 3.22 3.07 5rubB1 MET 376 H -0.16 0.21 -0.30 -0.55 8.47 7.67 5rubB1 MET 376 HA -0.48 -0.01 0.33 -0.75 4.52 3.61 5rubB1 MET 376 HB2 -0.16 0.02 0.02 -0.04 2.15 1.98 5rubB1 MET 376 HB3 -0.08 0.18 0.04 -0.04 2.03 2.12 5rubB1 MET 376 HG2 0.14 0.05 -0.13 -0.04 2.63 2.64 5rubB1 MET 376 HG3 -1.16 -0.04 -0.15 -0.04 2.56 1.17 5rubB1 MET 376 HE3 -0.28 0.01 -0.22 -0.04 2.10 1.57 5rubB1 PRO 377 HA -0.03 0.07 0.37 -0.51 4.44 4.34 5rubB1 PRO 377 HB2 0.15 0.03 -0.00 -0.04 2.28 2.42 5rubB1 PRO 377 HB3 0.34 0.06 0.04 -0.04 2.02 2.42 5rubB1 PRO 377 HG2 0.21 0.04 0.06 -0.04 2.03 2.29 5rubB1 PRO 377 HG3 0.21 0.12 0.06 -0.04 2.03 2.37 5rubB1 PRO 377 HD2 0.01 0.19 -0.34 -0.04 3.68 3.50 5rubB1 PRO 377 HD3 -0.00 0.19 0.05 -0.04 3.65 3.85 5rubB1 GLY 378 H -0.03 0.22 -0.23 -0.55 8.43 7.84 5rubB1 GLY 378 HA2 0.02 0.08 0.42 -0.51 4.01 4.02 5rubB1 GLY 378 HA3 -0.02 0.07 0.30 -0.51 4.01 3.84 5rubB1 PHE 379 H -0.04 0.48 -0.18 -0.55 8.34 8.05 5rubB1 PHE 379 HA -0.13 -0.02 0.43 -0.75 4.62 4.14 5rubB1 PHE 379 HB2 -0.21 -0.06 0.04 -0.04 3.15 2.88 5rubB1 PHE 379 HB3 -0.43 0.20 0.14 -0.04 3.06 2.93 5rubB1 PHE 379 HD2 -0.40 0.04 -0.10 -0.04 7.28 6.78 5rubB1 PHE 379 HE2 -0.00 -0.00 -0.13 -0.04 7.38 7.21 5rubB1 PHE 379 HZ -0.03 -0.02 -0.14 -0.04 7.32 7.09 5rubB1 PHE 380 H -0.39 0.48 -0.10 -0.55 8.34 7.78 5rubB1 PHE 380 HA -0.56 0.10 0.46 -0.75 4.62 3.87 5rubB1 PHE 380 HB2 -1.42 0.09 0.04 -0.04 3.15 1.83 5rubB1 PHE 380 HB3 -2.25 -0.02 -0.17 -0.04 3.06 0.58 5rubB1 PHE 380 HD2 -0.37 0.06 -0.07 -0.04 7.28 6.85 5rubB1 PHE 380 HE2 0.15 -0.03 -0.11 -0.04 7.38 7.34 5rubB1 PHE 380 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.20 5rubB1 GLU 381 H -0.04 0.47 -0.24 -0.55 8.60 8.24 5rubB1 GLU 381 HA 0.35 0.04 0.32 -0.75 4.29 4.24 5rubB1 GLU 381 HB2 0.09 0.04 0.21 -0.04 2.09 2.39 5rubB1 GLU 381 HB3 0.11 -0.03 -0.07 -0.04 1.99 1.95 5rubB1 GLU 381 HG2 0.43 0.07 0.01 -0.04 2.34 2.81 5rubB1 GLU 381 HG3 0.19 -0.07 -0.01 -0.04 2.34 2.42 5rubB1 ASN 382 H -0.08 0.51 -0.12 -0.55 8.53 8.30 5rubB1 ASN 382 HA -0.02 0.04 0.45 -0.75 4.76 4.47 5rubB1 ASN 382 HB2 -0.16 0.07 0.19 -0.04 2.88 2.94 5rubB1 ASN 382 HB3 -0.13 -0.06 -0.05 -0.04 2.79 2.51 5rubB1 ASN 382 HD21 -0.02 -0.08 -0.01 -0.04 7.03 6.89 5rubB1 ASN 382 HD22 -0.02 0.19 0.08 -0.04 7.74 7.94 5rubB1 LEU 383 H -0.34 0.51 0.03 -0.55 8.37 8.03 5rubB1 LEU 383 HA -0.13 -0.08 0.46 -0.75 4.35 3.84 5rubB1 LEU 383 HB2 -0.61 -0.10 0.10 -0.04 1.64 0.99 5rubB1 LEU 383 HB3 -0.40 0.14 0.21 -0.04 1.64 1.55 5rubB1 LEU 383 HG -0.03 -0.04 -0.23 -0.04 1.64 1.29 5rubB1 LEU 383 HD13 0.05 -0.00 0.03 -0.04 0.93 0.97 5rubB1 LEU 383 HD23 -0.08 -0.01 -0.15 -0.04 0.89 0.60 5rubB1 GLY 384 H -0.02 0.78 -0.20 -0.55 8.43 8.44 5rubB1 GLY 384 HA2 0.18 0.06 0.26 -0.51 4.01 3.99 5rubB1 GLY 384 HA3 0.13 0.09 0.71 -0.51 4.01 4.43 5rubB1 ASN 385 H -0.04 0.34 0.07 -0.55 8.53 8.36 5rubB1 ASN 385 HA 0.23 0.15 0.46 -0.75 4.76 4.84 5rubB1 ASN 385 HB2 0.08 -0.16 0.13 -0.04 2.88 2.89 5rubB1 ASN 385 HB3 0.09 0.23 -0.07 -0.04 2.79 3.00 5rubB1 ASN 385 HD21 0.06 0.03 -0.18 -0.04 7.03 6.89 5rubB1 ASN 385 HD22 0.04 0.12 -0.32 -0.04 7.74 7.54 5rubB1 ALA 386 H -0.06 0.19 0.03 -0.55 8.40 8.01 5rubB1 ALA 386 HA -0.45 0.19 0.68 -0.75 4.34 4.00 5rubB1 ALA 386 HB3 -1.05 0.02 0.02 -0.04 1.41 0.36 5rubB1 ASN 387 H 0.02 0.13 -0.22 -0.55 8.53 7.92 5rubB1 ASN 387 HA 0.27 0.23 0.43 -0.75 4.76 4.94 5rubB1 ASN 387 HB2 0.15 0.07 0.10 -0.04 2.88 3.15 5rubB1 ASN 387 HB3 0.36 0.03 0.07 -0.04 2.79 3.22 5rubB1 ASN 387 HD21 0.12 0.04 0.05 -0.04 7.03 7.19 5rubB1 ASN 387 HD22 0.16 0.11 0.02 -0.04 7.74 7.99 5rubB1 VAL 388 H 0.00 0.52 -0.21 -0.55 8.24 8.00 5rubB1 VAL 388 HA -0.06 0.25 0.73 -0.75 4.13 4.30 5rubB1 VAL 388 HB 0.04 0.04 -0.08 -0.04 2.12 2.08 5rubB1 VAL 388 HG13 0.11 -0.02 -0.43 -0.04 0.97 0.59 5rubB1 VAL 388 HG23 0.20 -0.01 -0.35 -0.04 0.95 0.75 5rubB1 ILE 389 H -0.12 0.47 0.25 -0.55 8.25 8.30 5rubB1 ILE 389 HA -0.26 0.22 0.87 -0.75 4.18 4.26 5rubB1 ILE 389 HB -0.35 -0.10 0.04 -0.04 1.89 1.44 5rubB1 ILE 389 HG12 -0.52 0.07 -0.14 -0.04 1.49 0.85 5rubB1 ILE 389 HG13 -0.32 -0.01 -0.22 -0.04 1.21 0.62 5rubB1 ILE 389 HG23 -0.96 -0.01 -0.25 -0.04 0.93 -0.33 5rubB1 ILE 389 HD13 -0.67 -0.01 -0.18 -0.04 0.88 -0.02 5rubB1 LEU 390 H -0.13 0.78 0.29 -0.55 8.37 8.76 5rubB1 LEU 390 HA -0.06 0.19 0.81 -0.75 4.35 4.53 5rubB1 LEU 390 HB2 -0.06 0.00 -0.13 -0.04 1.64 1.41 5rubB1 LEU 390 HB3 -0.03 0.08 0.13 -0.04 1.64 1.78 5rubB1 LEU 390 HG -0.02 -0.06 -0.33 -0.04 1.64 1.19 5rubB1 LEU 390 HD13 -0.13 0.00 -0.27 -0.04 0.93 0.49 5rubB1 LEU 390 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.71 5rubB1 THR 391 H -0.02 0.72 0.10 -0.55 8.28 8.54 5rubB1 THR 391 HA 0.06 0.12 0.36 -0.75 4.39 4.18 5rubB1 THR 391 HB 0.06 0.01 -0.15 -0.04 4.32 4.19 5rubB1 THR 391 HG23 0.13 0.02 -0.25 -0.04 1.22 1.08 5rubB1 ALA 392 H 0.05 0.73 -0.02 -0.55 8.40 8.62 5rubB1 ALA 392 HA 0.01 0.07 0.68 -0.75 4.34 4.34 5rubB1 ALA 392 HB3 0.07 0.02 -0.01 -0.04 1.41 1.46 5rubB1 GLY 393 H 0.04 0.31 0.13 -0.55 8.43 8.37 5rubB1 GLY 393 HA2 0.10 0.27 0.87 -0.51 4.01 4.74 5rubB1 GLY 393 HA3 0.04 0.00 0.35 -0.51 4.01 3.89 5rubB1 GLY 394 H 0.06 0.23 0.01 -0.55 8.43 8.19 5rubB1 GLY 394 HA2 0.23 -0.08 0.74 -0.51 4.01 4.38 5rubB1 GLY 394 HA3 0.13 0.18 0.33 -0.51 4.01 4.14 5rubB1 GLY 395 H 0.13 -0.85 -0.10 -0.55 8.43 7.07 5rubB1 GLY 395 HA2 -0.20 0.11 0.37 -0.51 4.01 3.79 5rubB1 GLY 395 HA3 -0.06 0.34 0.01 -0.51 4.01 3.79 5rubB1 ALA 396 H 0.15 -0.84 -0.02 -0.55 8.40 7.14 5rubB1 ALA 396 HA 0.09 0.13 0.64 -0.75 4.34 4.44 5rubB1 ALA 396 HB3 0.11 0.10 -0.10 -0.04 1.41 1.47 5rubB1 PHE 397 H 0.27 0.46 0.32 -0.55 8.34 8.84 5rubB1 PHE 397 HA 0.09 0.08 0.45 -0.75 4.62 4.48 5rubB1 PHE 397 HB2 0.05 0.11 0.11 -0.04 3.15 3.37 5rubB1 PHE 397 HB3 0.05 0.01 0.01 -0.04 3.06 3.08 5rubB1 PHE 397 HD2 0.03 0.17 0.16 -0.04 7.28 7.59 5rubB1 PHE 397 HE2 -0.07 0.03 0.05 -0.04 7.38 7.35 5rubB1 PHE 397 HZ -0.06 0.04 0.01 -0.04 7.32 7.27 5rubB1 GLY 398 H 0.26 -0.19 -0.28 -0.55 8.43 7.67 5rubB1 GLY 398 HA2 0.14 0.15 0.33 -0.51 4.01 4.12 5rubB1 GLY 398 HA3 0.29 0.00 0.08 -0.51 4.01 3.86 5rubB1 HIS 399 H 0.20 0.28 -0.62 -0.55 8.41 7.72 5rubB1 HIS 399 HA -0.22 0.09 0.42 -0.75 4.63 4.16 5rubB1 HIS 399 HB2 0.12 0.03 -0.02 -0.04 3.26 3.35 5rubB1 HIS 399 HB3 0.02 0.20 0.00 -0.04 3.20 3.38 5rubB1 HIS 399 HD2 0.10 0.00 -0.11 -0.04 6.97 6.92 5rubB1 HIS 399 HE1 0.01 0.06 -0.07 -0.04 7.75 7.71 5rubB1 ILE 400 H -0.48 0.18 0.14 -0.55 8.25 7.54 5rubB1 ILE 400 HA -0.06 0.11 0.36 -0.75 4.18 3.84 5rubB1 ILE 400 HB -0.22 0.04 0.11 -0.04 1.89 1.78 5rubB1 ILE 400 HG12 -0.03 -0.00 -0.06 -0.04 1.49 1.36 5rubB1 ILE 400 HG13 -0.05 0.01 0.07 -0.04 1.21 1.20 5rubB1 ILE 400 HG23 -0.27 0.01 -0.02 -0.04 0.93 0.61 5rubB1 ILE 400 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 5rubB1 ASP 401 H 0.80 0.01 -0.37 -0.55 8.40 8.29 5rubB1 ASP 401 HA 0.09 0.18 0.66 -0.75 4.63 4.80 5rubB1 ASP 401 HB2 0.34 -0.05 -0.01 -0.04 2.71 2.94 5rubB1 ASP 401 HB3 0.08 0.00 0.08 -0.04 2.70 2.82 5rubB1 GLY 402 H 0.14 0.42 -0.38 -0.55 8.43 8.06 5rubB1 GLY 402 HA2 0.03 0.16 0.31 -0.51 4.01 3.99 5rubB1 GLY 402 HA3 -0.00 0.14 0.71 -0.51 4.01 4.35 5rubB1 PRO 403 HA -0.24 0.32 0.25 -0.51 4.44 4.25 5rubB1 PRO 403 HB2 -0.32 0.08 -0.05 -0.04 2.28 1.96 5rubB1 PRO 403 HB3 -1.19 -0.01 -0.05 -0.04 2.02 0.73 5rubB1 PRO 403 HG2 -0.28 0.08 0.08 -0.04 2.03 1.86 5rubB1 PRO 403 HG3 -0.64 0.03 0.12 -0.04 2.03 1.50 5rubB1 PRO 403 HD2 -0.07 0.13 0.19 -0.04 3.68 3.89 5rubB1 PRO 403 HD3 -0.02 0.18 0.26 -0.04 3.65 4.03 5rubB1 VAL 404 H -0.12 0.20 -0.14 -0.55 8.24 7.62 5rubB1 VAL 404 HA -0.23 0.12 0.45 -0.75 4.13 3.72 5rubB1 VAL 404 HB -0.09 -0.03 0.05 -0.04 2.12 2.02 5rubB1 VAL 404 HG13 -0.09 0.03 -0.20 -0.04 0.97 0.66 5rubB1 VAL 404 HG23 -0.11 -0.01 0.01 -0.04 0.95 0.80 5rubB1 ALA 405 H -0.16 0.18 -0.31 -0.55 8.40 7.57 5rubB1 ALA 405 HA -0.19 0.07 0.40 -0.75 4.34 3.86 5rubB1 ALA 405 HB3 -0.36 0.04 -0.06 -0.04 1.41 0.99 5rubB1 GLY 406 H -0.23 0.43 -0.22 -0.55 8.43 7.86 5rubB1 GLY 406 HA2 -0.04 -0.04 0.40 -0.51 4.01 3.82 5rubB1 GLY 406 HA3 -0.01 0.15 0.42 -0.51 4.01 4.06 5rubB1 ALA 407 H -0.11 0.67 -0.17 -0.55 8.40 8.24 5rubB1 ALA 407 HA 0.02 -0.07 0.35 -0.75 4.34 3.88 5rubB1 ALA 407 HB3 -0.26 0.05 -0.12 -0.04 1.41 1.04 5rubB1 ARG 408 H -0.10 0.57 -0.16 -0.55 8.46 8.23 5rubB1 ARG 408 HA 0.02 0.13 0.55 -0.75 4.34 4.28 5rubB1 ARG 408 HB2 -0.06 0.02 0.22 -0.04 1.90 2.04 5rubB1 ARG 408 HB3 0.01 -0.13 0.08 -0.04 1.80 1.73 5rubB1 ARG 408 HG2 -0.00 0.02 0.11 -0.04 1.67 1.76 5rubB1 ARG 408 HG3 -0.06 0.13 0.16 -0.04 1.67 1.86 5rubB1 ARG 408 HD2 -0.07 -0.07 -0.12 -0.04 3.22 2.93 5rubB1 ARG 408 HD3 -0.02 -0.12 0.02 -0.04 3.22 3.07 5rubB1 SER 409 H -0.01 0.62 -0.23 -0.55 8.46 8.29 5rubB1 SER 409 HA 0.11 -0.07 0.24 -0.75 4.49 4.02 5rubB1 SER 409 HB2 0.18 -0.11 -0.06 -0.04 3.95 3.92 5rubB1 SER 409 HB3 0.14 0.01 -0.29 -0.04 3.93 3.75 5rubB1 LEU 410 H 0.07 0.43 -0.43 -0.55 8.37 7.89 5rubB1 LEU 410 HA 0.10 -0.05 0.46 -0.75 4.35 4.11 5rubB1 LEU 410 HB2 0.07 0.29 0.16 -0.04 1.64 2.12 5rubB1 LEU 410 HB3 0.08 -0.04 -0.05 -0.04 1.64 1.59 5rubB1 LEU 410 HG 0.06 0.24 -0.05 -0.04 1.64 1.85 5rubB1 LEU 410 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.75 5rubB1 LEU 410 HD23 -0.02 -0.05 -0.22 -0.04 0.89 0.56 5rubB1 ARG 411 H 0.12 0.48 -0.05 -0.55 8.46 8.46 5rubB1 ARG 411 HA 0.34 0.03 0.47 -0.75 4.34 4.43 5rubB1 ARG 411 HB2 0.13 0.06 0.16 -0.04 1.90 2.21 5rubB1 ARG 411 HB3 0.13 0.08 0.20 -0.04 1.80 2.18 5rubB1 ARG 411 HG2 0.35 -0.09 -0.05 -0.04 1.67 1.84 5rubB1 ARG 411 HG3 0.33 0.03 0.06 -0.04 1.67 2.05 5rubB1 ARG 411 HD2 0.12 -0.01 0.03 -0.04 3.22 3.32 5rubB1 ARG 411 HD3 0.17 -0.01 -0.01 -0.04 3.22 3.32 5rubB1 GLN 412 H 0.14 0.66 -0.12 -0.55 8.47 8.61 5rubB1 GLN 412 HA 0.12 0.05 0.41 -0.75 4.36 4.18 5rubB1 GLN 412 HB2 0.17 -0.02 0.10 -0.04 2.15 2.37 5rubB1 GLN 412 HB3 0.27 -0.03 -0.02 -0.04 2.02 2.20 5rubB1 GLN 412 HG2 0.00 0.02 0.02 -0.04 2.40 2.41 5rubB1 GLN 412 HG3 0.10 0.22 0.11 -0.04 2.39 2.77 5rubB1 GLN 412 HE21 0.11 -0.17 -0.03 -0.04 6.97 6.84 5rubB1 GLN 412 HE22 0.10 0.13 -0.00 -0.04 7.69 7.89 5rubB1 ALA 413 H 0.16 0.52 -0.16 -0.55 8.40 8.37 5rubB1 ALA 413 HA 0.10 -0.02 0.49 -0.75 4.34 4.16 5rubB1 ALA 413 HB3 0.12 0.00 0.20 -0.04 1.41 1.70 5rubB1 TRP 414 H 0.40 0.51 -0.25 -0.55 7.97 8.08 5rubB1 TRP 414 HA 0.36 -0.03 0.40 -0.75 4.62 4.60 5rubB1 TRP 414 HB2 0.27 -0.07 0.07 -0.04 3.23 3.45 5rubB1 TRP 414 HB3 0.11 0.22 0.21 -0.04 3.23 3.73 5rubB1 TRP 414 HD1 -0.45 -0.04 0.03 -0.04 7.22 6.72 5rubB1 TRP 414 HE1 -0.07 -0.00 -0.02 -0.04 10.20 10.07 5rubB1 TRP 414 HE3 0.03 0.06 0.07 -0.04 7.59 7.71 5rubB1 TRP 414 HZ2 -0.12 0.08 -0.15 -0.04 7.44 7.22 5rubB1 TRP 414 HZ3 -0.00 0.02 0.00 -0.04 7.13 7.11 5rubB1 TRP 414 HH2 -0.07 0.09 -0.01 -0.04 7.19 7.16 5rubB1 GLN 415 H -0.11 0.57 -0.03 -0.55 8.47 8.35 5rubB1 GLN 415 HA -0.95 0.03 0.45 -0.75 4.36 3.14 5rubB1 GLN 415 HB2 -0.26 0.08 0.19 -0.04 2.15 2.12 5rubB1 GLN 415 HB3 -0.35 -0.04 -0.01 -0.04 2.02 1.59 5rubB1 GLN 415 HG2 -0.37 -0.00 0.04 -0.04 2.40 2.02 5rubB1 GLN 415 HG3 -0.39 0.03 0.05 -0.04 2.39 2.03 5rubB1 GLN 415 HE21 0.08 -0.02 -0.04 -0.04 6.97 6.95 5rubB1 GLN 415 HE22 0.10 0.05 -0.02 -0.04 7.69 7.77 5rubB1 ALA 416 H -0.56 0.63 -0.10 -0.55 8.40 7.83 5rubB1 ALA 416 HA -0.68 -0.03 0.35 -0.75 4.34 3.23 5rubB1 ALA 416 HB3 -0.39 0.04 0.03 -0.04 1.41 1.04 5rubB1 TRP 417 H 0.13 0.43 -0.17 -0.55 7.97 7.81 5rubB1 TRP 417 HA -0.03 -0.00 0.44 -0.75 4.62 4.28 5rubB1 TRP 417 HB2 0.18 -0.07 0.09 -0.04 3.23 3.39 5rubB1 TRP 417 HB3 0.17 0.04 0.12 -0.04 3.23 3.52 5rubB1 TRP 417 HD1 0.13 -0.07 -0.00 -0.04 7.22 7.24 5rubB1 TRP 417 HE1 0.11 0.00 -0.13 -0.04 10.20 10.13 5rubB1 TRP 417 HE3 -0.10 0.08 -0.20 -0.04 7.59 7.33 5rubB1 TRP 417 HZ2 0.05 0.08 -0.31 -0.04 7.44 7.23 5rubB1 TRP 417 HZ3 -0.05 -0.04 -0.11 -0.04 7.13 6.88 5rubB1 TRP 417 HH2 -0.02 0.02 -0.20 -0.04 7.19 6.95 5rubB1 ARG 418 H -0.14 0.85 -0.04 -0.55 8.46 8.58 5rubB1 ARG 418 HA -0.35 -0.04 0.42 -0.75 4.34 3.61 5rubB1 ARG 418 HB2 -0.61 -0.04 0.11 -0.04 1.90 1.32 5rubB1 ARG 418 HB3 -0.64 0.07 0.23 -0.04 1.80 1.42 5rubB1 ARG 418 HG2 -0.28 0.01 -0.20 -0.04 1.67 1.16 5rubB1 ARG 418 HG3 -0.14 -0.04 0.00 -0.04 1.67 1.45 5rubB1 ARG 418 HD2 -0.20 -0.00 -0.04 -0.04 3.22 2.94 5rubB1 ARG 418 HD3 -0.60 -0.01 -0.04 -0.04 3.22 2.53 5rubB1 ASP 419 H -0.34 0.62 -0.10 -0.55 8.40 8.02 5rubB1 ASP 419 HA -0.21 0.02 0.39 -0.75 4.63 4.08 5rubB1 ASP 419 HB2 -0.26 0.14 0.14 -0.04 2.71 2.69 5rubB1 ASP 419 HB3 -0.13 -0.09 0.03 -0.04 2.70 2.46 5rubB1 GLY 420 H -0.30 0.36 -0.38 -0.55 8.43 7.56 5rubB1 GLY 420 HA2 -0.25 0.02 0.24 -0.51 4.01 3.51 5rubB1 GLY 420 HA3 -0.18 0.06 0.63 -0.51 4.01 4.00 5rubB1 VAL 421 H -0.14 0.46 0.06 -0.55 8.24 8.07 5rubB1 VAL 421 HA -0.00 0.15 0.71 -0.75 4.13 4.23 5rubB1 VAL 421 HB -0.08 -0.03 0.06 -0.04 2.12 2.02 5rubB1 VAL 421 HG13 0.20 0.02 -0.17 -0.04 0.97 0.97 5rubB1 VAL 421 HG23 0.01 0.01 -0.17 -0.04 0.95 0.75 5rubB1 PRO 422 HA 0.11 0.09 0.44 -0.51 4.44 4.57 5rubB1 PRO 422 HB2 0.12 -0.16 0.06 -0.04 2.28 2.26 5rubB1 PRO 422 HB3 0.10 0.11 0.10 -0.04 2.02 2.29 5rubB1 PRO 422 HG2 0.07 -0.02 0.11 -0.04 2.03 2.15 5rubB1 PRO 422 HG3 0.05 0.12 0.09 -0.04 2.03 2.25 5rubB1 PRO 422 HD2 0.06 0.07 0.20 -0.04 3.68 3.97 5rubB1 PRO 422 HD3 0.02 0.35 0.25 -0.04 3.65 4.24 5rubB1 VAL 423 H 0.19 0.22 0.18 -0.55 8.24 8.28 5rubB1 VAL 423 HA 0.19 0.10 0.40 -0.75 4.13 4.07 5rubB1 VAL 423 HB 0.23 0.01 0.15 -0.04 2.12 2.47 5rubB1 VAL 423 HG13 0.08 0.00 -0.11 -0.04 0.97 0.90 5rubB1 VAL 423 HG23 0.15 0.04 0.06 -0.04 0.95 1.17 5rubB1 LEU 424 H 0.17 0.12 -0.19 -0.55 8.37 7.92 5rubB1 LEU 424 HA 0.01 0.11 0.33 -0.75 4.35 4.05 5rubB1 LEU 424 HB2 0.13 -0.02 0.02 -0.04 1.64 1.73 5rubB1 LEU 424 HB3 0.05 0.11 -0.14 -0.04 1.64 1.62 5rubB1 LEU 424 HG 0.08 0.04 -0.08 -0.04 1.64 1.64 5rubB1 LEU 424 HD13 -0.16 -0.01 -0.06 -0.04 0.93 0.67 5rubB1 LEU 424 HD23 0.31 -0.00 -0.07 -0.04 0.89 1.09 5rubB1 ASP 425 H 0.11 0.07 -0.34 -0.55 8.40 7.69 5rubB1 ASP 425 HA 0.05 0.08 0.38 -0.75 4.63 4.39 5rubB1 ASP 425 HB2 0.11 0.25 0.13 -0.04 2.71 3.15 5rubB1 ASP 425 HB3 0.08 0.03 0.01 -0.04 2.70 2.77 5rubB1 TYR 426 H 0.23 0.49 -0.15 -0.55 8.29 8.32 5rubB1 TYR 426 HA 0.13 0.08 0.34 -0.75 4.56 4.35 5rubB1 TYR 426 HB2 0.06 0.09 -0.07 -0.04 3.06 3.11 5rubB1 TYR 426 HB3 0.08 0.03 -0.05 -0.04 2.98 2.99 5rubB1 TYR 426 HD2 -0.01 -0.04 -0.15 -0.04 7.15 6.92 5rubB1 TYR 426 HE2 -0.25 -0.03 -0.03 -0.04 6.85 6.50 5rubB1 ALA 427 H 0.18 0.82 -0.10 -0.55 8.40 8.75 5rubB1 ALA 427 HA 0.13 -0.04 0.41 -0.75 4.34 4.09 5rubB1 ALA 427 HB3 -0.02 -0.01 0.00 -0.04 1.41 1.34 5rubB1 ARG 428 H 0.01 0.33 -0.63 -0.55 8.46 7.62 5rubB1 ARG 428 HA -0.05 0.07 0.47 -0.75 4.34 4.08 5rubB1 ARG 428 HB2 -0.02 0.13 0.13 -0.04 1.90 2.10 5rubB1 ARG 428 HB3 -0.04 -0.05 0.06 -0.04 1.80 1.73 5rubB1 ARG 428 HG2 -0.05 -0.07 -0.00 -0.04 1.67 1.50 5rubB1 ARG 428 HG3 -0.02 0.51 0.12 -0.04 1.67 2.24 5rubB1 ARG 428 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.16 5rubB1 ARG 428 HD3 -0.02 0.19 -0.01 -0.04 3.22 3.34 5rubB1 GLU 429 H -0.09 0.33 -0.20 -0.55 8.60 8.09 5rubB1 GLU 429 HA -0.21 0.07 0.56 -0.75 4.29 3.96 5rubB1 GLU 429 HB2 -0.16 0.06 0.12 -0.04 2.09 2.08 5rubB1 GLU 429 HB3 -0.53 0.05 -0.03 -0.04 1.99 1.44 5rubB1 GLU 429 HG2 -0.24 -0.03 0.07 -0.04 2.34 2.10 5rubB1 GLU 429 HG3 -0.13 -0.01 0.01 -0.04 2.34 2.17 5rubB1 HIS 430 H -0.08 0.26 -0.34 -0.55 8.41 7.70 5rubB1 HIS 430 HA -0.08 0.08 0.84 -0.75 4.63 4.71 5rubB1 HIS 430 HB2 -0.09 0.05 0.03 -0.04 3.26 3.20 5rubB1 HIS 430 HB3 -0.00 -0.18 0.01 -0.04 3.20 2.97 5rubB1 HIS 430 HD2 -0.07 -0.05 0.03 -0.04 6.97 6.83 5rubB1 HIS 430 HE1 -0.64 -0.00 -0.06 -0.04 7.75 7.00 5rubB1 LYS 431 H -0.00 0.23 0.08 -0.55 8.42 8.18 5rubB1 LYS 431 HA 0.04 0.16 0.47 -0.75 4.32 4.23 5rubB1 LYS 431 HB2 0.01 0.07 0.07 -0.04 1.87 1.98 5rubB1 LYS 431 HB3 -0.01 0.08 0.12 -0.04 1.79 1.94 5rubB1 LYS 431 HG2 0.02 0.04 0.02 -0.04 1.46 1.50 5rubB1 LYS 431 HG3 0.05 -0.04 -0.22 -0.04 1.46 1.21 5rubB1 LYS 431 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 5rubB1 LYS 431 HD3 0.04 -0.02 -0.05 -0.04 1.68 1.60 5rubB1 LYS 431 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 5rubB1 LYS 431 HE3 0.04 -0.08 -0.01 -0.04 2.99 2.91 5rubB1 GLU 432 H 0.09 0.16 -0.10 -0.55 8.60 8.20 5rubB1 GLU 432 HA 0.18 0.05 0.36 -0.75 4.29 4.12 5rubB1 GLU 432 HB2 0.09 -0.01 -0.00 -0.04 2.09 2.12 5rubB1 GLU 432 HB3 0.01 0.12 -0.01 -0.04 1.99 2.06 5rubB1 GLU 432 HG2 -0.05 0.07 0.07 -0.04 2.34 2.40 5rubB1 GLU 432 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 5rubB1 LEU 433 H 0.17 0.15 -0.18 -0.55 8.37 7.96 5rubB1 LEU 433 HA 0.22 0.00 0.44 -0.75 4.35 4.26 5rubB1 LEU 433 HB2 0.21 -0.00 0.07 -0.04 1.64 1.88 5rubB1 LEU 433 HB3 0.23 0.15 0.06 -0.04 1.64 2.04 5rubB1 LEU 433 HG 0.33 0.03 -0.22 -0.04 1.64 1.73 5rubB1 LEU 433 HD13 0.18 -0.01 0.01 -0.04 0.93 1.07 5rubB1 LEU 433 HD23 0.31 0.00 -0.19 -0.04 0.89 0.98 5rubB1 ALA 434 H 0.13 0.62 -0.10 -0.55 8.40 8.50 5rubB1 ALA 434 HA -0.10 -0.04 0.39 -0.75 4.34 3.84 5rubB1 ALA 434 HB3 -0.01 0.18 0.10 -0.04 1.41 1.64 5rubB1 ARG 435 H 0.14 0.71 -0.17 -0.55 8.46 8.59 5rubB1 ARG 435 HA 0.02 0.03 0.50 -0.75 4.34 4.13 5rubB1 ARG 435 HB2 0.24 0.06 0.11 -0.04 1.90 2.27 5rubB1 ARG 435 HB3 -0.07 -0.15 0.09 -0.04 1.80 1.63 5rubB1 ARG 435 HG2 0.07 0.16 0.02 -0.04 1.67 1.87 5rubB1 ARG 435 HG3 0.10 -0.06 -0.05 -0.04 1.67 1.62 5rubB1 ARG 435 HD2 0.01 -0.06 0.03 -0.04 3.22 3.16 5rubB1 ARG 435 HD3 0.03 0.05 -0.03 -0.04 3.22 3.23 5rubB1 ALA 436 H 0.21 0.44 -0.59 -0.55 8.40 7.90 5rubB1 ALA 436 HA -0.08 -0.03 0.49 -0.75 4.34 3.97 5rubB1 ALA 436 HB3 0.27 0.03 0.10 -0.04 1.41 1.76 5rubB1 PHE 437 H 0.35 0.48 -0.21 -0.55 8.34 8.41 5rubB1 PHE 437 HA -0.41 0.01 0.32 -0.75 4.62 3.78 5rubB1 PHE 437 HB2 -0.36 0.22 0.08 -0.04 3.15 3.04 5rubB1 PHE 437 HB3 -1.60 -0.08 -0.05 -0.04 3.06 1.29 5rubB1 PHE 437 HD2 -0.39 0.08 0.05 -0.04 7.28 6.98 5rubB1 PHE 437 HE2 -0.26 -0.00 -0.10 -0.04 7.38 6.98 5rubB1 PHE 437 HZ -0.51 -0.08 -0.21 -0.04 7.32 6.48 5rubB1 GLU 438 H -0.03 0.25 -0.29 -0.55 8.60 7.99 5rubB1 GLU 438 HA 0.14 0.03 0.33 -0.75 4.29 4.03 5rubB1 GLU 438 HB2 -0.05 0.12 0.05 -0.04 2.09 2.17 5rubB1 GLU 438 HB3 0.04 -0.02 0.02 -0.04 1.99 1.99 5rubB1 GLU 438 HG2 0.32 -0.05 -0.02 -0.04 2.34 2.56 5rubB1 GLU 438 HG3 0.13 0.09 0.03 -0.04 2.34 2.56 5rubB1 SER 439 H -0.28 0.24 -0.44 -0.55 8.46 7.44 5rubB1 SER 439 HA -0.39 0.06 0.50 -0.75 4.49 3.91 5rubB1 SER 439 HB2 -1.03 0.09 0.12 -0.04 3.95 3.09 5rubB1 SER 439 HB3 -0.83 0.10 0.21 -0.04 3.93 3.37 5rubB1 PHE 440 H -0.22 0.41 -0.31 -0.55 8.34 7.67 5rubB1 PHE 440 HA -0.05 0.16 0.80 -0.75 4.62 4.77 5rubB1 PHE 440 HB2 -0.14 -0.07 0.19 -0.04 3.15 3.08 5rubB1 PHE 440 HB3 -0.07 -0.09 0.13 -0.04 3.06 2.99 5rubB1 PHE 440 HD2 -0.07 0.08 0.01 -0.04 7.28 7.25 5rubB1 PHE 440 HE2 0.02 -0.02 -0.12 -0.04 7.38 7.22 5rubB1 PHE 440 HZ 0.05 -0.13 -0.55 -0.04 7.32 6.65 5rubB1 PRO 441 HA -0.05 0.10 0.63 -0.51 4.44 4.61 5rubB1 PRO 441 HB2 0.26 -0.02 0.03 -0.04 2.28 2.51 5rubB1 PRO 441 HB3 0.38 0.09 0.11 -0.04 2.02 2.55 5rubB1 PRO 441 HG2 0.09 -0.03 0.07 -0.04 2.03 2.12 5rubB1 PRO 441 HG3 0.10 0.19 0.07 -0.04 2.03 2.34 5rubB1 PRO 441 HD2 0.02 0.05 0.07 -0.04 3.68 3.78 5rubB1 PRO 441 HD3 -0.07 0.34 -0.58 -0.04 3.65 3.30 5rubB1 GLY 442 H 0.08 0.21 -0.09 -0.55 8.43 8.09 5rubB1 GLY 442 HA2 0.10 0.10 0.35 -0.51 4.01 4.04 5rubB1 GLY 442 HA3 0.07 0.08 0.27 -0.51 4.01 3.91 5rubB1 ASP 443 H 0.05 0.06 -0.29 -0.55 8.40 7.67 5rubB1 ASP 443 HA -0.02 0.08 0.38 -0.75 4.63 4.31 5rubB1 ASP 443 HB2 0.01 0.09 0.10 -0.04 2.71 2.87 5rubB1 ASP 443 HB3 -0.09 -0.02 -0.06 -0.04 2.70 2.49 5rubB1 ALA 444 H -0.11 0.58 -0.05 -0.55 8.40 8.28 5rubB1 ALA 444 HA -0.14 -0.00 0.42 -0.75 4.34 3.86 5rubB1 ALA 444 HB3 -1.05 0.00 0.13 -0.04 1.41 0.45 5rubB1 ASP 445 H 0.21 1.16 0.05 -0.55 8.40 9.28 5rubB1 ASP 445 HA 0.47 -0.10 0.29 -0.75 4.63 4.54 5rubB1 ASP 445 HB2 0.17 0.03 0.20 -0.04 2.71 3.08 5rubB1 ASP 445 HB3 0.17 -0.02 -0.00 -0.04 2.70 2.81 5rubB1 GLN 446 H 0.09 0.50 -0.26 -0.55 8.47 8.26 5rubB1 GLN 446 HA 0.05 0.03 0.53 -0.75 4.36 4.22 5rubB1 GLN 446 HB2 0.05 -0.07 0.11 -0.04 2.15 2.19 5rubB1 GLN 446 HB3 0.02 0.08 0.14 -0.04 2.02 2.21 5rubB1 GLN 446 HG2 0.01 0.01 0.12 -0.04 2.40 2.50 5rubB1 GLN 446 HG3 0.01 -0.07 0.03 -0.04 2.39 2.32 5rubB1 GLN 446 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.82 5rubB1 GLN 446 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.58 5rubB1 ILE 447 H 0.01 0.44 -0.15 -0.55 8.25 7.99 5rubB1 ILE 447 HA -0.14 0.16 1.00 -0.75 4.18 4.45 5rubB1 ILE 447 HB -0.22 -0.02 0.02 -0.04 1.89 1.64 5rubB1 ILE 447 HG12 -0.12 0.01 -0.10 -0.04 1.49 1.25 5rubB1 ILE 447 HG13 -0.08 0.13 -0.01 -0.04 1.21 1.20 5rubB1 ILE 447 HG23 -0.75 -0.00 -0.03 -0.04 0.93 0.11 5rubB1 ILE 447 HD13 -0.11 -0.05 -0.12 -0.04 0.88 0.56 5rubB1 TYR 448 H 0.17 0.73 0.08 -0.55 8.29 8.72 5rubB1 TYR 448 HA 0.15 0.23 0.90 -0.75 4.56 5.07 5rubB1 TYR 448 HB2 0.25 -0.08 0.19 -0.04 3.06 3.37 5rubB1 TYR 448 HB3 0.34 -0.06 0.04 -0.04 2.98 3.26 5rubB1 TYR 448 HD2 -0.05 -0.01 -0.03 -0.04 7.15 7.02 5rubB1 TYR 448 HE2 -0.09 -0.05 0.01 -0.04 6.85 6.68 5rubB1 PRO 449 HA 0.27 -0.05 0.58 -0.51 4.44 4.72 5rubB1 PRO 449 HB2 0.10 -0.03 0.06 -0.04 2.28 2.37 5rubB1 PRO 449 HB3 0.12 0.01 0.12 -0.04 2.02 2.23 5rubB1 PRO 449 HG2 0.07 -0.01 0.02 -0.04 2.03 2.07 5rubB1 PRO 449 HG3 0.10 0.28 0.01 -0.04 2.03 2.37 5rubB1 PRO 449 HD2 0.11 0.05 0.07 -0.04 3.68 3.87 5rubB1 PRO 449 HD3 0.07 0.22 -0.72 -0.04 3.65 3.17 5rubB1 GLY 450 H 0.13 0.08 0.25 -0.55 8.43 8.35 5rubB1 GLY 450 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 5rubB1 GLY 450 HA3 0.10 0.26 0.70 -0.51 4.01 4.56 5rubB1 TRP 451 H 0.43 0.39 0.02 -0.55 7.97 8.27 5rubB1 TRP 451 HA 0.06 0.08 0.33 -0.75 4.62 4.34 5rubB1 TRP 451 HB2 0.27 -0.02 0.02 -0.04 3.23 3.46 5rubB1 TRP 451 HB3 0.34 0.48 0.17 -0.04 3.23 4.17 5rubB1 TRP 451 HD1 0.19 0.29 -0.15 -0.04 7.22 7.51 5rubB1 TRP 451 HE1 0.12 0.01 -0.04 -0.04 10.20 10.24 5rubB1 TRP 451 HE3 -0.03 0.01 -0.40 -0.04 7.59 7.12 5rubB1 TRP 451 HZ2 0.08 -0.02 -0.01 -0.04 7.44 7.46 5rubB1 TRP 451 HZ3 0.03 0.03 -0.17 -0.04 7.13 6.98 5rubB1 TRP 451 HH2 0.05 0.02 -0.13 -0.04 7.19 7.10 5rubB1 ARG 452 H -0.79 0.06 -0.09 -0.55 8.46 7.09 5rubB1 ARG 452 HA -0.67 0.11 0.34 -0.75 4.34 3.37 5rubB1 ARG 452 HB2 -0.91 -0.06 0.09 -0.04 1.90 0.98 5rubB1 ARG 452 HB3 -0.45 0.09 -0.09 -0.04 1.80 1.32 5rubB1 ARG 452 HG2 -0.56 0.08 0.00 -0.04 1.67 1.15 5rubB1 ARG 452 HG3 -2.14 -0.02 -0.01 -0.04 1.67 -0.55 5rubB1 ARG 452 HD2 -0.35 0.03 -0.02 -0.04 3.22 2.84 5rubB1 ARG 452 HD3 -0.36 0.01 -0.01 -0.04 3.22 2.82 5rubB1 LYS 453 H -0.18 0.07 -0.19 -0.55 8.42 7.57 5rubB1 LYS 453 HA -0.09 0.09 0.46 -0.75 4.32 4.03 5rubB1 LYS 453 HB2 -0.08 -0.08 0.10 -0.04 1.87 1.77 5rubB1 LYS 453 HB3 -0.04 0.10 0.06 -0.04 1.79 1.87 5rubB1 LYS 453 HG2 -0.03 0.03 -0.02 -0.04 1.46 1.40 5rubB1 LYS 453 HG3 -0.05 0.02 0.07 -0.04 1.46 1.46 5rubB1 LYS 453 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.57 5rubB1 LYS 453 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 5rubB1 LYS 453 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 5rubB1 LYS 453 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.92 5rubB1 ALA 454 H -0.01 0.31 -0.19 -0.55 8.40 7.96 5rubB1 ALA 454 HA 0.00 0.02 0.32 -0.75 4.34 3.93 5rubB1 ALA 454 HB3 0.06 0.04 0.06 -0.04 1.41 1.53 5rubB1 LEU 455 H 0.00 0.58 -0.13 -0.55 8.37 8.27 5rubB1 LEU 455 HA -0.06 0.11 0.59 -0.75 4.35 4.24 5rubB1 LEU 455 HB2 0.08 0.09 0.05 -0.04 1.64 1.81 5rubB1 LEU 455 HB3 0.00 -0.04 -0.06 -0.04 1.64 1.50 5rubB1 LEU 455 HG -0.21 0.03 -0.03 -0.04 1.64 1.38 5rubB1 LEU 455 HD13 -0.26 0.01 -0.15 -0.04 0.93 0.49 5rubB1 LEU 455 HD23 -0.64 -0.02 -0.03 -0.04 0.89 0.16 5rubB1 GLY 456 H -0.04 0.08 -0.67 -0.55 8.43 7.25 5rubB1 GLY 456 HA2 -0.05 -0.00 0.39 -0.51 4.01 3.84 5rubB1 GLY 456 HA3 -0.03 -0.02 0.27 -0.51 4.01 3.72 5rubB1 VAL 457 H -0.07 0.45 -0.01 -0.55 8.24 8.06 5rubB1 VAL 457 HA -0.03 0.04 0.14 -0.75 4.13 3.54 5rubB1 VAL 457 HB 0.01 -0.01 -0.20 -0.04 2.12 1.88 5rubB1 VAL 457 HG13 0.01 -0.03 0.03 -0.04 0.97 0.93 5rubB1 VAL 457 HG23 -0.01 0.19 0.21 -0.04 0.95 1.30