============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 6 0.840 31.976 31.160 27.803 -99.200 -91.000 HIS 22 0.900 42.678 34.674 21.578 -99.200 -91.000 TYR 27 0.840 36.084 21.992 17.490 -99.200 -91.000 TYR 35 0.840 19.276 21.923 22.211 -99.200 -91.000 TYR 37 0.840 26.072 26.034 13.898 -99.200 -91.000 HIS 43 0.900 26.245 23.486 26.624 -99.200 -91.000 PHE 44 1.000 31.983 21.669 20.656 -99.200 -91.000 PHE 62 1.000 43.199 38.426 34.194 -99.200 -91.000 TYR 71 0.840 37.889 32.490 14.877 -99.200 -91.000 TYR 84 0.840 39.355 26.113 22.168 -99.200 -91.000 PHE 89 1.000 45.544 25.053 24.819 -99.200 -91.000 PHE 103 1.000 45.138 20.612 20.215 -99.200 -91.000 TYR 119 0.840 27.068 15.478 12.596 -99.200 -91.000 HIS 123 0.900 36.531 18.457 9.074 -99.200 -91.000 PHE 125 1.000 46.493 21.276 15.567 -99.200 -91.000 TYR 126 0.840 47.774 30.183 14.115 -99.200 -91.000 TYR 131 0.840 49.775 25.347 23.002 -99.200 -91.000 PHE 135 1.000 52.599 20.720 21.959 -99.200 -91.000 TRP 146 1.040 66.887 9.767 3.059 -99.200 -91.000 TRP6 146 1.020 66.028 11.957 2.859 -99.200 -91.000 PHE 175 1.000 60.660 -11.641 12.269 -99.200 -91.000 HIS 180 0.900 70.276 -13.913 5.106 -99.200 -91.000 PHE 182 1.000 61.687 -6.265 1.507 -99.200 -91.000 TRP 183 1.040 66.874 -5.806 6.192 -99.200 -91.000 TRP6 183 1.020 67.028 -6.653 8.380 -99.200 -91.000 PHE 188 1.000 61.590 0.731 7.838 -99.200 -91.000 PHE 200 1.000 52.895 -17.124 18.390 -99.200 -91.000 PHE 227 1.000 63.468 -5.692 12.831 -99.200 -91.000 PHE 237 1.000 59.999 3.318 34.904 -99.200 -91.000 TYR 245 0.840 66.790 -7.946 24.258 -99.200 -91.000 PHE 250 1.000 68.757 -4.940 15.853 -99.200 -91.000 HIS 256 0.900 72.647 0.162 10.422 -99.200 -91.000 TYR 264 0.840 43.221 6.069 17.648 -99.200 -91.000 PHE 278 1.000 64.723 3.964 24.221 -99.200 -91.000 PHE 282 1.000 61.850 7.189 11.354 -99.200 -91.000 HIS 284 0.900 57.141 2.681 11.709 -99.200 -91.000 TYR 285 0.840 51.268 8.273 16.306 -99.200 -91.000 HIS 286 0.900 50.725 0.813 12.251 -99.200 -91.000 HIS 290 0.900 43.749 5.053 10.909 -99.200 -91.000 TYR 302 0.840 41.851 12.745 16.517 -99.200 -91.000 PHE 305 1.000 45.729 19.254 8.145 -99.200 -91.000 HIS 307 0.900 46.587 9.773 14.703 -99.200 -91.000 HIS 320 0.900 52.493 2.594 8.970 -99.200 -91.000 PHE 326 1.000 37.460 -1.272 -3.743 -99.200 -91.000 TYR 340 0.840 53.005 19.974 -0.911 -99.200 -91.000 PHE 351 1.000 38.345 24.737 7.744 -99.200 -91.000 TYR 352 0.840 42.359 27.801 11.748 -99.200 -91.000 TRP 356 1.040 54.373 23.281 10.642 -99.200 -91.000 TRP6 356 1.020 53.432 21.781 12.186 -99.200 -91.000 PHE 378 1.000 53.312 8.482 -3.612 -99.200 -91.000 PHE 379 1.000 58.816 7.838 -6.148 -99.200 -91.000 PHE 396 1.000 55.689 -9.999 0.482 -99.200 -91.000 HIS 398 0.900 59.457 -9.125 -10.425 -99.200 -91.000 TRP 413 1.040 64.245 7.254 -5.533 -99.200 -91.000 TRP6 413 1.020 66.065 6.077 -4.621 -99.200 -91.000 TRP 416 1.040 60.193 11.076 -10.247 -99.200 -91.000 TRP6 416 1.020 61.052 12.108 -8.283 -99.200 -91.000 TYR 425 0.840 66.602 2.547 -14.297 -99.200 -91.000 HIS 429 0.900 67.933 -0.730 -15.076 -99.200 -91.000 PHE 436 1.000 57.179 -1.408 -17.669 -99.200 -91.000 PHE 439 1.000 52.208 -6.003 -9.504 -99.200 -91.000 TYR 447 0.840 55.086 3.133 -17.055 -99.200 -91.000 TRP 450 1.040 52.869 -3.580 -21.098 -99.200 -91.000 TRP6 450 1.020 53.977 -5.618 -20.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 9rubB1 ASP 2 HA -0.01 -0.02 0.16 -0.75 4.63 4.00 9rubB1 ASP 2 HB2 -0.04 -0.06 0.10 -0.04 2.71 2.66 9rubB1 ASP 2 HB3 -0.02 0.02 0.08 -0.04 2.70 2.74 9rubB1 GLN 3 H -0.04 0.13 0.08 -0.55 8.47 8.09 9rubB1 GLN 3 HA -0.06 0.04 0.40 -0.75 4.36 3.98 9rubB1 GLN 3 HB2 -0.07 0.01 -0.04 -0.04 2.15 2.01 9rubB1 GLN 3 HB3 -0.19 -0.01 0.06 -0.04 2.02 1.83 9rubB1 GLN 3 HG2 -0.01 0.20 -0.18 -0.04 2.40 2.37 9rubB1 GLN 3 HG3 -0.00 0.07 -0.09 -0.04 2.39 2.33 9rubB1 GLN 3 HE21 -0.11 -0.03 -0.07 -0.04 6.97 6.72 9rubB1 GLN 3 HE22 -0.31 0.03 -0.03 -0.04 7.69 7.34 9rubB1 SER 4 H 0.02 0.45 -0.00 -0.55 8.46 8.38 9rubB1 SER 4 HA 0.04 0.06 0.20 -0.75 4.49 4.03 9rubB1 SER 4 HB2 0.17 0.51 0.67 -0.04 3.95 5.26 9rubB1 SER 4 HB3 0.17 -0.67 0.30 -0.04 3.93 3.69 9rubB1 SER 5 H 0.05 0.03 0.20 -0.55 8.46 8.20 9rubB1 SER 5 HA 0.04 0.08 0.47 -0.75 4.49 4.33 9rubB1 SER 5 HB2 0.01 0.04 -0.01 -0.04 3.95 3.95 9rubB1 SER 5 HB3 0.02 0.02 0.13 -0.04 3.93 4.05 9rubB1 ARG 6 H 0.08 -0.02 0.20 -0.55 8.46 8.17 9rubB1 ARG 6 HA -0.07 0.28 0.93 -0.75 4.34 4.72 9rubB1 ARG 6 HB2 -0.12 0.06 0.10 -0.04 1.90 1.90 9rubB1 ARG 6 HB3 -0.05 -0.12 0.10 -0.04 1.80 1.69 9rubB1 ARG 6 HG2 -0.36 0.03 -0.01 -0.04 1.67 1.29 9rubB1 ARG 6 HG3 -0.68 0.05 -0.18 -0.04 1.67 0.82 9rubB1 ARG 6 HD2 -0.16 -0.00 -0.02 -0.04 3.22 2.99 9rubB1 ARG 6 HD3 -0.08 -0.03 -0.03 -0.04 3.22 3.05 9rubB1 TYR 7 H 0.19 -0.07 0.05 -0.55 8.29 7.91 9rubB1 TYR 7 HA 0.00 0.28 0.54 -0.75 4.56 4.63 9rubB1 TYR 7 HB2 0.00 -0.07 0.10 -0.04 3.06 3.06 9rubB1 TYR 7 HB3 -0.01 0.05 0.22 -0.04 2.98 3.20 9rubB1 TYR 7 HD2 -0.00 0.21 0.06 -0.04 7.15 7.38 9rubB1 TYR 7 HE2 0.00 -0.01 0.03 -0.04 6.85 6.83 9rubB1 VAL 8 H 0.04 0.44 -0.57 -0.55 8.24 7.60 9rubB1 VAL 8 HA 0.05 0.21 0.80 -0.75 4.13 4.43 9rubB1 VAL 8 HB 0.04 0.05 0.10 -0.04 2.12 2.27 9rubB1 VAL 8 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.74 9rubB1 VAL 8 HG23 0.03 -0.03 -0.22 -0.04 0.95 0.69 9rubB1 ASN 9 H 0.05 0.53 -0.01 -0.55 8.53 8.55 9rubB1 ASN 9 HA 0.02 0.05 0.48 -0.75 4.76 4.56 9rubB1 ASN 9 HB2 0.02 0.22 -0.12 -0.04 2.88 2.95 9rubB1 ASN 9 HB3 0.03 0.03 0.05 -0.04 2.79 2.86 9rubB1 ASN 9 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 9rubB1 ASN 9 HD22 0.00 0.08 -0.01 -0.04 7.74 7.78 9rubB1 LEU 10 H 0.03 0.17 0.06 -0.55 8.37 8.09 9rubB1 LEU 10 HA 0.07 0.28 0.49 -0.75 4.35 4.44 9rubB1 LEU 10 HB2 0.03 -0.04 0.10 -0.04 1.64 1.68 9rubB1 LEU 10 HB3 0.03 0.05 0.12 -0.04 1.64 1.79 9rubB1 LEU 10 HG 0.03 0.03 0.03 -0.04 1.64 1.68 9rubB1 LEU 10 HD13 0.03 -0.01 -0.33 -0.04 0.93 0.58 9rubB1 LEU 10 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 9rubB1 ALA 11 H 0.03 0.03 -0.52 -0.55 8.40 7.40 9rubB1 ALA 11 HA 0.02 0.21 0.80 -0.75 4.34 4.62 9rubB1 ALA 11 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.33 9rubB1 LEU 12 H 0.03 0.10 -0.06 -0.55 8.37 7.90 9rubB1 LEU 12 HA -0.03 -0.00 0.54 -0.75 4.35 4.10 9rubB1 LEU 12 HB2 0.01 0.07 0.17 -0.04 1.64 1.85 9rubB1 LEU 12 HB3 -0.02 0.02 0.05 -0.04 1.64 1.66 9rubB1 LEU 12 HG -0.12 -0.01 -0.04 -0.04 1.64 1.43 9rubB1 LEU 12 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 9rubB1 LEU 12 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 9rubB1 LYS 13 H -0.05 0.12 0.18 -0.55 8.42 8.11 9rubB1 LYS 13 HA -0.03 0.21 0.66 -0.75 4.32 4.40 9rubB1 LYS 13 HB2 -0.04 0.03 0.18 -0.04 1.87 2.00 9rubB1 LYS 13 HB3 -0.04 -0.20 0.06 -0.04 1.79 1.57 9rubB1 LYS 13 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 9rubB1 LYS 13 HG3 -0.01 0.11 0.02 -0.04 1.46 1.54 9rubB1 LYS 13 HD2 -0.01 0.06 0.07 -0.04 1.69 1.76 9rubB1 LYS 13 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 9rubB1 LYS 13 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 9rubB1 LYS 13 HE3 -0.00 0.05 0.03 -0.04 2.99 3.02 9rubB1 GLU 14 H -0.06 0.27 0.15 -0.55 8.60 8.40 9rubB1 GLU 14 HA -0.42 0.12 0.30 -0.75 4.29 3.54 9rubB1 GLU 14 HB2 -0.00 0.06 0.15 -0.04 2.09 2.25 9rubB1 GLU 14 HB3 -0.03 0.01 0.02 -0.04 1.99 1.96 9rubB1 GLU 14 HG2 -0.26 -0.01 0.02 -0.04 2.34 2.05 9rubB1 GLU 14 HG3 0.19 0.04 -0.01 -0.04 2.34 2.51 9rubB1 GLU 15 H -0.07 0.07 -0.23 -0.55 8.60 7.81 9rubB1 GLU 15 HA -0.08 0.16 0.56 -0.75 4.29 4.18 9rubB1 GLU 15 HB2 -0.03 0.07 -0.11 -0.04 2.09 1.97 9rubB1 GLU 15 HB3 -0.03 0.08 0.05 -0.04 1.99 2.05 9rubB1 GLU 15 HG2 -0.03 -0.11 0.06 -0.04 2.34 2.21 9rubB1 GLU 15 HG3 -0.03 -0.01 -0.02 -0.04 2.34 2.24 9rubB1 ASP 16 H -0.08 0.12 -0.19 -0.55 8.40 7.71 9rubB1 ASP 16 HA -0.03 0.12 0.46 -0.75 4.63 4.42 9rubB1 ASP 16 HB2 -0.05 -0.08 0.15 -0.04 2.71 2.69 9rubB1 ASP 16 HB3 -0.04 0.06 0.02 -0.04 2.70 2.69 9rubB1 LEU 17 H -0.14 0.30 -0.27 -0.55 8.37 7.71 9rubB1 LEU 17 HA -0.12 0.06 0.43 -0.75 4.35 3.97 9rubB1 LEU 17 HB2 -0.29 0.15 -0.01 -0.04 1.64 1.46 9rubB1 LEU 17 HB3 -0.27 0.03 -0.16 -0.04 1.64 1.20 9rubB1 LEU 17 HG -0.26 0.05 -0.18 -0.04 1.64 1.21 9rubB1 LEU 17 HD13 -0.68 -0.01 -0.17 -0.04 0.93 0.03 9rubB1 LEU 17 HD23 -0.38 -0.01 -0.08 -0.04 0.89 0.38 9rubB1 ILE 18 H -0.17 0.22 -0.14 -0.55 8.25 7.61 9rubB1 ILE 18 HA -0.31 0.09 0.39 -0.75 4.18 3.59 9rubB1 ILE 18 HB -0.14 0.03 0.14 -0.04 1.89 1.88 9rubB1 ILE 18 HG12 -0.49 -0.03 0.06 -0.04 1.49 1.00 9rubB1 ILE 18 HG13 -0.20 0.26 0.25 -0.04 1.21 1.49 9rubB1 ILE 18 HG23 -0.29 0.01 -0.16 -0.04 0.93 0.46 9rubB1 ILE 18 HD13 -0.15 -0.00 0.01 -0.04 0.88 0.69 9rubB1 ALA 19 H -0.06 0.36 -0.24 -0.55 8.40 7.91 9rubB1 ALA 19 HA 0.02 0.07 0.35 -0.75 4.34 4.02 9rubB1 ALA 19 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 9rubB1 GLY 20 H 0.01 0.20 -0.43 -0.55 8.43 7.67 9rubB1 GLY 20 HA2 0.04 0.04 0.42 -0.51 4.01 4.00 9rubB1 GLY 20 HA3 0.05 0.02 0.28 -0.51 4.01 3.85 9rubB1 GLY 21 H 0.08 0.31 -0.23 -0.55 8.43 8.05 9rubB1 GLY 21 HA2 0.16 0.11 0.32 -0.51 4.01 4.09 9rubB1 GLY 21 HA3 0.11 0.01 0.37 -0.51 4.01 3.99 9rubB1 GLU 22 H 0.22 0.10 -0.09 -0.55 8.60 8.28 9rubB1 GLU 22 HA 0.07 0.28 0.85 -0.75 4.29 4.73 9rubB1 GLU 22 HB2 0.08 0.05 0.00 -0.04 2.09 2.19 9rubB1 GLU 22 HB3 -0.09 0.01 -0.06 -0.04 1.99 1.80 9rubB1 GLU 22 HG2 0.00 0.06 0.14 -0.04 2.34 2.50 9rubB1 GLU 22 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 9rubB1 HIS 23 H 0.33 0.10 -0.07 -0.55 8.41 8.23 9rubB1 HIS 23 HA 0.19 0.27 0.75 -0.75 4.63 5.09 9rubB1 HIS 23 HB2 0.11 -0.02 -0.11 -0.04 3.26 3.20 9rubB1 HIS 23 HB3 0.18 0.04 -0.57 -0.04 3.20 2.81 9rubB1 HIS 23 HD2 0.13 0.22 -0.56 -0.04 6.97 6.72 9rubB1 HIS 23 HE1 0.05 0.01 -0.07 -0.04 7.75 7.69 9rubB1 VAL 24 H 0.37 0.63 0.11 -0.55 8.24 8.80 9rubB1 VAL 24 HA 0.33 0.18 0.66 -0.75 4.13 4.55 9rubB1 VAL 24 HB 0.57 0.07 0.21 -0.04 2.12 2.93 9rubB1 VAL 24 HG13 0.35 0.01 -0.01 -0.04 0.97 1.28 9rubB1 VAL 24 HG23 0.03 -0.00 0.01 -0.04 0.95 0.95 9rubB1 LEU 25 H 0.28 0.21 0.23 -0.55 8.37 8.54 9rubB1 LEU 25 HA 0.43 0.20 0.99 -0.75 4.35 5.22 9rubB1 LEU 25 HB2 -0.23 -0.03 -0.12 -0.04 1.64 1.22 9rubB1 LEU 25 HB3 0.47 -0.02 -0.07 -0.04 1.64 1.98 9rubB1 LEU 25 HG 0.13 0.08 -0.07 -0.04 1.64 1.73 9rubB1 LEU 25 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.60 9rubB1 LEU 25 HD23 0.08 -0.02 -0.29 -0.04 0.89 0.61 9rubB1 CYS 26 H 0.40 0.35 0.34 -0.55 8.50 9.04 9rubB1 CYS 26 HA 0.34 0.20 1.03 -0.75 4.58 5.40 9rubB1 CYS 26 HB2 0.76 0.05 0.10 -0.04 2.97 3.84 9rubB1 CYS 26 HB3 0.12 -0.03 0.06 -0.04 2.97 3.08 9rubB1 ALA 27 H 0.05 0.28 0.22 -0.55 8.40 8.41 9rubB1 ALA 27 HA 0.01 0.22 0.94 -0.75 4.34 4.76 9rubB1 ALA 27 HB3 -0.29 -0.00 -0.11 -0.04 1.41 0.97 9rubB1 TYR 28 H 0.21 0.74 0.33 -0.55 8.29 9.02 9rubB1 TYR 28 HA 0.12 0.26 1.03 -0.75 4.56 5.21 9rubB1 TYR 28 HB2 -0.12 -0.03 -0.08 -0.04 3.06 2.78 9rubB1 TYR 28 HB3 0.04 0.06 -0.14 -0.04 2.98 2.90 9rubB1 TYR 28 HD2 0.13 0.05 -0.22 -0.04 7.15 7.07 9rubB1 TYR 28 HE2 0.30 0.09 -0.05 -0.04 6.85 7.16 9rubB1 ILE 29 H 0.21 0.47 0.25 -0.55 8.25 8.63 9rubB1 ILE 29 HA 0.03 0.55 0.88 -0.75 4.18 4.90 9rubB1 ILE 29 HB 0.01 -0.01 0.21 -0.04 1.89 2.05 9rubB1 ILE 29 HG12 -0.08 0.17 0.05 -0.04 1.49 1.59 9rubB1 ILE 29 HG13 -0.31 -0.09 -0.12 -0.04 1.21 0.65 9rubB1 ILE 29 HG23 0.14 -0.00 -0.01 -0.04 0.93 1.01 9rubB1 ILE 29 HD13 -0.14 -0.01 0.00 -0.04 0.88 0.69 9rubB1 MET 30 H 0.10 0.37 0.16 -0.55 8.47 8.56 9rubB1 MET 30 HA 0.10 0.37 0.94 -0.75 4.52 5.18 9rubB1 MET 30 HB2 -0.20 -0.01 0.04 -0.04 2.15 1.93 9rubB1 MET 30 HB3 -0.27 -0.14 -0.07 -0.04 2.03 1.52 9rubB1 MET 30 HG2 -0.19 0.19 -0.49 -0.04 2.63 2.11 9rubB1 MET 30 HG3 -0.29 -0.05 -0.22 -0.04 2.56 1.96 9rubB1 MET 30 HE3 -0.61 -0.01 -0.21 -0.04 2.10 1.23 9rubB1 LYS 31 H -0.28 0.60 0.21 -0.55 8.42 8.40 9rubB1 LYS 31 HA 0.05 0.10 0.85 -0.75 4.32 4.56 9rubB1 LYS 31 HB2 -0.11 -0.05 -0.01 -0.04 1.87 1.66 9rubB1 LYS 31 HB3 -0.62 0.10 0.18 -0.04 1.79 1.40 9rubB1 LYS 31 HG2 -0.04 0.11 0.01 -0.04 1.46 1.51 9rubB1 LYS 31 HG3 0.02 -0.05 0.02 -0.04 1.46 1.41 9rubB1 LYS 31 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.60 9rubB1 LYS 31 HD3 -0.25 0.03 -0.03 -0.04 1.68 1.39 9rubB1 LYS 31 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 9rubB1 LYS 31 HE3 0.00 -0.08 -0.02 -0.04 2.99 2.86 9rubB1 PRO 32 HA -0.16 0.09 0.67 -0.51 4.44 4.53 9rubB1 PRO 32 HB2 0.03 0.06 -0.03 -0.04 2.28 2.30 9rubB1 PRO 32 HB3 -0.16 -0.01 0.10 -0.04 2.02 1.91 9rubB1 PRO 32 HG2 -0.03 0.06 -0.09 -0.04 2.03 1.94 9rubB1 PRO 32 HG3 -0.42 -0.03 0.05 -0.04 2.03 1.60 9rubB1 PRO 32 HD2 0.06 0.07 0.21 -0.04 3.68 3.97 9rubB1 PRO 32 HD3 -0.08 0.20 0.23 -0.04 3.65 3.95 9rubB1 LYS 33 H -0.08 0.51 0.17 -0.55 8.42 8.46 9rubB1 LYS 33 HA -0.01 0.06 0.37 -0.75 4.32 3.98 9rubB1 LYS 33 HB2 0.06 -0.00 0.00 -0.04 1.87 1.89 9rubB1 LYS 33 HB3 0.12 0.01 -0.05 -0.04 1.79 1.82 9rubB1 LYS 33 HG2 -0.03 -0.00 -0.07 -0.04 1.46 1.32 9rubB1 LYS 33 HG3 -0.02 0.09 -0.20 -0.04 1.46 1.29 9rubB1 LYS 33 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.67 9rubB1 LYS 33 HD3 0.02 -0.05 0.02 -0.04 1.68 1.64 9rubB1 LYS 33 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 9rubB1 LYS 33 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 9rubB1 ALA 34 H 0.04 0.08 0.13 -0.55 8.40 8.11 9rubB1 ALA 34 HA 0.03 0.01 0.37 -0.75 4.34 4.00 9rubB1 ALA 34 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 9rubB1 GLY 35 H 0.01 0.15 0.12 -0.55 8.43 8.17 9rubB1 GLY 35 HA2 -0.08 -0.04 0.38 -0.51 4.01 3.76 9rubB1 GLY 35 HA3 -0.20 0.21 0.95 -0.51 4.01 4.47 9rubB1 TYR 36 H 0.14 0.44 -0.08 -0.55 8.29 8.24 9rubB1 TYR 36 HA -0.01 -0.00 0.57 -0.75 4.56 4.36 9rubB1 TYR 36 HB2 -0.04 0.15 0.06 -0.04 3.06 3.19 9rubB1 TYR 36 HB3 -0.04 0.02 0.01 -0.04 2.98 2.93 9rubB1 TYR 36 HD2 -0.02 0.14 -0.07 -0.04 7.15 7.17 9rubB1 TYR 36 HE2 -0.01 0.00 -0.08 -0.04 6.85 6.73 9rubB1 GLY 37 H 0.12 0.07 0.15 -0.55 8.43 8.22 9rubB1 GLY 37 HA2 0.07 0.10 0.43 -0.51 4.01 4.09 9rubB1 GLY 37 HA3 0.06 -0.06 0.33 -0.51 4.01 3.83 9rubB1 TYR 38 H 0.14 0.10 0.17 -0.55 8.29 8.14 9rubB1 TYR 38 HA -0.02 0.28 0.58 -0.75 4.56 4.64 9rubB1 TYR 38 HB2 -0.02 0.07 0.15 -0.04 3.06 3.23 9rubB1 TYR 38 HB3 -0.02 -0.09 0.13 -0.04 2.98 2.95 9rubB1 TYR 38 HD2 -0.04 -0.02 -0.08 -0.04 7.15 6.97 9rubB1 TYR 38 HE2 -0.08 0.08 0.01 -0.04 6.85 6.81 9rubB1 VAL 39 H 0.13 0.12 0.08 -0.55 8.24 8.02 9rubB1 VAL 39 HA 0.05 0.09 0.26 -0.75 4.13 3.77 9rubB1 VAL 39 HB 0.04 0.07 0.00 -0.04 2.12 2.19 9rubB1 VAL 39 HG13 0.07 0.01 0.05 -0.04 0.97 1.06 9rubB1 VAL 39 HG23 0.04 0.03 0.00 -0.04 0.95 0.98 9rubB1 ALA 40 H 0.02 0.05 -0.25 -0.55 8.40 7.67 9rubB1 ALA 40 HA 0.02 0.13 0.32 -0.75 4.34 4.06 9rubB1 ALA 40 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 9rubB1 THR 41 H -0.07 0.21 -0.59 -0.55 8.28 7.28 9rubB1 THR 41 HA -0.07 -0.01 0.36 -0.75 4.39 3.91 9rubB1 THR 41 HB -0.32 0.13 0.12 -0.04 4.32 4.21 9rubB1 THR 41 HG23 -0.24 -0.03 -0.14 -0.04 1.22 0.76 9rubB1 ALA 42 H -0.17 0.44 -0.29 -0.55 8.40 7.83 9rubB1 ALA 42 HA -0.27 0.08 0.36 -0.75 4.34 3.76 9rubB1 ALA 42 HB3 -0.13 -0.01 -0.01 -0.04 1.41 1.22 9rubB1 ALA 43 H -0.02 0.70 -0.00 -0.55 8.40 8.53 9rubB1 ALA 43 HA 0.01 0.05 0.30 -0.75 4.34 3.94 9rubB1 ALA 43 HB3 0.06 -0.02 -0.09 -0.04 1.41 1.33 9rubB1 HIS 44 H 0.04 0.33 -0.63 -0.55 8.41 7.60 9rubB1 HIS 44 HA -0.12 0.07 0.44 -0.75 4.63 4.26 9rubB1 HIS 44 HB2 -0.08 0.04 0.06 -0.04 3.26 3.24 9rubB1 HIS 44 HB3 -0.10 0.06 0.12 -0.04 3.20 3.24 9rubB1 HIS 44 HD2 -0.14 -0.06 0.01 -0.04 6.97 6.74 9rubB1 HIS 44 HE1 -0.10 -0.07 -0.02 -0.04 7.75 7.52 9rubB1 PHE 45 H 0.03 0.47 -0.10 -0.55 8.34 8.19 9rubB1 PHE 45 HA -0.29 -0.01 0.28 -0.75 4.62 3.85 9rubB1 PHE 45 HB2 -0.28 0.04 0.11 -0.04 3.15 2.97 9rubB1 PHE 45 HB3 -0.24 0.15 0.14 -0.04 3.06 3.07 9rubB1 PHE 45 HD2 -0.26 -0.01 -0.23 -0.04 7.28 6.74 9rubB1 PHE 45 HE2 -0.46 0.04 -0.13 -0.04 7.38 6.79 9rubB1 PHE 45 HZ -0.29 0.01 -0.14 -0.04 7.32 6.86 9rubB1 ALA 46 H -0.00 0.50 -0.28 -0.55 8.40 8.08 9rubB1 ALA 46 HA -0.01 0.04 0.25 -0.75 4.34 3.87 9rubB1 ALA 46 HB3 -0.04 0.00 -0.10 -0.04 1.41 1.23 9rubB1 ALA 47 H -0.29 0.54 -0.24 -0.55 8.40 7.86 9rubB1 ALA 47 HA -0.83 -0.17 0.56 -0.75 4.34 3.14 9rubB1 ALA 47 HB3 -0.49 0.06 0.29 -0.04 1.41 1.23 9rubB1 GLU 48 H -0.15 0.59 -0.04 -0.55 8.60 8.46 9rubB1 GLU 48 HA -0.10 -0.03 0.24 -0.75 4.29 3.65 9rubB1 GLU 48 HB2 -0.29 -0.06 -0.04 -0.04 2.09 1.66 9rubB1 GLU 48 HB3 -0.34 0.08 -0.15 -0.04 1.99 1.54 9rubB1 GLU 48 HG2 -0.21 0.07 -0.00 -0.04 2.34 2.16 9rubB1 GLU 48 HG3 -0.16 0.00 0.05 -0.04 2.34 2.20 9rubB1 SER 49 H -0.13 0.27 -0.70 -0.55 8.46 7.36 9rubB1 SER 49 HA -0.07 0.11 0.66 -0.75 4.49 4.44 9rubB1 SER 49 HB2 0.14 -0.01 0.01 -0.04 3.95 4.05 9rubB1 SER 49 HB3 0.13 0.01 -0.03 -0.04 3.93 4.00 9rubB1 SER 50 H -0.07 0.19 -0.12 -0.55 8.46 7.92 9rubB1 SER 50 HA 0.05 0.28 1.19 -0.75 4.49 5.26 9rubB1 SER 50 HB2 0.18 -0.06 0.21 -0.04 3.95 4.24 9rubB1 SER 50 HB3 0.11 -0.05 0.11 -0.04 3.93 4.06 9rubB1 THR 51 H 0.08 0.07 0.23 -0.55 8.28 8.11 9rubB1 THR 51 HA 0.04 0.18 0.82 -0.75 4.39 4.67 9rubB1 THR 51 HB 0.13 -0.05 -0.10 -0.04 4.32 4.26 9rubB1 THR 51 HG23 0.08 0.05 -0.09 -0.04 1.22 1.22 9rubB1 GLY 52 H -0.03 0.34 0.10 -0.55 8.43 8.30 9rubB1 GLY 52 HA2 -0.03 0.06 0.16 -0.51 4.01 3.69 9rubB1 GLY 52 HA3 -0.00 -0.02 0.46 -0.51 4.01 3.93 9rubB1 THR 53 H 0.01 0.14 0.16 -0.55 8.28 8.04 9rubB1 THR 53 HA 0.01 -0.04 0.31 -0.75 4.39 3.91 9rubB1 THR 53 HB 0.04 0.02 -0.31 -0.04 4.32 4.03 9rubB1 THR 53 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 9rubB1 ASN 54 H -0.00 0.02 0.02 -0.55 8.53 8.02 9rubB1 ASN 54 HA -0.02 0.03 0.27 -0.75 4.76 4.28 9rubB1 ASN 54 HB2 -0.01 -0.02 0.15 -0.04 2.88 2.96 9rubB1 ASN 54 HB3 -0.01 -0.09 0.14 -0.04 2.79 2.79 9rubB1 ASN 54 HD21 -0.02 -0.00 -0.01 -0.04 7.03 6.96 9rubB1 ASN 54 HD22 -0.03 0.04 -0.04 -0.04 7.74 7.67 9rubB1 VAL 55 H -0.01 0.10 0.04 -0.55 8.24 7.82 9rubB1 VAL 55 HA -0.02 0.20 0.81 -0.75 4.13 4.37 9rubB1 VAL 55 HB -0.02 0.06 0.03 -0.04 2.12 2.15 9rubB1 VAL 55 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.89 9rubB1 VAL 55 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.87 9rubB1 GLU 56 H -0.01 0.14 0.11 -0.55 8.60 8.29 9rubB1 GLU 56 HA -0.00 0.02 0.46 -0.75 4.29 4.01 9rubB1 GLU 56 HB2 -0.00 0.32 -0.57 -0.04 2.09 1.80 9rubB1 GLU 56 HB3 -0.00 -0.23 0.26 -0.04 1.99 1.98 9rubB1 GLU 56 HG2 -0.01 -0.03 -0.09 -0.04 2.34 2.17 9rubB1 GLU 56 HG3 -0.00 0.02 -0.07 -0.04 2.34 2.24 9rubB1 VAL 57 H 0.00 0.21 0.20 -0.55 8.24 8.10 9rubB1 VAL 57 HA 0.00 0.18 0.81 -0.75 4.13 4.37 9rubB1 VAL 57 HB -0.00 0.04 -0.12 -0.04 2.12 2.00 9rubB1 VAL 57 HG13 -0.00 -0.01 0.00 -0.04 0.97 0.92 9rubB1 VAL 57 HG23 -0.00 0.02 0.03 -0.04 0.95 0.95 9rubB1 CYS 58 H -0.00 0.15 0.13 -0.55 8.50 8.23 9rubB1 CYS 58 HA 0.00 -0.00 0.30 -0.75 4.58 4.12 9rubB1 CYS 58 HB2 -0.00 -0.02 0.08 -0.04 2.97 2.98 9rubB1 CYS 58 HB3 -0.00 -0.07 0.15 -0.04 2.97 3.00 9rubB1 THR 59 H 0.00 -0.01 -0.37 -0.55 8.28 7.36 9rubB1 THR 59 HA 0.00 0.01 0.24 -0.75 4.39 3.89 9rubB1 THR 59 HB 0.01 0.06 0.10 -0.04 4.32 4.44 9rubB1 THR 59 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 9rubB1 THR 60 H 0.01 0.09 0.16 -0.55 8.28 7.99 9rubB1 THR 60 HA 0.01 0.04 0.44 -0.75 4.39 4.12 9rubB1 THR 60 HB 0.01 -0.04 0.13 -0.04 4.32 4.38 9rubB1 THR 60 HG23 0.02 0.00 0.05 -0.04 1.22 1.25 9rubB1 ASP 61 H 0.02 -0.04 -0.15 -0.55 8.40 7.67 9rubB1 ASP 61 HA 0.01 -0.18 0.30 -0.75 4.63 4.01 9rubB1 ASP 61 HB2 0.00 0.27 -0.81 -0.04 2.71 2.13 9rubB1 ASP 61 HB3 0.00 0.05 -0.01 -0.04 2.70 2.71 9rubB1 ASP 62 H -0.00 0.01 0.10 -0.55 8.40 7.97 9rubB1 ASP 62 HA -0.03 -0.05 0.37 -0.75 4.63 4.17 9rubB1 ASP 62 HB2 0.01 0.01 -0.23 -0.04 2.71 2.46 9rubB1 ASP 62 HB3 0.06 0.17 0.38 -0.04 2.70 3.27 9rubB1 PHE 63 H -0.06 0.06 0.03 -0.55 8.34 7.82 9rubB1 PHE 63 HA -0.01 0.05 0.23 -0.75 4.62 4.14 9rubB1 PHE 63 HB2 -0.01 0.50 0.48 -0.04 3.15 4.08 9rubB1 PHE 63 HB3 -0.01 -0.00 0.04 -0.04 3.06 3.04 9rubB1 PHE 63 HD2 -0.01 -0.02 -0.03 -0.04 7.28 7.18 9rubB1 PHE 63 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 9rubB1 PHE 63 HZ -0.00 0.02 -0.02 -0.04 7.32 7.28 9rubB1 THR 64 H 0.08 0.14 -0.24 -0.55 8.28 7.72 9rubB1 THR 64 HA 0.08 0.18 0.28 -0.75 4.39 4.17 9rubB1 THR 64 HB 0.02 0.06 -0.21 -0.04 4.32 4.15 9rubB1 THR 64 HG23 0.04 0.04 -0.05 -0.04 1.22 1.21 9rubB1 ARG 65 H -0.01 -0.07 -0.26 -0.55 8.46 7.58 9rubB1 ARG 65 HA -0.09 0.17 0.43 -0.75 4.34 4.09 9rubB1 ARG 65 HB2 -0.09 0.05 0.14 -0.04 1.90 1.96 9rubB1 ARG 65 HB3 -0.08 0.08 0.09 -0.04 1.80 1.86 9rubB1 ARG 65 HG2 -0.04 0.11 0.05 -0.04 1.67 1.74 9rubB1 ARG 65 HG3 -0.02 0.02 0.01 -0.04 1.67 1.64 9rubB1 ARG 65 HD2 -0.03 -0.23 0.16 -0.04 3.22 3.08 9rubB1 ARG 65 HD3 -0.01 -0.19 0.07 -0.04 3.22 3.04 9rubB1 GLY 66 H 0.02 0.16 -0.79 -0.55 8.43 7.28 9rubB1 GLY 66 HA2 -0.06 0.17 0.72 -0.51 4.01 4.33 9rubB1 GLY 66 HA3 -0.06 0.02 0.23 -0.51 4.01 3.69 9rubB1 VAL 67 H 0.11 0.23 0.06 -0.55 8.24 8.09 9rubB1 VAL 67 HA 0.06 0.09 0.51 -0.75 4.13 4.04 9rubB1 VAL 67 HB 0.03 -0.03 0.11 -0.04 2.12 2.19 9rubB1 VAL 67 HG13 0.13 0.01 -0.02 -0.04 0.97 1.06 9rubB1 VAL 67 HG23 0.06 0.02 0.00 -0.04 0.95 0.98 9rubB1 ASP 68 H 0.02 0.14 -0.69 -0.55 8.40 7.32 9rubB1 ASP 68 HA 0.10 0.06 0.46 -0.75 4.63 4.50 9rubB1 ASP 68 HB2 -0.09 -0.03 -0.14 -0.04 2.71 2.40 9rubB1 ASP 68 HB3 -0.14 0.09 -0.35 -0.04 2.70 2.26 9rubB1 ALA 69 H 0.19 0.08 0.14 -0.55 8.40 8.26 9rubB1 ALA 69 HA 0.05 0.21 0.44 -0.75 4.34 4.28 9rubB1 ALA 69 HB3 -0.12 0.02 -0.06 -0.04 1.41 1.21 9rubB1 LEU 70 H 0.08 0.42 0.20 -0.55 8.37 8.52 9rubB1 LEU 70 HA 0.10 0.14 0.54 -0.75 4.35 4.38 9rubB1 LEU 70 HB2 0.10 -0.01 0.07 -0.04 1.64 1.77 9rubB1 LEU 70 HB3 0.07 -0.02 -0.22 -0.04 1.64 1.44 9rubB1 LEU 70 HG 0.07 0.03 -0.59 -0.04 1.64 1.11 9rubB1 LEU 70 HD13 0.14 -0.00 0.00 -0.04 0.93 1.03 9rubB1 LEU 70 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 9rubB1 VAL 71 H 0.05 0.61 0.19 -0.55 8.24 8.53 9rubB1 VAL 71 HA -0.09 0.18 0.74 -0.75 4.13 4.21 9rubB1 VAL 71 HB 0.00 0.04 0.17 -0.04 2.12 2.28 9rubB1 VAL 71 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.71 9rubB1 VAL 71 HG23 -0.07 -0.00 -0.17 -0.04 0.95 0.67 9rubB1 TYR 72 H -0.31 0.42 0.28 -0.55 8.29 8.14 9rubB1 TYR 72 HA 0.00 0.26 0.74 -0.75 4.56 4.81 9rubB1 TYR 72 HB2 -0.01 0.05 0.10 -0.04 3.06 3.16 9rubB1 TYR 72 HB3 -0.02 0.01 -0.06 -0.04 2.98 2.88 9rubB1 TYR 72 HD2 0.02 0.01 -0.21 -0.04 7.15 6.92 9rubB1 TYR 72 HE2 0.09 -0.02 -0.19 -0.04 6.85 6.70 9rubB1 GLU 73 H -0.18 0.19 0.16 -0.55 8.60 8.22 9rubB1 GLU 73 HA 0.02 0.08 0.57 -0.75 4.29 4.22 9rubB1 GLU 73 HB2 0.23 0.06 -0.41 -0.04 2.09 1.92 9rubB1 GLU 73 HB3 -0.10 -0.02 -0.03 -0.04 1.99 1.80 9rubB1 GLU 73 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 9rubB1 GLU 73 HG3 0.09 0.07 0.13 -0.04 2.34 2.58 9rubB1 VAL 74 H -0.02 0.27 0.25 -0.55 8.24 8.20 9rubB1 VAL 74 HA -0.05 0.79 1.05 -0.75 4.13 5.17 9rubB1 VAL 74 HB -0.01 -0.02 -0.04 -0.04 2.12 2.01 9rubB1 VAL 74 HG13 0.11 -0.02 -0.15 -0.04 0.97 0.86 9rubB1 VAL 74 HG23 0.07 -0.05 -0.17 -0.04 0.95 0.76 9rubB1 ASP 75 H -0.17 0.46 0.27 -0.55 8.40 8.40 9rubB1 ASP 75 HA -0.13 0.17 0.83 -0.75 4.63 4.75 9rubB1 ASP 75 HB2 -0.09 0.16 0.02 -0.04 2.71 2.76 9rubB1 ASP 75 HB3 -0.13 -0.20 0.14 -0.04 2.70 2.47 9rubB1 GLU 76 H -0.23 0.20 0.19 -0.55 8.60 8.22 9rubB1 GLU 76 HA -1.04 0.20 0.72 -0.75 4.29 3.42 9rubB1 GLU 76 HB2 -0.21 -0.03 0.13 -0.04 2.09 1.95 9rubB1 GLU 76 HB3 -0.14 0.05 0.04 -0.04 1.99 1.89 9rubB1 GLU 76 HG2 -0.12 0.09 0.09 -0.04 2.34 2.36 9rubB1 GLU 76 HG3 -0.16 -0.03 0.12 -0.04 2.34 2.23 9rubB1 ALA 77 H -0.14 0.00 0.10 -0.55 8.40 7.81 9rubB1 ALA 77 HA -0.06 0.19 0.50 -0.75 4.34 4.21 9rubB1 ALA 77 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 9rubB1 ARG 78 H -0.11 -0.13 -0.23 -0.55 8.46 7.43 9rubB1 ARG 78 HA -0.03 0.30 0.92 -0.75 4.34 4.77 9rubB1 ARG 78 HB2 -0.04 -0.02 -0.09 -0.04 1.90 1.71 9rubB1 ARG 78 HB3 -0.02 0.08 0.08 -0.04 1.80 1.90 9rubB1 ARG 78 HG2 -0.01 0.06 -0.05 -0.04 1.67 1.63 9rubB1 ARG 78 HG3 -0.03 -0.13 -0.20 -0.04 1.67 1.27 9rubB1 ARG 78 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.13 9rubB1 ARG 78 HD3 -0.03 -0.06 -0.04 -0.04 3.22 3.05 9rubB1 GLU 79 H -0.15 -0.32 -0.36 -0.55 8.60 7.23 9rubB1 GLU 79 HA -0.28 0.11 0.37 -0.75 4.29 3.74 9rubB1 GLU 79 HB2 0.07 0.07 0.20 -0.04 2.09 2.39 9rubB1 GLU 79 HB3 0.16 0.16 0.12 -0.04 1.99 2.39 9rubB1 GLU 79 HG2 0.14 0.03 0.03 -0.04 2.34 2.49 9rubB1 GLU 79 HG3 -0.01 0.06 -0.12 -0.04 2.34 2.23 9rubB1 LEU 80 H -0.20 0.47 0.33 -0.55 8.37 8.43 9rubB1 LEU 80 HA -0.06 0.43 1.11 -0.75 4.35 5.08 9rubB1 LEU 80 HB2 -0.10 -0.19 0.13 -0.04 1.64 1.44 9rubB1 LEU 80 HB3 -0.10 -0.04 0.05 -0.04 1.64 1.50 9rubB1 LEU 80 HG -0.10 0.14 -0.25 -0.04 1.64 1.39 9rubB1 LEU 80 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 9rubB1 LEU 80 HD23 -0.30 0.04 -0.21 -0.04 0.89 0.38 9rubB1 THR 81 H -0.01 0.62 0.30 -0.55 8.28 8.65 9rubB1 THR 81 HA -0.03 0.19 0.95 -0.75 4.39 4.74 9rubB1 THR 81 HB -0.16 0.00 0.02 -0.04 4.32 4.14 9rubB1 THR 81 HG23 -0.21 -0.01 -0.22 -0.04 1.22 0.73 9rubB1 LYS 82 H -0.21 0.59 0.42 -0.55 8.42 8.66 9rubB1 LYS 82 HA -0.03 0.39 1.15 -0.75 4.32 5.08 9rubB1 LYS 82 HB2 -0.84 -0.13 0.11 -0.04 1.87 0.97 9rubB1 LYS 82 HB3 -0.21 0.08 0.08 -0.04 1.79 1.70 9rubB1 LYS 82 HG2 -0.19 0.05 -0.08 -0.04 1.46 1.20 9rubB1 LYS 82 HG3 -0.18 -0.04 -0.24 -0.04 1.46 0.96 9rubB1 LYS 82 HD2 0.11 -0.06 -0.09 -0.04 1.69 1.60 9rubB1 LYS 82 HD3 0.32 0.01 -0.10 -0.04 1.68 1.88 9rubB1 LYS 82 HE2 -0.05 0.05 -0.10 -0.04 2.99 2.85 9rubB1 LYS 82 HE3 -0.27 0.01 -0.12 -0.04 2.99 2.57 9rubB1 ILE 83 H 0.13 0.43 0.26 -0.55 8.25 8.52 9rubB1 ILE 83 HA -0.12 0.16 0.98 -0.75 4.18 4.45 9rubB1 ILE 83 HB 0.09 0.01 -0.05 -0.04 1.89 1.90 9rubB1 ILE 83 HG12 -0.10 -0.02 -0.28 -0.04 1.49 1.06 9rubB1 ILE 83 HG13 -0.03 -0.08 -0.46 -0.04 1.21 0.59 9rubB1 ILE 83 HG23 -0.47 0.02 -0.41 -0.04 0.93 0.03 9rubB1 ILE 83 HD13 0.01 0.02 -0.24 -0.04 0.88 0.63 9rubB1 ALA 84 H 0.08 0.64 0.24 -0.55 8.40 8.82 9rubB1 ALA 84 HA 0.38 0.13 0.56 -0.75 4.34 4.65 9rubB1 ALA 84 HB3 0.27 0.00 0.06 -0.04 1.41 1.70 9rubB1 TYR 85 H 0.62 0.69 0.26 -0.55 8.29 9.32 9rubB1 TYR 85 HA 0.18 0.11 0.66 -0.75 4.56 4.76 9rubB1 TYR 85 HB2 0.32 -0.01 0.23 -0.04 3.06 3.56 9rubB1 TYR 85 HB3 0.03 0.09 -0.04 -0.04 2.98 3.02 9rubB1 TYR 85 HD2 0.14 0.16 -0.00 -0.04 7.15 7.41 9rubB1 TYR 85 HE2 0.19 0.02 -0.13 -0.04 6.85 6.89 9rubB1 PRO 86 HA -0.35 0.05 0.29 -0.51 4.44 3.92 9rubB1 PRO 86 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.23 9rubB1 PRO 86 HB3 -0.08 -0.02 0.06 -0.04 2.02 1.94 9rubB1 PRO 86 HG2 0.05 0.08 -0.33 -0.04 2.03 1.79 9rubB1 PRO 86 HG3 -0.08 0.01 -0.01 -0.04 2.03 1.91 9rubB1 PRO 86 HD2 0.10 0.07 -0.12 -0.04 3.68 3.70 9rubB1 PRO 86 HD3 0.21 0.45 0.37 -0.04 3.65 4.65 9rubB1 VAL 87 H -0.06 0.31 0.35 -0.55 8.24 8.29 9rubB1 VAL 87 HA 0.17 0.08 0.50 -0.75 4.13 4.13 9rubB1 VAL 87 HB 0.02 0.01 0.24 -0.04 2.12 2.35 9rubB1 VAL 87 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 9rubB1 VAL 87 HG23 0.08 -0.00 -0.23 -0.04 0.95 0.76 9rubB1 ALA 88 H -0.02 0.02 -0.06 -0.55 8.40 7.80 9rubB1 ALA 88 HA -0.01 0.09 0.25 -0.75 4.34 3.92 9rubB1 ALA 88 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 9rubB1 LEU 89 H -0.08 0.25 -0.47 -0.55 8.37 7.52 9rubB1 LEU 89 HA -0.10 0.02 0.34 -0.75 4.35 3.84 9rubB1 LEU 89 HB2 -0.32 0.27 -0.09 -0.04 1.64 1.47 9rubB1 LEU 89 HB3 -0.54 0.02 -0.16 -0.04 1.64 0.92 9rubB1 LEU 89 HG -0.10 -0.01 0.07 -0.04 1.64 1.56 9rubB1 LEU 89 HD13 -0.01 0.08 -0.02 -0.04 0.93 0.94 9rubB1 LEU 89 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 9rubB1 PHE 90 H 0.00 0.30 -0.45 -0.55 8.34 7.65 9rubB1 PHE 90 HA -0.05 0.14 0.78 -0.75 4.62 4.74 9rubB1 PHE 90 HB2 -0.31 0.23 0.09 -0.04 3.15 3.12 9rubB1 PHE 90 HB3 -0.20 -0.03 0.00 -0.04 3.06 2.80 9rubB1 PHE 90 HD2 -0.15 0.02 0.02 -0.04 7.28 7.13 9rubB1 PHE 90 HE2 0.01 0.00 0.03 -0.04 7.38 7.38 9rubB1 PHE 90 HZ -0.11 -0.03 0.02 -0.04 7.32 7.16 9rubB1 ASP 91 H 0.03 0.11 -0.07 -0.55 8.40 7.93 9rubB1 ASP 91 HA 0.02 -0.06 0.38 -0.75 4.63 4.21 9rubB1 ASP 91 HB2 0.02 0.03 -0.16 -0.04 2.71 2.56 9rubB1 ASP 91 HB3 0.06 0.03 0.23 -0.04 2.70 2.98 9rubB1 ARG 92 H 0.02 0.17 0.12 -0.55 8.46 8.21 9rubB1 ARG 92 HA -0.01 0.28 0.56 -0.75 4.34 4.41 9rubB1 ARG 92 HB2 0.00 -0.08 -0.07 -0.04 1.90 1.72 9rubB1 ARG 92 HB3 -0.01 0.28 -0.23 -0.04 1.80 1.79 9rubB1 ARG 92 HG2 0.03 0.13 -0.16 -0.04 1.67 1.62 9rubB1 ARG 92 HG3 0.04 -0.18 -0.60 -0.04 1.67 0.89 9rubB1 ARG 92 HD2 0.01 -0.10 -0.03 -0.04 3.22 3.06 9rubB1 ARG 92 HD3 0.01 0.07 -0.03 -0.04 3.22 3.24 9rubB1 ASN 93 H -0.03 0.57 0.02 -0.55 8.53 8.54 9rubB1 ASN 93 HA -0.01 0.02 0.44 -0.75 4.76 4.46 9rubB1 ASN 93 HB2 -0.03 -0.06 0.11 -0.04 2.88 2.86 9rubB1 ASN 93 HB3 -0.02 -0.24 0.13 -0.04 2.79 2.63 9rubB1 ASN 93 HD21 -0.03 0.06 0.05 -0.04 7.03 7.08 9rubB1 ASN 93 HD22 -0.03 -0.08 0.06 -0.04 7.74 7.65 9rubB1 ILE 94 H -0.01 0.14 0.21 -0.55 8.25 8.05 9rubB1 ILE 94 HA -0.01 0.20 0.59 -0.75 4.18 4.21 9rubB1 ILE 94 HB -0.01 0.04 0.11 -0.04 1.89 2.00 9rubB1 ILE 94 HG12 -0.01 -0.05 0.07 -0.04 1.49 1.46 9rubB1 ILE 94 HG13 -0.01 0.07 -0.31 -0.04 1.21 0.92 9rubB1 ILE 94 HG23 -0.01 0.01 0.03 -0.04 0.93 0.92 9rubB1 ILE 94 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82 9rubB1 THR 95 H -0.01 -0.15 -0.01 -0.55 8.28 7.56 9rubB1 THR 95 HA -0.01 0.13 0.61 -0.75 4.39 4.37 9rubB1 THR 95 HB -0.01 -0.13 0.19 -0.04 4.32 4.33 9rubB1 THR 95 HG23 -0.01 -0.03 0.04 -0.04 1.22 1.18 9rubB1 ASP 96 H -0.01 -0.07 -0.04 -0.55 8.40 7.73 9rubB1 ASP 96 HA -0.01 0.32 0.94 -0.75 4.63 5.13 9rubB1 ASP 96 HB2 -0.01 0.09 0.18 -0.04 2.71 2.93 9rubB1 ASP 96 HB3 -0.01 0.01 -0.13 -0.04 2.70 2.53 9rubB1 GLY 97 H -0.01 0.15 -0.24 -0.55 8.43 7.78 9rubB1 GLY 97 HA2 -0.01 0.25 0.28 -0.51 4.01 4.02 9rubB1 GLY 97 HA3 -0.01 0.06 0.27 -0.51 4.01 3.82 9rubB1 LYS 98 H -0.04 -0.06 -0.34 -0.55 8.42 7.43 9rubB1 LYS 98 HA -0.08 0.15 0.66 -0.75 4.32 4.30 9rubB1 LYS 98 HB2 -0.07 -0.18 0.10 -0.04 1.87 1.67 9rubB1 LYS 98 HB3 -0.12 0.30 0.14 -0.04 1.79 2.07 9rubB1 LYS 98 HG2 -0.04 -0.03 -0.01 -0.04 1.46 1.35 9rubB1 LYS 98 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.39 9rubB1 LYS 98 HD2 -0.03 -0.08 -0.01 -0.04 1.69 1.54 9rubB1 LYS 98 HD3 -0.06 0.31 -0.04 -0.04 1.68 1.85 9rubB1 LYS 98 HE2 -0.02 -0.03 0.04 -0.04 2.99 2.93 9rubB1 LYS 98 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.89 9rubB1 ALA 99 H -0.30 0.16 0.09 -0.55 8.40 7.79 9rubB1 ALA 99 HA -0.13 0.17 0.44 -0.75 4.34 4.07 9rubB1 ALA 99 HB3 -0.80 -0.00 -0.01 -0.04 1.41 0.56 9rubB1 MET 100 H -0.09 0.36 0.16 -0.55 8.47 8.35 9rubB1 MET 100 HA -0.01 0.11 0.68 -0.75 4.52 4.55 9rubB1 MET 100 HB2 0.04 -0.16 0.10 -0.04 2.15 2.09 9rubB1 MET 100 HB3 -0.01 0.18 -0.05 -0.04 2.03 2.11 9rubB1 MET 100 HG2 0.05 0.36 0.00 -0.04 2.63 3.00 9rubB1 MET 100 HG3 0.09 -0.41 0.05 -0.04 2.56 2.25 9rubB1 MET 100 HE3 0.01 0.00 -0.22 -0.04 2.10 1.85 9rubB1 ILE 101 H 0.22 0.25 0.13 -0.55 8.25 8.30 9rubB1 ILE 101 HA 0.38 0.12 0.44 -0.75 4.18 4.36 9rubB1 ILE 101 HB 0.20 0.09 0.12 -0.04 1.89 2.26 9rubB1 ILE 101 HG12 0.03 0.05 -0.03 -0.04 1.49 1.50 9rubB1 ILE 101 HG13 0.15 -0.05 -0.02 -0.04 1.21 1.25 9rubB1 ILE 101 HG23 0.11 -0.01 -0.10 -0.04 0.93 0.88 9rubB1 ILE 101 HD13 -0.17 0.01 0.02 -0.04 0.88 0.71 9rubB1 ALA 102 H 0.11 0.08 -0.15 -0.55 8.40 7.89 9rubB1 ALA 102 HA 0.07 0.03 0.34 -0.75 4.34 4.03 9rubB1 ALA 102 HB3 0.05 0.02 0.05 -0.04 1.41 1.48 9rubB1 SER 103 H 0.12 0.15 -0.21 -0.55 8.46 7.97 9rubB1 SER 103 HA 0.07 -0.01 0.32 -0.75 4.49 4.11 9rubB1 SER 103 HB2 0.11 -0.10 0.13 -0.04 3.95 4.05 9rubB1 SER 103 HB3 0.24 0.16 0.20 -0.04 3.93 4.50 9rubB1 PHE 104 H 0.38 0.27 -0.06 -0.55 8.34 8.37 9rubB1 PHE 104 HA 0.50 0.05 0.43 -0.75 4.62 4.85 9rubB1 PHE 104 HB2 0.09 0.03 0.11 -0.04 3.15 3.33 9rubB1 PHE 104 HB3 0.09 -0.00 0.17 -0.04 3.06 3.28 9rubB1 PHE 104 HD2 -0.15 0.02 -0.05 -0.04 7.28 7.06 9rubB1 PHE 104 HE2 -0.34 -0.01 -0.10 -0.04 7.38 6.89 9rubB1 PHE 104 HZ -0.71 -0.06 -0.11 -0.04 7.32 6.40 9rubB1 LEU 105 H 0.11 0.66 -0.14 -0.55 8.37 8.45 9rubB1 LEU 105 HA -0.25 -0.04 0.38 -0.75 4.35 3.69 9rubB1 LEU 105 HB2 0.05 0.20 0.14 -0.04 1.64 1.99 9rubB1 LEU 105 HB3 0.01 -0.02 -0.08 -0.04 1.64 1.51 9rubB1 LEU 105 HG 0.11 0.01 -0.05 -0.04 1.64 1.67 9rubB1 LEU 105 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.88 9rubB1 LEU 105 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.78 9rubB1 THR 106 H -0.00 0.63 0.05 -0.55 8.28 8.41 9rubB1 THR 106 HA -0.04 -0.06 0.28 -0.75 4.39 3.82 9rubB1 THR 106 HB -0.01 0.17 0.10 -0.04 4.32 4.54 9rubB1 THR 106 HG23 -0.04 -0.01 -0.22 -0.04 1.22 0.91 9rubB1 LEU 107 H -0.09 0.51 -0.25 -0.55 8.37 7.99 9rubB1 LEU 107 HA -0.11 0.09 0.61 -0.75 4.35 4.19 9rubB1 LEU 107 HB2 -0.16 0.18 0.17 -0.04 1.64 1.79 9rubB1 LEU 107 HB3 -0.32 -0.05 0.12 -0.04 1.64 1.34 9rubB1 LEU 107 HG -0.21 0.10 0.09 -0.04 1.64 1.57 9rubB1 LEU 107 HD13 -0.11 -0.03 0.02 -0.04 0.93 0.77 9rubB1 LEU 107 HD23 -0.61 -0.01 -0.03 -0.04 0.89 0.20 9rubB1 THR 108 H -0.34 0.42 0.09 -0.55 8.28 7.90 9rubB1 THR 108 HA -0.00 0.02 0.38 -0.75 4.39 4.04 9rubB1 THR 108 HB -0.18 -0.11 0.05 -0.04 4.32 4.04 9rubB1 THR 108 HG23 -0.73 -0.01 -0.00 -0.04 1.22 0.44 9rubB1 MET 109 H -0.11 0.72 -0.33 -0.55 8.47 8.20 9rubB1 MET 109 HA 0.04 -0.02 0.31 -0.75 4.52 4.10 9rubB1 MET 109 HB2 0.14 -0.08 0.15 -0.04 2.15 2.32 9rubB1 MET 109 HB3 0.21 0.18 0.15 -0.04 2.03 2.53 9rubB1 MET 109 HG2 -0.06 -0.01 -0.19 -0.04 2.63 2.34 9rubB1 MET 109 HG3 0.13 -0.06 0.02 -0.04 2.56 2.61 9rubB1 MET 109 HE3 -0.03 -0.03 -0.13 -0.04 2.10 1.88 9rubB1 GLY 110 H -0.08 0.26 -0.16 -0.55 8.43 7.91 9rubB1 GLY 110 HA2 -0.04 0.10 0.70 -0.51 4.01 4.26 9rubB1 GLY 110 HA3 -0.07 0.28 0.46 -0.51 4.01 4.17 9rubB1 ASN 111 H -0.09 0.34 0.14 -0.55 8.53 8.37 9rubB1 ASN 111 HA -0.08 0.08 0.41 -0.75 4.76 4.42 9rubB1 ASN 111 HB2 -0.10 0.09 0.16 -0.04 2.88 2.99 9rubB1 ASN 111 HB3 -0.12 0.03 0.21 -0.04 2.79 2.87 9rubB1 ASN 111 HD21 -0.04 -0.03 0.03 -0.04 7.03 6.94 9rubB1 ASN 111 HD22 -0.06 0.03 0.07 -0.04 7.74 7.74 9rubB1 ASN 112 H -0.16 0.19 -1.16 -0.55 8.53 6.85 9rubB1 ASN 112 HA -0.59 0.07 0.35 -0.75 4.76 3.84 9rubB1 ASN 112 HB2 -0.36 0.13 -0.20 -0.04 2.88 2.41 9rubB1 ASN 112 HB3 -0.17 -0.10 -0.25 -0.04 2.79 2.23 9rubB1 ASN 112 HD21 -0.27 -0.01 -0.13 -0.04 7.03 6.58 9rubB1 ASN 112 HD22 -0.61 0.06 -0.15 -0.04 7.74 7.00 9rubB1 GLN 113 H -0.09 0.36 -0.03 -0.55 8.47 8.17 9rubB1 GLN 113 HA 0.04 0.09 0.53 -0.75 4.36 4.26 9rubB1 GLN 113 HB2 0.00 0.21 0.07 -0.04 2.15 2.38 9rubB1 GLN 113 HB3 0.01 -0.03 0.04 -0.04 2.02 1.99 9rubB1 GLN 113 HG2 0.06 0.02 0.06 -0.04 2.40 2.50 9rubB1 GLN 113 HG3 0.06 -0.07 0.11 -0.04 2.39 2.44 9rubB1 GLN 113 HE21 0.30 0.07 0.04 -0.04 6.97 7.34 9rubB1 GLN 113 HE22 0.16 0.00 0.07 -0.04 7.69 7.89 9rubB1 GLY 114 H -0.09 0.13 -0.79 -0.55 8.43 7.14 9rubB1 GLY 114 HA2 -0.03 0.09 0.47 -0.51 4.01 4.03 9rubB1 GLY 114 HA3 -0.04 -0.01 0.25 -0.51 4.01 3.70 9rubB1 MET 115 H -0.07 0.25 -0.11 -0.55 8.47 8.00 9rubB1 MET 115 HA -0.10 -0.06 0.50 -0.75 4.52 4.11 9rubB1 MET 115 HB2 -0.16 0.42 0.12 -0.04 2.15 2.49 9rubB1 MET 115 HB3 -0.20 -0.19 -0.60 -0.04 2.03 0.99 9rubB1 MET 115 HG2 -0.32 -0.09 -0.07 -0.04 2.63 2.11 9rubB1 MET 115 HG3 -0.35 0.17 0.11 -0.04 2.56 2.45 9rubB1 MET 115 HE3 -0.77 -0.01 -0.18 -0.04 2.10 1.10 9rubB1 GLY 116 H -0.06 0.15 0.09 -0.55 8.43 8.06 9rubB1 GLY 116 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 9rubB1 GLY 116 HA3 -0.03 -0.04 0.42 -0.51 4.01 3.85 9rubB1 ASP 117 H -0.18 0.13 0.20 -0.55 8.40 8.00 9rubB1 ASP 117 HA -0.39 0.15 0.63 -0.75 4.63 4.26 9rubB1 ASP 117 HB2 -1.60 -0.02 0.17 -0.04 2.71 1.22 9rubB1 ASP 117 HB3 -1.19 -0.00 0.03 -0.04 2.70 1.50 9rubB1 VAL 118 H -0.16 0.47 -0.24 -0.55 8.24 7.76 9rubB1 VAL 118 HA -0.13 0.03 0.76 -0.75 4.13 4.04 9rubB1 VAL 118 HB 0.04 0.06 -0.12 -0.04 2.12 2.05 9rubB1 VAL 118 HG13 0.05 -0.03 -0.11 -0.04 0.97 0.84 9rubB1 VAL 118 HG23 -0.00 0.15 -0.01 -0.04 0.95 1.04 9rubB1 GLU 119 H -0.14 0.42 0.13 -0.55 8.60 8.46 9rubB1 GLU 119 HA -0.03 0.03 0.67 -0.75 4.29 4.21 9rubB1 GLU 119 HB2 -0.09 -0.14 -0.08 -0.04 2.09 1.73 9rubB1 GLU 119 HB3 -0.25 0.29 0.15 -0.04 1.99 2.14 9rubB1 GLU 119 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 9rubB1 GLU 119 HG3 -0.03 -0.11 -0.01 -0.04 2.34 2.15 9rubB1 TYR 120 H 0.08 0.13 -0.07 -0.55 8.29 7.88 9rubB1 TYR 120 HA 0.05 -0.05 0.32 -0.75 4.56 4.12 9rubB1 TYR 120 HB2 0.05 0.03 -0.18 -0.04 3.06 2.92 9rubB1 TYR 120 HB3 0.03 -0.11 -0.15 -0.04 2.98 2.72 9rubB1 TYR 120 HD2 0.04 -0.02 -0.19 -0.04 7.15 6.94 9rubB1 TYR 120 HE2 0.04 -0.05 -0.06 -0.04 6.85 6.73 9rubB1 ALA 121 H 0.25 0.18 0.09 -0.55 8.40 8.37 9rubB1 ALA 121 HA 0.23 0.33 0.79 -0.75 4.34 4.94 9rubB1 ALA 121 HB3 0.18 0.00 -0.07 -0.04 1.41 1.48 9rubB1 LYS 122 H 0.29 0.56 0.27 -0.55 8.42 8.99 9rubB1 LYS 122 HA 0.22 0.12 0.58 -0.75 4.32 4.49 9rubB1 LYS 122 HB2 0.18 0.40 -0.09 -0.04 1.87 2.32 9rubB1 LYS 122 HB3 0.36 -0.12 0.14 -0.04 1.79 2.13 9rubB1 LYS 122 HG2 0.15 0.04 -0.22 -0.04 1.46 1.39 9rubB1 LYS 122 HG3 0.10 -0.12 -0.28 -0.04 1.46 1.12 9rubB1 LYS 122 HD2 0.03 -0.21 -0.59 -0.04 1.69 0.89 9rubB1 LYS 122 HD3 0.06 -0.02 -0.80 -0.04 1.68 0.88 9rubB1 LYS 122 HE2 0.01 0.24 -0.20 -0.04 2.99 2.99 9rubB1 LYS 122 HE3 -0.02 -0.22 -0.27 -0.04 2.99 2.44 9rubB1 MET 123 H 0.26 0.91 0.37 -0.55 8.47 9.46 9rubB1 MET 123 HA -0.18 0.04 0.56 -0.75 4.52 4.18 9rubB1 MET 123 HB2 -0.23 0.11 0.08 -0.04 2.15 2.06 9rubB1 MET 123 HB3 0.14 0.01 0.16 -0.04 2.03 2.29 9rubB1 MET 123 HG2 0.15 -0.18 -0.34 -0.04 2.63 2.22 9rubB1 MET 123 HG3 -0.15 0.05 0.09 -0.04 2.56 2.51 9rubB1 MET 123 HE3 0.07 -0.00 -0.12 -0.04 2.10 2.01 9rubB1 HIS 124 H 0.18 0.89 0.48 -0.55 8.41 9.42 9rubB1 HIS 124 HA 0.21 0.03 0.96 -0.75 4.63 5.08 9rubB1 HIS 124 HB2 0.16 0.17 0.06 -0.04 3.26 3.62 9rubB1 HIS 124 HB3 0.38 -0.09 0.16 -0.04 3.20 3.61 9rubB1 HIS 124 HD2 0.13 0.34 -0.28 -0.04 6.97 7.12 9rubB1 HIS 124 HE1 0.08 -0.03 -0.03 -0.04 7.75 7.73 9rubB1 ASP 125 H 0.31 0.11 -0.02 -0.55 8.40 8.26 9rubB1 ASP 125 HA 0.49 -0.03 0.38 -0.75 4.63 4.71 9rubB1 ASP 125 HB2 0.38 0.69 0.43 -0.04 2.71 4.17 9rubB1 ASP 125 HB3 0.58 -0.04 -0.21 -0.04 2.70 2.99 9rubB1 PHE 126 H 0.35 0.17 0.16 -0.55 8.34 8.47 9rubB1 PHE 126 HA 0.19 0.30 0.96 -0.75 4.62 5.32 9rubB1 PHE 126 HB2 0.09 0.07 0.05 -0.04 3.15 3.32 9rubB1 PHE 126 HB3 0.28 -0.01 0.01 -0.04 3.06 3.30 9rubB1 PHE 126 HD2 -0.07 -0.07 -0.17 -0.04 7.28 6.93 9rubB1 PHE 126 HE2 -0.31 0.02 -0.10 -0.04 7.38 6.95 9rubB1 PHE 126 HZ -0.29 0.03 -0.31 -0.04 7.32 6.71 9rubB1 TYR 127 H 0.18 0.51 0.24 -0.55 8.29 8.67 9rubB1 TYR 127 HA -0.24 0.13 0.75 -0.75 4.56 4.44 9rubB1 TYR 127 HB2 -0.78 -0.00 -0.15 -0.04 3.06 2.09 9rubB1 TYR 127 HB3 -0.42 -0.15 0.10 -0.04 2.98 2.46 9rubB1 TYR 127 HD2 -0.03 -0.02 -0.13 -0.04 7.15 6.93 9rubB1 TYR 127 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 9rubB1 VAL 128 H -0.81 0.19 0.14 -0.55 8.24 7.20 9rubB1 VAL 128 HA -0.07 0.14 0.81 -0.75 4.13 4.26 9rubB1 VAL 128 HB -0.49 0.03 0.16 -0.04 2.12 1.78 9rubB1 VAL 128 HG13 -0.27 0.02 -0.07 -0.04 0.97 0.60 9rubB1 VAL 128 HG23 -0.17 -0.00 -0.16 -0.04 0.95 0.57 9rubB1 PRO 129 HA 0.06 0.16 0.55 -0.51 4.44 4.70 9rubB1 PRO 129 HB2 0.14 -0.00 0.09 -0.04 2.28 2.47 9rubB1 PRO 129 HB3 0.26 0.09 -0.04 -0.04 2.02 2.28 9rubB1 PRO 129 HG2 0.19 -0.15 -0.17 -0.04 2.03 1.85 9rubB1 PRO 129 HG3 0.19 0.10 -0.34 -0.04 2.03 1.93 9rubB1 PRO 129 HD2 0.25 0.06 0.12 -0.04 3.68 4.06 9rubB1 PRO 129 HD3 0.21 0.24 -0.06 -0.04 3.65 4.00 9rubB1 GLU 130 H 0.06 0.22 0.19 -0.55 8.60 8.52 9rubB1 GLU 130 HA -0.02 0.16 0.47 -0.75 4.29 4.15 9rubB1 GLU 130 HB2 0.04 0.03 0.09 -0.04 2.09 2.21 9rubB1 GLU 130 HB3 0.02 0.06 0.08 -0.04 1.99 2.10 9rubB1 GLU 130 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 9rubB1 GLU 130 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 9rubB1 ALA 131 H 0.07 0.15 -0.00 -0.55 8.40 8.07 9rubB1 ALA 131 HA 0.05 0.14 0.44 -0.75 4.34 4.23 9rubB1 ALA 131 HB3 0.07 0.02 0.06 -0.04 1.41 1.53 9rubB1 TYR 132 H 0.12 0.00 -0.71 -0.55 8.29 7.16 9rubB1 TYR 132 HA -0.01 0.18 0.68 -0.75 4.56 4.65 9rubB1 TYR 132 HB2 0.01 0.01 -0.16 -0.04 3.06 2.88 9rubB1 TYR 132 HB3 -0.03 -0.00 -0.04 -0.04 2.98 2.86 9rubB1 TYR 132 HD2 -0.11 0.01 0.04 -0.04 7.15 7.05 9rubB1 TYR 132 HE2 -0.35 -0.02 -0.00 -0.04 6.85 6.43 9rubB1 ARG 133 H -0.04 0.38 -0.03 -0.55 8.46 8.22 9rubB1 ARG 133 HA -0.16 0.00 0.40 -0.75 4.34 3.83 9rubB1 ARG 133 HB2 -0.20 0.22 0.09 -0.04 1.90 1.97 9rubB1 ARG 133 HB3 -0.08 -0.03 0.16 -0.04 1.80 1.80 9rubB1 ARG 133 HG2 -0.11 0.01 0.02 -0.04 1.67 1.55 9rubB1 ARG 133 HG3 -0.37 -0.05 0.05 -0.04 1.67 1.26 9rubB1 ARG 133 HD2 0.00 0.05 -0.05 -0.04 3.22 3.17 9rubB1 ARG 133 HD3 -0.22 0.42 0.20 -0.04 3.22 3.58 9rubB1 ALA 134 H 0.00 0.27 -0.24 -0.55 8.40 7.89 9rubB1 ALA 134 HA 0.02 0.19 0.22 -0.75 4.34 4.02 9rubB1 ALA 134 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 9rubB1 LEU 135 H -0.02 0.20 -0.89 -0.55 8.37 7.12 9rubB1 LEU 135 HA -0.06 0.09 0.61 -0.75 4.35 4.24 9rubB1 LEU 135 HB2 -0.01 0.12 -0.05 -0.04 1.64 1.65 9rubB1 LEU 135 HB3 -0.12 -0.26 0.14 -0.04 1.64 1.36 9rubB1 LEU 135 HG -0.01 0.03 0.09 -0.04 1.64 1.70 9rubB1 LEU 135 HD13 0.02 0.01 -0.13 -0.04 0.93 0.79 9rubB1 LEU 135 HD23 0.12 0.06 0.10 -0.04 0.89 1.13 9rubB1 PHE 136 H 0.05 0.16 0.07 -0.55 8.34 8.06 9rubB1 PHE 136 HA -0.08 -0.09 0.55 -0.75 4.62 4.25 9rubB1 PHE 136 HB2 -0.18 0.29 0.30 -0.04 3.15 3.51 9rubB1 PHE 136 HB3 -0.09 0.04 0.06 -0.04 3.06 3.04 9rubB1 PHE 136 HD2 -0.36 0.17 0.00 -0.04 7.28 7.05 9rubB1 PHE 136 HE2 -0.42 -0.08 -0.12 -0.04 7.38 6.72 9rubB1 PHE 136 HZ -0.08 -0.07 -0.31 -0.04 7.32 6.82 9rubB1 ASP 137 H 0.27 0.02 0.18 -0.55 8.40 8.32 9rubB1 ASP 137 HA 0.04 0.01 0.51 -0.75 4.63 4.43 9rubB1 ASP 137 HB2 0.12 -0.04 0.30 -0.04 2.71 3.05 9rubB1 ASP 137 HB3 0.05 0.19 0.16 -0.04 2.70 3.06 9rubB1 GLY 138 H 0.08 0.26 -0.15 -0.55 8.43 8.08 9rubB1 GLY 138 HA2 -0.00 0.25 0.29 -0.51 4.01 4.04 9rubB1 GLY 138 HA3 0.01 0.08 0.45 -0.51 4.01 4.04 9rubB1 PRO 139 HA -0.07 0.08 0.38 -0.51 4.44 4.32 9rubB1 PRO 139 HB2 -0.12 0.13 -0.03 -0.04 2.28 2.21 9rubB1 PRO 139 HB3 -0.13 -0.14 -0.65 -0.04 2.02 1.05 9rubB1 PRO 139 HG2 -0.17 0.20 -0.26 -0.04 2.03 1.75 9rubB1 PRO 139 HG3 -0.14 -0.04 -0.00 -0.04 2.03 1.81 9rubB1 PRO 139 HD2 -0.10 0.03 0.10 -0.04 3.68 3.68 9rubB1 PRO 139 HD3 -0.10 0.14 0.14 -0.04 3.65 3.79 9rubB1 SER 140 H -0.06 0.11 0.22 -0.55 8.46 8.19 9rubB1 SER 140 HA -0.02 0.14 0.71 -0.75 4.49 4.57 9rubB1 SER 140 HB2 -0.02 -0.04 0.23 -0.04 3.95 4.08 9rubB1 SER 140 HB3 -0.01 0.13 0.18 -0.04 3.93 4.19 9rubB1 VAL 141 H -0.06 0.10 0.19 -0.55 8.24 7.93 9rubB1 VAL 141 HA -0.02 0.07 0.59 -0.75 4.13 4.01 9rubB1 VAL 141 HB 0.04 -0.13 0.11 -0.04 2.12 2.10 9rubB1 VAL 141 HG13 0.02 0.16 -0.11 -0.04 0.97 1.00 9rubB1 VAL 141 HG23 0.08 -0.02 -0.20 -0.04 0.95 0.77 9rubB1 ASN 142 H -0.02 0.17 0.15 -0.55 8.53 8.28 9rubB1 ASN 142 HA 0.04 0.22 0.51 -0.75 4.76 4.77 9rubB1 ASN 142 HB2 -0.13 -0.15 0.03 -0.04 2.88 2.59 9rubB1 ASN 142 HB3 -0.12 0.48 -0.08 -0.04 2.79 3.03 9rubB1 ASN 142 HD21 -0.09 -0.05 -0.04 -0.04 7.03 6.81 9rubB1 ASN 142 HD22 -0.12 0.27 -0.10 -0.04 7.74 7.74 9rubB1 ILE 143 H -0.23 0.24 0.04 -0.55 8.25 7.74 9rubB1 ILE 143 HA -0.62 0.03 0.39 -0.75 4.18 3.23 9rubB1 ILE 143 HB -0.45 0.01 -0.03 -0.04 1.89 1.37 9rubB1 ILE 143 HG12 -1.63 -0.01 -0.15 -0.04 1.49 -0.33 9rubB1 ILE 143 HG13 -0.68 -0.02 -0.10 -0.04 1.21 0.37 9rubB1 ILE 143 HG23 -0.78 0.03 -0.11 -0.04 0.93 0.03 9rubB1 ILE 143 HD13 -0.24 -0.01 -0.32 -0.04 0.88 0.27 9rubB1 SER 144 H -0.50 0.14 -0.32 -0.55 8.46 7.24 9rubB1 SER 144 HA -0.08 0.02 0.20 -0.75 4.49 3.88 9rubB1 SER 144 HB2 -0.07 -0.00 -0.06 -0.04 3.95 3.77 9rubB1 SER 144 HB3 0.04 0.03 -0.03 -0.04 3.93 3.93 9rubB1 ALA 145 H -0.14 0.58 -0.21 -0.55 8.40 8.08 9rubB1 ALA 145 HA -0.01 0.18 0.85 -0.75 4.34 4.61 9rubB1 ALA 145 HB3 0.00 0.04 0.07 -0.04 1.41 1.49 9rubB1 LEU 146 H -0.21 0.30 -0.00 -0.55 8.37 7.91 9rubB1 LEU 146 HA -0.15 0.20 0.43 -0.75 4.35 4.08 9rubB1 LEU 146 HB2 -0.48 0.04 0.10 -0.04 1.64 1.26 9rubB1 LEU 146 HB3 -0.38 0.01 -0.14 -0.04 1.64 1.09 9rubB1 LEU 146 HG -0.32 0.04 -0.09 -0.04 1.64 1.22 9rubB1 LEU 146 HD13 -0.30 0.03 -0.16 -0.04 0.93 0.46 9rubB1 LEU 146 HD23 -1.11 -0.03 -0.17 -0.04 0.89 -0.47 9rubB1 TRP 147 H -0.05 0.28 -0.08 -0.55 7.97 7.57 9rubB1 TRP 147 HA -0.07 0.15 0.29 -0.75 4.62 4.23 9rubB1 TRP 147 HB2 -0.05 0.03 -0.11 -0.04 3.23 3.06 9rubB1 TRP 147 HB3 -0.03 0.01 -0.42 -0.04 3.23 2.75 9rubB1 TRP 147 HD1 -0.12 0.02 -0.27 -0.04 7.22 6.81 9rubB1 TRP 147 HE1 -0.20 0.56 -0.26 -0.04 10.20 10.26 9rubB1 TRP 147 HE3 -0.03 0.11 -0.21 -0.04 7.59 7.42 9rubB1 TRP 147 HZ2 -0.11 0.01 -0.14 -0.04 7.44 7.17 9rubB1 TRP 147 HZ3 -0.03 0.07 -0.17 -0.04 7.13 6.95 9rubB1 TRP 147 HH2 -0.04 -0.01 -0.04 -0.04 7.19 7.05 9rubB1 LYS 148 H 0.14 0.14 -0.35 -0.55 8.42 7.80 9rubB1 LYS 148 HA 0.08 0.07 0.22 -0.75 4.32 3.94 9rubB1 LYS 148 HB2 0.07 0.04 0.18 -0.04 1.87 2.12 9rubB1 LYS 148 HB3 0.03 0.02 0.13 -0.04 1.79 1.93 9rubB1 LYS 148 HG2 0.01 0.05 -0.05 -0.04 1.46 1.44 9rubB1 LYS 148 HG3 0.03 -0.03 0.10 -0.04 1.46 1.51 9rubB1 LYS 148 HD2 0.04 -0.05 0.06 -0.04 1.69 1.70 9rubB1 LYS 148 HD3 0.03 0.02 0.05 -0.04 1.68 1.74 9rubB1 LYS 148 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 9rubB1 LYS 148 HE3 0.02 -0.02 0.02 -0.04 2.99 2.98 9rubB1 VAL 149 H -0.02 -0.05 -1.03 -0.55 8.24 6.59 9rubB1 VAL 149 HA -0.08 0.13 0.66 -0.75 4.13 4.08 9rubB1 VAL 149 HB -0.17 0.02 0.08 -0.04 2.12 2.00 9rubB1 VAL 149 HG13 -0.67 -0.01 -0.13 -0.04 0.97 0.12 9rubB1 VAL 149 HG23 -0.11 0.04 -0.09 -0.04 0.95 0.75 9rubB1 LEU 150 H 0.03 0.17 -0.46 -0.55 8.37 7.57 9rubB1 LEU 150 HA 0.02 0.07 0.50 -0.75 4.35 4.19 9rubB1 LEU 150 HB2 0.11 -0.01 0.14 -0.04 1.64 1.84 9rubB1 LEU 150 HB3 0.08 -0.03 0.06 -0.04 1.64 1.71 9rubB1 LEU 150 HG 0.02 0.18 -0.01 -0.04 1.64 1.79 9rubB1 LEU 150 HD13 0.09 -0.06 -0.08 -0.04 0.93 0.85 9rubB1 LEU 150 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.75 9rubB1 GLY 151 H 0.03 0.19 -0.62 -0.55 8.43 7.47 9rubB1 GLY 151 HA2 0.02 0.05 0.21 -0.51 4.01 3.78 9rubB1 GLY 151 HA3 0.02 -0.02 0.32 -0.51 4.01 3.82 9rubB1 ARG 152 H 0.06 0.43 -0.10 -0.55 8.46 8.30 9rubB1 ARG 152 HA -0.04 0.14 0.60 -0.75 4.34 4.29 9rubB1 ARG 152 HB2 0.03 0.07 -0.34 -0.04 1.90 1.62 9rubB1 ARG 152 HB3 0.02 -0.19 -0.15 -0.04 1.80 1.44 9rubB1 ARG 152 HG2 -0.64 -0.08 -0.01 -0.04 1.67 0.89 9rubB1 ARG 152 HG3 -0.17 -0.01 0.07 -0.04 1.67 1.51 9rubB1 ARG 152 HD2 0.06 0.00 -0.07 -0.04 3.22 3.17 9rubB1 ARG 152 HD3 0.05 -0.06 -0.15 -0.04 3.22 3.02 9rubB1 PRO 153 HA -0.02 0.08 0.61 -0.51 4.44 4.61 9rubB1 PRO 153 HB2 -0.09 0.02 -0.00 -0.04 2.28 2.16 9rubB1 PRO 153 HB3 -0.07 0.05 0.04 -0.04 2.02 1.99 9rubB1 PRO 153 HG2 -0.32 -0.03 -0.07 -0.04 2.03 1.58 9rubB1 PRO 153 HG3 -0.15 0.07 -0.00 -0.04 2.03 1.91 9rubB1 PRO 153 HD2 -0.26 0.14 0.16 -0.04 3.68 3.68 9rubB1 PRO 153 HD3 -0.10 0.18 0.13 -0.04 3.65 3.82 9rubB1 GLU 154 H 0.06 0.21 0.10 -0.55 8.60 8.43 9rubB1 GLU 154 HA 0.43 0.02 0.23 -0.75 4.29 4.21 9rubB1 GLU 154 HB2 0.09 -0.01 0.08 -0.04 2.09 2.20 9rubB1 GLU 154 HB3 0.14 -0.02 0.15 -0.04 1.99 2.21 9rubB1 GLU 154 HG2 0.12 0.15 0.14 -0.04 2.34 2.72 9rubB1 GLU 154 HG3 0.13 0.01 0.07 -0.04 2.34 2.51 9rubB1 VAL 155 H -0.02 0.30 -0.65 -0.55 8.24 7.32 9rubB1 VAL 155 HA 0.18 0.14 0.82 -0.75 4.13 4.51 9rubB1 VAL 155 HB -0.00 0.01 0.03 -0.04 2.12 2.11 9rubB1 VAL 155 HG13 0.03 0.00 -0.06 -0.04 0.97 0.91 9rubB1 VAL 155 HG23 0.04 0.01 -0.12 -0.04 0.95 0.83 9rubB1 ASP 156 H 0.13 0.13 0.06 -0.55 8.40 8.17 9rubB1 ASP 156 HA -0.11 -0.06 0.28 -0.75 4.63 3.98 9rubB1 ASP 156 HB2 -0.09 0.15 -0.11 -0.04 2.71 2.63 9rubB1 ASP 156 HB3 -0.08 0.02 0.22 -0.04 2.70 2.82 9rubB1 GLY 157 H -2.06 0.10 -0.29 -0.55 8.43 5.63 9rubB1 GLY 157 HA2 -0.75 0.07 0.28 -0.51 4.01 3.10 9rubB1 GLY 157 HA3 -2.40 0.01 0.16 -0.51 4.01 1.27 9rubB1 GLY 158 H -0.42 -0.13 -0.66 -0.55 8.43 6.68 9rubB1 GLY 158 HA2 -0.10 -0.12 -0.06 -0.51 4.01 3.22 9rubB1 GLY 158 HA3 -0.12 0.11 0.37 -0.51 4.01 3.86 9rubB1 LEU 159 H -1.68 0.03 0.16 -0.55 8.37 6.33 9rubB1 LEU 159 HA -0.28 0.14 0.91 -0.75 4.35 4.37 9rubB1 LEU 159 HB2 -0.27 0.03 0.04 -0.04 1.64 1.40 9rubB1 LEU 159 HB3 -0.87 0.04 0.21 -0.04 1.64 0.98 9rubB1 LEU 159 HG -0.71 -0.05 0.04 -0.04 1.64 0.88 9rubB1 LEU 159 HD13 -0.25 0.00 -0.25 -0.04 0.93 0.39 9rubB1 LEU 159 HD23 0.18 -0.01 -0.15 -0.04 0.89 0.88 9rubB1 VAL 160 H -0.18 0.31 0.28 -0.55 8.24 8.10 9rubB1 VAL 160 HA -0.09 0.17 0.59 -0.75 4.13 4.05 9rubB1 VAL 160 HB -0.29 -0.15 0.09 -0.04 2.12 1.73 9rubB1 VAL 160 HG13 -0.09 0.02 -0.12 -0.04 0.97 0.75 9rubB1 VAL 160 HG23 -0.16 0.04 -0.13 -0.04 0.95 0.66 9rubB1 VAL 161 H 0.05 0.22 0.18 -0.55 8.24 8.15 9rubB1 VAL 161 HA 0.08 0.09 0.84 -0.75 4.13 4.38 9rubB1 VAL 161 HB 0.12 -0.10 0.27 -0.04 2.12 2.38 9rubB1 VAL 161 HG13 0.15 0.03 -0.06 -0.04 0.97 1.05 9rubB1 VAL 161 HG23 0.07 0.04 -0.08 -0.04 0.95 0.94 9rubB1 GLY 162 H 0.18 0.35 0.16 -0.55 8.43 8.58 9rubB1 GLY 162 HA2 0.47 0.41 1.04 -0.51 4.01 5.42 9rubB1 GLY 162 HA3 0.40 0.02 0.38 -0.51 4.01 4.30 9rubB1 THR 163 H -0.05 0.51 0.29 -0.55 8.28 8.48 9rubB1 THR 163 HA -0.06 0.06 0.53 -0.75 4.39 4.17 9rubB1 THR 163 HB -1.43 0.03 -0.07 -0.04 4.32 2.81 9rubB1 THR 163 HG23 -0.95 -0.01 -0.27 -0.04 1.22 -0.05 9rubB1 ILE 164 H -0.07 0.44 0.21 -0.55 8.25 8.28 9rubB1 ILE 164 HA -0.05 -0.08 0.70 -0.75 4.18 4.00 9rubB1 ILE 164 HB -0.04 0.04 0.08 -0.04 1.89 1.93 9rubB1 ILE 164 HG12 0.01 -0.01 -0.06 -0.04 1.49 1.39 9rubB1 ILE 164 HG13 0.01 0.03 -0.16 -0.04 1.21 1.05 9rubB1 ILE 164 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 9rubB1 ILE 164 HD13 0.02 0.02 -0.08 -0.04 0.88 0.79 9rubB1 ILE 165 H 0.01 0.06 0.05 -0.55 8.25 7.82 9rubB1 ILE 165 HA 0.04 0.11 0.48 -0.75 4.18 4.06 9rubB1 ILE 165 HB 0.21 0.12 -0.24 -0.04 1.89 1.94 9rubB1 ILE 165 HG12 0.83 0.11 -0.06 -0.04 1.49 2.33 9rubB1 ILE 165 HG13 0.26 -0.01 0.01 -0.04 1.21 1.43 9rubB1 ILE 165 HG23 -0.15 0.04 -0.14 -0.04 0.93 0.63 9rubB1 ILE 165 HD13 0.08 -0.08 0.08 -0.04 0.88 0.92 9rubB1 LYS 166 H 0.11 0.21 0.17 -0.55 8.42 8.36 9rubB1 LYS 166 HA -0.02 -0.05 0.74 -0.75 4.32 4.25 9rubB1 LYS 166 HB2 -0.20 0.03 0.14 -0.04 1.87 1.80 9rubB1 LYS 166 HB3 -0.07 0.02 0.06 -0.04 1.79 1.76 9rubB1 LYS 166 HG2 -0.20 0.06 -0.26 -0.04 1.46 1.02 9rubB1 LYS 166 HG3 -0.33 -0.01 -0.00 -0.04 1.46 1.08 9rubB1 LYS 166 HD2 -0.07 0.03 0.08 -0.04 1.69 1.69 9rubB1 LYS 166 HD3 -0.05 -0.10 0.12 -0.04 1.68 1.61 9rubB1 LYS 166 HE2 -0.11 0.02 -0.00 -0.04 2.99 2.85 9rubB1 LYS 166 HE3 -0.06 0.02 0.03 -0.04 2.99 2.95 9rubB1 PRO 167 HA 0.01 -0.03 0.46 -0.51 4.44 4.37 9rubB1 PRO 167 HB2 0.04 0.08 -0.01 -0.04 2.28 2.34 9rubB1 PRO 167 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 9rubB1 PRO 167 HG2 0.07 0.00 -0.17 -0.04 2.03 1.89 9rubB1 PRO 167 HG3 0.05 0.06 -0.03 -0.04 2.03 2.07 9rubB1 PRO 167 HD2 0.11 0.03 0.03 -0.04 3.68 3.81 9rubB1 PRO 167 HD3 0.08 0.20 0.36 -0.04 3.65 4.24 9rubB1 LYS 168 H 0.01 0.08 0.15 -0.55 8.42 8.11 9rubB1 LYS 168 HA 0.01 0.01 0.38 -0.75 4.32 3.96 9rubB1 LYS 168 HB2 0.00 -0.00 0.15 -0.04 1.87 1.98 9rubB1 LYS 168 HB3 0.02 -0.02 0.12 -0.04 1.79 1.87 9rubB1 LYS 168 HG2 0.02 0.02 -0.19 -0.04 1.46 1.27 9rubB1 LYS 168 HG3 0.01 -0.07 0.01 -0.04 1.46 1.37 9rubB1 LYS 168 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 9rubB1 LYS 168 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 9rubB1 LYS 168 HE2 0.02 -0.06 0.02 -0.04 2.99 2.93 9rubB1 LYS 168 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 9rubB1 LEU 169 H 0.05 0.26 -0.07 -0.55 8.37 8.06 9rubB1 LEU 169 HA 0.08 0.07 0.51 -0.75 4.35 4.25 9rubB1 LEU 169 HB2 0.08 -0.07 -0.09 -0.04 1.64 1.51 9rubB1 LEU 169 HB3 0.23 0.02 -0.01 -0.04 1.64 1.83 9rubB1 LEU 169 HG 0.01 0.33 0.20 -0.04 1.64 2.14 9rubB1 LEU 169 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.74 9rubB1 LEU 169 HD23 0.07 -0.02 0.01 -0.04 0.89 0.91 9rubB1 GLY 170 H 0.29 0.19 0.07 -0.55 8.43 8.43 9rubB1 GLY 170 HA2 0.20 0.01 0.24 -0.51 4.01 3.95 9rubB1 GLY 170 HA3 0.11 0.21 0.83 -0.51 4.01 4.65 9rubB1 LEU 171 H 0.12 0.07 0.06 -0.55 8.37 8.07 9rubB1 LEU 171 HA 0.13 0.10 0.89 -0.75 4.35 4.71 9rubB1 LEU 171 HB2 0.15 -0.01 0.06 -0.04 1.64 1.80 9rubB1 LEU 171 HB3 0.25 0.10 -0.14 -0.04 1.64 1.80 9rubB1 LEU 171 HG 0.16 0.07 -0.14 -0.04 1.64 1.69 9rubB1 LEU 171 HD13 0.25 -0.01 -0.27 -0.04 0.93 0.86 9rubB1 LEU 171 HD23 0.10 -0.01 -0.16 -0.04 0.89 0.78 9rubB1 ARG 172 H 0.11 0.09 0.18 -0.55 8.46 8.29 9rubB1 ARG 172 HA 0.06 0.30 0.44 -0.75 4.34 4.39 9rubB1 ARG 172 HB2 0.08 -0.08 0.09 -0.04 1.90 1.95 9rubB1 ARG 172 HB3 0.06 -0.01 0.11 -0.04 1.80 1.92 9rubB1 ARG 172 HG2 0.13 0.09 0.03 -0.04 1.67 1.88 9rubB1 ARG 172 HG3 0.08 -0.01 0.07 -0.04 1.67 1.77 9rubB1 ARG 172 HD2 0.07 -0.00 0.02 -0.04 3.22 3.28 9rubB1 ARG 172 HD3 0.06 -0.04 0.03 -0.04 3.22 3.23 9rubB1 PRO 173 HA 0.12 0.10 0.43 -0.51 4.44 4.58 9rubB1 PRO 173 HB2 0.05 0.02 0.10 -0.04 2.28 2.40 9rubB1 PRO 173 HB3 0.05 0.10 -0.09 -0.04 2.02 2.04 9rubB1 PRO 173 HG2 0.02 0.06 0.02 -0.04 2.03 2.09 9rubB1 PRO 173 HG3 -0.00 0.04 -0.02 -0.04 2.03 2.00 9rubB1 PRO 173 HD2 0.04 0.10 0.14 -0.04 3.68 3.92 9rubB1 PRO 173 HD3 0.02 0.21 0.10 -0.04 3.65 3.94 9rubB1 LYS 174 H 0.05 0.13 -0.01 -0.55 8.42 8.04 9rubB1 LYS 174 HA 0.03 0.08 0.35 -0.75 4.32 4.03 9rubB1 LYS 174 HB2 0.03 -0.02 0.14 -0.04 1.87 1.97 9rubB1 LYS 174 HB3 0.02 0.06 0.06 -0.04 1.79 1.89 9rubB1 LYS 174 HG2 -0.00 0.01 0.05 -0.04 1.46 1.47 9rubB1 LYS 174 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 9rubB1 LYS 174 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.59 9rubB1 LYS 174 HD3 -0.02 -0.05 -0.12 -0.04 1.68 1.45 9rubB1 LYS 174 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 9rubB1 LYS 174 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.88 9rubB1 PRO 175 HA 0.02 0.05 0.32 -0.51 4.44 4.31 9rubB1 PRO 175 HB2 0.08 0.08 -0.10 -0.04 2.28 2.30 9rubB1 PRO 175 HB3 0.05 0.05 0.05 -0.04 2.02 2.13 9rubB1 PRO 175 HG2 0.08 -0.05 0.01 -0.04 2.03 2.03 9rubB1 PRO 175 HG3 0.05 0.08 0.05 -0.04 2.03 2.16 9rubB1 PRO 175 HD2 0.06 -0.05 -0.14 -0.04 3.68 3.51 9rubB1 PRO 175 HD3 0.04 0.14 0.08 -0.04 3.65 3.86 9rubB1 PHE 176 H 0.18 0.43 -0.53 -0.55 8.34 7.87 9rubB1 PHE 176 HA 0.01 -0.01 0.33 -0.75 4.62 4.19 9rubB1 PHE 176 HB2 0.01 0.05 -0.09 -0.04 3.15 3.07 9rubB1 PHE 176 HB3 0.00 0.24 0.15 -0.04 3.06 3.41 9rubB1 PHE 176 HD2 0.01 0.01 -0.12 -0.04 7.28 7.13 9rubB1 PHE 176 HE2 0.04 -0.04 -0.15 -0.04 7.38 7.20 9rubB1 PHE 176 HZ 0.20 -0.03 -0.15 -0.04 7.32 7.31 9rubB1 ALA 177 H 0.08 0.75 0.13 -0.55 8.40 8.81 9rubB1 ALA 177 HA -0.27 -0.02 0.35 -0.75 4.34 3.65 9rubB1 ALA 177 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 9rubB1 GLU 178 H -0.07 0.60 -0.15 -0.55 8.60 8.43 9rubB1 GLU 178 HA -0.05 0.04 0.65 -0.75 4.29 4.18 9rubB1 GLU 178 HB2 -0.03 0.06 0.04 -0.04 2.09 2.11 9rubB1 GLU 178 HB3 -0.04 -0.04 0.12 -0.04 1.99 2.00 9rubB1 GLU 178 HG2 -0.05 0.00 -0.12 -0.04 2.34 2.14 9rubB1 GLU 178 HG3 -0.06 -0.01 -0.02 -0.04 2.34 2.20 9rubB1 ALA 179 H -0.18 0.67 -0.17 -0.55 8.40 8.17 9rubB1 ALA 179 HA -0.04 0.08 0.76 -0.75 4.34 4.39 9rubB1 ALA 179 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.43 9rubB1 CYS 180 H -0.28 0.25 -0.38 -0.55 8.50 7.54 9rubB1 CYS 180 HA -0.59 -0.00 0.46 -0.75 4.58 3.70 9rubB1 CYS 180 HB2 -0.51 0.19 0.13 -0.04 2.97 2.74 9rubB1 CYS 180 HB3 -0.50 0.09 -0.02 -0.04 2.97 2.49 9rubB1 HIS 181 H 0.02 0.12 -0.07 -0.55 8.41 7.94 9rubB1 HIS 181 HA 0.18 0.21 0.41 -0.75 4.63 4.68 9rubB1 HIS 181 HB2 -0.00 0.02 0.25 -0.04 3.26 3.48 9rubB1 HIS 181 HB3 -0.00 0.03 0.20 -0.04 3.20 3.38 9rubB1 HIS 181 HD2 0.02 0.00 -0.09 -0.04 6.97 6.86 9rubB1 HIS 181 HE1 0.03 -0.04 -0.15 -0.04 7.75 7.54 9rubB1 ALA 182 H 0.12 0.35 -0.15 -0.55 8.40 8.17 9rubB1 ALA 182 HA 0.04 0.02 0.30 -0.75 4.34 3.94 9rubB1 ALA 182 HB3 0.04 0.04 0.08 -0.04 1.41 1.52 9rubB1 PHE 183 H 0.03 0.24 -0.75 -0.55 8.34 7.31 9rubB1 PHE 183 HA -0.06 0.10 0.82 -0.75 4.62 4.73 9rubB1 PHE 183 HB2 -0.12 -0.03 -0.11 -0.04 3.15 2.85 9rubB1 PHE 183 HB3 -0.21 0.11 -0.07 -0.04 3.06 2.85 9rubB1 PHE 183 HD2 -0.11 0.05 -0.23 -0.04 7.28 6.95 9rubB1 PHE 183 HE2 0.04 0.01 -0.08 -0.04 7.38 7.31 9rubB1 PHE 183 HZ 0.08 0.05 -0.36 -0.04 7.32 7.04 9rubB1 TRP 184 H 0.17 0.37 -0.01 -0.55 7.97 7.95 9rubB1 TRP 184 HA 0.10 0.17 0.47 -0.75 4.62 4.61 9rubB1 TRP 184 HB2 0.01 0.08 0.21 -0.04 3.23 3.48 9rubB1 TRP 184 HB3 0.01 0.05 0.04 -0.04 3.23 3.30 9rubB1 TRP 184 HD1 0.20 0.08 -0.28 -0.04 7.22 7.18 9rubB1 TRP 184 HE1 0.19 -0.00 -0.32 -0.04 10.20 10.04 9rubB1 TRP 184 HE3 0.01 0.11 -0.09 -0.04 7.59 7.58 9rubB1 TRP 184 HZ2 0.40 -0.01 -0.33 -0.04 7.44 7.46 9rubB1 TRP 184 HZ3 -0.10 0.13 -0.32 -0.04 7.13 6.80 9rubB1 TRP 184 HH2 -0.15 -0.04 -0.20 -0.04 7.19 6.76 9rubB1 LEU 185 H 0.07 0.14 -0.45 -0.55 8.37 7.59 9rubB1 LEU 185 HA -0.01 0.11 0.37 -0.75 4.35 4.07 9rubB1 LEU 185 HB2 -0.05 0.09 -0.08 -0.04 1.64 1.56 9rubB1 LEU 185 HB3 -0.04 -0.07 -0.03 -0.04 1.64 1.46 9rubB1 LEU 185 HG -0.06 0.05 -0.00 -0.04 1.64 1.58 9rubB1 LEU 185 HD13 -0.25 0.03 -0.10 -0.04 0.93 0.57 9rubB1 LEU 185 HD23 -0.07 -0.03 -0.08 -0.04 0.89 0.66 9rubB1 GLY 186 H -0.08 0.21 -0.44 -0.55 8.43 7.56 9rubB1 GLY 186 HA2 -0.07 0.12 0.72 -0.51 4.01 4.27 9rubB1 GLY 186 HA3 -0.19 -0.09 0.24 -0.51 4.01 3.46 9rubB1 GLY 187 H -0.29 0.43 0.20 -0.55 8.43 8.23 9rubB1 GLY 187 HA2 -0.05 0.13 0.82 -0.51 4.01 4.40 9rubB1 GLY 187 HA3 -0.35 -0.08 0.30 -0.51 4.01 3.37 9rubB1 ASP 188 H 0.28 0.39 0.38 -0.55 8.40 8.90 9rubB1 ASP 188 HA 0.31 0.35 1.10 -0.75 4.63 5.65 9rubB1 ASP 188 HB2 0.23 -0.07 -0.17 -0.04 2.71 2.66 9rubB1 ASP 188 HB3 0.16 0.14 0.12 -0.04 2.70 3.07 9rubB1 PHE 189 H 0.57 0.37 0.34 -0.55 8.34 9.07 9rubB1 PHE 189 HA 0.44 0.51 1.09 -0.75 4.62 5.90 9rubB1 PHE 189 HB2 0.11 -0.04 -0.23 -0.04 3.15 2.95 9rubB1 PHE 189 HB3 0.13 -0.19 -0.05 -0.04 3.06 2.91 9rubB1 PHE 189 HD2 0.01 -0.03 -0.15 -0.04 7.28 7.07 9rubB1 PHE 189 HE2 -0.12 -0.03 -0.25 -0.04 7.38 6.95 9rubB1 PHE 189 HZ -0.20 -0.05 -0.21 -0.04 7.32 6.82 9rubB1 ILE 190 H 0.07 0.81 0.39 -0.55 8.25 8.96 9rubB1 ILE 190 HA -0.26 0.09 0.87 -0.75 4.18 4.12 9rubB1 ILE 190 HB 0.05 0.03 -0.01 -0.04 1.89 1.93 9rubB1 ILE 190 HG12 -0.79 -0.04 -0.41 -0.04 1.49 0.21 9rubB1 ILE 190 HG13 -2.58 0.07 -0.12 -0.04 1.21 -1.46 9rubB1 ILE 190 HG23 -0.31 -0.05 -0.08 -0.04 0.93 0.45 9rubB1 ILE 190 HD13 -0.79 0.01 -0.13 -0.04 0.88 -0.08 9rubB1 LYS 191 H -0.22 0.51 0.38 -0.55 8.42 8.53 9rubB1 LYS 191 HA -0.48 0.10 0.58 -0.75 4.32 3.76 9rubB1 LYS 191 HB2 -0.06 0.06 0.10 -0.04 1.87 1.93 9rubB1 LYS 191 HB3 -0.05 -0.03 -0.00 -0.04 1.79 1.66 9rubB1 LYS 191 HG2 0.20 0.06 -0.12 -0.04 1.46 1.56 9rubB1 LYS 191 HG3 0.24 -0.02 -0.15 -0.04 1.46 1.49 9rubB1 LYS 191 HD2 0.38 -0.04 -0.14 -0.04 1.69 1.86 9rubB1 LYS 191 HD3 0.13 -0.07 -0.14 -0.04 1.68 1.56 9rubB1 LYS 191 HE2 0.01 -0.17 -0.12 -0.04 2.99 2.67 9rubB1 LYS 191 HE3 0.01 0.42 -0.10 -0.04 2.99 3.27 9rubB1 ASN 192 H -0.06 -0.11 0.01 -0.55 8.53 7.82 9rubB1 ASN 192 HA 0.03 -0.02 0.31 -0.75 4.76 4.33 9rubB1 ASN 192 HB2 -0.20 0.62 0.71 -0.04 2.88 3.97 9rubB1 ASN 192 HB3 -0.07 0.01 -0.10 -0.04 2.79 2.59 9rubB1 ASN 192 HD21 -0.10 -0.02 -0.02 -0.04 7.03 6.85 9rubB1 ASN 192 HD22 -0.04 -0.10 0.06 -0.04 7.74 7.63 9rubB1 ASP 193 H -0.02 0.17 0.19 -0.55 8.40 8.20 9rubB1 ASP 193 HA 0.01 0.01 0.57 -0.75 4.63 4.47 9rubB1 ASP 193 HB2 0.00 0.04 0.20 -0.04 2.71 2.91 9rubB1 ASP 193 HB3 -0.01 0.11 0.15 -0.04 2.70 2.92 9rubB1 GLU 194 H 0.07 0.00 0.14 -0.55 8.60 8.27 9rubB1 GLU 194 HA 0.05 0.04 0.31 -0.75 4.29 3.93 9rubB1 GLU 194 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 9rubB1 GLU 194 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 9rubB1 GLU 194 HG2 0.41 -0.02 0.06 -0.04 2.34 2.74 9rubB1 GLU 194 HG3 0.12 0.00 0.21 -0.04 2.34 2.62 9rubB1 PRO 195 HA -0.02 0.09 0.48 -0.51 4.44 4.49 9rubB1 PRO 195 HB2 -0.00 0.03 -0.22 -0.04 2.28 2.05 9rubB1 PRO 195 HB3 0.00 -0.01 0.02 -0.04 2.02 1.99 9rubB1 PRO 195 HG2 0.01 0.05 -0.07 -0.04 2.03 1.97 9rubB1 PRO 195 HG3 0.01 0.00 -0.02 -0.04 2.03 1.98 9rubB1 PRO 195 HD2 0.01 0.03 -0.36 -0.04 3.68 3.31 9rubB1 PRO 195 HD3 0.02 -0.00 0.04 -0.04 3.65 3.66 9rubB1 GLN 196 H -0.04 0.32 -0.07 -0.55 8.47 8.12 9rubB1 GLN 196 HA -0.11 -0.11 0.46 -0.75 4.36 3.86 9rubB1 GLN 196 HB2 -0.11 0.04 0.13 -0.04 2.15 2.17 9rubB1 GLN 196 HB3 -0.19 0.04 0.02 -0.04 2.02 1.85 9rubB1 GLN 196 HG2 -0.21 -0.04 0.11 -0.04 2.40 2.23 9rubB1 GLN 196 HG3 -0.09 0.02 0.18 -0.04 2.39 2.46 9rubB1 GLN 196 HE21 -0.01 -0.13 0.08 -0.04 6.97 6.87 9rubB1 GLN 196 HE22 -0.04 0.85 0.25 -0.04 7.69 8.71 9rubB1 GLY 197 H -0.12 0.02 0.07 -0.55 8.43 7.85 9rubB1 GLY 197 HA2 -0.04 0.18 0.55 -0.51 4.01 4.19 9rubB1 GLY 197 HA3 -0.05 0.04 0.40 -0.51 4.01 3.89 9rubB1 ASN 198 H -0.06 0.23 0.12 -0.55 8.53 8.27 9rubB1 ASN 198 HA -0.10 0.05 0.97 -0.75 4.76 4.92 9rubB1 ASN 198 HB2 -0.06 0.02 0.08 -0.04 2.88 2.88 9rubB1 ASN 198 HB3 -0.05 0.08 0.18 -0.04 2.79 2.96 9rubB1 ASN 198 HD21 -0.05 0.02 0.07 -0.04 7.03 7.04 9rubB1 ASN 198 HD22 -0.04 0.05 0.08 -0.04 7.74 7.78 9rubB1 GLN 199 H -0.20 0.16 -0.16 -0.55 8.47 7.73 9rubB1 GLN 199 HA -0.04 0.10 0.39 -0.75 4.36 4.06 9rubB1 GLN 199 HB2 -0.68 0.08 -0.10 -0.04 2.15 1.40 9rubB1 GLN 199 HB3 -0.46 -0.06 -0.03 -0.04 2.02 1.43 9rubB1 GLN 199 HG2 -0.24 0.01 -0.04 -0.04 2.40 2.09 9rubB1 GLN 199 HG3 0.06 0.04 0.01 -0.04 2.39 2.46 9rubB1 GLN 199 HE21 -0.04 0.34 -0.05 -0.04 6.97 7.18 9rubB1 GLN 199 HE22 0.03 -0.02 -0.06 -0.04 7.69 7.59 9rubB1 PRO 200 HA 0.02 0.14 0.52 -0.51 4.44 4.61 9rubB1 PRO 200 HB2 0.09 0.06 0.03 -0.04 2.28 2.43 9rubB1 PRO 200 HB3 0.06 0.06 0.11 -0.04 2.02 2.21 9rubB1 PRO 200 HG2 0.27 0.02 0.08 -0.04 2.03 2.36 9rubB1 PRO 200 HG3 0.11 0.08 0.08 -0.04 2.03 2.26 9rubB1 PRO 200 HD2 0.31 0.08 0.17 -0.04 3.68 4.20 9rubB1 PRO 200 HD3 0.09 0.19 0.19 -0.04 3.65 4.08 9rubB1 PHE 201 H 0.30 0.11 -0.18 -0.55 8.34 8.01 9rubB1 PHE 201 HA -0.00 0.13 0.53 -0.75 4.62 4.53 9rubB1 PHE 201 HB2 -0.00 0.04 0.09 -0.04 3.15 3.24 9rubB1 PHE 201 HB3 -0.00 -0.01 0.03 -0.04 3.06 3.03 9rubB1 PHE 201 HD2 -0.01 0.00 -0.07 -0.04 7.28 7.16 9rubB1 PHE 201 HE2 -0.01 -0.09 -0.07 -0.04 7.38 7.17 9rubB1 PHE 201 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.17 9rubB1 ALA 202 H -0.17 0.27 -0.63 -0.55 8.40 7.32 9rubB1 ALA 202 HA -0.11 -0.01 0.25 -0.75 4.34 3.72 9rubB1 ALA 202 HB3 -0.42 0.05 0.11 -0.04 1.41 1.11 9rubB1 PRO 203 HA -0.10 0.12 0.43 -0.51 4.44 4.37 9rubB1 PRO 203 HB2 -0.04 -0.21 -0.06 -0.04 2.28 1.93 9rubB1 PRO 203 HB3 -0.05 0.08 0.09 -0.04 2.02 2.10 9rubB1 PRO 203 HG2 -0.02 0.01 0.06 -0.04 2.03 2.03 9rubB1 PRO 203 HG3 -0.03 0.19 0.09 -0.04 2.03 2.24 9rubB1 PRO 203 HD2 -0.04 0.10 0.07 -0.04 3.68 3.77 9rubB1 PRO 203 HD3 -0.06 0.01 -0.10 -0.04 3.65 3.47 9rubB1 LEU 204 H -0.08 0.09 0.23 -0.55 8.37 8.06 9rubB1 LEU 204 HA -0.02 0.13 0.41 -0.75 4.35 4.11 9rubB1 LEU 204 HB2 -0.05 0.10 -0.27 -0.04 1.64 1.38 9rubB1 LEU 204 HB3 -0.08 -0.08 0.11 -0.04 1.64 1.54 9rubB1 LEU 204 HG -0.04 0.02 -0.00 -0.04 1.64 1.58 9rubB1 LEU 204 HD13 -0.18 -0.00 -0.17 -0.04 0.93 0.54 9rubB1 LEU 204 HD23 0.07 0.01 -0.00 -0.04 0.89 0.93 9rubB1 ARG 205 H -0.16 0.10 0.01 -0.55 8.46 7.86 9rubB1 ARG 205 HA -0.50 0.10 0.36 -0.75 4.34 3.55 9rubB1 ARG 205 HB2 -0.18 -0.05 0.13 -0.04 1.90 1.77 9rubB1 ARG 205 HB3 -0.07 0.03 -0.02 -0.04 1.80 1.69 9rubB1 ARG 205 HG2 -0.11 0.02 0.01 -0.04 1.67 1.55 9rubB1 ARG 205 HG3 -0.23 0.04 0.04 -0.04 1.67 1.48 9rubB1 ARG 205 HD2 -0.70 0.06 0.03 -0.04 3.22 2.57 9rubB1 ARG 205 HD3 -0.54 -0.06 0.06 -0.04 3.22 2.63 9rubB1 ASP 206 H -0.01 0.09 -0.34 -0.55 8.40 7.60 9rubB1 ASP 206 HA 0.07 0.12 0.58 -0.75 4.63 4.65 9rubB1 ASP 206 HB2 0.01 0.09 -0.10 -0.04 2.71 2.67 9rubB1 ASP 206 HB3 0.03 -0.03 0.01 -0.04 2.70 2.67 9rubB1 THR 207 H 0.04 0.45 -0.07 -0.55 8.28 8.16 9rubB1 THR 207 HA 0.10 0.03 0.67 -0.75 4.39 4.43 9rubB1 THR 207 HB 0.01 0.02 0.08 -0.04 4.32 4.39 9rubB1 THR 207 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 9rubB1 ILE 208 H 0.15 0.54 0.09 -0.55 8.25 8.47 9rubB1 ILE 208 HA 0.23 -0.01 0.22 -0.75 4.18 3.87 9rubB1 ILE 208 HB 0.30 0.26 0.10 -0.04 1.89 2.51 9rubB1 ILE 208 HG12 0.24 -0.07 -0.03 -0.04 1.49 1.59 9rubB1 ILE 208 HG13 0.22 -0.01 0.00 -0.04 1.21 1.39 9rubB1 ILE 208 HG23 0.43 0.00 -0.13 -0.04 0.93 1.18 9rubB1 ILE 208 HD13 0.35 0.00 -0.05 -0.04 0.88 1.14 9rubB1 ALA 209 H 0.15 0.11 -0.69 -0.55 8.40 7.43 9rubB1 ALA 209 HA 0.03 0.14 0.52 -0.75 4.34 4.27 9rubB1 ALA 209 HB3 0.08 0.03 0.12 -0.04 1.41 1.60 9rubB1 LEU 210 H 0.06 0.31 -0.14 -0.55 8.37 8.05 9rubB1 LEU 210 HA -0.01 -0.04 0.38 -0.75 4.35 3.92 9rubB1 LEU 210 HB2 0.06 0.28 0.21 -0.04 1.64 2.15 9rubB1 LEU 210 HB3 0.05 -0.02 0.00 -0.04 1.64 1.63 9rubB1 LEU 210 HG 0.01 -0.05 0.07 -0.04 1.64 1.62 9rubB1 LEU 210 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 9rubB1 LEU 210 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 9rubB1 VAL 211 H 0.03 0.24 -0.65 -0.55 8.24 7.31 9rubB1 VAL 211 HA -0.03 0.14 0.69 -0.75 4.13 4.17 9rubB1 VAL 211 HB -0.00 0.03 -0.13 -0.04 2.12 1.98 9rubB1 VAL 211 HG13 -0.59 0.02 -0.32 -0.04 0.97 0.03 9rubB1 VAL 211 HG23 0.13 0.01 -0.21 -0.04 0.95 0.83 9rubB1 ALA 212 H -0.20 0.28 -0.16 -0.55 8.40 7.77 9rubB1 ALA 212 HA -1.36 0.06 0.33 -0.75 4.34 2.62 9rubB1 ALA 212 HB3 -0.57 0.09 0.09 -0.04 1.41 0.99 9rubB1 ASP 213 H -0.16 0.33 -0.27 -0.55 8.40 7.75 9rubB1 ASP 213 HA -0.12 0.08 0.42 -0.75 4.63 4.26 9rubB1 ASP 213 HB2 -0.07 0.06 0.06 -0.04 2.71 2.71 9rubB1 ASP 213 HB3 -0.05 0.05 0.09 -0.04 2.70 2.74 9rubB1 ALA 214 H -0.01 0.42 -0.12 -0.55 8.40 8.14 9rubB1 ALA 214 HA 0.11 -0.09 0.23 -0.75 4.34 3.84 9rubB1 ALA 214 HB3 0.11 -0.01 0.13 -0.04 1.41 1.60 9rubB1 MET 215 H -0.07 0.14 -1.17 -0.55 8.47 6.82 9rubB1 MET 215 HA -0.34 0.06 0.57 -0.75 4.52 4.05 9rubB1 MET 215 HB2 -0.41 -0.01 -0.01 -0.04 2.15 1.68 9rubB1 MET 215 HB3 -0.33 0.36 0.17 -0.04 2.03 2.18 9rubB1 MET 215 HG2 -0.37 -0.01 -0.09 -0.04 2.63 2.12 9rubB1 MET 215 HG3 -0.56 -0.07 -0.07 -0.04 2.56 1.82 9rubB1 MET 215 HE3 -0.71 0.01 -0.31 -0.04 2.10 1.04 9rubB1 ARG 216 H -0.16 0.37 0.26 -0.55 8.46 8.37 9rubB1 ARG 216 HA -0.14 0.06 0.37 -0.75 4.34 3.88 9rubB1 ARG 216 HB2 -0.08 0.01 0.25 -0.04 1.90 2.04 9rubB1 ARG 216 HB3 -0.08 -0.04 0.04 -0.04 1.80 1.68 9rubB1 ARG 216 HG2 -0.17 -0.00 0.11 -0.04 1.67 1.56 9rubB1 ARG 216 HG3 -0.19 0.24 0.24 -0.04 1.67 1.92 9rubB1 ARG 216 HD2 -0.10 -0.05 0.05 -0.04 3.22 3.07 9rubB1 ARG 216 HD3 -0.09 -0.03 0.04 -0.04 3.22 3.09 9rubB1 ARG 217 H 0.01 0.33 -0.08 -0.55 8.46 8.17 9rubB1 ARG 217 HA 0.03 0.05 0.38 -0.75 4.34 4.04 9rubB1 ARG 217 HB2 0.28 0.04 -0.04 -0.04 1.90 2.14 9rubB1 ARG 217 HB3 0.14 -0.00 0.00 -0.04 1.80 1.90 9rubB1 ARG 217 HG2 0.01 -0.00 -0.04 -0.04 1.67 1.60 9rubB1 ARG 217 HG3 0.03 0.05 -0.15 -0.04 1.67 1.56 9rubB1 ARG 217 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.12 9rubB1 ARG 217 HD3 -0.04 -0.03 -0.09 -0.04 3.22 3.02 9rubB1 ALA 218 H 0.10 0.25 -0.45 -0.55 8.40 7.75 9rubB1 ALA 218 HA -0.08 -0.05 0.23 -0.75 4.34 3.69 9rubB1 ALA 218 HB3 0.04 0.03 0.01 -0.04 1.41 1.45 9rubB1 GLN 219 H -0.09 0.36 -0.34 -0.55 8.47 7.85 9rubB1 GLN 219 HA -0.09 0.31 0.39 -0.75 4.36 4.22 9rubB1 GLN 219 HB2 -0.11 -0.00 0.11 -0.04 2.15 2.11 9rubB1 GLN 219 HB3 -0.09 -0.01 -0.07 -0.04 2.02 1.81 9rubB1 GLN 219 HG2 -0.24 0.02 0.01 -0.04 2.40 2.15 9rubB1 GLN 219 HG3 -0.24 0.18 -0.18 -0.04 2.39 2.12 9rubB1 GLN 219 HE21 -0.47 -0.01 -0.01 -0.04 6.97 6.45 9rubB1 GLN 219 HE22 -0.22 -0.04 -0.05 -0.04 7.69 7.34 9rubB1 ASP 220 H -0.04 0.47 -0.06 -0.55 8.40 8.21 9rubB1 ASP 220 HA -0.02 0.01 0.40 -0.75 4.63 4.27 9rubB1 ASP 220 HB2 -0.01 0.24 0.28 -0.04 2.71 3.18 9rubB1 ASP 220 HB3 -0.00 -0.08 -0.01 -0.04 2.70 2.56 9rubB1 GLU 221 H -0.01 0.42 -0.07 -0.55 8.60 8.40 9rubB1 GLU 221 HA 0.00 0.02 0.48 -0.75 4.29 4.04 9rubB1 GLU 221 HB2 -0.03 0.11 -0.11 -0.04 2.09 2.02 9rubB1 GLU 221 HB3 0.00 -0.07 0.04 -0.04 1.99 1.92 9rubB1 GLU 221 HG2 0.03 -0.09 0.01 -0.04 2.34 2.25 9rubB1 GLU 221 HG3 0.01 0.41 0.03 -0.04 2.34 2.76 9rubB1 THR 222 H -0.02 0.24 -0.56 -0.55 8.28 7.40 9rubB1 THR 222 HA -0.00 0.07 0.74 -0.75 4.39 4.44 9rubB1 THR 222 HB -0.02 0.30 0.11 -0.04 4.32 4.67 9rubB1 THR 222 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 9rubB1 GLY 223 H -0.01 0.36 0.00 -0.55 8.43 8.24 9rubB1 GLY 223 HA2 -0.01 -0.05 0.37 -0.51 4.01 3.82 9rubB1 GLY 223 HA3 -0.00 -0.02 0.33 -0.51 4.01 3.81 9rubB1 GLU 224 H 0.00 0.29 -0.96 -0.55 8.60 7.38 9rubB1 GLU 224 HA 0.02 -0.01 0.53 -0.75 4.29 4.08 9rubB1 GLU 224 HB2 0.01 0.03 0.01 -0.04 2.09 2.11 9rubB1 GLU 224 HB3 0.03 0.09 -0.07 -0.04 1.99 2.00 9rubB1 GLU 224 HG2 0.04 0.00 0.06 -0.04 2.34 2.39 9rubB1 GLU 224 HG3 0.02 -0.03 0.01 -0.04 2.34 2.31 9rubB1 ALA 225 H 0.03 0.12 0.15 -0.55 8.40 8.16 9rubB1 ALA 225 HA 0.02 0.03 0.59 -0.75 4.34 4.23 9rubB1 ALA 225 HB3 0.15 0.02 0.13 -0.04 1.41 1.66 9rubB1 LYS 226 H -0.00 0.11 0.20 -0.55 8.42 8.18 9rubB1 LYS 226 HA -0.08 0.24 0.89 -0.75 4.32 4.61 9rubB1 LYS 226 HB2 -0.75 -0.06 0.07 -0.04 1.87 1.08 9rubB1 LYS 226 HB3 -1.70 -0.07 0.01 -0.04 1.79 -0.01 9rubB1 LYS 226 HG2 -0.31 0.05 -0.21 -0.04 1.46 0.95 9rubB1 LYS 226 HG3 -0.72 -0.13 -0.03 -0.04 1.46 0.55 9rubB1 LYS 226 HD2 0.16 -0.04 0.20 -0.04 1.69 1.97 9rubB1 LYS 226 HD3 -0.03 0.27 0.06 -0.04 1.68 1.94 9rubB1 LYS 226 HE2 -0.01 0.02 -0.34 -0.04 2.99 2.62 9rubB1 LYS 226 HE3 0.02 0.00 -0.07 -0.04 2.99 2.91 9rubB1 LEU 227 H 0.22 0.80 0.37 -0.55 8.37 9.22 9rubB1 LEU 227 HA 0.21 0.35 1.08 -0.75 4.35 5.23 9rubB1 LEU 227 HB2 0.44 0.14 0.23 -0.04 1.64 2.40 9rubB1 LEU 227 HB3 0.57 -0.13 -0.09 -0.04 1.64 1.96 9rubB1 LEU 227 HG 0.10 -0.09 -0.10 -0.04 1.64 1.51 9rubB1 LEU 227 HD13 -0.01 0.04 -0.10 -0.04 0.93 0.83 9rubB1 LEU 227 HD23 0.08 -0.00 -0.13 -0.04 0.89 0.79 9rubB1 PHE 228 H 0.35 0.52 0.27 -0.55 8.34 8.92 9rubB1 PHE 228 HA 0.10 0.28 1.18 -0.75 4.62 5.43 9rubB1 PHE 228 HB2 0.83 -0.02 -0.13 -0.04 3.15 3.79 9rubB1 PHE 228 HB3 0.28 -0.00 0.04 -0.04 3.06 3.33 9rubB1 PHE 228 HD2 0.07 -0.05 -0.18 -0.04 7.28 7.09 9rubB1 PHE 228 HE2 0.10 -0.12 -0.22 -0.04 7.38 7.10 9rubB1 PHE 228 HZ 0.27 -0.11 -0.16 -0.04 7.32 7.28 9rubB1 SER 229 H -0.87 0.68 0.47 -0.55 8.46 8.20 9rubB1 SER 229 HA -0.13 0.23 1.24 -0.75 4.49 5.09 9rubB1 SER 229 HB2 -0.16 -0.09 0.07 -0.04 3.95 3.72 9rubB1 SER 229 HB3 -0.10 -0.02 0.02 -0.04 3.93 3.80 9rubB1 ALA 230 H -0.09 0.50 0.29 -0.55 8.40 8.55 9rubB1 ALA 230 HA -0.06 0.15 0.83 -0.75 4.34 4.50 9rubB1 ALA 230 HB3 0.08 -0.00 -0.01 -0.04 1.41 1.44 9rubB1 ASN 231 H -0.04 0.23 0.18 -0.55 8.53 8.36 9rubB1 ASN 231 HA -0.02 0.01 0.59 -0.75 4.76 4.58 9rubB1 ASN 231 HB2 -0.04 -0.02 0.02 -0.04 2.88 2.80 9rubB1 ASN 231 HB3 -0.03 0.05 0.22 -0.04 2.79 2.99 9rubB1 ASN 231 HD21 -0.02 -0.10 0.01 -0.04 7.03 6.87 9rubB1 ASN 231 HD22 -0.02 -0.15 -0.03 -0.04 7.74 7.49 9rubB1 ILE 232 H 0.01 0.64 0.34 -0.55 8.25 8.70 9rubB1 ILE 232 HA 0.03 0.17 0.84 -0.75 4.18 4.46 9rubB1 ILE 232 HB 0.08 -0.03 0.26 -0.04 1.89 2.16 9rubB1 ILE 232 HG12 0.05 0.03 0.02 -0.04 1.49 1.55 9rubB1 ILE 232 HG13 0.07 -0.02 -0.11 -0.04 1.21 1.11 9rubB1 ILE 232 HG23 0.03 0.03 -0.22 -0.04 0.93 0.73 9rubB1 ILE 232 HD13 0.22 0.03 0.06 -0.04 0.88 1.14 9rubB1 THR 233 H -0.00 0.16 -0.06 -0.55 8.28 7.83 9rubB1 THR 233 HA -0.01 -0.05 0.47 -0.75 4.39 4.04 9rubB1 THR 233 HB -0.02 0.10 0.09 -0.04 4.32 4.45 9rubB1 THR 233 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.07 9rubB1 ALA 234 H 0.00 0.27 0.27 -0.55 8.40 8.40 9rubB1 ALA 234 HA 0.01 0.05 0.44 -0.75 4.34 4.08 9rubB1 ALA 234 HB3 0.03 0.01 -0.09 -0.04 1.41 1.32 9rubB1 ASP 235 H 0.01 -0.01 0.15 -0.55 8.40 8.00 9rubB1 ASP 235 HA -0.01 0.19 0.67 -0.75 4.63 4.73 9rubB1 ASP 235 HB2 -0.00 -0.15 0.22 -0.04 2.71 2.74 9rubB1 ASP 235 HB3 -0.01 0.04 0.02 -0.04 2.70 2.71 9rubB1 ASP 236 H 0.01 0.04 0.18 -0.55 8.40 8.08 9rubB1 ASP 236 HA -0.00 0.24 0.50 -0.75 4.63 4.61 9rubB1 ASP 236 HB2 -0.00 0.10 0.15 -0.04 2.71 2.91 9rubB1 ASP 236 HB3 0.03 -0.07 0.20 -0.04 2.70 2.81 9rubB1 PRO 237 HA 0.08 0.07 0.32 -0.51 4.44 4.39 9rubB1 PRO 237 HB2 0.17 0.06 0.11 -0.04 2.28 2.58 9rubB1 PRO 237 HB3 0.06 0.12 0.11 -0.04 2.02 2.27 9rubB1 PRO 237 HG2 0.07 0.01 0.04 -0.04 2.03 2.10 9rubB1 PRO 237 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 9rubB1 PRO 237 HD2 -0.02 0.00 0.25 -0.04 3.68 3.88 9rubB1 PRO 237 HD3 0.01 0.40 0.32 -0.04 3.65 4.35 9rubB1 PHE 238 H 0.22 0.04 -0.62 -0.55 8.34 7.43 9rubB1 PHE 238 HA -0.01 0.32 1.09 -0.75 4.62 5.27 9rubB1 PHE 238 HB2 -0.00 -0.03 -0.01 -0.04 3.15 3.06 9rubB1 PHE 238 HB3 0.00 0.03 0.11 -0.04 3.06 3.17 9rubB1 PHE 238 HD2 -0.01 -0.06 -0.34 -0.04 7.28 6.83 9rubB1 PHE 238 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.32 9rubB1 PHE 238 HZ -0.02 0.03 -0.01 -0.04 7.32 7.28 9rubB1 GLU 239 H 0.12 0.39 0.02 -0.55 8.60 8.59 9rubB1 GLU 239 HA 0.08 0.16 0.59 -0.75 4.29 4.36 9rubB1 GLU 239 HB2 0.05 0.01 0.09 -0.04 2.09 2.20 9rubB1 GLU 239 HB3 0.06 0.07 0.19 -0.04 1.99 2.27 9rubB1 GLU 239 HG2 0.02 -0.07 0.00 -0.04 2.34 2.26 9rubB1 GLU 239 HG3 0.04 0.11 -0.39 -0.04 2.34 2.05 9rubB1 ILE 240 H 0.08 0.15 0.02 -0.55 8.25 7.94 9rubB1 ILE 240 HA 0.07 0.34 0.41 -0.75 4.18 4.25 9rubB1 ILE 240 HB 0.05 -0.03 0.05 -0.04 1.89 1.93 9rubB1 ILE 240 HG12 0.04 0.32 0.13 -0.04 1.49 1.94 9rubB1 ILE 240 HG13 0.04 -0.17 -0.03 -0.04 1.21 1.00 9rubB1 ILE 240 HG23 0.04 0.03 -0.23 -0.04 0.93 0.73 9rubB1 ILE 240 HD13 0.01 0.02 -0.05 -0.04 0.88 0.81 9rubB1 ILE 241 H 0.03 0.15 -0.35 -0.55 8.25 7.53 9rubB1 ILE 241 HA 0.08 0.15 0.41 -0.75 4.18 4.07 9rubB1 ILE 241 HB -0.15 -0.03 0.06 -0.04 1.89 1.73 9rubB1 ILE 241 HG12 -0.38 0.06 0.02 -0.04 1.49 1.15 9rubB1 ILE 241 HG13 -0.19 -0.05 -0.01 -0.04 1.21 0.93 9rubB1 ILE 241 HG23 -0.13 0.01 -0.15 -0.04 0.93 0.63 9rubB1 ILE 241 HD13 -0.34 0.05 0.10 -0.04 0.88 0.65 9rubB1 ALA 242 H 0.07 0.14 -0.53 -0.55 8.40 7.53 9rubB1 ALA 242 HA 0.10 0.07 0.31 -0.75 4.34 4.07 9rubB1 ALA 242 HB3 0.07 -0.00 0.11 -0.04 1.41 1.54 9rubB1 ARG 243 H 0.12 0.30 -0.78 -0.55 8.46 7.55 9rubB1 ARG 243 HA 0.10 0.00 0.57 -0.75 4.34 4.26 9rubB1 ARG 243 HB2 0.09 0.25 0.24 -0.04 1.90 2.44 9rubB1 ARG 243 HB3 0.07 -0.02 0.12 -0.04 1.80 1.93 9rubB1 ARG 243 HG2 0.02 -0.12 0.03 -0.04 1.67 1.56 9rubB1 ARG 243 HG3 0.04 0.07 -0.03 -0.04 1.67 1.71 9rubB1 ARG 243 HD2 0.03 0.09 -0.21 -0.04 3.22 3.09 9rubB1 ARG 243 HD3 0.03 0.09 0.06 -0.04 3.22 3.36 9rubB1 GLY 244 H 0.15 0.42 0.08 -0.55 8.43 8.53 9rubB1 GLY 244 HA2 -0.15 -0.02 0.28 -0.51 4.01 3.60 9rubB1 GLY 244 HA3 -0.10 0.13 0.33 -0.51 4.01 3.86 9rubB1 GLU 245 H 0.27 0.69 -0.12 -0.55 8.60 8.89 9rubB1 GLU 245 HA 0.04 0.03 0.21 -0.75 4.29 3.81 9rubB1 GLU 245 HB2 0.13 -0.02 -0.05 -0.04 2.09 2.10 9rubB1 GLU 245 HB3 0.09 -0.04 0.00 -0.04 1.99 2.00 9rubB1 GLU 245 HG2 0.19 0.00 0.00 -0.04 2.34 2.49 9rubB1 GLU 245 HG3 0.27 0.08 -0.01 -0.04 2.34 2.63 9rubB1 TYR 246 H 0.18 0.36 -0.55 -0.55 8.29 7.73 9rubB1 TYR 246 HA 0.04 -0.00 0.40 -0.75 4.56 4.24 9rubB1 TYR 246 HB2 0.04 0.16 0.22 -0.04 3.06 3.43 9rubB1 TYR 246 HB3 0.04 0.05 0.28 -0.04 2.98 3.31 9rubB1 TYR 246 HD2 0.05 -0.01 -0.01 -0.04 7.15 7.14 9rubB1 TYR 246 HE2 0.05 0.00 -0.04 -0.04 6.85 6.82 9rubB1 VAL 247 H 0.23 0.32 -0.01 -0.55 8.24 8.22 9rubB1 VAL 247 HA 0.03 -0.03 0.25 -0.75 4.13 3.62 9rubB1 VAL 247 HB 0.01 0.12 -0.09 -0.04 2.12 2.12 9rubB1 VAL 247 HG13 -0.19 0.01 -0.20 -0.04 0.97 0.55 9rubB1 VAL 247 HG23 0.20 -0.02 -0.05 -0.04 0.95 1.04 9rubB1 LEU 248 H -0.11 0.63 -0.33 -0.55 8.37 8.02 9rubB1 LEU 248 HA -0.08 0.07 0.57 -0.75 4.35 4.16 9rubB1 LEU 248 HB2 -0.13 0.07 0.01 -0.04 1.64 1.54 9rubB1 LEU 248 HB3 -0.08 -0.05 0.08 -0.04 1.64 1.55 9rubB1 LEU 248 HG -0.38 0.08 -0.01 -0.04 1.64 1.29 9rubB1 LEU 248 HD13 -0.31 -0.02 -0.06 -0.04 0.93 0.50 9rubB1 LEU 248 HD23 -0.16 -0.01 -0.00 -0.04 0.89 0.68 9rubB1 GLU 249 H -0.08 0.84 0.04 -0.55 8.60 8.85 9rubB1 GLU 249 HA -0.01 0.14 0.91 -0.75 4.29 4.57 9rubB1 GLU 249 HB2 -0.02 -0.09 0.20 -0.04 2.09 2.14 9rubB1 GLU 249 HB3 -0.02 0.14 0.18 -0.04 1.99 2.25 9rubB1 GLU 249 HG2 -0.10 0.05 0.00 -0.04 2.34 2.25 9rubB1 GLU 249 HG3 -0.03 -0.11 0.02 -0.04 2.34 2.18 9rubB1 THR 250 H -0.10 0.33 -0.27 -0.55 8.28 7.69 9rubB1 THR 250 HA -0.12 0.08 0.59 -0.75 4.39 4.19 9rubB1 THR 250 HB -0.31 0.07 -0.13 -0.04 4.32 3.91 9rubB1 THR 250 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.99 9rubB1 PHE 251 H 0.21 0.20 -0.29 -0.55 8.34 7.91 9rubB1 PHE 251 HA -0.07 0.08 0.52 -0.75 4.62 4.40 9rubB1 PHE 251 HB2 -0.03 0.13 0.11 -0.04 3.15 3.32 9rubB1 PHE 251 HB3 -0.03 -0.12 -0.40 -0.04 3.06 2.47 9rubB1 PHE 251 HD2 -0.03 0.07 -0.13 -0.04 7.28 7.15 9rubB1 PHE 251 HE2 0.04 -0.00 -0.07 -0.04 7.38 7.31 9rubB1 PHE 251 HZ -0.20 -0.08 -0.22 -0.04 7.32 6.77 9rubB1 GLY 252 H 0.04 0.07 -0.61 -0.55 8.43 7.38 9rubB1 GLY 252 HA2 -0.00 0.14 0.25 -0.51 4.01 3.89 9rubB1 GLY 252 HA3 -0.03 -0.03 0.36 -0.51 4.01 3.81 9rubB1 GLU 253 H -0.02 0.16 0.24 -0.55 8.60 8.43 9rubB1 GLU 253 HA 0.02 0.05 0.39 -0.75 4.29 3.99 9rubB1 GLU 253 HB2 -0.01 0.03 0.15 -0.04 2.09 2.23 9rubB1 GLU 253 HB3 -0.01 -0.03 0.18 -0.04 1.99 2.08 9rubB1 GLU 253 HG2 -0.04 0.04 0.01 -0.04 2.34 2.31 9rubB1 GLU 253 HG3 -0.03 -0.02 0.07 -0.04 2.34 2.32 9rubB1 ASN 254 H -0.02 0.51 -0.36 -0.55 8.53 8.11 9rubB1 ASN 254 HA -0.14 0.08 0.54 -0.75 4.76 4.48 9rubB1 ASN 254 HB2 -0.13 0.50 0.21 -0.04 2.88 3.42 9rubB1 ASN 254 HB3 -0.06 -0.05 0.11 -0.04 2.79 2.75 9rubB1 ASN 254 HD21 -0.26 -0.07 -0.00 -0.04 7.03 6.66 9rubB1 ASN 254 HD22 -0.30 0.11 0.09 -0.04 7.74 7.60 9rubB1 ALA 255 H 0.10 0.56 -0.43 -0.55 8.40 8.08 9rubB1 ALA 255 HA 0.12 -0.01 0.31 -0.75 4.34 4.00 9rubB1 ALA 255 HB3 0.04 0.05 0.14 -0.04 1.41 1.60 9rubB1 SER 256 H 0.15 0.20 -0.22 -0.55 8.46 8.05 9rubB1 SER 256 HA 0.05 0.04 0.23 -0.75 4.49 4.05 9rubB1 SER 256 HB2 -0.04 0.07 -0.25 -0.04 3.95 3.69 9rubB1 SER 256 HB3 0.00 0.01 0.07 -0.04 3.93 3.98 9rubB1 HIS 257 H 0.33 0.37 -0.39 -0.55 8.41 8.18 9rubB1 HIS 257 HA 0.04 0.09 0.67 -0.75 4.63 4.68 9rubB1 HIS 257 HB2 0.12 0.27 0.14 -0.04 3.26 3.75 9rubB1 HIS 257 HB3 0.04 0.08 0.33 -0.04 3.20 3.61 9rubB1 HIS 257 HD2 0.02 -0.15 -0.04 -0.04 6.97 6.76 9rubB1 HIS 257 HE1 -0.05 -0.05 0.07 -0.04 7.75 7.68 9rubB1 VAL 258 H 0.07 0.40 -0.21 -0.55 8.24 7.95 9rubB1 VAL 258 HA 0.06 0.27 1.13 -0.75 4.13 4.84 9rubB1 VAL 258 HB -0.14 -0.04 -0.02 -0.04 2.12 1.87 9rubB1 VAL 258 HG13 -0.18 -0.01 0.02 -0.04 0.97 0.76 9rubB1 VAL 258 HG23 -0.40 0.04 -0.04 -0.04 0.95 0.51 9rubB1 ALA 259 H 0.04 0.90 0.44 -0.55 8.40 9.24 9rubB1 ALA 259 HA 0.20 0.11 0.80 -0.75 4.34 4.70 9rubB1 ALA 259 HB3 0.33 -0.01 -0.10 -0.04 1.41 1.59 9rubB1 LEU 260 H 0.12 0.42 0.18 -0.55 8.37 8.54 9rubB1 LEU 260 HA 0.01 0.20 0.76 -0.75 4.35 4.57 9rubB1 LEU 260 HB2 0.08 -0.01 0.09 -0.04 1.64 1.75 9rubB1 LEU 260 HB3 0.06 -0.03 -0.00 -0.04 1.64 1.62 9rubB1 LEU 260 HG -0.03 0.00 -0.06 -0.04 1.64 1.51 9rubB1 LEU 260 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 9rubB1 LEU 260 HD23 -0.17 -0.00 -0.05 -0.04 0.89 0.62 9rubB1 LEU 261 H 0.01 0.75 0.07 -0.55 8.37 8.66 9rubB1 LEU 261 HA 0.01 0.20 0.86 -0.75 4.35 4.67 9rubB1 LEU 261 HB2 -0.02 0.02 -0.19 -0.04 1.64 1.41 9rubB1 LEU 261 HB3 -0.04 0.06 -0.26 -0.04 1.64 1.36 9rubB1 LEU 261 HG -0.12 -0.07 -0.19 -0.04 1.64 1.23 9rubB1 LEU 261 HD13 -0.41 -0.02 -0.14 -0.04 0.93 0.32 9rubB1 LEU 261 HD23 -0.05 0.00 -0.16 -0.04 0.89 0.64 9rubB1 VAL 262 H -0.02 0.64 0.27 -0.55 8.24 8.58 9rubB1 VAL 262 HA -0.05 -0.10 0.50 -0.75 4.13 3.73 9rubB1 VAL 262 HB -0.03 0.14 -0.03 -0.04 2.12 2.16 9rubB1 VAL 262 HG13 -0.10 -0.02 -0.25 -0.04 0.97 0.56 9rubB1 VAL 262 HG23 0.01 0.01 -0.39 -0.04 0.95 0.55 9rubB1 ASP 263 H -0.07 0.20 -0.02 -0.55 8.40 7.97 9rubB1 ASP 263 HA -0.08 0.67 0.86 -0.75 4.63 5.33 9rubB1 ASP 263 HB2 -0.14 -0.02 -0.06 -0.04 2.71 2.44 9rubB1 ASP 263 HB3 -0.07 0.03 0.10 -0.04 2.70 2.72 9rubB1 GLY 264 H -0.37 0.54 -0.17 -0.55 8.43 7.89 9rubB1 GLY 264 HA2 -0.22 -0.03 0.26 -0.51 4.01 3.50 9rubB1 GLY 264 HA3 -0.75 0.12 0.17 -0.51 4.01 3.04 9rubB1 TYR 265 H 0.13 0.22 -0.35 -0.55 8.29 7.74 9rubB1 TYR 265 HA 0.15 0.15 0.58 -0.75 4.56 4.68 9rubB1 TYR 265 HB2 0.29 -0.05 -0.03 -0.04 3.06 3.23 9rubB1 TYR 265 HB3 0.08 0.18 -0.02 -0.04 2.98 3.18 9rubB1 TYR 265 HD2 -0.16 -0.01 -0.22 -0.04 7.15 6.71 9rubB1 TYR 265 HE2 -0.10 0.03 -0.04 -0.04 6.85 6.69 9rubB1 VAL 266 H 0.12 0.19 0.01 -0.55 8.24 8.01 9rubB1 VAL 266 HA -0.01 0.21 0.61 -0.75 4.13 4.19 9rubB1 VAL 266 HB 0.05 0.05 0.18 -0.04 2.12 2.36 9rubB1 VAL 266 HG13 0.15 0.03 0.07 -0.04 0.97 1.18 9rubB1 VAL 266 HG23 -0.00 0.03 -0.01 -0.04 0.95 0.92 9rubB1 ALA 267 H -0.05 -0.23 -0.26 -0.55 8.40 7.31 9rubB1 ALA 267 HA -0.03 0.17 0.78 -0.75 4.34 4.50 9rubB1 ALA 267 HB3 -0.04 0.02 0.00 -0.04 1.41 1.35 9rubB1 GLY 268 H -0.07 -0.16 -0.15 -0.55 8.43 7.49 9rubB1 GLY 268 HA2 -0.07 0.16 0.41 -0.51 4.01 4.01 9rubB1 GLY 268 HA3 -0.05 0.13 0.34 -0.51 4.01 3.92 9rubB1 ALA 269 H -0.01 0.23 0.16 -0.55 8.40 8.23 9rubB1 ALA 269 HA -0.00 0.03 0.30 -0.75 4.34 3.91 9rubB1 ALA 269 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 9rubB1 ALA 270 H -0.02 0.10 -0.64 -0.55 8.40 7.30 9rubB1 ALA 270 HA -0.00 0.08 0.55 -0.75 4.34 4.22 9rubB1 ALA 270 HB3 -0.00 0.02 0.02 -0.04 1.41 1.41 9rubB1 ALA 271 H -0.04 0.97 0.20 -0.55 8.40 8.99 9rubB1 ALA 271 HA -0.01 0.11 0.51 -0.75 4.34 4.20 9rubB1 ALA 271 HB3 -0.04 0.00 0.05 -0.04 1.41 1.38 9rubB1 ILE 272 H -0.08 0.19 -0.14 -0.55 8.25 7.66 9rubB1 ILE 272 HA -0.06 0.02 0.18 -0.75 4.18 3.56 9rubB1 ILE 272 HB -0.05 0.05 -0.13 -0.04 1.89 1.72 9rubB1 ILE 272 HG12 -0.23 -0.13 -0.06 -0.04 1.49 1.02 9rubB1 ILE 272 HG13 -0.29 0.03 -0.11 -0.04 1.21 0.80 9rubB1 ILE 272 HG23 0.01 0.04 -0.38 -0.04 0.93 0.56 9rubB1 ILE 272 HD13 -0.48 0.01 -0.09 -0.04 0.88 0.27 9rubB1 THR 273 H -0.01 0.16 -0.60 -0.55 8.28 7.28 9rubB1 THR 273 HA 0.00 0.12 0.44 -0.75 4.39 4.20 9rubB1 THR 273 HB 0.00 -0.04 0.13 -0.04 4.32 4.38 9rubB1 THR 273 HG23 0.00 -0.00 0.11 -0.04 1.22 1.29 9rubB1 THR 274 H -0.02 0.41 -0.57 -0.55 8.28 7.55 9rubB1 THR 274 HA -0.06 0.10 0.68 -0.75 4.39 4.35 9rubB1 THR 274 HB -0.02 0.00 0.16 -0.04 4.32 4.43 9rubB1 THR 274 HG23 -0.07 -0.02 0.03 -0.04 1.22 1.11 9rubB1 ALA 275 H -0.01 0.27 -0.10 -0.55 8.40 8.01 9rubB1 ALA 275 HA 0.13 -0.04 0.31 -0.75 4.34 3.99 9rubB1 ALA 275 HB3 0.04 0.02 -0.01 -0.04 1.41 1.41 9rubB1 ARG 276 H -0.00 0.26 -0.23 -0.55 8.46 7.94 9rubB1 ARG 276 HA 0.01 0.15 0.26 -0.75 4.34 4.01 9rubB1 ARG 276 HB2 -0.00 0.03 0.08 -0.04 1.90 1.96 9rubB1 ARG 276 HB3 -0.00 -0.04 0.09 -0.04 1.80 1.81 9rubB1 ARG 276 HG2 0.01 0.11 0.14 -0.04 1.67 1.89 9rubB1 ARG 276 HG3 -0.00 -0.29 0.17 -0.04 1.67 1.51 9rubB1 ARG 276 HD2 -0.01 -0.07 0.11 -0.04 3.22 3.21 9rubB1 ARG 276 HD3 -0.02 0.31 0.21 -0.04 3.22 3.68 9rubB1 ARG 277 H -0.01 0.15 0.00 -0.55 8.46 8.05 9rubB1 ARG 277 HA -0.03 -0.02 0.36 -0.75 4.34 3.90 9rubB1 ARG 277 HB2 -0.02 -0.04 0.15 -0.04 1.90 1.95 9rubB1 ARG 277 HB3 -0.04 0.38 0.01 -0.04 1.80 2.11 9rubB1 ARG 277 HG2 -0.03 -0.02 0.04 -0.04 1.67 1.63 9rubB1 ARG 277 HG3 -0.05 -0.01 -0.04 -0.04 1.67 1.53 9rubB1 ARG 277 HD2 -0.02 -0.09 0.03 -0.04 3.22 3.10 9rubB1 ARG 277 HD3 -0.02 0.01 0.06 -0.04 3.22 3.22 9rubB1 ARG 278 H -0.16 0.55 0.10 -0.55 8.46 8.39 9rubB1 ARG 278 HA -0.19 -0.02 0.75 -0.75 4.34 4.12 9rubB1 ARG 278 HB2 -0.32 -0.16 0.11 -0.04 1.90 1.49 9rubB1 ARG 278 HB3 -0.47 0.51 0.24 -0.04 1.80 2.04 9rubB1 ARG 278 HG2 -0.98 -0.15 -0.02 -0.04 1.67 0.47 9rubB1 ARG 278 HG3 -1.78 0.05 -0.35 -0.04 1.67 -0.46 9rubB1 ARG 278 HD2 -0.29 0.08 0.16 -0.04 3.22 3.13 9rubB1 ARG 278 HD3 -0.32 -0.06 0.05 -0.04 3.22 2.85 9rubB1 PHE 279 H -0.10 0.85 0.11 -0.55 8.34 8.64 9rubB1 PHE 279 HA -0.00 0.04 0.89 -0.75 4.62 4.80 9rubB1 PHE 279 HB2 -0.00 0.19 0.30 -0.04 3.15 3.61 9rubB1 PHE 279 HB3 0.01 -0.17 0.13 -0.04 3.06 2.98 9rubB1 PHE 279 HD2 -0.00 0.04 -0.00 -0.04 7.28 7.27 9rubB1 PHE 279 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.28 9rubB1 PHE 279 HZ -0.00 0.04 0.09 -0.04 7.32 7.41 9rubB1 PRO 280 HA 0.04 0.12 0.50 -0.51 4.44 4.58 9rubB1 PRO 280 HB2 0.02 0.02 -0.10 -0.04 2.28 2.18 9rubB1 PRO 280 HB3 0.01 0.03 -0.03 -0.04 2.02 1.99 9rubB1 PRO 280 HG2 0.02 -0.00 -0.07 -0.04 2.03 1.94 9rubB1 PRO 280 HG3 0.00 0.16 -0.33 -0.04 2.03 1.82 9rubB1 PRO 280 HD2 0.07 -0.05 0.07 -0.04 3.68 3.73 9rubB1 PRO 280 HD3 0.04 0.47 -0.57 -0.04 3.65 3.54 9rubB1 ASP 281 H 0.08 0.06 -0.14 -0.55 8.40 7.85 9rubB1 ASP 281 HA 0.04 0.06 0.38 -0.75 4.63 4.35 9rubB1 ASP 281 HB2 0.06 -0.04 0.07 -0.04 2.71 2.76 9rubB1 ASP 281 HB3 0.04 0.01 0.03 -0.04 2.70 2.73 9rubB1 ASN 282 H 0.08 -0.04 -0.21 -0.55 8.53 7.82 9rubB1 ASN 282 HA 0.07 0.09 0.41 -0.75 4.76 4.58 9rubB1 ASN 282 HB2 0.07 0.03 0.02 -0.04 2.88 2.95 9rubB1 ASN 282 HB3 0.01 -0.04 0.00 -0.04 2.79 2.73 9rubB1 ASN 282 HD21 0.00 0.06 -0.02 -0.04 7.03 7.03 9rubB1 ASN 282 HD22 0.01 0.16 0.10 -0.04 7.74 7.97 9rubB1 PHE 283 H 0.20 0.24 0.17 -0.55 8.34 8.40 9rubB1 PHE 283 HA -0.02 0.09 0.47 -0.75 4.62 4.41 9rubB1 PHE 283 HB2 -0.03 0.10 -0.01 -0.04 3.15 3.17 9rubB1 PHE 283 HB3 0.02 -0.07 0.15 -0.04 3.06 3.12 9rubB1 PHE 283 HD2 -0.04 0.01 -0.28 -0.04 7.28 6.93 9rubB1 PHE 283 HE2 -0.22 -0.11 -0.38 -0.04 7.38 6.64 9rubB1 PHE 283 HZ -0.23 -0.04 -0.30 -0.04 7.32 6.72 9rubB1 LEU 284 H -0.33 0.19 0.15 -0.55 8.37 7.85 9rubB1 LEU 284 HA 0.01 0.16 0.62 -0.75 4.35 4.38 9rubB1 LEU 284 HB2 -0.06 0.21 0.10 -0.04 1.64 1.85 9rubB1 LEU 284 HB3 -0.13 -0.28 0.37 -0.04 1.64 1.57 9rubB1 LEU 284 HG 0.01 0.00 -0.11 -0.04 1.64 1.51 9rubB1 LEU 284 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 9rubB1 LEU 284 HD23 -0.00 -0.03 -0.20 -0.04 0.89 0.61 9rubB1 HIS 285 H 0.16 0.72 0.28 -0.55 8.41 9.03 9rubB1 HIS 285 HA 0.00 0.06 0.45 -0.75 4.63 4.39 9rubB1 HIS 285 HB2 0.38 0.04 -0.16 -0.04 3.26 3.49 9rubB1 HIS 285 HB3 0.17 0.06 -0.05 -0.04 3.20 3.34 9rubB1 HIS 285 HD2 0.27 0.05 -0.42 -0.04 6.97 6.82 9rubB1 HIS 285 HE1 0.26 -0.01 -0.18 -0.04 7.75 7.78 9rubB1 TYR 286 H 0.28 0.88 0.37 -0.55 8.29 9.28 9rubB1 TYR 286 HA 0.03 0.26 1.12 -0.75 4.56 5.22 9rubB1 TYR 286 HB2 -0.01 0.03 0.03 -0.04 3.06 3.07 9rubB1 TYR 286 HB3 0.00 0.05 0.29 -0.04 2.98 3.29 9rubB1 TYR 286 HD2 0.01 0.03 -0.45 -0.04 7.15 6.70 9rubB1 TYR 286 HE2 0.16 -0.04 -0.13 -0.04 6.85 6.80 9rubB1 HIS 287 H 0.08 0.58 0.28 -0.55 8.41 8.80 9rubB1 HIS 287 HA -0.22 0.02 0.60 -0.75 4.63 4.27 9rubB1 HIS 287 HB2 -0.37 0.07 -0.03 -0.04 3.26 2.89 9rubB1 HIS 287 HB3 -0.17 0.01 -0.03 -0.04 3.20 2.97 9rubB1 HIS 287 HD2 -0.14 0.01 -0.00 -0.04 6.97 6.79 9rubB1 HIS 287 HE1 -0.21 0.02 0.07 -0.04 7.75 7.58 9rubB1 ARG 288 H 0.25 0.12 0.16 -0.55 8.46 8.43 9rubB1 ARG 288 HA 0.40 0.08 0.49 -0.75 4.34 4.56 9rubB1 ARG 288 HB2 -0.01 -0.10 0.21 -0.04 1.90 1.96 9rubB1 ARG 288 HB3 0.06 -0.00 0.01 -0.04 1.80 1.83 9rubB1 ARG 288 HG2 0.03 0.07 -0.04 -0.04 1.67 1.69 9rubB1 ARG 288 HG3 0.07 -0.02 0.13 -0.04 1.67 1.81 9rubB1 ARG 288 HD2 -0.10 -0.05 -0.05 -0.04 3.22 2.98 9rubB1 ARG 288 HD3 -0.19 0.17 -0.05 -0.04 3.22 3.11 9rubB1 ALA 289 H -0.05 0.20 0.13 -0.55 8.40 8.12 9rubB1 ALA 289 HA -0.13 0.08 0.32 -0.75 4.34 3.86 9rubB1 ALA 289 HB3 -0.10 0.08 0.22 -0.04 1.41 1.57 9rubB1 GLY 290 H -0.03 0.25 0.09 -0.55 8.43 8.19 9rubB1 GLY 290 HA2 -0.21 0.10 0.42 -0.51 4.01 3.81 9rubB1 GLY 290 HA3 -0.11 0.12 0.37 -0.51 4.01 3.88 9rubB1 HIS 291 H -0.26 0.70 -0.45 -0.55 8.41 7.85 9rubB1 HIS 291 HA -1.62 0.14 0.23 -0.75 4.63 2.63 9rubB1 HIS 291 HB2 -0.16 0.07 -0.01 -0.04 3.26 3.13 9rubB1 HIS 291 HB3 -0.20 -0.06 -0.10 -0.04 3.20 2.80 9rubB1 HIS 291 HD2 -0.02 0.01 -0.24 -0.04 6.97 6.67 9rubB1 HIS 291 HE1 -0.01 0.02 0.03 -0.04 7.75 7.75 9rubB1 GLY 292 H -0.85 0.14 -0.19 -0.55 8.43 6.98 9rubB1 GLY 292 HA2 -0.34 0.01 0.39 -0.51 4.01 3.57 9rubB1 GLY 292 HA3 -0.43 0.10 0.22 -0.51 4.01 3.39 9rubB1 ALA 293 H -0.31 0.39 -0.50 -0.55 8.40 7.44 9rubB1 ALA 293 HA -0.09 0.03 0.37 -0.75 4.34 3.90 9rubB1 ALA 293 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 9rubB1 VAL 294 H -0.14 0.07 -0.14 -0.55 8.24 7.48 9rubB1 VAL 294 HA -0.10 0.23 0.76 -0.75 4.13 4.27 9rubB1 VAL 294 HB -0.08 -0.04 0.09 -0.04 2.12 2.04 9rubB1 VAL 294 HG13 -0.40 0.04 0.10 -0.04 0.97 0.66 9rubB1 VAL 294 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.73 9rubB1 THR 295 H -0.17 0.32 0.29 -0.55 8.28 8.17 9rubB1 THR 295 HA -0.05 0.67 1.07 -0.75 4.39 5.32 9rubB1 THR 295 HB 0.12 -0.23 0.02 -0.04 4.32 4.20 9rubB1 THR 295 HG23 0.19 0.01 -0.22 -0.04 1.22 1.16 9rubB1 SER 296 H -0.11 0.09 -0.10 -0.55 8.46 7.79 9rubB1 SER 296 HA -0.04 0.02 0.45 -0.75 4.49 4.16 9rubB1 SER 296 HB2 -0.08 0.04 0.08 -0.04 3.95 3.95 9rubB1 SER 296 HB3 -0.07 -0.07 0.09 -0.04 3.93 3.85 9rubB1 PRO 297 HA -0.00 0.17 0.35 -0.51 4.44 4.45 9rubB1 PRO 297 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.23 9rubB1 PRO 297 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 9rubB1 PRO 297 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 9rubB1 PRO 297 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 9rubB1 PRO 297 HD2 -0.03 0.05 0.19 -0.04 3.68 3.85 9rubB1 PRO 297 HD3 -0.01 0.08 0.25 -0.04 3.65 3.94 9rubB1 GLN 298 H -0.04 -0.06 -0.37 -0.55 8.47 7.45 9rubB1 GLN 298 HA -0.04 0.06 0.38 -0.75 4.36 4.00 9rubB1 GLN 298 HB2 -0.05 -0.01 -0.02 -0.04 2.15 2.03 9rubB1 GLN 298 HB3 -0.04 0.01 -0.03 -0.04 2.02 1.92 9rubB1 GLN 298 HG2 -0.04 0.01 -0.02 -0.04 2.40 2.31 9rubB1 GLN 298 HG3 -0.04 -0.03 -0.03 -0.04 2.39 2.25 9rubB1 GLN 298 HE21 -0.06 -0.02 -0.01 -0.04 6.97 6.83 9rubB1 GLN 298 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.59 9rubB1 SER 299 H -0.05 -0.00 -0.22 -0.55 8.46 7.64 9rubB1 SER 299 HA -0.04 -0.05 0.43 -0.75 4.49 4.07 9rubB1 SER 299 HB2 -0.06 -0.03 0.11 -0.04 3.95 3.93 9rubB1 SER 299 HB3 -0.05 0.17 0.01 -0.04 3.93 4.02 9rubB1 LYS 300 H -0.07 0.05 0.18 -0.55 8.42 8.02 9rubB1 LYS 300 HA -0.10 0.24 0.58 -0.75 4.32 4.28 9rubB1 LYS 300 HB2 -0.38 -0.07 0.08 -0.04 1.87 1.46 9rubB1 LYS 300 HB3 -0.81 -0.03 0.10 -0.04 1.79 1.02 9rubB1 LYS 300 HG2 -0.23 0.19 -0.11 -0.04 1.46 1.27 9rubB1 LYS 300 HG3 -0.51 -0.07 0.01 -0.04 1.46 0.85 9rubB1 LYS 300 HD2 -0.68 -0.05 -0.01 -0.04 1.69 0.92 9rubB1 LYS 300 HD3 -0.35 0.00 0.02 -0.04 1.68 1.31 9rubB1 LYS 300 HE2 -0.07 -0.05 -0.01 -0.04 2.99 2.81 9rubB1 LYS 300 HE3 -0.08 0.15 -0.03 -0.04 2.99 2.99 9rubB1 ARG 301 H -0.00 0.09 -0.23 -0.55 8.46 7.76 9rubB1 ARG 301 HA 0.14 0.27 0.57 -0.75 4.34 4.57 9rubB1 ARG 301 HB2 0.09 0.09 0.13 -0.04 1.90 2.17 9rubB1 ARG 301 HB3 0.13 -0.12 -0.04 -0.04 1.80 1.73 9rubB1 ARG 301 HG2 0.01 -0.09 0.09 -0.04 1.67 1.64 9rubB1 ARG 301 HG3 0.02 0.05 -0.06 -0.04 1.67 1.64 9rubB1 ARG 301 HD2 0.05 -0.06 0.02 -0.04 3.22 3.19 9rubB1 ARG 301 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 9rubB1 GLY 302 H 0.14 0.43 0.37 -0.55 8.43 8.82 9rubB1 GLY 302 HA2 0.07 0.01 0.39 -0.51 4.01 3.97 9rubB1 GLY 302 HA3 -0.09 0.13 0.81 -0.51 4.01 4.36 9rubB1 TYR 303 H -0.23 0.35 0.22 -0.55 8.29 8.07 9rubB1 TYR 303 HA 0.08 0.33 0.98 -0.75 4.56 5.19 9rubB1 TYR 303 HB2 0.12 0.00 -0.08 -0.04 3.06 3.06 9rubB1 TYR 303 HB3 0.12 0.00 0.01 -0.04 2.98 3.07 9rubB1 TYR 303 HD2 0.11 0.06 -0.24 -0.04 7.15 7.03 9rubB1 TYR 303 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.70 9rubB1 THR 304 H 0.17 0.21 0.18 -0.55 8.28 8.29 9rubB1 THR 304 HA 0.07 0.35 0.60 -0.75 4.39 4.65 9rubB1 THR 304 HB 0.04 -0.15 0.13 -0.04 4.32 4.30 9rubB1 THR 304 HG23 -0.42 0.07 -0.02 -0.04 1.22 0.81 9rubB1 ALA 305 H 0.12 0.25 0.17 -0.55 8.40 8.40 9rubB1 ALA 305 HA 0.22 0.06 0.42 -0.75 4.34 4.29 9rubB1 ALA 305 HB3 0.11 0.03 0.10 -0.04 1.41 1.61 9rubB1 PHE 306 H 0.24 0.11 -0.10 -0.55 8.34 8.03 9rubB1 PHE 306 HA 0.04 0.03 0.27 -0.75 4.62 4.20 9rubB1 PHE 306 HB2 0.04 0.02 0.10 -0.04 3.15 3.28 9rubB1 PHE 306 HB3 0.08 -0.11 0.04 -0.04 3.06 3.03 9rubB1 PHE 306 HD2 0.07 -0.08 -0.16 -0.04 7.28 7.06 9rubB1 PHE 306 HE2 0.00 0.07 -0.08 -0.04 7.38 7.33 9rubB1 PHE 306 HZ 0.04 0.03 0.00 -0.04 7.32 7.35 9rubB1 VAL 307 H 0.39 0.06 -0.27 -0.55 8.24 7.87 9rubB1 VAL 307 HA 0.29 -0.00 0.35 -0.75 4.13 4.02 9rubB1 VAL 307 HB 0.27 0.08 0.02 -0.04 2.12 2.45 9rubB1 VAL 307 HG13 0.18 0.01 -0.12 -0.04 0.97 1.00 9rubB1 VAL 307 HG23 0.43 -0.02 -0.20 -0.04 0.95 1.12 9rubB1 HIS 308 H 0.29 0.58 -0.18 -0.55 8.41 8.56 9rubB1 HIS 308 HA -0.12 -0.01 0.21 -0.75 4.63 3.95 9rubB1 HIS 308 HB2 0.41 0.03 0.01 -0.04 3.26 3.67 9rubB1 HIS 308 HB3 0.09 -0.01 0.08 -0.04 3.20 3.32 9rubB1 HIS 308 HD2 0.10 0.01 0.02 -0.04 6.97 7.06 9rubB1 HIS 308 HE1 0.33 -0.14 -0.09 -0.04 7.75 7.80 9rubB1 CYS 309 H -0.06 0.67 -0.04 -0.55 8.50 8.53 9rubB1 CYS 309 HA -0.34 -0.01 0.50 -0.75 4.58 3.98 9rubB1 CYS 309 HB2 -0.20 0.03 0.11 -0.04 2.97 2.87 9rubB1 CYS 309 HB3 -0.22 0.02 0.02 -0.04 2.97 2.75 9rubB1 LYS 310 H -0.26 0.77 0.07 -0.55 8.42 8.44 9rubB1 LYS 310 HA -0.13 0.08 0.26 -0.75 4.32 3.78 9rubB1 LYS 310 HB2 -0.54 -0.03 0.02 -0.04 1.87 1.27 9rubB1 LYS 310 HB3 -0.00 0.03 0.02 -0.04 1.79 1.79 9rubB1 LYS 310 HG2 -0.28 -0.02 -0.25 -0.04 1.46 0.88 9rubB1 LYS 310 HG3 0.21 0.05 0.02 -0.04 1.46 1.70 9rubB1 LYS 310 HD2 -0.25 -0.02 -0.04 -0.04 1.69 1.34 9rubB1 LYS 310 HD3 -0.70 -0.09 -0.05 -0.04 1.68 0.79 9rubB1 LYS 310 HE2 -1.15 -0.01 -0.09 -0.04 2.99 1.70 9rubB1 LYS 310 HE3 -0.49 0.05 -0.04 -0.04 2.99 2.47 9rubB1 MET 311 H 0.00 0.47 -0.38 -0.55 8.47 8.02 9rubB1 MET 311 HA -0.01 0.05 0.41 -0.75 4.52 4.22 9rubB1 MET 311 HB2 -0.01 0.15 0.04 -0.04 2.15 2.29 9rubB1 MET 311 HB3 -0.08 -0.09 -0.02 -0.04 2.03 1.80 9rubB1 MET 311 HG2 -0.36 -0.04 -0.05 -0.04 2.63 2.14 9rubB1 MET 311 HG3 -0.01 0.22 -0.01 -0.04 2.56 2.72 9rubB1 MET 311 HE3 -0.41 0.02 -0.14 -0.04 2.10 1.52 9rubB1 ALA 312 H -0.11 0.36 -0.23 -0.55 8.40 7.87 9rubB1 ALA 312 HA -0.00 -0.08 0.43 -0.75 4.34 3.93 9rubB1 ALA 312 HB3 -0.33 0.16 0.15 -0.04 1.41 1.35 9rubB1 ARG 313 H -0.13 0.34 -0.26 -0.55 8.46 7.86 9rubB1 ARG 313 HA -0.19 0.14 0.38 -0.75 4.34 3.92 9rubB1 ARG 313 HB2 -0.40 -0.03 0.08 -0.04 1.90 1.51 9rubB1 ARG 313 HB3 -0.33 0.01 0.08 -0.04 1.80 1.53 9rubB1 ARG 313 HG2 -0.37 -0.06 -0.18 -0.04 1.67 1.02 9rubB1 ARG 313 HG3 -0.32 0.06 0.04 -0.04 1.67 1.40 9rubB1 ARG 313 HD2 -0.60 0.09 0.16 -0.04 3.22 2.82 9rubB1 ARG 313 HD3 -1.46 -0.10 0.01 -0.04 3.22 1.64 9rubB1 LEU 314 H -0.03 0.20 -0.24 -0.55 8.37 7.76 9rubB1 LEU 314 HA -0.04 0.10 0.33 -0.75 4.35 3.98 9rubB1 LEU 314 HB2 -0.23 0.10 0.16 -0.04 1.64 1.62 9rubB1 LEU 314 HB3 -0.83 -0.07 -0.02 -0.04 1.64 0.67 9rubB1 LEU 314 HG -0.93 -0.08 -0.00 -0.04 1.64 0.59 9rubB1 LEU 314 HD13 -0.17 0.01 0.01 -0.04 0.93 0.73 9rubB1 LEU 314 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 9rubB1 GLN 315 H -0.07 0.41 -0.06 -0.55 8.47 8.21 9rubB1 GLN 315 HA 0.11 -0.08 0.38 -0.75 4.36 4.02 9rubB1 GLN 315 HB2 0.07 0.00 -0.09 -0.04 2.15 2.09 9rubB1 GLN 315 HB3 0.08 -0.08 -0.03 -0.04 2.02 1.94 9rubB1 GLN 315 HG2 0.02 -0.04 0.04 -0.04 2.40 2.38 9rubB1 GLN 315 HG3 0.02 0.10 0.09 -0.04 2.39 2.55 9rubB1 GLN 315 HE21 0.36 -0.06 -0.08 -0.04 6.97 7.14 9rubB1 GLN 315 HE22 0.15 0.02 -0.23 -0.04 7.69 7.58 9rubB1 GLY 316 H -0.01 0.47 -0.25 -0.55 8.43 8.09 9rubB1 GLY 316 HA2 -0.03 0.10 -0.54 -0.51 4.01 3.04 9rubB1 GLY 316 HA3 0.00 0.24 0.71 -0.51 4.01 4.46 9rubB1 ALA 317 H -0.03 0.42 0.14 -0.55 8.40 8.38 9rubB1 ALA 317 HA -0.05 0.03 0.56 -0.75 4.34 4.12 9rubB1 ALA 317 HB3 0.08 -0.01 0.02 -0.04 1.41 1.46 9rubB1 SER 318 H -0.28 0.25 0.38 -0.55 8.46 8.26 9rubB1 SER 318 HA -0.26 0.35 0.63 -0.75 4.49 4.46 9rubB1 SER 318 HB2 -1.64 -0.12 -0.06 -0.04 3.95 2.09 9rubB1 SER 318 HB3 -0.43 0.11 -0.16 -0.04 3.93 3.40 9rubB1 GLY 319 H -0.34 0.41 0.09 -0.55 8.43 8.05 9rubB1 GLY 319 HA2 -0.10 0.09 0.66 -0.51 4.01 4.15 9rubB1 GLY 319 HA3 0.00 -0.01 0.17 -0.51 4.01 3.67 9rubB1 ILE 320 H -0.04 0.58 0.19 -0.55 8.25 8.43 9rubB1 ILE 320 HA 0.15 0.16 0.76 -0.75 4.18 4.50 9rubB1 ILE 320 HB -0.17 -0.02 -0.44 -0.04 1.89 1.21 9rubB1 ILE 320 HG12 -0.37 -0.00 0.14 -0.04 1.49 1.21 9rubB1 ILE 320 HG13 -0.75 -0.03 -0.03 -0.04 1.21 0.36 9rubB1 ILE 320 HG23 -0.20 0.06 -0.11 -0.04 0.93 0.65 9rubB1 ILE 320 HD13 -0.33 -0.06 0.06 -0.04 0.88 0.51 9rubB1 HIS 321 H 0.33 0.19 0.23 -0.55 8.41 8.62 9rubB1 HIS 321 HA 0.00 0.28 0.52 -0.75 4.63 4.68 9rubB1 HIS 321 HB2 0.07 -0.17 0.20 -0.04 3.26 3.32 9rubB1 HIS 321 HB3 -0.00 0.11 0.16 -0.04 3.20 3.43 9rubB1 HIS 321 HD2 0.26 0.04 -0.11 -0.04 6.97 7.11 9rubB1 HIS 321 HE1 -0.22 -0.02 -0.07 -0.04 7.75 7.39 9rubB1 THR 322 H -0.00 0.37 0.25 -0.55 8.28 8.35 9rubB1 THR 322 HA -0.04 0.07 0.52 -0.75 4.39 4.18 9rubB1 THR 322 HB -0.04 0.02 0.01 -0.04 4.32 4.27 9rubB1 THR 322 HG23 -0.03 -0.12 0.12 -0.04 1.22 1.15 9rubB1 GLY 323 H -0.05 0.13 0.12 -0.55 8.43 8.09 9rubB1 GLY 323 HA2 -0.08 -0.03 0.42 -0.51 4.01 3.81 9rubB1 GLY 323 HA3 -0.12 0.04 0.36 -0.51 4.01 3.77 9rubB1 THR 324 H -0.04 0.13 0.09 -0.55 8.28 7.91 9rubB1 THR 324 HA 0.01 0.15 0.84 -0.75 4.39 4.64 9rubB1 THR 324 HB 0.01 -0.01 0.19 -0.04 4.32 4.47 9rubB1 THR 324 HG23 0.04 0.00 -0.07 -0.04 1.22 1.15 9rubB1 MET 325 H -0.01 0.27 0.11 -0.55 8.47 8.29 9rubB1 MET 325 HA 0.01 0.43 1.06 -0.75 4.52 5.27 9rubB1 MET 325 HB2 -0.08 0.05 -0.09 -0.04 2.15 2.00 9rubB1 MET 325 HB3 -0.06 -0.12 0.08 -0.04 2.03 1.89 9rubB1 MET 325 HG2 -0.02 -0.08 0.00 -0.04 2.63 2.49 9rubB1 MET 325 HG3 -0.00 0.10 0.09 -0.04 2.56 2.71 9rubB1 MET 325 HE3 -0.05 -0.01 -0.08 -0.04 2.10 1.91 9rubB1 GLY 326 H 0.05 -0.28 0.40 -0.55 8.43 8.06 9rubB1 GLY 326 HA2 0.03 -0.05 0.31 -0.51 4.01 3.80 9rubB1 GLY 326 HA3 0.05 0.11 0.57 -0.51 4.01 4.23 9rubB1 PHE 327 H 0.10 -0.47 0.42 -0.55 8.34 7.83 9rubB1 PHE 327 HA -0.02 0.08 0.36 -0.75 4.62 4.28 9rubB1 PHE 327 HB2 -0.01 0.37 0.65 -0.04 3.15 4.12 9rubB1 PHE 327 HB3 -0.01 0.00 -0.07 -0.04 3.06 2.94 9rubB1 PHE 327 HD2 -0.01 -0.26 0.12 -0.04 7.28 7.09 9rubB1 PHE 327 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 9rubB1 PHE 327 HZ -0.00 0.03 -0.00 -0.04 7.32 7.30 9rubB1 GLY 328 H 0.62 0.14 0.16 -0.55 8.43 8.80 9rubB1 GLY 328 HA2 0.07 0.06 0.34 -0.51 4.01 3.97 9rubB1 GLY 328 HA3 0.07 0.29 0.99 -0.51 4.01 4.85 9rubB1 LYS 329 H 0.14 0.14 0.18 -0.55 8.42 8.33 9rubB1 LYS 329 HA 0.04 0.16 0.62 -0.75 4.32 4.39 9rubB1 LYS 329 HB2 -0.02 -0.03 -0.00 -0.04 1.87 1.78 9rubB1 LYS 329 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 9rubB1 LYS 329 HG2 -0.01 0.11 0.10 -0.04 1.46 1.62 9rubB1 LYS 329 HG3 -0.02 -0.04 -0.28 -0.04 1.46 1.07 9rubB1 LYS 329 HD2 -0.06 -0.02 -0.06 -0.04 1.69 1.51 9rubB1 LYS 329 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 9rubB1 LYS 329 HE2 -0.05 0.03 -0.02 -0.04 2.99 2.91 9rubB1 LYS 329 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 9rubB1 MET 330 H 0.03 -0.14 0.25 -0.55 8.47 8.07 9rubB1 MET 330 HA 0.01 0.05 0.21 -0.75 4.52 4.03 9rubB1 MET 330 HB2 -0.02 0.16 0.47 -0.04 2.15 2.72 9rubB1 MET 330 HB3 0.07 -0.04 0.09 -0.04 2.03 2.11 9rubB1 MET 330 HG2 0.02 0.00 0.18 -0.04 2.63 2.79 9rubB1 MET 330 HG3 -0.00 0.00 0.13 -0.04 2.56 2.65 9rubB1 MET 330 HE3 -0.12 -0.00 0.05 -0.04 2.10 1.99 9rubB1 GLU 331 H 0.03 -0.07 0.27 -0.55 8.60 8.28 9rubB1 GLU 331 HA 0.02 0.13 0.57 -0.75 4.29 4.25 9rubB1 GLU 331 HB2 0.03 0.02 -0.15 -0.04 2.09 1.95 9rubB1 GLU 331 HB3 0.02 0.01 -0.06 -0.04 1.99 1.92 9rubB1 GLU 331 HG2 0.01 -0.03 0.14 -0.04 2.34 2.42 9rubB1 GLU 331 HG3 0.02 0.00 0.03 -0.04 2.34 2.35 9rubB1 GLY 332 H 0.01 0.15 0.14 -0.55 8.43 8.18 9rubB1 GLY 332 HA2 0.00 -0.01 0.53 -0.51 4.01 4.02 9rubB1 GLY 332 HA3 0.00 0.08 0.37 -0.51 4.01 3.95 9rubB1 GLU 333 H -0.00 0.05 0.24 -0.55 8.60 8.33 9rubB1 GLU 333 HA 0.00 0.19 0.73 -0.75 4.29 4.45 9rubB1 GLU 333 HB2 -0.00 -0.00 0.22 -0.04 2.09 2.27 9rubB1 GLU 333 HB3 0.00 0.06 0.14 -0.04 1.99 2.15 9rubB1 GLU 333 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 9rubB1 GLU 333 HG3 -0.01 -0.03 0.12 -0.04 2.34 2.38 9rubB1 SER 334 H -0.00 0.21 0.20 -0.55 8.46 8.32 9rubB1 SER 334 HA -0.01 0.12 0.46 -0.75 4.49 4.30 9rubB1 SER 334 HB2 -0.00 0.03 -0.08 -0.04 3.95 3.86 9rubB1 SER 334 HB3 -0.01 -0.06 0.13 -0.04 3.93 3.94 9rubB1 SER 335 H -0.02 0.23 0.16 -0.55 8.46 8.29 9rubB1 SER 335 HA -0.04 -0.04 0.33 -0.75 4.49 3.99 9rubB1 SER 335 HB2 -0.02 0.05 0.05 -0.04 3.95 3.98 9rubB1 SER 335 HB3 -0.07 0.04 0.27 -0.04 3.93 4.13 9rubB1 ASP 336 H -0.00 0.46 0.25 -0.55 8.40 8.56 9rubB1 ASP 336 HA 0.08 0.14 0.79 -0.75 4.63 4.88 9rubB1 ASP 336 HB2 0.03 0.12 0.21 -0.04 2.71 3.03 9rubB1 ASP 336 HB3 0.06 -0.04 0.25 -0.04 2.70 2.93 9rubB1 ARG 337 H -0.02 0.14 -0.32 -0.55 8.46 7.71 9rubB1 ARG 337 HA -0.03 0.15 0.59 -0.75 4.34 4.30 9rubB1 ARG 337 HB2 -0.05 -0.09 0.03 -0.04 1.90 1.75 9rubB1 ARG 337 HB3 -0.10 0.10 0.02 -0.04 1.80 1.78 9rubB1 ARG 337 HG2 -0.03 -0.00 0.02 -0.04 1.67 1.61 9rubB1 ARG 337 HG3 -0.04 0.01 -0.03 -0.04 1.67 1.57 9rubB1 ARG 337 HD2 -0.02 0.04 -0.03 -0.04 3.22 3.16 9rubB1 ARG 337 HD3 -0.08 0.05 -0.02 -0.04 3.22 3.13 9rubB1 ALA 338 H -0.02 0.11 -0.03 -0.55 8.40 7.92 9rubB1 ALA 338 HA -0.10 0.05 0.35 -0.75 4.34 3.89 9rubB1 ALA 338 HB3 0.03 0.07 0.11 -0.04 1.41 1.58 9rubB1 ILE 339 H 0.07 0.15 -1.04 -0.55 8.25 6.88 9rubB1 ILE 339 HA 0.02 0.09 0.35 -0.75 4.18 3.88 9rubB1 ILE 339 HB 0.01 0.07 0.01 -0.04 1.89 1.94 9rubB1 ILE 339 HG12 0.25 -0.05 -0.06 -0.04 1.49 1.59 9rubB1 ILE 339 HG13 0.11 0.06 -0.06 -0.04 1.21 1.29 9rubB1 ILE 339 HG23 -0.08 0.02 -0.09 -0.04 0.93 0.74 9rubB1 ILE 339 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 9rubB1 ALA 340 H -0.00 0.29 -0.13 -0.55 8.40 8.01 9rubB1 ALA 340 HA 0.02 0.08 0.41 -0.75 4.34 4.10 9rubB1 ALA 340 HB3 0.03 0.03 0.14 -0.04 1.41 1.57 9rubB1 TYR 341 H -0.00 0.14 -0.07 -0.55 8.29 7.81 9rubB1 TYR 341 HA -0.00 0.10 0.37 -0.75 4.56 4.28 9rubB1 TYR 341 HB2 0.06 0.01 0.05 -0.04 3.06 3.14 9rubB1 TYR 341 HB3 0.04 0.00 0.14 -0.04 2.98 3.12 9rubB1 TYR 341 HD2 0.03 -0.07 -0.07 -0.04 7.15 7.00 9rubB1 TYR 341 HE2 0.03 0.08 0.06 -0.04 6.85 6.98 9rubB1 MET 342 H 0.11 0.26 -0.48 -0.55 8.47 7.81 9rubB1 MET 342 HA 0.22 0.03 0.36 -0.75 4.52 4.37 9rubB1 MET 342 HB2 0.27 -0.02 0.02 -0.04 2.15 2.37 9rubB1 MET 342 HB3 -0.04 0.06 0.09 -0.04 2.03 2.10 9rubB1 MET 342 HG2 -0.34 -0.09 -0.04 -0.04 2.63 2.11 9rubB1 MET 342 HG3 -0.02 0.06 -0.12 -0.04 2.56 2.44 9rubB1 MET 342 HE3 0.36 -0.02 -0.16 -0.04 2.10 2.24 9rubB1 LEU 343 H -0.08 0.33 -0.20 -0.55 8.37 7.87 9rubB1 LEU 343 HA -0.38 0.05 0.41 -0.75 4.35 3.67 9rubB1 LEU 343 HB2 -0.11 0.02 0.22 -0.04 1.64 1.73 9rubB1 LEU 343 HB3 -0.19 0.19 0.07 -0.04 1.64 1.67 9rubB1 LEU 343 HG -0.14 0.21 0.01 -0.04 1.64 1.68 9rubB1 LEU 343 HD13 -0.12 -0.05 -0.20 -0.04 0.93 0.52 9rubB1 LEU 343 HD23 -0.23 -0.04 -0.14 -0.04 0.89 0.44 9rubB1 THR 344 H -0.10 0.16 -0.19 -0.55 8.28 7.60 9rubB1 THR 344 HA -0.20 0.14 1.02 -0.75 4.39 4.60 9rubB1 THR 344 HB -0.07 -0.08 0.04 -0.04 4.32 4.17 9rubB1 THR 344 HG23 -0.07 -0.00 -0.00 -0.04 1.22 1.10 9rubB1 GLN 345 H -0.03 0.35 0.10 -0.55 8.47 8.34 9rubB1 GLN 345 HA -0.05 0.01 0.50 -0.75 4.36 4.07 9rubB1 GLN 345 HB2 0.08 0.33 0.10 -0.04 2.15 2.62 9rubB1 GLN 345 HB3 0.04 -0.14 0.10 -0.04 2.02 1.98 9rubB1 GLN 345 HG2 -0.02 -0.07 0.14 -0.04 2.40 2.41 9rubB1 GLN 345 HG3 -0.01 -0.03 0.08 -0.04 2.39 2.38 9rubB1 GLN 345 HE21 -0.20 0.01 -0.02 -0.04 6.97 6.71 9rubB1 GLN 345 HE22 -0.30 -0.03 -0.01 -0.04 7.69 7.30 9rubB1 ASP 346 H 0.03 0.08 0.15 -0.55 8.40 8.12 9rubB1 ASP 346 HA 0.07 0.30 0.63 -0.75 4.63 4.87 9rubB1 ASP 346 HB2 0.02 0.10 0.03 -0.04 2.71 2.82 9rubB1 ASP 346 HB3 0.06 0.00 0.05 -0.04 2.70 2.77 9rubB1 GLU 347 H 0.14 0.17 -0.21 -0.55 8.60 8.16 9rubB1 GLU 347 HA 0.19 0.15 0.68 -0.75 4.29 4.56 9rubB1 GLU 347 HB2 0.10 -0.07 -0.24 -0.04 2.09 1.83 9rubB1 GLU 347 HB3 0.09 -0.02 0.09 -0.04 1.99 2.10 9rubB1 GLU 347 HG2 0.08 0.03 0.03 -0.04 2.34 2.44 9rubB1 GLU 347 HG3 0.08 -0.01 0.28 -0.04 2.34 2.64 9rubB1 ALA 348 H 0.20 0.40 0.12 -0.55 8.40 8.58 9rubB1 ALA 348 HA 0.15 0.13 0.58 -0.75 4.34 4.45 9rubB1 ALA 348 HB3 0.24 0.02 -0.17 -0.04 1.41 1.46 9rubB1 GLN 349 H 0.13 0.16 0.11 -0.55 8.47 8.33 9rubB1 GLN 349 HA 0.08 0.06 0.80 -0.75 4.36 4.54 9rubB1 GLN 349 HB2 0.06 -0.04 0.06 -0.04 2.15 2.20 9rubB1 GLN 349 HB3 0.04 -0.04 0.18 -0.04 2.02 2.15 9rubB1 GLN 349 HG2 0.01 -0.05 -0.05 -0.04 2.40 2.28 9rubB1 GLN 349 HG3 -0.03 0.05 -0.12 -0.04 2.39 2.25 9rubB1 GLN 349 HE21 -0.03 -0.20 -0.51 -0.04 6.97 6.20 9rubB1 GLN 349 HE22 -0.08 0.33 -0.21 -0.04 7.69 7.69 9rubB1 GLY 350 H 0.11 0.65 0.37 -0.55 8.43 9.01 9rubB1 GLY 350 HA2 0.01 0.06 0.55 -0.51 4.01 4.13 9rubB1 GLY 350 HA3 0.07 0.02 0.41 -0.51 4.01 4.00 9rubB1 PRO 351 HA -0.42 0.10 0.41 -0.51 4.44 4.03 9rubB1 PRO 351 HB2 -0.73 0.10 0.01 -0.04 2.28 1.62 9rubB1 PRO 351 HB3 -0.52 0.01 0.15 -0.04 2.02 1.62 9rubB1 PRO 351 HG2 -0.59 0.11 0.16 -0.04 2.03 1.66 9rubB1 PRO 351 HG3 -0.55 0.03 0.16 -0.04 2.03 1.62 9rubB1 PRO 351 HD2 -0.68 0.11 0.25 -0.04 3.68 3.31 9rubB1 PRO 351 HD3 -1.27 0.08 0.26 -0.04 3.65 2.68 9rubB1 PHE 352 H -0.21 -0.15 -0.35 -0.55 8.34 7.07 9rubB1 PHE 352 HA -0.23 0.17 0.67 -0.75 4.62 4.47 9rubB1 PHE 352 HB2 -0.69 -0.02 -0.20 -0.04 3.15 2.20 9rubB1 PHE 352 HB3 -0.83 -0.02 -0.17 -0.04 3.06 2.00 9rubB1 PHE 352 HD2 -0.11 -0.01 -0.11 -0.04 7.28 7.01 9rubB1 PHE 352 HE2 -0.02 -0.00 -0.09 -0.04 7.38 7.22 9rubB1 PHE 352 HZ -0.10 -0.01 -0.11 -0.04 7.32 7.06 9rubB1 TYR 353 H 0.06 -0.05 -0.04 -0.55 8.29 7.71 9rubB1 TYR 353 HA 0.09 0.20 0.82 -0.75 4.56 4.91 9rubB1 TYR 353 HB2 0.18 0.04 -0.14 -0.04 3.06 3.09 9rubB1 TYR 353 HB3 0.21 0.10 -0.08 -0.04 2.98 3.17 9rubB1 TYR 353 HD2 0.15 0.03 -0.24 -0.04 7.15 7.04 9rubB1 TYR 353 HE2 0.25 0.08 -0.38 -0.04 6.85 6.76 9rubB1 ARG 354 H 0.18 0.17 0.13 -0.55 8.46 8.39 9rubB1 ARG 354 HA 0.11 0.12 0.84 -0.75 4.34 4.66 9rubB1 ARG 354 HB2 0.08 -0.06 0.04 -0.04 1.90 1.91 9rubB1 ARG 354 HB3 0.10 -0.03 0.06 -0.04 1.80 1.89 9rubB1 ARG 354 HG2 0.09 0.13 -0.13 -0.04 1.67 1.72 9rubB1 ARG 354 HG3 0.09 0.03 -0.46 -0.04 1.67 1.29 9rubB1 ARG 354 HD2 0.06 -0.03 -0.08 -0.04 3.22 3.12 9rubB1 ARG 354 HD3 0.07 0.02 -0.15 -0.04 3.22 3.12 9rubB1 GLN 355 H 0.08 0.50 0.40 -0.55 8.47 8.90 9rubB1 GLN 355 HA -0.16 0.14 0.74 -0.75 4.36 4.32 9rubB1 GLN 355 HB2 -0.30 0.00 0.06 -0.04 2.15 1.87 9rubB1 GLN 355 HB3 -0.21 -0.01 0.06 -0.04 2.02 1.82 9rubB1 GLN 355 HG2 -1.91 0.06 -0.05 -0.04 2.40 0.45 9rubB1 GLN 355 HG3 -1.39 -0.02 -0.16 -0.04 2.39 0.78 9rubB1 GLN 355 HE21 -0.74 0.09 0.17 -0.04 6.97 6.45 9rubB1 GLN 355 HE22 -0.97 0.17 0.02 -0.04 7.69 6.87 9rubB1 SER 356 H -0.41 0.38 0.18 -0.55 8.46 8.06 9rubB1 SER 356 HA 0.03 0.15 0.97 -0.75 4.49 4.88 9rubB1 SER 356 HB2 -0.06 0.02 0.05 -0.04 3.95 3.91 9rubB1 SER 356 HB3 0.03 -0.08 0.06 -0.04 3.93 3.89 9rubB1 TRP 357 H 0.35 0.60 0.17 -0.55 7.97 8.54 9rubB1 TRP 357 HA -0.08 0.21 0.75 -0.75 4.62 4.75 9rubB1 TRP 357 HB2 -0.05 0.03 0.12 -0.04 3.23 3.29 9rubB1 TRP 357 HB3 -0.07 0.10 0.14 -0.04 3.23 3.36 9rubB1 TRP 357 HD1 -0.03 -0.09 -0.46 -0.04 7.22 6.60 9rubB1 TRP 357 HE1 -0.05 -0.12 -0.13 -0.04 10.20 9.86 9rubB1 TRP 357 HE3 -0.13 0.03 -0.04 -0.04 7.59 7.41 9rubB1 TRP 357 HZ2 -0.21 -0.13 -0.04 -0.04 7.44 7.01 9rubB1 TRP 357 HZ3 -0.21 -0.06 -0.05 -0.04 7.13 6.77 9rubB1 TRP 357 HH2 -0.25 0.10 0.05 -0.04 7.19 7.05 9rubB1 GLY 358 H 0.10 0.06 -0.09 -0.55 8.43 7.95 9rubB1 GLY 358 HA2 0.06 -0.02 0.29 -0.51 4.01 3.82 9rubB1 GLY 358 HA3 0.05 0.06 0.30 -0.51 4.01 3.91 9rubB1 GLY 359 H 0.08 0.02 -0.16 -0.55 8.43 7.83 9rubB1 GLY 359 HA2 0.03 -0.06 0.23 -0.51 4.01 3.70 9rubB1 GLY 359 HA3 0.03 0.13 0.69 -0.51 4.01 4.35 9rubB1 MET 360 H 0.09 0.05 -0.14 -0.55 8.47 7.92 9rubB1 MET 360 HA 0.02 0.11 0.72 -0.75 4.52 4.61 9rubB1 MET 360 HB2 0.10 0.04 -0.06 -0.04 2.15 2.19 9rubB1 MET 360 HB3 0.20 -0.09 0.09 -0.04 2.03 2.20 9rubB1 MET 360 HG2 -0.00 0.09 -0.05 -0.04 2.63 2.63 9rubB1 MET 360 HG3 0.05 0.10 -0.03 -0.04 2.56 2.64 9rubB1 MET 360 HE3 0.10 0.02 -0.12 -0.04 2.10 2.06 9rubB1 LYS 361 H -0.04 0.20 0.10 -0.55 8.42 8.13 9rubB1 LYS 361 HA -0.09 -0.12 0.24 -0.75 4.32 3.59 9rubB1 LYS 361 HB2 -0.08 0.17 0.02 -0.04 1.87 1.94 9rubB1 LYS 361 HB3 -0.10 0.11 -0.14 -0.04 1.79 1.62 9rubB1 LYS 361 HG2 -0.04 -0.13 -0.02 -0.04 1.46 1.23 9rubB1 LYS 361 HG3 -0.03 0.06 0.03 -0.04 1.46 1.48 9rubB1 LYS 361 HD2 -0.04 0.23 -0.38 -0.04 1.69 1.46 9rubB1 LYS 361 HD3 -0.06 -0.11 -0.32 -0.04 1.68 1.15 9rubB1 LYS 361 HE2 -0.02 -0.07 -0.04 -0.04 2.99 2.82 9rubB1 LYS 361 HE3 -0.02 -0.12 -0.04 -0.04 2.99 2.76 9rubB1 ALA 362 H -0.14 -0.07 0.14 -0.55 8.40 7.79 9rubB1 ALA 362 HA -0.31 0.44 0.67 -0.75 4.34 4.38 9rubB1 ALA 362 HB3 -0.16 0.01 0.23 -0.04 1.41 1.44 9rubB1 CYS 363 H -0.24 0.73 0.37 -0.55 8.50 8.81 9rubB1 CYS 363 HA -0.18 0.24 0.57 -0.75 4.58 4.46 9rubB1 CYS 363 HB2 -0.23 0.14 0.03 -0.04 2.97 2.87 9rubB1 CYS 363 HB3 -0.26 -0.04 0.17 -0.04 2.97 2.80 9rubB1 THR 364 H -0.11 0.43 0.35 -0.55 8.28 8.39 9rubB1 THR 364 HA -0.11 0.28 0.92 -0.75 4.39 4.73 9rubB1 THR 364 HB -0.04 -0.09 0.03 -0.04 4.32 4.17 9rubB1 THR 364 HG23 -0.15 0.06 -0.08 -0.04 1.22 1.00 9rubB1 PRO 365 HA -0.07 0.16 0.34 -0.51 4.44 4.36 9rubB1 PRO 365 HB2 0.00 -0.04 0.01 -0.04 2.28 2.21 9rubB1 PRO 365 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.92 9rubB1 PRO 365 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 9rubB1 PRO 365 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 9rubB1 PRO 365 HD2 -0.06 0.18 0.24 -0.04 3.68 4.00 9rubB1 PRO 365 HD3 -0.07 0.26 0.26 -0.04 3.65 4.05 9rubB1 ILE 366 H -0.08 0.78 0.22 -0.55 8.25 8.62 9rubB1 ILE 366 HA -0.18 0.13 0.68 -0.75 4.18 4.05 9rubB1 ILE 366 HB -0.18 -0.11 -0.40 -0.04 1.89 1.16 9rubB1 ILE 366 HG12 -0.12 0.08 -0.27 -0.04 1.49 1.14 9rubB1 ILE 366 HG13 -0.01 -0.10 -0.27 -0.04 1.21 0.80 9rubB1 ILE 366 HG23 -0.50 -0.02 -0.27 -0.04 0.93 0.11 9rubB1 ILE 366 HD13 -0.19 -0.01 -0.27 -0.04 0.88 0.37 9rubB1 ILE 367 H -0.10 0.65 0.13 -0.55 8.25 8.38 9rubB1 ILE 367 HA -0.09 -0.01 0.65 -0.75 4.18 3.98 9rubB1 ILE 367 HB -0.00 0.05 0.05 -0.04 1.89 1.96 9rubB1 ILE 367 HG12 0.00 0.06 -0.35 -0.04 1.49 1.16 9rubB1 ILE 367 HG13 0.20 0.03 -0.12 -0.04 1.21 1.29 9rubB1 ILE 367 HG23 -0.16 -0.01 -0.09 -0.04 0.93 0.62 9rubB1 ILE 367 HD13 -0.05 -0.00 -0.10 -0.04 0.88 0.68 9rubB1 SER 368 H -0.08 0.24 0.21 -0.55 8.46 8.28 9rubB1 SER 368 HA -0.04 0.38 1.00 -0.75 4.49 5.08 9rubB1 SER 368 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.91 9rubB1 SER 368 HB3 0.01 0.12 0.13 -0.04 3.93 4.15 9rubB1 GLY 369 H -0.01 0.21 0.24 -0.55 8.43 8.33 9rubB1 GLY 369 HA2 -0.01 0.14 0.36 -0.51 4.01 3.99 9rubB1 GLY 369 HA3 -0.05 0.16 0.83 -0.51 4.01 4.44 9rubB1 GLY 370 H -0.03 0.25 0.03 -0.55 8.43 8.14 9rubB1 GLY 370 HA2 0.02 -0.18 0.58 -0.51 4.01 3.92 9rubB1 GLY 370 HA3 0.00 0.10 0.36 -0.51 4.01 3.97 9rubB1 MET 371 H -0.08 0.31 -0.62 -0.55 8.47 7.54 9rubB1 MET 371 HA -0.18 0.10 0.51 -0.75 4.52 4.20 9rubB1 MET 371 HB2 -0.19 0.03 -0.07 -0.04 2.15 1.89 9rubB1 MET 371 HB3 -0.13 0.05 -0.06 -0.04 2.03 1.85 9rubB1 MET 371 HG2 -0.12 0.02 -0.37 -0.04 2.63 2.12 9rubB1 MET 371 HG3 -0.17 -0.05 -0.09 -0.04 2.56 2.21 9rubB1 MET 371 HE3 -0.34 0.01 -0.12 -0.04 2.10 1.60 9rubB1 ASN 372 H -0.31 0.16 0.10 -0.55 8.53 7.94 9rubB1 ASN 372 HA -0.15 0.08 0.57 -0.75 4.76 4.51 9rubB1 ASN 372 HB2 -0.85 0.15 0.06 -0.04 2.88 2.20 9rubB1 ASN 372 HB3 -0.93 0.11 -0.05 -0.04 2.79 1.88 9rubB1 ASN 372 HD21 -0.33 0.08 -0.09 -0.04 7.03 6.65 9rubB1 ASN 372 HD22 -1.30 0.11 -0.03 -0.04 7.74 6.48 9rubB1 ALA 373 H -0.01 0.26 0.07 -0.55 8.40 8.18 9rubB1 ALA 373 HA 0.00 0.06 0.20 -0.75 4.34 3.85 9rubB1 ALA 373 HB3 0.06 0.02 -0.08 -0.04 1.41 1.37 9rubB1 LEU 374 H -0.18 -0.01 -0.55 -0.55 8.37 7.08 9rubB1 LEU 374 HA -0.01 0.21 0.64 -0.75 4.35 4.43 9rubB1 LEU 374 HB2 -0.23 -0.08 -0.08 -0.04 1.64 1.21 9rubB1 LEU 374 HB3 -0.18 0.09 -0.08 -0.04 1.64 1.43 9rubB1 LEU 374 HG -0.27 -0.11 -0.27 -0.04 1.64 0.95 9rubB1 LEU 374 HD13 -0.37 -0.01 -0.25 -0.04 0.93 0.26 9rubB1 LEU 374 HD23 -1.23 0.03 -0.13 -0.04 0.89 -0.48 9rubB1 ARG 375 H -0.17 0.25 0.05 -0.55 8.46 8.04 9rubB1 ARG 375 HA -0.16 0.14 0.53 -0.75 4.34 4.10 9rubB1 ARG 375 HB2 -0.18 -0.06 0.14 -0.04 1.90 1.75 9rubB1 ARG 375 HB3 -0.16 0.02 0.04 -0.04 1.80 1.67 9rubB1 ARG 375 HG2 -0.17 0.10 -0.00 -0.04 1.67 1.55 9rubB1 ARG 375 HG3 -0.23 -0.06 -0.01 -0.04 1.67 1.33 9rubB1 ARG 375 HD2 -0.26 0.03 0.05 -0.04 3.22 2.99 9rubB1 ARG 375 HD3 -0.23 -0.21 0.17 -0.04 3.22 2.91 9rubB1 MET 376 H -0.12 0.22 -0.15 -0.55 8.47 7.88 9rubB1 MET 376 HA -0.26 -0.08 0.30 -0.75 4.52 3.72 9rubB1 MET 376 HB2 -0.12 -0.04 -0.14 -0.04 2.15 1.82 9rubB1 MET 376 HB3 -0.05 0.17 -0.09 -0.04 2.03 2.02 9rubB1 MET 376 HG2 -1.42 0.04 -0.20 -0.04 2.63 1.01 9rubB1 MET 376 HG3 -0.38 -0.07 -0.13 -0.04 2.56 1.94 9rubB1 MET 376 HE3 0.26 0.06 -0.08 -0.04 2.10 2.30 9rubB1 PRO 377 HA 0.26 0.09 0.33 -0.51 4.44 4.61 9rubB1 PRO 377 HB2 0.14 0.00 -0.04 -0.04 2.28 2.34 9rubB1 PRO 377 HB3 0.25 0.05 -0.02 -0.04 2.02 2.26 9rubB1 PRO 377 HG2 0.24 0.05 0.01 -0.04 2.03 2.29 9rubB1 PRO 377 HG3 0.18 0.12 0.08 -0.04 2.03 2.38 9rubB1 PRO 377 HD2 0.02 -0.03 -0.51 -0.04 3.68 3.12 9rubB1 PRO 377 HD3 0.11 0.14 0.01 -0.04 3.65 3.87 9rubB1 GLY 378 H -0.03 0.29 -0.35 -0.55 8.43 7.80 9rubB1 GLY 378 HA2 0.03 0.05 0.43 -0.51 4.01 4.00 9rubB1 GLY 378 HA3 -0.03 0.07 0.28 -0.51 4.01 3.82 9rubB1 PHE 379 H -0.12 0.59 -0.04 -0.55 8.34 8.22 9rubB1 PHE 379 HA -0.16 0.01 0.58 -0.75 4.62 4.30 9rubB1 PHE 379 HB2 -0.21 -0.05 0.00 -0.04 3.15 2.85 9rubB1 PHE 379 HB3 -0.40 0.11 0.04 -0.04 3.06 2.77 9rubB1 PHE 379 HD2 -0.32 -0.02 -0.02 -0.04 7.28 6.88 9rubB1 PHE 379 HE2 -0.16 -0.01 -0.09 -0.04 7.38 7.09 9rubB1 PHE 379 HZ -0.11 -0.01 -0.10 -0.04 7.32 7.06 9rubB1 PHE 380 H -0.57 0.44 -0.15 -0.55 8.34 7.51 9rubB1 PHE 380 HA -0.86 0.08 0.43 -0.75 4.62 3.52 9rubB1 PHE 380 HB2 -1.54 0.21 -0.03 -0.04 3.15 1.75 9rubB1 PHE 380 HB3 -2.38 0.04 -0.09 -0.04 3.06 0.58 9rubB1 PHE 380 HD2 -0.61 0.06 -0.06 -0.04 7.28 6.63 9rubB1 PHE 380 HE2 -0.13 0.01 -0.18 -0.04 7.38 7.04 9rubB1 PHE 380 HZ -0.05 -0.00 -0.10 -0.04 7.32 7.13 9rubB1 GLU 381 H -0.11 0.13 -0.53 -0.55 8.60 7.54 9rubB1 GLU 381 HA 0.27 0.19 0.59 -0.75 4.29 4.60 9rubB1 GLU 381 HB2 0.14 0.07 0.10 -0.04 2.09 2.36 9rubB1 GLU 381 HB3 0.09 -0.00 0.03 -0.04 1.99 2.07 9rubB1 GLU 381 HG2 0.21 -0.01 -0.01 -0.04 2.34 2.48 9rubB1 GLU 381 HG3 0.14 -0.04 -0.05 -0.04 2.34 2.35 9rubB1 ASN 382 H 0.02 0.27 -0.00 -0.55 8.53 8.27 9rubB1 ASN 382 HA 0.07 0.07 0.43 -0.75 4.76 4.57 9rubB1 ASN 382 HB2 0.05 0.10 0.18 -0.04 2.88 3.16 9rubB1 ASN 382 HB3 0.07 -0.03 0.05 -0.04 2.79 2.85 9rubB1 ASN 382 HD21 0.02 -0.04 0.01 -0.04 7.03 6.98 9rubB1 ASN 382 HD22 0.03 0.00 0.02 -0.04 7.74 7.75 9rubB1 LEU 383 H -0.02 0.35 -0.11 -0.55 8.37 8.03 9rubB1 LEU 383 HA 0.13 -0.02 0.44 -0.75 4.35 4.15 9rubB1 LEU 383 HB2 0.06 -0.10 0.08 -0.04 1.64 1.64 9rubB1 LEU 383 HB3 -0.24 0.26 0.16 -0.04 1.64 1.78 9rubB1 LEU 383 HG -0.02 -0.09 -0.33 -0.04 1.64 1.16 9rubB1 LEU 383 HD13 0.16 -0.01 -0.02 -0.04 0.93 1.02 9rubB1 LEU 383 HD23 -0.22 0.00 -0.14 -0.04 0.89 0.49 9rubB1 GLY 384 H 0.01 0.09 -0.62 -0.55 8.43 7.36 9rubB1 GLY 384 HA2 0.16 0.17 0.27 -0.51 4.01 4.11 9rubB1 GLY 384 HA3 0.11 0.06 0.62 -0.51 4.01 4.29 9rubB1 ASN 385 H 0.01 0.01 -0.13 -0.55 8.53 7.88 9rubB1 ASN 385 HA 0.42 0.26 0.75 -0.75 4.76 5.44 9rubB1 ASN 385 HB2 0.13 -0.14 0.18 -0.04 2.88 3.01 9rubB1 ASN 385 HB3 0.11 0.10 -0.01 -0.04 2.79 2.95 9rubB1 ASN 385 HD21 0.03 0.02 -0.10 -0.04 7.03 6.94 9rubB1 ASN 385 HD22 0.02 0.07 -0.09 -0.04 7.74 7.70 9rubB1 ALA 386 H 0.08 0.13 0.06 -0.55 8.40 8.13 9rubB1 ALA 386 HA -0.14 0.20 0.62 -0.75 4.34 4.26 9rubB1 ALA 386 HB3 -0.88 0.04 0.04 -0.04 1.41 0.56 9rubB1 ASN 387 H 0.04 0.11 -0.10 -0.55 8.53 8.03 9rubB1 ASN 387 HA 0.34 0.24 0.27 -0.75 4.76 4.86 9rubB1 ASN 387 HB2 0.11 -0.01 0.09 -0.04 2.88 3.02 9rubB1 ASN 387 HB3 0.19 0.05 0.18 -0.04 2.79 3.17 9rubB1 ASN 387 HD21 0.16 0.00 0.05 -0.04 7.03 7.19 9rubB1 ASN 387 HD22 0.14 0.07 0.02 -0.04 7.74 7.93 9rubB1 VAL 388 H -0.03 0.52 -0.01 -0.55 8.24 8.17 9rubB1 VAL 388 HA -0.09 0.10 0.57 -0.75 4.13 3.96 9rubB1 VAL 388 HB -0.02 -0.24 -0.57 -0.04 2.12 1.25 9rubB1 VAL 388 HG13 0.04 0.01 -0.25 -0.04 0.97 0.73 9rubB1 VAL 388 HG23 0.01 0.02 -0.23 -0.04 0.95 0.70 9rubB1 ILE 389 H -0.17 0.35 0.22 -0.55 8.25 8.09 9rubB1 ILE 389 HA -0.27 0.11 0.75 -0.75 4.18 4.01 9rubB1 ILE 389 HB -0.34 -0.07 -0.01 -0.04 1.89 1.43 9rubB1 ILE 389 HG12 -0.51 0.05 -0.08 -0.04 1.49 0.91 9rubB1 ILE 389 HG13 -0.37 -0.04 -0.12 -0.04 1.21 0.63 9rubB1 ILE 389 HG23 -0.62 -0.00 -0.29 -0.04 0.93 -0.02 9rubB1 ILE 389 HD13 -0.88 0.00 -0.17 -0.04 0.88 -0.21 9rubB1 LEU 390 H -0.13 0.59 0.24 -0.55 8.37 8.53 9rubB1 LEU 390 HA -0.05 0.15 0.65 -0.75 4.35 4.34 9rubB1 LEU 390 HB2 0.00 0.05 -0.16 -0.04 1.64 1.49 9rubB1 LEU 390 HB3 0.02 -0.01 0.04 -0.04 1.64 1.65 9rubB1 LEU 390 HG -0.01 -0.01 -0.10 -0.04 1.64 1.48 9rubB1 LEU 390 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 9rubB1 LEU 390 HD23 0.04 -0.01 -0.31 -0.04 0.89 0.56 9rubB1 THR 391 H -0.02 0.60 0.14 -0.55 8.28 8.45 9rubB1 THR 391 HA 0.09 -0.02 0.27 -0.75 4.39 3.97 9rubB1 THR 391 HB -0.06 0.04 -0.17 -0.04 4.32 4.09 9rubB1 THR 391 HG23 -0.04 0.04 -0.01 -0.04 1.22 1.16 9rubB1 ALA 392 H 0.12 0.54 0.14 -0.55 8.40 8.66 9rubB1 ALA 392 HA 0.06 0.36 1.06 -0.75 4.34 5.07 9rubB1 ALA 392 HB3 0.16 -0.05 0.03 -0.04 1.41 1.51 9rubB1 GLY 393 H 0.13 0.01 0.04 -0.55 8.43 8.06 9rubB1 GLY 393 HA2 0.10 0.19 0.61 -0.51 4.01 4.41 9rubB1 GLY 393 HA3 0.00 0.09 0.32 -0.51 4.01 3.90 9rubB1 GLY 394 H 0.08 0.15 0.08 -0.55 8.43 8.20 9rubB1 GLY 394 HA2 0.21 0.18 0.31 -0.51 4.01 4.21 9rubB1 GLY 394 HA3 0.11 0.06 0.33 -0.51 4.01 4.01 9rubB1 GLY 395 H 0.11 0.08 -0.18 -0.55 8.43 7.90 9rubB1 GLY 395 HA2 0.07 0.09 0.47 -0.51 4.01 4.12 9rubB1 GLY 395 HA3 0.05 0.12 0.26 -0.51 4.01 3.93 9rubB1 ALA 396 H 0.26 0.03 -0.24 -0.55 8.40 7.90 9rubB1 ALA 396 HA 0.11 0.02 0.52 -0.75 4.34 4.24 9rubB1 ALA 396 HB3 0.22 0.04 -0.02 -0.04 1.41 1.60 9rubB1 PHE 397 H 0.54 0.38 0.07 -0.55 8.34 8.78 9rubB1 PHE 397 HA 0.10 0.07 0.34 -0.75 4.62 4.37 9rubB1 PHE 397 HB2 0.09 0.02 0.00 -0.04 3.15 3.22 9rubB1 PHE 397 HB3 0.07 0.02 0.08 -0.04 3.06 3.18 9rubB1 PHE 397 HD2 0.07 0.10 0.11 -0.04 7.28 7.53 9rubB1 PHE 397 HE2 0.01 0.03 0.06 -0.04 7.38 7.45 9rubB1 PHE 397 HZ -0.05 0.03 0.08 -0.04 7.32 7.33 9rubB1 GLY 398 H 0.34 -0.04 -0.76 -0.55 8.43 7.43 9rubB1 GLY 398 HA2 0.06 0.01 0.42 -0.51 4.01 3.99 9rubB1 GLY 398 HA3 0.42 0.19 0.29 -0.51 4.01 4.41 9rubB1 HIS 399 H 0.27 0.17 -0.28 -0.55 8.41 8.03 9rubB1 HIS 399 HA -0.06 -0.00 0.41 -0.75 4.63 4.23 9rubB1 HIS 399 HB2 0.14 0.08 0.14 -0.04 3.26 3.57 9rubB1 HIS 399 HB3 0.05 0.14 0.07 -0.04 3.20 3.41 9rubB1 HIS 399 HD2 0.10 0.03 -0.07 -0.04 6.97 6.98 9rubB1 HIS 399 HE1 0.04 0.02 -0.10 -0.04 7.75 7.66 9rubB1 ILE 400 H -0.05 0.16 0.21 -0.55 8.25 8.02 9rubB1 ILE 400 HA 0.04 0.15 0.42 -0.75 4.18 4.03 9rubB1 ILE 400 HB -0.06 0.07 0.15 -0.04 1.89 2.01 9rubB1 ILE 400 HG12 0.04 -0.02 0.10 -0.04 1.49 1.56 9rubB1 ILE 400 HG13 0.01 0.03 0.13 -0.04 1.21 1.34 9rubB1 ILE 400 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 9rubB1 ILE 400 HD13 0.01 0.01 0.02 -0.04 0.88 0.87 9rubB1 ASP 401 H 0.46 0.10 -0.44 -0.55 8.40 7.96 9rubB1 ASP 401 HA 0.05 0.21 0.74 -0.75 4.63 4.87 9rubB1 ASP 401 HB2 -0.12 -0.05 -0.01 -0.04 2.71 2.49 9rubB1 ASP 401 HB3 0.00 0.02 0.10 -0.04 2.70 2.79 9rubB1 GLY 402 H 0.06 0.28 -0.36 -0.55 8.43 7.87 9rubB1 GLY 402 HA2 0.01 0.31 0.26 -0.51 4.01 4.08 9rubB1 GLY 402 HA3 -0.03 0.03 0.33 -0.51 4.01 3.83 9rubB1 PRO 403 HA -0.24 -0.04 0.31 -0.51 4.44 3.97 9rubB1 PRO 403 HB2 -0.07 0.04 0.17 -0.04 2.28 2.38 9rubB1 PRO 403 HB3 -0.07 0.06 0.02 -0.04 2.02 1.99 9rubB1 PRO 403 HG2 -0.10 0.08 0.07 -0.04 2.03 2.04 9rubB1 PRO 403 HG3 -0.56 -0.03 0.03 -0.04 2.03 1.43 9rubB1 PRO 403 HD2 -0.06 0.18 0.18 -0.04 3.68 3.94 9rubB1 PRO 403 HD3 -0.08 0.14 0.17 -0.04 3.65 3.84 9rubB1 VAL 404 H -0.10 0.25 0.08 -0.55 8.24 7.92 9rubB1 VAL 404 HA -0.23 0.03 0.33 -0.75 4.13 3.51 9rubB1 VAL 404 HB -0.10 0.07 -0.09 -0.04 2.12 1.96 9rubB1 VAL 404 HG13 -0.09 0.06 -0.11 -0.04 0.97 0.79 9rubB1 VAL 404 HG23 -0.06 0.00 0.01 -0.04 0.95 0.86 9rubB1 ALA 405 H -0.17 0.21 -0.44 -0.55 8.40 7.45 9rubB1 ALA 405 HA -0.16 0.04 0.50 -0.75 4.34 3.96 9rubB1 ALA 405 HB3 -0.47 0.03 -0.09 -0.04 1.41 0.83 9rubB1 GLY 406 H -0.16 0.74 0.06 -0.55 8.43 8.53 9rubB1 GLY 406 HA2 0.14 -0.01 0.52 -0.51 4.01 4.15 9rubB1 GLY 406 HA3 0.06 0.10 0.57 -0.51 4.01 4.23 9rubB1 ALA 407 H -0.12 0.50 -0.18 -0.55 8.40 8.06 9rubB1 ALA 407 HA -0.01 -0.07 0.26 -0.75 4.34 3.77 9rubB1 ALA 407 HB3 -0.48 0.06 -0.16 -0.04 1.41 0.79 9rubB1 ARG 408 H -0.08 0.36 -0.24 -0.55 8.46 7.94 9rubB1 ARG 408 HA 0.03 0.14 0.56 -0.75 4.34 4.32 9rubB1 ARG 408 HB2 -0.04 0.00 0.23 -0.04 1.90 2.05 9rubB1 ARG 408 HB3 0.03 -0.14 0.05 -0.04 1.80 1.70 9rubB1 ARG 408 HG2 0.01 -0.03 0.12 -0.04 1.67 1.73 9rubB1 ARG 408 HG3 -0.05 0.12 0.15 -0.04 1.67 1.85 9rubB1 ARG 408 HD2 -0.01 -0.05 0.05 -0.04 3.22 3.17 9rubB1 ARG 408 HD3 -0.03 0.15 0.14 -0.04 3.22 3.43 9rubB1 SER 409 H 0.06 0.74 -0.15 -0.55 8.46 8.56 9rubB1 SER 409 HA 0.14 -0.08 0.19 -0.75 4.49 3.99 9rubB1 SER 409 HB2 0.16 -0.13 -0.12 -0.04 3.95 3.82 9rubB1 SER 409 HB3 0.21 0.02 -0.02 -0.04 3.93 4.09 9rubB1 LEU 410 H 0.10 0.43 -0.29 -0.55 8.37 8.07 9rubB1 LEU 410 HA 0.13 -0.06 0.49 -0.75 4.35 4.15 9rubB1 LEU 410 HB2 0.10 0.23 0.09 -0.04 1.64 2.01 9rubB1 LEU 410 HB3 0.12 -0.00 -0.11 -0.04 1.64 1.61 9rubB1 LEU 410 HG 0.10 0.06 -0.00 -0.04 1.64 1.76 9rubB1 LEU 410 HD13 0.11 -0.03 -0.17 -0.04 0.93 0.80 9rubB1 LEU 410 HD23 0.05 -0.04 -0.13 -0.04 0.89 0.72 9rubB1 ARG 411 H 0.14 0.52 0.02 -0.55 8.46 8.59 9rubB1 ARG 411 HA 0.46 0.06 0.53 -0.75 4.34 4.63 9rubB1 ARG 411 HB2 0.20 0.04 0.18 -0.04 1.90 2.28 9rubB1 ARG 411 HB3 0.17 0.08 0.21 -0.04 1.80 2.21 9rubB1 ARG 411 HG2 0.23 -0.01 -0.03 -0.04 1.67 1.82 9rubB1 ARG 411 HG3 0.70 -0.10 0.14 -0.04 1.67 2.36 9rubB1 ARG 411 HD2 0.39 0.02 0.04 -0.04 3.22 3.63 9rubB1 ARG 411 HD3 0.38 0.02 0.08 -0.04 3.22 3.66 9rubB1 GLN 412 H 0.13 0.69 -0.15 -0.55 8.47 8.59 9rubB1 GLN 412 HA 0.07 -0.00 0.31 -0.75 4.36 3.98 9rubB1 GLN 412 HB2 0.14 0.06 0.17 -0.04 2.15 2.48 9rubB1 GLN 412 HB3 0.24 -0.06 0.05 -0.04 2.02 2.20 9rubB1 GLN 412 HG2 0.12 -0.02 0.03 -0.04 2.40 2.48 9rubB1 GLN 412 HG3 0.12 0.06 0.06 -0.04 2.39 2.59 9rubB1 GLN 412 HE21 0.10 -0.15 -0.08 -0.04 6.97 6.80 9rubB1 GLN 412 HE22 0.11 0.10 0.01 -0.04 7.69 7.86 9rubB1 ALA 413 H 0.12 0.36 0.04 -0.55 8.40 8.38 9rubB1 ALA 413 HA 0.01 -0.03 0.23 -0.75 4.34 3.79 9rubB1 ALA 413 HB3 0.13 -0.03 0.16 -0.04 1.41 1.63 9rubB1 TRP 414 H 0.33 0.37 -0.48 -0.55 7.97 7.65 9rubB1 TRP 414 HA 0.02 0.01 0.58 -0.75 4.62 4.48 9rubB1 TRP 414 HB2 -0.05 -0.06 0.05 -0.04 3.23 3.13 9rubB1 TRP 414 HB3 0.03 0.14 0.19 -0.04 3.23 3.54 9rubB1 TRP 414 HD1 -0.42 -0.02 -0.01 -0.04 7.22 6.73 9rubB1 TRP 414 HE1 -0.09 0.01 -0.02 -0.04 10.20 10.06 9rubB1 TRP 414 HE3 0.00 0.00 0.18 -0.04 7.59 7.73 9rubB1 TRP 414 HZ2 -0.14 0.11 -0.04 -0.04 7.44 7.33 9rubB1 TRP 414 HZ3 -0.00 -0.00 0.07 -0.04 7.13 7.15 9rubB1 TRP 414 HH2 -0.06 0.06 0.01 -0.04 7.19 7.16 9rubB1 GLN 415 H -0.41 0.52 0.10 -0.55 8.47 8.13 9rubB1 GLN 415 HA -0.84 -0.01 0.37 -0.75 4.36 3.12 9rubB1 GLN 415 HB2 -0.37 0.10 0.20 -0.04 2.15 2.04 9rubB1 GLN 415 HB3 -0.30 -0.02 0.07 -0.04 2.02 1.72 9rubB1 GLN 415 HG2 -0.49 -0.01 0.06 -0.04 2.40 1.92 9rubB1 GLN 415 HG3 -0.72 0.01 0.10 -0.04 2.39 1.75 9rubB1 GLN 415 HE21 0.01 0.00 -0.01 -0.04 6.97 6.94 9rubB1 GLN 415 HE22 -0.14 0.02 0.01 -0.04 7.69 7.54 9rubB1 ALA 416 H -0.80 0.39 -0.12 -0.55 8.40 7.33 9rubB1 ALA 416 HA -0.50 -0.08 0.30 -0.75 4.34 3.30 9rubB1 ALA 416 HB3 -0.45 0.03 0.13 -0.04 1.41 1.09 9rubB1 TRP 417 H 0.04 0.29 -0.34 -0.55 7.97 7.42 9rubB1 TRP 417 HA -0.08 -0.00 0.55 -0.75 4.62 4.33 9rubB1 TRP 417 HB2 0.09 -0.08 0.12 -0.04 3.23 3.32 9rubB1 TRP 417 HB3 -0.10 0.05 0.20 -0.04 3.23 3.35 9rubB1 TRP 417 HD1 0.08 -0.05 -0.02 -0.04 7.22 7.19 9rubB1 TRP 417 HE1 0.06 -0.03 -0.17 -0.04 10.20 10.02 9rubB1 TRP 417 HE3 -0.22 0.03 -0.16 -0.04 7.59 7.20 9rubB1 TRP 417 HZ2 0.01 0.17 -0.15 -0.04 7.44 7.43 9rubB1 TRP 417 HZ3 -0.08 -0.13 -0.12 -0.04 7.13 6.76 9rubB1 TRP 417 HH2 -0.04 -0.08 -0.07 -0.04 7.19 6.96 9rubB1 ARG 418 H -0.28 0.52 0.09 -0.55 8.46 8.23 9rubB1 ARG 418 HA -0.70 0.02 0.47 -0.75 4.34 3.38 9rubB1 ARG 418 HB2 -0.52 -0.03 0.05 -0.04 1.90 1.35 9rubB1 ARG 418 HB3 -0.50 0.00 0.15 -0.04 1.80 1.41 9rubB1 ARG 418 HG2 -0.25 0.00 -0.09 -0.04 1.67 1.29 9rubB1 ARG 418 HG3 -0.10 -0.03 -0.01 -0.04 1.67 1.50 9rubB1 ARG 418 HD2 -0.98 -0.05 -0.04 -0.04 3.22 2.11 9rubB1 ARG 418 HD3 -0.48 -0.00 -0.03 -0.04 3.22 2.67 9rubB1 ASP 419 H -0.36 0.63 -0.03 -0.55 8.40 8.09 9rubB1 ASP 419 HA -0.22 0.05 0.47 -0.75 4.63 4.18 9rubB1 ASP 419 HB2 -0.22 0.11 0.01 -0.04 2.71 2.57 9rubB1 ASP 419 HB3 -0.13 -0.06 0.12 -0.04 2.70 2.59 9rubB1 GLY 420 H -0.39 0.33 -0.74 -0.55 8.43 7.09 9rubB1 GLY 420 HA2 -0.26 0.05 0.27 -0.51 4.01 3.55 9rubB1 GLY 420 HA3 -0.18 -0.03 0.37 -0.51 4.01 3.66 9rubB1 VAL 421 H -0.13 0.31 -0.24 -0.55 8.24 7.63 9rubB1 VAL 421 HA -0.01 0.11 0.66 -0.75 4.13 4.14 9rubB1 VAL 421 HB 0.01 -0.12 0.06 -0.04 2.12 2.02 9rubB1 VAL 421 HG13 0.10 -0.03 -0.08 -0.04 0.97 0.91 9rubB1 VAL 421 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.81 9rubB1 PRO 422 HA 0.06 0.24 0.33 -0.51 4.44 4.56 9rubB1 PRO 422 HB2 0.08 -0.08 0.29 -0.04 2.28 2.53 9rubB1 PRO 422 HB3 0.08 0.11 0.10 -0.04 2.02 2.26 9rubB1 PRO 422 HG2 0.05 -0.06 0.12 -0.04 2.03 2.09 9rubB1 PRO 422 HG3 0.04 0.09 0.11 -0.04 2.03 2.23 9rubB1 PRO 422 HD2 0.03 0.09 0.21 -0.04 3.68 3.96 9rubB1 PRO 422 HD3 0.01 0.34 0.26 -0.04 3.65 4.22 9rubB1 VAL 423 H 0.02 0.51 0.23 -0.55 8.24 8.46 9rubB1 VAL 423 HA 0.07 0.01 0.42 -0.75 4.13 3.87 9rubB1 VAL 423 HB -0.09 0.09 -0.10 -0.04 2.12 1.98 9rubB1 VAL 423 HG13 -0.19 0.00 -0.09 -0.04 0.97 0.65 9rubB1 VAL 423 HG23 0.13 0.02 -0.03 -0.04 0.95 1.04 9rubB1 LEU 424 H 0.01 0.77 0.47 -0.55 8.37 9.08 9rubB1 LEU 424 HA -0.03 0.04 0.41 -0.75 4.35 4.02 9rubB1 LEU 424 HB2 0.05 0.11 0.21 -0.04 1.64 1.98 9rubB1 LEU 424 HB3 0.04 0.02 -0.03 -0.04 1.64 1.63 9rubB1 LEU 424 HG -0.04 -0.02 0.04 -0.04 1.64 1.58 9rubB1 LEU 424 HD13 0.23 0.00 -0.03 -0.04 0.93 1.09 9rubB1 LEU 424 HD23 0.09 0.02 -0.05 -0.04 0.89 0.91 9rubB1 ASP 425 H 0.06 0.12 -0.27 -0.55 8.40 7.76 9rubB1 ASP 425 HA 0.03 0.17 0.45 -0.75 4.63 4.52 9rubB1 ASP 425 HB2 0.09 -0.10 -0.08 -0.04 2.71 2.58 9rubB1 ASP 425 HB3 0.05 0.08 -0.06 -0.04 2.70 2.72 9rubB1 TYR 426 H 0.19 -0.04 -0.42 -0.55 8.29 7.47 9rubB1 TYR 426 HA 0.17 0.14 0.27 -0.75 4.56 4.39 9rubB1 TYR 426 HB2 0.02 -0.01 -0.06 -0.04 3.06 2.96 9rubB1 TYR 426 HB3 -0.00 -0.03 -0.01 -0.04 2.98 2.90 9rubB1 TYR 426 HD2 -0.13 0.02 -0.15 -0.04 7.15 6.85 9rubB1 TYR 426 HE2 -0.34 -0.02 -0.03 -0.04 6.85 6.41 9rubB1 ALA 427 H 0.17 0.38 -0.56 -0.55 8.40 7.84 9rubB1 ALA 427 HA 0.21 -0.19 0.30 -0.75 4.34 3.90 9rubB1 ALA 427 HB3 -0.03 0.09 0.06 -0.04 1.41 1.49 9rubB1 ARG 428 H 0.03 0.24 -0.50 -0.55 8.46 7.67 9rubB1 ARG 428 HA -0.01 -0.04 0.42 -0.75 4.34 3.96 9rubB1 ARG 428 HB2 -0.01 0.03 0.25 -0.04 1.90 2.13 9rubB1 ARG 428 HB3 -0.02 -0.07 0.09 -0.04 1.80 1.75 9rubB1 ARG 428 HG2 -0.02 0.02 0.17 -0.04 1.67 1.79 9rubB1 ARG 428 HG3 0.01 -0.10 0.31 -0.04 1.67 1.84 9rubB1 ARG 428 HD2 -0.01 -0.11 0.07 -0.04 3.22 3.12 9rubB1 ARG 428 HD3 -0.02 0.10 0.11 -0.04 3.22 3.37 9rubB1 GLU 429 H -0.06 0.13 0.08 -0.55 8.60 8.21 9rubB1 GLU 429 HA -0.19 -0.05 0.32 -0.75 4.29 3.62 9rubB1 GLU 429 HB2 -0.36 0.31 0.12 -0.04 2.09 2.12 9rubB1 GLU 429 HB3 -0.87 -0.10 -0.05 -0.04 1.99 0.93 9rubB1 GLU 429 HG2 -0.19 -0.12 0.07 -0.04 2.34 2.05 9rubB1 GLU 429 HG3 -0.14 0.18 0.08 -0.04 2.34 2.42 9rubB1 HIS 430 H -0.00 0.53 -0.06 -0.55 8.41 8.34 9rubB1 HIS 430 HA -0.05 0.11 0.76 -0.75 4.63 4.70 9rubB1 HIS 430 HB2 0.03 -0.18 0.09 -0.04 3.26 3.17 9rubB1 HIS 430 HB3 -0.02 0.01 0.08 -0.04 3.20 3.24 9rubB1 HIS 430 HD2 -0.18 0.01 -0.02 -0.04 6.97 6.73 9rubB1 HIS 430 HE1 -1.04 0.01 -0.01 -0.04 7.75 6.67 9rubB1 LYS 431 H 0.04 0.21 0.10 -0.55 8.42 8.22 9rubB1 LYS 431 HA 0.07 0.16 0.39 -0.75 4.32 4.19 9rubB1 LYS 431 HB2 0.03 0.05 0.13 -0.04 1.87 2.04 9rubB1 LYS 431 HB3 0.07 -0.01 -0.01 -0.04 1.79 1.81 9rubB1 LYS 431 HG2 0.05 0.00 -0.03 -0.04 1.46 1.44 9rubB1 LYS 431 HG3 0.06 0.01 -0.00 -0.04 1.46 1.48 9rubB1 LYS 431 HD2 0.02 0.04 -0.02 -0.04 1.69 1.68 9rubB1 LYS 431 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 9rubB1 LYS 431 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 9rubB1 LYS 431 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 9rubB1 GLU 432 H 0.12 0.12 -0.09 -0.55 8.60 8.20 9rubB1 GLU 432 HA 0.29 0.03 0.31 -0.75 4.29 4.16 9rubB1 GLU 432 HB2 0.12 -0.01 -0.01 -0.04 2.09 2.15 9rubB1 GLU 432 HB3 0.08 0.09 -0.03 -0.04 1.99 2.09 9rubB1 GLU 432 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 9rubB1 GLU 432 HG3 0.06 -0.09 0.06 -0.04 2.34 2.32 9rubB1 LEU 433 H 0.19 0.15 -0.25 -0.55 8.37 7.92 9rubB1 LEU 433 HA 0.19 0.04 0.43 -0.75 4.35 4.25 9rubB1 LEU 433 HB2 0.18 0.00 0.08 -0.04 1.64 1.87 9rubB1 LEU 433 HB3 0.23 0.10 0.11 -0.04 1.64 2.04 9rubB1 LEU 433 HG 0.14 0.07 0.03 -0.04 1.64 1.83 9rubB1 LEU 433 HD13 0.22 0.02 -0.16 -0.04 0.93 0.97 9rubB1 LEU 433 HD23 0.25 -0.03 -0.17 -0.04 0.89 0.91 9rubB1 ALA 434 H 0.18 0.55 0.06 -0.55 8.40 8.64 9rubB1 ALA 434 HA 0.15 -0.07 0.30 -0.75 4.34 3.96 9rubB1 ALA 434 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 9rubB1 ARG 435 H 0.16 0.45 -0.59 -0.55 8.46 7.92 9rubB1 ARG 435 HA 0.02 0.02 0.68 -0.75 4.34 4.31 9rubB1 ARG 435 HB2 0.13 0.20 -0.08 -0.04 1.90 2.11 9rubB1 ARG 435 HB3 0.14 -0.04 -0.01 -0.04 1.80 1.85 9rubB1 ARG 435 HG2 -0.01 -0.09 0.06 -0.04 1.67 1.59 9rubB1 ARG 435 HG3 0.06 0.04 -0.02 -0.04 1.67 1.72 9rubB1 ARG 435 HD2 0.11 0.02 -0.08 -0.04 3.22 3.23 9rubB1 ARG 435 HD3 0.28 -0.04 -0.09 -0.04 3.22 3.32 9rubB1 ALA 436 H 0.13 1.15 0.16 -0.55 8.40 9.28 9rubB1 ALA 436 HA -0.07 -0.03 0.53 -0.75 4.34 4.01 9rubB1 ALA 436 HB3 0.11 -0.01 0.16 -0.04 1.41 1.62 9rubB1 PHE 437 H 0.30 0.30 -0.25 -0.55 8.34 8.15 9rubB1 PHE 437 HA -0.38 0.02 0.27 -0.75 4.62 3.78 9rubB1 PHE 437 HB2 -0.60 0.16 -0.04 -0.04 3.15 2.63 9rubB1 PHE 437 HB3 -1.40 -0.07 0.02 -0.04 3.06 1.57 9rubB1 PHE 437 HD2 -0.29 -0.02 -0.05 -0.04 7.28 6.88 9rubB1 PHE 437 HE2 -0.17 0.02 -0.10 -0.04 7.38 7.08 9rubB1 PHE 437 HZ -0.49 -0.04 -0.30 -0.04 7.32 6.45 9rubB1 GLU 438 H -0.05 0.13 -0.58 -0.55 8.60 7.56 9rubB1 GLU 438 HA 0.12 0.08 0.48 -0.75 4.29 4.22 9rubB1 GLU 438 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 9rubB1 GLU 438 HB3 0.06 0.00 -0.01 -0.04 1.99 2.00 9rubB1 GLU 438 HG2 0.29 -0.04 0.02 -0.04 2.34 2.57 9rubB1 GLU 438 HG3 0.39 -0.00 -0.06 -0.04 2.34 2.63 9rubB1 SER 439 H -0.14 0.24 -0.38 -0.55 8.46 7.64 9rubB1 SER 439 HA -0.23 0.02 0.48 -0.75 4.49 4.01 9rubB1 SER 439 HB2 -0.09 0.28 0.30 -0.04 3.95 4.40 9rubB1 SER 439 HB3 -0.68 -0.02 -0.08 -0.04 3.93 3.11 9rubB1 PHE 440 H 0.07 0.41 -0.09 -0.55 8.34 8.18 9rubB1 PHE 440 HA -0.02 0.20 0.77 -0.75 4.62 4.82 9rubB1 PHE 440 HB2 -0.10 -0.00 0.14 -0.04 3.15 3.14 9rubB1 PHE 440 HB3 -0.05 -0.10 0.05 -0.04 3.06 2.92 9rubB1 PHE 440 HD2 -0.05 0.10 0.01 -0.04 7.28 7.30 9rubB1 PHE 440 HE2 0.02 0.00 -0.01 -0.04 7.38 7.35 9rubB1 PHE 440 HZ 0.06 0.28 0.17 -0.04 7.32 7.78 9rubB1 PRO 441 HA 0.14 0.18 0.40 -0.51 4.44 4.64 9rubB1 PRO 441 HB2 0.12 -0.06 0.09 -0.04 2.28 2.39 9rubB1 PRO 441 HB3 0.22 0.03 0.04 -0.04 2.02 2.27 9rubB1 PRO 441 HG2 0.07 0.04 0.05 -0.04 2.03 2.15 9rubB1 PRO 441 HG3 0.13 0.18 -0.04 -0.04 2.03 2.26 9rubB1 PRO 441 HD2 0.02 0.04 0.17 -0.04 3.68 3.87 9rubB1 PRO 441 HD3 -0.04 0.53 -0.63 -0.04 3.65 3.47 9rubB1 GLY 442 H 0.09 0.20 -0.04 -0.55 8.43 8.14 9rubB1 GLY 442 HA2 0.11 0.11 0.41 -0.51 4.01 4.14 9rubB1 GLY 442 HA3 0.07 0.06 0.25 -0.51 4.01 3.88 9rubB1 ASP 443 H 0.06 0.11 -0.42 -0.55 8.40 7.61 9rubB1 ASP 443 HA -0.04 0.08 0.40 -0.75 4.63 4.31 9rubB1 ASP 443 HB2 0.05 -0.07 -0.02 -0.04 2.71 2.63 9rubB1 ASP 443 HB3 -0.06 0.07 -0.05 -0.04 2.70 2.62 9rubB1 ALA 444 H 0.00 0.18 -0.30 -0.55 8.40 7.73 9rubB1 ALA 444 HA -0.18 0.01 0.46 -0.75 4.34 3.88 9rubB1 ALA 444 HB3 -0.67 0.07 0.17 -0.04 1.41 0.93 9rubB1 ASP 445 H 0.38 0.47 0.10 -0.55 8.40 8.80 9rubB1 ASP 445 HA 0.51 -0.04 0.15 -0.75 4.63 4.50 9rubB1 ASP 445 HB2 0.20 0.08 0.07 -0.04 2.71 3.02 9rubB1 ASP 445 HB3 0.20 -0.02 0.27 -0.04 2.70 3.10 9rubB1 GLN 446 H 0.08 0.17 0.08 -0.55 8.47 8.26 9rubB1 GLN 446 HA 0.07 0.09 0.57 -0.75 4.36 4.34 9rubB1 GLN 446 HB2 0.02 -0.04 0.13 -0.04 2.15 2.22 9rubB1 GLN 446 HB3 0.04 0.06 -0.20 -0.04 2.02 1.87 9rubB1 GLN 446 HG2 -0.01 0.08 -0.13 -0.04 2.40 2.30 9rubB1 GLN 446 HG3 -0.04 0.05 -0.46 -0.04 2.39 1.90 9rubB1 GLN 446 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.85 9rubB1 GLN 446 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 9rubB1 ILE 447 H -0.04 0.24 0.23 -0.55 8.25 8.13 9rubB1 ILE 447 HA -0.20 0.11 0.74 -0.75 4.18 4.08 9rubB1 ILE 447 HB -0.42 0.11 0.21 -0.04 1.89 1.75 9rubB1 ILE 447 HG12 -0.22 -0.05 0.04 -0.04 1.49 1.23 9rubB1 ILE 447 HG13 -0.17 0.04 0.05 -0.04 1.21 1.09 9rubB1 ILE 447 HG23 -1.22 0.04 -0.07 -0.04 0.93 -0.36 9rubB1 ILE 447 HD13 -0.23 0.01 -0.12 -0.04 0.88 0.50 9rubB1 TYR 448 H 0.06 0.34 0.18 -0.55 8.29 8.32 9rubB1 TYR 448 HA 0.16 0.19 0.63 -0.75 4.56 4.78 9rubB1 TYR 448 HB2 0.19 -0.03 0.15 -0.04 3.06 3.33 9rubB1 TYR 448 HB3 0.43 -0.01 0.05 -0.04 2.98 3.41 9rubB1 TYR 448 HD2 -0.19 0.00 0.01 -0.04 7.15 6.93 9rubB1 TYR 448 HE2 -0.16 -0.04 -0.00 -0.04 6.85 6.60 9rubB1 PRO 449 HA 0.26 -0.08 0.29 -0.51 4.44 4.40 9rubB1 PRO 449 HB2 0.12 0.04 -0.05 -0.04 2.28 2.35 9rubB1 PRO 449 HB3 0.11 0.04 -0.05 -0.04 2.02 2.07 9rubB1 PRO 449 HG2 0.09 0.07 -0.08 -0.04 2.03 2.07 9rubB1 PRO 449 HG3 0.10 0.05 -0.21 -0.04 2.03 1.93 9rubB1 PRO 449 HD2 0.17 0.15 -0.02 -0.04 3.68 3.94 9rubB1 PRO 449 HD3 0.11 0.20 -0.75 -0.04 3.65 3.17 9rubB1 GLY 450 H 0.15 0.11 0.14 -0.55 8.43 8.29 9rubB1 GLY 450 HA2 -0.10 -0.03 0.38 -0.51 4.01 3.74 9rubB1 GLY 450 HA3 0.01 0.10 0.42 -0.51 4.01 4.03 9rubB1 TRP 451 H 0.11 0.09 0.01 -0.55 7.97 7.63 9rubB1 TRP 451 HA 0.02 0.15 0.39 -0.75 4.62 4.42 9rubB1 TRP 451 HB2 0.02 -0.00 0.00 -0.04 3.23 3.21 9rubB1 TRP 451 HB3 0.27 0.43 0.02 -0.04 3.23 3.91 9rubB1 TRP 451 HD1 0.18 0.07 -0.08 -0.04 7.22 7.34 9rubB1 TRP 451 HE1 0.12 -0.03 0.10 -0.04 10.20 10.35 9rubB1 TRP 451 HE3 -0.12 0.01 -0.35 -0.04 7.59 7.09 9rubB1 TRP 451 HZ2 0.09 -0.02 0.01 -0.04 7.44 7.48 9rubB1 TRP 451 HZ3 -0.00 0.02 -0.15 -0.04 7.13 6.96 9rubB1 TRP 451 HH2 0.05 -0.00 -0.09 -0.04 7.19 7.11 9rubB1 ARG 452 H -0.80 -0.01 -0.08 -0.55 8.46 7.01 9rubB1 ARG 452 HA -0.70 -0.03 0.37 -0.75 4.34 3.23 9rubB1 ARG 452 HB2 -0.35 0.19 0.25 -0.04 1.90 1.95 9rubB1 ARG 452 HB3 -0.64 0.02 -0.01 -0.04 1.80 1.13 9rubB1 ARG 452 HG2 -1.17 -0.18 0.12 -0.04 1.67 0.40 9rubB1 ARG 452 HG3 -0.39 -0.05 0.07 -0.04 1.67 1.26 9rubB1 ARG 452 HD2 -0.29 -0.02 -0.02 -0.04 3.22 2.85 9rubB1 ARG 452 HD3 -0.47 0.07 -0.17 -0.04 3.22 2.60 9rubB1 LYS 453 H -0.18 0.05 -0.07 -0.55 8.42 7.66 9rubB1 LYS 453 HA -0.09 0.06 0.29 -0.75 4.32 3.83 9rubB1 LYS 453 HB2 -0.08 -0.05 0.10 -0.04 1.87 1.79 9rubB1 LYS 453 HB3 -0.04 0.07 -0.03 -0.04 1.79 1.75 9rubB1 LYS 453 HG2 -0.03 0.03 -0.11 -0.04 1.46 1.30 9rubB1 LYS 453 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.36 9rubB1 LYS 453 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 9rubB1 LYS 453 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 9rubB1 LYS 453 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.90 9rubB1 LYS 453 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 9rubB1 ALA 454 H -0.03 0.11 -0.44 -0.55 8.40 7.48 9rubB1 ALA 454 HA -0.01 0.07 0.53 -0.75 4.34 4.17 9rubB1 ALA 454 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 9rubB1 LEU 455 H -0.01 0.32 -0.09 -0.55 8.37 8.04 9rubB1 LEU 455 HA -0.04 0.12 0.68 -0.75 4.35 4.35 9rubB1 LEU 455 HB2 0.15 0.15 0.11 -0.04 1.64 1.99 9rubB1 LEU 455 HB3 0.08 -0.06 0.03 -0.04 1.64 1.65 9rubB1 LEU 455 HG -0.25 -0.03 0.03 -0.04 1.64 1.35 9rubB1 LEU 455 HD13 -0.27 0.02 -0.06 -0.04 0.93 0.58 9rubB1 LEU 455 HD23 -0.72 -0.03 -0.05 -0.04 0.89 0.05 9rubB1 GLY 456 H -0.03 0.38 -0.00 -0.55 8.43 8.23 9rubB1 GLY 456 HA2 -0.02 0.03 0.20 -0.51 4.01 3.71 9rubB1 GLY 456 HA3 -0.01 0.17 0.88 -0.51 4.01 4.54 9rubB1 VAL 457 H -0.05 0.35 0.18 -0.55 8.24 8.17 9rubB1 VAL 457 HA -0.05 0.13 0.30 -0.75 4.13 3.76 9rubB1 VAL 457 HB -0.04 -0.02 0.20 -0.04 2.12 2.21 9rubB1 VAL 457 HG13 -0.01 0.04 0.07 -0.04 0.97 1.03 9rubB1 VAL 457 HG23 0.06 0.02 -0.20 -0.04 0.95 0.79 9rubB1 GLU 458 H -0.07 0.12 0.09 -0.55 8.60 8.20 9rubB1 GLU 458 HA -0.08 0.01 0.34 -0.75 4.29 3.81 9rubB1 GLU 458 HB2 -0.11 0.02 -0.04 -0.04 2.09 1.92 9rubB1 GLU 458 HB3 -0.08 -0.11 0.09 -0.04 1.99 1.86 9rubB1 GLU 458 HG2 -0.04 0.02 0.10 -0.04 2.34 2.38 9rubB1 GLU 458 HG3 -0.03 0.03 0.05 -0.04 2.34 2.34 9rubB1 ASP 459 H -0.08 0.05 0.04 -0.55 8.40 7.86 9rubB1 ASP 459 HA -0.12 0.07 0.25 -0.75 4.63 4.07 9rubB1 ASP 459 HB2 -0.08 0.02 -0.31 -0.04 2.71 2.30 9rubB1 ASP 459 HB3 -0.06 0.02 0.03 -0.04 2.70 2.64