============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. PHE 5 1.000 43.629 31.153 12.764 -99.200 -91.000 TYR 12 0.840 57.801 31.945 4.359 -99.200 -91.000 TYR 16 0.840 58.918 35.144 10.230 -99.200 -91.000 TYR 17 0.840 63.419 43.360 4.123 -99.200 -91.000 TYR 21 0.840 66.752 42.761 15.440 -99.200 -91.000 PHE 32 1.000 71.197 31.557 6.395 -99.200 -91.000 TRP 58 1.040 52.302 25.477 4.825 -99.200 -91.000 TRP6 58 1.020 50.194 25.716 3.838 -99.200 -91.000 TRP 62 1.040 45.080 27.783 16.505 -99.200 -91.000 TRP6 62 1.020 45.135 27.569 18.877 -99.200 -91.000 TYR 72 0.840 60.278 33.120 22.409 -99.200 -91.000 TYR 77 0.840 70.723 41.915 10.551 -99.200 -91.000 TYR 89 0.840 69.754 39.492 -4.254 -99.200 -91.000 TYR 92 0.840 74.747 40.820 6.201 -99.200 -91.000 TYR 95 0.840 68.760 32.405 12.752 -99.200 -91.000 PHE 100 1.000 70.240 29.715 18.013 -99.200 -91.000 PHE 109 1.000 76.375 23.429 12.054 -99.200 -91.000 PHE 117 1.000 71.974 25.837 3.464 -99.200 -91.000 PHE 119 1.000 61.346 26.755 2.499 -99.200 -91.000 TYR 136 0.840 74.648 28.910 21.609 -99.200 -91.000 PHE 140 1.000 78.300 25.742 22.569 -99.200 -91.000 HIS 145 0.900 93.499 18.715 27.264 -99.200 -91.000 TYR 157 0.840 107.041 25.259 25.775 -99.200 -91.000 TYR 177 0.840 98.448 2.211 11.266 -99.200 -91.000 TYR 182 0.840 111.415 2.211 16.700 -99.200 -91.000 PHE 191 1.000 101.578 15.348 18.276 -99.200 -91.000 PHE 203 1.000 92.303 -2.986 7.154 -99.200 -91.000 TRP 206 1.040 88.639 -1.367 18.958 -99.200 -91.000 TRP6 206 1.020 89.513 -0.811 21.095 -99.200 -91.000 PHE 210 1.000 93.023 2.554 20.080 -99.200 -91.000 PHE 212 1.000 101.430 -5.643 18.154 -99.200 -91.000 TYR 218 0.840 104.075 4.518 26.271 -99.200 -91.000 HIS 230 0.900 99.653 6.205 15.879 -99.200 -91.000 TYR 231 0.840 97.346 13.400 15.542 -99.200 -91.000 PHE 248 1.000 93.775 -1.052 25.412 -99.200 -91.000 HIS 259 0.900 84.711 11.863 16.934 -99.200 -91.000 TYR 261 0.840 84.299 18.757 12.732 -99.200 -91.000 PHE 266 1.000 78.883 19.578 14.138 -99.200 -91.000 HIS 274 0.900 81.063 17.629 27.484 -99.200 -91.000 TYR 275 0.840 86.913 9.152 28.238 -99.200 -91.000 HIS 284 0.900 94.458 15.514 14.151 -99.200 -91.000 HIS 286 0.900 90.659 13.388 8.498 -99.200 -91.000 HIS 290 0.900 86.751 19.963 4.372 -99.200 -91.000 HIS 299 0.900 72.776 24.429 -1.824 -99.200 -91.000 HIS 302 0.900 84.191 29.583 3.971 -99.200 -91.000 PHE 303 1.000 87.279 23.907 7.935 -99.200 -91.000 HIS 317 0.900 96.661 18.384 17.416 -99.200 -91.000 HIS 319 0.900 93.808 17.017 9.428 -99.200 -91.000 PHE 337 1.000 89.728 28.202 6.962 -99.200 -91.000 PHE 345 1.000 87.373 41.677 19.381 -99.200 -91.000 TYR 355 0.840 80.594 37.322 4.504 -99.200 -91.000 PHE 356 1.000 77.758 38.139 10.967 -99.200 -91.000 TRP 360 1.040 86.488 32.499 18.976 -99.200 -91.000 TRP6 360 1.020 84.743 30.959 18.646 -99.200 -91.000 HIS 375 0.900 107.052 18.447 -2.293 -99.200 -91.000 TRP 377 1.040 112.308 20.483 -2.911 -99.200 -91.000 TRP6 377 1.020 114.115 21.938 -2.975 -99.200 -91.000 HIS 378 0.900 104.666 21.766 -1.199 -99.200 -91.000 PHE 386 1.000 98.907 26.915 7.575 -99.200 -91.000 PHE 394 1.000 105.659 17.595 6.002 -99.200 -91.000 HIS 401 0.900 114.423 9.901 2.786 -99.200 -91.000 TRP 403 1.040 118.392 7.219 1.734 -99.200 -91.000 TRP6 403 1.020 119.944 8.573 2.878 -99.200 -91.000 TRP 443 1.040 122.555 21.548 6.774 -99.200 -91.000 TRP6 443 1.020 122.282 20.147 8.646 -99.200 -91.000 TRP 454 1.040 108.392 13.634 -2.859 -99.200 -91.000 TRP6 454 1.020 109.251 12.882 -0.822 -99.200 -91.000 PHE 459 1.000 100.493 18.080 -4.995 -99.200 -91.000 PHE 461 1.000 95.926 20.235 -10.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4rubA1 ALA 9 HA 0.05 -0.11 0.23 -0.75 4.34 3.76 4rubA1 ALA 9 HB3 0.05 -0.10 0.09 -0.04 1.41 1.41 4rubA1 SER 10 H 0.04 -0.03 -0.01 -0.55 8.46 7.92 4rubA1 SER 10 HA 0.03 -0.09 0.30 -0.75 4.49 3.98 4rubA1 SER 10 HB2 0.02 -0.11 0.11 -0.04 3.95 3.92 4rubA1 SER 10 HB3 0.02 0.11 -0.00 -0.04 3.93 4.02 4rubA1 VAL 11 H 0.03 0.02 0.05 -0.55 8.24 7.78 4rubA1 VAL 11 HA 0.02 -0.08 0.37 -0.75 4.13 3.69 4rubA1 VAL 11 HB 0.03 0.35 0.28 -0.04 2.12 2.74 4rubA1 VAL 11 HG13 0.02 0.01 -0.03 -0.04 0.97 0.94 4rubA1 VAL 11 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.71 4rubA1 GLY 12 H 0.03 0.03 0.07 -0.55 8.43 8.02 4rubA1 GLY 12 HA2 0.07 -0.04 0.28 -0.51 4.01 3.82 4rubA1 GLY 12 HA3 0.04 0.02 0.25 -0.51 4.01 3.81 4rubA1 PHE 13 H 0.19 0.04 0.14 -0.55 8.34 8.16 4rubA1 PHE 13 HA 0.06 0.16 0.46 -0.75 4.62 4.54 4rubA1 PHE 13 HB2 0.13 0.07 0.10 -0.04 3.15 3.41 4rubA1 PHE 13 HB3 0.04 -0.03 0.16 -0.04 3.06 3.19 4rubA1 PHE 13 HD2 0.03 0.06 -0.14 -0.04 7.28 7.20 4rubA1 PHE 13 HE2 0.02 0.11 -0.22 -0.04 7.38 7.26 4rubA1 PHE 13 HZ 0.11 0.05 0.04 -0.04 7.32 7.48 4rubA1 LYS 14 H 0.04 0.25 0.01 -0.55 8.42 8.16 4rubA1 LYS 14 HA -0.31 0.09 0.73 -0.75 4.32 4.08 4rubA1 LYS 14 HB2 -0.06 0.02 -0.16 -0.04 1.87 1.63 4rubA1 LYS 14 HB3 -0.06 0.02 0.10 -0.04 1.79 1.81 4rubA1 LYS 14 HG2 -0.13 0.09 -0.10 -0.04 1.46 1.28 4rubA1 LYS 14 HG3 -0.09 -0.05 -0.01 -0.04 1.46 1.27 4rubA1 LYS 14 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.54 4rubA1 LYS 14 HD3 -0.05 0.03 -0.05 -0.04 1.68 1.57 4rubA1 LYS 14 HE2 -0.05 -0.04 -0.02 -0.04 2.99 2.84 4rubA1 LYS 14 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 4rubA1 ALA 15 H -0.75 0.10 -0.02 -0.55 8.40 7.18 4rubA1 ALA 15 HA -0.19 0.04 0.37 -0.75 4.34 3.81 4rubA1 ALA 15 HB3 -0.30 -0.01 0.09 -0.04 1.41 1.15 4rubA1 GLY 16 H -0.06 0.03 0.24 -0.55 8.43 8.09 4rubA1 GLY 16 HA2 -0.03 -0.07 0.40 -0.51 4.01 3.80 4rubA1 GLY 16 HA3 -0.04 0.32 0.96 -0.51 4.01 4.73 4rubA1 VAL 17 H 0.02 0.05 0.21 -0.55 8.24 7.97 4rubA1 VAL 17 HA -0.05 0.10 0.61 -0.75 4.13 4.04 4rubA1 VAL 17 HB 0.08 -0.04 0.10 -0.04 2.12 2.22 4rubA1 VAL 17 HG13 0.06 0.04 0.01 -0.04 0.97 1.04 4rubA1 VAL 17 HG23 0.27 0.00 0.13 -0.04 0.95 1.31 4rubA1 LYS 18 H -0.05 0.45 0.21 -0.55 8.42 8.47 4rubA1 LYS 18 HA -0.02 0.06 0.50 -0.75 4.32 4.11 4rubA1 LYS 18 HB2 -0.00 0.02 -0.12 -0.04 1.87 1.72 4rubA1 LYS 18 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 4rubA1 LYS 18 HG2 -0.01 0.03 -0.09 -0.04 1.46 1.35 4rubA1 LYS 18 HG3 -0.02 0.01 -1.03 -0.04 1.46 0.39 4rubA1 LYS 18 HD2 0.01 -0.04 -0.14 -0.04 1.69 1.48 4rubA1 LYS 18 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.53 4rubA1 LYS 18 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 4rubA1 LYS 18 HE3 -0.01 -0.07 -0.08 -0.04 2.99 2.80 4rubA1 GLU 19 H -0.01 0.12 0.11 -0.55 8.60 8.28 4rubA1 GLU 19 HA -0.11 0.15 0.40 -0.75 4.29 3.97 4rubA1 GLU 19 HB2 0.02 -0.05 0.01 -0.04 2.09 2.02 4rubA1 GLU 19 HB3 -0.00 -0.12 0.16 -0.04 1.99 1.99 4rubA1 GLU 19 HG2 -0.00 0.03 0.04 -0.04 2.34 2.37 4rubA1 GLU 19 HG3 -0.02 0.05 0.04 -0.04 2.34 2.37 4rubA1 TYR 20 H -0.11 0.15 0.18 -0.55 8.29 7.96 4rubA1 TYR 20 HA 0.14 0.17 0.36 -0.75 4.56 4.49 4rubA1 TYR 20 HB2 0.01 -0.01 -0.00 -0.04 3.06 3.01 4rubA1 TYR 20 HB3 0.03 0.11 -0.30 -0.04 2.98 2.78 4rubA1 TYR 20 HD2 -0.00 -0.02 0.02 -0.04 7.15 7.11 4rubA1 TYR 20 HE2 0.12 0.18 -0.07 -0.04 6.85 7.04 4rubA1 LYS 21 H 0.14 0.04 -0.10 -0.55 8.42 7.95 4rubA1 LYS 21 HA 0.16 0.10 0.30 -0.75 4.32 4.13 4rubA1 LYS 21 HB2 0.04 -0.03 0.03 -0.04 1.87 1.86 4rubA1 LYS 21 HB3 0.06 -0.08 -0.07 -0.04 1.79 1.67 4rubA1 LYS 21 HG2 0.07 0.05 -0.25 -0.04 1.46 1.29 4rubA1 LYS 21 HG3 0.13 0.05 -0.06 -0.04 1.46 1.53 4rubA1 LYS 21 HD2 0.02 0.03 -0.08 -0.04 1.69 1.62 4rubA1 LYS 21 HD3 -0.04 -0.06 -0.16 -0.04 1.68 1.38 4rubA1 LYS 21 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 4rubA1 LYS 21 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.93 4rubA1 LEU 22 H 0.08 0.24 -0.50 -0.55 8.37 7.65 4rubA1 LEU 22 HA 0.05 0.06 0.47 -0.75 4.35 4.17 4rubA1 LEU 22 HB2 0.05 0.19 0.06 -0.04 1.64 1.89 4rubA1 LEU 22 HB3 0.02 0.02 0.02 -0.04 1.64 1.66 4rubA1 LEU 22 HG 0.02 0.01 0.03 -0.04 1.64 1.65 4rubA1 LEU 22 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 4rubA1 LEU 22 HD23 0.03 -0.06 0.01 -0.04 0.89 0.83 4rubA1 THR 23 H 0.11 0.54 0.01 -0.55 8.28 8.39 4rubA1 THR 23 HA -0.15 0.28 1.12 -0.75 4.39 4.89 4rubA1 THR 23 HB -0.86 -0.02 0.00 -0.04 4.32 3.40 4rubA1 THR 23 HG23 -0.35 -0.00 0.02 -0.04 1.22 0.85 4rubA1 TYR 24 H 0.24 0.32 0.06 -0.55 8.29 8.35 4rubA1 TYR 24 HA -0.02 0.22 0.74 -0.75 4.56 4.75 4rubA1 TYR 24 HB2 0.04 -0.06 0.08 -0.04 3.06 3.08 4rubA1 TYR 24 HB3 -0.04 -0.06 0.15 -0.04 2.98 2.98 4rubA1 TYR 24 HD2 0.04 0.32 0.07 -0.04 7.15 7.54 4rubA1 TYR 24 HE2 0.04 -0.05 0.05 -0.04 6.85 6.86 4rubA1 TYR 25 H 0.14 0.33 -0.26 -0.55 8.29 7.95 4rubA1 TYR 25 HA 0.02 0.17 0.78 -0.75 4.56 4.78 4rubA1 TYR 25 HB2 0.02 -0.04 0.05 -0.04 3.06 3.06 4rubA1 TYR 25 HB3 0.02 0.15 0.20 -0.04 2.98 3.31 4rubA1 TYR 25 HD2 0.00 0.05 -0.00 -0.04 7.15 7.16 4rubA1 TYR 25 HE2 -0.01 -0.05 -0.11 -0.04 6.85 6.64 4rubA1 THR 26 H -0.21 0.74 0.04 -0.55 8.28 8.30 4rubA1 THR 26 HA -0.19 0.10 0.64 -0.75 4.39 4.19 4rubA1 THR 26 HB -0.07 0.06 -0.18 -0.04 4.32 4.09 4rubA1 THR 26 HG23 0.02 -0.01 0.05 -0.04 1.22 1.24 4rubA1 PRO 27 HA -0.05 0.31 0.40 -0.51 4.44 4.59 4rubA1 PRO 27 HB2 -0.07 0.04 0.03 -0.04 2.28 2.24 4rubA1 PRO 27 HB3 -0.15 -0.02 0.01 -0.04 2.02 1.81 4rubA1 PRO 27 HG2 -0.19 0.04 -0.02 -0.04 2.03 1.82 4rubA1 PRO 27 HG3 -0.44 -0.01 -0.02 -0.04 2.03 1.52 4rubA1 PRO 27 HD2 -0.43 0.19 -0.01 -0.04 3.68 3.39 4rubA1 PRO 27 HD3 -1.63 0.06 -0.18 -0.04 3.65 1.86 4rubA1 GLU 28 H -0.08 -0.05 -0.75 -0.55 8.60 7.18 4rubA1 GLU 28 HA -0.02 0.04 0.31 -0.75 4.29 3.87 4rubA1 GLU 28 HB2 0.01 0.00 -0.06 -0.04 2.09 2.00 4rubA1 GLU 28 HB3 -0.01 -0.01 -0.06 -0.04 1.99 1.87 4rubA1 GLU 28 HG2 -0.02 0.00 -0.01 -0.04 2.34 2.26 4rubA1 GLU 28 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.20 4rubA1 TYR 29 H 0.13 0.24 -0.15 -0.55 8.29 7.95 4rubA1 TYR 29 HA -0.05 -0.10 0.31 -0.75 4.56 3.96 4rubA1 TYR 29 HB2 -0.03 0.03 0.07 -0.04 3.06 3.08 4rubA1 TYR 29 HB3 0.01 0.03 -0.03 -0.04 2.98 2.95 4rubA1 TYR 29 HD2 -0.23 -0.02 -0.17 -0.04 7.15 6.69 4rubA1 TYR 29 HE2 -0.16 -0.06 -0.06 -0.04 6.85 6.53 4rubA1 GLN 30 H -0.64 0.15 0.09 -0.55 8.47 7.51 4rubA1 GLN 30 HA -0.28 0.09 0.67 -0.75 4.36 4.08 4rubA1 GLN 30 HB2 -0.33 -0.05 0.19 -0.04 2.15 1.92 4rubA1 GLN 30 HB3 -0.23 0.01 0.05 -0.04 2.02 1.81 4rubA1 GLN 30 HG2 -0.13 0.23 -0.09 -0.04 2.40 2.36 4rubA1 GLN 30 HG3 -0.12 -0.06 0.01 -0.04 2.39 2.19 4rubA1 GLN 30 HE21 -0.07 -0.03 0.01 -0.04 6.97 6.84 4rubA1 GLN 30 HE22 -0.09 -0.04 0.01 -0.04 7.69 7.52 4rubA1 THR 31 H -0.35 0.18 0.07 -0.55 8.28 7.63 4rubA1 THR 31 HA -0.20 0.03 0.38 -0.75 4.39 3.85 4rubA1 THR 31 HB -0.08 0.07 -0.04 -0.04 4.32 4.22 4rubA1 THR 31 HG23 -0.44 0.02 -0.04 -0.04 1.22 0.72 4rubA1 LYS 32 H 0.00 0.12 0.17 -0.55 8.42 8.16 4rubA1 LYS 32 HA -0.08 0.21 0.67 -0.75 4.32 4.36 4rubA1 LYS 32 HB2 0.02 -0.06 0.07 -0.04 1.87 1.87 4rubA1 LYS 32 HB3 -0.01 -0.13 0.12 -0.04 1.79 1.73 4rubA1 LYS 32 HG2 -0.00 0.00 0.04 -0.04 1.46 1.46 4rubA1 LYS 32 HG3 -0.05 0.07 0.04 -0.04 1.46 1.48 4rubA1 LYS 32 HD2 0.02 0.08 0.03 -0.04 1.69 1.78 4rubA1 LYS 32 HD3 0.07 -0.06 0.11 -0.04 1.68 1.77 4rubA1 LYS 32 HE2 0.06 -0.12 0.01 -0.04 2.99 2.90 4rubA1 LYS 32 HE3 0.06 0.07 0.02 -0.04 2.99 3.10 4rubA1 ASP 33 H -0.03 0.17 0.16 -0.55 8.40 8.16 4rubA1 ASP 33 HA -0.02 0.15 0.38 -0.75 4.63 4.39 4rubA1 ASP 33 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.75 4rubA1 ASP 33 HB3 -0.00 0.02 0.11 -0.04 2.70 2.78 4rubA1 THR 34 H 0.01 -0.02 -0.38 -0.55 8.28 7.34 4rubA1 THR 34 HA 0.01 0.16 0.85 -0.75 4.39 4.66 4rubA1 THR 34 HB 0.05 0.01 0.13 -0.04 4.32 4.47 4rubA1 THR 34 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.14 4rubA1 ASP 35 H 0.01 0.38 -0.21 -0.55 8.40 8.04 4rubA1 ASP 35 HA 0.08 0.13 0.66 -0.75 4.63 4.74 4rubA1 ASP 35 HB2 0.01 0.24 0.07 -0.04 2.71 2.99 4rubA1 ASP 35 HB3 0.04 0.05 -0.25 -0.04 2.70 2.50 4rubA1 ILE 36 H 0.16 0.82 0.39 -0.55 8.25 9.08 4rubA1 ILE 36 HA -0.14 0.26 0.72 -0.75 4.18 4.28 4rubA1 ILE 36 HB 0.18 -0.02 0.20 -0.04 1.89 2.20 4rubA1 ILE 36 HG12 -1.16 -0.05 -0.01 -0.04 1.49 0.24 4rubA1 ILE 36 HG13 -0.40 0.03 0.08 -0.04 1.21 0.88 4rubA1 ILE 36 HG23 -0.17 -0.02 -0.16 -0.04 0.93 0.54 4rubA1 ILE 36 HD13 -0.24 -0.00 -0.11 -0.04 0.88 0.48 4rubA1 LEU 37 H -0.26 0.33 0.35 -0.55 8.37 8.24 4rubA1 LEU 37 HA 0.11 0.30 1.11 -0.75 4.35 5.12 4rubA1 LEU 37 HB2 -0.87 -0.10 -0.04 -0.04 1.64 0.60 4rubA1 LEU 37 HB3 0.17 0.05 0.02 -0.04 1.64 1.84 4rubA1 LEU 37 HG -0.15 0.13 -0.28 -0.04 1.64 1.30 4rubA1 LEU 37 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.68 4rubA1 LEU 37 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.66 4rubA1 ALA 38 H 0.24 0.69 0.35 -0.55 8.40 9.13 4rubA1 ALA 38 HA 0.03 0.19 1.04 -0.75 4.34 4.85 4rubA1 ALA 38 HB3 -0.11 -0.00 -0.07 -0.04 1.41 1.19 4rubA1 ALA 39 H 0.03 0.53 0.22 -0.55 8.40 8.63 4rubA1 ALA 39 HA -0.39 0.22 0.84 -0.75 4.34 4.26 4rubA1 ALA 39 HB3 -0.56 -0.02 0.08 -0.04 1.41 0.87 4rubA1 PHE 40 H 0.12 0.47 0.28 -0.55 8.34 8.66 4rubA1 PHE 40 HA -0.14 0.14 0.90 -0.75 4.62 4.77 4rubA1 PHE 40 HB2 -0.11 -0.04 0.10 -0.04 3.15 3.06 4rubA1 PHE 40 HB3 -0.17 0.00 -0.05 -0.04 3.06 2.81 4rubA1 PHE 40 HD2 -0.15 0.00 -0.15 -0.04 7.28 6.94 4rubA1 PHE 40 HE2 0.13 0.02 -0.11 -0.04 7.38 7.37 4rubA1 PHE 40 HZ 0.13 0.22 -0.02 -0.04 7.32 7.61 4rubA1 ARG 41 H 0.02 0.62 0.30 -0.55 8.46 8.84 4rubA1 ARG 41 HA 0.03 0.27 0.92 -0.75 4.34 4.81 4rubA1 ARG 41 HB2 -0.00 -0.05 0.01 -0.04 1.90 1.82 4rubA1 ARG 41 HB3 0.00 -0.00 0.18 -0.04 1.80 1.94 4rubA1 ARG 41 HG2 0.03 -0.00 -0.25 -0.04 1.67 1.41 4rubA1 ARG 41 HG3 0.03 -0.04 -0.11 -0.04 1.67 1.51 4rubA1 ARG 41 HD2 0.04 0.07 0.04 -0.04 3.22 3.33 4rubA1 ARG 41 HD3 0.03 -0.06 -0.04 -0.04 3.22 3.11 4rubA1 VAL 42 H 0.08 0.37 0.25 -0.55 8.24 8.39 4rubA1 VAL 42 HA -0.01 0.18 0.91 -0.75 4.13 4.47 4rubA1 VAL 42 HB -0.07 -0.02 -0.03 -0.04 2.12 1.96 4rubA1 VAL 42 HG13 0.07 -0.03 -0.01 -0.04 0.97 0.97 4rubA1 VAL 42 HG23 -0.02 -0.01 -0.17 -0.04 0.95 0.71 4rubA1 THR 43 H 0.03 0.42 0.29 -0.55 8.28 8.47 4rubA1 THR 43 HA 0.09 0.35 0.98 -0.75 4.39 5.06 4rubA1 THR 43 HB 0.05 0.02 0.25 -0.04 4.32 4.59 4rubA1 THR 43 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 4rubA1 PRO 44 HA 0.03 0.05 0.66 -0.51 4.44 4.67 4rubA1 PRO 44 HB2 0.04 0.19 -0.05 -0.04 2.28 2.42 4rubA1 PRO 44 HB3 0.01 -0.08 0.12 -0.04 2.02 2.03 4rubA1 PRO 44 HG2 0.11 0.06 -0.01 -0.04 2.03 2.15 4rubA1 PRO 44 HG3 0.02 -0.12 -0.02 -0.04 2.03 1.87 4rubA1 PRO 44 HD2 0.19 0.24 0.22 -0.04 3.68 4.29 4rubA1 PRO 44 HD3 0.29 0.17 0.16 -0.04 3.65 4.23 4rubA1 GLN 45 H 0.03 0.36 0.31 -0.55 8.47 8.63 4rubA1 GLN 45 HA 0.02 0.17 0.65 -0.75 4.36 4.45 4rubA1 GLN 45 HB2 0.03 0.22 -0.13 -0.04 2.15 2.22 4rubA1 GLN 45 HB3 0.03 -0.16 0.11 -0.04 2.02 1.95 4rubA1 GLN 45 HG2 0.02 -0.00 -0.06 -0.04 2.40 2.32 4rubA1 GLN 45 HG3 0.01 -0.09 -0.00 -0.04 2.39 2.27 4rubA1 GLN 45 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 4rubA1 GLN 45 HE22 0.01 0.07 0.01 -0.04 7.69 7.75 4rubA1 PRO 46 HA 0.02 0.06 0.41 -0.51 4.44 4.42 4rubA1 PRO 46 HB2 0.01 -0.10 -0.05 -0.04 2.28 2.10 4rubA1 PRO 46 HB3 0.01 0.03 0.00 -0.04 2.02 2.03 4rubA1 PRO 46 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 4rubA1 PRO 46 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 4rubA1 PRO 46 HD2 0.02 0.12 0.28 -0.04 3.68 4.05 4rubA1 PRO 46 HD3 0.02 0.19 0.19 -0.04 3.65 4.01 4rubA1 GLY 47 H 0.01 0.07 -0.17 -0.55 8.43 7.80 4rubA1 GLY 47 HA2 0.01 0.16 0.71 -0.51 4.01 4.38 4rubA1 GLY 47 HA3 0.01 -0.05 0.34 -0.51 4.01 3.80 4rubA1 VAL 48 H 0.02 0.80 -0.09 -0.55 8.24 8.42 4rubA1 VAL 48 HA -0.00 0.11 0.89 -0.75 4.13 4.37 4rubA1 VAL 48 HB 0.01 -0.03 0.22 -0.04 2.12 2.27 4rubA1 VAL 48 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.90 4rubA1 VAL 48 HG23 0.03 0.05 0.10 -0.04 0.95 1.09 4rubA1 PRO 49 HA -0.07 0.18 0.45 -0.51 4.44 4.49 4rubA1 PRO 49 HB2 -0.11 -0.11 -0.03 -0.04 2.28 1.98 4rubA1 PRO 49 HB3 -0.05 0.12 0.11 -0.04 2.02 2.16 4rubA1 PRO 49 HG2 -0.05 -0.19 0.11 -0.04 2.03 1.85 4rubA1 PRO 49 HG3 -0.03 0.09 0.09 -0.04 2.03 2.14 4rubA1 PRO 49 HD2 -0.01 0.03 0.35 -0.04 3.68 4.01 4rubA1 PRO 49 HD3 -0.02 0.42 0.33 -0.04 3.65 4.34 4rubA1 PRO 50 HA -0.34 0.12 0.41 -0.51 4.44 4.12 4rubA1 PRO 50 HB2 -0.72 0.01 -0.03 -0.04 2.28 1.50 4rubA1 PRO 50 HB3 -1.65 0.12 0.06 -0.04 2.02 0.51 4rubA1 PRO 50 HG2 -0.39 0.02 0.07 -0.04 2.03 1.69 4rubA1 PRO 50 HG3 -0.66 0.12 0.05 -0.04 2.03 1.50 4rubA1 PRO 50 HD2 -0.17 0.07 0.21 -0.04 3.68 3.76 4rubA1 PRO 50 HD3 -0.12 0.29 0.23 -0.04 3.65 4.00 4rubA1 GLU 51 H -0.32 0.20 -0.14 -0.55 8.60 7.80 4rubA1 GLU 51 HA -0.47 0.08 0.22 -0.75 4.29 3.36 4rubA1 GLU 51 HB2 -1.45 0.05 0.09 -0.04 2.09 0.73 4rubA1 GLU 51 HB3 -0.93 0.03 0.03 -0.04 1.99 1.07 4rubA1 GLU 51 HG2 -0.30 -0.00 -0.15 -0.04 2.34 1.85 4rubA1 GLU 51 HG3 -0.48 0.07 -0.03 -0.04 2.34 1.86 4rubA1 GLU 52 H -0.15 0.56 -0.77 -0.55 8.60 7.69 4rubA1 GLU 52 HA -0.01 0.05 0.72 -0.75 4.29 4.29 4rubA1 GLU 52 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 4rubA1 GLU 52 HB3 -0.02 0.18 0.14 -0.04 1.99 2.25 4rubA1 GLU 52 HG2 0.04 0.09 0.02 -0.04 2.34 2.45 4rubA1 GLU 52 HG3 0.11 0.01 -0.13 -0.04 2.34 2.30 4rubA1 ALA 53 H -0.09 0.52 0.05 -0.55 8.40 8.33 4rubA1 ALA 53 HA -0.06 0.01 0.31 -0.75 4.34 3.84 4rubA1 ALA 53 HB3 -0.09 0.04 0.08 -0.04 1.41 1.40 4rubA1 GLY 54 H -0.16 0.72 -0.03 -0.55 8.43 8.41 4rubA1 GLY 54 HA2 -0.15 0.02 0.27 -0.51 4.01 3.64 4rubA1 GLY 54 HA3 -0.11 0.05 0.18 -0.51 4.01 3.62 4rubA1 ALA 55 H -0.05 0.31 -0.51 -0.55 8.40 7.60 4rubA1 ALA 55 HA 0.03 0.12 0.41 -0.75 4.34 4.14 4rubA1 ALA 55 HB3 0.18 -0.01 -0.17 -0.04 1.41 1.38 4rubA1 ALA 56 H -0.12 0.66 -0.11 -0.55 8.40 8.29 4rubA1 ALA 56 HA -1.22 -0.02 0.52 -0.75 4.34 2.87 4rubA1 ALA 56 HB3 -0.18 0.02 0.09 -0.04 1.41 1.29 4rubA1 VAL 57 H -0.34 0.62 -0.07 -0.55 8.24 7.90 4rubA1 VAL 57 HA -0.52 0.01 0.28 -0.75 4.13 3.14 4rubA1 VAL 57 HB -0.41 0.06 0.05 -0.04 2.12 1.79 4rubA1 VAL 57 HG13 -1.05 0.00 -0.19 -0.04 0.97 -0.31 4rubA1 VAL 57 HG23 -0.47 -0.01 -0.10 -0.04 0.95 0.33 4rubA1 ALA 58 H -0.24 0.39 -0.23 -0.55 8.40 7.77 4rubA1 ALA 58 HA -0.15 0.09 0.24 -0.75 4.34 3.76 4rubA1 ALA 58 HB3 -0.08 -0.00 -0.12 -0.04 1.41 1.16 4rubA1 ALA 59 H -0.55 0.51 -0.22 -0.55 8.40 7.60 4rubA1 ALA 59 HA -0.89 0.02 0.63 -0.75 4.34 3.34 4rubA1 ALA 59 HB3 -1.21 -0.02 0.12 -0.04 1.41 0.26 4rubA1 GLU 60 H -0.60 0.65 0.01 -0.55 8.60 8.11 4rubA1 GLU 60 HA -0.15 0.25 0.49 -0.75 4.29 4.13 4rubA1 GLU 60 HB2 -0.63 0.15 0.06 -0.04 2.09 1.63 4rubA1 GLU 60 HB3 -0.06 -0.07 0.12 -0.04 1.99 1.93 4rubA1 GLU 60 HG2 -0.50 -0.05 -0.08 -0.04 2.34 1.66 4rubA1 GLU 60 HG3 -0.40 -0.08 -0.01 -0.04 2.34 1.81 4rubA1 SER 61 H -0.18 0.10 -0.98 -0.55 8.46 6.86 4rubA1 SER 61 HA 0.01 0.16 0.74 -0.75 4.49 4.65 4rubA1 SER 61 HB2 -0.02 0.19 0.04 -0.04 3.95 4.12 4rubA1 SER 61 HB3 0.44 -0.06 -0.22 -0.04 3.93 4.05 4rubA1 SER 62 H -0.06 0.26 -0.12 -0.55 8.46 8.00 4rubA1 SER 62 HA 0.00 0.16 0.70 -0.75 4.49 4.59 4rubA1 SER 62 HB2 0.07 0.08 0.09 -0.04 3.95 4.15 4rubA1 SER 62 HB3 0.20 0.08 0.04 -0.04 3.93 4.20 4rubA1 THR 63 H -0.01 0.09 0.34 -0.55 8.28 8.15 4rubA1 THR 63 HA -0.01 0.32 1.19 -0.75 4.39 5.13 4rubA1 THR 63 HB 0.07 -0.07 0.04 -0.04 4.32 4.33 4rubA1 THR 63 HG23 0.06 0.00 -0.32 -0.04 1.22 0.92 4rubA1 GLY 64 H -0.15 0.51 0.31 -0.55 8.43 8.55 4rubA1 GLY 64 HA2 0.03 0.20 1.08 -0.51 4.01 4.81 4rubA1 GLY 64 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 4rubA1 THR 65 H 0.05 0.13 0.17 -0.55 8.28 8.08 4rubA1 THR 65 HA 0.20 0.21 0.73 -0.75 4.39 4.77 4rubA1 THR 65 HB 0.09 0.13 -0.08 -0.04 4.32 4.41 4rubA1 THR 65 HG23 -0.08 -0.00 0.00 -0.04 1.22 1.10 4rubA1 TRP 66 H 0.45 0.12 0.12 -0.55 7.97 8.12 4rubA1 TRP 66 HA 0.14 0.15 0.62 -0.75 4.62 4.77 4rubA1 TRP 66 HB2 0.06 -0.01 0.15 -0.04 3.23 3.39 4rubA1 TRP 66 HB3 0.15 0.01 0.11 -0.04 3.23 3.47 4rubA1 TRP 66 HD1 0.07 0.01 0.07 -0.04 7.22 7.32 4rubA1 TRP 66 HE1 0.04 0.02 -0.03 -0.04 10.20 10.19 4rubA1 TRP 66 HE3 0.01 -0.00 -0.04 -0.04 7.59 7.51 4rubA1 TRP 66 HZ2 0.03 0.01 -0.04 -0.04 7.44 7.40 4rubA1 TRP 66 HZ3 0.01 -0.02 -0.01 -0.04 7.13 7.07 4rubA1 TRP 66 HH2 0.03 0.00 -0.03 -0.04 7.19 7.15 4rubA1 THR 67 H -0.53 0.20 -0.16 -0.55 8.28 7.24 4rubA1 THR 67 HA -0.32 0.15 0.54 -0.75 4.39 4.00 4rubA1 THR 67 HB -2.03 0.07 -0.18 -0.04 4.32 2.14 4rubA1 THR 67 HG23 -1.26 -0.00 -0.21 -0.04 1.22 -0.29 4rubA1 THR 68 H -0.16 0.07 0.08 -0.55 8.28 7.73 4rubA1 THR 68 HA 0.00 0.06 0.71 -0.75 4.39 4.41 4rubA1 THR 68 HB 0.02 0.07 0.11 -0.04 4.32 4.49 4rubA1 THR 68 HG23 0.26 -0.01 -0.23 -0.04 1.22 1.20 4rubA1 VAL 69 H 0.01 0.29 0.17 -0.55 8.24 8.15 4rubA1 VAL 69 HA -0.01 0.09 0.81 -0.75 4.13 4.27 4rubA1 VAL 69 HB -0.27 -0.03 0.08 -0.04 2.12 1.85 4rubA1 VAL 69 HG13 -0.13 0.04 -0.21 -0.04 0.97 0.63 4rubA1 VAL 69 HG23 -0.16 -0.00 0.06 -0.04 0.95 0.81 4rubA1 TRP 70 H -0.47 0.20 0.12 -0.55 7.97 7.27 4rubA1 TRP 70 HA -0.47 0.12 0.44 -0.75 4.62 3.96 4rubA1 TRP 70 HB2 -0.55 0.07 0.05 -0.04 3.23 2.76 4rubA1 TRP 70 HB3 -2.20 0.01 0.12 -0.04 3.23 1.12 4rubA1 TRP 70 HD1 -0.51 0.00 0.11 -0.04 7.22 6.78 4rubA1 TRP 70 HE1 -0.13 0.04 0.02 -0.04 10.20 10.09 4rubA1 TRP 70 HE3 -0.16 0.02 -0.28 -0.04 7.59 7.13 4rubA1 TRP 70 HZ2 -0.07 0.02 -0.01 -0.04 7.44 7.34 4rubA1 TRP 70 HZ3 -0.07 0.05 -0.06 -0.04 7.13 7.02 4rubA1 TRP 70 HH2 -0.05 0.03 -0.02 -0.04 7.19 7.11 4rubA1 THR 71 H -1.31 0.06 -0.23 -0.55 8.28 6.25 4rubA1 THR 71 HA -0.80 0.09 0.35 -0.75 4.39 3.27 4rubA1 THR 71 HB -0.51 0.07 -0.00 -0.04 4.32 3.84 4rubA1 THR 71 HG23 -1.35 0.00 0.02 -0.04 1.22 -0.15 4rubA1 ASP 72 H -0.21 0.30 -0.42 -0.55 8.40 7.53 4rubA1 ASP 72 HA -0.07 -0.00 0.33 -0.75 4.63 4.13 4rubA1 ASP 72 HB2 -0.02 0.09 0.08 -0.04 2.71 2.82 4rubA1 ASP 72 HB3 -0.01 -0.03 0.07 -0.04 2.70 2.69 4rubA1 GLY 73 H -0.02 0.50 -0.23 -0.55 8.43 8.14 4rubA1 GLY 73 HA2 0.03 0.23 0.47 -0.51 4.01 4.23 4rubA1 GLY 73 HA3 0.06 -0.12 0.32 -0.51 4.01 3.77 4rubA1 LEU 74 H -0.05 0.43 -0.42 -0.55 8.37 7.79 4rubA1 LEU 74 HA 0.03 -0.04 0.60 -0.75 4.35 4.18 4rubA1 LEU 74 HB2 -0.13 0.40 0.27 -0.04 1.64 2.14 4rubA1 LEU 74 HB3 -0.07 -0.07 0.02 -0.04 1.64 1.47 4rubA1 LEU 74 HG 0.02 -0.02 0.05 -0.04 1.64 1.64 4rubA1 LEU 74 HD13 0.20 -0.01 -0.05 -0.04 0.93 1.04 4rubA1 LEU 74 HD23 -0.29 -0.06 0.04 -0.04 0.89 0.54 4rubA1 THR 75 H -0.02 0.16 -0.13 -0.55 8.28 7.75 4rubA1 THR 75 HA 0.05 0.14 0.73 -0.75 4.39 4.56 4rubA1 THR 75 HB 0.01 -0.01 -0.03 -0.04 4.32 4.24 4rubA1 THR 75 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 4rubA1 SER 76 H 0.13 0.11 0.08 -0.55 8.46 8.24 4rubA1 SER 76 HA 0.02 0.28 0.78 -0.75 4.49 4.81 4rubA1 SER 76 HB2 -0.02 0.05 0.10 -0.04 3.95 4.04 4rubA1 SER 76 HB3 0.00 0.13 -0.13 -0.04 3.93 3.90 4rubA1 LEU 77 H 0.02 0.33 0.11 -0.55 8.37 8.28 4rubA1 LEU 77 HA 0.09 0.03 0.32 -0.75 4.35 4.04 4rubA1 LEU 77 HB2 -0.04 0.08 -0.03 -0.04 1.64 1.61 4rubA1 LEU 77 HB3 0.02 -0.04 0.18 -0.04 1.64 1.75 4rubA1 LEU 77 HG 0.01 0.06 0.03 -0.04 1.64 1.69 4rubA1 LEU 77 HD13 0.09 0.00 -0.01 -0.04 0.93 0.96 4rubA1 LEU 77 HD23 0.04 -0.00 0.02 -0.04 0.89 0.90 4rubA1 ASP 78 H -0.04 0.06 -0.58 -0.55 8.40 7.29 4rubA1 ASP 78 HA -0.07 0.15 0.54 -0.75 4.63 4.51 4rubA1 ASP 78 HB2 -0.05 -0.02 0.05 -0.04 2.71 2.65 4rubA1 ASP 78 HB3 -0.04 0.03 0.04 -0.04 2.70 2.69 4rubA1 ARG 79 H -0.15 0.27 -0.10 -0.55 8.46 7.93 4rubA1 ARG 79 HA -0.18 0.08 0.45 -0.75 4.34 3.93 4rubA1 ARG 79 HB2 -0.41 0.14 0.19 -0.04 1.90 1.78 4rubA1 ARG 79 HB3 -1.30 0.04 -0.31 -0.04 1.80 0.19 4rubA1 ARG 79 HG2 -0.41 0.00 -0.00 -0.04 1.67 1.21 4rubA1 ARG 79 HG3 -0.23 -0.03 0.03 -0.04 1.67 1.39 4rubA1 ARG 79 HD2 -0.20 -0.01 0.03 -0.04 3.22 3.00 4rubA1 ARG 79 HD3 -0.66 0.01 0.01 -0.04 3.22 2.54 4rubA1 TYR 80 H -0.09 0.05 -0.14 -0.55 8.29 7.55 4rubA1 TYR 80 HA -0.02 0.18 0.87 -0.75 4.56 4.84 4rubA1 TYR 80 HB2 -0.02 -0.06 -0.01 -0.04 3.06 2.93 4rubA1 TYR 80 HB3 -0.02 0.04 -0.07 -0.04 2.98 2.89 4rubA1 TYR 80 HD2 -0.02 0.00 -0.09 -0.04 7.15 7.00 4rubA1 TYR 80 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 4rubA1 LYS 81 H 0.06 0.42 0.11 -0.55 8.42 8.46 4rubA1 LYS 81 HA 0.17 -0.16 0.37 -0.75 4.32 3.94 4rubA1 LYS 81 HB2 0.14 0.03 0.05 -0.04 1.87 2.05 4rubA1 LYS 81 HB3 -0.00 -0.12 0.15 -0.04 1.79 1.78 4rubA1 LYS 81 HG2 -0.08 0.19 0.09 -0.04 1.46 1.61 4rubA1 LYS 81 HG3 -0.10 -0.04 -0.32 -0.04 1.46 0.96 4rubA1 LYS 81 HD2 -0.32 0.14 -0.06 -0.04 1.69 1.40 4rubA1 LYS 81 HD3 -0.37 -0.15 -0.05 -0.04 1.68 1.06 4rubA1 LYS 81 HE2 -0.12 -0.04 -0.01 -0.04 2.99 2.78 4rubA1 LYS 81 HE3 -0.15 -0.02 -0.03 -0.04 2.99 2.75 4rubA1 GLY 82 H 0.15 -0.06 0.25 -0.55 8.43 8.23 4rubA1 GLY 82 HA2 -0.13 0.23 0.77 -0.51 4.01 4.37 4rubA1 GLY 82 HA3 -0.11 0.06 0.34 -0.51 4.01 3.79 4rubA1 ARG 83 H -0.25 0.58 0.32 -0.55 8.46 8.56 4rubA1 ARG 83 HA 0.01 0.05 0.78 -0.75 4.34 4.42 4rubA1 ARG 83 HB2 -0.15 0.04 -0.10 -0.04 1.90 1.66 4rubA1 ARG 83 HB3 -0.21 0.11 -0.57 -0.04 1.80 1.10 4rubA1 ARG 83 HG2 -0.58 -0.03 0.09 -0.04 1.67 1.12 4rubA1 ARG 83 HG3 -0.30 -0.03 -0.29 -0.04 1.67 1.00 4rubA1 ARG 83 HD2 -2.40 -0.09 -0.09 -0.04 3.22 0.60 4rubA1 ARG 83 HD3 -0.40 -0.01 -0.10 -0.04 3.22 2.67 4rubA1 CYS 84 H 0.06 0.67 0.27 -0.55 8.50 8.95 4rubA1 CYS 84 HA 0.08 0.13 0.63 -0.75 4.58 4.66 4rubA1 CYS 84 HB2 0.07 0.03 -0.09 -0.04 2.97 2.94 4rubA1 CYS 84 HB3 0.25 -0.02 0.26 -0.04 2.97 3.42 4rubA1 TYR 85 H 0.08 0.53 0.37 -0.55 8.29 8.72 4rubA1 TYR 85 HA -0.04 0.04 0.41 -0.75 4.56 4.22 4rubA1 TYR 85 HB2 0.13 0.12 0.08 -0.04 3.06 3.34 4rubA1 TYR 85 HB3 0.05 -0.01 -0.16 -0.04 2.98 2.82 4rubA1 TYR 85 HD2 0.06 0.14 0.02 -0.04 7.15 7.33 4rubA1 TYR 85 HE2 0.12 -0.01 -0.30 -0.04 6.85 6.62 4rubA1 ARG 86 H -0.05 0.13 -0.08 -0.55 8.46 7.91 4rubA1 ARG 86 HA 0.07 -0.01 0.26 -0.75 4.34 3.91 4rubA1 ARG 86 HB2 -0.10 0.08 0.16 -0.04 1.90 1.99 4rubA1 ARG 86 HB3 -0.09 0.26 0.45 -0.04 1.80 2.37 4rubA1 ARG 86 HG2 -0.83 -0.12 -0.27 -0.04 1.67 0.41 4rubA1 ARG 86 HG3 -0.67 0.00 -0.22 -0.04 1.67 0.73 4rubA1 ARG 86 HD2 -0.11 0.14 -0.02 -0.04 3.22 3.19 4rubA1 ARG 86 HD3 -0.54 -0.06 -0.08 -0.04 3.22 2.51 4rubA1 ILE 87 H 0.07 0.18 0.21 -0.55 8.25 8.16 4rubA1 ILE 87 HA 0.12 0.31 0.73 -0.75 4.18 4.58 4rubA1 ILE 87 HB -0.03 -0.01 -0.01 -0.04 1.89 1.80 4rubA1 ILE 87 HG12 0.02 0.11 -0.37 -0.04 1.49 1.21 4rubA1 ILE 87 HG13 0.06 -0.01 -0.23 -0.04 1.21 0.99 4rubA1 ILE 87 HG23 -0.15 -0.02 -0.09 -0.04 0.93 0.63 4rubA1 ILE 87 HD13 -0.29 -0.01 -0.28 -0.04 0.88 0.26 4rubA1 GLU 88 H 0.22 0.27 0.21 -0.55 8.60 8.75 4rubA1 GLU 88 HA 0.11 0.11 0.57 -0.75 4.29 4.33 4rubA1 GLU 88 HB2 0.20 -0.02 0.03 -0.04 2.09 2.26 4rubA1 GLU 88 HB3 0.10 0.09 0.03 -0.04 1.99 2.18 4rubA1 GLU 88 HG2 0.04 -0.02 0.11 -0.04 2.34 2.43 4rubA1 GLU 88 HG3 0.07 0.08 -0.16 -0.04 2.34 2.29 4rubA1 ARG 89 H 0.09 0.13 0.13 -0.55 8.46 8.27 4rubA1 ARG 89 HA 0.02 0.14 0.68 -0.75 4.34 4.43 4rubA1 ARG 89 HB2 0.03 0.00 0.08 -0.04 1.90 1.98 4rubA1 ARG 89 HB3 -0.05 0.09 -0.21 -0.04 1.80 1.59 4rubA1 ARG 89 HG2 -0.15 0.09 0.03 -0.04 1.67 1.59 4rubA1 ARG 89 HG3 0.15 -0.05 -0.01 -0.04 1.67 1.72 4rubA1 ARG 89 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 4rubA1 ARG 89 HD3 0.02 0.00 0.00 -0.04 3.22 3.20 4rubA1 VAL 90 H -0.18 0.63 0.31 -0.55 8.24 8.45 4rubA1 VAL 90 HA -0.01 0.04 0.53 -0.75 4.13 3.94 4rubA1 VAL 90 HB -0.10 0.09 0.04 -0.04 2.12 2.10 4rubA1 VAL 90 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.72 4rubA1 VAL 90 HG23 -0.02 -0.00 -0.34 -0.04 0.95 0.55 4rubA1 VAL 91 H -0.01 0.21 0.09 -0.55 8.24 7.98 4rubA1 VAL 91 HA -0.02 -0.05 0.30 -0.75 4.13 3.60 4rubA1 VAL 91 HB -0.01 0.01 0.07 -0.04 2.12 2.15 4rubA1 VAL 91 HG13 -0.01 0.01 0.01 -0.04 0.97 0.94 4rubA1 VAL 91 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 4rubA1 GLY 92 H -0.03 0.05 0.20 -0.55 8.43 8.11 4rubA1 GLY 92 HA2 -0.02 -0.04 0.36 -0.51 4.01 3.79 4rubA1 GLY 92 HA3 -0.01 0.06 0.47 -0.51 4.01 4.02 4rubA1 GLU 93 H -0.05 0.14 0.09 -0.55 8.60 8.23 4rubA1 GLU 93 HA -0.03 -0.03 0.41 -0.75 4.29 3.88 4rubA1 GLU 93 HB2 -0.03 0.17 -0.41 -0.04 2.09 1.78 4rubA1 GLU 93 HB3 -0.07 0.02 -0.09 -0.04 1.99 1.81 4rubA1 GLU 93 HG2 -0.02 0.01 -0.07 -0.04 2.34 2.22 4rubA1 GLU 93 HG3 -0.04 0.08 -0.04 -0.04 2.34 2.30 4rubA1 LYS 94 H -0.03 0.17 0.09 -0.55 8.42 8.09 4rubA1 LYS 94 HA -0.03 -0.02 0.39 -0.75 4.32 3.90 4rubA1 LYS 94 HB2 -0.02 0.03 0.14 -0.04 1.87 1.98 4rubA1 LYS 94 HB3 -0.02 0.07 -0.01 -0.04 1.79 1.79 4rubA1 LYS 94 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 4rubA1 LYS 94 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 4rubA1 LYS 94 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 4rubA1 LYS 94 HD3 -0.01 -0.08 0.08 -0.04 1.68 1.62 4rubA1 LYS 94 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 4rubA1 LYS 94 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 4rubA1 ASP 95 H -0.06 0.05 0.26 -0.55 8.40 8.10 4rubA1 ASP 95 HA -0.22 0.00 0.39 -0.75 4.63 4.05 4rubA1 ASP 95 HB2 0.00 -0.06 0.13 -0.04 2.71 2.74 4rubA1 ASP 95 HB3 0.03 0.08 0.14 -0.04 2.70 2.90 4rubA1 GLN 96 H -0.31 0.20 -0.33 -0.55 8.47 7.48 4rubA1 GLN 96 HA -0.08 0.29 1.06 -0.75 4.36 4.88 4rubA1 GLN 96 HB2 -0.05 0.09 -0.03 -0.04 2.15 2.12 4rubA1 GLN 96 HB3 -0.10 -0.12 -0.06 -0.04 2.02 1.70 4rubA1 GLN 96 HG2 -0.03 -0.09 -0.24 -0.04 2.40 2.00 4rubA1 GLN 96 HG3 0.01 0.08 -0.16 -0.04 2.39 2.27 4rubA1 GLN 96 HE21 0.01 -0.08 -0.08 -0.04 6.97 6.78 4rubA1 GLN 96 HE22 0.01 0.06 -0.08 -0.04 7.69 7.64 4rubA1 TYR 97 H 0.10 0.78 0.38 -0.55 8.29 9.00 4rubA1 TYR 97 HA 0.02 0.11 0.96 -0.75 4.56 4.90 4rubA1 TYR 97 HB2 -0.01 -0.02 0.01 -0.04 3.06 3.01 4rubA1 TYR 97 HB3 0.02 -0.08 0.01 -0.04 2.98 2.88 4rubA1 TYR 97 HD2 -0.00 0.15 -0.11 -0.04 7.15 7.15 4rubA1 TYR 97 HE2 -0.01 0.05 -0.09 -0.04 6.85 6.76 4rubA1 ILE 98 H 0.22 0.47 0.23 -0.55 8.25 8.62 4rubA1 ILE 98 HA 0.05 0.37 1.07 -0.75 4.18 4.91 4rubA1 ILE 98 HB 0.23 -0.07 0.08 -0.04 1.89 2.09 4rubA1 ILE 98 HG12 0.11 -0.04 -0.21 -0.04 1.49 1.31 4rubA1 ILE 98 HG13 0.16 -0.01 -0.13 -0.04 1.21 1.19 4rubA1 ILE 98 HG23 -0.26 0.01 -0.22 -0.04 0.93 0.42 4rubA1 ILE 98 HD13 0.05 0.07 -0.45 -0.04 0.88 0.51 4rubA1 ALA 99 H 0.06 0.42 0.29 -0.55 8.40 8.62 4rubA1 ALA 99 HA 0.09 0.10 0.75 -0.75 4.34 4.53 4rubA1 ALA 99 HB3 -0.00 -0.03 0.08 -0.04 1.41 1.42 4rubA1 TYR 100 H 0.14 0.63 0.37 -0.55 8.29 8.88 4rubA1 TYR 100 HA 0.07 0.23 1.08 -0.75 4.56 5.19 4rubA1 TYR 100 HB2 -0.74 -0.05 0.09 -0.04 3.06 2.32 4rubA1 TYR 100 HB3 -0.23 0.00 -0.09 -0.04 2.98 2.62 4rubA1 TYR 100 HD2 0.08 0.08 -0.24 -0.04 7.15 7.03 4rubA1 TYR 100 HE2 -0.07 0.02 -0.14 -0.04 6.85 6.62 4rubA1 VAL 101 H 0.26 0.61 0.35 -0.55 8.24 8.91 4rubA1 VAL 101 HA 0.19 0.28 1.03 -0.75 4.13 4.87 4rubA1 VAL 101 HB 0.16 0.02 -0.07 -0.04 2.12 2.20 4rubA1 VAL 101 HG13 -0.38 0.02 -0.29 -0.04 0.97 0.27 4rubA1 VAL 101 HG23 0.11 0.00 -0.27 -0.04 0.95 0.75 4rubA1 ALA 102 H -0.06 0.47 0.29 -0.55 8.40 8.55 4rubA1 ALA 102 HA 0.07 0.21 1.01 -0.75 4.34 4.88 4rubA1 ALA 102 HB3 -0.16 -0.00 0.05 -0.04 1.41 1.25 4rubA1 TYR 103 H 0.21 0.95 0.36 -0.55 8.29 9.26 4rubA1 TYR 103 HA 0.04 0.23 0.87 -0.75 4.56 4.94 4rubA1 TYR 103 HB2 0.30 -0.04 0.19 -0.04 3.06 3.47 4rubA1 TYR 103 HB3 0.18 0.10 0.05 -0.04 2.98 3.26 4rubA1 TYR 103 HD2 0.05 0.07 -0.11 -0.04 7.15 7.12 4rubA1 TYR 103 HE2 0.12 0.06 -0.17 -0.04 6.85 6.82 4rubA1 PRO 104 HA 0.10 -0.06 0.59 -0.51 4.44 4.56 4rubA1 PRO 104 HB2 0.07 -0.06 0.08 -0.04 2.28 2.33 4rubA1 PRO 104 HB3 0.04 0.00 0.12 -0.04 2.02 2.14 4rubA1 PRO 104 HG2 0.09 0.04 0.10 -0.04 2.03 2.22 4rubA1 PRO 104 HG3 0.01 0.19 -0.09 -0.04 2.03 2.09 4rubA1 PRO 104 HD2 0.09 0.10 0.19 -0.04 3.68 4.02 4rubA1 PRO 104 HD3 -0.00 0.26 0.18 -0.04 3.65 4.05 4rubA1 LEU 105 H 0.11 0.13 0.18 -0.55 8.37 8.24 4rubA1 LEU 105 HA 0.21 0.10 0.41 -0.75 4.35 4.31 4rubA1 LEU 105 HB2 0.09 0.10 0.19 -0.04 1.64 1.98 4rubA1 LEU 105 HB3 0.10 -0.11 0.09 -0.04 1.64 1.68 4rubA1 LEU 105 HG 0.15 0.02 -0.15 -0.04 1.64 1.62 4rubA1 LEU 105 HD13 0.09 0.05 0.03 -0.04 0.93 1.06 4rubA1 LEU 105 HD23 0.11 -0.00 -0.06 -0.04 0.89 0.89 4rubA1 ASP 106 H 0.11 0.06 -0.08 -0.55 8.40 7.94 4rubA1 ASP 106 HA 0.12 0.01 0.34 -0.75 4.63 4.34 4rubA1 ASP 106 HB2 0.20 0.03 -0.04 -0.04 2.71 2.87 4rubA1 ASP 106 HB3 0.36 0.03 -0.11 -0.04 2.70 2.93 4rubA1 LEU 107 H -0.01 0.36 -0.79 -0.55 8.37 7.39 4rubA1 LEU 107 HA -0.16 0.06 0.66 -0.75 4.35 4.16 4rubA1 LEU 107 HB2 -0.62 0.26 0.06 -0.04 1.64 1.30 4rubA1 LEU 107 HB3 -0.70 -0.07 -0.01 -0.04 1.64 0.82 4rubA1 LEU 107 HG 0.01 0.01 0.02 -0.04 1.64 1.63 4rubA1 LEU 107 HD13 -0.09 -0.00 0.05 -0.04 0.93 0.85 4rubA1 LEU 107 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.73 4rubA1 PHE 108 H 0.15 0.54 0.05 -0.55 8.34 8.53 4rubA1 PHE 108 HA 0.01 -0.02 0.82 -0.75 4.62 4.67 4rubA1 PHE 108 HB2 -0.23 0.06 0.08 -0.04 3.15 3.03 4rubA1 PHE 108 HB3 -0.07 -0.03 -0.01 -0.04 3.06 2.90 4rubA1 PHE 108 HD2 -0.14 0.02 -0.00 -0.04 7.28 7.11 4rubA1 PHE 108 HE2 -0.16 0.02 -0.06 -0.04 7.38 7.13 4rubA1 PHE 108 HZ -0.42 -0.03 -0.03 -0.04 7.32 6.80 4rubA1 GLU 109 H 0.20 0.05 0.14 -0.55 8.60 8.44 4rubA1 GLU 109 HA 0.10 0.06 0.49 -0.75 4.29 4.17 4rubA1 GLU 109 HB2 0.06 0.03 0.11 -0.04 2.09 2.24 4rubA1 GLU 109 HB3 0.10 -0.13 0.17 -0.04 1.99 2.09 4rubA1 GLU 109 HG2 0.02 0.05 -0.12 -0.04 2.34 2.25 4rubA1 GLU 109 HG3 0.03 -0.01 0.10 -0.04 2.34 2.42 4rubA1 GLU 110 H 0.06 0.07 0.18 -0.55 8.60 8.36 4rubA1 GLU 110 HA 0.00 0.10 0.44 -0.75 4.29 4.07 4rubA1 GLU 110 HB2 -0.06 -0.03 0.10 -0.04 2.09 2.06 4rubA1 GLU 110 HB3 -0.12 0.08 0.15 -0.04 1.99 2.06 4rubA1 GLU 110 HG2 0.00 0.02 0.05 -0.04 2.34 2.38 4rubA1 GLU 110 HG3 0.08 0.06 0.05 -0.04 2.34 2.49 4rubA1 GLY 111 H -0.88 0.21 0.08 -0.55 8.43 7.29 4rubA1 GLY 111 HA2 -1.76 0.16 0.25 -0.51 4.01 2.15 4rubA1 GLY 111 HA3 -0.49 0.08 0.35 -0.51 4.01 3.44 4rubA1 SER 112 H -0.15 0.36 -0.71 -0.55 8.46 7.42 4rubA1 SER 112 HA -0.00 0.20 1.04 -0.75 4.49 4.97 4rubA1 SER 112 HB2 -0.01 0.16 -0.05 -0.04 3.95 4.01 4rubA1 SER 112 HB3 0.07 0.09 0.08 -0.04 3.93 4.14 4rubA1 VAL 113 H 0.12 0.37 0.09 -0.55 8.24 8.27 4rubA1 VAL 113 HA -0.06 0.09 0.39 -0.75 4.13 3.80 4rubA1 VAL 113 HB -0.40 -0.05 0.09 -0.04 2.12 1.72 4rubA1 VAL 113 HG13 -1.46 -0.01 -0.09 -0.04 0.97 -0.63 4rubA1 VAL 113 HG23 -0.16 0.10 0.04 -0.04 0.95 0.90 4rubA1 THR 114 H -0.03 0.09 -0.32 -0.55 8.28 7.48 4rubA1 THR 114 HA 0.02 0.01 0.33 -0.75 4.39 3.99 4rubA1 THR 114 HB 0.05 0.02 0.01 -0.04 4.32 4.36 4rubA1 THR 114 HG23 0.07 0.02 -0.13 -0.04 1.22 1.14 4rubA1 ASN 115 H 0.07 0.12 -0.24 -0.55 8.53 7.93 4rubA1 ASN 115 HA 0.09 0.06 0.48 -0.75 4.76 4.64 4rubA1 ASN 115 HB2 0.08 -0.03 0.12 -0.04 2.88 3.01 4rubA1 ASN 115 HB3 0.16 0.13 0.20 -0.04 2.79 3.23 4rubA1 ASN 115 HD21 0.02 0.12 0.05 -0.04 7.03 7.18 4rubA1 ASN 115 HD22 0.05 -0.06 0.06 -0.04 7.74 7.76 4rubA1 MET 116 H 0.19 0.43 -0.02 -0.55 8.47 8.52 4rubA1 MET 116 HA 0.38 0.04 0.30 -0.75 4.52 4.48 4rubA1 MET 116 HB2 0.05 0.04 0.06 -0.04 2.15 2.25 4rubA1 MET 116 HB3 0.10 -0.01 0.12 -0.04 2.03 2.20 4rubA1 MET 116 HG2 0.12 -0.02 -0.43 -0.04 2.63 2.25 4rubA1 MET 116 HG3 -0.27 -0.00 -0.04 -0.04 2.56 2.21 4rubA1 MET 116 HE3 0.10 -0.01 -0.09 -0.04 2.10 2.05 4rubA1 PHE 117 H 0.24 0.63 -0.15 -0.55 8.34 8.51 4rubA1 PHE 117 HA -0.03 -0.03 0.40 -0.75 4.62 4.21 4rubA1 PHE 117 HB2 -0.04 0.14 0.08 -0.04 3.15 3.28 4rubA1 PHE 117 HB3 0.01 -0.01 -0.15 -0.04 3.06 2.87 4rubA1 PHE 117 HD2 0.01 -0.02 -0.11 -0.04 7.28 7.12 4rubA1 PHE 117 HE2 0.03 -0.01 -0.10 -0.04 7.38 7.27 4rubA1 PHE 117 HZ -0.01 -0.01 -0.17 -0.04 7.32 7.09 4rubA1 THR 118 H 0.17 0.54 -0.14 -0.55 8.28 8.31 4rubA1 THR 118 HA 0.09 -0.04 0.31 -0.75 4.39 4.00 4rubA1 THR 118 HB 0.07 0.05 0.15 -0.04 4.32 4.55 4rubA1 THR 118 HG23 0.05 -0.02 0.01 -0.04 1.22 1.22 4rubA1 SER 119 H 0.10 0.51 -0.30 -0.55 8.46 8.22 4rubA1 SER 119 HA 0.00 0.04 0.46 -0.75 4.49 4.24 4rubA1 SER 119 HB2 0.05 0.02 0.17 -0.04 3.95 4.14 4rubA1 SER 119 HB3 -0.15 0.14 0.07 -0.04 3.93 3.95 4rubA1 ILE 120 H -0.00 0.47 0.15 -0.55 8.25 8.32 4rubA1 ILE 120 HA 0.04 0.06 0.33 -0.75 4.18 3.85 4rubA1 ILE 120 HB -0.10 0.03 0.07 -0.04 1.89 1.84 4rubA1 ILE 120 HG12 -0.68 -0.04 -0.04 -0.04 1.49 0.69 4rubA1 ILE 120 HG13 -0.40 0.01 0.07 -0.04 1.21 0.85 4rubA1 ILE 120 HG23 -0.04 -0.03 -0.16 -0.04 0.93 0.66 4rubA1 ILE 120 HD13 -0.19 -0.00 -0.06 -0.04 0.88 0.58 4rubA1 VAL 121 H 0.01 0.62 -0.29 -0.55 8.24 8.03 4rubA1 VAL 121 HA 0.28 -0.02 0.57 -0.75 4.13 4.22 4rubA1 VAL 121 HB -0.24 0.10 0.01 -0.04 2.12 1.94 4rubA1 VAL 121 HG13 -0.29 -0.02 -0.14 -0.04 0.97 0.48 4rubA1 VAL 121 HG23 -0.04 -0.03 -0.25 -0.04 0.95 0.59 4rubA1 GLY 122 H 0.06 0.42 -0.19 -0.55 8.43 8.18 4rubA1 GLY 122 HA2 0.05 -0.10 0.39 -0.51 4.01 3.83 4rubA1 GLY 122 HA3 0.06 0.21 0.50 -0.51 4.01 4.27 4rubA1 ASN 123 H 0.09 0.19 0.04 -0.55 8.53 8.30 4rubA1 ASN 123 HA 0.13 0.23 1.02 -0.75 4.76 5.38 4rubA1 ASN 123 HB2 0.14 0.17 0.06 -0.04 2.88 3.21 4rubA1 ASN 123 HB3 0.22 -0.07 -0.05 -0.04 2.79 2.85 4rubA1 ASN 123 HD21 0.06 -0.04 -0.05 -0.04 7.03 6.97 4rubA1 ASN 123 HD22 0.09 0.07 -0.01 -0.04 7.74 7.85 4rubA1 VAL 124 H 0.09 0.22 -0.05 -0.55 8.24 7.95 4rubA1 VAL 124 HA -0.04 -0.01 0.33 -0.75 4.13 3.66 4rubA1 VAL 124 HB -0.36 -0.07 -0.05 -0.04 2.12 1.61 4rubA1 VAL 124 HG13 -0.24 0.06 -0.07 -0.04 0.97 0.68 4rubA1 VAL 124 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.81 4rubA1 PHE 125 H 0.51 0.22 -0.39 -0.55 8.34 8.12 4rubA1 PHE 125 HA 0.08 0.02 0.32 -0.75 4.62 4.28 4rubA1 PHE 125 HB2 0.05 0.08 -0.02 -0.04 3.15 3.22 4rubA1 PHE 125 HB3 0.08 0.00 0.11 -0.04 3.06 3.21 4rubA1 PHE 125 HD2 -0.36 0.01 0.00 -0.04 7.28 6.90 4rubA1 PHE 125 HE2 -0.04 0.04 -0.01 -0.04 7.38 7.34 4rubA1 PHE 125 HZ -0.00 -0.06 -0.08 -0.04 7.32 7.14 4rubA1 GLY 126 H 0.27 0.54 -0.41 -0.55 8.43 8.28 4rubA1 GLY 126 HA2 0.16 0.27 0.93 -0.51 4.01 4.86 4rubA1 GLY 126 HA3 0.12 -0.06 0.28 -0.51 4.01 3.84 4rubA1 PHE 127 H 0.38 0.42 -0.21 -0.55 8.34 8.37 4rubA1 PHE 127 HA 0.02 0.00 0.45 -0.75 4.62 4.34 4rubA1 PHE 127 HB2 -0.03 0.18 0.05 -0.04 3.15 3.30 4rubA1 PHE 127 HB3 0.00 -0.19 -0.16 -0.04 3.06 2.67 4rubA1 PHE 127 HD2 0.04 -0.01 -0.04 -0.04 7.28 7.23 4rubA1 PHE 127 HE2 0.10 -0.00 -0.11 -0.04 7.38 7.33 4rubA1 PHE 127 HZ 0.03 0.01 -0.03 -0.04 7.32 7.28 4rubA1 LYS 128 H -0.19 0.06 0.19 -0.55 8.42 7.93 4rubA1 LYS 128 HA -0.00 0.21 0.44 -0.75 4.32 4.21 4rubA1 LYS 128 HB2 -0.08 -0.08 0.19 -0.04 1.87 1.87 4rubA1 LYS 128 HB3 -0.02 -0.00 0.01 -0.04 1.79 1.74 4rubA1 LYS 128 HG2 -0.04 0.01 0.07 -0.04 1.46 1.45 4rubA1 LYS 128 HG3 -0.06 0.10 0.08 -0.04 1.46 1.53 4rubA1 LYS 128 HD2 -0.13 -0.00 0.07 -0.04 1.69 1.59 4rubA1 LYS 128 HD3 -0.08 -0.04 0.04 -0.04 1.68 1.57 4rubA1 LYS 128 HE2 -0.05 -0.01 0.03 -0.04 2.99 2.92 4rubA1 LYS 128 HE3 -0.07 0.04 0.03 -0.04 2.99 2.95 4rubA1 ALA 129 H 0.13 0.01 -0.07 -0.55 8.40 7.92 4rubA1 ALA 129 HA 0.06 0.03 0.32 -0.75 4.34 4.00 4rubA1 ALA 129 HB3 0.15 -0.02 0.03 -0.04 1.41 1.52 4rubA1 LEU 130 H 0.11 0.43 -0.72 -0.55 8.37 7.64 4rubA1 LEU 130 HA 0.04 0.01 1.00 -0.75 4.35 4.64 4rubA1 LEU 130 HB2 0.06 0.15 -0.23 -0.04 1.64 1.58 4rubA1 LEU 130 HB3 0.01 0.02 0.02 -0.04 1.64 1.65 4rubA1 LEU 130 HG 0.05 -0.17 -0.22 -0.04 1.64 1.27 4rubA1 LEU 130 HD13 -0.09 0.01 -0.11 -0.04 0.93 0.70 4rubA1 LEU 130 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.65 4rubA1 ARG 131 H 0.03 0.54 0.35 -0.55 8.46 8.83 4rubA1 ARG 131 HA 0.01 0.21 0.90 -0.75 4.34 4.71 4rubA1 ARG 131 HB2 0.00 -0.07 0.09 -0.04 1.90 1.89 4rubA1 ARG 131 HB3 0.02 -0.04 -0.11 -0.04 1.80 1.63 4rubA1 ARG 131 HG2 0.03 0.12 -0.27 -0.04 1.67 1.50 4rubA1 ARG 131 HG3 0.03 0.15 0.06 -0.04 1.67 1.87 4rubA1 ARG 131 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.13 4rubA1 ARG 131 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.08 4rubA1 ALA 132 H 0.05 0.28 0.35 -0.55 8.40 8.53 4rubA1 ALA 132 HA 0.10 0.14 0.68 -0.75 4.34 4.50 4rubA1 ALA 132 HB3 0.09 0.04 -0.02 -0.04 1.41 1.47 4rubA1 LEU 133 H 0.70 0.30 0.32 -0.55 8.37 9.15 4rubA1 LEU 133 HA -0.11 0.12 0.76 -0.75 4.35 4.37 4rubA1 LEU 133 HB2 -0.23 0.02 -0.09 -0.04 1.64 1.29 4rubA1 LEU 133 HB3 -0.58 -0.00 0.06 -0.04 1.64 1.07 4rubA1 LEU 133 HG -1.23 0.00 -0.21 -0.04 1.64 0.16 4rubA1 LEU 133 HD13 -0.28 -0.01 -0.04 -0.04 0.93 0.56 4rubA1 LEU 133 HD23 -0.75 -0.01 -0.26 -0.04 0.89 -0.16 4rubA1 ARG 134 H -0.09 0.27 0.14 -0.55 8.46 8.22 4rubA1 ARG 134 HA 0.21 0.20 0.69 -0.75 4.34 4.69 4rubA1 ARG 134 HB2 0.10 -0.13 -0.44 -0.04 1.90 1.39 4rubA1 ARG 134 HB3 0.05 0.11 -0.25 -0.04 1.80 1.67 4rubA1 ARG 134 HG2 0.03 -0.10 -0.51 -0.04 1.67 1.05 4rubA1 ARG 134 HG3 0.08 0.16 -0.44 -0.04 1.67 1.44 4rubA1 ARG 134 HD2 0.11 -0.03 -0.66 -0.04 3.22 2.60 4rubA1 ARG 134 HD3 0.11 -0.03 -0.58 -0.04 3.22 2.68 4rubA1 LEU 135 H 0.24 0.78 0.36 -0.55 8.37 9.19 4rubA1 LEU 135 HA -0.24 0.05 0.74 -0.75 4.35 4.15 4rubA1 LEU 135 HB2 -0.04 0.04 -0.04 -0.04 1.64 1.56 4rubA1 LEU 135 HB3 0.06 -0.01 0.17 -0.04 1.64 1.81 4rubA1 LEU 135 HG -0.21 -0.07 -0.26 -0.04 1.64 1.07 4rubA1 LEU 135 HD13 -0.84 0.03 -0.13 -0.04 0.93 -0.05 4rubA1 LEU 135 HD23 -0.23 -0.00 -0.15 -0.04 0.89 0.47 4rubA1 GLU 136 H -0.28 0.52 0.33 -0.55 8.60 8.63 4rubA1 GLU 136 HA -0.12 0.10 0.84 -0.75 4.29 4.35 4rubA1 GLU 136 HB2 -0.61 0.24 0.19 -0.04 2.09 1.87 4rubA1 GLU 136 HB3 -0.78 -0.04 0.01 -0.04 1.99 1.15 4rubA1 GLU 136 HG2 -0.15 0.02 -0.14 -0.04 2.34 2.03 4rubA1 GLU 136 HG3 -0.27 -0.01 -0.06 -0.04 2.34 1.97 4rubA1 ASP 137 H -0.27 0.31 0.25 -0.55 8.40 8.13 4rubA1 ASP 137 HA -0.02 0.07 0.47 -0.75 4.63 4.39 4rubA1 ASP 137 HB2 -0.21 0.21 -0.40 -0.04 2.71 2.26 4rubA1 ASP 137 HB3 -0.14 -0.05 -0.07 -0.04 2.70 2.39 4rubA1 LEU 138 H 0.03 0.32 0.13 -0.55 8.37 8.30 4rubA1 LEU 138 HA -0.10 0.26 0.94 -0.75 4.35 4.70 4rubA1 LEU 138 HB2 -0.08 -0.04 0.01 -0.04 1.64 1.48 4rubA1 LEU 138 HB3 -0.16 0.10 -0.11 -0.04 1.64 1.43 4rubA1 LEU 138 HG -0.14 -0.08 -0.26 -0.04 1.64 1.12 4rubA1 LEU 138 HD13 -0.06 0.00 -0.14 -0.04 0.93 0.69 4rubA1 LEU 138 HD23 -0.15 0.02 -0.12 -0.04 0.89 0.60 4rubA1 ARG 139 H -0.52 0.72 0.29 -0.55 8.46 8.40 4rubA1 ARG 139 HA -0.30 0.14 0.74 -0.75 4.34 4.16 4rubA1 ARG 139 HB2 -1.40 -0.06 -0.01 -0.04 1.90 0.40 4rubA1 ARG 139 HB3 -0.59 -0.07 0.20 -0.04 1.80 1.29 4rubA1 ARG 139 HG2 -0.28 0.05 -0.07 -0.04 1.67 1.33 4rubA1 ARG 139 HG3 -0.18 0.08 -0.02 -0.04 1.67 1.51 4rubA1 ARG 139 HD2 -0.16 0.01 -0.09 -0.04 3.22 2.94 4rubA1 ARG 139 HD3 -0.12 -0.07 -0.02 -0.04 3.22 2.97 4rubA1 ILE 140 H -0.35 0.20 0.09 -0.55 8.25 7.64 4rubA1 ILE 140 HA -0.19 0.17 0.76 -0.75 4.18 4.17 4rubA1 ILE 140 HB -0.39 0.04 0.07 -0.04 1.89 1.56 4rubA1 ILE 140 HG12 -0.27 0.01 -0.08 -0.04 1.49 1.11 4rubA1 ILE 140 HG13 -0.14 0.06 -0.11 -0.04 1.21 0.98 4rubA1 ILE 140 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 4rubA1 ILE 140 HD13 -0.13 -0.01 -0.24 -0.04 0.88 0.45 4rubA1 PRO 141 HA -0.09 0.18 0.55 -0.51 4.44 4.56 4rubA1 PRO 141 HB2 0.02 -0.28 0.00 -0.04 2.28 1.98 4rubA1 PRO 141 HB3 -0.03 0.30 0.13 -0.04 2.02 2.37 4rubA1 PRO 141 HG2 0.05 -0.17 0.04 -0.04 2.03 1.91 4rubA1 PRO 141 HG3 -0.03 0.22 -0.30 -0.04 2.03 1.87 4rubA1 PRO 141 HD2 -0.12 0.02 0.22 -0.04 3.68 3.76 4rubA1 PRO 141 HD3 -0.14 0.40 0.15 -0.04 3.65 4.02 4rubA1 PRO 142 HA 0.03 0.14 0.36 -0.51 4.44 4.47 4rubA1 PRO 142 HB2 0.03 -0.00 0.04 -0.04 2.28 2.31 4rubA1 PRO 142 HB3 0.05 0.05 0.09 -0.04 2.02 2.16 4rubA1 PRO 142 HG2 0.02 -0.00 0.12 -0.04 2.03 2.12 4rubA1 PRO 142 HG3 -0.01 0.18 0.14 -0.04 2.03 2.29 4rubA1 PRO 142 HD2 -0.01 0.13 0.25 -0.04 3.68 4.02 4rubA1 PRO 142 HD3 -0.06 0.19 0.35 -0.04 3.65 4.09 4rubA1 ALA 143 H 0.05 0.11 -0.42 -0.55 8.40 7.60 4rubA1 ALA 143 HA 0.07 0.10 0.43 -0.75 4.34 4.19 4rubA1 ALA 143 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 4rubA1 TYR 144 H 0.16 0.54 -0.24 -0.55 8.29 8.20 4rubA1 TYR 144 HA 0.10 0.12 0.64 -0.75 4.56 4.68 4rubA1 TYR 144 HB2 0.00 -0.02 0.03 -0.04 3.06 3.02 4rubA1 TYR 144 HB3 -0.03 0.09 -0.00 -0.04 2.98 3.00 4rubA1 TYR 144 HD2 -0.02 0.03 -0.08 -0.04 7.15 7.04 4rubA1 TYR 144 HE2 0.03 0.02 -0.23 -0.04 6.85 6.63 4rubA1 VAL 145 H 0.11 0.50 -0.00 -0.55 8.24 8.30 4rubA1 VAL 145 HA 0.05 0.04 0.32 -0.75 4.13 3.78 4rubA1 VAL 145 HB 0.09 -0.06 0.05 -0.04 2.12 2.16 4rubA1 VAL 145 HG13 0.24 0.03 -0.19 -0.04 0.97 1.01 4rubA1 VAL 145 HG23 0.08 0.01 -0.09 -0.04 0.95 0.91 4rubA1 LYS 146 H 0.09 0.42 -0.24 -0.55 8.42 8.14 4rubA1 LYS 146 HA 0.08 0.14 0.26 -0.75 4.32 4.04 4rubA1 LYS 146 HB2 0.05 0.01 0.01 -0.04 1.87 1.90 4rubA1 LYS 146 HB3 0.03 -0.04 0.07 -0.04 1.79 1.82 4rubA1 LYS 146 HG2 0.06 0.07 0.08 -0.04 1.46 1.63 4rubA1 LYS 146 HG3 0.04 -0.10 0.03 -0.04 1.46 1.40 4rubA1 LYS 146 HD2 0.06 0.10 0.01 -0.04 1.69 1.82 4rubA1 LYS 146 HD3 0.06 0.00 0.04 -0.04 1.68 1.74 4rubA1 LYS 146 HE2 0.03 -0.10 0.02 -0.04 2.99 2.90 4rubA1 LYS 146 HE3 0.03 0.00 0.05 -0.04 2.99 3.03 4rubA1 THR 147 H 0.08 0.38 -0.93 -0.55 8.28 7.25 4rubA1 THR 147 HA -0.07 0.23 0.93 -0.75 4.39 4.71 4rubA1 THR 147 HB -0.20 -0.09 0.19 -0.04 4.32 4.18 4rubA1 THR 147 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 4rubA1 PHE 148 H 0.23 0.59 -0.03 -0.55 8.34 8.59 4rubA1 PHE 148 HA -0.07 0.10 1.11 -0.75 4.62 5.01 4rubA1 PHE 148 HB2 -0.06 0.12 0.08 -0.04 3.15 3.25 4rubA1 PHE 148 HB3 -0.07 0.17 0.15 -0.04 3.06 3.27 4rubA1 PHE 148 HD2 -0.19 0.24 -0.10 -0.04 7.28 7.19 4rubA1 PHE 148 HE2 -0.88 -0.08 -0.26 -0.04 7.38 6.11 4rubA1 PHE 148 HZ -0.36 -0.05 -0.32 -0.04 7.32 6.54 4rubA1 GLN 149 H 0.13 0.09 0.23 -0.55 8.47 8.38 4rubA1 GLN 149 HA -0.01 0.04 0.49 -0.75 4.36 4.13 4rubA1 GLN 149 HB2 -0.07 -0.10 0.07 -0.04 2.15 2.00 4rubA1 GLN 149 HB3 0.14 -0.01 0.15 -0.04 2.02 2.26 4rubA1 GLN 149 HG2 -0.02 0.20 -0.72 -0.04 2.40 1.82 4rubA1 GLN 149 HG3 -0.06 -0.07 -0.04 -0.04 2.39 2.18 4rubA1 GLN 149 HE21 0.00 -0.07 -0.19 -0.04 6.97 6.67 4rubA1 GLN 149 HE22 -0.03 0.41 -0.46 -0.04 7.69 7.56 4rubA1 GLY 150 H 0.09 0.04 0.08 -0.55 8.43 8.09 4rubA1 GLY 150 HA2 -0.06 0.24 0.19 -0.51 4.01 3.87 4rubA1 GLY 150 HA3 -0.06 0.16 0.53 -0.51 4.01 4.12 4rubA1 PRO 151 HA -0.10 -0.18 0.40 -0.51 4.44 4.05 4rubA1 PRO 151 HB2 -0.08 -0.08 -0.15 -0.04 2.28 1.92 4rubA1 PRO 151 HB3 -0.09 0.11 0.06 -0.04 2.02 2.06 4rubA1 PRO 151 HG2 -0.14 0.05 -0.21 -0.04 2.03 1.69 4rubA1 PRO 151 HG3 -0.16 0.02 0.05 -0.04 2.03 1.90 4rubA1 PRO 151 HD2 -0.12 0.17 0.18 -0.04 3.68 3.87 4rubA1 PRO 151 HD3 -0.17 0.40 0.24 -0.04 3.65 4.07 4rubA1 PRO 152 HA -0.26 0.13 0.36 -0.51 4.44 4.17 4rubA1 PRO 152 HB2 -0.21 -0.15 0.06 -0.04 2.28 1.93 4rubA1 PRO 152 HB3 -0.28 0.14 -0.09 -0.04 2.02 1.75 4rubA1 PRO 152 HG2 -0.06 -0.09 -0.01 -0.04 2.03 1.82 4rubA1 PRO 152 HG3 -0.08 0.20 0.11 -0.04 2.03 2.22 4rubA1 PRO 152 HD2 -0.09 -0.11 -0.05 -0.04 3.68 3.38 4rubA1 PRO 152 HD3 -0.09 0.07 0.04 -0.04 3.65 3.63 4rubA1 HIS 153 H -0.11 -0.16 -0.21 -0.55 8.41 7.39 4rubA1 HIS 153 HA -0.02 0.48 1.36 -0.75 4.63 5.70 4rubA1 HIS 153 HB2 -0.01 -0.13 -0.14 -0.04 3.26 2.94 4rubA1 HIS 153 HB3 -0.01 -0.04 -0.13 -0.04 3.20 2.98 4rubA1 HIS 153 HD2 -0.01 -0.01 -0.07 -0.04 6.97 6.83 4rubA1 HIS 153 HE1 -0.04 0.32 -0.39 -0.04 7.75 7.60 4rubA1 GLY 154 H 0.04 -0.07 0.10 -0.55 8.43 7.95 4rubA1 GLY 154 HA2 -0.00 0.24 0.51 -0.51 4.01 4.25 4rubA1 GLY 154 HA3 -0.00 0.11 0.39 -0.51 4.01 3.99 4rubA1 ILE 155 H 0.01 0.59 0.27 -0.55 8.25 8.57 4rubA1 ILE 155 HA 0.04 -0.02 0.31 -0.75 4.18 3.76 4rubA1 ILE 155 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 4rubA1 ILE 155 HG12 0.01 -0.04 -0.07 -0.04 1.49 1.34 4rubA1 ILE 155 HG13 0.00 0.13 -0.08 -0.04 1.21 1.22 4rubA1 ILE 155 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.80 4rubA1 ILE 155 HD13 0.00 0.05 -0.20 -0.04 0.88 0.70 4rubA1 GLN 156 H 0.04 0.11 -0.08 -0.55 8.47 7.99 4rubA1 GLN 156 HA 0.07 0.06 0.63 -0.75 4.36 4.36 4rubA1 GLN 156 HB2 0.05 -0.01 0.10 -0.04 2.15 2.26 4rubA1 GLN 156 HB3 0.04 0.04 0.17 -0.04 2.02 2.22 4rubA1 GLN 156 HG2 0.06 0.09 -0.26 -0.04 2.40 2.24 4rubA1 GLN 156 HG3 0.07 -0.03 -0.03 -0.04 2.39 2.36 4rubA1 GLN 156 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 4rubA1 GLN 156 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 4rubA1 VAL 157 H 0.06 0.27 0.06 -0.55 8.24 8.07 4rubA1 VAL 157 HA 0.05 0.00 0.43 -0.75 4.13 3.85 4rubA1 VAL 157 HB 0.10 0.16 0.02 -0.04 2.12 2.37 4rubA1 VAL 157 HG13 0.06 0.00 -0.10 -0.04 0.97 0.89 4rubA1 VAL 157 HG23 0.07 -0.00 0.11 -0.04 0.95 1.08 4rubA1 GLU 158 H 0.05 0.51 -0.36 -0.55 8.60 8.26 4rubA1 GLU 158 HA -0.02 0.04 0.38 -0.75 4.29 3.93 4rubA1 GLU 158 HB2 0.07 -0.10 -0.07 -0.04 2.09 1.96 4rubA1 GLU 158 HB3 0.07 0.10 -0.05 -0.04 1.99 2.07 4rubA1 GLU 158 HG2 0.14 0.06 -0.30 -0.04 2.34 2.19 4rubA1 GLU 158 HG3 0.12 -0.01 -0.08 -0.04 2.34 2.34 4rubA1 ARG 159 H 0.02 0.52 -0.05 -0.55 8.46 8.40 4rubA1 ARG 159 HA -0.12 -0.01 0.35 -0.75 4.34 3.81 4rubA1 ARG 159 HB2 0.01 0.02 0.18 -0.04 1.90 2.06 4rubA1 ARG 159 HB3 -0.39 0.13 0.08 -0.04 1.80 1.57 4rubA1 ARG 159 HG2 -0.08 -0.02 0.08 -0.04 1.67 1.61 4rubA1 ARG 159 HG3 0.00 0.05 0.12 -0.04 1.67 1.81 4rubA1 ARG 159 HD2 0.08 -0.09 0.04 -0.04 3.22 3.21 4rubA1 ARG 159 HD3 -0.02 0.16 0.21 -0.04 3.22 3.53 4rubA1 ASP 160 H 0.04 0.61 -0.11 -0.55 8.40 8.39 4rubA1 ASP 160 HA 0.17 -0.02 0.39 -0.75 4.63 4.41 4rubA1 ASP 160 HB2 0.06 0.01 0.17 -0.04 2.71 2.91 4rubA1 ASP 160 HB3 0.06 -0.01 -0.07 -0.04 2.70 2.64 4rubA1 LYS 161 H -0.01 0.57 -0.21 -0.55 8.42 8.23 4rubA1 LYS 161 HA -0.00 0.04 0.59 -0.75 4.32 4.20 4rubA1 LYS 161 HB2 -0.04 0.03 0.21 -0.04 1.87 2.03 4rubA1 LYS 161 HB3 -0.04 -0.02 -0.01 -0.04 1.79 1.68 4rubA1 LYS 161 HG2 -0.04 0.18 0.07 -0.04 1.46 1.63 4rubA1 LYS 161 HG3 -0.16 -0.07 -0.05 -0.04 1.46 1.14 4rubA1 LYS 161 HD2 -0.05 0.03 0.01 -0.04 1.69 1.63 4rubA1 LYS 161 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.59 4rubA1 LYS 161 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 4rubA1 LYS 161 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 4rubA1 LEU 162 H -0.02 0.48 0.05 -0.55 8.37 8.33 4rubA1 LEU 162 HA -0.01 0.05 0.49 -0.75 4.35 4.13 4rubA1 LEU 162 HB2 -0.06 0.03 -0.02 -0.04 1.64 1.55 4rubA1 LEU 162 HB3 -0.06 -0.01 0.02 -0.04 1.64 1.55 4rubA1 LEU 162 HG 0.05 0.16 0.06 -0.04 1.64 1.87 4rubA1 LEU 162 HD13 0.25 -0.04 -0.13 -0.04 0.93 0.97 4rubA1 LEU 162 HD23 0.07 0.00 -0.12 -0.04 0.89 0.80 4rubA1 ASN 163 H -0.07 0.17 -0.64 -0.55 8.53 7.43 4rubA1 ASN 163 HA -0.06 0.02 0.26 -0.75 4.76 4.22 4rubA1 ASN 163 HB2 0.00 -0.00 -0.34 -0.04 2.88 2.51 4rubA1 ASN 163 HB3 -0.01 0.01 0.34 -0.04 2.79 3.09 4rubA1 ASN 163 HD21 0.08 -0.08 0.04 -0.04 7.03 7.03 4rubA1 ASN 163 HD22 0.05 0.01 0.08 -0.04 7.74 7.84 4rubA1 LYS 164 H -0.52 0.49 0.01 -0.55 8.42 7.85 4rubA1 LYS 164 HA -0.25 0.09 0.90 -0.75 4.32 4.30 4rubA1 LYS 164 HB2 -0.19 -0.08 -0.02 -0.04 1.87 1.53 4rubA1 LYS 164 HB3 -0.15 0.00 -0.06 -0.04 1.79 1.54 4rubA1 LYS 164 HG2 -0.12 0.10 -0.21 -0.04 1.46 1.19 4rubA1 LYS 164 HG3 -0.14 0.27 -0.58 -0.04 1.46 0.96 4rubA1 LYS 164 HD2 -0.18 -0.13 -0.09 -0.04 1.69 1.24 4rubA1 LYS 164 HD3 -0.15 -0.05 -0.06 -0.04 1.68 1.37 4rubA1 LYS 164 HE2 -0.13 0.10 0.03 -0.04 2.99 2.96 4rubA1 LYS 164 HE3 -0.29 -0.12 -0.01 -0.04 2.99 2.52 4rubA1 TYR 165 H -0.06 0.29 0.14 -0.55 8.29 8.11 4rubA1 TYR 165 HA 0.01 0.10 0.81 -0.75 4.56 4.73 4rubA1 TYR 165 HB2 0.01 0.04 -0.04 -0.04 3.06 3.03 4rubA1 TYR 165 HB3 0.01 -0.07 0.00 -0.04 2.98 2.88 4rubA1 TYR 165 HD2 0.01 0.01 -0.11 -0.04 7.15 7.02 4rubA1 TYR 165 HE2 0.01 0.02 -0.17 -0.04 6.85 6.67 4rubA1 GLY 166 H 0.15 0.07 0.12 -0.55 8.43 8.22 4rubA1 GLY 166 HA2 0.07 -0.06 0.34 -0.51 4.01 3.86 4rubA1 GLY 166 HA3 0.07 0.04 0.45 -0.51 4.01 4.06 4rubA1 ARG 167 H 0.04 0.11 -0.01 -0.55 8.46 8.06 4rubA1 ARG 167 HA 0.04 -0.08 0.27 -0.75 4.34 3.81 4rubA1 ARG 167 HB2 0.03 -0.03 0.03 -0.04 1.90 1.89 4rubA1 ARG 167 HB3 0.03 0.14 0.37 -0.04 1.80 2.29 4rubA1 ARG 167 HG2 0.02 0.06 -0.45 -0.04 1.67 1.26 4rubA1 ARG 167 HG3 0.00 0.03 -0.53 -0.04 1.67 1.14 4rubA1 ARG 167 HD2 0.01 0.08 -0.11 -0.04 3.22 3.15 4rubA1 ARG 167 HD3 0.01 -0.07 -0.06 -0.04 3.22 3.06 4rubA1 PRO 168 HA 0.02 0.40 0.60 -0.51 4.44 4.94 4rubA1 PRO 168 HB2 0.05 -0.07 -0.09 -0.04 2.28 2.12 4rubA1 PRO 168 HB3 0.03 0.00 -0.12 -0.04 2.02 1.89 4rubA1 PRO 168 HG2 0.07 -0.07 -0.11 -0.04 2.03 1.88 4rubA1 PRO 168 HG3 0.06 0.28 -0.22 -0.04 2.03 2.11 4rubA1 PRO 168 HD2 0.04 0.09 0.08 -0.04 3.68 3.85 4rubA1 PRO 168 HD3 0.05 0.02 0.09 -0.04 3.65 3.77 4rubA1 LEU 169 H 0.00 0.64 0.45 -0.55 8.37 8.92 4rubA1 LEU 169 HA -0.03 0.11 0.61 -0.75 4.35 4.28 4rubA1 LEU 169 HB2 0.06 0.01 0.22 -0.04 1.64 1.88 4rubA1 LEU 169 HB3 0.07 -0.08 0.05 -0.04 1.64 1.64 4rubA1 LEU 169 HG 0.08 -0.04 -0.06 -0.04 1.64 1.59 4rubA1 LEU 169 HD13 -0.07 0.05 -0.09 -0.04 0.93 0.77 4rubA1 LEU 169 HD23 0.04 0.00 -0.04 -0.04 0.89 0.86 4rubA1 LEU 170 H -0.05 0.21 0.21 -0.55 8.37 8.19 4rubA1 LEU 170 HA 0.08 0.29 1.02 -0.75 4.35 4.98 4rubA1 LEU 170 HB2 -0.01 0.07 0.18 -0.04 1.64 1.84 4rubA1 LEU 170 HB3 0.05 -0.05 0.00 -0.04 1.64 1.61 4rubA1 LEU 170 HG 0.05 0.10 -0.27 -0.04 1.64 1.47 4rubA1 LEU 170 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.78 4rubA1 LEU 170 HD23 0.19 0.01 -0.05 -0.04 0.89 1.01 4rubA1 GLY 171 H 0.06 0.58 0.27 -0.55 8.43 8.80 4rubA1 GLY 171 HA2 0.04 0.44 0.85 -0.51 4.01 4.83 4rubA1 GLY 171 HA3 0.02 -0.05 0.06 -0.51 4.01 3.53 4rubA1 CYS 172 H -0.10 0.34 0.05 -0.55 8.50 8.25 4rubA1 CYS 172 HA -0.02 -0.18 0.33 -0.75 4.58 3.95 4rubA1 CYS 172 HB2 0.04 0.14 -0.11 -0.04 2.97 3.00 4rubA1 CYS 172 HB3 -0.01 0.07 -0.07 -0.04 2.97 2.92 4rubA1 THR 173 H -0.03 0.05 -0.12 -0.55 8.28 7.64 4rubA1 THR 173 HA -0.03 0.18 0.59 -0.75 4.39 4.37 4rubA1 THR 173 HB 0.02 -0.05 0.01 -0.04 4.32 4.26 4rubA1 THR 173 HG23 0.06 0.05 -0.11 -0.04 1.22 1.17 4rubA1 ILE 174 H -0.02 0.38 0.17 -0.55 8.25 8.22 4rubA1 ILE 174 HA -0.09 0.06 0.42 -0.75 4.18 3.81 4rubA1 ILE 174 HB -0.41 -0.02 0.10 -0.04 1.89 1.52 4rubA1 ILE 174 HG12 -0.12 0.03 0.03 -0.04 1.49 1.39 4rubA1 ILE 174 HG13 -0.55 0.04 -0.02 -0.04 1.21 0.64 4rubA1 ILE 174 HG23 -0.48 0.01 -0.18 -0.04 0.93 0.24 4rubA1 ILE 174 HD13 -0.10 -0.01 -0.16 -0.04 0.88 0.58 4rubA1 LYS 175 H -0.03 0.27 0.19 -0.55 8.42 8.30 4rubA1 LYS 175 HA 0.04 0.15 0.34 -0.75 4.32 4.09 4rubA1 LYS 175 HB2 0.03 0.04 -0.06 -0.04 1.87 1.84 4rubA1 LYS 175 HB3 0.04 -0.10 0.02 -0.04 1.79 1.70 4rubA1 LYS 175 HG2 0.02 0.16 -0.57 -0.04 1.46 1.03 4rubA1 LYS 175 HG3 0.03 -0.10 -0.17 -0.04 1.46 1.19 4rubA1 LYS 175 HD2 0.04 -0.04 -0.07 -0.04 1.69 1.57 4rubA1 LYS 175 HD3 0.04 0.11 -0.18 -0.04 1.68 1.62 4rubA1 LYS 175 HE2 0.04 0.04 -0.14 -0.04 2.99 2.89 4rubA1 LYS 175 HE3 0.02 -0.12 -0.08 -0.04 2.99 2.78 4rubA1 PRO 176 HA 0.03 0.01 0.31 -0.51 4.44 4.28 4rubA1 PRO 176 HB2 -0.00 0.18 -0.11 -0.04 2.28 2.30 4rubA1 PRO 176 HB3 0.01 0.03 0.07 -0.04 2.02 2.08 4rubA1 PRO 176 HG2 0.02 0.01 -0.16 -0.04 2.03 1.86 4rubA1 PRO 176 HG3 0.01 0.06 0.01 -0.04 2.03 2.07 4rubA1 PRO 176 HD2 0.03 0.10 0.22 -0.04 3.68 3.99 4rubA1 PRO 176 HD3 0.02 0.13 0.14 -0.04 3.65 3.90 4rubA1 LYS 177 H 0.03 0.11 0.10 -0.55 8.42 8.10 4rubA1 LYS 177 HA 0.08 0.05 0.37 -0.75 4.32 4.06 4rubA1 LYS 177 HB2 0.02 0.02 0.18 -0.04 1.87 2.05 4rubA1 LYS 177 HB3 0.03 0.01 -0.02 -0.04 1.79 1.78 4rubA1 LYS 177 HG2 0.04 -0.06 0.03 -0.04 1.46 1.44 4rubA1 LYS 177 HG3 0.03 0.00 0.05 -0.04 1.46 1.50 4rubA1 LYS 177 HD2 0.02 0.05 0.02 -0.04 1.69 1.74 4rubA1 LYS 177 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 4rubA1 LYS 177 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 4rubA1 LYS 177 HE3 0.02 0.05 -0.02 -0.04 2.99 3.00 4rubA1 LEU 178 H -0.03 0.14 0.03 -0.55 8.37 7.97 4rubA1 LEU 178 HA 0.05 0.10 0.62 -0.75 4.35 4.37 4rubA1 LEU 178 HB2 -0.08 -0.04 0.04 -0.04 1.64 1.52 4rubA1 LEU 178 HB3 -0.35 0.05 -0.08 -0.04 1.64 1.21 4rubA1 LEU 178 HG 0.18 0.02 -0.04 -0.04 1.64 1.76 4rubA1 LEU 178 HD13 0.23 0.04 -0.31 -0.04 0.93 0.85 4rubA1 LEU 178 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.80 4rubA1 GLY 179 H -1.42 0.12 0.04 -0.55 8.43 6.62 4rubA1 GLY 179 HA2 -0.69 -0.00 0.25 -0.51 4.01 3.05 4rubA1 GLY 179 HA3 -0.28 0.23 0.81 -0.51 4.01 4.26 4rubA1 LEU 180 H 0.20 0.08 -0.10 -0.55 8.37 8.00 4rubA1 LEU 180 HA 0.12 0.06 0.60 -0.75 4.35 4.38 4rubA1 LEU 180 HB2 0.16 0.03 -0.25 -0.04 1.64 1.54 4rubA1 LEU 180 HB3 0.40 0.00 -0.13 -0.04 1.64 1.87 4rubA1 LEU 180 HG 0.14 -0.08 -0.19 -0.04 1.64 1.48 4rubA1 LEU 180 HD13 0.06 0.00 -0.03 -0.04 0.93 0.91 4rubA1 LEU 180 HD23 0.03 0.02 -0.25 -0.04 0.89 0.65 4rubA1 SER 181 H 0.11 0.11 0.12 -0.55 8.46 8.26 4rubA1 SER 181 HA 0.15 0.35 0.61 -0.75 4.49 4.85 4rubA1 SER 181 HB2 0.06 0.03 0.18 -0.04 3.95 4.18 4rubA1 SER 181 HB3 0.07 0.13 0.13 -0.04 3.93 4.22 4rubA1 ALA 182 H 0.07 0.24 0.21 -0.55 8.40 8.37 4rubA1 ALA 182 HA 0.10 0.07 0.27 -0.75 4.34 4.03 4rubA1 ALA 182 HB3 0.24 0.03 -0.03 -0.04 1.41 1.61 4rubA1 LYS 183 H -0.12 0.09 -0.19 -0.55 8.42 7.64 4rubA1 LYS 183 HA -0.81 0.09 0.38 -0.75 4.32 3.23 4rubA1 LYS 183 HB2 -0.53 0.04 0.08 -0.04 1.87 1.41 4rubA1 LYS 183 HB3 -0.19 -0.02 0.03 -0.04 1.79 1.57 4rubA1 LYS 183 HG2 -0.21 0.01 -0.21 -0.04 1.46 1.02 4rubA1 LYS 183 HG3 -0.54 -0.01 0.08 -0.04 1.46 0.94 4rubA1 LYS 183 HD2 -0.42 0.02 0.01 -0.04 1.69 1.26 4rubA1 LYS 183 HD3 -0.17 0.01 -0.01 -0.04 1.68 1.47 4rubA1 LYS 183 HE2 -0.09 0.01 -0.03 -0.04 2.99 2.84 4rubA1 LYS 183 HE3 -0.14 -0.00 -0.02 -0.04 2.99 2.80 4rubA1 ASN 184 H -0.02 0.09 -0.19 -0.55 8.53 7.86 4rubA1 ASN 184 HA -0.01 0.08 0.50 -0.75 4.76 4.57 4rubA1 ASN 184 HB2 0.06 -0.10 0.14 -0.04 2.88 2.94 4rubA1 ASN 184 HB3 0.04 0.06 0.01 -0.04 2.79 2.86 4rubA1 ASN 184 HD21 0.02 0.08 0.04 -0.04 7.03 7.12 4rubA1 ASN 184 HD22 0.04 -0.12 0.10 -0.04 7.74 7.72 4rubA1 TYR 185 H 0.17 0.66 -0.29 -0.55 8.29 8.28 4rubA1 TYR 185 HA 0.04 0.02 0.32 -0.75 4.56 4.19 4rubA1 TYR 185 HB2 0.07 0.10 -0.06 -0.04 3.06 3.13 4rubA1 TYR 185 HB3 0.05 0.06 0.02 -0.04 2.98 3.07 4rubA1 TYR 185 HD2 0.06 -0.01 -0.17 -0.04 7.15 7.00 4rubA1 TYR 185 HE2 0.22 0.05 -0.13 -0.04 6.85 6.95 4rubA1 GLY 186 H 0.08 0.38 -0.22 -0.55 8.43 8.12 4rubA1 GLY 186 HA2 0.06 0.01 0.31 -0.51 4.01 3.88 4rubA1 GLY 186 HA3 0.07 0.09 0.14 -0.51 4.01 3.79 4rubA1 ARG 187 H -0.00 0.43 -0.11 -0.55 8.46 8.23 4rubA1 ARG 187 HA 0.10 0.04 0.40 -0.75 4.34 4.13 4rubA1 ARG 187 HB2 -0.01 0.08 0.19 -0.04 1.90 2.12 4rubA1 ARG 187 HB3 0.01 0.05 0.17 -0.04 1.80 1.99 4rubA1 ARG 187 HG2 0.06 -0.02 -0.06 -0.04 1.67 1.61 4rubA1 ARG 187 HG3 0.04 0.01 0.04 -0.04 1.67 1.72 4rubA1 ARG 187 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.18 4rubA1 ARG 187 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 4rubA1 ALA 188 H -0.01 0.58 -0.10 -0.55 8.40 8.32 4rubA1 ALA 188 HA -0.02 -0.03 0.36 -0.75 4.34 3.90 4rubA1 ALA 188 HB3 -0.10 0.02 0.08 -0.04 1.41 1.36 4rubA1 VAL 189 H -0.02 0.45 -0.37 -0.55 8.24 7.74 4rubA1 VAL 189 HA -0.00 -0.06 0.46 -0.75 4.13 3.78 4rubA1 VAL 189 HB -0.00 0.14 0.24 -0.04 2.12 2.45 4rubA1 VAL 189 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 4rubA1 VAL 189 HG23 -0.09 0.01 -0.00 -0.04 0.95 0.83 4rubA1 TYR 190 H 0.16 0.64 0.06 -0.55 8.29 8.60 4rubA1 TYR 190 HA 0.00 0.04 0.33 -0.75 4.56 4.19 4rubA1 TYR 190 HB2 0.01 -0.05 0.15 -0.04 3.06 3.13 4rubA1 TYR 190 HB3 0.00 0.09 0.21 -0.04 2.98 3.24 4rubA1 TYR 190 HD2 0.01 -0.01 0.02 -0.04 7.15 7.13 4rubA1 TYR 190 HE2 0.02 0.02 -0.11 -0.04 6.85 6.74 4rubA1 GLU 191 H -0.06 0.47 -0.32 -0.55 8.60 8.14 4rubA1 GLU 191 HA -0.46 0.02 0.47 -0.75 4.29 3.56 4rubA1 GLU 191 HB2 -0.06 0.14 0.15 -0.04 2.09 2.28 4rubA1 GLU 191 HB3 -0.09 -0.21 0.04 -0.04 1.99 1.68 4rubA1 GLU 191 HG2 -0.01 0.05 0.02 -0.04 2.34 2.35 4rubA1 GLU 191 HG3 -0.00 -0.06 -0.01 -0.04 2.34 2.23 4rubA1 CYS 192 H -0.07 0.61 -0.05 -0.55 8.50 8.43 4rubA1 CYS 192 HA -0.07 -0.03 0.18 -0.75 4.58 3.91 4rubA1 CYS 192 HB2 -0.03 0.02 0.11 -0.04 2.97 3.03 4rubA1 CYS 192 HB3 -0.03 -0.05 -0.08 -0.04 2.97 2.77 4rubA1 LEU 193 H -0.04 0.54 -0.04 -0.55 8.37 8.29 4rubA1 LEU 193 HA -0.04 0.03 0.47 -0.75 4.35 4.06 4rubA1 LEU 193 HB2 0.01 0.15 0.07 -0.04 1.64 1.83 4rubA1 LEU 193 HB3 0.01 0.04 -0.08 -0.04 1.64 1.57 4rubA1 LEU 193 HG 0.01 0.10 -0.12 -0.04 1.64 1.60 4rubA1 LEU 193 HD13 0.02 0.01 -0.37 -0.04 0.93 0.54 4rubA1 LEU 193 HD23 0.07 -0.02 -0.19 -0.04 0.89 0.70 4rubA1 ARG 194 H -0.19 0.59 -0.16 -0.55 8.46 8.15 4rubA1 ARG 194 HA -0.03 0.04 0.31 -0.75 4.34 3.91 4rubA1 ARG 194 HB2 -0.07 -0.03 0.06 -0.04 1.90 1.82 4rubA1 ARG 194 HB3 -0.10 -0.07 0.13 -0.04 1.80 1.72 4rubA1 ARG 194 HG2 -0.48 0.43 0.27 -0.04 1.67 1.85 4rubA1 ARG 194 HG3 -0.20 -0.02 -0.03 -0.04 1.67 1.37 4rubA1 ARG 194 HD2 -0.72 -0.04 -0.05 -0.04 3.22 2.37 4rubA1 ARG 194 HD3 -0.51 -0.13 -0.00 -0.04 3.22 2.54 4rubA1 GLY 195 H -0.10 0.30 -0.50 -0.55 8.43 7.58 4rubA1 GLY 195 HA2 -0.06 -0.04 0.41 -0.51 4.01 3.81 4rubA1 GLY 195 HA3 -0.08 0.08 0.40 -0.51 4.01 3.90 4rubA1 GLY 196 H -0.05 0.34 -0.09 -0.55 8.43 8.08 4rubA1 GLY 196 HA2 -0.04 0.11 0.21 -0.51 4.01 3.78 4rubA1 GLY 196 HA3 -0.04 0.08 0.77 -0.51 4.01 4.31 4rubA1 LEU 197 H -0.05 0.06 0.08 -0.55 8.37 7.91 4rubA1 LEU 197 HA -0.03 -0.02 0.37 -0.75 4.35 3.92 4rubA1 LEU 197 HB2 -0.04 0.07 -0.09 -0.04 1.64 1.54 4rubA1 LEU 197 HB3 -0.02 0.04 -0.19 -0.04 1.64 1.43 4rubA1 LEU 197 HG 0.02 -0.07 -0.24 -0.04 1.64 1.31 4rubA1 LEU 197 HD13 -0.00 0.00 -0.12 -0.04 0.93 0.77 4rubA1 LEU 197 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 4rubA1 ASP 198 H -0.10 0.54 0.35 -0.55 8.40 8.64 4rubA1 ASP 198 HA -0.24 0.22 0.64 -0.75 4.63 4.50 4rubA1 ASP 198 HB2 -0.31 0.09 0.30 -0.04 2.71 2.75 4rubA1 ASP 198 HB3 -0.90 -0.01 0.03 -0.04 2.70 1.78 4rubA1 PHE 199 H -0.02 0.24 0.29 -0.55 8.34 8.30 4rubA1 PHE 199 HA -0.06 0.47 1.02 -0.75 4.62 5.29 4rubA1 PHE 199 HB2 -0.13 -0.13 -0.09 -0.04 3.15 2.76 4rubA1 PHE 199 HB3 -0.38 -0.01 -0.13 -0.04 3.06 2.50 4rubA1 PHE 199 HD2 0.07 -0.02 -0.22 -0.04 7.28 7.07 4rubA1 PHE 199 HE2 0.10 0.02 -0.20 -0.04 7.38 7.27 4rubA1 PHE 199 HZ 0.14 0.04 -0.17 -0.04 7.32 7.28 4rubA1 THR 200 H -0.03 0.40 0.45 -0.55 8.28 8.55 4rubA1 THR 200 HA -0.09 0.15 0.84 -0.75 4.39 4.53 4rubA1 THR 200 HB 0.09 -0.04 0.12 -0.04 4.32 4.44 4rubA1 THR 200 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 4rubA1 LYS 201 H -0.18 0.38 0.35 -0.55 8.42 8.41 4rubA1 LYS 201 HA -0.72 0.15 0.52 -0.75 4.32 3.51 4rubA1 LYS 201 HB2 -0.24 0.02 0.01 -0.04 1.87 1.62 4rubA1 LYS 201 HB3 -0.74 -0.02 -0.42 -0.04 1.79 0.56 4rubA1 LYS 201 HG2 -0.10 -0.13 -0.26 -0.04 1.46 0.93 4rubA1 LYS 201 HG3 0.01 0.28 -0.38 -0.04 1.46 1.32 4rubA1 LYS 201 HD2 -0.21 0.04 -0.26 -0.04 1.69 1.23 4rubA1 LYS 201 HD3 0.11 -0.12 -0.25 -0.04 1.68 1.37 4rubA1 LYS 201 HE2 0.11 0.43 -0.09 -0.04 2.99 3.40 4rubA1 LYS 201 HE3 0.34 -0.02 -0.17 -0.04 2.99 3.09 4rubA1 ASP 202 H -0.05 0.37 0.18 -0.55 8.40 8.35 4rubA1 ASP 202 HA 0.41 0.04 0.55 -0.75 4.63 4.88 4rubA1 ASP 202 HB2 0.10 -0.05 0.08 -0.04 2.71 2.80 4rubA1 ASP 202 HB3 0.12 0.16 0.12 -0.04 2.70 3.06 4rubA1 ASP 203 H 0.21 0.18 0.22 -0.55 8.40 8.46 4rubA1 ASP 203 HA 0.05 0.08 0.49 -0.75 4.63 4.49 4rubA1 ASP 203 HB2 0.13 0.26 0.18 -0.04 2.71 3.23 4rubA1 ASP 203 HB3 0.05 -0.18 0.02 -0.04 2.70 2.56 4rubA1 GLU 204 H -0.22 0.14 0.08 -0.55 8.60 8.05 4rubA1 GLU 204 HA -0.20 0.11 0.26 -0.75 4.29 3.71 4rubA1 GLU 204 HB2 -0.58 -0.03 0.03 -0.04 2.09 1.47 4rubA1 GLU 204 HB3 -1.56 0.00 0.09 -0.04 1.99 0.48 4rubA1 GLU 204 HG2 -0.17 0.12 -0.38 -0.04 2.34 1.87 4rubA1 GLU 204 HG3 -0.25 -0.06 -0.08 -0.04 2.34 1.92 4rubA1 ASN 205 H -0.04 -0.00 -0.52 -0.55 8.53 7.42 4rubA1 ASN 205 HA -0.02 0.21 0.70 -0.75 4.76 4.90 4rubA1 ASN 205 HB2 0.03 0.03 0.10 -0.04 2.88 3.00 4rubA1 ASN 205 HB3 -0.01 -0.02 -0.04 -0.04 2.79 2.67 4rubA1 ASN 205 HD21 0.03 -0.03 -0.09 -0.04 7.03 6.89 4rubA1 ASN 205 HD22 0.02 0.04 -0.05 -0.04 7.74 7.71 4rubA1 VAL 206 H 0.04 0.69 -0.20 -0.55 8.24 8.23 4rubA1 VAL 206 HA 0.12 0.00 0.54 -0.75 4.13 4.04 4rubA1 VAL 206 HB 0.09 0.09 0.28 -0.04 2.12 2.55 4rubA1 VAL 206 HG13 -0.08 0.01 -0.08 -0.04 0.97 0.78 4rubA1 VAL 206 HG23 0.21 -0.03 0.10 -0.04 0.95 1.18 4rubA1 ASN 207 H 0.03 0.08 -0.05 -0.55 8.53 8.04 4rubA1 ASN 207 HA 0.05 0.25 0.79 -0.75 4.76 5.09 4rubA1 ASN 207 HB2 0.00 -0.13 0.13 -0.04 2.88 2.84 4rubA1 ASN 207 HB3 -0.01 0.12 0.07 -0.04 2.79 2.94 4rubA1 ASN 207 HD21 -0.02 -0.05 -0.17 -0.04 7.03 6.75 4rubA1 ASN 207 HD22 -0.01 -0.05 -0.12 -0.04 7.74 7.51 4rubA1 SER 208 H -0.00 0.26 0.08 -0.55 8.46 8.25 4rubA1 SER 208 HA 0.01 0.07 0.86 -0.75 4.49 4.68 4rubA1 SER 208 HB2 0.23 0.11 -0.07 -0.04 3.95 4.18 4rubA1 SER 208 HB3 0.10 0.05 0.20 -0.04 3.93 4.24 4rubA1 GLN 209 H -0.31 0.85 0.33 -0.55 8.47 8.79 4rubA1 GLN 209 HA -0.12 0.22 0.86 -0.75 4.36 4.56 4rubA1 GLN 209 HB2 -1.16 -0.03 0.01 -0.04 2.15 0.93 4rubA1 GLN 209 HB3 -0.21 -0.02 0.10 -0.04 2.02 1.86 4rubA1 GLN 209 HG2 0.15 0.03 0.02 -0.04 2.40 2.55 4rubA1 GLN 209 HG3 -0.03 0.18 -0.08 -0.04 2.39 2.42 4rubA1 GLN 209 HE21 0.12 0.42 0.20 -0.04 6.97 7.66 4rubA1 GLN 209 HE22 0.14 0.01 0.02 -0.04 7.69 7.83 4rubA1 PRO 210 HA -0.05 0.08 0.31 -0.51 4.44 4.28 4rubA1 PRO 210 HB2 0.10 0.01 0.08 -0.04 2.28 2.43 4rubA1 PRO 210 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 4rubA1 PRO 210 HG2 0.06 0.08 0.10 -0.04 2.03 2.22 4rubA1 PRO 210 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 4rubA1 PRO 210 HD2 0.08 0.08 0.20 -0.04 3.68 4.00 4rubA1 PRO 210 HD3 -0.02 0.18 0.26 -0.04 3.65 4.03 4rubA1 PHE 211 H 0.21 0.08 -0.13 -0.55 8.34 7.95 4rubA1 PHE 211 HA 0.01 0.08 0.40 -0.75 4.62 4.36 4rubA1 PHE 211 HB2 0.03 0.06 -0.10 -0.04 3.15 3.09 4rubA1 PHE 211 HB3 0.02 0.03 0.04 -0.04 3.06 3.11 4rubA1 PHE 211 HD2 0.03 0.17 -0.12 -0.04 7.28 7.31 4rubA1 PHE 211 HE2 0.03 0.10 0.01 -0.04 7.38 7.47 4rubA1 PHE 211 HZ 0.03 0.09 0.01 -0.04 7.32 7.41 4rubA1 MET 212 H -0.65 0.40 -0.53 -0.55 8.47 7.14 4rubA1 MET 212 HA -0.09 -0.02 0.68 -0.75 4.52 4.34 4rubA1 MET 212 HB2 0.05 0.06 0.06 -0.04 2.15 2.28 4rubA1 MET 212 HB3 -0.18 -0.04 -0.11 -0.04 2.03 1.66 4rubA1 MET 212 HG2 -0.12 0.02 -0.42 -0.04 2.63 2.07 4rubA1 MET 212 HG3 -0.02 -0.13 0.01 -0.04 2.56 2.38 4rubA1 MET 212 HE3 -0.12 0.02 -0.11 -0.04 2.10 1.85 4rubA1 ARG 213 H -0.12 0.12 0.19 -0.55 8.46 8.09 4rubA1 ARG 213 HA -0.13 0.08 0.92 -0.75 4.34 4.46 4rubA1 ARG 213 HB2 -0.20 -0.02 0.14 -0.04 1.90 1.78 4rubA1 ARG 213 HB3 -0.25 -0.00 0.10 -0.04 1.80 1.61 4rubA1 ARG 213 HG2 -0.15 0.14 -0.28 -0.04 1.67 1.34 4rubA1 ARG 213 HG3 -0.12 0.06 -0.01 -0.04 1.67 1.56 4rubA1 ARG 213 HD2 -0.09 0.07 -0.09 -0.04 3.22 3.07 4rubA1 ARG 213 HD3 -0.11 -0.01 -0.04 -0.04 3.22 3.01 4rubA1 TRP 214 H 0.10 0.17 0.26 -0.55 7.97 7.95 4rubA1 TRP 214 HA -0.13 0.13 0.48 -0.75 4.62 4.35 4rubA1 TRP 214 HB2 -0.29 0.16 0.10 -0.04 3.23 3.15 4rubA1 TRP 214 HB3 -0.15 0.06 0.16 -0.04 3.23 3.26 4rubA1 TRP 214 HD1 -0.15 -0.02 0.08 -0.04 7.22 7.09 4rubA1 TRP 214 HE1 -0.15 0.03 0.00 -0.04 10.20 10.04 4rubA1 TRP 214 HE3 -1.72 -0.03 -0.37 -0.04 7.59 5.42 4rubA1 TRP 214 HZ2 -0.20 0.03 -0.06 -0.04 7.44 7.16 4rubA1 TRP 214 HZ3 -0.24 0.07 -0.02 -0.04 7.13 6.90 4rubA1 TRP 214 HH2 -0.28 0.12 -0.02 -0.04 7.19 6.96 4rubA1 ARG 215 H -2.01 0.12 -0.07 -0.55 8.46 5.95 4rubA1 ARG 215 HA -0.88 0.15 0.36 -0.75 4.34 3.21 4rubA1 ARG 215 HB2 -2.06 -0.02 0.10 -0.04 1.90 -0.12 4rubA1 ARG 215 HB3 -0.81 0.02 -0.06 -0.04 1.80 0.91 4rubA1 ARG 215 HG2 -0.69 0.01 0.06 -0.04 1.67 1.01 4rubA1 ARG 215 HG3 -1.54 0.04 0.04 -0.04 1.67 0.17 4rubA1 ARG 215 HD2 -0.90 0.00 -0.00 -0.04 3.22 2.27 4rubA1 ARG 215 HD3 -0.67 -0.03 -0.01 -0.04 3.22 2.47 4rubA1 ASP 216 H -0.30 0.21 -0.26 -0.55 8.40 7.50 4rubA1 ASP 216 HA -0.13 0.12 0.59 -0.75 4.63 4.46 4rubA1 ASP 216 HB2 -0.06 0.01 0.21 -0.04 2.71 2.83 4rubA1 ASP 216 HB3 0.09 -0.05 0.08 -0.04 2.70 2.79 4rubA1 ARG 217 H 0.01 0.50 0.01 -0.55 8.46 8.42 4rubA1 ARG 217 HA 0.17 -0.03 0.34 -0.75 4.34 4.06 4rubA1 ARG 217 HB2 0.02 -0.04 0.00 -0.04 1.90 1.84 4rubA1 ARG 217 HB3 0.29 0.16 0.04 -0.04 1.80 2.26 4rubA1 ARG 217 HG2 0.10 -0.04 -0.15 -0.04 1.67 1.54 4rubA1 ARG 217 HG3 -0.26 -0.04 -0.05 -0.04 1.67 1.28 4rubA1 ARG 217 HD2 0.18 0.02 -0.10 -0.04 3.22 3.28 4rubA1 ARG 217 HD3 -0.44 -0.03 -0.07 -0.04 3.22 2.64 4rubA1 PHE 218 H 0.38 0.60 -0.04 -0.55 8.34 8.73 4rubA1 PHE 218 HA 0.12 0.03 0.31 -0.75 4.62 4.33 4rubA1 PHE 218 HB2 0.36 0.04 0.04 -0.04 3.15 3.55 4rubA1 PHE 218 HB3 0.12 0.06 -0.10 -0.04 3.06 3.10 4rubA1 PHE 218 HD2 0.34 -0.05 -0.06 -0.04 7.28 7.47 4rubA1 PHE 218 HE2 0.18 0.10 -0.08 -0.04 7.38 7.54 4rubA1 PHE 218 HZ 0.02 0.09 -0.28 -0.04 7.32 7.11 4rubA1 LEU 219 H 0.18 0.31 -0.35 -0.55 8.37 7.95 4rubA1 LEU 219 HA 0.03 0.09 0.49 -0.75 4.35 4.21 4rubA1 LEU 219 HB2 0.11 0.08 0.15 -0.04 1.64 1.95 4rubA1 LEU 219 HB3 -0.20 0.05 0.18 -0.04 1.64 1.63 4rubA1 LEU 219 HG -0.05 0.01 0.07 -0.04 1.64 1.63 4rubA1 LEU 219 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 4rubA1 LEU 219 HD23 -0.48 -0.02 -0.13 -0.04 0.89 0.21 4rubA1 PHE 220 H 0.12 0.43 -0.06 -0.55 8.34 8.27 4rubA1 PHE 220 HA 0.04 0.10 0.60 -0.75 4.62 4.61 4rubA1 PHE 220 HB2 0.05 0.06 0.06 -0.04 3.15 3.29 4rubA1 PHE 220 HB3 0.04 -0.06 -0.01 -0.04 3.06 2.99 4rubA1 PHE 220 HD2 0.03 0.03 -0.05 -0.04 7.28 7.25 4rubA1 PHE 220 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 4rubA1 PHE 220 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 4rubA1 CYS 221 H 0.15 0.69 -0.00 -0.55 8.50 8.79 4rubA1 CYS 221 HA -0.02 -0.02 0.45 -0.75 4.58 4.24 4rubA1 CYS 221 HB2 -0.03 0.11 0.04 -0.04 2.97 3.05 4rubA1 CYS 221 HB3 -0.28 -0.01 -0.07 -0.04 2.97 2.57 4rubA1 ALA 222 H 0.02 0.43 -0.42 -0.55 8.40 7.89 4rubA1 ALA 222 HA -0.24 -0.00 0.35 -0.75 4.34 3.70 4rubA1 ALA 222 HB3 -0.00 0.05 0.11 -0.04 1.41 1.53 4rubA1 GLU 223 H 0.07 0.35 -0.13 -0.55 8.60 8.34 4rubA1 GLU 223 HA 0.14 0.07 0.40 -0.75 4.29 4.15 4rubA1 GLU 223 HB2 0.11 0.04 0.18 -0.04 2.09 2.38 4rubA1 GLU 223 HB3 0.14 0.03 0.15 -0.04 1.99 2.27 4rubA1 GLU 223 HG2 0.05 -0.01 -0.08 -0.04 2.34 2.26 4rubA1 GLU 223 HG3 0.07 0.01 0.05 -0.04 2.34 2.43 4rubA1 ALA 224 H 0.06 0.45 -0.15 -0.55 8.40 8.22 4rubA1 ALA 224 HA 0.01 -0.01 0.39 -0.75 4.34 3.97 4rubA1 ALA 224 HB3 0.09 -0.04 0.12 -0.04 1.41 1.53 4rubA1 LEU 225 H -0.07 0.80 0.01 -0.55 8.37 8.57 4rubA1 LEU 225 HA 0.03 -0.02 0.35 -0.75 4.35 3.96 4rubA1 LEU 225 HB2 -0.03 -0.02 -0.08 -0.04 1.64 1.48 4rubA1 LEU 225 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.49 4rubA1 LEU 225 HG -0.43 0.12 0.10 -0.04 1.64 1.38 4rubA1 LEU 225 HD13 -0.48 0.04 -0.24 -0.04 0.93 0.21 4rubA1 LEU 225 HD23 -0.07 -0.05 -0.10 -0.04 0.89 0.63 4rubA1 TYR 226 H -0.14 0.61 -0.27 -0.55 8.29 7.94 4rubA1 TYR 226 HA 0.03 0.05 0.49 -0.75 4.56 4.37 4rubA1 TYR 226 HB2 0.01 0.15 0.16 -0.04 3.06 3.33 4rubA1 TYR 226 HB3 0.01 -0.07 0.04 -0.04 2.98 2.92 4rubA1 TYR 226 HD2 0.01 -0.04 -0.05 -0.04 7.15 7.03 4rubA1 TYR 226 HE2 -0.00 0.04 -0.01 -0.04 6.85 6.84 4rubA1 LYS 227 H 0.08 0.35 -0.24 -0.55 8.42 8.05 4rubA1 LYS 227 HA 0.04 0.03 0.47 -0.75 4.32 4.09 4rubA1 LYS 227 HB2 -0.09 0.11 0.15 -0.04 1.87 1.99 4rubA1 LYS 227 HB3 -0.21 0.01 0.14 -0.04 1.79 1.68 4rubA1 LYS 227 HG2 -0.12 -0.00 -0.00 -0.04 1.46 1.29 4rubA1 LYS 227 HG3 -0.14 -0.02 0.02 -0.04 1.46 1.28 4rubA1 LYS 227 HD2 -0.65 -0.04 -0.02 -0.04 1.69 0.93 4rubA1 LYS 227 HD3 -1.62 0.00 -0.06 -0.04 1.68 -0.03 4rubA1 LYS 227 HE2 -0.26 -0.04 -0.03 -0.04 2.99 2.62 4rubA1 LYS 227 HE3 -0.42 -0.02 -0.03 -0.04 2.99 2.47 4rubA1 ALA 228 H 0.19 0.48 -0.00 -0.55 8.40 8.52 4rubA1 ALA 228 HA 0.24 -0.00 0.45 -0.75 4.34 4.27 4rubA1 ALA 228 HB3 0.15 0.01 0.01 -0.04 1.41 1.54 4rubA1 GLN 229 H 0.10 0.65 -0.13 -0.55 8.47 8.55 4rubA1 GLN 229 HA 0.05 0.18 0.33 -0.75 4.36 4.16 4rubA1 GLN 229 HB2 0.08 -0.03 0.16 -0.04 2.15 2.33 4rubA1 GLN 229 HB3 0.13 0.04 0.09 -0.04 2.02 2.24 4rubA1 GLN 229 HG2 0.06 -0.06 -0.31 -0.04 2.40 2.05 4rubA1 GLN 229 HG3 0.04 0.21 -0.12 -0.04 2.39 2.48 4rubA1 GLN 229 HE21 0.11 0.01 -0.03 -0.04 6.97 7.02 4rubA1 GLN 229 HE22 0.08 -0.01 -0.12 -0.04 7.69 7.60 4rubA1 ALA 230 H 0.09 0.41 -0.24 -0.55 8.40 8.12 4rubA1 ALA 230 HA 0.05 0.02 0.38 -0.75 4.34 4.04 4rubA1 ALA 230 HB3 0.05 0.02 0.07 -0.04 1.41 1.50 4rubA1 GLU 231 H 0.08 0.36 -0.20 -0.55 8.60 8.30 4rubA1 GLU 231 HA 0.05 -0.02 0.47 -0.75 4.29 4.03 4rubA1 GLU 231 HB2 0.13 0.09 0.18 -0.04 2.09 2.45 4rubA1 GLU 231 HB3 0.10 0.05 0.20 -0.04 1.99 2.30 4rubA1 GLU 231 HG2 0.06 0.05 -0.09 -0.04 2.34 2.32 4rubA1 GLU 231 HG3 0.08 -0.07 0.04 -0.04 2.34 2.35 4rubA1 THR 232 H 0.05 0.58 0.03 -0.55 8.28 8.39 4rubA1 THR 232 HA 0.02 0.06 0.59 -0.75 4.39 4.30 4rubA1 THR 232 HB 0.00 -0.04 0.03 -0.04 4.32 4.28 4rubA1 THR 232 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 4rubA1 GLY 233 H 0.03 0.63 -0.03 -0.55 8.43 8.51 4rubA1 GLY 233 HA2 0.02 -0.01 0.28 -0.51 4.01 3.78 4rubA1 GLY 233 HA3 0.02 0.07 0.66 -0.51 4.01 4.26 4rubA1 GLU 234 H 0.01 0.15 -0.08 -0.55 8.60 8.14 4rubA1 GLU 234 HA -0.00 0.17 0.89 -0.75 4.29 4.60 4rubA1 GLU 234 HB2 -0.02 -0.02 -0.07 -0.04 2.09 1.94 4rubA1 GLU 234 HB3 -0.04 0.06 0.00 -0.04 1.99 1.98 4rubA1 GLU 234 HG2 -0.01 0.05 -0.15 -0.04 2.34 2.20 4rubA1 GLU 234 HG3 -0.00 0.02 -0.36 -0.04 2.34 1.96 4rubA1 ILE 235 H -0.02 0.17 0.13 -0.55 8.25 7.99 4rubA1 ILE 235 HA 0.02 -0.05 0.38 -0.75 4.18 3.77 4rubA1 ILE 235 HB -0.03 0.12 0.21 -0.04 1.89 2.15 4rubA1 ILE 235 HG12 0.03 -0.05 0.04 -0.04 1.49 1.47 4rubA1 ILE 235 HG13 0.01 -0.04 0.07 -0.04 1.21 1.21 4rubA1 ILE 235 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 4rubA1 ILE 235 HD13 0.01 0.03 -0.00 -0.04 0.88 0.87 4rubA1 LYS 236 H 0.02 0.06 0.28 -0.55 8.42 8.23 4rubA1 LYS 236 HA -0.08 0.30 0.84 -0.75 4.32 4.62 4rubA1 LYS 236 HB2 0.02 -0.06 0.05 -0.04 1.87 1.84 4rubA1 LYS 236 HB3 0.01 -0.12 0.07 -0.04 1.79 1.71 4rubA1 LYS 236 HG2 0.02 0.17 -0.04 -0.04 1.46 1.57 4rubA1 LYS 236 HG3 0.02 -0.18 -0.19 -0.04 1.46 1.07 4rubA1 LYS 236 HD2 -0.06 0.03 0.04 -0.04 1.69 1.66 4rubA1 LYS 236 HD3 -0.05 0.16 -0.45 -0.04 1.68 1.30 4rubA1 LYS 236 HE2 -0.01 -0.06 -0.15 -0.04 2.99 2.74 4rubA1 LYS 236 HE3 -0.02 0.04 -0.09 -0.04 2.99 2.88 4rubA1 GLY 237 H 0.09 0.46 0.32 -0.55 8.43 8.75 4rubA1 GLY 237 HA2 0.11 0.08 0.64 -0.51 4.01 4.33 4rubA1 GLY 237 HA3 0.37 0.04 0.23 -0.51 4.01 4.14 4rubA1 HIS 238 H 0.11 0.27 0.10 -0.55 8.41 8.34 4rubA1 HIS 238 HA -0.01 0.12 0.96 -0.75 4.63 4.95 4rubA1 HIS 238 HB2 0.00 0.03 -0.11 -0.04 3.26 3.14 4rubA1 HIS 238 HB3 -0.02 0.01 -0.01 -0.04 3.20 3.14 4rubA1 HIS 238 HD2 -0.01 -0.02 -0.43 -0.04 6.97 6.47 4rubA1 HIS 238 HE1 0.27 -0.01 -0.32 -0.04 7.75 7.64 4rubA1 TYR 239 H -0.49 0.50 0.24 -0.55 8.29 7.98 4rubA1 TYR 239 HA -0.22 0.19 0.24 -0.75 4.56 4.02 4rubA1 TYR 239 HB2 -0.27 -0.22 0.07 -0.04 3.06 2.61 4rubA1 TYR 239 HB3 -0.21 0.04 -0.28 -0.04 2.98 2.49 4rubA1 TYR 239 HD2 -0.47 -0.02 -0.19 -0.04 7.15 6.43 4rubA1 TYR 239 HE2 -1.32 0.01 -0.23 -0.04 6.85 5.26 4rubA1 LEU 240 H -0.07 0.41 0.22 -0.55 8.37 8.38 4rubA1 LEU 240 HA -0.03 0.00 0.67 -0.75 4.35 4.24 4rubA1 LEU 240 HB2 -0.41 0.06 0.21 -0.04 1.64 1.46 4rubA1 LEU 240 HB3 -1.29 -0.02 -0.02 -0.04 1.64 0.27 4rubA1 LEU 240 HG -0.08 0.24 0.00 -0.04 1.64 1.76 4rubA1 LEU 240 HD13 -0.52 0.00 0.02 -0.04 0.93 0.38 4rubA1 LEU 240 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.69 4rubA1 ASN 241 H 0.11 0.14 0.11 -0.55 8.53 8.35 4rubA1 ASN 241 HA 0.07 0.04 0.57 -0.75 4.76 4.68 4rubA1 ASN 241 HB2 0.08 -0.06 0.05 -0.04 2.88 2.92 4rubA1 ASN 241 HB3 0.12 0.21 0.22 -0.04 2.79 3.29 4rubA1 ASN 241 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.89 4rubA1 ASN 241 HD22 0.01 0.17 -0.16 -0.04 7.74 7.72 4rubA1 ALA 242 H 0.07 0.49 0.41 -0.55 8.40 8.82 4rubA1 ALA 242 HA 0.02 0.11 0.67 -0.75 4.34 4.39 4rubA1 ALA 242 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 4rubA1 THR 243 H 0.08 0.01 -0.10 -0.55 8.28 7.72 4rubA1 THR 243 HA 0.17 -0.02 0.39 -0.75 4.39 4.18 4rubA1 THR 243 HB -0.02 0.09 0.01 -0.04 4.32 4.36 4rubA1 THR 243 HG23 -0.10 0.03 0.01 -0.04 1.22 1.12 4rubA1 ALA 244 H 0.01 0.24 0.26 -0.55 8.40 8.36 4rubA1 ALA 244 HA -0.07 0.11 0.61 -0.75 4.34 4.23 4rubA1 ALA 244 HB3 -0.14 0.02 -0.05 -0.04 1.41 1.20 4rubA1 GLY 245 H -0.06 0.10 0.17 -0.55 8.43 8.10 4rubA1 GLY 245 HA2 -0.03 0.21 0.63 -0.51 4.01 4.31 4rubA1 GLY 245 HA3 -0.03 0.03 0.35 -0.51 4.01 3.85 4rubA1 THR 246 H -0.06 0.08 0.09 -0.55 8.28 7.84 4rubA1 THR 246 HA -0.03 0.25 0.62 -0.75 4.39 4.47 4rubA1 THR 246 HB -0.03 0.04 0.15 -0.04 4.32 4.43 4rubA1 THR 246 HG23 -0.03 0.04 -0.19 -0.04 1.22 1.00 4rubA1 CYS 247 H -0.04 0.26 0.15 -0.55 8.50 8.32 4rubA1 CYS 247 HA -0.07 0.14 0.44 -0.75 4.58 4.33 4rubA1 CYS 247 HB2 -0.05 -0.00 0.06 -0.04 2.97 2.94 4rubA1 CYS 247 HB3 -0.07 0.09 -0.00 -0.04 2.97 2.95 4rubA1 GLU 248 H -0.05 0.09 -0.08 -0.55 8.60 8.01 4rubA1 GLU 248 HA -0.07 0.15 0.37 -0.75 4.29 3.98 4rubA1 GLU 248 HB2 -0.05 -0.06 0.06 -0.04 2.09 2.00 4rubA1 GLU 248 HB3 -0.05 0.09 0.03 -0.04 1.99 2.02 4rubA1 GLU 248 HG2 -0.03 0.08 0.02 -0.04 2.34 2.37 4rubA1 GLU 248 HG3 -0.04 0.07 0.02 -0.04 2.34 2.36 4rubA1 GLU 249 H -0.08 0.02 -0.42 -0.55 8.60 7.58 4rubA1 GLU 249 HA -0.12 0.10 0.25 -0.75 4.29 3.76 4rubA1 GLU 249 HB2 -0.10 -0.17 0.17 -0.04 2.09 1.95 4rubA1 GLU 249 HB3 -0.20 0.08 -0.08 -0.04 1.99 1.75 4rubA1 GLU 249 HG2 -0.05 0.01 0.02 -0.04 2.34 2.27 4rubA1 GLU 249 HG3 -0.07 -0.02 0.05 -0.04 2.34 2.26 4rubA1 MET 250 H -0.13 0.37 -0.06 -0.55 8.47 8.10 4rubA1 MET 250 HA -0.20 0.18 0.37 -0.75 4.52 4.12 4rubA1 MET 250 HB2 -0.10 -0.05 0.13 -0.04 2.15 2.08 4rubA1 MET 250 HB3 -0.14 0.11 0.16 -0.04 2.03 2.12 4rubA1 MET 250 HG2 -0.21 -0.02 -0.26 -0.04 2.63 2.11 4rubA1 MET 250 HG3 -0.14 0.13 -0.04 -0.04 2.56 2.47 4rubA1 MET 250 HE3 -0.17 0.01 -0.01 -0.04 2.10 1.89 4rubA1 ILE 251 H -0.17 0.70 -0.10 -0.55 8.25 8.13 4rubA1 ILE 251 HA -0.36 0.03 0.51 -0.75 4.18 3.61 4rubA1 ILE 251 HB -0.15 0.02 0.06 -0.04 1.89 1.77 4rubA1 ILE 251 HG12 -0.18 -0.03 -0.02 -0.04 1.49 1.22 4rubA1 ILE 251 HG13 -0.12 -0.03 -0.05 -0.04 1.21 0.96 4rubA1 ILE 251 HG23 -0.34 0.00 -0.11 -0.04 0.93 0.45 4rubA1 ILE 251 HD13 -0.28 0.02 -0.06 -0.04 0.88 0.51 4rubA1 LYS 252 H -0.19 0.40 -0.36 -0.55 8.42 7.71 4rubA1 LYS 252 HA -0.10 0.01 0.42 -0.75 4.32 3.90 4rubA1 LYS 252 HB2 -0.10 0.09 0.16 -0.04 1.87 1.98 4rubA1 LYS 252 HB3 -0.20 0.14 0.22 -0.04 1.79 1.91 4rubA1 LYS 252 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.39 4rubA1 LYS 252 HG3 0.00 -0.01 0.03 -0.04 1.46 1.45 4rubA1 LYS 252 HD2 -0.03 0.00 0.00 -0.04 1.69 1.62 4rubA1 LYS 252 HD3 0.16 -0.05 -0.06 -0.04 1.68 1.69 4rubA1 LYS 252 HE2 0.08 0.01 -0.02 -0.04 2.99 3.02 4rubA1 LYS 252 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 4rubA1 ARG 253 H -0.42 0.42 -0.13 -0.55 8.46 7.78 4rubA1 ARG 253 HA -0.84 -0.00 0.55 -0.75 4.34 3.29 4rubA1 ARG 253 HB2 -0.41 0.13 0.17 -0.04 1.90 1.75 4rubA1 ARG 253 HB3 -0.44 0.00 0.01 -0.04 1.80 1.33 4rubA1 ARG 253 HG2 -3.81 -0.11 -0.03 -0.04 1.67 -2.32 4rubA1 ARG 253 HG3 -1.26 0.07 -0.00 -0.04 1.67 0.43 4rubA1 ARG 253 HD2 -0.59 0.12 -0.10 -0.04 3.22 2.62 4rubA1 ARG 253 HD3 -0.99 0.04 -0.03 -0.04 3.22 2.20 4rubA1 ALA 254 H -0.18 0.46 -0.06 -0.55 8.40 8.07 4rubA1 ALA 254 HA 0.06 -0.02 0.33 -0.75 4.34 3.96 4rubA1 ALA 254 HB3 -0.19 0.02 0.09 -0.04 1.41 1.29 4rubA1 VAL 255 H -0.15 0.71 -0.17 -0.55 8.24 8.09 4rubA1 VAL 255 HA 0.22 0.04 0.39 -0.75 4.13 4.03 4rubA1 VAL 255 HB 0.02 0.06 0.09 -0.04 2.12 2.25 4rubA1 VAL 255 HG13 0.12 -0.02 -0.05 -0.04 0.97 0.99 4rubA1 VAL 255 HG23 -0.14 0.12 0.02 -0.04 0.95 0.91 4rubA1 PHE 256 H 0.32 0.39 -0.32 -0.55 8.34 8.18 4rubA1 PHE 256 HA 0.18 0.05 0.59 -0.75 4.62 4.68 4rubA1 PHE 256 HB2 0.38 0.02 0.13 -0.04 3.15 3.64 4rubA1 PHE 256 HB3 0.54 0.05 0.07 -0.04 3.06 3.68 4rubA1 PHE 256 HD2 0.26 -0.01 0.01 -0.04 7.28 7.50 4rubA1 PHE 256 HE2 0.01 0.03 -0.00 -0.04 7.38 7.37 4rubA1 PHE 256 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.26 4rubA1 ALA 257 H 0.37 0.48 -0.06 -0.55 8.40 8.64 4rubA1 ALA 257 HA 0.01 -0.05 0.44 -0.75 4.34 3.98 4rubA1 ALA 257 HB3 0.02 0.02 0.07 -0.04 1.41 1.47 4rubA1 ARG 258 H 0.18 0.49 -0.25 -0.55 8.46 8.33 4rubA1 ARG 258 HA 0.08 0.12 0.19 -0.75 4.34 3.98 4rubA1 ARG 258 HB2 0.22 -0.01 0.05 -0.04 1.90 2.12 4rubA1 ARG 258 HB3 0.16 0.06 0.06 -0.04 1.80 2.04 4rubA1 ARG 258 HG2 0.06 0.10 0.05 -0.04 1.67 1.83 4rubA1 ARG 258 HG3 0.06 -0.02 -0.00 -0.04 1.67 1.67 4rubA1 ARG 258 HD2 0.09 -0.06 -0.11 -0.04 3.22 3.10 4rubA1 ARG 258 HD3 0.05 0.01 -0.08 -0.04 3.22 3.16 4rubA1 GLU 259 H 0.15 0.39 -0.15 -0.55 8.60 8.45 4rubA1 GLU 259 HA 0.09 0.00 0.43 -0.75 4.29 4.06 4rubA1 GLU 259 HB2 0.23 -0.01 0.17 -0.04 2.09 2.43 4rubA1 GLU 259 HB3 0.18 0.07 0.17 -0.04 1.99 2.36 4rubA1 GLU 259 HG2 0.10 0.03 -0.15 -0.04 2.34 2.27 4rubA1 GLU 259 HG3 0.12 -0.02 0.06 -0.04 2.34 2.46 4rubA1 LEU 260 H -0.12 0.57 -0.13 -0.55 8.37 8.15 4rubA1 LEU 260 HA -0.02 0.02 0.55 -0.75 4.35 4.14 4rubA1 LEU 260 HB2 -0.14 0.09 0.17 -0.04 1.64 1.71 4rubA1 LEU 260 HB3 -0.04 -0.09 0.13 -0.04 1.64 1.60 4rubA1 LEU 260 HG -0.94 0.08 0.01 -0.04 1.64 0.75 4rubA1 LEU 260 HD13 -0.43 -0.04 -0.11 -0.04 0.93 0.30 4rubA1 LEU 260 HD23 -0.16 -0.02 0.01 -0.04 0.89 0.68 4rubA1 GLY 261 H 0.03 0.40 -0.36 -0.55 8.43 7.96 4rubA1 GLY 261 HA2 0.06 0.09 0.32 -0.51 4.01 3.97 4rubA1 GLY 261 HA3 0.09 0.02 0.46 -0.51 4.01 4.06 4rubA1 VAL 262 H 0.05 0.03 -0.35 -0.55 8.24 7.42 4rubA1 VAL 262 HA 0.02 0.08 0.40 -0.75 4.13 3.88 4rubA1 VAL 262 HB -0.07 -0.06 0.12 -0.04 2.12 2.07 4rubA1 VAL 262 HG13 -0.12 -0.01 -0.02 -0.04 0.97 0.78 4rubA1 VAL 262 HG23 -0.05 0.03 -0.06 -0.04 0.95 0.83 4rubA1 PRO 263 HA 0.01 0.29 0.79 -0.51 4.44 5.02 4rubA1 PRO 263 HB2 0.06 -0.06 -0.01 -0.04 2.28 2.23 4rubA1 PRO 263 HB3 0.04 0.12 0.08 -0.04 2.02 2.22 4rubA1 PRO 263 HG2 0.12 -0.11 0.08 -0.04 2.03 2.07 4rubA1 PRO 263 HG3 0.08 0.22 0.15 -0.04 2.03 2.44 4rubA1 PRO 263 HD2 0.02 -0.11 0.28 -0.04 3.68 3.83 4rubA1 PRO 263 HD3 0.02 0.17 0.28 -0.04 3.65 4.08 4rubA1 ILE 264 H 0.00 0.16 0.04 -0.55 8.25 7.91 4rubA1 ILE 264 HA -0.07 0.20 0.74 -0.75 4.18 4.29 4rubA1 ILE 264 HB -0.05 0.14 -0.45 -0.04 1.89 1.49 4rubA1 ILE 264 HG12 -0.32 -0.02 -0.19 -0.04 1.49 0.92 4rubA1 ILE 264 HG13 -0.29 0.18 -0.11 -0.04 1.21 0.95 4rubA1 ILE 264 HG23 0.02 -0.03 -0.24 -0.04 0.93 0.65 4rubA1 ILE 264 HD13 -0.68 -0.03 -0.22 -0.04 0.88 -0.09 4rubA1 VAL 265 H -0.10 0.61 0.30 -0.55 8.24 8.49 4rubA1 VAL 265 HA -0.08 0.04 0.91 -0.75 4.13 4.24 4rubA1 VAL 265 HB -0.02 -0.11 0.27 -0.04 2.12 2.22 4rubA1 VAL 265 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.85 4rubA1 VAL 265 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.81 4rubA1 MET 266 H -0.00 0.37 0.33 -0.55 8.47 8.62 4rubA1 MET 266 HA -0.04 0.26 0.86 -0.75 4.52 4.85 4rubA1 MET 266 HB2 -0.00 0.03 -0.47 -0.04 2.15 1.67 4rubA1 MET 266 HB3 0.04 -0.03 -0.46 -0.04 2.03 1.54 4rubA1 MET 266 HG2 0.09 -0.09 -0.42 -0.04 2.63 2.17 4rubA1 MET 266 HG3 0.23 0.10 -0.14 -0.04 2.56 2.71 4rubA1 MET 266 HE3 0.05 -0.04 -0.28 -0.04 2.10 1.80 4rubA1 HIS 267 H 0.06 0.50 0.31 -0.55 8.41 8.74 4rubA1 HIS 267 HA -0.02 -0.01 0.72 -0.75 4.63 4.57 4rubA1 HIS 267 HB2 -0.04 0.10 -0.38 -0.04 3.26 2.91 4rubA1 HIS 267 HB3 -0.04 0.04 -0.10 -0.04 3.20 3.06 4rubA1 HIS 267 HD2 -0.04 -0.04 -0.10 -0.04 6.97 6.74 4rubA1 HIS 267 HE1 -0.04 0.03 -0.23 -0.04 7.75 7.47 4rubA1 ASP 268 H -0.34 0.21 0.14 -0.55 8.40 7.86 4rubA1 ASP 268 HA -0.05 0.29 0.88 -0.75 4.63 4.99 4rubA1 ASP 268 HB2 -0.21 -0.02 0.24 -0.04 2.71 2.68 4rubA1 ASP 268 HB3 -0.10 -0.08 0.12 -0.04 2.70 2.61 4rubA1 TYR 269 H 0.13 0.34 0.18 -0.55 8.29 8.39 4rubA1 TYR 269 HA -0.32 0.09 0.28 -0.75 4.56 3.85 4rubA1 TYR 269 HB2 -0.14 0.04 -0.04 -0.04 3.06 2.88 4rubA1 TYR 269 HB3 -0.08 0.07 0.02 -0.04 2.98 2.96 4rubA1 TYR 269 HD2 -0.15 0.00 -0.11 -0.04 7.15 6.85 4rubA1 TYR 269 HE2 0.12 -0.01 -0.11 -0.04 6.85 6.81 4rubA1 LEU 270 H -0.41 0.09 -0.18 -0.55 8.37 7.32 4rubA1 LEU 270 HA -0.63 0.14 0.58 -0.75 4.35 3.68 4rubA1 LEU 270 HB2 -0.34 0.31 0.05 -0.04 1.64 1.61 4rubA1 LEU 270 HB3 -0.31 0.03 -0.06 -0.04 1.64 1.26 4rubA1 LEU 270 HG -1.62 -0.10 -0.10 -0.04 1.64 -0.22 4rubA1 LEU 270 HD13 -0.19 0.04 -0.07 -0.04 0.93 0.68 4rubA1 LEU 270 HD23 -0.58 0.02 -0.08 -0.04 0.89 0.21 4rubA1 THR 271 H -0.20 0.01 -0.14 -0.55 8.28 7.40 4rubA1 THR 271 HA -0.12 0.16 0.45 -0.75 4.39 4.13 4rubA1 THR 271 HB -0.08 0.06 0.01 -0.04 4.32 4.27 4rubA1 THR 271 HG23 -0.09 0.02 -0.17 -0.04 1.22 0.93 4rubA1 GLY 272 H -0.24 0.25 -0.26 -0.55 8.43 7.64 4rubA1 GLY 272 HA2 -0.05 0.05 0.35 -0.51 4.01 3.85 4rubA1 GLY 272 HA3 -0.14 0.01 0.25 -0.51 4.01 3.63 4rubA1 GLY 273 H -0.18 0.40 -0.20 -0.55 8.43 7.90 4rubA1 GLY 273 HA2 -0.25 0.13 0.29 -0.51 4.01 3.67 4rubA1 GLY 273 HA3 -0.07 0.12 0.74 -0.51 4.01 4.29 4rubA1 PHE 274 H -0.13 0.22 0.13 -0.55 8.34 8.01 4rubA1 PHE 274 HA 0.03 0.10 0.46 -0.75 4.62 4.45 4rubA1 PHE 274 HB2 -0.06 -0.02 0.10 -0.04 3.15 3.13 4rubA1 PHE 274 HB3 -0.06 0.02 0.06 -0.04 3.06 3.04 4rubA1 PHE 274 HD2 -0.06 0.02 -0.02 -0.04 7.28 7.18 4rubA1 PHE 274 HE2 0.04 0.03 -0.12 -0.04 7.38 7.29 4rubA1 PHE 274 HZ -0.10 0.01 -0.07 -0.04 7.32 7.11 4rubA1 THR 275 H 0.10 0.10 -0.16 -0.55 8.28 7.78 4rubA1 THR 275 HA 0.04 0.10 0.28 -0.75 4.39 4.06 4rubA1 THR 275 HB 0.02 -0.01 0.07 -0.04 4.32 4.36 4rubA1 THR 275 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 4rubA1 ALA 276 H 0.02 0.12 -0.26 -0.55 8.40 7.73 4rubA1 ALA 276 HA -0.05 0.00 0.45 -0.75 4.34 3.99 4rubA1 ALA 276 HB3 0.02 0.01 -0.07 -0.04 1.41 1.33 4rubA1 ASN 277 H 0.08 0.70 -0.20 -0.55 8.53 8.57 4rubA1 ASN 277 HA -0.12 -0.06 0.31 -0.75 4.76 4.14 4rubA1 ASN 277 HB2 0.19 0.03 0.04 -0.04 2.88 3.11 4rubA1 ASN 277 HB3 0.13 0.06 0.09 -0.04 2.79 3.04 4rubA1 ASN 277 HD21 -0.04 0.43 -0.09 -0.04 7.03 7.29 4rubA1 ASN 277 HD22 0.06 -0.01 -0.26 -0.04 7.74 7.48 4rubA1 THR 278 H 0.01 0.71 -0.00 -0.55 8.28 8.46 4rubA1 THR 278 HA -0.13 0.20 0.48 -0.75 4.39 4.19 4rubA1 THR 278 HB -0.10 -0.03 0.13 -0.04 4.32 4.29 4rubA1 THR 278 HG23 -0.27 0.04 0.06 -0.04 1.22 1.01 4rubA1 SER 279 H -0.12 0.32 -0.33 -0.55 8.46 7.79 4rubA1 SER 279 HA -0.15 0.04 0.39 -0.75 4.49 4.02 4rubA1 SER 279 HB2 -0.09 0.11 0.18 -0.04 3.95 4.10 4rubA1 SER 279 HB3 -0.07 -0.06 0.05 -0.04 3.93 3.81 4rubA1 LEU 280 H -0.16 0.48 -0.12 -0.55 8.37 8.02 4rubA1 LEU 280 HA -0.05 -0.03 0.28 -0.75 4.35 3.80 4rubA1 LEU 280 HB2 -0.35 -0.03 0.04 -0.04 1.64 1.26 4rubA1 LEU 280 HB3 -0.26 0.12 0.05 -0.04 1.64 1.51 4rubA1 LEU 280 HG -0.07 0.01 -0.20 -0.04 1.64 1.34 4rubA1 LEU 280 HD13 -0.12 -0.01 -0.04 -0.04 0.93 0.72 4rubA1 LEU 280 HD23 -0.28 -0.02 -0.15 -0.04 0.89 0.39 4rubA1 ALA 281 H -0.10 0.62 -0.16 -0.55 8.40 8.22 4rubA1 ALA 281 HA -0.03 -0.08 0.42 -0.75 4.34 3.90 4rubA1 ALA 281 HB3 -0.06 0.10 0.06 -0.04 1.41 1.47 4rubA1 HIS 282 H -0.10 0.46 -0.19 -0.55 8.41 8.04 4rubA1 HIS 282 HA -0.04 0.10 0.46 -0.75 4.63 4.39 4rubA1 HIS 282 HB2 0.00 0.03 0.18 -0.04 3.26 3.43 4rubA1 HIS 282 HB3 -0.01 -0.06 0.01 -0.04 3.20 3.09 4rubA1 HIS 282 HD2 -0.04 0.02 -0.08 -0.04 6.97 6.82 4rubA1 HIS 282 HE1 -0.06 -0.04 0.02 -0.04 7.75 7.63 4rubA1 TYR 283 H 0.18 0.46 -0.08 -0.55 8.29 8.30 4rubA1 TYR 283 HA 0.01 0.00 0.35 -0.75 4.56 4.17 4rubA1 TYR 283 HB2 -0.02 -0.03 0.07 -0.04 3.06 3.05 4rubA1 TYR 283 HB3 -0.04 0.02 0.12 -0.04 2.98 3.04 4rubA1 TYR 283 HD2 -0.01 0.02 -0.19 -0.04 7.15 6.93 4rubA1 TYR 283 HE2 0.02 0.01 -0.16 -0.04 6.85 6.68 4rubA1 CYS 284 H 0.11 0.84 -0.14 -0.55 8.50 8.76 4rubA1 CYS 284 HA -0.01 -0.05 0.37 -0.75 4.58 4.13 4rubA1 CYS 284 HB2 -0.00 0.06 0.12 -0.04 2.97 3.10 4rubA1 CYS 284 HB3 0.04 0.27 -0.05 -0.04 2.97 3.18 4rubA1 ARG 285 H -0.04 0.67 -0.23 -0.55 8.46 8.31 4rubA1 ARG 285 HA -0.19 0.01 0.38 -0.75 4.34 3.78 4rubA1 ARG 285 HB2 -0.11 0.01 0.16 -0.04 1.90 1.93 4rubA1 ARG 285 HB3 -0.07 0.07 0.22 -0.04 1.80 1.99 4rubA1 ARG 285 HG2 -0.10 -0.06 -0.04 -0.04 1.67 1.43 4rubA1 ARG 285 HG3 -0.09 -0.05 -0.31 -0.04 1.67 1.18 4rubA1 ARG 285 HD2 -0.18 -0.02 0.14 -0.04 3.22 3.12 4rubA1 ARG 285 HD3 -0.24 -0.05 0.21 -0.04 3.22 3.09 4rubA1 ASP 286 H -0.11 0.55 -0.03 -0.55 8.40 8.26 4rubA1 ASP 286 HA -0.08 0.08 0.50 -0.75 4.63 4.38 4rubA1 ASP 286 HB2 -0.14 0.02 0.07 -0.04 2.71 2.61 4rubA1 ASP 286 HB3 -0.11 -0.07 0.05 -0.04 2.70 2.54 4rubA1 ASN 287 H -0.21 0.36 -0.50 -0.55 8.53 7.64 4rubA1 ASN 287 HA -0.11 0.12 0.74 -0.75 4.76 4.76 4rubA1 ASN 287 HB2 -0.54 0.10 -0.00 -0.04 2.88 2.39 4rubA1 ASN 287 HB3 -0.17 -0.05 0.08 -0.04 2.79 2.61 4rubA1 ASN 287 HD21 -0.49 -0.10 -0.10 -0.04 7.03 6.30 4rubA1 ASN 287 HD22 -1.50 0.29 -0.00 -0.04 7.74 6.49 4rubA1 GLY 288 H -0.01 0.32 -0.15 -0.55 8.43 8.04 4rubA1 GLY 288 HA2 0.20 0.09 0.29 -0.51 4.01 4.08 4rubA1 GLY 288 HA3 0.03 -0.04 0.30 -0.51 4.01 3.79 4rubA1 LEU 289 H 0.06 0.26 -0.01 -0.55 8.37 8.13 4rubA1 LEU 289 HA -0.00 0.26 0.61 -0.75 4.35 4.46 4rubA1 LEU 289 HB2 0.05 -0.11 -0.04 -0.04 1.64 1.51 4rubA1 LEU 289 HB3 0.03 -0.09 -0.16 -0.04 1.64 1.38 4rubA1 LEU 289 HG 0.03 0.23 -0.28 -0.04 1.64 1.58 4rubA1 LEU 289 HD13 0.16 -0.05 -0.14 -0.04 0.93 0.85 4rubA1 LEU 289 HD23 0.03 0.01 -0.24 -0.04 0.89 0.65 4rubA1 LEU 290 H -0.05 0.49 0.30 -0.55 8.37 8.56 4rubA1 LEU 290 HA 0.13 0.03 0.49 -0.75 4.35 4.24 4rubA1 LEU 290 HB2 -0.13 -0.00 0.10 -0.04 1.64 1.57 4rubA1 LEU 290 HB3 -0.14 -0.10 -0.04 -0.04 1.64 1.32 4rubA1 LEU 290 HG -0.15 0.18 -0.01 -0.04 1.64 1.62 4rubA1 LEU 290 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.82 4rubA1 LEU 290 HD23 -0.16 -0.00 -0.11 -0.04 0.89 0.57 4rubA1 LEU 291 H -0.08 0.09 0.13 -0.55 8.37 7.97 4rubA1 LEU 291 HA -0.14 0.16 0.66 -0.75 4.35 4.28 4rubA1 LEU 291 HB2 -0.05 0.14 -0.24 -0.04 1.64 1.45 4rubA1 LEU 291 HB3 -0.07 -0.04 0.05 -0.04 1.64 1.54 4rubA1 LEU 291 HG -0.09 -0.09 -0.29 -0.04 1.64 1.12 4rubA1 LEU 291 HD13 -0.03 -0.01 -0.27 -0.04 0.93 0.58 4rubA1 LEU 291 HD23 -0.06 0.04 -0.26 -0.04 0.89 0.57 4rubA1 HIS 292 H -0.20 0.45 0.23 -0.55 8.41 8.34 4rubA1 HIS 292 HA -0.41 0.08 0.83 -0.75 4.63 4.38 4rubA1 HIS 292 HB2 -1.26 0.07 -0.04 -0.04 3.26 1.99 4rubA1 HIS 292 HB3 -0.68 -0.01 0.16 -0.04 3.20 2.63 4rubA1 HIS 292 HD2 0.02 -0.14 -0.40 -0.04 6.97 6.40 4rubA1 HIS 292 HE1 0.30 -0.02 -0.24 -0.04 7.75 7.75 4rubA1 ILE 293 H -0.36 0.68 0.19 -0.55 8.25 8.22 4rubA1 ILE 293 HA -0.11 0.18 0.90 -0.75 4.18 4.40 4rubA1 ILE 293 HB -0.27 0.07 0.22 -0.04 1.89 1.87 4rubA1 ILE 293 HG12 -0.18 -0.01 0.01 -0.04 1.49 1.27 4rubA1 ILE 293 HG13 -0.25 0.13 -0.02 -0.04 1.21 1.03 4rubA1 ILE 293 HG23 -0.28 -0.03 -0.07 -0.04 0.93 0.51 4rubA1 ILE 293 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.65 4rubA1 HIS 294 H 0.00 0.54 0.44 -0.55 8.41 8.85 4rubA1 HIS 294 HA -0.53 0.08 0.70 -0.75 4.63 4.13 4rubA1 HIS 294 HB2 -0.09 0.12 -0.11 -0.04 3.26 3.14 4rubA1 HIS 294 HB3 -0.10 -0.02 0.08 -0.04 3.20 3.11 4rubA1 HIS 294 HD2 -0.12 0.11 -0.04 -0.04 6.97 6.86 4rubA1 HIS 294 HE1 -0.05 0.01 -0.02 -0.04 7.75 7.64 4rubA1 ARG 295 H -0.53 0.20 0.11 -0.55 8.46 7.70 4rubA1 ARG 295 HA 0.03 0.14 0.72 -0.75 4.34 4.46 4rubA1 ARG 295 HB2 0.08 0.07 0.12 -0.04 1.90 2.12 4rubA1 ARG 295 HB3 0.05 0.08 0.04 -0.04 1.80 1.92 4rubA1 ARG 295 HG2 -0.41 -0.09 -0.09 -0.04 1.67 1.04 4rubA1 ARG 295 HG3 -1.17 -0.03 -0.00 -0.04 1.67 0.43 4rubA1 ARG 295 HD2 -0.21 0.13 0.05 -0.04 3.22 3.14 4rubA1 ARG 295 HD3 -0.38 -0.10 -0.03 -0.04 3.22 2.66 4rubA1 ALA 296 H 0.24 0.06 -0.39 -0.55 8.40 7.77 4rubA1 ALA 296 HA 0.10 0.01 0.32 -0.75 4.34 4.02 4rubA1 ALA 296 HB3 0.09 0.02 0.03 -0.04 1.41 1.51 4rubA1 MET 297 H 0.01 0.12 0.13 -0.55 8.47 8.19 4rubA1 MET 297 HA -0.05 0.04 0.35 -0.75 4.52 4.11 4rubA1 MET 297 HB2 -0.06 -0.03 -0.18 -0.04 2.15 1.84 4rubA1 MET 297 HB3 -0.10 0.23 0.08 -0.04 2.03 2.19 4rubA1 MET 297 HG2 -0.08 0.05 -0.13 -0.04 2.63 2.44 4rubA1 MET 297 HG3 -0.06 -0.08 0.15 -0.04 2.56 2.53 4rubA1 MET 297 HE3 -0.09 0.01 -0.17 -0.04 2.10 1.81 4rubA1 HIS 298 H 0.10 0.59 -0.36 -0.55 8.41 8.19 4rubA1 HIS 298 HA -0.06 0.08 0.34 -0.75 4.63 4.23 4rubA1 HIS 298 HB2 0.04 -0.00 0.06 -0.04 3.26 3.32 4rubA1 HIS 298 HB3 -0.07 0.40 0.19 -0.04 3.20 3.68 4rubA1 HIS 298 HD2 -0.14 -0.09 -0.11 -0.04 6.97 6.59 4rubA1 HIS 298 HE1 -0.35 0.09 -0.09 -0.04 7.75 7.35 4rubA1 ALA 299 H -0.71 0.06 -0.16 -0.55 8.40 7.05 4rubA1 ALA 299 HA -0.44 0.08 0.42 -0.75 4.34 3.65 4rubA1 ALA 299 HB3 -0.37 0.02 0.05 -0.04 1.41 1.07 4rubA1 VAL 300 H -0.12 0.45 -0.46 -0.55 8.24 7.56 4rubA1 VAL 300 HA -0.06 0.06 0.54 -0.75 4.13 3.91 4rubA1 VAL 300 HB -0.05 0.16 0.12 -0.04 2.12 2.31 4rubA1 VAL 300 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.87 4rubA1 VAL 300 HG23 -0.05 -0.05 0.05 -0.04 0.95 0.86 4rubA1 ILE 301 H -0.05 0.33 -0.03 -0.55 8.25 7.96 4rubA1 ILE 301 HA -0.02 0.19 0.92 -0.75 4.18 4.52 4rubA1 ILE 301 HB 0.01 0.07 0.11 -0.04 1.89 2.05 4rubA1 ILE 301 HG12 -0.04 0.04 -0.05 -0.04 1.49 1.40 4rubA1 ILE 301 HG13 -0.03 -0.05 -0.02 -0.04 1.21 1.07 4rubA1 ILE 301 HG23 -0.04 -0.01 -0.02 -0.04 0.93 0.82 4rubA1 ILE 301 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 4rubA1 ASP 302 H -0.05 0.29 0.18 -0.55 8.40 8.28 4rubA1 ASP 302 HA 0.03 0.47 1.04 -0.75 4.63 5.42 4rubA1 ASP 302 HB2 -0.00 -0.22 0.27 -0.04 2.71 2.72 4rubA1 ASP 302 HB3 0.08 0.01 -0.03 -0.04 2.70 2.72 4rubA1 ARG 303 H -0.03 0.19 -0.21 -0.55 8.46 7.87 4rubA1 ARG 303 HA -0.00 0.09 0.52 -0.75 4.34 4.19 4rubA1 ARG 303 HB2 -0.07 0.06 0.17 -0.04 1.90 2.02 4rubA1 ARG 303 HB3 -0.02 -0.02 0.15 -0.04 1.80 1.87 4rubA1 ARG 303 HG2 -0.00 0.03 -0.09 -0.04 1.67 1.57 4rubA1 ARG 303 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.64 4rubA1 ARG 303 HD2 -0.07 -0.07 0.04 -0.04 3.22 3.07 4rubA1 ARG 303 HD3 -0.04 0.02 0.02 -0.04 3.22 3.19 4rubA1 GLN 304 H 0.04 0.10 0.06 -0.55 8.47 8.12 4rubA1 GLN 304 HA 0.05 -0.06 0.52 -0.75 4.36 4.13 4rubA1 GLN 304 HB2 0.09 0.21 0.19 -0.04 2.15 2.60 4rubA1 GLN 304 HB3 0.07 -0.08 0.12 -0.04 2.02 2.10 4rubA1 GLN 304 HG2 0.03 0.02 0.12 -0.04 2.40 2.53 4rubA1 GLN 304 HG3 0.04 0.02 0.07 -0.04 2.39 2.49 4rubA1 GLN 304 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 4rubA1 GLN 304 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 4rubA1 LYS 305 H 0.06 0.12 0.20 -0.55 8.42 8.25 4rubA1 LYS 305 HA 0.10 0.15 0.46 -0.75 4.32 4.27 4rubA1 LYS 305 HB2 0.07 0.12 0.13 -0.04 1.87 2.15 4rubA1 LYS 305 HB3 0.06 -0.06 0.12 -0.04 1.79 1.86 4rubA1 LYS 305 HG2 0.05 0.01 -0.08 -0.04 1.46 1.40 4rubA1 LYS 305 HG3 0.06 -0.01 0.06 -0.04 1.46 1.54 4rubA1 LYS 305 HD2 0.04 0.05 0.01 -0.04 1.69 1.75 4rubA1 LYS 305 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.59 4rubA1 LYS 305 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 4rubA1 LYS 305 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 4rubA1 ASN 306 H 0.09 -0.05 -0.34 -0.55 8.53 7.68 4rubA1 ASN 306 HA 0.07 0.25 0.85 -0.75 4.76 5.18 4rubA1 ASN 306 HB2 0.07 0.03 -0.04 -0.04 2.88 2.89 4rubA1 ASN 306 HB3 0.05 -0.02 -0.08 -0.04 2.79 2.69 4rubA1 ASN 306 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.97 4rubA1 ASN 306 HD22 0.05 0.04 -0.14 -0.04 7.74 7.65 4rubA1 HIS 307 H 0.17 0.20 -0.18 -0.55 8.41 8.05 4rubA1 HIS 307 HA 0.13 0.38 0.65 -0.75 4.63 5.04 4rubA1 HIS 307 HB2 0.08 -0.07 -0.04 -0.04 3.26 3.19 4rubA1 HIS 307 HB3 0.09 -0.05 0.02 -0.04 3.20 3.21 4rubA1 HIS 307 HD2 0.10 -0.05 -0.04 -0.04 6.97 6.93 4rubA1 HIS 307 HE1 0.20 0.18 0.12 -0.04 7.75 8.21 4rubA1 GLY 308 H 0.01 0.45 0.45 -0.55 8.43 8.79 4rubA1 GLY 308 HA2 -0.11 -0.04 0.39 -0.51 4.01 3.74 4rubA1 GLY 308 HA3 0.04 0.43 1.07 -0.51 4.01 5.04 4rubA1 ILE 309 H -0.01 0.51 0.24 -0.55 8.25 8.45 4rubA1 ILE 309 HA 0.04 0.14 1.06 -0.75 4.18 4.67 4rubA1 ILE 309 HB -0.04 -0.06 -0.02 -0.04 1.89 1.72 4rubA1 ILE 309 HG12 -0.20 0.02 -0.07 -0.04 1.49 1.21 4rubA1 ILE 309 HG13 -0.29 -0.03 -0.37 -0.04 1.21 0.48 4rubA1 ILE 309 HG23 -0.06 0.02 -0.10 -0.04 0.93 0.75 4rubA1 ILE 309 HD13 -0.30 -0.00 -0.09 -0.04 0.88 0.44 4rubA1 HIS 310 H 0.10 0.38 0.19 -0.55 8.41 8.54 4rubA1 HIS 310 HA 0.08 0.29 0.67 -0.75 4.63 4.91 4rubA1 HIS 310 HB2 0.02 0.15 0.14 -0.04 3.26 3.53 4rubA1 HIS 310 HB3 0.01 0.02 0.16 -0.04 3.20 3.35 4rubA1 HIS 310 HD2 0.11 0.17 0.05 -0.04 6.97 7.25 4rubA1 HIS 310 HE1 0.42 0.04 0.04 -0.04 7.75 8.20 4rubA1 PHE 311 H -0.40 0.30 0.18 -0.55 8.34 7.87 4rubA1 PHE 311 HA -0.13 0.01 0.27 -0.75 4.62 4.01 4rubA1 PHE 311 HB2 -0.22 0.04 0.09 -0.04 3.15 3.03 4rubA1 PHE 311 HB3 -0.60 0.06 0.05 -0.04 3.06 2.53 4rubA1 PHE 311 HD2 -1.00 0.02 -0.07 -0.04 7.28 6.19 4rubA1 PHE 311 HE2 -0.27 0.02 -0.05 -0.04 7.38 7.04 4rubA1 PHE 311 HZ -0.18 0.12 -0.02 -0.04 7.32 7.21 4rubA1 ARG 312 H 0.17 0.17 -0.22 -0.55 8.46 8.02 4rubA1 ARG 312 HA -0.13 0.06 0.38 -0.75 4.34 3.89 4rubA1 ARG 312 HB2 0.28 0.04 0.11 -0.04 1.90 2.28 4rubA1 ARG 312 HB3 0.53 0.00 0.11 -0.04 1.80 2.40 4rubA1 ARG 312 HG2 0.23 0.00 -0.01 -0.04 1.67 1.85 4rubA1 ARG 312 HG3 0.13 -0.06 -0.20 -0.04 1.67 1.50 4rubA1 ARG 312 HD2 0.11 -0.11 0.06 -0.04 3.22 3.25 4rubA1 ARG 312 HD3 0.22 -0.04 -0.03 -0.04 3.22 3.33 4rubA1 VAL 313 H 0.06 0.53 -0.37 -0.55 8.24 7.91 4rubA1 VAL 313 HA 0.02 0.10 0.51 -0.75 4.13 4.01 4rubA1 VAL 313 HB 0.02 0.13 -0.01 -0.04 2.12 2.21 4rubA1 VAL 313 HG13 0.05 -0.01 -0.26 -0.04 0.97 0.71 4rubA1 VAL 313 HG23 -0.01 0.00 -0.26 -0.04 0.95 0.65 4rubA1 LEU 314 H -0.06 0.24 -0.10 -0.55 8.37 7.89 4rubA1 LEU 314 HA 0.23 -0.02 0.41 -0.75 4.35 4.22 4rubA1 LEU 314 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.68 4rubA1 LEU 314 HB3 0.04 -0.03 0.00 -0.04 1.64 1.61 4rubA1 LEU 314 HG 0.18 -0.05 -0.04 -0.04 1.64 1.69 4rubA1 LEU 314 HD13 0.30 0.01 -0.12 -0.04 0.93 1.09 4rubA1 LEU 314 HD23 0.18 -0.00 -0.13 -0.04 0.89 0.90 4rubA1 ALA 315 H -0.80 1.29 -0.05 -0.55 8.40 8.29 4rubA1 ALA 315 HA -0.47 -0.07 0.24 -0.75 4.34 3.28 4rubA1 ALA 315 HB3 -0.62 0.03 -0.02 -0.04 1.41 0.76 4rubA1 LYS 316 H -0.07 0.41 -0.29 -0.55 8.42 7.93 4rubA1 LYS 316 HA 0.18 0.13 0.44 -0.75 4.32 4.32 4rubA1 LYS 316 HB2 0.06 0.08 0.20 -0.04 1.87 2.17 4rubA1 LYS 316 HB3 0.14 -0.04 -0.11 -0.04 1.79 1.73 4rubA1 LYS 316 HG2 0.49 0.05 0.02 -0.04 1.46 1.98 4rubA1 LYS 316 HG3 0.20 0.04 0.04 -0.04 1.46 1.71 4rubA1 LYS 316 HD2 0.03 -0.11 0.03 -0.04 1.69 1.60 4rubA1 LYS 316 HD3 -0.06 -0.00 0.03 -0.04 1.68 1.60 4rubA1 LYS 316 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 4rubA1 LYS 316 HE3 0.09 -0.07 -0.00 -0.04 2.99 2.97 4rubA1 ALA 317 H -0.00 0.57 -0.13 -0.55 8.40 8.30 4rubA1 ALA 317 HA -0.19 0.00 0.32 -0.75 4.34 3.72 4rubA1 ALA 317 HB3 -0.18 0.03 0.08 -0.04 1.41 1.31 4rubA1 LEU 318 H -0.09 0.45 -0.32 -0.55 8.37 7.86 4rubA1 LEU 318 HA -0.14 -0.03 0.45 -0.75 4.35 3.88 4rubA1 LEU 318 HB2 -0.71 -0.08 -0.04 -0.04 1.64 0.77 4rubA1 LEU 318 HB3 -0.33 0.19 -0.03 -0.04 1.64 1.43 4rubA1 LEU 318 HG -0.31 -0.04 -0.33 -0.04 1.64 0.91 4rubA1 LEU 318 HD13 -1.05 -0.04 -0.10 -0.04 0.93 -0.30 4rubA1 LEU 318 HD23 -0.30 0.01 -0.28 -0.04 0.89 0.28 4rubA1 ARG 319 H -0.21 0.48 -0.13 -0.55 8.46 8.05 4rubA1 ARG 319 HA -0.28 -0.01 0.27 -0.75 4.34 3.57 4rubA1 ARG 319 HB2 -0.38 -0.04 0.11 -0.04 1.90 1.55 4rubA1 ARG 319 HB3 -0.40 0.05 0.18 -0.04 1.80 1.59 4rubA1 ARG 319 HG2 -1.43 0.04 0.04 -0.04 1.67 0.29 4rubA1 ARG 319 HG3 -1.10 -0.03 -0.12 -0.04 1.67 0.37 4rubA1 ARG 319 HD2 -0.75 -0.02 0.01 -0.04 3.22 2.42 4rubA1 ARG 319 HD3 -0.49 -0.12 0.12 -0.04 3.22 2.69 4rubA1 MET 320 H -0.20 0.03 -1.18 -0.55 8.47 6.58 4rubA1 MET 320 HA -0.22 0.16 0.52 -0.75 4.52 4.22 4rubA1 MET 320 HB2 -0.32 0.05 0.07 -0.04 2.15 1.91 4rubA1 MET 320 HB3 -0.94 -0.10 -0.08 -0.04 2.03 0.87 4rubA1 MET 320 HG2 -0.31 0.06 -0.09 -0.04 2.63 2.24 4rubA1 MET 320 HG3 0.05 0.12 -0.14 -0.04 2.56 2.55 4rubA1 MET 320 HE3 -0.13 0.05 -0.24 -0.04 2.10 1.74 4rubA1 SER 321 H -0.11 0.40 0.11 -0.55 8.46 8.31 4rubA1 SER 321 HA 0.08 -0.05 0.48 -0.75 4.49 4.25 4rubA1 SER 321 HB2 0.06 -0.11 0.17 -0.04 3.95 4.02 4rubA1 SER 321 HB3 0.04 -0.00 0.18 -0.04 3.93 4.11 4rubA1 GLY 322 H -0.11 0.72 -0.13 -0.55 8.43 8.36 4rubA1 GLY 322 HA2 -0.08 0.05 -0.27 -0.51 4.01 3.20 4rubA1 GLY 322 HA3 -0.05 0.18 0.57 -0.51 4.01 4.20 4rubA1 GLY 323 H -0.12 0.38 0.02 -0.55 8.43 8.16 4rubA1 GLY 323 HA2 -0.12 0.01 0.41 -0.51 4.01 3.80 4rubA1 GLY 323 HA3 -0.17 0.03 0.19 -0.51 4.01 3.56 4rubA1 ASP 324 H -0.12 0.59 0.37 -0.55 8.40 8.70 4rubA1 ASP 324 HA -0.02 0.11 0.84 -0.75 4.63 4.81 4rubA1 ASP 324 HB2 -0.11 0.04 0.17 -0.04 2.71 2.77 4rubA1 ASP 324 HB3 0.04 0.05 0.08 -0.04 2.70 2.83 4rubA1 HIS 325 H -0.11 0.24 0.38 -0.55 8.41 8.38 4rubA1 HIS 325 HA -0.08 0.39 0.93 -0.75 4.63 5.11 4rubA1 HIS 325 HB2 -0.16 -0.24 0.06 -0.04 3.26 2.88 4rubA1 HIS 325 HB3 -0.04 0.08 -0.03 -0.04 3.20 3.17 4rubA1 HIS 325 HD2 -0.05 0.11 -0.48 -0.04 6.97 6.52 4rubA1 HIS 325 HE1 -0.53 0.02 -0.21 -0.04 7.75 6.98 4rubA1 ILE 326 H -0.03 0.66 0.13 -0.55 8.25 8.46 4rubA1 ILE 326 HA -0.15 0.11 0.72 -0.75 4.18 4.11 4rubA1 ILE 326 HB -0.16 0.04 -0.16 -0.04 1.89 1.57 4rubA1 ILE 326 HG12 0.16 0.29 -0.06 -0.04 1.49 1.84 4rubA1 ILE 326 HG13 -0.05 -0.18 0.03 -0.04 1.21 0.96 4rubA1 ILE 326 HG23 -0.00 0.03 -0.30 -0.04 0.93 0.62 4rubA1 ILE 326 HD13 -0.12 -0.01 -0.11 -0.04 0.88 0.60 4rubA1 HIS 327 H 0.03 0.09 0.13 -0.55 8.41 8.11 4rubA1 HIS 327 HA -0.12 0.19 0.70 -0.75 4.63 4.64 4rubA1 HIS 327 HB2 -0.25 -0.14 0.21 -0.04 3.26 3.05 4rubA1 HIS 327 HB3 -0.23 -0.02 0.09 -0.04 3.20 3.00 4rubA1 HIS 327 HD2 -0.27 0.12 -0.14 -0.04 6.97 6.63 4rubA1 HIS 327 HE1 0.12 -0.06 -0.12 -0.04 7.75 7.65 4rubA1 SER 328 H -0.09 0.55 0.36 -0.55 8.46 8.74 4rubA1 SER 328 HA 0.24 0.16 0.84 -0.75 4.49 4.97 4rubA1 SER 328 HB2 0.38 0.01 0.03 -0.04 3.95 4.33 4rubA1 SER 328 HB3 0.13 0.01 -0.02 -0.04 3.93 4.01 4rubA1 GLY 329 H -0.09 0.04 0.16 -0.55 8.43 7.99 4rubA1 GLY 329 HA2 -0.05 0.02 0.31 -0.51 4.01 3.78 4rubA1 GLY 329 HA3 0.07 0.21 0.69 -0.51 4.01 4.47 4rubA1 THR 330 H 0.01 0.11 0.10 -0.55 8.28 7.94 4rubA1 THR 330 HA 0.14 0.39 1.27 -0.75 4.39 5.43 4rubA1 THR 330 HB -0.06 0.00 -0.10 -0.04 4.32 4.12 4rubA1 THR 330 HG23 -0.17 0.00 -0.31 -0.04 1.22 0.70 4rubA1 VAL 331 H 0.05 -0.01 0.01 -0.55 8.24 7.74 4rubA1 VAL 331 HA 0.04 0.34 0.38 -0.75 4.13 4.14 4rubA1 VAL 331 HB 0.03 0.19 -0.29 -0.04 2.12 2.01 4rubA1 VAL 331 HG13 0.02 0.00 0.02 -0.04 0.97 0.97 4rubA1 VAL 331 HG23 -0.00 -0.02 -0.22 -0.04 0.95 0.67 4rubA1 VAL 332 H 0.04 0.63 0.04 -0.55 8.24 8.40 4rubA1 VAL 332 HA 0.11 0.08 0.42 -0.75 4.13 4.00 4rubA1 VAL 332 HB 0.06 0.29 0.19 -0.04 2.12 2.61 4rubA1 VAL 332 HG13 0.08 -0.03 -0.06 -0.04 0.97 0.93 4rubA1 VAL 332 HG23 0.15 -0.02 0.08 -0.04 0.95 1.11 4rubA1 GLY 333 H -0.06 0.09 -0.48 -0.55 8.43 7.44 4rubA1 GLY 333 HA2 -0.18 0.28 0.98 -0.51 4.01 4.58 4rubA1 GLY 333 HA3 -0.33 0.03 0.22 -0.51 4.01 3.42 4rubA1 LYS 334 H -0.69 0.28 0.13 -0.55 8.42 7.58 4rubA1 LYS 334 HA -0.70 0.12 0.28 -0.75 4.32 3.26 4rubA1 LYS 334 HB2 -0.42 0.04 0.07 -0.04 1.87 1.52 4rubA1 LYS 334 HB3 -0.67 -0.07 0.00 -0.04 1.79 1.02 4rubA1 LYS 334 HG2 -0.20 -0.03 -0.21 -0.04 1.46 0.99 4rubA1 LYS 334 HG3 -0.14 0.03 -0.16 -0.04 1.46 1.15 4rubA1 LYS 334 HD2 -0.06 0.07 -0.03 -0.04 1.69 1.63 4rubA1 LYS 334 HD3 -0.15 -0.11 -0.05 -0.04 1.68 1.32 4rubA1 LYS 334 HE2 -0.08 -0.08 -0.04 -0.04 2.99 2.74 4rubA1 LYS 334 HE3 -0.05 0.06 -0.05 -0.04 2.99 2.90 4rubA1 LEU 335 H -0.18 0.09 -0.22 -0.55 8.37 7.51 4rubA1 LEU 335 HA -0.09 0.14 0.81 -0.75 4.35 4.45 4rubA1 LEU 335 HB2 -0.08 0.00 0.03 -0.04 1.64 1.56 4rubA1 LEU 335 HB3 -0.06 -0.00 0.10 -0.04 1.64 1.63 4rubA1 LEU 335 HG -0.11 -0.10 -0.34 -0.04 1.64 1.05 4rubA1 LEU 335 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.81 4rubA1 LEU 335 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.75 4rubA1 GLU 336 H -0.05 0.05 0.15 -0.55 8.60 8.21 4rubA1 GLU 336 HA 0.01 0.13 0.35 -0.75 4.29 4.03 4rubA1 GLU 336 HB2 -0.03 0.03 0.15 -0.04 2.09 2.20 4rubA1 GLU 336 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.95 4rubA1 GLU 336 HG2 0.03 0.04 -0.09 -0.04 2.34 2.29 4rubA1 GLU 336 HG3 0.03 -0.12 0.13 -0.04 2.34 2.34 4rubA1 GLY 337 H 0.04 0.17 0.15 -0.55 8.43 8.25 4rubA1 GLY 337 HA2 0.09 0.03 0.41 -0.51 4.01 4.03 4rubA1 GLY 337 HA3 0.07 0.01 0.56 -0.51 4.01 4.14 4rubA1 GLU 338 H 0.10 0.20 0.18 -0.55 8.60 8.54 4rubA1 GLU 338 HA 0.04 0.27 1.17 -0.75 4.29 5.01 4rubA1 GLU 338 HB2 0.06 0.07 0.08 -0.04 2.09 2.26 4rubA1 GLU 338 HB3 0.05 -0.04 0.13 -0.04 1.99 2.09 4rubA1 GLU 338 HG2 0.04 0.09 0.07 -0.04 2.34 2.51 4rubA1 GLU 338 HG3 0.03 -0.05 0.10 -0.04 2.34 2.38 4rubA1 ARG 339 H 0.01 0.26 0.21 -0.55 8.46 8.37 4rubA1 ARG 339 HA -0.07 0.09 0.37 -0.75 4.34 3.97 4rubA1 ARG 339 HB2 -0.02 0.05 0.16 -0.04 1.90 2.05 4rubA1 ARG 339 HB3 -0.02 -0.02 0.12 -0.04 1.80 1.84 4rubA1 ARG 339 HG2 -0.08 0.01 -0.20 -0.04 1.67 1.37 4rubA1 ARG 339 HG3 -0.09 0.03 0.03 -0.04 1.67 1.60 4rubA1 ARG 339 HD2 -0.03 0.01 0.00 -0.04 3.22 3.16 4rubA1 ARG 339 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.10 4rubA1 ASP 340 H -0.01 0.09 -0.16 -0.55 8.40 7.77 4rubA1 ASP 340 HA -0.05 0.16 0.53 -0.75 4.63 4.52 4rubA1 ASP 340 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.73 4rubA1 ASP 340 HB3 -0.01 0.07 -0.05 -0.04 2.70 2.67 4rubA1 ILE 341 H 0.00 0.04 -0.08 -0.55 8.25 7.67 4rubA1 ILE 341 HA 0.05 0.29 0.48 -0.75 4.18 4.25 4rubA1 ILE 341 HB 0.11 -0.01 0.19 -0.04 1.89 2.13 4rubA1 ILE 341 HG12 0.07 -0.12 0.06 -0.04 1.49 1.46 4rubA1 ILE 341 HG13 0.15 0.06 0.06 -0.04 1.21 1.43 4rubA1 ILE 341 HG23 0.46 0.02 -0.05 -0.04 0.93 1.31 4rubA1 ILE 341 HD13 0.07 0.04 -0.10 -0.04 0.88 0.85 4rubA1 THR 342 H -0.12 0.53 -0.12 -0.55 8.28 8.02 4rubA1 THR 342 HA -1.37 0.02 0.33 -0.75 4.39 2.61 4rubA1 THR 342 HB -0.15 0.08 -0.04 -0.04 4.32 4.17 4rubA1 THR 342 HG23 -0.02 0.03 -0.27 -0.04 1.22 0.92 4rubA1 LEU 343 H -0.17 0.54 -0.15 -0.55 8.37 8.05 4rubA1 LEU 343 HA -0.12 0.06 0.39 -0.75 4.35 3.92 4rubA1 LEU 343 HB2 -0.08 0.04 0.20 -0.04 1.64 1.76 4rubA1 LEU 343 HB3 -0.06 -0.02 0.05 -0.04 1.64 1.57 4rubA1 LEU 343 HG -0.15 0.22 0.16 -0.04 1.64 1.83 4rubA1 LEU 343 HD13 -0.08 -0.04 0.01 -0.04 0.93 0.78 4rubA1 LEU 343 HD23 -0.18 0.00 0.04 -0.04 0.89 0.72 4rubA1 GLY 344 H -0.14 0.25 -0.72 -0.55 8.43 7.28 4rubA1 GLY 344 HA2 0.02 -0.03 0.41 -0.51 4.01 3.90 4rubA1 GLY 344 HA3 0.02 0.25 0.39 -0.51 4.01 4.15 4rubA1 PHE 345 H -0.28 0.53 0.15 -0.55 8.34 8.19 4rubA1 PHE 345 HA 0.12 0.05 0.62 -0.75 4.62 4.66 4rubA1 PHE 345 HB2 0.10 -0.01 0.08 -0.04 3.15 3.28 4rubA1 PHE 345 HB3 0.17 -0.05 0.12 -0.04 3.06 3.26 4rubA1 PHE 345 HD2 0.27 0.00 -0.14 -0.04 7.28 7.37 4rubA1 PHE 345 HE2 0.23 0.07 0.00 -0.04 7.38 7.64 4rubA1 PHE 345 HZ 0.11 -0.02 0.01 -0.04 7.32 7.38 4rubA1 VAL 346 H -0.12 0.67 -0.13 -0.55 8.24 8.11 4rubA1 VAL 346 HA 0.24 -0.01 0.36 -0.75 4.13 3.96 4rubA1 VAL 346 HB 0.04 0.12 0.08 -0.04 2.12 2.32 4rubA1 VAL 346 HG13 0.14 0.01 -0.09 -0.04 0.97 0.99 4rubA1 VAL 346 HG23 0.21 0.02 -0.03 -0.04 0.95 1.10 4rubA1 ASP 347 H 0.08 0.39 -0.37 -0.55 8.40 7.95 4rubA1 ASP 347 HA 0.10 -0.03 0.55 -0.75 4.63 4.50 4rubA1 ASP 347 HB2 0.09 0.10 0.15 -0.04 2.71 3.01 4rubA1 ASP 347 HB3 0.10 -0.09 0.10 -0.04 2.70 2.77 4rubA1 LEU 348 H 0.19 0.28 -0.11 -0.55 8.37 8.19 4rubA1 LEU 348 HA 0.36 0.00 0.36 -0.75 4.35 4.32 4rubA1 LEU 348 HB2 0.27 0.15 0.26 -0.04 1.64 2.28 4rubA1 LEU 348 HB3 0.29 -0.04 0.02 -0.04 1.64 1.87 4rubA1 LEU 348 HG 0.18 0.19 0.08 -0.04 1.64 2.05 4rubA1 LEU 348 HD13 0.21 -0.05 -0.01 -0.04 0.93 1.04 4rubA1 LEU 348 HD23 0.14 -0.01 -0.01 -0.04 0.89 0.97 4rubA1 LEU 349 H 0.16 0.39 -0.39 -0.55 8.37 7.98 4rubA1 LEU 349 HA -0.09 0.03 0.52 -0.75 4.35 4.05 4rubA1 LEU 349 HB2 0.13 0.06 0.16 -0.04 1.64 1.94 4rubA1 LEU 349 HB3 0.02 0.13 -0.04 -0.04 1.64 1.71 4rubA1 LEU 349 HG -0.02 -0.07 -0.14 -0.04 1.64 1.37 4rubA1 LEU 349 HD13 -0.08 -0.03 -0.11 -0.04 0.93 0.66 4rubA1 LEU 349 HD23 0.22 -0.02 -0.17 -0.04 0.89 0.88 4rubA1 ARG 350 H 0.06 0.41 0.09 -0.55 8.46 8.46 4rubA1 ARG 350 HA -0.05 0.06 1.14 -0.75 4.34 4.74 4rubA1 ARG 350 HB2 0.05 -0.04 0.09 -0.04 1.90 1.96 4rubA1 ARG 350 HB3 0.02 -0.12 0.03 -0.04 1.80 1.69 4rubA1 ARG 350 HG2 0.02 0.15 0.04 -0.04 1.67 1.85 4rubA1 ARG 350 HG3 0.06 0.14 0.15 -0.04 1.67 1.98 4rubA1 ARG 350 HD2 0.05 -0.10 0.02 -0.04 3.22 3.15 4rubA1 ARG 350 HD3 0.04 -0.05 0.05 -0.04 3.22 3.21 4rubA1 ASP 351 H 0.10 0.36 0.15 -0.55 8.40 8.46 4rubA1 ASP 351 HA 0.09 0.01 0.53 -0.75 4.63 4.51 4rubA1 ASP 351 HB2 0.17 0.12 -0.02 -0.04 2.71 2.94 4rubA1 ASP 351 HB3 0.16 -0.12 0.08 -0.04 2.70 2.79 4rubA1 ASP 352 H 0.15 0.06 0.17 -0.55 8.40 8.23 4rubA1 ASP 352 HA 0.26 0.33 0.62 -0.75 4.63 5.09 4rubA1 ASP 352 HB2 0.12 0.09 0.09 -0.04 2.71 2.97 4rubA1 ASP 352 HB3 0.16 -0.04 0.13 -0.04 2.70 2.91 4rubA1 PHE 353 H 0.31 0.22 0.08 -0.55 8.34 8.39 4rubA1 PHE 353 HA 0.06 0.23 0.92 -0.75 4.62 5.08 4rubA1 PHE 353 HB2 0.06 -0.04 -0.08 -0.04 3.15 3.04 4rubA1 PHE 353 HB3 0.06 -0.02 0.06 -0.04 3.06 3.12 4rubA1 PHE 353 HD2 0.03 -0.04 -0.16 -0.04 7.28 7.07 4rubA1 PHE 353 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.25 4rubA1 PHE 353 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 4rubA1 VAL 354 H -0.41 0.72 0.22 -0.55 8.24 8.23 4rubA1 VAL 354 HA 0.09 0.08 0.90 -0.75 4.13 4.46 4rubA1 VAL 354 HB 0.03 0.06 -0.01 -0.04 2.12 2.16 4rubA1 VAL 354 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 4rubA1 VAL 354 HG23 0.15 -0.01 -0.36 -0.04 0.95 0.70 4rubA1 GLU 355 H 0.09 0.17 0.12 -0.55 8.60 8.43 4rubA1 GLU 355 HA -0.02 -0.05 0.46 -0.75 4.29 3.93 4rubA1 GLU 355 HB2 0.18 -0.01 0.12 -0.04 2.09 2.34 4rubA1 GLU 355 HB3 0.08 0.04 0.04 -0.04 1.99 2.11 4rubA1 GLU 355 HG2 0.11 -0.01 0.00 -0.04 2.34 2.40 4rubA1 GLU 355 HG3 0.08 0.09 -0.03 -0.04 2.34 2.43 4rubA1 GLN 356 H -0.00 0.00 0.06 -0.55 8.47 7.98 4rubA1 GLN 356 HA 0.01 0.13 0.05 -0.75 4.36 3.80 4rubA1 GLN 356 HB2 0.03 -0.06 -0.28 -0.04 2.15 1.80 4rubA1 GLN 356 HB3 0.02 -0.07 0.05 -0.04 2.02 1.98 4rubA1 GLN 356 HG2 -0.01 -0.08 -0.34 -0.04 2.40 1.93 4rubA1 GLN 356 HG3 -0.04 0.12 -0.29 -0.04 2.39 2.14 4rubA1 GLN 356 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 4rubA1 GLN 356 HE22 -0.07 -0.06 -0.09 -0.04 7.69 7.43 4rubA1 ASP 357 H -0.02 0.54 0.00 -0.55 8.40 8.38 4rubA1 ASP 357 HA -0.02 0.08 0.63 -0.75 4.63 4.56 4rubA1 ASP 357 HB2 0.01 0.22 -0.08 -0.04 2.71 2.81 4rubA1 ASP 357 HB3 0.01 0.06 -0.01 -0.04 2.70 2.73 4rubA1 ARG 358 H -0.09 0.25 -0.02 -0.55 8.46 8.04 4rubA1 ARG 358 HA -0.22 0.00 0.07 -0.75 4.34 3.44 4rubA1 ARG 358 HB2 -0.15 0.00 0.03 -0.04 1.90 1.74 4rubA1 ARG 358 HB3 -0.20 0.05 -0.06 -0.04 1.80 1.55 4rubA1 ARG 358 HG2 -0.78 -0.00 -0.16 -0.04 1.67 0.69 4rubA1 ARG 358 HG3 -0.37 0.07 -0.20 -0.04 1.67 1.13 4rubA1 ARG 358 HD2 -0.36 0.06 -0.06 -0.04 3.22 2.82 4rubA1 ARG 358 HD3 -0.20 -0.01 -0.05 -0.04 3.22 2.92 4rubA1 SER 359 H -0.05 -0.01 -0.86 -0.55 8.46 7.00 4rubA1 SER 359 HA -0.03 0.07 0.35 -0.75 4.49 4.13 4rubA1 SER 359 HB2 -0.02 0.03 0.06 -0.04 3.95 3.98 4rubA1 SER 359 HB3 -0.03 -0.02 0.04 -0.04 3.93 3.89 4rubA1 ARG 360 H -0.02 0.22 -0.03 -0.55 8.46 8.08 4rubA1 ARG 360 HA 0.00 0.06 0.29 -0.75 4.34 3.94 4rubA1 ARG 360 HB2 0.01 0.04 0.12 -0.04 1.90 2.03 4rubA1 ARG 360 HB3 0.01 0.00 0.22 -0.04 1.80 2.00 4rubA1 ARG 360 HG2 -0.01 0.00 0.00 -0.04 1.67 1.62 4rubA1 ARG 360 HG3 -0.01 -0.11 -0.03 -0.04 1.67 1.48 4rubA1 ARG 360 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.19 4rubA1 ARG 360 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 4rubA1 GLY 361 H -0.03 0.38 -0.70 -0.55 8.43 7.52 4rubA1 GLY 361 HA2 0.06 0.07 0.21 -0.51 4.01 3.83 4rubA1 GLY 361 HA3 0.07 0.06 0.46 -0.51 4.01 4.09 4rubA1 ILE 362 H 0.02 0.26 -0.52 -0.55 8.25 7.46 4rubA1 ILE 362 HA 0.15 0.12 0.54 -0.75 4.18 4.24 4rubA1 ILE 362 HB 0.03 -0.26 0.07 -0.04 1.89 1.69 4rubA1 ILE 362 HG12 0.11 0.05 -0.18 -0.04 1.49 1.43 4rubA1 ILE 362 HG13 0.07 0.03 -0.27 -0.04 1.21 1.00 4rubA1 ILE 362 HG23 0.05 0.02 -0.18 -0.04 0.93 0.79 4rubA1 ILE 362 HD13 0.06 0.02 -0.01 -0.04 0.88 0.90 4rubA1 TYR 363 H 0.37 0.30 0.06 -0.55 8.29 8.47 4rubA1 TYR 363 HA -0.16 0.09 0.40 -0.75 4.56 4.14 4rubA1 TYR 363 HB2 -0.46 -0.02 -0.07 -0.04 3.06 2.47 4rubA1 TYR 363 HB3 -0.65 0.01 -0.02 -0.04 2.98 2.28 4rubA1 TYR 363 HD2 -0.22 0.05 -0.10 -0.04 7.15 6.83 4rubA1 TYR 363 HE2 -0.12 0.03 -0.07 -0.04 6.85 6.65 4rubA1 PHE 364 H 0.15 0.23 -0.20 -0.55 8.34 7.97 4rubA1 PHE 364 HA 0.05 0.13 0.68 -0.75 4.62 4.72 4rubA1 PHE 364 HB2 -0.03 0.01 -0.22 -0.04 3.15 2.87 4rubA1 PHE 364 HB3 -0.01 0.08 0.01 -0.04 3.06 3.10 4rubA1 PHE 364 HD2 0.06 -0.01 -0.25 -0.04 7.28 7.04 4rubA1 PHE 364 HE2 0.14 -0.01 -0.28 -0.04 7.38 7.19 4rubA1 PHE 364 HZ 0.12 -0.03 -0.44 -0.04 7.32 6.93 4rubA1 THR 365 H 0.10 0.11 0.12 -0.55 8.28 8.07 4rubA1 THR 365 HA -0.13 0.19 0.62 -0.75 4.39 4.31 4rubA1 THR 365 HB -0.07 0.00 0.11 -0.04 4.32 4.32 4rubA1 THR 365 HG23 -0.51 0.00 -0.22 -0.04 1.22 0.46 4rubA1 GLN 366 H -0.34 0.83 0.34 -0.55 8.47 8.75 4rubA1 GLN 366 HA -0.40 0.12 0.81 -0.75 4.36 4.13 4rubA1 GLN 366 HB2 -0.25 0.01 -0.06 -0.04 2.15 1.81 4rubA1 GLN 366 HB3 -0.32 -0.01 0.10 -0.04 2.02 1.75 4rubA1 GLN 366 HG2 -0.70 0.01 -0.02 -0.04 2.40 1.65 4rubA1 GLN 366 HG3 -1.63 0.08 -0.22 -0.04 2.39 0.59 4rubA1 GLN 366 HE21 -0.59 0.48 0.23 -0.04 6.97 7.05 4rubA1 GLN 366 HE22 -0.95 0.12 -0.09 -0.04 7.69 6.72 4rubA1 ASP 367 H -0.39 0.28 0.15 -0.55 8.40 7.88 4rubA1 ASP 367 HA -0.10 0.13 0.95 -0.75 4.63 4.86 4rubA1 ASP 367 HB2 -0.06 -0.03 0.03 -0.04 2.71 2.61 4rubA1 ASP 367 HB3 -0.06 0.03 0.20 -0.04 2.70 2.84 4rubA1 TRP 368 H 0.23 0.91 0.38 -0.55 7.97 8.94 4rubA1 TRP 368 HA -0.01 0.13 0.72 -0.75 4.62 4.71 4rubA1 TRP 368 HB2 0.03 0.15 0.21 -0.04 3.23 3.58 4rubA1 TRP 368 HB3 0.00 -0.01 0.17 -0.04 3.23 3.36 4rubA1 TRP 368 HD1 0.01 0.12 -0.19 -0.04 7.22 7.12 4rubA1 TRP 368 HE1 -0.01 0.03 0.02 -0.04 10.20 10.20 4rubA1 TRP 368 HE3 -0.07 -0.02 0.00 -0.04 7.59 7.46 4rubA1 TRP 368 HZ2 -0.05 -0.06 -0.01 -0.04 7.44 7.27 4rubA1 TRP 368 HZ3 -0.18 -0.05 -0.10 -0.04 7.13 6.76 4rubA1 TRP 368 HH2 -0.14 -0.06 -0.03 -0.04 7.19 6.91 4rubA1 VAL 369 H 0.17 -0.00 -0.21 -0.55 8.24 7.65 4rubA1 VAL 369 HA 0.12 -0.06 0.31 -0.75 4.13 3.74 4rubA1 VAL 369 HB 0.08 0.04 0.13 -0.04 2.12 2.33 4rubA1 VAL 369 HG13 0.08 -0.02 0.01 -0.04 0.97 1.00 4rubA1 VAL 369 HG23 0.11 0.05 -0.18 -0.04 0.95 0.89 4rubA1 SER 370 H 0.15 -0.04 -0.22 -0.55 8.46 7.81 4rubA1 SER 370 HA 0.08 -0.04 0.21 -0.75 4.49 3.99 4rubA1 SER 370 HB2 0.06 0.16 -0.08 -0.04 3.95 4.05 4rubA1 SER 370 HB3 0.04 -0.02 0.15 -0.04 3.93 4.06 4rubA1 LEU 371 H 0.15 0.57 -0.23 -0.55 8.37 8.31 4rubA1 LEU 371 HA -0.01 0.09 0.48 -0.75 4.35 4.17 4rubA1 LEU 371 HB2 0.14 0.01 0.10 -0.04 1.64 1.85 4rubA1 LEU 371 HB3 -0.17 -0.05 0.08 -0.04 1.64 1.46 4rubA1 LEU 371 HG -0.16 0.09 0.10 -0.04 1.64 1.63 4rubA1 LEU 371 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.77 4rubA1 LEU 371 HD23 -0.28 -0.00 -0.05 -0.04 0.89 0.52 4rubA1 PRO 372 HA -0.04 -0.08 0.45 -0.51 4.44 4.26 4rubA1 PRO 372 HB2 -0.08 -0.04 -0.08 -0.04 2.28 2.04 4rubA1 PRO 372 HB3 -0.03 -0.09 0.04 -0.04 2.02 1.90 4rubA1 PRO 372 HG2 -0.04 0.14 0.02 -0.04 2.03 2.10 4rubA1 PRO 372 HG3 -0.02 0.01 0.10 -0.04 2.03 2.08 4rubA1 PRO 372 HD2 -0.08 0.10 0.24 -0.04 3.68 3.90 4rubA1 PRO 372 HD3 -0.03 0.19 0.33 -0.04 3.65 4.09 4rubA1 GLY 373 H -0.05 -0.09 0.25 -0.55 8.43 7.99 4rubA1 GLY 373 HA2 -0.23 0.40 0.91 -0.51 4.01 4.58 4rubA1 GLY 373 HA3 -0.09 0.17 0.45 -0.51 4.01 4.03 4rubA1 VAL 374 H -0.13 0.69 0.24 -0.55 8.24 8.50 4rubA1 VAL 374 HA -0.04 0.06 0.68 -0.75 4.13 4.07 4rubA1 VAL 374 HB -0.12 0.07 0.00 -0.04 2.12 2.04 4rubA1 VAL 374 HG13 -0.08 -0.06 -0.58 -0.04 0.97 0.21 4rubA1 VAL 374 HG23 -0.19 0.06 -0.11 -0.04 0.95 0.66 4rubA1 LEU 375 H 0.01 0.45 0.25 -0.55 8.37 8.53 4rubA1 LEU 375 HA -0.03 0.19 0.43 -0.75 4.35 4.18 4rubA1 LEU 375 HB2 0.01 0.03 0.18 -0.04 1.64 1.83 4rubA1 LEU 375 HB3 -0.18 -0.14 0.14 -0.04 1.64 1.42 4rubA1 LEU 375 HG -0.15 -0.00 -0.25 -0.04 1.64 1.20 4rubA1 LEU 375 HD13 -0.01 0.03 -0.09 -0.04 0.93 0.82 4rubA1 LEU 375 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.69 4rubA1 PRO 376 HA -0.04 0.18 0.59 -0.51 4.44 4.66 4rubA1 PRO 376 HB2 -0.08 -0.07 -0.03 -0.04 2.28 2.05 4rubA1 PRO 376 HB3 0.07 0.04 0.09 -0.04 2.02 2.18 4rubA1 PRO 376 HG2 -0.09 -0.09 0.24 -0.04 2.03 2.04 4rubA1 PRO 376 HG3 0.08 0.11 0.15 -0.04 2.03 2.33 4rubA1 PRO 376 HD2 -0.01 0.22 0.29 -0.04 3.68 4.13 4rubA1 PRO 376 HD3 0.02 0.24 0.30 -0.04 3.65 4.17 4rubA1 VAL 377 H -0.14 0.27 0.45 -0.55 8.24 8.28 4rubA1 VAL 377 HA -0.26 0.31 1.10 -0.75 4.13 4.52 4rubA1 VAL 377 HB -0.39 -0.21 0.00 -0.04 2.12 1.48 4rubA1 VAL 377 HG13 -0.19 -0.02 -0.29 -0.04 0.97 0.43 4rubA1 VAL 377 HG23 0.01 0.06 -0.24 -0.04 0.95 0.73 4rubA1 ALA 378 H -0.37 0.79 0.33 -0.55 8.40 8.61 4rubA1 ALA 378 HA -0.34 0.15 0.74 -0.75 4.34 4.13 4rubA1 ALA 378 HB3 -0.52 0.02 0.10 -0.04 1.41 0.96 4rubA1 SER 379 H -0.25 0.22 0.07 -0.55 8.46 7.95 4rubA1 SER 379 HA -0.32 0.19 0.55 -0.75 4.49 4.16 4rubA1 SER 379 HB2 -0.39 0.05 -0.38 -0.04 3.95 3.19 4rubA1 SER 379 HB3 -0.13 -0.03 -0.11 -0.04 3.93 3.62 4rubA1 GLY 380 H -0.20 0.15 0.09 -0.55 8.43 7.92 4rubA1 GLY 380 HA2 -0.12 -0.08 0.40 -0.51 4.01 3.70 4rubA1 GLY 380 HA3 -0.14 0.20 0.67 -0.51 4.01 4.23 4rubA1 GLY 381 H -0.14 0.05 0.17 -0.55 8.43 7.98 4rubA1 GLY 381 HA2 -0.07 0.06 0.33 -0.51 4.01 3.81 4rubA1 GLY 381 HA3 -0.47 0.03 0.47 -0.51 4.01 3.53 4rubA1 ILE 382 H -0.16 0.04 -0.02 -0.55 8.25 7.56 4rubA1 ILE 382 HA -0.60 0.26 0.71 -0.75 4.18 3.80 4rubA1 ILE 382 HB -0.16 0.03 -0.02 -0.04 1.89 1.70 4rubA1 ILE 382 HG12 -0.40 -0.23 -0.19 -0.04 1.49 0.63 4rubA1 ILE 382 HG13 -0.61 -0.00 -0.24 -0.04 1.21 0.32 4rubA1 ILE 382 HG23 -0.36 0.05 -0.34 -0.04 0.93 0.24 4rubA1 ILE 382 HD13 -0.45 0.03 -0.24 -0.04 0.88 0.18 4rubA1 HIS 383 H 0.36 0.29 0.10 -0.55 8.41 8.62 4rubA1 HIS 383 HA 0.00 0.16 0.54 -0.75 4.63 4.57 4rubA1 HIS 383 HB2 -0.14 -0.05 0.10 -0.04 3.26 3.12 4rubA1 HIS 383 HB3 -0.58 0.07 -0.11 -0.04 3.20 2.53 4rubA1 HIS 383 HD2 0.11 -0.06 -0.27 -0.04 6.97 6.71 4rubA1 HIS 383 HE1 0.06 0.19 0.01 -0.04 7.75 7.96 4rubA1 VAL 384 H 0.06 0.26 0.09 -0.55 8.24 8.10 4rubA1 VAL 384 HA -0.17 0.08 0.36 -0.75 4.13 3.64 4rubA1 VAL 384 HB 0.05 -0.01 0.13 -0.04 2.12 2.26 4rubA1 VAL 384 HG13 -0.48 0.00 -0.12 -0.04 0.97 0.34 4rubA1 VAL 384 HG23 -0.22 0.02 -0.02 -0.04 0.95 0.69 4rubA1 TRP 385 H 0.52 0.12 -0.34 -0.55 7.97 7.72 4rubA1 TRP 385 HA 0.05 0.05 0.34 -0.75 4.62 4.31 4rubA1 TRP 385 HB2 0.22 0.09 0.02 -0.04 3.23 3.52 4rubA1 TRP 385 HB3 0.01 0.03 0.16 -0.04 3.23 3.39 4rubA1 TRP 385 HD1 0.10 -0.02 -0.26 -0.04 7.22 7.00 4rubA1 TRP 385 HE1 0.00 0.56 0.22 -0.04 10.20 10.94 4rubA1 TRP 385 HE3 0.01 -0.04 0.06 -0.04 7.59 7.58 4rubA1 TRP 385 HZ2 -0.02 0.02 -0.07 -0.04 7.44 7.32 4rubA1 TRP 385 HZ3 0.01 0.13 0.07 -0.04 7.13 7.30 4rubA1 TRP 385 HH2 -0.01 0.01 -0.00 -0.04 7.19 7.15 4rubA1 HIS 386 H 0.22 0.89 -0.23 -0.55 8.41 8.75 4rubA1 HIS 386 HA 0.12 0.23 0.94 -0.75 4.63 5.16 4rubA1 HIS 386 HB2 0.07 -0.00 0.03 -0.04 3.26 3.32 4rubA1 HIS 386 HB3 0.06 -0.06 0.13 -0.04 3.20 3.28 4rubA1 HIS 386 HD2 -0.59 -0.58 0.16 -0.04 6.97 5.92 4rubA1 HIS 386 HE1 0.13 0.02 0.14 -0.04 7.75 8.00 4rubA1 MET 387 H 0.12 0.53 -0.01 -0.55 8.47 8.56 4rubA1 MET 387 HA 0.17 -0.02 0.16 -0.75 4.52 4.07 4rubA1 MET 387 HB2 -0.01 0.08 0.10 -0.04 2.15 2.27 4rubA1 MET 387 HB3 0.01 0.04 0.00 -0.04 2.03 2.05 4rubA1 MET 387 HG2 0.01 0.06 -0.31 -0.04 2.63 2.36 4rubA1 MET 387 HG3 0.07 -0.07 -0.15 -0.04 2.56 2.37 4rubA1 MET 387 HE3 -0.19 -0.02 -0.04 -0.04 2.10 1.82 4rubA1 PRO 388 HA 0.06 0.07 0.45 -0.51 4.44 4.51 4rubA1 PRO 388 HB2 0.07 0.12 -0.01 -0.04 2.28 2.41 4rubA1 PRO 388 HB3 0.06 0.04 0.07 -0.04 2.02 2.14 4rubA1 PRO 388 HG2 0.11 0.07 -0.08 -0.04 2.03 2.08 4rubA1 PRO 388 HG3 0.07 0.02 -0.09 -0.04 2.03 1.99 4rubA1 PRO 388 HD2 0.11 0.09 -0.44 -0.04 3.68 3.40 4rubA1 PRO 388 HD3 0.04 0.16 0.04 -0.04 3.65 3.85 4rubA1 ALA 389 H 0.11 0.27 -0.32 -0.55 8.40 7.92 4rubA1 ALA 389 HA 0.05 0.05 0.45 -0.75 4.34 4.14 4rubA1 ALA 389 HB3 0.10 0.03 0.11 -0.04 1.41 1.61 4rubA1 LEU 390 H 0.14 0.52 -0.01 -0.55 8.37 8.48 4rubA1 LEU 390 HA 0.22 0.01 0.35 -0.75 4.35 4.18 4rubA1 LEU 390 HB2 0.17 0.11 0.02 -0.04 1.64 1.90 4rubA1 LEU 390 HB3 0.21 0.00 -0.10 -0.04 1.64 1.71 4rubA1 LEU 390 HG 0.16 0.05 0.02 -0.04 1.64 1.83 4rubA1 LEU 390 HD13 0.11 -0.03 -0.22 -0.04 0.93 0.74 4rubA1 LEU 390 HD23 0.16 -0.01 -0.02 -0.04 0.89 0.98 4rubA1 THR 391 H 0.12 0.67 -0.16 -0.55 8.28 8.36 4rubA1 THR 391 HA 0.12 0.05 0.22 -0.75 4.39 4.03 4rubA1 THR 391 HB 0.06 0.01 -0.01 -0.04 4.32 4.33 4rubA1 THR 391 HG23 0.06 -0.01 -0.16 -0.04 1.22 1.07 4rubA1 GLU 392 H 0.05 0.41 -0.38 -0.55 8.60 8.13 4rubA1 GLU 392 HA 0.02 -0.04 0.32 -0.75 4.29 3.84 4rubA1 GLU 392 HB2 0.03 0.22 0.19 -0.04 2.09 2.48 4rubA1 GLU 392 HB3 -0.01 0.08 0.23 -0.04 1.99 2.25 4rubA1 GLU 392 HG2 0.01 -0.04 0.01 -0.04 2.34 2.27 4rubA1 GLU 392 HG3 0.01 -0.15 -0.05 -0.04 2.34 2.11 4rubA1 ILE 393 H -0.08 0.61 0.09 -0.55 8.25 8.31 4rubA1 ILE 393 HA -0.20 -0.05 0.35 -0.75 4.18 3.52 4rubA1 ILE 393 HB -0.55 0.04 0.08 -0.04 1.89 1.42 4rubA1 ILE 393 HG12 -0.14 -0.08 0.04 -0.04 1.49 1.28 4rubA1 ILE 393 HG13 -0.10 0.24 -0.07 -0.04 1.21 1.24 4rubA1 ILE 393 HG23 -0.80 -0.02 -0.19 -0.04 0.93 -0.12 4rubA1 ILE 393 HD13 -0.13 -0.02 -0.05 -0.04 0.88 0.64 4rubA1 PHE 394 H -0.06 0.62 -0.18 -0.55 8.34 8.17 4rubA1 PHE 394 HA 0.00 0.11 0.86 -0.75 4.62 4.84 4rubA1 PHE 394 HB2 0.00 0.08 -0.09 -0.04 3.15 3.10 4rubA1 PHE 394 HB3 -0.00 0.02 -0.13 -0.04 3.06 2.90 4rubA1 PHE 394 HD2 -0.01 0.06 -0.05 -0.04 7.28 7.25 4rubA1 PHE 394 HE2 -0.02 -0.04 -0.13 -0.04 7.38 7.15 4rubA1 PHE 394 HZ -0.03 -0.08 -0.33 -0.04 7.32 6.85 4rubA1 GLY 395 H 0.09 0.90 0.06 -0.55 8.43 8.94 4rubA1 GLY 395 HA2 0.06 0.02 0.31 -0.51 4.01 3.90 4rubA1 GLY 395 HA3 0.07 -0.00 0.35 -0.51 4.01 3.92 4rubA1 ASP 396 H 0.06 0.10 0.08 -0.55 8.40 8.09 4rubA1 ASP 396 HA 0.05 0.02 0.20 -0.75 4.63 4.14 4rubA1 ASP 396 HB2 0.05 0.01 0.10 -0.04 2.71 2.83 4rubA1 ASP 396 HB3 0.05 -0.06 -0.04 -0.04 2.70 2.61 4rubA1 ASP 397 H 0.05 0.05 -0.18 -0.55 8.40 7.77 4rubA1 ASP 397 HA 0.02 0.11 0.59 -0.75 4.63 4.59 4rubA1 ASP 397 HB2 0.05 0.03 0.17 -0.04 2.71 2.91 4rubA1 ASP 397 HB3 0.03 -0.01 0.09 -0.04 2.70 2.77 4rubA1 SER 398 H 0.00 0.67 0.25 -0.55 8.46 8.83 4rubA1 SER 398 HA -0.09 0.21 0.55 -0.75 4.49 4.40 4rubA1 SER 398 HB2 -0.25 -0.11 -0.00 -0.04 3.95 3.54 4rubA1 SER 398 HB3 0.02 0.17 -0.25 -0.04 3.93 3.82 4rubA1 VAL 399 H -0.19 0.50 0.31 -0.55 8.24 8.31 4rubA1 VAL 399 HA -0.02 0.24 0.79 -0.75 4.13 4.38 4rubA1 VAL 399 HB -0.14 -0.10 0.00 -0.04 2.12 1.84 4rubA1 VAL 399 HG13 0.11 -0.04 -0.36 -0.04 0.97 0.64 4rubA1 VAL 399 HG23 -0.22 0.01 -0.23 -0.04 0.95 0.46 4rubA1 LEU 400 H -0.02 0.94 0.27 -0.55 8.37 9.02 4rubA1 LEU 400 HA -0.26 0.20 0.94 -0.75 4.35 4.48 4rubA1 LEU 400 HB2 0.10 0.02 0.06 -0.04 1.64 1.78 4rubA1 LEU 400 HB3 -0.13 -0.06 -0.03 -0.04 1.64 1.38 4rubA1 LEU 400 HG -0.02 0.04 -0.33 -0.04 1.64 1.28 4rubA1 LEU 400 HD13 0.11 0.01 -0.17 -0.04 0.93 0.84 4rubA1 LEU 400 HD23 -0.09 0.01 -0.16 -0.04 0.89 0.60 4rubA1 GLN 401 H -0.40 0.76 0.25 -0.55 8.47 8.53 4rubA1 GLN 401 HA -0.20 0.42 0.94 -0.75 4.36 4.77 4rubA1 GLN 401 HB2 -0.26 -0.06 0.02 -0.04 2.15 1.81 4rubA1 GLN 401 HB3 -0.15 -0.14 -0.32 -0.04 2.02 1.37 4rubA1 GLN 401 HG2 -0.09 0.03 -0.49 -0.04 2.40 1.81 4rubA1 GLN 401 HG3 -0.17 0.11 -0.40 -0.04 2.39 1.89 4rubA1 GLN 401 HE21 -0.16 0.02 -0.32 -0.04 6.97 6.47 4rubA1 GLN 401 HE22 -0.08 0.05 -0.36 -0.04 7.69 7.27 4rubA1 PHE 402 H 0.05 1.06 0.42 -0.55 8.34 9.31 4rubA1 PHE 402 HA -0.09 -0.06 0.96 -0.75 4.62 4.68 4rubA1 PHE 402 HB2 -0.07 0.15 0.05 -0.04 3.15 3.24 4rubA1 PHE 402 HB3 -0.11 -0.11 -0.20 -0.04 3.06 2.60 4rubA1 PHE 402 HD2 -0.09 0.13 -0.15 -0.04 7.28 7.12 4rubA1 PHE 402 HE2 -0.05 0.01 -0.38 -0.04 7.38 6.92 4rubA1 PHE 402 HZ -0.02 0.02 -0.26 -0.04 7.32 7.02 4rubA1 GLY 403 H -0.05 0.13 0.10 -0.55 8.43 8.07 4rubA1 GLY 403 HA2 0.00 0.27 0.55 -0.51 4.01 4.32 4rubA1 GLY 403 HA3 -0.00 -0.04 0.44 -0.51 4.01 3.89 4rubA1 GLY 404 H 0.00 0.07 0.16 -0.55 8.43 8.11 4rubA1 GLY 404 HA2 0.08 0.13 0.30 -0.51 4.01 4.01 4rubA1 GLY 404 HA3 0.04 0.08 0.28 -0.51 4.01 3.90 4rubA1 GLY 405 H -0.05 -0.06 -0.31 -0.55 8.43 7.46 4rubA1 GLY 405 HA2 -0.81 0.10 0.24 -0.51 4.01 3.03 4rubA1 GLY 405 HA3 -0.12 0.08 0.19 -0.51 4.01 3.65 4rubA1 THR 406 H 0.06 0.31 -0.84 -0.55 8.28 7.26 4rubA1 THR 406 HA 0.05 0.21 0.79 -0.75 4.39 4.69 4rubA1 THR 406 HB 0.04 0.08 0.18 -0.04 4.32 4.58 4rubA1 THR 406 HG23 -0.01 -0.03 -0.20 -0.04 1.22 0.94 4rubA1 LEU 407 H 0.07 0.52 0.16 -0.55 8.37 8.57 4rubA1 LEU 407 HA 0.08 0.03 0.36 -0.75 4.35 4.07 4rubA1 LEU 407 HB2 0.05 0.03 0.09 -0.04 1.64 1.77 4rubA1 LEU 407 HB3 0.05 0.02 0.09 -0.04 1.64 1.76 4rubA1 LEU 407 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 4rubA1 LEU 407 HD13 -0.01 0.01 0.06 -0.04 0.93 0.95 4rubA1 LEU 407 HD23 -0.02 -0.06 0.12 -0.04 0.89 0.89 4rubA1 GLY 408 H 0.26 0.26 -0.65 -0.55 8.43 7.75 4rubA1 GLY 408 HA2 0.21 0.10 0.64 -0.51 4.01 4.45 4rubA1 GLY 408 HA3 0.46 0.02 0.23 -0.51 4.01 4.21 4rubA1 HIS 409 H 0.35 0.35 -0.24 -0.55 8.41 8.32 4rubA1 HIS 409 HA -0.10 0.11 0.41 -0.75 4.63 4.29 4rubA1 HIS 409 HB2 0.14 0.10 0.08 -0.04 3.26 3.55 4rubA1 HIS 409 HB3 0.04 0.04 0.01 -0.04 3.20 3.24 4rubA1 HIS 409 HD2 -0.13 -0.01 -0.01 -0.04 6.97 6.78 4rubA1 HIS 409 HE1 -1.26 0.02 -0.04 -0.04 7.75 6.42 4rubA1 PRO 410 HA -0.03 0.09 0.38 -0.51 4.44 4.37 4rubA1 PRO 410 HB2 -0.01 0.02 0.00 -0.04 2.28 2.26 4rubA1 PRO 410 HB3 -0.21 0.05 0.13 -0.04 2.02 1.95 4rubA1 PRO 410 HG2 -1.33 -0.05 0.00 -0.04 2.03 0.61 4rubA1 PRO 410 HG3 -0.65 0.14 0.02 -0.04 2.03 1.50 4rubA1 PRO 410 HD2 -0.92 0.04 0.15 -0.04 3.68 2.91 4rubA1 PRO 410 HD3 -0.59 0.20 0.18 -0.04 3.65 3.40 4rubA1 TRP 411 H 0.38 0.07 -0.42 -0.55 7.97 7.46 4rubA1 TRP 411 HA 0.04 0.26 0.98 -0.75 4.62 5.15 4rubA1 TRP 411 HB2 0.22 -0.02 0.02 -0.04 3.23 3.41 4rubA1 TRP 411 HB3 0.06 0.01 0.18 -0.04 3.23 3.44 4rubA1 TRP 411 HD1 -0.07 0.06 -0.58 -0.04 7.22 6.60 4rubA1 TRP 411 HE1 -0.08 0.02 -0.05 -0.04 10.20 10.05 4rubA1 TRP 411 HE3 0.06 -0.01 -0.01 -0.04 7.59 7.58 4rubA1 TRP 411 HZ2 -0.03 0.01 -0.01 -0.04 7.44 7.37 4rubA1 TRP 411 HZ3 0.00 -0.05 -0.12 -0.04 7.13 6.93 4rubA1 TRP 411 HH2 -0.01 -0.04 -0.13 -0.04 7.19 6.98 4rubA1 GLY 412 H 0.26 0.47 -0.27 -0.55 8.43 8.34 4rubA1 GLY 412 HA2 0.12 0.13 0.26 -0.51 4.01 4.00 4rubA1 GLY 412 HA3 0.11 0.06 0.46 -0.51 4.01 4.13 4rubA1 ASN 413 H 0.04 0.12 0.08 -0.55 8.53 8.22 4rubA1 ASN 413 HA -0.00 0.06 0.21 -0.75 4.76 4.27 4rubA1 ASN 413 HB2 -0.03 -0.04 0.04 -0.04 2.88 2.82 4rubA1 ASN 413 HB3 -0.04 0.06 -0.22 -0.04 2.79 2.55 4rubA1 ASN 413 HD21 -0.03 -0.08 0.07 -0.04 7.03 6.96 4rubA1 ASN 413 HD22 -0.04 0.29 0.16 -0.04 7.74 8.11 4rubA1 ALA 414 H -0.04 0.06 -0.10 -0.55 8.40 7.77 4rubA1 ALA 414 HA -0.09 0.19 0.47 -0.75 4.34 4.16 4rubA1 ALA 414 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 4rubA1 PRO 415 HA -0.09 0.02 0.41 -0.51 4.44 4.28 4rubA1 PRO 415 HB2 -0.23 0.02 -0.09 -0.04 2.28 1.94 4rubA1 PRO 415 HB3 0.15 -0.04 0.04 -0.04 2.02 2.12 4rubA1 PRO 415 HG2 0.35 0.25 -0.01 -0.04 2.03 2.58 4rubA1 PRO 415 HG3 0.23 0.01 0.04 -0.04 2.03 2.26 4rubA1 PRO 415 HD2 0.05 0.17 -0.40 -0.04 3.68 3.46 4rubA1 PRO 415 HD3 0.04 0.07 0.06 -0.04 3.65 3.78 4rubA1 GLY 416 H -0.28 0.58 -0.23 -0.55 8.43 7.95 4rubA1 GLY 416 HA2 -0.54 -0.07 0.34 -0.51 4.01 3.23 4rubA1 GLY 416 HA3 -0.15 0.15 0.30 -0.51 4.01 3.80 4rubA1 ALA 417 H -0.14 0.70 -0.25 -0.55 8.40 8.17 4rubA1 ALA 417 HA -0.09 -0.08 0.48 -0.75 4.34 3.90 4rubA1 ALA 417 HB3 -0.08 0.02 0.15 -0.04 1.41 1.46 4rubA1 VAL 418 H -0.12 0.53 0.10 -0.55 8.24 8.20 4rubA1 VAL 418 HA -0.09 0.16 0.39 -0.75 4.13 3.84 4rubA1 VAL 418 HB -0.14 0.07 0.23 -0.04 2.12 2.23 4rubA1 VAL 418 HG13 -0.08 -0.04 -0.03 -0.04 0.97 0.78 4rubA1 VAL 418 HG23 -0.06 0.16 0.09 -0.04 0.95 1.10 4rubA1 ALA 419 H -0.24 0.66 -0.29 -0.55 8.40 7.98 4rubA1 ALA 419 HA -0.23 -0.14 0.24 -0.75 4.34 3.46 4rubA1 ALA 419 HB3 -0.21 0.04 -0.03 -0.04 1.41 1.17 4rubA1 ASN 420 H -0.21 0.53 -0.10 -0.55 8.53 8.20 4rubA1 ASN 420 HA -0.31 -0.10 0.46 -0.75 4.76 4.05 4rubA1 ASN 420 HB2 -0.24 0.18 0.09 -0.04 2.88 2.88 4rubA1 ASN 420 HB3 -0.48 -0.07 -0.03 -0.04 2.79 2.17 4rubA1 ASN 420 HD21 -0.29 0.06 -0.03 -0.04 7.03 6.73 4rubA1 ASN 420 HD22 -0.21 0.52 0.18 -0.04 7.74 8.19 4rubA1 ARG 421 H -0.12 0.65 -0.16 -0.55 8.46 8.28 4rubA1 ARG 421 HA -0.05 0.01 0.40 -0.75 4.34 3.95 4rubA1 ARG 421 HB2 -0.05 0.08 -0.05 -0.04 1.90 1.83 4rubA1 ARG 421 HB3 -0.06 0.06 0.10 -0.04 1.80 1.86 4rubA1 ARG 421 HG2 -0.02 0.08 0.04 -0.04 1.67 1.72 4rubA1 ARG 421 HG3 -0.01 -0.08 -0.16 -0.04 1.67 1.38 4rubA1 ARG 421 HD2 -0.00 -0.08 0.01 -0.04 3.22 3.10 4rubA1 ARG 421 HD3 -0.02 -0.07 0.06 -0.04 3.22 3.14 4rubA1 VAL 422 H -0.11 0.70 -0.04 -0.55 8.24 8.25 4rubA1 VAL 422 HA 0.02 0.02 0.48 -0.75 4.13 3.91 4rubA1 VAL 422 HB -0.23 0.06 0.15 -0.04 2.12 2.06 4rubA1 VAL 422 HG13 -0.32 -0.03 -0.08 -0.04 0.97 0.50 4rubA1 VAL 422 HG23 -0.05 0.02 0.05 -0.04 0.95 0.93 4rubA1 ALA 423 H -0.17 0.67 0.01 -0.55 8.40 8.36 4rubA1 ALA 423 HA -0.12 -0.04 0.35 -0.75 4.34 3.77 4rubA1 ALA 423 HB3 -0.19 0.01 0.13 -0.04 1.41 1.32 4rubA1 LEU 424 H -0.07 0.66 -0.25 -0.55 8.37 8.16 4rubA1 LEU 424 HA 0.01 -0.07 0.51 -0.75 4.35 4.05 4rubA1 LEU 424 HB2 0.02 -0.10 0.04 -0.04 1.64 1.56 4rubA1 LEU 424 HB3 -0.01 0.21 0.13 -0.04 1.64 1.92 4rubA1 LEU 424 HG 0.03 -0.06 -0.25 -0.04 1.64 1.31 4rubA1 LEU 424 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.87 4rubA1 LEU 424 HD23 0.03 0.02 -0.10 -0.04 0.89 0.79 4rubA1 GLU 425 H 0.01 0.94 0.12 -0.55 8.60 9.12 4rubA1 GLU 425 HA 0.03 0.02 0.41 -0.75 4.29 4.00 4rubA1 GLU 425 HB2 0.08 0.01 0.09 -0.04 2.09 2.23 4rubA1 GLU 425 HB3 0.05 -0.06 0.11 -0.04 1.99 2.05 4rubA1 GLU 425 HG2 0.02 -0.02 0.06 -0.04 2.34 2.36 4rubA1 GLU 425 HG3 0.02 0.17 -0.01 -0.04 2.34 2.48 4rubA1 ALA 426 H 0.05 0.62 -0.47 -0.55 8.40 8.05 4rubA1 ALA 426 HA 0.12 -0.02 0.37 -0.75 4.34 4.05 4rubA1 ALA 426 HB3 0.08 0.06 0.06 -0.04 1.41 1.56 4rubA1 CYS 427 H 0.03 0.58 -0.00 -0.55 8.50 8.55 4rubA1 CYS 427 HA 0.04 -0.08 0.41 -0.75 4.58 4.19 4rubA1 CYS 427 HB2 0.04 0.21 0.14 -0.04 2.97 3.32 4rubA1 CYS 427 HB3 0.04 -0.08 -0.06 -0.04 2.97 2.83 4rubA1 VAL 428 H 0.04 0.69 -0.21 -0.55 8.24 8.21 4rubA1 VAL 428 HA 0.04 -0.04 0.50 -0.75 4.13 3.87 4rubA1 VAL 428 HB 0.04 0.11 0.18 -0.04 2.12 2.40 4rubA1 VAL 428 HG13 0.03 0.02 -0.03 -0.04 0.97 0.95 4rubA1 VAL 428 HG23 0.04 -0.01 0.01 -0.04 0.95 0.95 4rubA1 LYS 429 H 0.04 0.57 -0.11 -0.55 8.42 8.36 4rubA1 LYS 429 HA 0.02 0.02 0.44 -0.75 4.32 4.04 4rubA1 LYS 429 HB2 0.02 0.05 0.12 -0.04 1.87 2.03 4rubA1 LYS 429 HB3 0.03 0.12 0.16 -0.04 1.79 2.06 4rubA1 LYS 429 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.33 4rubA1 LYS 429 HG3 0.01 -0.07 0.01 -0.04 1.46 1.37 4rubA1 LYS 429 HD2 0.00 0.05 0.01 -0.04 1.69 1.71 4rubA1 LYS 429 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 4rubA1 LYS 429 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 4rubA1 LYS 429 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 4rubA1 ALA 430 H 0.04 0.54 -0.14 -0.55 8.40 8.29 4rubA1 ALA 430 HA 0.03 -0.00 0.36 -0.75 4.34 3.97 4rubA1 ALA 430 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 4rubA1 ARG 431 H 0.03 0.67 -0.22 -0.55 8.46 8.39 4rubA1 ARG 431 HA 0.03 0.00 0.26 -0.75 4.34 3.88 4rubA1 ARG 431 HB2 0.03 -0.02 0.10 -0.04 1.90 1.97 4rubA1 ARG 431 HB3 0.03 0.31 0.18 -0.04 1.80 2.28 4rubA1 ARG 431 HG2 0.02 0.02 -0.19 -0.04 1.67 1.48 4rubA1 ARG 431 HG3 0.03 -0.11 0.01 -0.04 1.67 1.55 4rubA1 ARG 431 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.13 4rubA1 ARG 431 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 4rubA1 ASN 432 H 0.02 0.49 -0.10 -0.55 8.53 8.39 4rubA1 ASN 432 HA 0.02 0.01 0.48 -0.75 4.76 4.52 4rubA1 ASN 432 HB2 0.02 0.02 0.14 -0.04 2.88 3.01 4rubA1 ASN 432 HB3 0.01 -0.06 0.10 -0.04 2.79 2.81 4rubA1 ASN 432 HD21 0.03 0.01 -0.02 -0.04 7.03 7.00 4rubA1 ASN 432 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 4rubA1 GLU 433 H 0.02 0.65 -0.21 -0.55 8.60 8.52 4rubA1 GLU 433 HA 0.01 0.03 0.42 -0.75 4.29 4.00 4rubA1 GLU 433 HB2 0.01 -0.07 0.01 -0.04 2.09 2.00 4rubA1 GLU 433 HB3 0.00 -0.07 0.17 -0.04 1.99 2.05 4rubA1 GLU 433 HG2 0.01 0.32 0.03 -0.04 2.34 2.66 4rubA1 GLU 433 HG3 0.01 -0.11 0.01 -0.04 2.34 2.20 4rubA1 GLY 434 H 0.02 0.39 -0.61 -0.55 8.43 7.68 4rubA1 GLY 434 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 4rubA1 GLY 434 HA3 0.01 0.04 0.73 -0.51 4.01 4.28 4rubA1 ARG 435 H 0.02 0.46 0.00 -0.55 8.46 8.39 4rubA1 ARG 435 HA 0.02 0.01 0.36 -0.75 4.34 3.98 4rubA1 ARG 435 HB2 0.03 -0.05 -0.16 -0.04 1.90 1.68 4rubA1 ARG 435 HB3 0.03 -0.12 0.04 -0.04 1.80 1.70 4rubA1 ARG 435 HG2 0.02 0.03 -0.09 -0.04 1.67 1.59 4rubA1 ARG 435 HG3 0.02 0.08 0.07 -0.04 1.67 1.80 4rubA1 ARG 435 HD2 0.03 -0.06 0.00 -0.04 3.22 3.14 4rubA1 ARG 435 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 4rubA1 ASP 436 H 0.02 0.10 0.06 -0.55 8.40 8.04 4rubA1 ASP 436 HA 0.02 0.35 0.98 -0.75 4.63 5.23 4rubA1 ASP 436 HB2 0.02 0.21 0.04 -0.04 2.71 2.94 4rubA1 ASP 436 HB3 0.02 -0.11 0.21 -0.04 2.70 2.78 4rubA1 LEU 437 H 0.03 0.33 -0.01 -0.55 8.37 8.17 4rubA1 LEU 437 HA 0.04 0.05 0.20 -0.75 4.35 3.89 4rubA1 LEU 437 HB2 0.03 -0.00 0.10 -0.04 1.64 1.72 4rubA1 LEU 437 HB3 0.04 0.17 -0.02 -0.04 1.64 1.78 4rubA1 LEU 437 HG 0.04 0.05 0.01 -0.04 1.64 1.71 4rubA1 LEU 437 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.87 4rubA1 LEU 437 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 4rubA1 ALA 438 H 0.02 0.10 -0.20 -0.55 8.40 7.77 4rubA1 ALA 438 HA 0.03 0.15 0.56 -0.75 4.34 4.33 4rubA1 ALA 438 HB3 0.01 0.02 0.04 -0.04 1.41 1.45 4rubA1 GLN 439 H 0.02 0.06 -0.09 -0.55 8.47 7.91 4rubA1 GLN 439 HA 0.02 0.13 0.52 -0.75 4.36 4.27 4rubA1 GLN 439 HB2 0.02 -0.06 0.17 -0.04 2.15 2.24 4rubA1 GLN 439 HB3 0.02 0.03 0.02 -0.04 2.02 2.05 4rubA1 GLN 439 HG2 0.01 0.03 0.02 -0.04 2.40 2.42 4rubA1 GLN 439 HG3 0.01 -0.07 0.03 -0.04 2.39 2.32 4rubA1 GLN 439 HE21 0.01 0.04 0.02 -0.04 6.97 7.00 4rubA1 GLN 439 HE22 0.02 -0.05 0.06 -0.04 7.69 7.68 4rubA1 GLU 440 H 0.03 0.29 0.10 -0.55 8.60 8.47 4rubA1 GLU 440 HA 0.04 0.04 0.34 -0.75 4.29 3.96 4rubA1 GLU 440 HB2 0.03 0.11 0.13 -0.04 2.09 2.33 4rubA1 GLU 440 HB3 0.04 -0.03 0.02 -0.04 1.99 1.97 4rubA1 GLU 440 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 4rubA1 GLU 440 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 4rubA1 GLY 441 H 0.05 0.27 -0.96 -0.55 8.43 7.24 4rubA1 GLY 441 HA2 0.06 -0.02 0.33 -0.51 4.01 3.87 4rubA1 GLY 441 HA3 0.07 0.07 0.35 -0.51 4.01 4.00 4rubA1 ASN 442 H 0.10 0.24 0.02 -0.55 8.53 8.34 4rubA1 ASN 442 HA 0.26 -0.01 0.35 -0.75 4.76 4.61 4rubA1 ASN 442 HB2 0.08 0.06 0.12 -0.04 2.88 3.11 4rubA1 ASN 442 HB3 0.09 0.03 -0.08 -0.04 2.79 2.79 4rubA1 ASN 442 HD21 0.10 0.05 0.08 -0.04 7.03 7.22 4rubA1 ASN 442 HD22 0.18 -0.01 0.11 -0.04 7.74 7.97 4rubA1 GLU 443 H 0.09 0.42 -0.37 -0.55 8.60 8.19 4rubA1 GLU 443 HA 0.12 0.11 0.59 -0.75 4.29 4.36 4rubA1 GLU 443 HB2 0.06 0.02 0.07 -0.04 2.09 2.20 4rubA1 GLU 443 HB3 0.06 0.04 -0.02 -0.04 1.99 2.03 4rubA1 GLU 443 HG2 0.05 0.01 -0.01 -0.04 2.34 2.35 4rubA1 GLU 443 HG3 0.07 -0.01 -0.00 -0.04 2.34 2.36 4rubA1 ILE 444 H 0.07 0.54 0.22 -0.55 8.25 8.53 4rubA1 ILE 444 HA 0.06 0.02 0.33 -0.75 4.18 3.84 4rubA1 ILE 444 HB 0.05 0.10 0.17 -0.04 1.89 2.18 4rubA1 ILE 444 HG12 0.05 -0.11 0.04 -0.04 1.49 1.43 4rubA1 ILE 444 HG13 0.06 0.57 0.21 -0.04 1.21 2.01 4rubA1 ILE 444 HG23 0.05 -0.02 -0.20 -0.04 0.93 0.71 4rubA1 ILE 444 HD13 0.04 -0.07 -0.20 -0.04 0.88 0.61 4rubA1 ILE 445 H 0.05 0.26 -0.20 -0.55 8.25 7.81 4rubA1 ILE 445 HA -0.10 0.10 0.58 -0.75 4.18 4.00 4rubA1 ILE 445 HB -0.25 0.01 0.07 -0.04 1.89 1.67 4rubA1 ILE 445 HG12 -0.17 0.03 -0.06 -0.04 1.49 1.25 4rubA1 ILE 445 HG13 -0.26 0.04 -0.08 -0.04 1.21 0.87 4rubA1 ILE 445 HG23 -0.01 0.04 -0.05 -0.04 0.93 0.86 4rubA1 ILE 445 HD13 -1.66 -0.02 -0.21 -0.04 0.88 -1.04 4rubA1 ARG 446 H 0.10 0.21 -0.46 -0.55 8.46 7.76 4rubA1 ARG 446 HA 0.07 -0.04 0.29 -0.75 4.34 3.91 4rubA1 ARG 446 HB2 0.41 0.12 0.23 -0.04 1.90 2.62 4rubA1 ARG 446 HB3 0.17 -0.00 0.35 -0.04 1.80 2.27 4rubA1 ARG 446 HG2 0.12 -0.02 -0.11 -0.04 1.67 1.62 4rubA1 ARG 446 HG3 0.16 -0.07 0.12 -0.04 1.67 1.84 4rubA1 ARG 446 HD2 0.13 -0.03 0.00 -0.04 3.22 3.27 4rubA1 ARG 446 HD3 0.28 -0.01 0.04 -0.04 3.22 3.49 4rubA1 GLU 447 H 0.07 0.67 -0.30 -0.55 8.60 8.50 4rubA1 GLU 447 HA 0.10 0.04 0.50 -0.75 4.29 4.17 4rubA1 GLU 447 HB2 0.10 0.20 0.09 -0.04 2.09 2.44 4rubA1 GLU 447 HB3 0.12 -0.06 -0.06 -0.04 1.99 1.96 4rubA1 GLU 447 HG2 0.07 -0.06 -0.05 -0.04 2.34 2.26 4rubA1 GLU 447 HG3 0.08 0.22 -0.29 -0.04 2.34 2.30 4rubA1 ALA 448 H 0.04 0.35 -0.20 -0.55 8.40 8.05 4rubA1 ALA 448 HA 0.33 0.03 0.51 -0.75 4.34 4.46 4rubA1 ALA 448 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 4rubA1 CYS 449 H -0.16 0.82 0.05 -0.55 8.50 8.66 4rubA1 CYS 449 HA -0.30 -0.06 0.16 -0.75 4.58 3.63 4rubA1 CYS 449 HB2 -0.05 0.13 -0.07 -0.04 2.97 2.93 4rubA1 CYS 449 HB3 -0.14 -0.07 -0.02 -0.04 2.97 2.70 4rubA1 LYS 450 H -0.00 0.24 -0.80 -0.55 8.42 7.31 4rubA1 LYS 450 HA 0.02 -0.01 0.30 -0.75 4.32 3.87 4rubA1 LYS 450 HB2 0.13 0.24 0.11 -0.04 1.87 2.30 4rubA1 LYS 450 HB3 0.09 -0.08 0.04 -0.04 1.79 1.80 4rubA1 LYS 450 HG2 0.05 -0.09 0.00 -0.04 1.46 1.38 4rubA1 LYS 450 HG3 0.07 0.33 0.16 -0.04 1.46 1.98 4rubA1 LYS 450 HD2 0.07 -0.00 0.03 -0.04 1.69 1.74 4rubA1 LYS 450 HD3 0.06 -0.06 0.01 -0.04 1.68 1.65 4rubA1 LYS 450 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.93 4rubA1 LYS 450 HE3 0.06 -0.00 -0.01 -0.04 2.99 3.01 4rubA1 TRP 451 H 0.04 0.29 -0.20 -0.55 7.97 7.56 4rubA1 TRP 451 HA 0.01 0.13 0.78 -0.75 4.62 4.78 4rubA1 TRP 451 HB2 0.00 -0.05 0.12 -0.04 3.23 3.26 4rubA1 TRP 451 HB3 -0.00 -0.01 0.04 -0.04 3.23 3.22 4rubA1 TRP 451 HD1 -0.01 0.12 0.09 -0.04 7.22 7.37 4rubA1 TRP 451 HE1 -0.03 -0.04 0.01 -0.04 10.20 10.10 4rubA1 TRP 451 HE3 0.00 -0.01 -0.10 -0.04 7.59 7.45 4rubA1 TRP 451 HZ2 -0.03 0.01 -0.03 -0.04 7.44 7.35 4rubA1 TRP 451 HZ3 -0.00 -0.02 -0.02 -0.04 7.13 7.04 4rubA1 TRP 451 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.13 4rubA1 SER 452 H -0.60 0.52 -0.11 -0.55 8.46 7.72 4rubA1 SER 452 HA -0.29 0.28 1.05 -0.75 4.49 4.77 4rubA1 SER 452 HB2 -1.83 0.09 -0.05 -0.04 3.95 2.11 4rubA1 SER 452 HB3 -0.82 -0.01 0.08 -0.04 3.93 3.14 4rubA1 PRO 453 HA 0.02 0.10 0.34 -0.51 4.44 4.39 4rubA1 PRO 453 HB2 0.37 0.01 0.06 -0.04 2.28 2.67 4rubA1 PRO 453 HB3 0.30 0.04 0.10 -0.04 2.02 2.42 4rubA1 PRO 453 HG2 0.12 0.05 0.11 -0.04 2.03 2.27 4rubA1 PRO 453 HG3 0.10 0.09 0.08 -0.04 2.03 2.27 4rubA1 PRO 453 HD2 -0.01 0.08 0.26 -0.04 3.68 3.97 4rubA1 PRO 453 HD3 0.02 0.45 0.24 -0.04 3.65 4.33 4rubA1 GLU 454 H -0.10 0.16 -0.14 -0.55 8.60 7.96 4rubA1 GLU 454 HA -0.79 0.09 0.41 -0.75 4.29 3.25 4rubA1 GLU 454 HB2 -0.21 0.02 -0.01 -0.04 2.09 1.85 4rubA1 GLU 454 HB3 -0.35 0.05 0.01 -0.04 1.99 1.66 4rubA1 GLU 454 HG2 -0.03 0.09 0.07 -0.04 2.34 2.42 4rubA1 GLU 454 HG3 0.18 -0.01 0.04 -0.04 2.34 2.51 4rubA1 LEU 455 H -0.30 0.07 -0.25 -0.55 8.37 7.34 4rubA1 LEU 455 HA -0.24 -0.01 0.37 -0.75 4.35 3.72 4rubA1 LEU 455 HB2 -0.36 0.03 0.08 -0.04 1.64 1.35 4rubA1 LEU 455 HB3 -0.45 0.13 0.05 -0.04 1.64 1.33 4rubA1 LEU 455 HG -0.35 -0.01 -0.24 -0.04 1.64 1.00 4rubA1 LEU 455 HD13 -0.32 -0.02 0.07 -0.04 0.93 0.62 4rubA1 LEU 455 HD23 -0.35 0.01 -0.11 -0.04 0.89 0.40 4rubA1 ALA 456 H -0.26 0.85 -0.14 -0.55 8.40 8.30 4rubA1 ALA 456 HA -0.17 -0.01 0.34 -0.75 4.34 3.75 4rubA1 ALA 456 HB3 -0.11 0.07 0.03 -0.04 1.41 1.36 4rubA1 ALA 457 H -0.36 0.52 -0.09 -0.55 8.40 7.93 4rubA1 ALA 457 HA -0.33 -0.01 0.37 -0.75 4.34 3.62 4rubA1 ALA 457 HB3 -0.99 0.06 0.13 -0.04 1.41 0.58 4rubA1 ALA 458 H -0.25 0.38 -0.45 -0.55 8.40 7.53 4rubA1 ALA 458 HA -0.34 -0.00 0.43 -0.75 4.34 3.68 4rubA1 ALA 458 HB3 0.12 0.04 0.11 -0.04 1.41 1.64 4rubA1 CYS 459 H -0.17 0.60 0.12 -0.55 8.50 8.51 4rubA1 CYS 459 HA 0.00 -0.12 0.32 -0.75 4.58 4.03 4rubA1 CYS 459 HB2 0.04 0.10 0.10 -0.04 2.97 3.17 4rubA1 CYS 459 HB3 0.38 -0.07 -0.05 -0.04 2.97 3.19 4rubA1 GLU 460 H -0.04 0.57 -0.24 -0.55 8.60 8.34 4rubA1 GLU 460 HA 0.04 0.01 0.49 -0.75 4.29 4.08 4rubA1 GLU 460 HB2 -0.11 0.11 0.05 -0.04 2.09 2.10 4rubA1 GLU 460 HB3 -0.07 -0.03 0.01 -0.04 1.99 1.86 4rubA1 GLU 460 HG2 -0.01 0.04 -0.06 -0.04 2.34 2.27 4rubA1 GLU 460 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.23 4rubA1 VAL 461 H -0.29 0.44 -0.07 -0.55 8.24 7.77 4rubA1 VAL 461 HA -0.32 0.02 0.45 -0.75 4.13 3.53 4rubA1 VAL 461 HB -1.08 0.13 0.23 -0.04 2.12 1.35 4rubA1 VAL 461 HG13 -1.36 -0.02 -0.12 -0.04 0.97 -0.57 4rubA1 VAL 461 HG23 -0.52 0.07 0.14 -0.04 0.95 0.60 4rubA1 TRP 462 H 0.04 0.48 -0.05 -0.55 7.97 7.89 4rubA1 TRP 462 HA -0.14 0.24 0.98 -0.75 4.62 4.95 4rubA1 TRP 462 HB2 -0.17 -0.04 0.01 -0.04 3.23 2.99 4rubA1 TRP 462 HB3 -1.01 -0.04 0.09 -0.04 3.23 2.23 4rubA1 TRP 462 HD1 -0.06 0.03 -0.07 -0.04 7.22 7.09 4rubA1 TRP 462 HE1 0.05 -0.01 -0.13 -0.04 10.20 10.06 4rubA1 TRP 462 HE3 -0.03 -0.03 -0.03 -0.04 7.59 7.46 4rubA1 TRP 462 HZ2 0.05 0.03 -0.27 -0.04 7.44 7.21 4rubA1 TRP 462 HZ3 0.00 0.01 0.03 -0.04 7.13 7.13 4rubA1 TRP 462 HH2 0.06 -0.02 -0.35 -0.04 7.19 6.84 4rubA1 LYS 463 H 0.09 0.31 -0.41 -0.55 8.42 7.85 4rubA1 LYS 463 HA -0.77 -0.03 0.38 -0.75 4.32 3.15 4rubA1 LYS 463 HB2 0.04 0.34 0.25 -0.04 1.87 2.46 4rubA1 LYS 463 HB3 -0.13 0.00 0.16 -0.04 1.79 1.77 4rubA1 LYS 463 HG2 -0.43 -0.04 -0.08 -0.04 1.46 0.87 4rubA1 LYS 463 HG3 -0.71 -0.04 0.03 -0.04 1.46 0.69 4rubA1 LYS 463 HD2 -0.14 -0.05 -0.01 -0.04 1.69 1.45 4rubA1 LYS 463 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 4rubA1 LYS 463 HE2 -0.10 0.00 0.09 -0.04 2.99 2.94 4rubA1 LYS 463 HE3 -0.09 -0.06 0.02 -0.04 2.99 2.82 4rubA1 GLU 464 H -0.12 0.13 -0.11 -0.55 8.60 7.96 4rubA1 GLU 464 HA -0.17 0.08 0.36 -0.75 4.29 3.82 4rubA1 GLU 464 HB2 -0.07 0.02 0.01 -0.04 2.09 2.01 4rubA1 GLU 464 HB3 -0.08 -0.02 0.16 -0.04 1.99 2.00 4rubA1 GLU 464 HG2 -0.08 0.02 0.04 -0.04 2.34 2.27 4rubA1 GLU 464 HG3 -0.08 -0.02 0.04 -0.04 2.34 2.24 4rubA1 ILE 465 H -0.01 0.56 -0.34 -0.55 8.25 7.91 4rubA1 ILE 465 HA -0.07 0.15 0.86 -0.75 4.18 4.36 4rubA1 ILE 465 HB 0.43 -0.06 0.01 -0.04 1.89 2.23 4rubA1 ILE 465 HG12 0.03 0.11 -0.09 -0.04 1.49 1.50 4rubA1 ILE 465 HG13 0.23 -0.09 0.05 -0.04 1.21 1.36 4rubA1 ILE 465 HG23 -0.11 -0.02 -0.15 -0.04 0.93 0.61 4rubA1 ILE 465 HD13 0.07 0.02 -0.13 -0.04 0.88 0.80 4rubA1 VAL 466 H -0.20 0.37 0.32 -0.55 8.24 8.18 4rubA1 VAL 466 HA 0.11 0.19 0.76 -0.75 4.13 4.44 4rubA1 VAL 466 HB 0.06 0.00 0.10 -0.04 2.12 2.25 4rubA1 VAL 466 HG13 -0.05 0.05 -0.23 -0.04 0.97 0.71 4rubA1 VAL 466 HG23 -0.05 -0.05 -0.20 -0.04 0.95 0.61 4rubA1 PHE 467 H 0.33 0.25 -0.03 -0.55 8.34 8.33 4rubA1 PHE 467 HA 0.19 0.19 0.76 -0.75 4.62 5.01 4rubA1 PHE 467 HB2 0.15 0.18 -0.11 -0.04 3.15 3.33 4rubA1 PHE 467 HB3 0.31 0.01 -0.04 -0.04 3.06 3.30 4rubA1 PHE 467 HD2 0.17 0.09 -0.08 -0.04 7.28 7.42 4rubA1 PHE 467 HE2 0.12 0.03 -0.06 -0.04 7.38 7.42 4rubA1 PHE 467 HZ 0.12 -0.10 -0.09 -0.04 7.32 7.21 4rubA1 ASN 468 H -0.04 0.15 -0.19 -0.55 8.53 7.91 4rubA1 ASN 468 HA 0.13 0.18 0.72 -0.75 4.76 5.04 4rubA1 ASN 468 HB2 0.03 -0.00 0.02 -0.04 2.88 2.89 4rubA1 ASN 468 HB3 -0.06 -0.00 0.06 -0.04 2.79 2.75 4rubA1 ASN 468 HD21 -0.00 -0.02 -0.09 -0.04 7.03 6.87 4rubA1 ASN 468 HD22 -0.03 0.01 -0.07 -0.04 7.74 7.61 4rubA1 PHE 469 H 0.22 0.38 0.16 -0.55 8.34 8.55 4rubA1 PHE 469 HA 0.04 0.08 0.51 -0.75 4.62 4.50 4rubA1 PHE 469 HB2 0.06 0.01 -0.13 -0.04 3.15 3.05 4rubA1 PHE 469 HB3 0.04 0.01 -0.01 -0.04 3.06 3.06 4rubA1 PHE 469 HD2 0.08 0.05 -0.29 -0.04 7.28 7.08 4rubA1 PHE 469 HE2 0.13 -0.03 -0.07 -0.04 7.38 7.37 4rubA1 PHE 469 HZ 0.09 -0.03 -0.03 -0.04 7.32 7.30 4rubA1 ALA 470 H 0.15 0.14 0.08 -0.55 8.40 8.22 4rubA1 ALA 470 HA 0.08 -0.04 0.48 -0.75 4.34 4.12 4rubA1 ALA 470 HB3 0.07 0.03 0.13 -0.04 1.41 1.59 4rubA1 ALA 471 H 0.08 0.05 0.25 -0.55 8.40 8.23 4rubA1 ALA 471 HA 0.06 0.02 0.36 -0.75 4.34 4.03 4rubA1 ALA 471 HB3 0.06 0.00 0.10 -0.04 1.41 1.53 4rubA1 VAL 472 H 0.04 -0.01 0.08 -0.55 8.24 7.80 4rubA1 VAL 472 HA 0.04 0.07 0.58 -0.75 4.13 4.07 4rubA1 VAL 472 HB 0.02 -0.06 0.08 -0.04 2.12 2.12 4rubA1 VAL 472 HG13 0.03 0.02 -0.00 -0.04 0.97 0.98 4rubA1 VAL 472 HG23 0.02 -0.02 -0.09 -0.04 0.95 0.82