============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 3 0.900 -17.840 10.319 27.809 -99.200 -91.000 PHE 5 1.000 -20.643 18.105 25.372 -99.200 -91.000 HIS 14 0.900 -33.033 33.557 24.626 -99.200 -91.000 TYR 44 0.840 -29.534 46.673 25.169 -99.200 -91.000 TRP 60 1.040 -30.064 55.594 0.084 -99.200 -91.000 TRP6 60 1.020 -29.674 56.976 1.929 -99.200 -91.000 TYR 76 0.840 -42.020 37.368 21.060 -99.200 -91.000 HIS 78 0.900 -52.888 41.536 21.941 -99.200 -91.000 PHE 82 1.000 -40.570 43.699 21.475 -99.200 -91.000 PHE 114 1.000 -10.645 26.497 18.391 -99.200 -91.000 TYR 116 0.840 -16.048 18.330 16.485 -99.200 -91.000 TYR 130 0.840 -31.177 14.163 17.437 -99.200 -91.000 HIS 132 0.900 -29.121 24.172 16.873 -99.200 -91.000 TRP 149 1.040 -51.947 24.805 23.273 -99.200 -91.000 TRP6 149 1.020 -50.031 23.907 24.195 -99.200 -91.000 PHE 160 1.000 -27.738 12.573 22.256 -99.200 -91.000 TYR 162 0.840 -21.621 11.252 23.209 -99.200 -91.000 HIS 179 0.900 -48.216 28.093 29.013 -99.200 -91.000 TRP 204 1.040 -29.661 7.278 20.356 -99.200 -91.000 TRP6 204 1.020 -29.382 9.163 19.023 -99.200 -91.000 PHE 211 1.000 -38.505 12.191 27.782 -99.200 -91.000 PHE 212 1.000 -35.572 17.320 34.643 -99.200 -91.000 PHE 219 1.000 -41.237 30.614 28.981 -99.200 -91.000 TYR 239 0.840 -18.980 23.364 15.181 -99.200 -91.000 HIS 244 0.900 -17.521 30.496 19.197 -99.200 -91.000 PHE 249 1.000 -20.288 32.526 13.329 -99.200 -91.000 TYR 263 0.840 -20.794 31.264 8.281 -99.200 -91.000 TYR 267 0.840 -16.151 23.910 1.847 -99.200 -91.000 TYR 287 0.840 -7.746 34.130 8.943 -99.200 -91.000 PHE 301 1.000 -11.130 16.078 18.448 -99.200 -91.000 PHE 318 1.000 -7.083 18.880 -2.445 -99.200 -91.000 PHE 319 1.000 -10.415 22.439 2.015 -99.200 -91.000 TYR 324 0.840 -11.268 40.548 0.976 -99.200 -91.000 HIS 333 0.900 -24.429 35.282 -3.928 -99.200 -91.000 TYR 336 0.840 -24.245 35.627 4.853 -99.200 -91.000 TYR 342 0.840 -35.099 27.571 14.844 -99.200 -91.000 HIS 344 0.900 -25.017 31.159 12.378 -99.200 -91.000 PHE 345 1.000 -20.739 26.390 11.689 -99.200 -91.000 HIS 349 0.900 -30.664 25.249 3.394 -99.200 -91.000 PHE 350 1.000 -27.302 27.695 6.054 -99.200 -91.000 TRP 352 1.040 -21.749 27.233 6.473 -99.200 -91.000 TRP6 352 1.020 -22.767 29.202 5.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrbA1 ALA 1 HA -0.05 -0.17 0.21 -0.75 4.34 3.57 1xrbA1 ALA 1 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.45 1xrbA1 LYS 2 H 0.02 -0.06 0.17 -0.55 8.42 7.99 1xrbA1 LYS 2 HA 0.15 0.22 0.67 -0.75 4.32 4.61 1xrbA1 LYS 2 HB2 0.03 -0.03 0.16 -0.04 1.87 1.99 1xrbA1 LYS 2 HB3 0.06 0.00 0.04 -0.04 1.79 1.85 1xrbA1 LYS 2 HG2 0.07 0.01 -0.04 -0.04 1.46 1.46 1xrbA1 LYS 2 HG3 0.05 -0.09 0.13 -0.04 1.46 1.50 1xrbA1 LYS 2 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 1xrbA1 LYS 2 HD3 0.04 0.02 -0.01 -0.04 1.68 1.68 1xrbA1 LYS 2 HE2 0.02 -0.00 0.04 -0.04 2.99 3.01 1xrbA1 LYS 2 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1xrbA1 HIS 3 H 0.30 0.28 0.36 -0.55 8.41 8.81 1xrbA1 HIS 3 HA 0.02 -0.03 0.22 -0.75 4.63 4.08 1xrbA1 HIS 3 HB2 -0.00 -0.10 0.15 -0.04 3.26 3.28 1xrbA1 HIS 3 HB3 0.01 0.22 0.33 -0.04 3.20 3.71 1xrbA1 HIS 3 HD2 -0.04 -0.06 -0.05 -0.04 6.97 6.77 1xrbA1 HIS 3 HE1 -0.03 -0.20 -0.16 -0.04 7.75 7.32 1xrbA1 LEU 4 H 0.02 0.19 0.21 -0.55 8.37 8.24 1xrbA1 LEU 4 HA 0.00 0.33 1.45 -0.75 4.35 5.37 1xrbA1 LEU 4 HB2 0.00 -0.03 -0.07 -0.04 1.64 1.50 1xrbA1 LEU 4 HB3 0.06 0.16 -0.01 -0.04 1.64 1.80 1xrbA1 LEU 4 HG 0.05 -0.14 -0.22 -0.04 1.64 1.29 1xrbA1 LEU 4 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1xrbA1 LEU 4 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.75 1xrbA1 PHE 5 H 0.12 0.62 0.45 -0.55 8.34 8.97 1xrbA1 PHE 5 HA -0.12 0.16 0.96 -0.75 4.62 4.87 1xrbA1 PHE 5 HB2 -0.42 0.03 -0.16 -0.04 3.15 2.55 1xrbA1 PHE 5 HB3 -0.19 -0.06 0.02 -0.04 3.06 2.80 1xrbA1 PHE 5 HD2 -0.15 -0.07 -0.14 -0.04 7.28 6.88 1xrbA1 PHE 5 HE2 -0.11 0.04 0.01 -0.04 7.38 7.28 1xrbA1 PHE 5 HZ -0.11 0.22 0.12 -0.04 7.32 7.51 1xrbA1 THR 6 H -0.96 0.24 0.26 -0.55 8.28 7.28 1xrbA1 THR 6 HA 0.01 0.29 1.17 -0.75 4.39 5.10 1xrbA1 THR 6 HB -0.26 -0.02 0.04 -0.04 4.32 4.04 1xrbA1 THR 6 HG23 -0.07 0.04 -0.15 -0.04 1.22 1.00 1xrbA1 SER 7 H 0.04 0.55 0.34 -0.55 8.46 8.84 1xrbA1 SER 7 HA -0.02 0.17 0.79 -0.75 4.49 4.68 1xrbA1 SER 7 HB2 0.10 -0.09 -0.15 -0.04 3.95 3.77 1xrbA1 SER 7 HB3 0.05 0.03 0.02 -0.04 3.93 3.99 1xrbA1 GLU 8 H -0.03 0.12 0.19 -0.55 8.60 8.34 1xrbA1 GLU 8 HA 0.01 0.22 1.08 -0.75 4.29 4.85 1xrbA1 GLU 8 HB2 -0.00 0.15 0.23 -0.04 2.09 2.43 1xrbA1 GLU 8 HB3 -0.03 -0.05 0.05 -0.04 1.99 1.91 1xrbA1 GLU 8 HG2 -0.04 -0.09 -0.03 -0.04 2.34 2.13 1xrbA1 GLU 8 HG3 -0.02 0.02 -0.11 -0.04 2.34 2.19 1xrbA1 SER 9 H 0.04 0.57 0.33 -0.55 8.46 8.86 1xrbA1 SER 9 HA 0.00 0.05 0.09 -0.75 4.49 3.88 1xrbA1 SER 9 HB2 -0.17 0.07 -0.02 -0.04 3.95 3.78 1xrbA1 SER 9 HB3 0.09 0.07 -0.24 -0.04 3.93 3.82 1xrbA1 VAL 10 H 0.09 0.22 0.22 -0.55 8.24 8.21 1xrbA1 VAL 10 HA 0.14 0.28 1.09 -0.75 4.13 4.88 1xrbA1 VAL 10 HB 0.17 0.05 0.30 -0.04 2.12 2.59 1xrbA1 VAL 10 HG13 -0.05 -0.03 -0.12 -0.04 0.97 0.73 1xrbA1 VAL 10 HG23 -0.14 -0.01 -0.01 -0.04 0.95 0.74 1xrbA1 SER 11 H 0.18 0.40 0.33 -0.55 8.46 8.82 1xrbA1 SER 11 HA 0.29 0.11 0.78 -0.75 4.49 4.91 1xrbA1 SER 11 HB2 0.20 0.09 0.19 -0.04 3.95 4.39 1xrbA1 SER 11 HB3 0.22 0.02 0.13 -0.04 3.93 4.26 1xrbA1 GLU 12 H 0.06 0.18 0.14 -0.55 8.60 8.43 1xrbA1 GLU 12 HA -0.05 -0.00 0.42 -0.75 4.29 3.90 1xrbA1 GLU 12 HB2 0.04 -0.00 0.07 -0.04 2.09 2.16 1xrbA1 GLU 12 HB3 -0.02 0.03 0.11 -0.04 1.99 2.07 1xrbA1 GLU 12 HG2 0.24 -0.07 0.14 -0.04 2.34 2.61 1xrbA1 GLU 12 HG3 0.08 0.08 -0.09 -0.04 2.34 2.37 1xrbA1 GLY 13 H 0.08 0.07 -0.04 -0.55 8.43 7.99 1xrbA1 GLY 13 HA2 0.28 -0.06 0.20 -0.51 4.01 3.91 1xrbA1 GLY 13 HA3 0.19 0.19 -0.04 -0.51 4.01 3.84 1xrbA1 HIS 14 H 0.18 0.54 -0.46 -0.55 8.41 8.13 1xrbA1 HIS 14 HA 0.09 0.08 0.68 -0.75 4.63 4.72 1xrbA1 HIS 14 HB2 0.07 0.08 0.20 -0.04 3.26 3.57 1xrbA1 HIS 14 HB3 0.03 0.05 0.13 -0.04 3.20 3.37 1xrbA1 HIS 14 HD2 0.04 0.09 0.03 -0.04 6.97 7.09 1xrbA1 HIS 14 HE1 -0.04 0.03 -0.00 -0.04 7.75 7.69 1xrbA1 PRO 15 HA -0.08 0.04 -0.01 -0.51 4.44 3.88 1xrbA1 PRO 15 HB2 -0.12 0.02 -0.40 -0.04 2.28 1.74 1xrbA1 PRO 15 HB3 -0.21 0.06 -0.29 -0.04 2.02 1.54 1xrbA1 PRO 15 HG2 -0.19 -0.02 -0.06 -0.04 2.03 1.73 1xrbA1 PRO 15 HG3 -0.22 0.11 -0.15 -0.04 2.03 1.74 1xrbA1 PRO 15 HD2 -0.79 0.11 0.13 -0.04 3.68 3.09 1xrbA1 PRO 15 HD3 -0.22 0.16 0.02 -0.04 3.65 3.56 1xrbA1 ASP 16 H 0.33 0.24 -0.03 -0.55 8.40 8.39 1xrbA1 ASP 16 HA -0.01 -0.01 0.67 -0.75 4.63 4.52 1xrbA1 ASP 16 HB2 -0.07 -0.01 0.10 -0.04 2.71 2.68 1xrbA1 ASP 16 HB3 -0.04 0.19 0.29 -0.04 2.70 3.09 1xrbA1 LYS 17 H 0.10 0.32 -0.12 -0.55 8.42 8.17 1xrbA1 LYS 17 HA -0.02 0.01 0.22 -0.75 4.32 3.78 1xrbA1 LYS 17 HB2 -0.00 0.03 0.12 -0.04 1.87 1.97 1xrbA1 LYS 17 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.75 1xrbA1 LYS 17 HG2 -0.12 -0.00 0.04 -0.04 1.46 1.34 1xrbA1 LYS 17 HG3 -0.05 0.18 0.23 -0.04 1.46 1.78 1xrbA1 LYS 17 HD2 -0.07 -0.22 -0.04 -0.04 1.69 1.33 1xrbA1 LYS 17 HD3 -0.08 0.01 -0.00 -0.04 1.68 1.56 1xrbA1 LYS 17 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.85 1xrbA1 LYS 17 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.91 1xrbA1 ILE 18 H 0.03 0.33 -0.50 -0.55 8.25 7.56 1xrbA1 ILE 18 HA 0.03 0.04 0.38 -0.75 4.18 3.88 1xrbA1 ILE 18 HB -0.07 0.12 -0.01 -0.04 1.89 1.89 1xrbA1 ILE 18 HG12 0.08 -0.04 -0.04 -0.04 1.49 1.45 1xrbA1 ILE 18 HG13 0.03 0.04 -0.35 -0.04 1.21 0.89 1xrbA1 ILE 18 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.71 1xrbA1 ILE 18 HD13 -0.13 0.03 -0.09 -0.04 0.88 0.65 1xrbA1 ALA 19 H -0.01 0.39 -0.30 -0.55 8.40 7.92 1xrbA1 ALA 19 HA 0.01 0.02 0.17 -0.75 4.34 3.78 1xrbA1 ALA 19 HB3 -0.02 0.05 -0.17 -0.04 1.41 1.24 1xrbA1 ASP 20 H 0.00 0.53 -0.20 -0.55 8.40 8.18 1xrbA1 ASP 20 HA 0.02 -0.07 0.39 -0.75 4.63 4.22 1xrbA1 ASP 20 HB2 0.00 0.22 0.23 -0.04 2.71 3.12 1xrbA1 ASP 20 HB3 0.04 0.04 0.10 -0.04 2.70 2.84 1xrbA1 GLN 21 H 0.01 0.59 -0.16 -0.55 8.47 8.36 1xrbA1 GLN 21 HE21 0.03 0.01 -0.04 -0.04 6.97 6.93 1xrbA1 GLN 21 HE22 0.03 0.01 -0.05 -0.04 7.69 7.63 1xrbA1 GLN 21 HA 0.03 0.01 0.26 -0.75 4.36 3.91 1xrbA1 GLN 21 HB2 0.03 0.08 0.17 -0.04 2.15 2.39 1xrbA1 GLN 21 HB3 0.04 -0.02 0.01 -0.04 2.02 2.00 1xrbA1 GLN 21 HG2 -0.01 -0.03 -0.06 -0.04 2.40 2.26 1xrbA1 GLN 21 HG3 -0.01 0.26 0.08 -0.04 2.39 2.68 1xrbA1 ILE 22 H 0.03 0.69 -0.12 -0.55 8.25 8.30 1xrbA1 ILE 22 HA 0.05 0.03 0.37 -0.75 4.18 3.88 1xrbA1 ILE 22 HB 0.04 0.04 0.04 -0.04 1.89 1.98 1xrbA1 ILE 22 HG12 0.06 0.00 -0.01 -0.04 1.49 1.51 1xrbA1 ILE 22 HG13 0.05 0.22 0.01 -0.04 1.21 1.44 1xrbA1 ILE 22 HG23 0.05 -0.01 -0.18 -0.04 0.93 0.75 1xrbA1 ILE 22 HD13 0.07 -0.02 -0.10 -0.04 0.88 0.78 1xrbA1 SER 23 H 0.03 0.62 -0.11 -0.55 8.46 8.46 1xrbA1 SER 23 HA 0.03 -0.01 0.37 -0.75 4.49 4.12 1xrbA1 SER 23 HB2 0.03 0.10 0.20 -0.04 3.95 4.24 1xrbA1 SER 23 HB3 0.02 -0.07 -0.03 -0.04 3.93 3.80 1xrbA1 ASP 24 H 0.05 0.80 -0.09 -0.55 8.40 8.62 1xrbA1 ASP 24 HA 0.06 -0.07 0.22 -0.75 4.63 4.08 1xrbA1 ASP 24 HB2 0.08 0.17 0.06 -0.04 2.71 2.97 1xrbA1 ASP 24 HB3 0.12 -0.08 -0.21 -0.04 2.70 2.49 1xrbA1 ALA 25 H 0.05 0.55 -0.33 -0.55 8.40 8.13 1xrbA1 ALA 25 HA 0.07 -0.05 0.32 -0.75 4.34 3.92 1xrbA1 ALA 25 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 1xrbA1 VAL 26 H 0.04 0.65 -0.10 -0.55 8.24 8.29 1xrbA1 VAL 26 HA 0.04 -0.01 0.51 -0.75 4.13 3.92 1xrbA1 VAL 26 HB 0.03 0.22 0.16 -0.04 2.12 2.49 1xrbA1 VAL 26 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.72 1xrbA1 VAL 26 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.86 1xrbA1 LEU 27 H 0.04 0.51 -0.18 -0.55 8.37 8.19 1xrbA1 LEU 27 HA 0.01 -0.01 0.16 -0.75 4.35 3.75 1xrbA1 LEU 27 HB2 -0.01 -0.04 -0.04 -0.04 1.64 1.51 1xrbA1 LEU 27 HB3 0.05 0.09 0.15 -0.04 1.64 1.88 1xrbA1 LEU 27 HG 0.05 0.00 -0.32 -0.04 1.64 1.33 1xrbA1 LEU 27 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1xrbA1 LEU 27 HD23 -0.21 -0.03 -0.23 -0.04 0.89 0.38 1xrbA1 ASP 28 H 0.09 0.70 -0.03 -0.55 8.40 8.61 1xrbA1 ASP 28 HA 0.13 -0.01 0.40 -0.75 4.63 4.41 1xrbA1 ASP 28 HB2 0.08 0.13 0.19 -0.04 2.71 3.07 1xrbA1 ASP 28 HB3 0.08 0.08 0.03 -0.04 2.70 2.85 1xrbA1 ALA 29 H 0.06 0.46 -0.25 -0.55 8.40 8.12 1xrbA1 ALA 29 HA 0.05 0.01 0.16 -0.75 4.34 3.81 1xrbA1 ALA 29 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 1xrbA1 ILE 30 H 0.03 0.55 -0.36 -0.55 8.25 7.92 1xrbA1 ILE 30 HA 0.01 -0.03 0.45 -0.75 4.18 3.86 1xrbA1 ILE 30 HB 0.00 0.13 0.08 -0.04 1.89 2.06 1xrbA1 ILE 30 HG12 -0.03 -0.05 -0.14 -0.04 1.49 1.22 1xrbA1 ILE 30 HG13 0.01 -0.01 -0.15 -0.04 1.21 1.01 1xrbA1 ILE 30 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1xrbA1 ILE 30 HD13 -0.02 -0.02 -0.19 -0.04 0.88 0.61 1xrbA1 LEU 31 H 0.03 0.70 0.07 -0.55 8.37 8.62 1xrbA1 LEU 31 HA 0.02 0.12 0.16 -0.75 4.35 3.90 1xrbA1 LEU 31 HB2 0.08 0.14 0.14 -0.04 1.64 1.96 1xrbA1 LEU 31 HB3 0.09 -0.05 -0.19 -0.04 1.64 1.45 1xrbA1 LEU 31 HG 0.04 0.01 -0.01 -0.04 1.64 1.64 1xrbA1 LEU 31 HD13 -0.01 0.03 -0.00 -0.04 0.93 0.90 1xrbA1 LEU 31 HD23 0.16 0.00 -0.08 -0.04 0.89 0.93 1xrbA1 GLU 32 H 0.05 0.47 -0.56 -0.55 8.60 8.01 1xrbA1 GLU 32 HA 0.05 0.03 0.31 -0.75 4.29 3.93 1xrbA1 GLU 32 HB2 0.05 0.02 0.02 -0.04 2.09 2.14 1xrbA1 GLU 32 HB3 0.05 0.12 0.04 -0.04 1.99 2.16 1xrbA1 GLU 32 HG2 0.04 -0.01 -0.06 -0.04 2.34 2.28 1xrbA1 GLU 32 HG3 0.05 -0.01 0.05 -0.04 2.34 2.38 1xrbA1 GLN 33 H 0.03 0.41 -0.13 -0.55 8.47 8.23 1xrbA1 GLN 33 HE21 0.12 0.46 0.21 -0.04 6.97 7.72 1xrbA1 GLN 33 HE22 0.07 -0.03 0.06 -0.04 7.69 7.75 1xrbA1 GLN 33 HA 0.03 0.13 0.86 -0.75 4.36 4.63 1xrbA1 GLN 33 HB2 0.02 0.03 0.16 -0.04 2.15 2.32 1xrbA1 GLN 33 HB3 0.03 -0.09 0.09 -0.04 2.02 2.01 1xrbA1 GLN 33 HG2 0.05 -0.00 0.05 -0.04 2.40 2.46 1xrbA1 GLN 33 HG3 0.05 0.07 0.04 -0.04 2.39 2.51 1xrbA1 ASP 34 H 0.01 0.48 -0.26 -0.55 8.40 8.08 1xrbA1 ASP 34 HA -0.00 0.17 0.89 -0.75 4.63 4.94 1xrbA1 ASP 34 HB2 -0.02 0.02 -0.24 -0.04 2.71 2.43 1xrbA1 ASP 34 HB3 -0.02 -0.00 0.10 -0.04 2.70 2.73 1xrbA1 PRO 35 HA -0.01 0.06 0.52 -0.51 4.44 4.50 1xrbA1 PRO 35 HB2 -0.06 -0.01 0.00 -0.04 2.28 2.17 1xrbA1 PRO 35 HB3 -0.06 0.17 0.09 -0.04 2.02 2.18 1xrbA1 PRO 35 HG2 -0.01 -0.07 0.08 -0.04 2.03 1.98 1xrbA1 PRO 35 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 1xrbA1 PRO 35 HD2 0.00 0.15 0.04 -0.04 3.68 3.83 1xrbA1 PRO 35 HD3 0.01 0.36 -0.11 -0.04 3.65 3.87 1xrbA1 LYS 36 H -0.01 0.02 -0.44 -0.55 8.42 7.43 1xrbA1 LYS 36 HA -0.01 0.30 1.10 -0.75 4.32 4.95 1xrbA1 LYS 36 HB2 -0.00 -0.04 0.03 -0.04 1.87 1.81 1xrbA1 LYS 36 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 1xrbA1 LYS 36 HG2 0.01 0.05 -0.03 -0.04 1.46 1.46 1xrbA1 LYS 36 HG3 -0.00 -0.03 -0.16 -0.04 1.46 1.23 1xrbA1 LYS 36 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1xrbA1 LYS 36 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.65 1xrbA1 LYS 36 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1xrbA1 LYS 36 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1xrbA1 ALA 37 H -0.02 0.35 -0.32 -0.55 8.40 7.87 1xrbA1 ALA 37 HA -0.04 0.10 0.45 -0.75 4.34 4.10 1xrbA1 ALA 37 HB3 -0.04 -0.02 -0.01 -0.04 1.41 1.29 1xrbA1 ARG 38 H -0.04 0.37 0.31 -0.55 8.46 8.56 1xrbA1 ARG 38 HA -0.05 0.10 0.77 -0.75 4.34 4.40 1xrbA1 ARG 38 HB2 -0.03 0.01 0.22 -0.04 1.90 2.06 1xrbA1 ARG 38 HB3 -0.03 -0.03 0.02 -0.04 1.80 1.72 1xrbA1 ARG 38 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 1xrbA1 ARG 38 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.59 1xrbA1 ARG 38 HD2 0.00 0.07 -0.02 -0.04 3.22 3.23 1xrbA1 ARG 38 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.16 1xrbA1 VAL 39 H -0.07 0.20 0.14 -0.55 8.24 7.96 1xrbA1 VAL 39 HA -0.04 0.17 0.92 -0.75 4.13 4.42 1xrbA1 VAL 39 HB -0.06 -0.07 0.00 -0.04 2.12 1.95 1xrbA1 VAL 39 HG13 -0.03 0.02 -0.15 -0.04 0.97 0.76 1xrbA1 VAL 39 HG23 -0.04 -0.01 -0.29 -0.04 0.95 0.58 1xrbA1 ALA 40 H -0.04 0.56 0.19 -0.55 8.40 8.56 1xrbA1 ALA 40 HA -0.04 0.42 0.57 -0.75 4.34 4.53 1xrbA1 ALA 40 HB3 -0.03 -0.03 0.17 -0.04 1.41 1.48 1xrbA1 CYS 41 H -0.02 0.47 0.18 -0.55 8.50 8.58 1xrbA1 CYS 41 HA -0.00 0.16 0.96 -0.75 4.58 4.95 1xrbA1 CYS 41 HB2 -0.01 -0.01 -0.15 -0.04 2.97 2.76 1xrbA1 CYS 41 HB3 -0.00 -0.01 0.17 -0.04 2.97 3.09 1xrbA1 GLU 42 H 0.01 0.69 0.43 -0.55 8.60 9.18 1xrbA1 GLU 42 HA 0.01 0.08 0.81 -0.75 4.29 4.44 1xrbA1 GLU 42 HB2 0.02 0.04 0.09 -0.04 2.09 2.19 1xrbA1 GLU 42 HB3 0.03 -0.03 -0.02 -0.04 1.99 1.93 1xrbA1 GLU 42 HG2 -0.00 -0.03 -0.11 -0.04 2.34 2.16 1xrbA1 GLU 42 HG3 0.00 0.00 -0.04 -0.04 2.34 2.26 1xrbA1 THR 43 H 0.04 0.06 0.27 -0.55 8.28 8.10 1xrbA1 THR 43 HA 0.07 0.39 0.98 -0.75 4.39 5.07 1xrbA1 THR 43 HB 0.03 -0.11 0.07 -0.04 4.32 4.27 1xrbA1 THR 43 HG23 0.05 0.01 -0.13 -0.04 1.22 1.11 1xrbA1 TYR 44 H 0.16 0.57 0.39 -0.55 8.29 8.87 1xrbA1 TYR 44 HA -0.01 0.26 1.02 -0.75 4.56 5.08 1xrbA1 TYR 44 HB2 -0.00 -0.00 -0.10 -0.04 3.06 2.92 1xrbA1 TYR 44 HB3 0.01 -0.02 0.20 -0.04 2.98 3.13 1xrbA1 TYR 44 HD2 0.00 -0.04 -0.20 -0.04 7.15 6.87 1xrbA1 TYR 44 HE2 -0.00 -0.02 -0.10 -0.04 6.85 6.69 1xrbA1 VAL 45 H -0.31 0.64 0.38 -0.55 8.24 8.41 1xrbA1 VAL 45 HA 0.04 0.19 1.05 -0.75 4.13 4.66 1xrbA1 VAL 45 HB -0.21 -0.06 -0.07 -0.04 2.12 1.74 1xrbA1 VAL 45 HG13 -0.14 0.02 -0.02 -0.04 0.97 0.79 1xrbA1 VAL 45 HG23 -0.10 -0.00 -0.08 -0.04 0.95 0.73 1xrbA1 LYS 46 H 0.06 0.41 0.30 -0.55 8.42 8.63 1xrbA1 LYS 46 HA -0.06 0.32 0.88 -0.75 4.32 4.71 1xrbA1 LYS 46 HB2 0.20 -0.03 -0.19 -0.04 1.87 1.81 1xrbA1 LYS 46 HB3 0.12 -0.07 -0.16 -0.04 1.79 1.64 1xrbA1 LYS 46 HG2 -0.00 0.24 0.22 -0.04 1.46 1.88 1xrbA1 LYS 46 HG3 0.17 -0.01 -0.02 -0.04 1.46 1.56 1xrbA1 LYS 46 HD2 0.08 -0.00 0.01 -0.04 1.69 1.74 1xrbA1 LYS 46 HD3 0.05 -0.25 0.16 -0.04 1.68 1.59 1xrbA1 LYS 46 HE2 0.01 0.19 0.05 -0.04 2.99 3.19 1xrbA1 LYS 46 HE3 0.06 -0.02 -0.00 -0.04 2.99 2.99 1xrbA1 THR 47 H 0.04 0.18 0.22 -0.55 8.28 8.18 1xrbA1 THR 47 HA 0.10 0.12 -0.10 -0.75 4.39 3.75 1xrbA1 THR 47 HB 0.06 0.07 -0.03 -0.04 4.32 4.38 1xrbA1 THR 47 HG23 0.02 0.04 0.23 -0.04 1.22 1.47 1xrbA1 GLY 48 H 0.11 0.03 -0.17 -0.55 8.43 7.87 1xrbA1 GLY 48 HA2 0.04 0.24 0.55 -0.51 4.01 4.34 1xrbA1 GLY 48 HA3 0.05 -0.00 0.26 -0.51 4.01 3.81 1xrbA1 VAL 50 H 0.12 0.61 0.22 -0.55 8.24 8.64 1xrbA1 VAL 50 HA 0.13 -0.03 0.40 -0.75 4.13 3.87 1xrbA1 VAL 50 HB 0.12 0.01 0.19 -0.04 2.12 2.40 1xrbA1 VAL 50 HG13 0.09 -0.03 -0.13 -0.04 0.97 0.86 1xrbA1 VAL 50 HG23 0.27 -0.01 -0.09 -0.04 0.95 1.09 1xrbA1 LEU 51 H 0.13 0.57 0.33 -0.55 8.37 8.86 1xrbA1 LEU 51 HA 0.05 0.18 0.96 -0.75 4.35 4.78 1xrbA1 LEU 51 HB2 0.04 -0.01 0.02 -0.04 1.64 1.66 1xrbA1 LEU 51 HB3 0.05 -0.07 0.14 -0.04 1.64 1.72 1xrbA1 LEU 51 HG -0.01 0.00 -0.07 -0.04 1.64 1.52 1xrbA1 LEU 51 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.67 1xrbA1 LEU 51 HD23 -0.01 0.02 -0.29 -0.04 0.89 0.57 1xrbA1 VAL 52 H 0.04 0.80 0.32 -0.55 8.24 8.85 1xrbA1 VAL 52 HA 0.04 0.19 0.91 -0.75 4.13 4.52 1xrbA1 VAL 52 HB 0.05 -0.01 -0.13 -0.04 2.12 1.99 1xrbA1 VAL 52 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.86 1xrbA1 VAL 52 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.75 1xrbA1 GLY 53 H 0.02 0.73 0.29 -0.55 8.43 8.93 1xrbA1 GLY 53 HA2 0.01 -0.05 0.48 -0.51 4.01 3.93 1xrbA1 GLY 53 HA3 0.00 0.06 0.29 -0.51 4.01 3.85 1xrbA1 GLY 54 H -0.00 0.52 0.32 -0.55 8.43 8.72 1xrbA1 GLY 54 HA2 -0.01 0.05 0.44 -0.51 4.01 3.99 1xrbA1 GLY 54 HA3 -0.01 0.12 0.71 -0.51 4.01 4.32 1xrbA1 GLU 55 H -0.02 0.28 0.31 -0.55 8.60 8.62 1xrbA1 GLU 55 HA -0.02 0.24 0.74 -0.75 4.29 4.49 1xrbA1 GLU 55 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.09 1xrbA1 GLU 55 HB3 -0.03 0.07 0.09 -0.04 1.99 2.09 1xrbA1 GLU 55 HG2 -0.02 -0.08 -0.02 -0.04 2.34 2.18 1xrbA1 GLU 55 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 1xrbA1 ILE 56 H -0.04 0.74 0.33 -0.55 8.25 8.73 1xrbA1 ILE 56 HA -0.05 0.19 1.01 -0.75 4.18 4.58 1xrbA1 ILE 56 HB -0.06 0.04 -0.04 -0.04 1.89 1.79 1xrbA1 ILE 56 HG12 -0.06 -0.02 -0.14 -0.04 1.49 1.23 1xrbA1 ILE 56 HG13 -0.10 0.00 -0.11 -0.04 1.21 0.95 1xrbA1 ILE 56 HG23 -0.03 -0.04 -0.28 -0.04 0.93 0.54 1xrbA1 ILE 56 HD13 -0.09 -0.00 -0.15 -0.04 0.88 0.59 1xrbA1 THR 57 H -0.05 0.74 0.24 -0.55 8.28 8.66 1xrbA1 THR 57 HA -0.07 0.26 1.09 -0.75 4.39 4.92 1xrbA1 THR 57 HB -0.04 -0.07 0.26 -0.04 4.32 4.43 1xrbA1 THR 57 HG23 -0.04 -0.02 -0.21 -0.04 1.22 0.91 1xrbA1 THR 58 H -0.12 0.78 0.35 -0.55 8.28 8.75 1xrbA1 THR 58 HA -0.08 0.08 0.79 -0.75 4.39 4.43 1xrbA1 THR 58 HB -0.08 0.06 -0.37 -0.04 4.32 3.90 1xrbA1 THR 58 HG23 -0.17 0.04 -0.25 -0.04 1.22 0.80 1xrbA1 SER 59 H -0.09 0.10 0.19 -0.55 8.46 8.12 1xrbA1 SER 59 HA -0.20 0.22 0.92 -0.75 4.49 4.68 1xrbA1 SER 59 HB2 -0.03 0.02 0.11 -0.04 3.95 4.00 1xrbA1 SER 59 HB3 -0.05 0.02 0.10 -0.04 3.93 3.96 1xrbA1 ALA 60 H -0.13 -0.07 0.00 -0.55 8.40 7.65 1xrbA1 ALA 60 HA -0.03 0.07 0.28 -0.75 4.34 3.91 1xrbA1 ALA 60 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.33 1xrbA1 TRP 61 H 0.16 0.25 0.18 -0.55 7.97 8.02 1xrbA1 TRP 61 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.14 1xrbA1 TRP 61 HA 0.01 0.18 0.86 -0.75 4.62 4.92 1xrbA1 TRP 61 HB2 0.01 -0.02 0.15 -0.04 3.23 3.33 1xrbA1 TRP 61 HB3 0.01 -0.04 -0.01 -0.04 3.23 3.16 1xrbA1 TRP 61 HD1 0.01 -0.03 -0.02 -0.04 7.22 7.14 1xrbA1 TRP 61 HE3 0.01 -0.05 0.06 -0.04 7.59 7.57 1xrbA1 TRP 61 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 1xrbA1 TRP 61 HZ3 0.01 -0.04 0.02 -0.04 7.13 7.07 1xrbA1 TRP 61 HH2 0.00 -0.03 0.00 -0.04 7.19 7.13 1xrbA1 VAL 62 H 0.23 0.30 0.12 -0.55 8.24 8.35 1xrbA1 VAL 62 HA 0.12 0.22 0.83 -0.75 4.13 4.55 1xrbA1 VAL 62 HB 0.07 -0.05 -0.12 -0.04 2.12 1.98 1xrbA1 VAL 62 HG13 0.06 0.01 -0.33 -0.04 0.97 0.67 1xrbA1 VAL 62 HG23 0.04 -0.00 -0.22 -0.04 0.95 0.72 1xrbA1 ASP 63 H 0.08 0.24 0.08 -0.55 8.40 8.25 1xrbA1 ASP 63 HA 0.08 0.20 0.97 -0.75 4.63 5.14 1xrbA1 ASP 63 HB2 0.06 0.14 0.02 -0.04 2.71 2.88 1xrbA1 ASP 63 HB3 0.05 0.01 0.20 -0.04 2.70 2.92 1xrbA1 ILE 64 H 0.07 0.32 0.09 -0.55 8.25 8.18 1xrbA1 ILE 64 HA 0.05 0.09 0.26 -0.75 4.18 3.83 1xrbA1 ILE 64 HB 0.05 0.04 0.07 -0.04 1.89 2.01 1xrbA1 ILE 64 HG12 0.04 0.00 -0.15 -0.04 1.49 1.34 1xrbA1 ILE 64 HG13 0.05 0.02 -0.16 -0.04 1.21 1.08 1xrbA1 ILE 64 HG23 0.04 0.02 -0.12 -0.04 0.93 0.83 1xrbA1 ILE 64 HD13 0.03 0.02 -0.12 -0.04 0.88 0.77 1xrbA1 GLU 65 H 0.05 0.04 -0.27 -0.55 8.60 7.87 1xrbA1 GLU 65 HA 0.04 0.11 0.18 -0.75 4.29 3.87 1xrbA1 GLU 65 HB2 0.03 -0.05 0.10 -0.04 2.09 2.14 1xrbA1 GLU 65 HB3 0.03 0.07 -0.02 -0.04 1.99 2.03 1xrbA1 GLU 65 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 1xrbA1 GLU 65 HG3 0.03 0.01 0.02 -0.04 2.34 2.37 1xrbA1 GLU 66 H 0.04 -0.03 -0.28 -0.55 8.60 7.78 1xrbA1 GLU 66 HA 0.03 0.11 0.14 -0.75 4.29 3.82 1xrbA1 GLU 66 HB2 0.03 -0.03 0.09 -0.04 2.09 2.14 1xrbA1 GLU 66 HB3 0.04 0.02 0.15 -0.04 1.99 2.16 1xrbA1 GLU 66 HG2 0.03 0.02 -0.13 -0.04 2.34 2.22 1xrbA1 GLU 66 HG3 0.03 0.03 0.00 -0.04 2.34 2.36 1xrbA1 ILE 67 H 0.05 0.61 -0.01 -0.55 8.25 8.35 1xrbA1 ILE 67 HA 0.05 0.01 0.27 -0.75 4.18 3.75 1xrbA1 ILE 67 HB 0.05 0.03 0.02 -0.04 1.89 1.95 1xrbA1 ILE 67 HG12 0.05 0.03 -0.00 -0.04 1.49 1.52 1xrbA1 ILE 67 HG13 0.05 -0.05 0.08 -0.04 1.21 1.26 1xrbA1 ILE 67 HG23 0.05 0.00 -0.27 -0.04 0.93 0.67 1xrbA1 ILE 67 HD13 0.05 -0.02 -0.18 -0.04 0.88 0.68 1xrbA1 THR 68 H 0.05 0.56 -0.37 -0.55 8.28 7.97 1xrbA1 THR 68 HA 0.07 -0.06 0.33 -0.75 4.39 3.97 1xrbA1 THR 68 HB 0.06 0.23 0.19 -0.04 4.32 4.75 1xrbA1 THR 68 HG23 0.09 -0.02 -0.11 -0.04 1.22 1.14 1xrbA1 ARG 69 H 0.05 0.63 -0.00 -0.55 8.46 8.59 1xrbA1 ARG 69 HA 0.08 0.01 0.13 -0.75 4.34 3.81 1xrbA1 ARG 69 HB2 0.04 -0.01 0.07 -0.04 1.90 1.95 1xrbA1 ARG 69 HB3 0.04 0.00 0.03 -0.04 1.80 1.83 1xrbA1 ARG 69 HG2 0.04 -0.01 0.03 -0.04 1.67 1.68 1xrbA1 ARG 69 HG3 0.04 0.13 0.05 -0.04 1.67 1.85 1xrbA1 ARG 69 HD2 0.02 -0.12 -0.02 -0.04 3.22 3.06 1xrbA1 ARG 69 HD3 0.01 0.23 0.12 -0.04 3.22 3.54 1xrbA1 ASN 70 H 0.05 0.54 -0.21 -0.55 8.53 8.36 1xrbA1 ASN 70 HD21 0.03 -0.02 -0.07 -0.04 7.03 6.93 1xrbA1 ASN 70 HD22 0.03 0.01 -0.12 -0.04 7.74 7.63 1xrbA1 ASN 70 HA 0.05 0.07 0.42 -0.75 4.76 4.55 1xrbA1 ASN 70 HB2 0.04 0.05 0.07 -0.04 2.88 3.00 1xrbA1 ASN 70 HB3 0.04 -0.02 0.04 -0.04 2.79 2.81 1xrbA1 THR 71 H 0.06 0.55 -0.08 -0.55 8.28 8.26 1xrbA1 THR 71 HA 0.06 0.02 0.32 -0.75 4.39 4.03 1xrbA1 THR 71 HB 0.07 0.12 0.12 -0.04 4.32 4.59 1xrbA1 THR 71 HG23 0.06 -0.04 -0.19 -0.04 1.22 1.02 1xrbA1 VAL 72 H 0.10 0.59 -0.17 -0.55 8.24 8.21 1xrbA1 VAL 72 HA 0.16 -0.03 0.39 -0.75 4.13 3.91 1xrbA1 VAL 72 HB 0.17 0.13 0.10 -0.04 2.12 2.49 1xrbA1 VAL 72 HG13 0.40 -0.01 -0.04 -0.04 0.97 1.28 1xrbA1 VAL 72 HG23 0.19 -0.00 -0.04 -0.04 0.95 1.05 1xrbA1 ARG 73 H 0.09 0.43 -0.37 -0.55 8.46 8.06 1xrbA1 ARG 73 HA 0.08 -0.02 0.43 -0.75 4.34 4.08 1xrbA1 ARG 73 HB2 0.06 0.22 0.15 -0.04 1.90 2.29 1xrbA1 ARG 73 HB3 0.04 0.06 0.05 -0.04 1.80 1.92 1xrbA1 ARG 73 HG2 0.03 0.02 -0.03 -0.04 1.67 1.65 1xrbA1 ARG 73 HG3 0.05 -0.08 -0.01 -0.04 1.67 1.58 1xrbA1 ARG 73 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 1xrbA1 ARG 73 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1xrbA1 GLU 74 H 0.05 0.50 -0.01 -0.55 8.60 8.60 1xrbA1 GLU 74 HA 0.02 0.08 0.46 -0.75 4.29 4.10 1xrbA1 GLU 74 HB2 0.05 0.02 0.07 -0.04 2.09 2.18 1xrbA1 GLU 74 HB3 0.04 -0.00 -0.05 -0.04 1.99 1.93 1xrbA1 GLU 74 HG2 0.03 -0.01 -0.00 -0.04 2.34 2.32 1xrbA1 GLU 74 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 1xrbA1 ILE 75 H 0.06 0.31 -0.25 -0.55 8.25 7.82 1xrbA1 ILE 75 HA 0.02 0.03 0.47 -0.75 4.18 3.95 1xrbA1 ILE 75 HB 0.14 0.08 0.09 -0.04 1.89 2.16 1xrbA1 ILE 75 HG12 0.06 -0.06 -0.01 -0.04 1.49 1.45 1xrbA1 ILE 75 HG13 0.08 0.30 0.08 -0.04 1.21 1.63 1xrbA1 ILE 75 HG23 0.05 -0.04 -0.20 -0.04 0.93 0.70 1xrbA1 ILE 75 HD13 0.09 -0.08 -0.04 -0.04 0.88 0.82 1xrbA1 GLY 76 H 0.04 0.26 -0.17 -0.55 8.43 8.01 1xrbA1 GLY 76 HA2 -0.02 0.17 0.11 -0.51 4.01 3.77 1xrbA1 GLY 76 HA3 -0.11 0.20 0.57 -0.51 4.01 4.16 1xrbA1 TYR 77 H 0.18 0.37 0.12 -0.55 8.29 8.41 1xrbA1 TYR 77 HA 0.10 0.08 0.69 -0.75 4.56 4.68 1xrbA1 TYR 77 HB2 0.21 0.01 0.18 -0.04 3.06 3.41 1xrbA1 TYR 77 HB3 0.32 0.08 0.02 -0.04 2.98 3.35 1xrbA1 TYR 77 HD2 0.08 0.02 0.03 -0.04 7.15 7.23 1xrbA1 TYR 77 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 1xrbA1 VAL 78 H 0.17 0.26 0.30 -0.55 8.24 8.42 1xrbA1 VAL 78 HA 0.09 -0.09 0.70 -0.75 4.13 4.08 1xrbA1 VAL 78 HB 0.05 0.22 -0.03 -0.04 2.12 2.32 1xrbA1 VAL 78 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 1xrbA1 VAL 78 HG23 0.05 -0.02 -0.34 -0.04 0.95 0.60 1xrbA1 HIS 79 H 0.19 0.35 0.11 -0.55 8.41 8.52 1xrbA1 HIS 79 HA 0.02 0.13 0.76 -0.75 4.63 4.79 1xrbA1 HIS 79 HB2 0.03 0.11 -0.33 -0.04 3.26 3.04 1xrbA1 HIS 79 HB3 0.04 -0.02 -0.11 -0.04 3.20 3.08 1xrbA1 HIS 79 HD2 0.01 -0.04 0.18 -0.04 6.97 7.07 1xrbA1 HIS 79 HE1 0.01 0.03 0.01 -0.04 7.75 7.76 1xrbA1 SER 80 H -0.00 0.19 0.06 -0.55 8.46 8.17 1xrbA1 SER 80 HA -0.00 0.06 0.02 -0.75 4.49 3.82 1xrbA1 SER 80 HB2 -0.06 0.07 0.00 -0.04 3.95 3.92 1xrbA1 SER 80 HB3 -0.04 0.03 0.03 -0.04 3.93 3.92 1xrbA1 ASP 81 H -0.40 0.05 -0.21 -0.55 8.40 7.29 1xrbA1 ASP 81 HA -0.05 0.13 0.09 -0.75 4.63 4.05 1xrbA1 ASP 81 HB2 -0.03 0.06 0.09 -0.04 2.71 2.79 1xrbA1 ASP 81 HB3 -0.10 0.00 0.03 -0.04 2.70 2.59 1xrbA1 GLY 83 H 0.09 0.58 0.07 -0.55 8.43 8.62 1xrbA1 GLY 83 HA2 0.07 -0.07 0.27 -0.51 4.01 3.77 1xrbA1 GLY 83 HA3 0.08 0.01 0.30 -0.51 4.01 3.89 1xrbA1 PHE 84 H 0.22 0.32 0.13 -0.55 8.34 8.46 1xrbA1 PHE 84 HA -0.02 0.15 0.80 -0.75 4.62 4.79 1xrbA1 PHE 84 HB2 -0.25 0.01 -0.47 -0.04 3.15 2.40 1xrbA1 PHE 84 HB3 -0.28 -0.05 -0.03 -0.04 3.06 2.66 1xrbA1 PHE 84 HD2 -0.05 0.11 -0.10 -0.04 7.28 7.20 1xrbA1 PHE 84 HE2 -0.01 0.02 -0.17 -0.04 7.38 7.18 1xrbA1 PHE 84 HZ -0.01 0.03 -0.18 -0.04 7.32 7.12 1xrbA1 ASP 85 H -0.39 0.25 0.04 -0.55 8.40 7.74 1xrbA1 ASP 85 HA 0.08 0.24 0.60 -0.75 4.63 4.80 1xrbA1 ASP 85 HB2 0.04 -0.07 -0.40 -0.04 2.71 2.24 1xrbA1 ASP 85 HB3 -0.08 0.02 -0.00 -0.04 2.70 2.60 1xrbA1 ALA 86 H 0.09 0.73 0.24 -0.55 8.40 8.92 1xrbA1 ALA 86 HA 0.06 0.01 0.20 -0.75 4.34 3.85 1xrbA1 ALA 86 HB3 0.09 0.05 -0.03 -0.04 1.41 1.49 1xrbA1 ASN 87 H -0.00 -0.03 -0.47 -0.55 8.53 7.48 1xrbA1 ASN 87 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 1xrbA1 ASN 87 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1xrbA1 ASN 87 HA 0.00 0.19 0.52 -0.75 4.76 4.71 1xrbA1 ASN 87 HB2 0.00 -0.03 -0.02 -0.04 2.88 2.79 1xrbA1 ASN 87 HB3 0.00 0.02 0.08 -0.04 2.79 2.85 1xrbA1 SER 88 H -0.08 0.12 -0.18 -0.55 8.46 7.78 1xrbA1 SER 88 HA -0.04 0.28 1.02 -0.75 4.49 4.99 1xrbA1 SER 88 HB2 -0.04 -0.01 0.07 -0.04 3.95 3.94 1xrbA1 SER 88 HB3 -0.02 0.01 -0.13 -0.04 3.93 3.75 1xrbA1 CYS 89 H -0.21 0.36 0.09 -0.55 8.50 8.19 1xrbA1 CYS 89 HA -0.19 0.05 0.51 -0.75 4.58 4.19 1xrbA1 CYS 89 HB2 -0.27 0.11 0.01 -0.04 2.97 2.77 1xrbA1 CYS 89 HB3 -0.92 -0.12 0.08 -0.04 2.97 1.97 1xrbA1 ALA 90 H -0.04 0.60 0.38 -0.55 8.40 8.80 1xrbA1 ALA 90 HA -0.00 0.09 0.71 -0.75 4.34 4.38 1xrbA1 ALA 90 HB3 0.01 -0.02 0.07 -0.04 1.41 1.44 1xrbA1 VAL 91 H 0.02 0.24 0.21 -0.55 8.24 8.16 1xrbA1 VAL 91 HA 0.06 0.33 0.95 -0.75 4.13 4.72 1xrbA1 VAL 91 HB 0.03 -0.08 0.11 -0.04 2.12 2.14 1xrbA1 VAL 91 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 1xrbA1 VAL 91 HG23 0.04 0.05 -0.18 -0.04 0.95 0.82 1xrbA1 LEU 92 H 0.05 0.58 0.34 -0.55 8.37 8.79 1xrbA1 LEU 92 HA 0.02 0.17 0.92 -0.75 4.35 4.72 1xrbA1 LEU 92 HB2 0.02 -0.05 0.09 -0.04 1.64 1.66 1xrbA1 LEU 92 HB3 0.01 0.05 -0.00 -0.04 1.64 1.65 1xrbA1 LEU 92 HG 0.02 0.08 -0.04 -0.04 1.64 1.66 1xrbA1 LEU 92 HD13 0.03 -0.02 -0.27 -0.04 0.93 0.63 1xrbA1 LEU 92 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1xrbA1 SER 93 H 0.02 0.19 0.18 -0.55 8.46 8.31 1xrbA1 SER 93 HA 0.02 0.50 1.33 -0.75 4.49 5.59 1xrbA1 SER 93 HB2 0.03 -0.01 0.06 -0.04 3.95 3.99 1xrbA1 SER 93 HB3 0.03 0.01 0.11 -0.04 3.93 4.04 1xrbA1 ALA 94 H 0.01 0.58 0.29 -0.55 8.40 8.73 1xrbA1 ALA 94 HA 0.01 0.18 0.47 -0.75 4.34 4.24 1xrbA1 ALA 94 HB3 -0.00 0.01 0.13 -0.04 1.41 1.50 1xrbA1 ILE 95 H 0.01 0.22 -0.03 -0.55 8.25 7.90 1xrbA1 ILE 95 HA -0.00 0.20 0.80 -0.75 4.18 4.42 1xrbA1 ILE 95 HB 0.01 -0.05 0.08 -0.04 1.89 1.89 1xrbA1 ILE 95 HG12 0.01 -0.09 -0.32 -0.04 1.49 1.04 1xrbA1 ILE 95 HG13 0.02 -0.02 -0.17 -0.04 1.21 1.00 1xrbA1 ILE 95 HG23 -0.01 0.01 -0.30 -0.04 0.93 0.58 1xrbA1 ILE 95 HD13 -0.00 0.01 -0.26 -0.04 0.88 0.58 1xrbA1 GLY 96 H -0.02 0.61 0.41 -0.55 8.43 8.89 1xrbA1 GLY 96 HA2 -0.01 0.10 0.83 -0.51 4.01 4.43 1xrbA1 GLY 96 HA3 -0.01 0.03 0.39 -0.51 4.01 3.90 1xrbA1 LYS 97 H -0.03 0.18 0.22 -0.55 8.42 8.23 1xrbA1 LYS 97 HA -0.07 0.27 0.94 -0.75 4.32 4.71 1xrbA1 LYS 97 HB2 -0.09 -0.05 0.00 -0.04 1.87 1.69 1xrbA1 LYS 97 HB3 -0.08 -0.03 0.09 -0.04 1.79 1.72 1xrbA1 LYS 97 HG2 -0.18 0.11 -0.11 -0.04 1.46 1.24 1xrbA1 LYS 97 HG3 -0.20 -0.04 0.01 -0.04 1.46 1.20 1xrbA1 LYS 97 HD2 -0.36 -0.08 -0.03 -0.04 1.69 1.18 1xrbA1 LYS 97 HD3 -0.34 -0.05 -0.05 -0.04 1.68 1.20 1xrbA1 LYS 97 HE2 -0.60 0.01 -0.11 -0.04 2.99 2.25 1xrbA1 LYS 97 HE3 -1.60 -0.05 -0.05 -0.04 2.99 1.25 1xrbA1 GLN 98 H -0.07 0.71 0.54 -0.55 8.47 9.11 1xrbA1 GLN 98 HE21 -0.03 -0.02 -0.20 -0.04 6.97 6.68 1xrbA1 GLN 98 HE22 -0.02 0.04 -0.28 -0.04 7.69 7.39 1xrbA1 GLN 98 HA -0.04 0.14 0.58 -0.75 4.36 4.29 1xrbA1 GLN 98 HB2 -0.04 -0.05 0.01 -0.04 2.15 2.03 1xrbA1 GLN 98 HB3 -0.03 0.03 0.07 -0.04 2.02 2.04 1xrbA1 GLN 98 HG2 -0.02 -0.02 -0.04 -0.04 2.40 2.27 1xrbA1 GLN 98 HG3 -0.03 0.08 -0.00 -0.04 2.39 2.40 1xrbA1 SER 99 H -0.04 0.24 0.12 -0.55 8.46 8.24 1xrbA1 SER 99 HA -0.08 0.27 0.71 -0.75 4.49 4.63 1xrbA1 SER 99 HB2 -0.03 -0.06 0.07 -0.04 3.95 3.90 1xrbA1 SER 99 HB3 -0.04 0.07 0.04 -0.04 3.93 3.96 1xrbA1 PRO 100 HA -0.02 -0.00 0.53 -0.51 4.44 4.44 1xrbA1 PRO 100 HB2 -0.02 0.08 -0.06 -0.04 2.28 2.25 1xrbA1 PRO 100 HB3 -0.03 0.04 -0.00 -0.04 2.02 1.99 1xrbA1 PRO 100 HG2 -0.03 0.04 0.01 -0.04 2.03 2.02 1xrbA1 PRO 100 HG3 -0.03 0.01 -0.05 -0.04 2.03 1.93 1xrbA1 PRO 100 HD2 -0.06 0.13 0.02 -0.04 3.68 3.73 1xrbA1 PRO 100 HD3 -0.06 0.11 -0.15 -0.04 3.65 3.51 1xrbA1 ASP 101 H -0.02 0.13 0.06 -0.55 8.40 8.02 1xrbA1 ASP 101 HA -0.01 0.16 0.08 -0.75 4.63 4.11 1xrbA1 ASP 101 HB2 -0.01 0.02 0.09 -0.04 2.71 2.76 1xrbA1 ASP 101 HB3 -0.01 0.02 0.04 -0.04 2.70 2.72 1xrbA1 ARG 108 HA -0.03 -0.06 0.13 -0.75 4.34 3.63 1xrbA1 ARG 108 HB2 -0.06 0.06 -0.15 -0.04 1.90 1.71 1xrbA1 ARG 108 HB3 -0.03 -0.11 -0.02 -0.04 1.80 1.60 1xrbA1 ARG 108 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 1xrbA1 ARG 108 HG3 -0.04 -0.01 0.00 -0.04 1.67 1.58 1xrbA1 ARG 108 HD2 -0.03 0.09 -0.27 -0.04 3.22 2.97 1xrbA1 ARG 108 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1xrbA1 ALA 109 H -0.02 0.04 0.07 -0.55 8.40 7.94 1xrbA1 ALA 109 HA -0.02 0.16 0.47 -0.75 4.34 4.20 1xrbA1 ALA 109 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1xrbA1 ASP 110 H -0.02 0.03 -0.07 -0.55 8.40 7.80 1xrbA1 ASP 110 HA -0.01 0.23 0.77 -0.75 4.63 4.87 1xrbA1 ASP 110 HB2 -0.01 0.04 0.05 -0.04 2.71 2.75 1xrbA1 ASP 110 HB3 -0.01 -0.07 0.08 -0.04 2.70 2.66 1xrbA1 PRO 111 HA -0.11 0.16 0.32 -0.51 4.44 4.30 1xrbA1 PRO 111 HB2 -0.00 -0.03 0.10 -0.04 2.28 2.31 1xrbA1 PRO 111 HB3 -0.05 0.06 0.05 -0.04 2.02 2.04 1xrbA1 PRO 111 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 1xrbA1 PRO 111 HG3 -0.04 0.11 0.03 -0.04 2.03 2.09 1xrbA1 PRO 111 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 1xrbA1 PRO 111 HD3 -0.02 0.40 0.15 -0.04 3.65 4.14 1xrbA1 LEU 112 H 0.00 0.09 -0.35 -0.55 8.37 7.57 1xrbA1 LEU 112 HA 0.08 0.03 -0.02 -0.75 4.35 3.69 1xrbA1 LEU 112 HB2 0.03 0.01 -0.03 -0.04 1.64 1.61 1xrbA1 LEU 112 HB3 0.06 -0.00 -0.02 -0.04 1.64 1.64 1xrbA1 LEU 112 HG 0.03 -0.06 0.01 -0.04 1.64 1.59 1xrbA1 LEU 112 HD13 0.04 0.02 -0.03 -0.04 0.93 0.92 1xrbA1 LEU 112 HD23 0.08 0.02 -0.18 -0.04 0.89 0.76 1xrbA1 GLU 113 H -0.02 0.32 -0.64 -0.55 8.60 7.72 1xrbA1 GLU 113 HA 0.02 0.06 0.31 -0.75 4.29 3.93 1xrbA1 GLU 113 HB2 -0.02 0.11 0.03 -0.04 2.09 2.17 1xrbA1 GLU 113 HB3 -0.00 -0.05 0.11 -0.04 1.99 2.01 1xrbA1 GLU 113 HG2 0.01 0.02 -0.10 -0.04 2.34 2.23 1xrbA1 GLU 113 HG3 0.00 -0.08 -0.06 -0.04 2.34 2.15 1xrbA1 GLN 114 H -0.09 0.50 -0.35 -0.55 8.47 7.98 1xrbA1 GLN 114 HE21 -0.31 -0.04 -0.03 -0.04 6.97 6.54 1xrbA1 GLN 114 HE22 -0.30 0.01 -0.02 -0.04 7.69 7.35 1xrbA1 GLN 114 HA -0.07 -0.03 0.44 -0.75 4.36 3.94 1xrbA1 GLN 114 HB2 -0.19 -0.01 0.07 -0.04 2.15 1.98 1xrbA1 GLN 114 HB3 -0.20 0.04 0.08 -0.04 2.02 1.90 1xrbA1 GLN 114 HG2 -0.50 0.27 0.15 -0.04 2.40 2.28 1xrbA1 GLN 114 HG3 -0.82 -0.05 -0.03 -0.04 2.39 1.45 1xrbA1 GLY 115 H -0.02 0.09 0.17 -0.55 8.43 8.12 1xrbA1 GLY 115 HA2 0.05 0.08 0.04 -0.51 4.01 3.66 1xrbA1 GLY 115 HA3 0.02 0.02 0.08 -0.51 4.01 3.62 1xrbA1 ALA 116 H 0.07 0.74 0.35 -0.55 8.40 9.01 1xrbA1 ALA 116 HA 0.01 0.04 0.45 -0.75 4.34 4.09 1xrbA1 ALA 116 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 1xrbA1 GLY 117 H -0.00 0.22 0.26 -0.55 8.43 8.37 1xrbA1 GLY 117 HA2 0.00 0.03 0.88 -0.51 4.01 4.41 1xrbA1 GLY 117 HA3 -0.00 0.05 0.40 -0.51 4.01 3.94 1xrbA1 ASP 118 H -0.00 0.10 0.02 -0.55 8.40 7.97 1xrbA1 ASP 118 HA -0.00 -0.05 0.32 -0.75 4.63 4.14 1xrbA1 ASP 118 HB2 -0.02 -0.02 0.05 -0.04 2.71 2.68 1xrbA1 ASP 118 HB3 -0.03 0.08 0.29 -0.04 2.70 3.00 1xrbA1 GLN 119 H 0.01 0.06 0.09 -0.55 8.47 8.08 1xrbA1 GLN 119 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 1xrbA1 GLN 119 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.62 1xrbA1 GLN 119 HA 0.07 0.17 0.43 -0.75 4.36 4.28 1xrbA1 GLN 119 HB2 0.04 0.13 0.27 -0.04 2.15 2.55 1xrbA1 GLN 119 HB3 0.03 -0.11 0.17 -0.04 2.02 2.06 1xrbA1 GLN 119 HG2 0.01 -0.06 0.03 -0.04 2.40 2.34 1xrbA1 GLN 119 HG3 0.02 0.02 -0.33 -0.04 2.39 2.06 1xrbA1 GLY 120 H 0.07 0.44 0.31 -0.55 8.43 8.70 1xrbA1 GLY 120 HA2 0.04 -0.00 0.25 -0.51 4.01 3.78 1xrbA1 GLY 120 HA3 0.05 0.19 0.77 -0.51 4.01 4.50 1xrbA1 LEU 121 H 0.04 0.21 0.11 -0.55 8.37 8.19 1xrbA1 LEU 121 HA -0.03 0.41 0.84 -0.75 4.35 4.82 1xrbA1 LEU 121 HB2 -0.13 0.06 0.07 -0.04 1.64 1.59 1xrbA1 LEU 121 HB3 -0.06 0.06 -0.00 -0.04 1.64 1.60 1xrbA1 LEU 121 HG 0.08 -0.14 0.13 -0.04 1.64 1.67 1xrbA1 LEU 121 HD13 0.14 0.03 -0.03 -0.04 0.93 1.03 1xrbA1 LEU 121 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 1xrbA1 PHE 123 H 0.22 0.22 0.15 -0.55 8.34 8.38 1xrbA1 PHE 123 HA 0.03 0.18 0.48 -0.75 4.62 4.56 1xrbA1 PHE 123 HB2 0.05 -0.02 -0.11 -0.04 3.15 3.03 1xrbA1 PHE 123 HB3 0.07 0.03 -0.19 -0.04 3.06 2.92 1xrbA1 PHE 123 HD2 0.02 -0.02 -0.33 -0.04 7.28 6.91 1xrbA1 PHE 123 HE2 0.02 0.01 -0.19 -0.04 7.38 7.18 1xrbA1 PHE 123 HZ 0.02 0.02 -0.10 -0.04 7.32 7.22 1xrbA1 GLY 124 H 0.18 0.44 0.34 -0.55 8.43 8.85 1xrbA1 GLY 124 HA2 0.27 0.23 0.90 -0.51 4.01 4.90 1xrbA1 GLY 124 HA3 0.08 0.01 0.02 -0.51 4.01 3.61 1xrbA1 TYR 125 H -0.00 0.30 0.23 -0.55 8.29 8.27 1xrbA1 TYR 125 HA -0.13 0.31 0.96 -0.75 4.56 4.94 1xrbA1 TYR 125 HB2 -0.51 -0.08 -0.18 -0.04 3.06 2.25 1xrbA1 TYR 125 HB3 -1.31 -0.01 0.03 -0.04 2.98 1.65 1xrbA1 TYR 125 HD2 -0.05 -0.03 -0.07 -0.04 7.15 6.95 1xrbA1 TYR 125 HE2 0.03 -0.06 -0.12 -0.04 6.85 6.66 1xrbA1 ALA 126 H -0.57 0.53 0.41 -0.55 8.40 8.22 1xrbA1 ALA 126 HA 0.01 0.31 0.35 -0.75 4.34 4.25 1xrbA1 ALA 126 HB3 -0.08 0.02 -0.06 -0.04 1.41 1.26 1xrbA1 THR 127 H -0.03 0.68 0.25 -0.55 8.28 8.64 1xrbA1 THR 127 HA -0.15 0.18 0.83 -0.75 4.39 4.50 1xrbA1 THR 127 HB -0.12 0.08 -0.03 -0.04 4.32 4.21 1xrbA1 THR 127 HG23 0.15 -0.02 -0.43 -0.04 1.22 0.88 1xrbA1 ASN 128 H -0.02 0.54 0.32 -0.55 8.53 8.82 1xrbA1 ASN 128 HD21 0.01 -0.06 0.08 -0.04 7.03 7.02 1xrbA1 ASN 128 HD22 0.00 0.08 0.12 -0.04 7.74 7.90 1xrbA1 ASN 128 HA 0.02 0.17 0.52 -0.75 4.76 4.71 1xrbA1 ASN 128 HB2 0.02 0.00 0.18 -0.04 2.88 3.04 1xrbA1 ASN 128 HB3 0.00 0.09 0.17 -0.04 2.79 3.01 1xrbA1 GLU 129 H 0.04 0.03 -0.39 -0.55 8.60 7.72 1xrbA1 GLU 129 HA 0.06 0.14 0.32 -0.75 4.29 4.05 1xrbA1 GLU 129 HB2 0.01 -0.02 0.16 -0.04 2.09 2.19 1xrbA1 GLU 129 HB3 0.03 0.08 0.10 -0.04 1.99 2.16 1xrbA1 GLU 129 HG2 0.06 0.03 -0.07 -0.04 2.34 2.31 1xrbA1 GLU 129 HG3 0.04 -0.08 -0.13 -0.04 2.34 2.12 1xrbA1 THR 130 H 0.07 0.23 -0.38 -0.55 8.28 7.66 1xrbA1 THR 130 HA 0.14 0.30 0.87 -0.75 4.39 4.94 1xrbA1 THR 130 HB 0.11 -0.09 0.07 -0.04 4.32 4.37 1xrbA1 THR 130 HG23 0.16 0.00 -0.21 -0.04 1.22 1.13 1xrbA1 ASP 131 H 0.10 0.17 0.12 -0.55 8.40 8.24 1xrbA1 ASP 131 HA 0.04 0.11 0.38 -0.75 4.63 4.42 1xrbA1 ASP 131 HB2 0.04 0.06 0.08 -0.04 2.71 2.85 1xrbA1 ASP 131 HB3 0.04 0.04 0.15 -0.04 2.70 2.90 1xrbA1 VAL 132 H 0.06 0.04 -0.22 -0.55 8.24 7.57 1xrbA1 VAL 132 HA 0.04 0.17 0.28 -0.75 4.13 3.87 1xrbA1 VAL 132 HB 0.08 -0.00 0.19 -0.04 2.12 2.34 1xrbA1 VAL 132 HG13 0.03 0.02 0.02 -0.04 0.97 1.00 1xrbA1 VAL 132 HG23 0.07 -0.01 -0.03 -0.04 0.95 0.94 1xrbA1 LEU 133 H 0.06 0.52 -0.66 -0.55 8.37 7.75 1xrbA1 LEU 133 HA 0.05 0.23 0.32 -0.75 4.35 4.20 1xrbA1 LEU 133 HB2 0.06 0.23 -0.28 -0.04 1.64 1.61 1xrbA1 LEU 133 HB3 0.03 -0.18 0.16 -0.04 1.64 1.62 1xrbA1 LEU 133 HG 0.01 0.01 -0.05 -0.04 1.64 1.57 1xrbA1 LEU 133 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 1xrbA1 LEU 133 HD23 0.02 0.04 -0.04 -0.04 0.89 0.87 1xrbA1 PRO 135 HA 0.05 -0.09 0.14 -0.51 4.44 4.02 1xrbA1 PRO 135 HB2 0.02 -0.12 -0.06 -0.04 2.28 2.08 1xrbA1 PRO 135 HB3 -0.07 0.01 -0.04 -0.04 2.02 1.88 1xrbA1 PRO 135 HG2 0.00 0.07 0.02 -0.04 2.03 2.09 1xrbA1 PRO 135 HG3 0.15 -0.00 -0.01 -0.04 2.03 2.13 1xrbA1 PRO 135 HD2 0.29 0.00 -0.01 -0.04 3.68 3.92 1xrbA1 PRO 135 HD3 0.35 0.09 0.42 -0.04 3.65 4.46 1xrbA1 ALA 136 H -0.08 0.14 -0.02 -0.55 8.40 7.89 1xrbA1 ALA 136 HA 0.05 0.07 0.36 -0.75 4.34 4.07 1xrbA1 ALA 136 HB3 -0.45 0.04 0.05 -0.04 1.41 1.01 1xrbA1 PRO 137 HA 0.18 0.07 0.30 -0.51 4.44 4.48 1xrbA1 PRO 137 HB2 0.12 -0.04 -0.01 -0.04 2.28 2.31 1xrbA1 PRO 137 HB3 0.20 0.07 -0.07 -0.04 2.02 2.18 1xrbA1 PRO 137 HG2 0.11 0.09 -0.10 -0.04 2.03 2.08 1xrbA1 PRO 137 HG3 -0.10 0.05 -0.06 -0.04 2.03 1.87 1xrbA1 PRO 137 HD2 -0.12 0.08 -0.17 -0.04 3.68 3.42 1xrbA1 PRO 137 HD3 -0.48 0.08 0.02 -0.04 3.65 3.22 1xrbA1 ILE 138 H 0.05 0.20 -0.15 -0.55 8.25 7.79 1xrbA1 ILE 138 HA -0.06 0.01 0.37 -0.75 4.18 3.75 1xrbA1 ILE 138 HB 0.05 -0.04 -0.13 -0.04 1.89 1.73 1xrbA1 ILE 138 HG12 0.10 0.08 -0.07 -0.04 1.49 1.56 1xrbA1 ILE 138 HG13 -0.07 0.06 -0.16 -0.04 1.21 1.01 1xrbA1 ILE 138 HG23 0.12 -0.00 -0.12 -0.04 0.93 0.88 1xrbA1 ILE 138 HD13 -0.21 -0.01 0.07 -0.04 0.88 0.69 1xrbA1 THR 139 H 0.02 0.45 -0.31 -0.55 8.28 7.90 1xrbA1 THR 139 HA 0.06 0.10 0.46 -0.75 4.39 4.26 1xrbA1 THR 139 HB -0.24 0.05 0.06 -0.04 4.32 4.15 1xrbA1 THR 139 HG23 -0.18 -0.02 -0.03 -0.04 1.22 0.96 1xrbA1 TYR 140 H 0.04 0.56 -0.15 -0.55 8.29 8.19 1xrbA1 TYR 140 HA 0.19 0.09 0.50 -0.75 4.56 4.59 1xrbA1 TYR 140 HB2 0.40 0.08 0.15 -0.04 3.06 3.64 1xrbA1 TYR 140 HB3 0.25 -0.06 0.02 -0.04 2.98 3.15 1xrbA1 TYR 140 HD2 0.37 0.02 -0.01 -0.04 7.15 7.48 1xrbA1 TYR 140 HE2 0.36 0.04 0.03 -0.04 6.85 7.24 1xrbA1 ALA 141 H 0.13 0.65 -0.10 -0.55 8.40 8.53 1xrbA1 ALA 141 HA 0.14 -0.04 0.16 -0.75 4.34 3.85 1xrbA1 ALA 141 HB3 -0.00 0.00 -0.18 -0.04 1.41 1.19 1xrbA1 HIS 142 H 0.00 0.62 -0.19 -0.55 8.41 8.30 1xrbA1 HIS 142 HA 0.16 -0.08 0.38 -0.75 4.63 4.34 1xrbA1 HIS 142 HB2 0.07 0.15 0.18 -0.04 3.26 3.61 1xrbA1 HIS 142 HB3 0.13 0.00 0.06 -0.04 3.20 3.35 1xrbA1 HIS 142 HD2 0.16 -0.14 0.02 -0.04 6.97 6.96 1xrbA1 HIS 142 HE1 0.08 0.13 0.00 -0.04 7.75 7.91 1xrbA1 ARG 143 H 0.13 0.46 -0.29 -0.55 8.46 8.20 1xrbA1 ARG 143 HA 0.04 -0.02 0.22 -0.75 4.34 3.82 1xrbA1 ARG 143 HB2 0.01 0.35 0.25 -0.04 1.90 2.47 1xrbA1 ARG 143 HB3 0.17 0.00 0.07 -0.04 1.80 2.00 1xrbA1 ARG 143 HG2 0.09 0.02 0.04 -0.04 1.67 1.78 1xrbA1 ARG 143 HG3 0.03 -0.06 0.06 -0.04 1.67 1.65 1xrbA1 ARG 143 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.15 1xrbA1 ARG 143 HD3 -0.09 0.19 0.06 -0.04 3.22 3.34 1xrbA1 LEU 144 H 0.16 0.57 -0.24 -0.55 8.37 8.31 1xrbA1 LEU 144 HA 0.11 0.06 0.41 -0.75 4.35 4.17 1xrbA1 LEU 144 HB2 0.15 0.21 0.14 -0.04 1.64 2.11 1xrbA1 LEU 144 HB3 0.13 -0.06 -0.01 -0.04 1.64 1.66 1xrbA1 LEU 144 HG 0.14 -0.06 -0.04 -0.04 1.64 1.64 1xrbA1 LEU 144 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.93 1xrbA1 LEU 144 HD23 0.18 0.02 -0.09 -0.04 0.89 0.95 1xrbA1 VAL 145 H 0.15 0.53 -0.05 -0.55 8.24 8.32 1xrbA1 VAL 145 HA 0.12 0.00 0.25 -0.75 4.13 3.75 1xrbA1 VAL 145 HB 0.32 -0.09 -0.17 -0.04 2.12 2.14 1xrbA1 VAL 145 HG13 0.17 -0.04 -0.36 -0.04 0.97 0.70 1xrbA1 VAL 145 HG23 0.31 0.13 -0.08 -0.04 0.95 1.27 1xrbA1 GLN 146 H 0.02 0.68 -0.31 -0.55 8.47 8.31 1xrbA1 GLN 146 HE21 -0.08 0.06 -0.03 -0.04 6.97 6.87 1xrbA1 GLN 146 HE22 -0.60 -0.07 -0.01 -0.04 7.69 6.97 1xrbA1 GLN 146 HA -0.63 -0.04 0.40 -0.75 4.36 3.34 1xrbA1 GLN 146 HB2 -0.54 -0.02 0.02 -0.04 2.15 1.56 1xrbA1 GLN 146 HB3 -0.14 0.13 0.05 -0.04 2.02 2.01 1xrbA1 GLN 146 HG2 -0.18 0.03 -0.11 -0.04 2.40 2.09 1xrbA1 GLN 146 HG3 -0.43 -0.09 0.02 -0.04 2.39 1.86 1xrbA1 ARG 147 H -0.03 0.61 -0.12 -0.55 8.46 8.38 1xrbA1 ARG 147 HA -0.05 -0.01 0.43 -0.75 4.34 3.96 1xrbA1 ARG 147 HB2 0.03 0.22 0.24 -0.04 1.90 2.35 1xrbA1 ARG 147 HB3 0.01 -0.03 0.11 -0.04 1.80 1.85 1xrbA1 ARG 147 HG2 -0.00 -0.07 0.07 -0.04 1.67 1.63 1xrbA1 ARG 147 HG3 0.03 0.10 0.03 -0.04 1.67 1.79 1xrbA1 ARG 147 HD2 0.00 0.36 0.20 -0.04 3.22 3.75 1xrbA1 ARG 147 HD3 -0.02 -0.16 0.03 -0.04 3.22 3.03 1xrbA1 GLN 148 H 0.01 0.57 -0.21 -0.55 8.47 8.30 1xrbA1 GLN 148 HE21 0.02 0.17 -0.16 -0.04 6.97 6.96 1xrbA1 GLN 148 HE22 0.03 0.10 -0.42 -0.04 7.69 7.36 1xrbA1 GLN 148 HA -0.03 -0.03 0.15 -0.75 4.36 3.70 1xrbA1 GLN 148 HB2 0.05 0.01 0.05 -0.04 2.15 2.22 1xrbA1 GLN 148 HB3 0.05 0.16 0.12 -0.04 2.02 2.31 1xrbA1 GLN 148 HG2 -0.04 -0.04 -0.02 -0.04 2.40 2.26 1xrbA1 GLN 148 HG3 0.03 -0.09 -0.07 -0.04 2.39 2.22 1xrbA1 ALA 149 H -0.02 0.44 -0.21 -0.55 8.40 8.06 1xrbA1 ALA 149 HA -0.01 0.06 0.38 -0.75 4.34 4.01 1xrbA1 ALA 149 HB3 0.03 0.01 0.13 -0.04 1.41 1.53 1xrbA1 GLU 150 H -0.08 0.58 -0.18 -0.55 8.60 8.37 1xrbA1 GLU 150 HA -0.05 -0.03 0.22 -0.75 4.29 3.67 1xrbA1 GLU 150 HB2 -0.08 0.12 0.19 -0.04 2.09 2.27 1xrbA1 GLU 150 HB3 -0.06 0.07 0.29 -0.04 1.99 2.25 1xrbA1 GLU 150 HG2 -0.05 -0.04 -0.05 -0.04 2.34 2.16 1xrbA1 GLU 150 HG3 -0.05 -0.04 0.04 -0.04 2.34 2.24 1xrbA1 VAL 151 H -0.06 0.72 0.02 -0.55 8.24 8.37 1xrbA1 VAL 151 HA -0.07 -0.08 0.27 -0.75 4.13 3.50 1xrbA1 VAL 151 HB -0.07 0.27 0.03 -0.04 2.12 2.31 1xrbA1 VAL 151 HG13 -0.14 -0.03 -0.20 -0.04 0.97 0.56 1xrbA1 VAL 151 HG23 -0.05 0.01 0.02 -0.04 0.95 0.89 1xrbA1 ARG 152 H -0.09 0.53 -0.49 -0.55 8.46 7.85 1xrbA1 ARG 152 HA -0.19 -0.01 0.39 -0.75 4.34 3.77 1xrbA1 ARG 152 HB2 -0.12 -0.01 0.01 -0.04 1.90 1.74 1xrbA1 ARG 152 HB3 -0.08 0.19 0.20 -0.04 1.80 2.07 1xrbA1 ARG 152 HG2 -0.09 -0.02 -0.36 -0.04 1.67 1.16 1xrbA1 ARG 152 HG3 -0.13 -0.01 -0.25 -0.04 1.67 1.25 1xrbA1 ARG 152 HD2 -0.11 -0.14 -0.70 -0.04 3.22 2.23 1xrbA1 ARG 152 HD3 -0.07 0.04 -0.29 -0.04 3.22 2.86 1xrbA1 LYS 153 H -0.07 0.69 0.02 -0.55 8.42 8.51 1xrbA1 LYS 153 HA -0.05 0.03 0.12 -0.75 4.32 3.67 1xrbA1 LYS 153 HB2 -0.04 0.04 0.06 -0.04 1.87 1.90 1xrbA1 LYS 153 HB3 -0.03 -0.09 0.05 -0.04 1.79 1.68 1xrbA1 LYS 153 HG2 -0.03 0.02 0.04 -0.04 1.46 1.45 1xrbA1 LYS 153 HG3 -0.02 -0.07 -0.11 -0.04 1.46 1.22 1xrbA1 LYS 153 HD2 -0.01 -0.08 -0.00 -0.04 1.69 1.56 1xrbA1 LYS 153 HD3 -0.02 0.10 0.01 -0.04 1.68 1.73 1xrbA1 LYS 153 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.95 1xrbA1 LYS 153 HE3 0.02 -0.08 -0.05 -0.04 2.99 2.85 1xrbA1 ASN 154 H -0.06 0.45 -0.30 -0.55 8.53 8.08 1xrbA1 ASN 154 HD21 -0.04 -0.02 -0.09 -0.04 7.03 6.84 1xrbA1 ASN 154 HD22 -0.04 -0.02 -0.06 -0.04 7.74 7.59 1xrbA1 ASN 154 HA -0.04 0.15 0.64 -0.75 4.76 4.76 1xrbA1 ASN 154 HB2 -0.03 -0.05 0.12 -0.04 2.88 2.87 1xrbA1 ASN 154 HB3 -0.04 0.02 -0.00 -0.04 2.79 2.73 1xrbA1 GLY 155 H -0.07 0.41 -0.53 -0.55 8.43 7.70 1xrbA1 GLY 155 HA2 -0.05 0.02 0.24 -0.51 4.01 3.70 1xrbA1 GLY 155 HA3 -0.04 0.01 0.05 -0.51 4.01 3.52 1xrbA1 THR 156 H -0.07 0.10 -0.84 -0.55 8.28 6.92 1xrbA1 THR 156 HA -0.03 0.01 0.46 -0.75 4.39 4.07 1xrbA1 THR 156 HB -0.08 -0.00 0.16 -0.04 4.32 4.35 1xrbA1 THR 156 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 1xrbA1 LEU 157 H -0.19 0.54 -0.07 -0.55 8.37 8.11 1xrbA1 LEU 157 HA -0.29 0.20 0.81 -0.75 4.35 4.31 1xrbA1 LEU 157 HB2 -0.42 0.06 -0.00 -0.04 1.64 1.24 1xrbA1 LEU 157 HB3 -1.13 -0.10 0.08 -0.04 1.64 0.45 1xrbA1 LEU 157 HG -0.12 0.00 -0.19 -0.04 1.64 1.29 1xrbA1 LEU 157 HD13 -0.17 0.01 -0.19 -0.04 0.93 0.53 1xrbA1 LEU 157 HD23 0.18 0.02 -0.09 -0.04 0.89 0.96 1xrbA1 PRO 158 HA -0.18 0.21 0.19 -0.51 4.44 4.15 1xrbA1 PRO 158 HB2 -0.03 -0.02 0.13 -0.04 2.28 2.31 1xrbA1 PRO 158 HB3 -0.07 0.01 0.04 -0.04 2.02 1.96 1xrbA1 PRO 158 HG2 0.04 -0.06 -0.16 -0.04 2.03 1.82 1xrbA1 PRO 158 HG3 0.00 0.07 0.02 -0.04 2.03 2.08 1xrbA1 PRO 158 HD2 -0.09 -0.03 -0.03 -0.04 3.68 3.49 1xrbA1 PRO 158 HD3 -0.08 0.62 -0.36 -0.04 3.65 3.79 1xrbA1 TRP 159 H -0.97 0.13 -0.65 -0.55 7.97 5.94 1xrbA1 TRP 159 HE1 0.01 0.02 -0.05 -0.04 10.20 10.13 1xrbA1 TRP 159 HA 0.00 0.16 0.94 -0.75 4.62 4.97 1xrbA1 TRP 159 HB2 0.05 -0.14 0.04 -0.04 3.23 3.14 1xrbA1 TRP 159 HB3 0.02 -0.00 -0.01 -0.04 3.23 3.20 1xrbA1 TRP 159 HD1 0.01 0.02 -0.10 -0.04 7.22 7.12 1xrbA1 TRP 159 HE3 0.09 -0.03 -0.31 -0.04 7.59 7.31 1xrbA1 TRP 159 HZ2 0.00 -0.01 -0.05 -0.04 7.44 7.34 1xrbA1 TRP 159 HZ3 -0.01 0.00 -0.11 -0.04 7.13 6.97 1xrbA1 TRP 159 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13 1xrbA1 LEU 160 H -0.47 0.41 0.06 -0.55 8.37 7.82 1xrbA1 LEU 160 HA -0.00 0.10 0.69 -0.75 4.35 4.38 1xrbA1 LEU 160 HB2 -0.34 0.13 0.16 -0.04 1.64 1.55 1xrbA1 LEU 160 HB3 -0.16 0.10 -0.09 -0.04 1.64 1.45 1xrbA1 LEU 160 HG -0.17 -0.00 0.00 -0.04 1.64 1.42 1xrbA1 LEU 160 HD13 -0.64 -0.02 -0.03 -0.04 0.93 0.19 1xrbA1 LEU 160 HD23 -0.35 0.04 -0.06 -0.04 0.89 0.48 1xrbA1 ARG 161 H -0.06 0.55 0.08 -0.55 8.46 8.48 1xrbA1 ARG 161 HA -0.09 0.22 0.60 -0.75 4.34 4.32 1xrbA1 ARG 161 HB2 -0.09 -0.07 -0.46 -0.04 1.90 1.23 1xrbA1 ARG 161 HB3 -0.06 -0.10 -0.05 -0.04 1.80 1.56 1xrbA1 ARG 161 HG2 -0.03 0.01 -0.06 -0.04 1.67 1.55 1xrbA1 ARG 161 HG3 -0.01 0.07 -0.51 -0.04 1.67 1.18 1xrbA1 ARG 161 HD2 -0.07 0.13 -0.32 -0.04 3.22 2.92 1xrbA1 ARG 161 HD3 0.00 -0.04 -0.08 -0.04 3.22 3.06 1xrbA1 PRO 162 HA -0.10 0.16 0.27 -0.51 4.44 4.26 1xrbA1 PRO 162 HB2 -0.46 -0.09 -0.05 -0.04 2.28 1.64 1xrbA1 PRO 162 HB3 -0.24 0.05 -0.10 -0.04 2.02 1.70 1xrbA1 PRO 162 HG2 -1.18 -0.10 -0.30 -0.04 2.03 0.41 1xrbA1 PRO 162 HG3 -0.35 0.27 -0.06 -0.04 2.03 1.85 1xrbA1 PRO 162 HD2 -0.38 -0.01 0.06 -0.04 3.68 3.31 1xrbA1 PRO 162 HD3 -0.24 0.18 0.09 -0.04 3.65 3.64 1xrbA1 ASP 163 H -0.00 0.06 -0.29 -0.55 8.40 7.62 1xrbA1 ASP 163 HA 0.16 0.06 -0.18 -0.75 4.63 3.91 1xrbA1 ASP 163 HB2 0.24 -0.03 0.08 -0.04 2.71 2.97 1xrbA1 ASP 163 HB3 0.16 0.02 0.05 -0.04 2.70 2.89 1xrbA1 ALA 164 H 0.21 0.09 0.25 -0.55 8.40 8.40 1xrbA1 ALA 164 HA 0.30 0.26 0.85 -0.75 4.34 5.00 1xrbA1 ALA 164 HB3 0.13 0.03 -0.01 -0.04 1.41 1.52 1xrbA1 LYS 165 H 0.20 0.52 0.45 -0.55 8.42 9.04 1xrbA1 LYS 165 HA 0.15 0.20 1.19 -0.75 4.32 5.10 1xrbA1 LYS 165 HB2 0.10 -0.05 0.06 -0.04 1.87 1.93 1xrbA1 LYS 165 HB3 0.09 0.07 0.16 -0.04 1.79 2.06 1xrbA1 LYS 165 HG2 0.20 -0.08 -0.39 -0.04 1.46 1.14 1xrbA1 LYS 165 HG3 0.09 -0.00 -0.04 -0.04 1.46 1.46 1xrbA1 LYS 165 HD2 0.14 0.02 0.02 -0.04 1.69 1.83 1xrbA1 LYS 165 HD3 0.24 -0.07 -0.03 -0.04 1.68 1.79 1xrbA1 LYS 165 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1xrbA1 LYS 165 HE3 0.04 0.05 -0.02 -0.04 2.99 3.01 1xrbA1 SER 166 H 0.10 0.68 0.44 -0.55 8.46 9.13 1xrbA1 SER 166 HA 0.11 0.29 0.73 -0.75 4.49 4.86 1xrbA1 SER 166 HB2 0.12 0.03 0.16 -0.04 3.95 4.22 1xrbA1 SER 166 HB3 0.13 -0.01 0.05 -0.04 3.93 4.05 1xrbA1 GLN 167 H 0.09 0.51 0.24 -0.55 8.47 8.77 1xrbA1 GLN 167 HE21 -0.08 -0.01 -0.11 -0.04 6.97 6.73 1xrbA1 GLN 167 HE22 -0.05 -0.00 -0.16 -0.04 7.69 7.43 1xrbA1 GLN 167 HA 0.05 0.18 0.70 -0.75 4.36 4.54 1xrbA1 GLN 167 HB2 0.01 0.05 0.05 -0.04 2.15 2.22 1xrbA1 GLN 167 HB3 0.02 -0.08 0.04 -0.04 2.02 1.96 1xrbA1 GLN 167 HG2 0.00 0.02 -0.33 -0.04 2.40 2.05 1xrbA1 GLN 167 HG3 -0.01 0.07 -0.16 -0.04 2.39 2.25 1xrbA1 VAL 168 H 0.09 0.45 0.31 -0.55 8.24 8.54 1xrbA1 VAL 168 HA 0.05 0.22 0.98 -0.75 4.13 4.63 1xrbA1 VAL 168 HB 0.27 -0.04 0.11 -0.04 2.12 2.42 1xrbA1 VAL 168 HG13 0.06 0.02 0.00 -0.04 0.97 1.01 1xrbA1 VAL 168 HG23 0.20 -0.02 -0.13 -0.04 0.95 0.96 1xrbA1 THR 169 H -0.00 0.72 0.34 -0.55 8.28 8.79 1xrbA1 THR 169 HA 0.13 0.29 0.91 -0.75 4.39 4.97 1xrbA1 THR 169 HB -0.01 0.00 0.02 -0.04 4.32 4.30 1xrbA1 THR 169 HG23 0.00 0.00 -0.24 -0.04 1.22 0.95 1xrbA1 PHE 170 H 0.25 0.72 0.44 -0.55 8.34 9.20 1xrbA1 PHE 170 HA -0.09 0.20 0.81 -0.75 4.62 4.79 1xrbA1 PHE 170 HB2 0.18 0.01 0.10 -0.04 3.15 3.40 1xrbA1 PHE 170 HB3 0.05 0.03 -0.09 -0.04 3.06 3.01 1xrbA1 PHE 170 HD2 -0.35 -0.02 -0.11 -0.04 7.28 6.75 1xrbA1 PHE 170 HE2 -1.00 0.04 -0.12 -0.04 7.38 6.26 1xrbA1 PHE 170 HZ -0.03 0.06 -0.08 -0.04 7.32 7.23 1xrbA1 GLN 171 H 0.03 0.70 0.49 -0.55 8.47 9.15 1xrbA1 GLN 171 HE21 0.06 -0.02 -0.07 -0.04 6.97 6.90 1xrbA1 GLN 171 HE22 0.03 0.02 -0.08 -0.04 7.69 7.62 1xrbA1 GLN 171 HA 0.15 0.16 0.77 -0.75 4.36 4.68 1xrbA1 GLN 171 HB2 0.03 -0.02 -0.05 -0.04 2.15 2.07 1xrbA1 GLN 171 HB3 -0.02 0.13 0.13 -0.04 2.02 2.22 1xrbA1 GLN 171 HG2 0.01 0.02 -0.11 -0.04 2.40 2.28 1xrbA1 GLN 171 HG3 0.02 -0.06 -0.16 -0.04 2.39 2.15 1xrbA1 TYR 172 H 0.27 0.68 0.41 -0.55 8.29 9.10 1xrbA1 TYR 172 HA 0.02 0.08 1.13 -0.75 4.56 5.04 1xrbA1 TYR 172 HB2 0.02 0.10 0.12 -0.04 3.06 3.26 1xrbA1 TYR 172 HB3 0.12 0.04 -0.27 -0.04 2.98 2.84 1xrbA1 TYR 172 HD2 -0.02 -0.05 -0.50 -0.04 7.15 6.53 1xrbA1 TYR 172 HE2 -0.13 -0.01 -0.13 -0.04 6.85 6.54 1xrbA1 ASP 173 H 0.10 0.41 0.19 -0.55 8.40 8.55 1xrbA1 ASP 173 HA 0.10 0.12 0.37 -0.75 4.63 4.47 1xrbA1 ASP 173 HB2 0.06 -0.01 0.06 -0.04 2.71 2.78 1xrbA1 ASP 173 HB3 0.05 0.08 -0.09 -0.04 2.70 2.69 1xrbA1 ASP 174 H 0.03 0.04 -0.02 -0.55 8.40 7.89 1xrbA1 ASP 174 HA 0.09 0.07 -0.79 -0.75 4.63 3.24 1xrbA1 ASP 174 HB2 -0.02 -0.05 0.14 -0.04 2.71 2.73 1xrbA1 ASP 174 HB3 0.00 -0.01 0.05 -0.04 2.70 2.69 1xrbA1 GLY 175 H 0.16 0.17 -0.18 -0.55 8.43 8.03 1xrbA1 GLY 175 HA2 0.16 -0.02 0.23 -0.51 4.01 3.87 1xrbA1 GLY 175 HA3 0.08 0.06 0.30 -0.51 4.01 3.94 1xrbA1 LYS 176 H 0.11 0.61 -0.46 -0.55 8.42 8.12 1xrbA1 LYS 176 HA -0.01 0.06 0.72 -0.75 4.32 4.34 1xrbA1 LYS 176 HB2 0.03 0.08 -0.01 -0.04 1.87 1.92 1xrbA1 LYS 176 HB3 0.04 -0.00 -0.04 -0.04 1.79 1.75 1xrbA1 LYS 176 HG2 0.05 0.14 -0.22 -0.04 1.46 1.38 1xrbA1 LYS 176 HG3 0.03 -0.14 -0.13 -0.04 1.46 1.18 1xrbA1 LYS 176 HD2 0.04 0.04 -0.05 -0.04 1.69 1.68 1xrbA1 LYS 176 HD3 0.04 0.01 -0.06 -0.04 1.68 1.62 1xrbA1 LYS 176 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 1xrbA1 LYS 176 HE3 0.03 0.00 -0.04 -0.04 2.99 2.95 1xrbA1 ILE 177 H -0.21 0.16 0.15 -0.55 8.25 7.81 1xrbA1 ILE 177 HA -0.85 0.04 0.67 -0.75 4.18 3.28 1xrbA1 ILE 177 HB -0.63 0.01 0.09 -0.04 1.89 1.32 1xrbA1 ILE 177 HG12 -0.05 0.04 0.03 -0.04 1.49 1.46 1xrbA1 ILE 177 HG13 -0.45 -0.01 0.04 -0.04 1.21 0.74 1xrbA1 ILE 177 HG23 -1.00 -0.01 0.03 -0.04 0.93 -0.08 1xrbA1 ILE 177 HD13 0.08 -0.01 0.15 -0.04 0.88 1.06 1xrbA1 VAL 178 H -0.18 0.43 0.61 -0.55 8.24 8.55 1xrbA1 VAL 178 HA 0.01 0.12 0.76 -0.75 4.13 4.26 1xrbA1 VAL 178 HB -0.01 0.13 -0.02 -0.04 2.12 2.18 1xrbA1 VAL 178 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 1xrbA1 VAL 178 HG23 0.03 0.01 0.02 -0.04 0.95 0.97 1xrbA1 GLY 179 H -0.24 0.38 0.36 -0.55 8.43 8.38 1xrbA1 GLY 179 HA2 -0.43 0.02 0.44 -0.51 4.01 3.52 1xrbA1 GLY 179 HA3 -0.09 0.17 0.42 -0.51 4.01 4.00 1xrbA1 ILE 180 H -0.20 0.79 0.22 -0.55 8.25 8.51 1xrbA1 ILE 180 HA -0.51 0.09 0.77 -0.75 4.18 3.77 1xrbA1 ILE 180 HB -0.28 0.07 0.05 -0.04 1.89 1.69 1xrbA1 ILE 180 HG12 -1.49 -0.03 -0.16 -0.04 1.49 -0.23 1xrbA1 ILE 180 HG13 -0.74 -0.09 -0.20 -0.04 1.21 0.15 1xrbA1 ILE 180 HG23 -0.33 -0.01 -0.21 -0.04 0.93 0.34 1xrbA1 ILE 180 HD13 -0.20 0.01 -0.10 -0.04 0.88 0.55 1xrbA1 ASP 181 H -0.13 0.33 0.31 -0.55 8.40 8.37 1xrbA1 ASP 181 HA -0.08 0.05 0.43 -0.75 4.63 4.28 1xrbA1 ASP 181 HB2 -0.02 -0.04 0.02 -0.04 2.71 2.62 1xrbA1 ASP 181 HB3 -0.02 -0.04 0.09 -0.04 2.70 2.69 1xrbA1 ALA 182 H -0.06 0.19 0.21 -0.55 8.40 8.19 1xrbA1 ALA 182 HA -0.09 0.40 1.29 -0.75 4.34 5.19 1xrbA1 ALA 182 HB3 0.14 -0.02 -0.00 -0.04 1.41 1.48 1xrbA1 VAL 183 H 0.01 0.72 0.36 -0.55 8.24 8.78 1xrbA1 VAL 183 HA 0.02 0.21 0.87 -0.75 4.13 4.47 1xrbA1 VAL 183 HB -0.07 0.01 0.13 -0.04 2.12 2.15 1xrbA1 VAL 183 HG13 -0.70 0.01 -0.27 -0.04 0.97 -0.03 1xrbA1 VAL 183 HG23 0.16 -0.02 -0.15 -0.04 0.95 0.90 1xrbA1 VAL 184 H 0.10 0.50 0.35 -0.55 8.24 8.64 1xrbA1 VAL 184 HA 0.26 0.29 1.05 -0.75 4.13 4.98 1xrbA1 VAL 184 HB 0.06 -0.10 0.04 -0.04 2.12 2.08 1xrbA1 VAL 184 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.95 1xrbA1 VAL 184 HG23 0.01 0.04 -0.13 -0.04 0.95 0.83 1xrbA1 LEU 185 H 0.17 0.62 0.38 -0.55 8.37 8.99 1xrbA1 LEU 185 HA 0.13 0.24 0.95 -0.75 4.35 4.91 1xrbA1 LEU 185 HB2 0.15 0.01 -0.17 -0.04 1.64 1.59 1xrbA1 LEU 185 HB3 0.14 -0.10 0.12 -0.04 1.64 1.77 1xrbA1 LEU 185 HG 0.12 -0.02 -0.06 -0.04 1.64 1.64 1xrbA1 LEU 185 HD13 0.12 -0.01 -0.28 -0.04 0.93 0.72 1xrbA1 LEU 185 HD23 0.12 0.06 0.03 -0.04 0.89 1.06 1xrbA1 SER 186 H 0.17 0.59 0.34 -0.55 8.46 9.01 1xrbA1 SER 186 HA 0.21 0.03 1.13 -0.75 4.49 5.11 1xrbA1 SER 186 HB2 0.23 -0.06 0.12 -0.04 3.95 4.19 1xrbA1 SER 186 HB3 0.25 0.07 0.01 -0.04 3.93 4.22 1xrbA1 THR 187 H 0.22 0.24 0.22 -0.55 8.28 8.41 1xrbA1 THR 187 HA 0.08 0.17 1.06 -0.75 4.39 4.95 1xrbA1 THR 187 HB 0.11 -0.09 0.04 -0.04 4.32 4.34 1xrbA1 THR 187 HG23 0.04 0.04 -0.09 -0.04 1.22 1.16 1xrbA1 GLN 188 H -0.31 0.57 0.29 -0.55 8.47 8.48 1xrbA1 GLN 188 HE21 0.33 0.02 -0.11 -0.04 6.97 7.17 1xrbA1 GLN 188 HE22 0.06 -0.13 -0.04 -0.04 7.69 7.53 1xrbA1 GLN 188 HA -1.26 0.24 0.54 -0.75 4.36 3.12 1xrbA1 GLN 188 HB2 -0.55 -0.04 0.05 -0.04 2.15 1.56 1xrbA1 GLN 188 HB3 -0.23 -0.13 -0.10 -0.04 2.02 1.52 1xrbA1 GLN 188 HG2 -0.22 0.23 -0.17 -0.04 2.40 2.20 1xrbA1 GLN 188 HG3 -0.37 -0.09 -0.49 -0.04 2.39 1.40 1xrbA1 HIS 189 H -0.28 0.52 0.39 -0.55 8.41 8.51 1xrbA1 HIS 189 HA 0.07 0.13 0.68 -0.75 4.63 4.76 1xrbA1 HIS 189 HB2 0.45 -0.04 0.03 -0.04 3.26 3.66 1xrbA1 HIS 189 HB3 0.19 0.02 -0.36 -0.04 3.20 3.01 1xrbA1 HIS 189 HD2 -0.00 0.19 0.18 -0.04 6.97 7.29 1xrbA1 HIS 189 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.64 1xrbA1 SER 190 H 0.21 0.54 0.21 -0.55 8.46 8.87 1xrbA1 SER 190 HA -0.06 0.10 0.39 -0.75 4.49 4.16 1xrbA1 SER 190 HB2 0.05 -0.14 0.17 -0.04 3.95 3.99 1xrbA1 SER 190 HB3 0.10 0.17 0.12 -0.04 3.93 4.29 1xrbA1 GLU 191 H -0.02 0.15 0.19 -0.55 8.60 8.37 1xrbA1 GLU 191 HA -0.03 0.09 0.49 -0.75 4.29 4.09 1xrbA1 GLU 191 HB2 0.01 -0.02 0.16 -0.04 2.09 2.20 1xrbA1 GLU 191 HB3 0.00 -0.01 0.07 -0.04 1.99 2.01 1xrbA1 GLU 191 HG2 -0.02 0.04 0.15 -0.04 2.34 2.48 1xrbA1 GLU 191 HG3 0.00 -0.01 0.08 -0.04 2.34 2.38 1xrbA1 GLU 192 H 0.03 0.08 -0.31 -0.55 8.60 7.86 1xrbA1 GLU 192 HA -0.01 0.20 0.12 -0.75 4.29 3.84 1xrbA1 GLU 192 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 1xrbA1 GLU 192 HB3 0.01 -0.02 -0.07 -0.04 1.99 1.87 1xrbA1 GLU 192 HG2 0.03 0.00 0.03 -0.04 2.34 2.36 1xrbA1 GLU 192 HG3 0.04 -0.08 0.07 -0.04 2.34 2.33 1xrbA1 ILE 193 H -0.00 0.66 -0.38 -0.55 8.25 7.98 1xrbA1 ILE 193 HA -0.24 -0.01 0.61 -0.75 4.18 3.79 1xrbA1 ILE 193 HB -0.29 0.01 -0.52 -0.04 1.89 1.05 1xrbA1 ILE 193 HG12 -0.70 0.02 0.07 -0.04 1.49 0.84 1xrbA1 ILE 193 HG13 -2.43 0.01 -0.09 -0.04 1.21 -1.34 1xrbA1 ILE 193 HG23 -0.03 0.05 -0.18 -0.04 0.93 0.72 1xrbA1 ILE 193 HD13 -0.87 -0.02 -0.14 -0.04 0.88 -0.19 1xrbA1 ASP 194 H -0.19 0.10 0.14 -0.55 8.40 7.90 1xrbA1 ASP 194 HA -0.06 0.50 1.28 -0.75 4.63 5.61 1xrbA1 ASP 194 HB2 -0.04 0.08 -0.02 -0.04 2.71 2.68 1xrbA1 ASP 194 HB3 -0.06 -0.08 0.09 -0.04 2.70 2.62 1xrbA1 GLN 195 H -0.06 0.20 0.19 -0.55 8.47 8.26 1xrbA1 GLN 195 HE21 0.02 0.22 -0.01 -0.04 6.97 7.15 1xrbA1 GLN 195 HE22 -0.02 -0.14 0.11 -0.04 7.69 7.60 1xrbA1 GLN 195 HA -0.16 0.15 -0.21 -0.75 4.36 3.39 1xrbA1 GLN 195 HB2 -0.03 -0.01 0.20 -0.04 2.15 2.26 1xrbA1 GLN 195 HB3 -0.03 0.06 0.03 -0.04 2.02 2.04 1xrbA1 GLN 195 HG2 -0.01 -0.00 0.09 -0.04 2.40 2.44 1xrbA1 GLN 195 HG3 -0.06 0.03 0.04 -0.04 2.39 2.36 1xrbA1 LYS 196 H -0.07 0.06 -0.05 -0.55 8.42 7.81 1xrbA1 LYS 196 HA -0.04 0.15 0.39 -0.75 4.32 4.06 1xrbA1 LYS 196 HB2 -0.04 -0.00 0.10 -0.04 1.87 1.89 1xrbA1 LYS 196 HB3 -0.05 0.02 -0.00 -0.04 1.79 1.72 1xrbA1 LYS 196 HG2 -0.04 -0.00 0.13 -0.04 1.46 1.50 1xrbA1 LYS 196 HG3 -0.03 0.03 0.04 -0.04 1.46 1.46 1xrbA1 LYS 196 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.65 1xrbA1 LYS 196 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 1xrbA1 LYS 196 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.89 1xrbA1 LYS 196 HE3 -0.04 -0.02 -0.17 -0.04 2.99 2.71 1xrbA1 SER 197 H -0.12 0.15 -0.13 -0.55 8.46 7.81 1xrbA1 SER 197 HA -0.09 0.08 0.56 -0.75 4.49 4.29 1xrbA1 SER 197 HB2 -0.28 0.06 0.03 -0.04 3.95 3.73 1xrbA1 SER 197 HB3 -0.13 0.04 0.10 -0.04 3.93 3.89 1xrbA1 LEU 198 H -0.25 0.45 -0.16 -0.55 8.37 7.86 1xrbA1 LEU 198 HA -0.24 0.04 0.39 -0.75 4.35 3.79 1xrbA1 LEU 198 HB2 -0.39 0.02 -0.13 -0.04 1.64 1.10 1xrbA1 LEU 198 HB3 -0.16 0.09 -0.01 -0.04 1.64 1.52 1xrbA1 LEU 198 HG 0.29 -0.07 -0.12 -0.04 1.64 1.69 1xrbA1 LEU 198 HD13 -0.16 0.03 -0.12 -0.04 0.93 0.64 1xrbA1 LEU 198 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 1xrbA1 GLN 199 H -0.05 0.60 -0.14 -0.55 8.47 8.33 1xrbA1 GLN 199 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.88 1xrbA1 GLN 199 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.61 1xrbA1 GLN 199 HA 0.03 -0.02 0.31 -0.75 4.36 3.92 1xrbA1 GLN 199 HB2 -0.03 0.07 0.20 -0.04 2.15 2.35 1xrbA1 GLN 199 HB3 -0.02 -0.02 -0.06 -0.04 2.02 1.88 1xrbA1 GLN 199 HG2 0.02 -0.06 0.01 -0.04 2.40 2.32 1xrbA1 GLN 199 HG3 -0.00 0.10 0.03 -0.04 2.39 2.47 1xrbA1 GLU 200 H -0.02 0.37 -0.12 -0.55 8.60 8.29 1xrbA1 GLU 200 HA -0.02 0.13 0.82 -0.75 4.29 4.47 1xrbA1 GLU 200 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1xrbA1 GLU 200 HB3 -0.03 -0.02 0.11 -0.04 1.99 2.02 1xrbA1 GLU 200 HG2 -0.01 0.09 0.10 -0.04 2.34 2.47 1xrbA1 GLU 200 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.28 1xrbA1 ALA 201 H 0.09 0.42 -0.18 -0.55 8.40 8.18 1xrbA1 ALA 201 HA 0.12 -0.03 0.40 -0.75 4.34 4.07 1xrbA1 ALA 201 HB3 0.43 0.04 0.10 -0.04 1.41 1.94 1xrbA1 VAL 202 H 0.17 0.74 -0.09 -0.55 8.24 8.51 1xrbA1 VAL 202 HA 0.08 0.04 0.22 -0.75 4.13 3.71 1xrbA1 VAL 202 HB 0.09 0.13 0.05 -0.04 2.12 2.36 1xrbA1 VAL 202 HG13 0.10 -0.02 0.02 -0.04 0.97 1.03 1xrbA1 VAL 202 HG23 0.16 0.02 -0.06 -0.04 0.95 1.03 1xrbA1 GLU 204 H 0.02 0.71 0.08 -0.55 8.60 8.87 1xrbA1 GLU 204 HA -0.01 -0.11 0.35 -0.75 4.29 3.77 1xrbA1 GLU 204 HB2 0.02 0.01 0.13 -0.04 2.09 2.21 1xrbA1 GLU 204 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.88 1xrbA1 GLU 204 HG2 -0.01 0.10 0.10 -0.04 2.34 2.49 1xrbA1 GLU 204 HG3 0.01 -0.06 0.00 -0.04 2.34 2.25 1xrbA1 GLU 205 H 0.03 0.58 -0.07 -0.55 8.60 8.59 1xrbA1 GLU 205 HA 0.01 0.08 0.35 -0.75 4.29 3.97 1xrbA1 GLU 205 HB2 0.03 -0.04 0.08 -0.04 2.09 2.13 1xrbA1 GLU 205 HB3 0.00 0.03 -0.12 -0.04 1.99 1.86 1xrbA1 GLU 205 HG2 -0.02 -0.04 -0.06 -0.04 2.34 2.18 1xrbA1 GLU 205 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 1xrbA1 ILE 206 H 0.03 0.28 -0.19 -0.55 8.25 7.82 1xrbA1 ILE 206 HA 0.02 0.21 0.98 -0.75 4.18 4.64 1xrbA1 ILE 206 HB 0.06 0.06 0.18 -0.04 1.89 2.14 1xrbA1 ILE 206 HG12 -0.01 0.08 -0.28 -0.04 1.49 1.24 1xrbA1 ILE 206 HG13 0.00 -0.03 -0.38 -0.04 1.21 0.77 1xrbA1 ILE 206 HG23 0.06 -0.03 -0.08 -0.04 0.93 0.84 1xrbA1 ILE 206 HD13 -0.02 -0.02 -0.12 -0.04 0.88 0.68 1xrbA1 ILE 207 H 0.07 0.64 0.21 -0.55 8.25 8.62 1xrbA1 ILE 207 HA 0.12 0.01 0.34 -0.75 4.18 3.91 1xrbA1 ILE 207 HB 0.08 0.04 0.04 -0.04 1.89 2.00 1xrbA1 ILE 207 HG12 0.18 -0.02 -0.03 -0.04 1.49 1.57 1xrbA1 ILE 207 HG13 0.12 0.02 0.06 -0.04 1.21 1.37 1xrbA1 ILE 207 HG23 0.34 -0.00 -0.15 -0.04 0.93 1.08 1xrbA1 ILE 207 HD13 0.22 -0.01 -0.08 -0.04 0.88 0.97 1xrbA1 LYS 208 H 0.04 0.12 -0.13 -0.55 8.42 7.89 1xrbA1 LYS 208 HA 0.05 -0.00 0.14 -0.75 4.32 3.76 1xrbA1 LYS 208 HB2 0.00 -0.02 0.17 -0.04 1.87 1.98 1xrbA1 LYS 208 HB3 0.01 0.11 0.05 -0.04 1.79 1.92 1xrbA1 LYS 208 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 1xrbA1 LYS 208 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.37 1xrbA1 LYS 208 HD2 -0.03 -0.00 0.06 -0.04 1.69 1.68 1xrbA1 LYS 208 HD3 -0.01 0.04 0.04 -0.04 1.68 1.72 1xrbA1 LYS 208 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1xrbA1 LYS 208 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.90 1xrbA1 PRO 209 HA 0.02 0.05 0.45 -0.51 4.44 4.45 1xrbA1 PRO 209 HB2 0.02 0.06 -0.08 -0.04 2.28 2.24 1xrbA1 PRO 209 HB3 0.01 -0.06 0.07 -0.04 2.02 2.00 1xrbA1 PRO 209 HG2 0.01 0.06 -0.04 -0.04 2.03 2.01 1xrbA1 PRO 209 HG3 0.01 -0.03 -0.01 -0.04 2.03 1.96 1xrbA1 PRO 209 HD2 0.04 0.37 -0.59 -0.04 3.68 3.46 1xrbA1 PRO 209 HD3 0.02 0.16 -0.15 -0.04 3.65 3.65 1xrbA1 ILE 210 H 0.07 0.50 -0.31 -0.55 8.25 7.96 1xrbA1 ILE 210 HA 0.10 0.15 0.98 -0.75 4.18 4.66 1xrbA1 ILE 210 HB 0.14 0.02 0.06 -0.04 1.89 2.07 1xrbA1 ILE 210 HG12 0.07 0.21 -0.14 -0.04 1.49 1.59 1xrbA1 ILE 210 HG13 0.09 -0.06 -0.14 -0.04 1.21 1.05 1xrbA1 ILE 210 HG23 0.28 -0.06 -0.21 -0.04 0.93 0.90 1xrbA1 ILE 210 HD13 0.06 0.00 -0.10 -0.04 0.88 0.81 1xrbA1 LEU 211 H 0.08 0.43 0.11 -0.55 8.37 8.45 1xrbA1 LEU 211 HA -0.10 0.07 0.55 -0.75 4.35 4.12 1xrbA1 LEU 211 HB2 0.08 0.02 0.02 -0.04 1.64 1.72 1xrbA1 LEU 211 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.54 1xrbA1 LEU 211 HG 0.13 0.05 0.04 -0.04 1.64 1.82 1xrbA1 LEU 211 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.84 1xrbA1 LEU 211 HD23 0.13 -0.00 -0.10 -0.04 0.89 0.87 1xrbA1 PRO 212 HA -0.19 0.09 0.43 -0.51 4.44 4.26 1xrbA1 PRO 212 HB2 -1.02 -0.10 0.09 -0.04 2.28 1.21 1xrbA1 PRO 212 HB3 -0.58 0.02 0.09 -0.04 2.02 1.51 1xrbA1 PRO 212 HG2 -0.91 -0.01 0.09 -0.04 2.03 1.16 1xrbA1 PRO 212 HG3 -0.33 0.19 0.08 -0.04 2.03 1.93 1xrbA1 PRO 212 HD2 0.10 0.01 0.17 -0.04 3.68 3.91 1xrbA1 PRO 212 HD3 -0.49 0.18 0.30 -0.04 3.65 3.61 1xrbA1 ALA 213 H -0.14 0.12 0.19 -0.55 8.40 8.03 1xrbA1 ALA 213 HA -0.01 0.14 0.11 -0.75 4.34 3.82 1xrbA1 ALA 213 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 1xrbA1 GLU 214 H -0.14 0.04 -0.00 -0.55 8.60 7.95 1xrbA1 GLU 214 HA -0.00 0.15 0.58 -0.75 4.29 4.26 1xrbA1 GLU 214 HB2 -0.00 0.07 -0.03 -0.04 2.09 2.09 1xrbA1 GLU 214 HB3 -0.03 -0.00 0.11 -0.04 1.99 2.03 1xrbA1 GLU 214 HG2 -0.11 0.04 -0.01 -0.04 2.34 2.22 1xrbA1 GLU 214 HG3 -0.11 -0.01 0.05 -0.04 2.34 2.22 1xrbA1 TRP 215 H -0.13 0.01 -0.31 -0.55 7.97 7.00 1xrbA1 TRP 215 HE1 0.01 0.07 -0.13 -0.04 10.20 10.11 1xrbA1 TRP 215 HA -0.08 0.18 0.87 -0.75 4.62 4.83 1xrbA1 TRP 215 HB2 -0.17 0.33 0.06 -0.04 3.23 3.40 1xrbA1 TRP 215 HB3 -0.27 -0.17 -0.01 -0.04 3.23 2.74 1xrbA1 TRP 215 HD1 -0.04 0.20 -0.14 -0.04 7.22 7.20 1xrbA1 TRP 215 HE3 -0.32 0.04 0.00 -0.04 7.59 7.27 1xrbA1 TRP 215 HZ2 0.07 0.04 0.02 -0.04 7.44 7.52 1xrbA1 TRP 215 HZ3 -0.24 0.02 0.01 -0.04 7.13 6.88 1xrbA1 TRP 215 HH2 0.24 0.00 0.04 -0.04 7.19 7.44 1xrbA1 LEU 216 H 0.08 0.38 -0.37 -0.55 8.37 7.91 1xrbA1 LEU 216 HA -0.02 0.03 0.60 -0.75 4.35 4.21 1xrbA1 LEU 216 HB2 0.05 0.09 -0.09 -0.04 1.64 1.65 1xrbA1 LEU 216 HB3 0.07 0.05 0.08 -0.04 1.64 1.80 1xrbA1 LEU 216 HG 0.30 0.01 -0.06 -0.04 1.64 1.85 1xrbA1 LEU 216 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.72 1xrbA1 LEU 216 HD23 0.20 -0.00 -0.15 -0.04 0.89 0.90 1xrbA1 THR 217 H 0.02 0.18 0.16 -0.55 8.28 8.09 1xrbA1 THR 217 HA 0.04 0.29 0.94 -0.75 4.39 4.90 1xrbA1 THR 217 HB 0.02 -0.11 0.16 -0.04 4.32 4.34 1xrbA1 THR 217 HG23 0.02 0.08 -0.34 -0.04 1.22 0.94 1xrbA1 SER 218 H 0.03 0.19 0.16 -0.55 8.46 8.29 1xrbA1 SER 218 HA 0.03 0.11 0.45 -0.75 4.49 4.33 1xrbA1 SER 218 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 1xrbA1 SER 218 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 1xrbA1 ALA 219 H 0.02 0.00 -0.23 -0.55 8.40 7.64 1xrbA1 ALA 219 HA 0.01 0.13 0.27 -0.75 4.34 3.98 1xrbA1 ALA 219 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37 1xrbA1 THR 220 H 0.03 0.30 -0.54 -0.55 8.28 7.52 1xrbA1 THR 220 HA -0.13 0.37 0.63 -0.75 4.39 4.51 1xrbA1 THR 220 HB 0.02 0.07 0.16 -0.04 4.32 4.52 1xrbA1 THR 220 HG23 -0.76 0.01 -0.20 -0.04 1.22 0.23 1xrbA1 LYS 221 H -0.09 0.58 0.43 -0.55 8.42 8.79 1xrbA1 LYS 221 HA -0.11 0.08 0.76 -0.75 4.32 4.29 1xrbA1 LYS 221 HB2 0.03 -0.09 0.23 -0.04 1.87 2.00 1xrbA1 LYS 221 HB3 -0.30 -0.02 0.05 -0.04 1.79 1.48 1xrbA1 LYS 221 HG2 -0.04 -0.00 0.03 -0.04 1.46 1.40 1xrbA1 LYS 221 HG3 -0.01 0.18 0.09 -0.04 1.46 1.68 1xrbA1 LYS 221 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.68 1xrbA1 LYS 221 HD3 0.22 -0.05 -0.01 -0.04 1.68 1.80 1xrbA1 LYS 221 HE2 0.04 0.02 -0.00 -0.04 2.99 3.01 1xrbA1 LYS 221 HE3 0.08 -0.05 -0.01 -0.04 2.99 2.97 1xrbA1 PHE 222 H 0.07 0.22 0.17 -0.55 8.34 8.24 1xrbA1 PHE 222 HA -0.03 0.21 0.93 -0.75 4.62 4.97 1xrbA1 PHE 222 HB2 -0.09 -0.01 0.09 -0.04 3.15 3.10 1xrbA1 PHE 222 HB3 -0.03 -0.04 -0.01 -0.04 3.06 2.94 1xrbA1 PHE 222 HD2 -0.03 0.07 -0.09 -0.04 7.28 7.20 1xrbA1 PHE 222 HE2 -0.01 0.04 -0.07 -0.04 7.38 7.30 1xrbA1 PHE 222 HZ -0.01 0.00 -0.09 -0.04 7.32 7.18 1xrbA1 PHE 223 H 0.27 0.62 0.22 -0.55 8.34 8.90 1xrbA1 PHE 223 HA 0.08 0.15 0.82 -0.75 4.62 4.91 1xrbA1 PHE 223 HB2 0.06 -0.05 0.30 -0.04 3.15 3.42 1xrbA1 PHE 223 HB3 0.05 -0.05 0.08 -0.04 3.06 3.10 1xrbA1 PHE 223 HD2 0.03 0.05 -0.10 -0.04 7.28 7.22 1xrbA1 PHE 223 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 1xrbA1 PHE 223 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.21 1xrbA1 ILE 224 H 0.12 0.20 0.05 -0.55 8.25 8.06 1xrbA1 ILE 224 HA 0.15 0.27 1.01 -0.75 4.18 4.86 1xrbA1 ILE 224 HB 0.06 -0.01 0.09 -0.04 1.89 2.00 1xrbA1 ILE 224 HG12 0.14 0.03 -0.05 -0.04 1.49 1.57 1xrbA1 ILE 224 HG13 0.11 -0.09 -0.13 -0.04 1.21 1.06 1xrbA1 ILE 224 HG23 0.09 0.02 -0.05 -0.04 0.93 0.95 1xrbA1 ILE 224 HD13 0.02 -0.00 0.01 -0.04 0.88 0.86 1xrbA1 ASN 225 H 0.14 0.45 0.39 -0.55 8.53 8.96 1xrbA1 ASN 225 HD21 0.16 0.37 0.13 -0.04 7.03 7.65 1xrbA1 ASN 225 HD22 0.09 0.09 -0.03 -0.04 7.74 7.85 1xrbA1 ASN 225 HA 0.15 -0.03 0.36 -0.75 4.76 4.48 1xrbA1 ASN 225 HB2 0.06 -0.04 0.04 -0.04 2.88 2.90 1xrbA1 ASN 225 HB3 0.11 0.12 0.26 -0.04 2.79 3.24 1xrbA1 PRO 226 HA 0.12 0.12 0.28 -0.51 4.44 4.45 1xrbA1 PRO 226 HB2 0.04 -0.01 -0.04 -0.04 2.28 2.23 1xrbA1 PRO 226 HB3 0.15 0.04 0.04 -0.04 2.02 2.21 1xrbA1 PRO 226 HG2 0.06 0.02 -0.05 -0.04 2.03 2.03 1xrbA1 PRO 226 HG3 0.27 -0.01 -0.16 -0.04 2.03 2.09 1xrbA1 PRO 226 HD2 0.07 0.04 -0.02 -0.04 3.68 3.73 1xrbA1 PRO 226 HD3 0.14 0.13 -0.34 -0.04 3.65 3.54 1xrbA1 THR 227 H 0.05 0.10 -0.37 -0.55 8.28 7.51 1xrbA1 THR 227 HA 0.03 0.16 0.68 -0.75 4.39 4.50 1xrbA1 THR 227 HB 0.01 -0.05 0.02 -0.04 4.32 4.26 1xrbA1 THR 227 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1xrbA1 GLY 228 H 0.07 0.54 -0.53 -0.55 8.43 7.96 1xrbA1 GLY 228 HA2 0.05 0.07 0.38 -0.51 4.01 4.01 1xrbA1 GLY 228 HA3 0.06 -0.02 0.70 -0.51 4.01 4.23 1xrbA1 ARG 229 H 0.10 0.30 0.11 -0.55 8.46 8.41 1xrbA1 ARG 229 HA 0.18 0.03 -0.07 -0.75 4.34 3.72 1xrbA1 ARG 229 HB2 0.10 0.01 0.18 -0.04 1.90 2.14 1xrbA1 ARG 229 HB3 0.13 -0.10 0.18 -0.04 1.80 1.97 1xrbA1 ARG 229 HG2 0.22 0.09 -0.27 -0.04 1.67 1.68 1xrbA1 ARG 229 HG3 0.16 -0.01 0.01 -0.04 1.67 1.78 1xrbA1 ARG 229 HD2 0.07 -0.02 0.04 -0.04 3.22 3.27 1xrbA1 ARG 229 HD3 0.07 -0.05 0.01 -0.04 3.22 3.21 1xrbA1 PHE 230 H 0.22 0.02 0.17 -0.55 8.34 8.20 1xrbA1 PHE 230 HA 0.07 -0.10 0.43 -0.75 4.62 4.28 1xrbA1 PHE 230 HB2 0.10 -0.04 -0.15 -0.04 3.15 3.01 1xrbA1 PHE 230 HB3 0.19 0.33 -0.02 -0.04 3.06 3.52 1xrbA1 PHE 230 HD2 0.08 0.01 -0.20 -0.04 7.28 7.13 1xrbA1 PHE 230 HE2 0.06 -0.01 -0.29 -0.04 7.38 7.10 1xrbA1 PHE 230 HZ 0.05 -0.11 -0.26 -0.04 7.32 6.96 1xrbA1 VAL 231 H 0.17 -0.01 0.16 -0.55 8.24 8.01 1xrbA1 VAL 231 HA -0.22 0.50 0.93 -0.75 4.13 4.60 1xrbA1 VAL 231 HB 0.02 -0.11 0.09 -0.04 2.12 2.08 1xrbA1 VAL 231 HG13 -0.05 -0.00 -0.04 -0.04 0.97 0.83 1xrbA1 VAL 231 HG23 -0.17 0.05 -0.25 -0.04 0.95 0.54 1xrbA1 ILE 232 H 0.16 0.09 0.12 -0.55 8.25 8.07 1xrbA1 ILE 232 HA 0.07 0.19 0.84 -0.75 4.18 4.53 1xrbA1 ILE 232 HB 0.05 -0.04 -0.01 -0.04 1.89 1.85 1xrbA1 ILE 232 HG12 0.04 -0.04 0.03 -0.04 1.49 1.47 1xrbA1 ILE 232 HG13 0.07 0.05 0.19 -0.04 1.21 1.47 1xrbA1 ILE 232 HG23 0.07 -0.02 0.07 -0.04 0.93 1.00 1xrbA1 ILE 232 HD13 0.03 0.05 -0.07 -0.04 0.88 0.86 1xrbA1 GLY 233 H 0.13 0.24 0.07 -0.55 8.43 8.32 1xrbA1 GLY 233 HA2 0.16 0.18 0.59 -0.51 4.01 4.44 1xrbA1 GLY 233 HA3 0.29 -0.06 0.39 -0.51 4.01 4.12 1xrbA1 GLY 234 H 0.13 0.08 0.16 -0.55 8.43 8.25 1xrbA1 GLY 234 HA2 -0.12 0.17 0.37 -0.51 4.01 3.92 1xrbA1 GLY 234 HA3 -0.52 0.11 0.54 -0.51 4.01 3.63 1xrbA1 PRO 235 HA -0.20 0.03 0.15 -0.51 4.44 3.92 1xrbA1 PRO 235 HB2 -0.29 -0.01 -0.25 -0.04 2.28 1.69 1xrbA1 PRO 235 HB3 -0.37 -0.04 -0.22 -0.04 2.02 1.35 1xrbA1 PRO 235 HG2 -1.00 0.15 -0.07 -0.04 2.03 1.07 1xrbA1 PRO 235 HG3 -1.51 0.02 -0.08 -0.04 2.03 0.42 1xrbA1 PRO 235 HD2 -0.94 0.17 0.15 -0.04 3.68 3.02 1xrbA1 PRO 235 HD3 -0.55 0.05 -0.02 -0.04 3.65 3.09 1xrbA1 GLY 237 H 0.00 0.05 0.12 -0.55 8.43 8.05 1xrbA1 GLY 237 HA2 -0.01 -0.06 0.31 -0.51 4.01 3.74 1xrbA1 GLY 237 HA3 -0.01 -0.05 0.24 -0.51 4.01 3.68 1xrbA1 ASP 238 H -0.06 0.31 -1.13 -0.55 8.40 6.97 1xrbA1 ASP 238 HA -0.06 0.17 0.68 -0.75 4.63 4.66 1xrbA1 ASP 238 HB2 -0.08 0.06 -0.22 -0.04 2.71 2.42 1xrbA1 ASP 238 HB3 -0.12 0.06 -0.02 -0.04 2.70 2.58 1xrbA1 CYS 239 H -0.10 0.16 0.05 -0.55 8.50 8.06 1xrbA1 CYS 239 HA -0.19 0.32 0.94 -0.75 4.58 4.89 1xrbA1 CYS 239 HB2 -0.10 -0.04 -0.38 -0.04 2.97 2.41 1xrbA1 CYS 239 HB3 -0.15 -0.05 -0.04 -0.04 2.97 2.69 1xrbA1 GLY 240 H -0.24 0.73 0.36 -0.55 8.43 8.73 1xrbA1 GLY 240 HA2 -0.07 0.09 0.85 -0.51 4.01 4.36 1xrbA1 GLY 240 HA3 -0.10 0.21 -0.13 -0.51 4.01 3.48 1xrbA1 LEU 241 H -0.08 0.15 0.22 -0.55 8.37 8.12 1xrbA1 LEU 241 HA -0.06 0.33 0.42 -0.75 4.35 4.29 1xrbA1 LEU 241 HB2 0.01 0.06 0.15 -0.04 1.64 1.82 1xrbA1 LEU 241 HB3 -0.09 0.05 0.35 -0.04 1.64 1.91 1xrbA1 LEU 241 HG -0.06 -0.04 -0.03 -0.04 1.64 1.48 1xrbA1 LEU 241 HD13 0.07 0.01 -0.05 -0.04 0.93 0.92 1xrbA1 LEU 241 HD23 -0.27 -0.04 -0.38 -0.04 0.89 0.16 1xrbA1 THR 242 H 0.01 0.37 0.26 -0.55 8.28 8.37 1xrbA1 THR 242 HA -0.02 -0.00 0.43 -0.75 4.39 4.04 1xrbA1 THR 242 HB 0.00 -0.06 0.06 -0.04 4.32 4.28 1xrbA1 THR 242 HG23 0.01 -0.08 0.09 -0.04 1.22 1.21 1xrbA1 GLY 243 H -0.04 0.09 0.21 -0.55 8.43 8.14 1xrbA1 GLY 243 HA2 -0.10 -0.05 0.34 -0.51 4.01 3.68 1xrbA1 GLY 243 HA3 -0.06 0.20 0.31 -0.51 4.01 3.95 1xrbA1 ARG 244 H -0.06 0.16 -0.21 -0.55 8.46 7.80 1xrbA1 ARG 244 HA -0.08 0.33 1.08 -0.75 4.34 4.91 1xrbA1 ARG 244 HB2 -0.06 -0.02 0.19 -0.04 1.90 1.97 1xrbA1 ARG 244 HB3 -0.07 0.00 0.16 -0.04 1.80 1.85 1xrbA1 ARG 244 HG2 -0.05 0.08 -0.37 -0.04 1.67 1.30 1xrbA1 ARG 244 HG3 -0.05 -0.03 -0.03 -0.04 1.67 1.52 1xrbA1 ARG 244 HD2 -0.06 0.03 0.08 -0.04 3.22 3.22 1xrbA1 ARG 244 HD3 -0.04 0.03 -0.04 -0.04 3.22 3.13 1xrbA1 LYS 245 H -0.10 0.06 -0.01 -0.55 8.42 7.83 1xrbA1 LYS 245 HA -0.12 0.22 0.62 -0.75 4.32 4.29 1xrbA1 LYS 245 HB2 -0.10 0.03 0.11 -0.04 1.87 1.86 1xrbA1 LYS 245 HB3 -0.10 -0.01 0.16 -0.04 1.79 1.80 1xrbA1 LYS 245 HG2 -0.19 -0.09 -0.09 -0.04 1.46 1.05 1xrbA1 LYS 245 HG3 -0.29 0.03 -0.01 -0.04 1.46 1.16 1xrbA1 LYS 245 HD2 -0.17 0.01 -0.03 -0.04 1.69 1.46 1xrbA1 LYS 245 HD3 -0.14 0.09 -0.11 -0.04 1.68 1.48 1xrbA1 LYS 245 HE2 -0.49 -0.02 -0.04 -0.04 2.99 2.40 1xrbA1 LYS 245 HE3 -0.15 0.06 -0.05 -0.04 2.99 2.81 1xrbA1 ILE 246 H -0.16 0.40 -0.66 -0.55 8.25 7.28 1xrbA1 ILE 246 HA -0.28 0.04 0.33 -0.75 4.18 3.51 1xrbA1 ILE 246 HB -0.25 0.04 0.01 -0.04 1.89 1.64 1xrbA1 ILE 246 HG12 -0.30 0.09 -0.01 -0.04 1.49 1.23 1xrbA1 ILE 246 HG13 -0.22 -0.25 -0.10 -0.04 1.21 0.61 1xrbA1 ILE 246 HG23 -0.79 0.03 -0.18 -0.04 0.93 -0.05 1xrbA1 ILE 246 HD13 -0.13 0.06 -0.04 -0.04 0.88 0.73 1xrbA1 ILE 247 H -0.20 0.14 -0.13 -0.55 8.25 7.51 1xrbA1 ILE 247 HA -0.11 0.13 0.82 -0.75 4.18 4.27 1xrbA1 ILE 247 HB -0.09 -0.01 0.05 -0.04 1.89 1.79 1xrbA1 ILE 247 HG12 -0.20 -0.03 -0.01 -0.04 1.49 1.20 1xrbA1 ILE 247 HG13 -0.10 0.06 -0.03 -0.04 1.21 1.10 1xrbA1 ILE 247 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.71 1xrbA1 ILE 247 HD13 -0.19 0.03 -0.11 -0.04 0.88 0.58 1xrbA1 VAL 248 H -0.07 0.05 -0.15 -0.55 8.24 7.52 1xrbA1 VAL 248 HA 0.00 0.09 0.45 -0.75 4.13 3.92 1xrbA1 VAL 248 HB 0.00 0.15 0.12 -0.04 2.12 2.35 1xrbA1 VAL 248 HG13 -0.06 -0.02 0.04 -0.04 0.97 0.89 1xrbA1 VAL 248 HG23 0.15 -0.01 -0.14 -0.04 0.95 0.91 1xrbA1 ASP 249 H -0.03 0.54 -0.06 -0.55 8.40 8.31 1xrbA1 ASP 249 HA 0.14 0.01 0.65 -0.75 4.63 4.68 1xrbA1 ASP 249 HB2 -0.16 0.03 0.06 -0.04 2.71 2.60 1xrbA1 ASP 249 HB3 -0.29 0.03 -0.09 -0.04 2.70 2.30 1xrbA1 THR 250 H -0.06 0.32 -0.26 -0.55 8.28 7.74 1xrbA1 THR 250 HA -0.30 0.15 1.06 -0.75 4.39 4.55 1xrbA1 THR 250 HB -0.03 0.03 0.17 -0.04 4.32 4.45 1xrbA1 THR 250 HG23 0.14 0.01 0.07 -0.04 1.22 1.41 1xrbA1 TYR 251 H 0.14 0.13 0.16 -0.55 8.29 8.17 1xrbA1 TYR 251 HA 0.18 0.30 0.53 -0.75 4.56 4.81 1xrbA1 TYR 251 HB2 0.03 -0.06 0.07 -0.04 3.06 3.06 1xrbA1 TYR 251 HB3 -0.02 0.00 0.15 -0.04 2.98 3.07 1xrbA1 TYR 251 HD2 0.21 0.06 -0.07 -0.04 7.15 7.31 1xrbA1 TYR 251 HE2 0.22 0.20 0.03 -0.04 6.85 7.26 1xrbA1 GLY 252 H 0.09 0.46 -0.01 -0.55 8.43 8.42 1xrbA1 GLY 252 HA2 0.03 -0.00 0.23 -0.51 4.01 3.76 1xrbA1 GLY 252 HA3 0.08 -0.02 0.32 -0.51 4.01 3.88 1xrbA1 GLY 253 H 0.11 0.03 -0.42 -0.55 8.43 7.61 1xrbA1 GLY 253 HA2 0.05 0.11 0.13 -0.51 4.01 3.79 1xrbA1 GLY 253 HA3 0.10 0.11 0.30 -0.51 4.01 4.00 1xrbA1 ALA 255 H -0.14 0.15 0.06 -0.55 8.40 7.92 1xrbA1 ALA 255 HA -0.35 -0.09 0.28 -0.75 4.34 3.43 1xrbA1 ALA 255 HB3 -0.45 -0.02 -0.02 -0.04 1.41 0.88 1xrbA1 ARG 256 H -0.28 0.06 0.01 -0.55 8.46 7.69 1xrbA1 ARG 256 HA -0.21 0.14 0.45 -0.75 4.34 3.97 1xrbA1 ARG 256 HB2 -1.41 -0.02 -0.01 -0.04 1.90 0.42 1xrbA1 ARG 256 HB3 -1.00 -0.01 0.03 -0.04 1.80 0.78 1xrbA1 ARG 256 HG2 -0.21 0.06 -0.02 -0.04 1.67 1.46 1xrbA1 ARG 256 HG3 -0.21 -0.03 -0.00 -0.04 1.67 1.38 1xrbA1 ARG 256 HD2 -0.19 -0.00 -0.04 -0.04 3.22 2.95 1xrbA1 ARG 256 HD3 -0.06 0.02 -0.03 -0.04 3.22 3.12 1xrbA1 HIS 257 H -0.20 0.26 0.09 -0.55 8.41 8.02 1xrbA1 HIS 257 HA 0.12 0.12 0.68 -0.75 4.63 4.80 1xrbA1 HIS 257 HB2 -0.01 0.02 -0.41 -0.04 3.26 2.82 1xrbA1 HIS 257 HB3 -0.02 -0.06 -0.06 -0.04 3.20 3.01 1xrbA1 HIS 257 HD2 0.06 -0.05 0.02 -0.04 6.97 6.96 1xrbA1 HIS 257 HE1 -0.21 0.25 -0.03 -0.04 7.75 7.72 1xrbA1 GLY 258 H 0.15 0.17 0.09 -0.55 8.43 8.30 1xrbA1 GLY 258 HA2 0.20 0.14 0.79 -0.51 4.01 4.62 1xrbA1 GLY 258 HA3 0.17 0.11 0.35 -0.51 4.01 4.12 1xrbA1 GLY 259 H 0.09 0.06 0.12 -0.55 8.43 8.15 1xrbA1 GLY 259 HA2 0.09 0.03 -0.01 -0.51 4.01 3.60 1xrbA1 GLY 259 HA3 0.05 -0.03 0.36 -0.51 4.01 3.88 1xrbA1 GLY 260 H 0.07 0.41 0.18 -0.55 8.43 8.54 1xrbA1 GLY 260 HA2 -0.00 -0.04 -0.38 -0.51 4.01 3.07 1xrbA1 GLY 260 HA3 0.01 0.01 0.20 -0.51 4.01 3.72 1xrbA1 ALA 261 H -0.06 0.07 0.06 -0.55 8.40 7.92 1xrbA1 ALA 261 HA -0.34 0.15 0.76 -0.75 4.34 4.15 1xrbA1 ALA 261 HB3 -0.08 -0.01 0.01 -0.04 1.41 1.29 1xrbA1 PHE 262 H -0.20 -0.01 0.15 -0.55 8.34 7.73 1xrbA1 PHE 262 HA -0.20 0.25 0.68 -0.75 4.62 4.59 1xrbA1 PHE 262 HB2 -0.19 -0.11 0.12 -0.04 3.15 2.94 1xrbA1 PHE 262 HB3 -0.18 0.05 -0.06 -0.04 3.06 2.83 1xrbA1 PHE 262 HD2 -0.74 0.02 -0.33 -0.04 7.28 6.20 1xrbA1 PHE 262 HE2 -0.36 0.14 -0.02 -0.04 7.38 7.10 1xrbA1 PHE 262 HZ -0.01 0.00 0.02 -0.04 7.32 7.29 1xrbA1 SER 263 H 0.08 -0.07 0.12 -0.55 8.46 8.05 1xrbA1 SER 263 HA 0.07 0.10 0.29 -0.75 4.49 4.20 1xrbA1 SER 263 HB2 0.04 -0.09 0.16 -0.04 3.95 4.02 1xrbA1 SER 263 HB3 0.07 0.09 0.18 -0.04 3.93 4.22 1xrbA1 GLY 264 H 0.02 0.10 -0.01 -0.55 8.43 8.00 1xrbA1 GLY 264 HA2 -0.01 0.05 0.21 -0.51 4.01 3.75 1xrbA1 GLY 264 HA3 -0.01 0.27 0.51 -0.51 4.01 4.27 1xrbA1 LYS 265 H -0.08 0.32 -0.23 -0.55 8.42 7.88 1xrbA1 LYS 265 HA -0.10 0.24 1.06 -0.75 4.32 4.76 1xrbA1 LYS 265 HB2 -0.11 0.24 0.18 -0.04 1.87 2.13 1xrbA1 LYS 265 HB3 -0.13 -0.02 0.15 -0.04 1.79 1.74 1xrbA1 LYS 265 HG2 -0.06 -0.03 0.00 -0.04 1.46 1.33 1xrbA1 LYS 265 HG3 -0.05 0.01 -0.41 -0.04 1.46 0.98 1xrbA1 LYS 265 HD2 -0.02 0.23 -0.03 -0.04 1.69 1.83 1xrbA1 LYS 265 HD3 -0.06 -0.15 -0.00 -0.04 1.68 1.43 1xrbA1 LYS 265 HE2 -0.04 -0.05 -0.05 -0.04 2.99 2.81 1xrbA1 LYS 265 HE3 -0.03 -0.03 -0.16 -0.04 2.99 2.72 1xrbA1 ASP 266 H -0.13 0.41 0.19 -0.55 8.40 8.33 1xrbA1 ASP 266 HA -0.26 0.15 0.63 -0.75 4.63 4.40 1xrbA1 ASP 266 HB2 -0.11 0.24 0.13 -0.04 2.71 2.93 1xrbA1 ASP 266 HB3 -0.10 -0.10 0.26 -0.04 2.70 2.72 1xrbA1 PRO 267 HA -0.29 0.08 0.15 -0.51 4.44 3.86 1xrbA1 PRO 267 HB2 -0.12 0.03 -0.09 -0.04 2.28 2.05 1xrbA1 PRO 267 HB3 -0.10 0.03 0.05 -0.04 2.02 1.96 1xrbA1 PRO 267 HG2 0.02 0.19 -0.02 -0.04 2.03 2.17 1xrbA1 PRO 267 HG3 -0.35 0.05 0.11 -0.04 2.03 1.79 1xrbA1 PRO 267 HD2 -0.12 0.17 0.10 -0.04 3.68 3.79 1xrbA1 PRO 267 HD3 -0.20 0.09 0.25 -0.04 3.65 3.76 1xrbA1 SER 268 H -0.17 0.13 -0.40 -0.55 8.46 7.48 1xrbA1 SER 268 HA -0.37 0.10 0.55 -0.75 4.49 4.01 1xrbA1 SER 268 HB2 -0.13 0.01 0.07 -0.04 3.95 3.86 1xrbA1 SER 268 HB3 -0.12 0.05 0.04 -0.04 3.93 3.86 1xrbA1 LYS 269 H -0.19 0.43 -0.25 -0.55 8.42 7.86 1xrbA1 LYS 269 HA -0.13 0.11 0.69 -0.75 4.32 4.24 1xrbA1 LYS 269 HB2 -0.17 0.02 0.15 -0.04 1.87 1.83 1xrbA1 LYS 269 HB3 -0.11 -0.09 0.05 -0.04 1.79 1.59 1xrbA1 LYS 269 HG2 -0.13 0.12 0.16 -0.04 1.46 1.57 1xrbA1 LYS 269 HG3 -0.11 -0.02 0.17 -0.04 1.46 1.46 1xrbA1 LYS 269 HD2 -0.07 -0.04 0.05 -0.04 1.69 1.59 1xrbA1 LYS 269 HD3 -0.08 0.01 -0.02 -0.04 1.68 1.55 1xrbA1 LYS 269 HE2 -0.06 0.02 0.06 -0.04 2.99 2.97 1xrbA1 LYS 269 HE3 -0.05 -0.04 -0.04 -0.04 2.99 2.82 1xrbA1 VAL 270 H -0.17 0.37 0.19 -0.55 8.24 8.08 1xrbA1 VAL 270 HA -0.26 0.07 0.06 -0.75 4.13 3.24 1xrbA1 VAL 270 HB -0.41 -0.04 -0.11 -0.04 2.12 1.52 1xrbA1 VAL 270 HG13 -0.51 0.05 0.00 -0.04 0.97 0.46 1xrbA1 VAL 270 HG23 -0.26 0.04 -0.10 -0.04 0.95 0.58 1xrbA1 ASP 271 H -0.10 0.13 -0.21 -0.55 8.40 7.66 1xrbA1 ASP 271 HA -0.01 0.02 0.20 -0.75 4.63 4.09 1xrbA1 ASP 271 HB2 -0.04 0.03 0.01 -0.04 2.71 2.67 1xrbA1 ASP 271 HB3 0.02 0.03 -0.04 -0.04 2.70 2.67 1xrbA1 ARG 272 H -0.17 0.22 -0.46 -0.55 8.46 7.50 1xrbA1 ARG 272 HA -0.62 0.08 0.65 -0.75 4.34 3.70 1xrbA1 ARG 272 HB2 -0.27 0.01 0.07 -0.04 1.90 1.67 1xrbA1 ARG 272 HB3 -0.34 0.10 0.08 -0.04 1.80 1.60 1xrbA1 ARG 272 HG2 -0.58 0.03 -0.14 -0.04 1.67 0.94 1xrbA1 ARG 272 HG3 -1.20 -0.04 -0.35 -0.04 1.67 0.03 1xrbA1 ARG 272 HD2 -0.87 -0.02 -0.07 -0.04 3.22 2.22 1xrbA1 ARG 272 HD3 -0.81 -0.12 -0.04 -0.04 3.22 2.21 1xrbA1 SER 273 H -0.34 0.51 0.04 -0.55 8.46 8.13 1xrbA1 SER 273 HA -0.42 0.03 0.18 -0.75 4.49 3.52 1xrbA1 SER 273 HB2 -0.15 -0.04 -0.02 -0.04 3.95 3.70 1xrbA1 SER 273 HB3 -0.25 0.02 0.08 -0.04 3.93 3.74 1xrbA1 ALA 274 H -0.19 0.40 -0.04 -0.55 8.40 8.02 1xrbA1 ALA 274 HA 0.01 0.06 0.39 -0.75 4.34 4.05 1xrbA1 ALA 274 HB3 0.04 0.01 -0.10 -0.04 1.41 1.31 1xrbA1 ALA 275 H -0.10 0.32 -0.49 -0.55 8.40 7.58 1xrbA1 ALA 275 HA 0.10 -0.01 0.31 -0.75 4.34 3.99 1xrbA1 ALA 275 HB3 0.07 0.09 0.10 -0.04 1.41 1.63 1xrbA1 TYR 276 H -0.25 0.61 -0.03 -0.55 8.29 8.08 1xrbA1 TYR 276 HA -0.34 0.01 0.51 -0.75 4.56 3.99 1xrbA1 TYR 276 HB2 -0.34 0.12 0.15 -0.04 3.06 2.96 1xrbA1 TYR 276 HB3 -0.46 -0.04 0.02 -0.04 2.98 2.46 1xrbA1 TYR 276 HD2 -0.56 -0.04 -0.08 -0.04 7.15 6.43 1xrbA1 TYR 276 HE2 -0.74 -0.03 -0.03 -0.04 6.85 6.01 1xrbA1 ALA 277 H 0.04 0.71 -0.18 -0.55 8.40 8.42 1xrbA1 ALA 277 HA 0.13 0.02 0.31 -0.75 4.34 4.05 1xrbA1 ALA 277 HB3 0.08 0.02 0.07 -0.04 1.41 1.54 1xrbA1 ALA 278 H 0.05 0.53 -0.36 -0.55 8.40 8.07 1xrbA1 ALA 278 HA -0.02 -0.04 0.19 -0.75 4.34 3.71 1xrbA1 ALA 278 HB3 0.04 -0.00 0.02 -0.04 1.41 1.42 1xrbA1 ARG 279 H -0.03 0.63 -0.07 -0.55 8.46 8.44 1xrbA1 ARG 279 HA -0.05 -0.12 0.49 -0.75 4.34 3.91 1xrbA1 ARG 279 HB2 -0.87 -0.06 0.19 -0.04 1.90 1.12 1xrbA1 ARG 279 HB3 -0.27 0.16 0.23 -0.04 1.80 1.88 1xrbA1 ARG 279 HG2 -0.29 -0.09 -0.01 -0.04 1.67 1.25 1xrbA1 ARG 279 HG3 0.08 0.14 -0.30 -0.04 1.67 1.55 1xrbA1 ARG 279 HD2 0.03 0.05 0.18 -0.04 3.22 3.44 1xrbA1 ARG 279 HD3 -0.01 -0.06 0.13 -0.04 3.22 3.24 1xrbA1 TYR 280 H 0.18 0.56 -0.09 -0.55 8.29 8.39 1xrbA1 TYR 280 HA 0.04 0.13 0.52 -0.75 4.56 4.49 1xrbA1 TYR 280 HB2 0.18 0.00 0.21 -0.04 3.06 3.42 1xrbA1 TYR 280 HB3 0.04 0.15 0.23 -0.04 2.98 3.36 1xrbA1 TYR 280 HD2 0.09 0.15 -0.05 -0.04 7.15 7.30 1xrbA1 TYR 280 HE2 0.24 0.06 0.01 -0.04 6.85 7.13 1xrbA1 VAL 281 H -0.12 0.59 -0.08 -0.55 8.24 8.09 1xrbA1 VAL 281 HA -0.94 0.03 0.22 -0.75 4.13 2.69 1xrbA1 VAL 281 HB -1.08 -0.03 0.01 -0.04 2.12 0.98 1xrbA1 VAL 281 HG13 -0.55 0.03 -0.05 -0.04 0.97 0.36 1xrbA1 VAL 281 HG23 -0.20 -0.03 -0.15 -0.04 0.95 0.54 1xrbA1 ALA 282 H -0.13 0.56 -0.15 -0.55 8.40 8.14 1xrbA1 ALA 282 HA -0.12 -0.10 0.14 -0.75 4.34 3.51 1xrbA1 ALA 282 HB3 -0.09 0.02 -0.18 -0.04 1.41 1.12 1xrbA1 LYS 283 H -0.07 0.73 -0.22 -0.55 8.42 8.31 1xrbA1 LYS 283 HA -0.04 -0.06 0.23 -0.75 4.32 3.70 1xrbA1 LYS 283 HB2 0.04 0.07 0.10 -0.04 1.87 2.04 1xrbA1 LYS 283 HB3 -0.00 0.09 0.04 -0.04 1.79 1.88 1xrbA1 LYS 283 HG2 0.01 -0.09 -0.07 -0.04 1.46 1.27 1xrbA1 LYS 283 HG3 0.03 -0.02 0.05 -0.04 1.46 1.49 1xrbA1 LYS 283 HD2 0.10 -0.06 0.03 -0.04 1.69 1.71 1xrbA1 LYS 283 HD3 0.07 0.09 -0.12 -0.04 1.68 1.68 1xrbA1 LYS 283 HE2 0.03 -0.09 -0.03 -0.04 2.99 2.87 1xrbA1 LYS 283 HE3 0.06 0.09 -0.03 -0.04 2.99 3.06 1xrbA1 ASN 284 H -0.19 0.61 -0.18 -0.55 8.53 8.22 1xrbA1 ASN 284 HD21 -0.06 -0.19 -0.74 -0.04 7.03 6.00 1xrbA1 ASN 284 HD22 -0.06 0.03 -0.33 -0.04 7.74 7.34 1xrbA1 ASN 284 HA -0.08 -0.02 0.41 -0.75 4.76 4.31 1xrbA1 ASN 284 HB2 -0.25 0.27 0.14 -0.04 2.88 3.00 1xrbA1 ASN 284 HB3 -0.00 -0.05 -0.10 -0.04 2.79 2.59 1xrbA1 ILE 285 H -0.10 0.68 -0.13 -0.55 8.25 8.15 1xrbA1 ILE 285 HA -0.03 0.01 0.20 -0.75 4.18 3.60 1xrbA1 ILE 285 HB -0.08 0.14 0.02 -0.04 1.89 1.94 1xrbA1 ILE 285 HG12 0.01 -0.02 -0.10 -0.04 1.49 1.35 1xrbA1 ILE 285 HG13 -0.05 0.17 -0.10 -0.04 1.21 1.20 1xrbA1 ILE 285 HG23 -0.05 -0.04 -0.28 -0.04 0.93 0.52 1xrbA1 ILE 285 HD13 -0.04 -0.04 -0.20 -0.04 0.88 0.56 1xrbA1 VAL 286 H -0.06 0.56 -0.28 -0.55 8.24 7.91 1xrbA1 VAL 286 HA -0.04 0.03 0.40 -0.75 4.13 3.76 1xrbA1 VAL 286 HB -0.05 0.13 -0.02 -0.04 2.12 2.14 1xrbA1 VAL 286 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.71 1xrbA1 VAL 286 HG23 -0.09 -0.03 -0.35 -0.04 0.95 0.44 1xrbA1 ALA 287 H -0.04 0.55 -0.18 -0.55 8.40 8.19 1xrbA1 ALA 287 HA -0.02 0.03 0.40 -0.75 4.34 3.99 1xrbA1 ALA 287 HB3 -0.03 0.01 0.13 -0.04 1.41 1.49 1xrbA1 ALA 288 H -0.04 0.51 -0.29 -0.55 8.40 8.04 1xrbA1 ALA 288 HA -0.03 0.04 0.54 -0.75 4.34 4.14 1xrbA1 ALA 288 HB3 -0.05 0.00 0.04 -0.04 1.41 1.36 1xrbA1 GLY 289 H -0.02 0.43 -0.72 -0.55 8.43 7.58 1xrbA1 GLY 289 HA2 -0.01 0.09 0.29 -0.51 4.01 3.87 1xrbA1 GLY 289 HA3 -0.01 0.00 0.43 -0.51 4.01 3.92 1xrbA1 LEU 290 H -0.03 0.48 -0.11 -0.55 8.37 8.16 1xrbA1 LEU 290 HA -0.01 0.24 0.84 -0.75 4.35 4.66 1xrbA1 LEU 290 HB2 -0.02 0.08 0.01 -0.04 1.64 1.66 1xrbA1 LEU 290 HB3 -0.01 -0.16 -0.06 -0.04 1.64 1.37 1xrbA1 LEU 290 HG -0.01 0.06 -0.04 -0.04 1.64 1.61 1xrbA1 LEU 290 HD13 -0.03 0.04 -0.34 -0.04 0.93 0.56 1xrbA1 LEU 290 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.68 1xrbA1 ALA 291 H -0.02 0.32 -0.05 -0.55 8.40 8.09 1xrbA1 ALA 291 HA -0.00 0.42 0.52 -0.75 4.34 4.53 1xrbA1 ALA 291 HB3 -0.02 -0.07 -0.26 -0.04 1.41 1.02 1xrbA1 ASP 292 H 0.01 0.24 0.14 -0.55 8.40 8.25 1xrbA1 ASP 292 HA -0.01 0.23 0.79 -0.75 4.63 4.89 1xrbA1 ASP 292 HB2 0.02 -0.03 0.11 -0.04 2.71 2.78 1xrbA1 ASP 292 HB3 0.01 -0.05 0.11 -0.04 2.70 2.72 1xrbA1 ARG 293 H 0.02 0.08 0.05 -0.55 8.46 8.06 1xrbA1 ARG 293 HA -0.16 0.22 0.60 -0.75 4.34 4.24 1xrbA1 ARG 293 HB2 -0.12 0.05 0.04 -0.04 1.90 1.83 1xrbA1 ARG 293 HB3 -0.10 -0.00 0.15 -0.04 1.80 1.81 1xrbA1 ARG 293 HG2 0.04 -0.15 -0.18 -0.04 1.67 1.34 1xrbA1 ARG 293 HG3 0.16 -0.05 0.01 -0.04 1.67 1.75 1xrbA1 ARG 293 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.10 1xrbA1 ARG 293 HD3 -0.03 0.05 -0.03 -0.04 3.22 3.17 1xrbA1 CYS 294 H -0.38 0.64 0.28 -0.55 8.50 8.49 1xrbA1 CYS 294 HA -0.14 0.29 0.96 -0.75 4.58 4.94 1xrbA1 CYS 294 HB2 -0.09 -0.06 -0.37 -0.04 2.97 2.41 1xrbA1 CYS 294 HB3 -0.15 0.04 0.02 -0.04 2.97 2.85 1xrbA1 GLU 295 H -0.22 0.58 0.39 -0.55 8.60 8.81 1xrbA1 GLU 295 HA 0.19 0.36 1.06 -0.75 4.29 5.16 1xrbA1 GLU 295 HB2 0.45 0.01 0.11 -0.04 2.09 2.62 1xrbA1 GLU 295 HB3 0.05 -0.10 0.10 -0.04 1.99 2.00 1xrbA1 GLU 295 HG2 0.32 0.09 0.05 -0.04 2.34 2.75 1xrbA1 GLU 295 HG3 0.33 0.01 0.07 -0.04 2.34 2.71 1xrbA1 ILE 296 H 0.11 0.62 0.30 -0.55 8.25 8.73 1xrbA1 ILE 296 HA -0.04 0.14 0.98 -0.75 4.18 4.51 1xrbA1 ILE 296 HB -0.03 -0.05 0.00 -0.04 1.89 1.77 1xrbA1 ILE 296 HG12 -0.04 0.03 -0.16 -0.04 1.49 1.28 1xrbA1 ILE 296 HG13 -0.08 0.06 -0.05 -0.04 1.21 1.10 1xrbA1 ILE 296 HG23 -0.07 0.02 -0.03 -0.04 0.93 0.81 1xrbA1 ILE 296 HD13 -0.08 0.02 -0.28 -0.04 0.88 0.50 1xrbA1 GLN 297 H -0.13 0.19 0.04 -0.55 8.47 8.02 1xrbA1 GLN 297 HE21 -0.09 0.01 -0.09 -0.04 6.97 6.76 1xrbA1 GLN 297 HE22 -0.17 -0.01 -0.13 -0.04 7.69 7.34 1xrbA1 GLN 297 HA -0.51 0.18 0.89 -0.75 4.36 4.17 1xrbA1 GLN 297 HB2 -0.96 -0.01 -0.04 -0.04 2.15 1.11 1xrbA1 GLN 297 HB3 -0.32 -0.01 0.04 -0.04 2.02 1.69 1xrbA1 GLN 297 HG2 -0.38 0.07 -0.37 -0.04 2.40 1.67 1xrbA1 GLN 297 HG3 -1.03 -0.01 -0.01 -0.04 2.39 1.29 1xrbA1 VAL 298 H -0.16 0.18 0.07 -0.55 8.24 7.78 1xrbA1 VAL 298 HA -0.18 0.38 1.01 -0.75 4.13 4.58 1xrbA1 VAL 298 HB -0.34 0.10 0.12 -0.04 2.12 1.96 1xrbA1 VAL 298 HG13 -0.08 -0.01 0.01 -0.04 0.97 0.85 1xrbA1 VAL 298 HG23 0.07 -0.02 -0.08 -0.04 0.95 0.88 1xrbA1 SER 299 H -0.31 0.46 0.29 -0.55 8.46 8.36 1xrbA1 SER 299 HA -0.06 0.26 0.93 -0.75 4.49 4.88 1xrbA1 SER 299 HB2 -0.06 0.06 0.19 -0.04 3.95 4.10 1xrbA1 SER 299 HB3 -0.11 -0.04 -0.02 -0.04 3.93 3.72 1xrbA1 TYR 300 H 0.09 0.52 0.37 -0.55 8.29 8.71 1xrbA1 TYR 300 HA -0.01 0.04 0.88 -0.75 4.56 4.71 1xrbA1 TYR 300 HB2 -0.02 -0.04 -0.06 -0.04 3.06 2.90 1xrbA1 TYR 300 HB3 -0.01 0.12 0.07 -0.04 2.98 3.12 1xrbA1 TYR 300 HD2 -0.01 -0.01 -0.25 -0.04 7.15 6.83 1xrbA1 TYR 300 HE2 -0.01 0.10 -0.09 -0.04 6.85 6.80 1xrbA1 ALA 301 H 0.12 0.35 0.24 -0.55 8.40 8.56 1xrbA1 ALA 301 HA 0.05 0.13 0.94 -0.75 4.34 4.70 1xrbA1 ALA 301 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1xrbA1 ILE 302 H 0.03 0.11 0.11 -0.55 8.25 7.95 1xrbA1 ILE 302 HA 0.03 0.23 0.23 -0.75 4.18 3.91 1xrbA1 ILE 302 HB 0.01 -0.14 0.01 -0.04 1.89 1.73 1xrbA1 ILE 302 HG12 0.01 0.10 -0.19 -0.04 1.49 1.36 1xrbA1 ILE 302 HG13 0.01 -0.02 0.10 -0.04 1.21 1.26 1xrbA1 ILE 302 HG23 0.01 0.01 0.12 -0.04 0.93 1.03 1xrbA1 ILE 302 HD13 0.00 -0.01 0.04 -0.04 0.88 0.87 1xrbA1 GLY 303 H 0.03 0.69 0.37 -0.55 8.43 8.98 1xrbA1 GLY 303 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 1xrbA1 GLY 303 HA3 0.01 0.05 0.51 -0.51 4.01 4.07 1xrbA1 VAL 304 H 0.04 0.24 -0.41 -0.55 8.24 7.56 1xrbA1 VAL 304 HA 0.03 0.11 0.74 -0.75 4.13 4.25 1xrbA1 VAL 304 HB 0.05 -0.01 0.07 -0.04 2.12 2.19 1xrbA1 VAL 304 HG13 0.02 0.03 0.04 -0.04 0.97 1.02 1xrbA1 VAL 304 HG23 0.02 0.01 -0.06 -0.04 0.95 0.87 1xrbA1 ALA 305 H 0.04 0.07 0.13 -0.55 8.40 8.09 1xrbA1 ALA 305 HA 0.11 0.15 1.09 -0.75 4.34 4.93 1xrbA1 ALA 305 HB3 0.05 0.02 -0.17 -0.04 1.41 1.27 1xrbA1 GLU 306 H 0.04 -0.04 0.12 -0.55 8.60 8.17 1xrbA1 GLU 306 HA 0.05 0.13 0.62 -0.75 4.29 4.34 1xrbA1 GLU 306 HB2 0.02 -0.09 0.14 -0.04 2.09 2.11 1xrbA1 GLU 306 HB3 -0.00 0.06 -0.05 -0.04 1.99 1.95 1xrbA1 GLU 306 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1xrbA1 GLU 306 HG3 -0.00 0.09 0.04 -0.04 2.34 2.43 1xrbA1 PRO 307 HA -0.40 0.05 0.68 -0.51 4.44 4.26 1xrbA1 PRO 307 HB2 -0.16 -0.05 -0.01 -0.04 2.28 2.02 1xrbA1 PRO 307 HB3 -0.41 0.09 0.14 -0.04 2.02 1.80 1xrbA1 PRO 307 HG2 -0.09 -0.03 0.04 -0.04 2.03 1.91 1xrbA1 PRO 307 HG3 -0.47 0.11 0.08 -0.04 2.03 1.72 1xrbA1 PRO 307 HD2 0.01 0.00 0.13 -0.04 3.68 3.77 1xrbA1 PRO 307 HD3 0.11 0.37 0.02 -0.04 3.65 4.11 1xrbA1 THR 308 H -0.16 0.11 0.09 -0.55 8.28 7.77 1xrbA1 THR 308 HA -0.06 0.12 0.55 -0.75 4.39 4.25 1xrbA1 THR 308 HB -0.05 0.00 -0.05 -0.04 4.32 4.18 1xrbA1 THR 308 HG23 -0.02 0.00 -0.00 -0.04 1.22 1.16 1xrbA1 SER 309 H -0.19 0.18 -0.06 -0.55 8.46 7.84 1xrbA1 SER 309 HA -0.08 0.18 0.37 -0.75 4.49 4.20 1xrbA1 SER 309 HB2 -0.08 0.08 0.12 -0.04 3.95 4.03 1xrbA1 SER 309 HB3 -0.07 0.05 -0.12 -0.04 3.93 3.75 1xrbA1 ILE 310 H -0.08 0.33 0.06 -0.55 8.25 8.01 1xrbA1 ILE 310 HA -0.11 0.33 0.39 -0.75 4.18 4.04 1xrbA1 ILE 310 HB -0.05 0.00 0.07 -0.04 1.89 1.88 1xrbA1 ILE 310 HG12 -0.10 0.08 0.22 -0.04 1.49 1.65 1xrbA1 ILE 310 HG13 -0.08 -0.02 -0.23 -0.04 1.21 0.84 1xrbA1 ILE 310 HG23 -0.04 0.00 0.00 -0.04 0.93 0.85 1xrbA1 ILE 310 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.80 1xrbA1 VAL 312 H -0.06 0.12 0.13 -0.55 8.24 7.88 1xrbA1 VAL 312 HA -0.08 0.06 0.35 -0.75 4.13 3.71 1xrbA1 VAL 312 HB -0.08 0.04 -0.04 -0.04 2.12 2.00 1xrbA1 VAL 312 HG13 -0.04 -0.00 -0.05 -0.04 0.97 0.83 1xrbA1 VAL 312 HG23 -0.06 -0.03 -0.14 -0.04 0.95 0.68 1xrbA1 GLU 313 H -0.19 0.63 0.17 -0.55 8.60 8.66 1xrbA1 GLU 313 HA -0.23 0.15 0.54 -0.75 4.29 4.00 1xrbA1 GLU 313 HB2 -0.23 0.03 0.05 -0.04 2.09 1.90 1xrbA1 GLU 313 HB3 -0.79 -0.05 0.18 -0.04 1.99 1.29 1xrbA1 GLU 313 HG2 -0.74 -0.04 -0.13 -0.04 2.34 1.39 1xrbA1 GLU 313 HG3 -0.31 0.10 -0.13 -0.04 2.34 1.96 1xrbA1 THR 314 H -0.18 0.25 -0.03 -0.55 8.28 7.77 1xrbA1 THR 314 HA -0.09 0.49 0.68 -0.75 4.39 4.71 1xrbA1 THR 314 HB -0.03 -0.08 -0.03 -0.04 4.32 4.14 1xrbA1 THR 314 HG23 -0.07 0.03 -0.13 -0.04 1.22 1.01 1xrbA1 PHE 315 H 0.35 0.44 -0.07 -0.55 8.34 8.51 1xrbA1 PHE 315 HA 0.01 0.09 0.50 -0.75 4.62 4.46 1xrbA1 PHE 315 HB2 0.01 0.04 0.19 -0.04 3.15 3.35 1xrbA1 PHE 315 HB3 0.01 0.03 0.08 -0.04 3.06 3.14 1xrbA1 PHE 315 HD2 0.01 0.04 -0.01 -0.04 7.28 7.27 1xrbA1 PHE 315 HE2 -0.00 -0.04 -0.22 -0.04 7.38 7.08 1xrbA1 PHE 315 HZ 0.35 -0.02 -0.05 -0.04 7.32 7.55 1xrbA1 GLY 316 H 0.05 0.36 0.08 -0.55 8.43 8.37 1xrbA1 GLY 316 HA2 0.03 0.00 0.30 -0.51 4.01 3.84 1xrbA1 GLY 316 HA3 0.06 0.09 0.17 -0.51 4.01 3.81 1xrbA1 THR 317 H 0.04 -0.04 -0.39 -0.55 8.28 7.35 1xrbA1 THR 317 HA 0.03 0.34 0.75 -0.75 4.39 4.76 1xrbA1 THR 317 HB 0.03 -0.32 0.27 -0.04 4.32 4.26 1xrbA1 THR 317 HG23 0.05 0.08 -0.04 -0.04 1.22 1.27 1xrbA1 GLU 318 H 0.01 -0.02 -0.19 -0.55 8.60 7.86 1xrbA1 GLU 318 HA -0.00 0.18 0.38 -0.75 4.29 4.09 1xrbA1 GLU 318 HB2 0.00 -0.03 0.00 -0.04 2.09 2.02 1xrbA1 GLU 318 HB3 -0.00 0.17 0.21 -0.04 1.99 2.32 1xrbA1 GLU 318 HG2 -0.01 -0.02 0.11 -0.04 2.34 2.37 1xrbA1 GLU 318 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.28 1xrbA1 LYS 319 H -0.00 0.54 0.28 -0.55 8.42 8.68 1xrbA1 LYS 319 HA 0.00 0.03 0.27 -0.75 4.32 3.87 1xrbA1 LYS 319 HB2 -0.00 0.20 0.08 -0.04 1.87 2.10 1xrbA1 LYS 319 HB3 -0.00 -0.02 0.26 -0.04 1.79 1.99 1xrbA1 LYS 319 HG2 0.00 -0.06 0.05 -0.04 1.46 1.40 1xrbA1 LYS 319 HG3 0.00 0.06 0.18 -0.04 1.46 1.67 1xrbA1 LYS 319 HD2 -0.00 -0.02 -0.63 -0.04 1.69 1.00 1xrbA1 LYS 319 HD3 -0.00 0.11 -0.24 -0.04 1.68 1.51 1xrbA1 LYS 319 HE2 0.00 -0.06 -0.17 -0.04 2.99 2.72 1xrbA1 LYS 319 HE3 0.00 -0.07 -0.07 -0.04 2.99 2.82 1xrbA1 VAL 320 H -0.00 0.08 0.06 -0.55 8.24 7.83 1xrbA1 VAL 320 HA 0.00 0.09 0.48 -0.75 4.13 3.95 1xrbA1 VAL 320 HB -0.00 0.41 0.17 -0.04 2.12 2.66 1xrbA1 VAL 320 HG13 -0.00 -0.03 -0.13 -0.04 0.97 0.77 1xrbA1 VAL 320 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.89 1xrbA1 PRO 321 HA -0.00 0.03 0.49 -0.51 4.44 4.44 1xrbA1 PRO 321 HB2 -0.00 -0.10 0.07 -0.04 2.28 2.21 1xrbA1 PRO 321 HB3 -0.00 0.11 0.13 -0.04 2.02 2.21 1xrbA1 PRO 321 HG2 0.00 -0.14 0.13 -0.04 2.03 1.98 1xrbA1 PRO 321 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 1xrbA1 PRO 321 HD2 0.00 0.21 0.23 -0.04 3.68 4.08 1xrbA1 PRO 321 HD3 0.00 0.19 0.18 -0.04 3.65 3.98 1xrbA1 SER 322 H -0.01 0.18 0.22 -0.55 8.46 8.30 1xrbA1 SER 322 HA -0.02 0.11 0.26 -0.75 4.49 4.09 1xrbA1 SER 322 HB2 -0.03 0.07 0.04 -0.04 3.95 4.00 1xrbA1 SER 322 HB3 -0.03 0.04 0.14 -0.04 3.93 4.03 1xrbA1 GLU 323 H -0.01 0.05 -0.23 -0.55 8.60 7.87 1xrbA1 GLU 323 HA -0.01 0.09 0.47 -0.75 4.29 4.09 1xrbA1 GLU 323 HB2 -0.00 0.08 0.05 -0.04 2.09 2.17 1xrbA1 GLU 323 HB3 -0.00 0.03 0.11 -0.04 1.99 2.08 1xrbA1 GLU 323 HG2 -0.00 0.02 0.04 -0.04 2.34 2.36 1xrbA1 GLU 323 HG3 -0.00 -0.16 -0.01 -0.04 2.34 2.13 1xrbA1 GLN 324 H 0.00 0.14 -0.10 -0.55 8.47 7.96 1xrbA1 GLN 324 HE21 0.00 0.02 0.04 -0.04 6.97 7.00 1xrbA1 GLN 324 HE22 0.00 -0.08 0.04 -0.04 7.69 7.61 1xrbA1 GLN 324 HA 0.02 0.00 0.19 -0.75 4.36 3.81 1xrbA1 GLN 324 HB2 0.01 0.11 0.13 -0.04 2.15 2.36 1xrbA1 GLN 324 HB3 0.02 0.09 -0.01 -0.04 2.02 2.07 1xrbA1 GLN 324 HG2 0.01 0.05 0.05 -0.04 2.40 2.47 1xrbA1 GLN 324 HG3 0.01 -0.12 0.03 -0.04 2.39 2.27 1xrbA1 LEU 325 H 0.01 0.41 -0.33 -0.55 8.37 7.91 1xrbA1 LEU 325 HA 0.03 0.08 0.43 -0.75 4.35 4.14 1xrbA1 LEU 325 HB2 -0.01 -0.05 0.04 -0.04 1.64 1.57 1xrbA1 LEU 325 HB3 -0.00 -0.04 -0.08 -0.04 1.64 1.47 1xrbA1 LEU 325 HG 0.00 0.08 -0.18 -0.04 1.64 1.50 1xrbA1 LEU 325 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.69 1xrbA1 LEU 325 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1xrbA1 THR 326 H 0.01 0.65 -0.11 -0.55 8.28 8.28 1xrbA1 THR 326 HA 0.01 -0.04 0.25 -0.75 4.39 3.86 1xrbA1 THR 326 HB -0.00 0.07 0.14 -0.04 4.32 4.49 1xrbA1 THR 326 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 1xrbA1 LEU 327 H 0.02 0.49 -0.18 -0.55 8.37 8.15 1xrbA1 LEU 327 HA 0.01 -0.02 0.41 -0.75 4.35 4.00 1xrbA1 LEU 327 HB2 0.02 -0.03 0.06 -0.04 1.64 1.64 1xrbA1 LEU 327 HB3 0.04 0.24 0.22 -0.04 1.64 2.09 1xrbA1 LEU 327 HG 0.01 -0.06 -0.01 -0.04 1.64 1.54 1xrbA1 LEU 327 HD13 0.02 -0.01 0.00 -0.04 0.93 0.91 1xrbA1 LEU 327 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1xrbA1 LEU 328 H 0.07 0.64 -0.05 -0.55 8.37 8.49 1xrbA1 LEU 328 HA 0.13 -0.04 0.09 -0.75 4.35 3.78 1xrbA1 LEU 328 HB2 0.14 0.09 0.05 -0.04 1.64 1.88 1xrbA1 LEU 328 HB3 0.30 -0.05 -0.01 -0.04 1.64 1.84 1xrbA1 LEU 328 HG 0.13 -0.06 -0.04 -0.04 1.64 1.63 1xrbA1 LEU 328 HD13 0.05 0.09 -0.15 -0.04 0.93 0.89 1xrbA1 LEU 328 HD23 0.16 -0.02 -0.12 -0.04 0.89 0.87 1xrbA1 VAL 329 H 0.12 0.56 -0.30 -0.55 8.24 8.07 1xrbA1 VAL 329 HA 0.45 -0.01 0.36 -0.75 4.13 4.17 1xrbA1 VAL 329 HB 0.08 0.12 0.14 -0.04 2.12 2.41 1xrbA1 VAL 329 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.88 1xrbA1 VAL 329 HG23 0.06 -0.00 -0.06 -0.04 0.95 0.91 1xrbA1 ARG 330 H 0.08 0.50 -0.05 -0.55 8.46 8.45 1xrbA1 ARG 330 HA 0.09 0.08 0.41 -0.75 4.34 4.17 1xrbA1 ARG 330 HB2 0.02 0.15 0.14 -0.04 1.90 2.16 1xrbA1 ARG 330 HB3 0.01 -0.07 0.07 -0.04 1.80 1.77 1xrbA1 ARG 330 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 1xrbA1 ARG 330 HG3 0.03 -0.04 0.02 -0.04 1.67 1.64 1xrbA1 ARG 330 HD2 0.01 -0.12 0.01 -0.04 3.22 3.08 1xrbA1 ARG 330 HD3 0.03 0.40 0.16 -0.04 3.22 3.76 1xrbA1 GLU 331 H 0.00 0.25 -0.42 -0.55 8.60 7.89 1xrbA1 GLU 331 HA -0.19 0.05 0.62 -0.75 4.29 4.01 1xrbA1 GLU 331 HB2 -0.23 -0.06 0.01 -0.04 2.09 1.77 1xrbA1 GLU 331 HB3 -0.31 0.05 0.11 -0.04 1.99 1.81 1xrbA1 GLU 331 HG2 -0.76 -0.03 -0.05 -0.04 2.34 1.45 1xrbA1 GLU 331 HG3 -1.80 0.03 -0.30 -0.04 2.34 0.24 1xrbA1 PHE 332 H -0.03 0.67 0.06 -0.55 8.34 8.49 1xrbA1 PHE 332 HA -0.27 0.08 0.06 -0.75 4.62 3.74 1xrbA1 PHE 332 HB2 -0.90 0.07 0.04 -0.04 3.15 2.31 1xrbA1 PHE 332 HB3 -0.79 -0.07 0.07 -0.04 3.06 2.22 1xrbA1 PHE 332 HD2 -0.14 0.11 0.00 -0.04 7.28 7.20 1xrbA1 PHE 332 HE2 -0.06 -0.05 -0.04 -0.04 7.38 7.20 1xrbA1 PHE 332 HZ -0.05 -0.05 -0.00 -0.04 7.32 7.18 1xrbA1 PHE 333 H -0.04 0.30 -0.61 -0.55 8.34 7.43 1xrbA1 PHE 333 HA 0.14 0.09 0.83 -0.75 4.62 4.92 1xrbA1 PHE 333 HB2 0.09 0.16 0.04 -0.04 3.15 3.40 1xrbA1 PHE 333 HB3 0.13 -0.05 -0.19 -0.04 3.06 2.91 1xrbA1 PHE 333 HD2 0.18 0.10 -0.00 -0.04 7.28 7.52 1xrbA1 PHE 333 HE2 -0.05 -0.02 -0.12 -0.04 7.38 7.15 1xrbA1 PHE 333 HZ -0.12 -0.02 -0.11 -0.04 7.32 7.03 1xrbA1 ASP 334 H 0.19 0.22 0.01 -0.55 8.40 8.27 1xrbA1 ASP 334 HA 0.09 0.15 0.50 -0.75 4.63 4.62 1xrbA1 ASP 334 HB2 0.08 0.07 0.07 -0.04 2.71 2.89 1xrbA1 ASP 334 HB3 0.11 0.04 0.13 -0.04 2.70 2.93 1xrbA1 LEU 335 H 0.13 0.44 0.11 -0.55 8.37 8.50 1xrbA1 LEU 335 HA 0.15 0.15 0.43 -0.75 4.35 4.33 1xrbA1 LEU 335 HB2 0.07 0.02 0.08 -0.04 1.64 1.77 1xrbA1 LEU 335 HB3 0.14 -0.04 0.15 -0.04 1.64 1.85 1xrbA1 LEU 335 HG 0.06 -0.06 -0.05 -0.04 1.64 1.54 1xrbA1 LEU 335 HD13 0.14 -0.02 -0.29 -0.04 0.93 0.71 1xrbA1 LEU 335 HD23 0.11 0.06 -0.10 -0.04 0.89 0.92 1xrbA1 ARG 336 H 0.11 -0.02 -0.69 -0.55 8.46 7.31 1xrbA1 ARG 336 HA 0.18 0.37 0.53 -0.75 4.34 4.67 1xrbA1 ARG 336 HB2 0.09 -0.12 0.01 -0.04 1.90 1.85 1xrbA1 ARG 336 HB3 0.11 0.10 -0.04 -0.04 1.80 1.93 1xrbA1 ARG 336 HG2 0.09 0.14 -0.48 -0.04 1.67 1.37 1xrbA1 ARG 336 HG3 0.08 -0.08 -0.10 -0.04 1.67 1.52 1xrbA1 ARG 336 HD2 0.05 0.08 -0.16 -0.04 3.22 3.15 1xrbA1 ARG 336 HD3 0.04 -0.05 -0.13 -0.04 3.22 3.04 1xrbA1 PRO 337 HA -0.14 0.01 0.36 -0.51 4.44 4.16 1xrbA1 PRO 337 HB2 0.25 0.18 0.12 -0.04 2.28 2.79 1xrbA1 PRO 337 HB3 -0.08 -0.01 0.11 -0.04 2.02 2.00 1xrbA1 PRO 337 HG2 0.03 -0.01 0.16 -0.04 2.03 2.16 1xrbA1 PRO 337 HG3 -0.30 -0.03 0.13 -0.04 2.03 1.80 1xrbA1 PRO 337 HD2 0.14 0.14 0.29 -0.04 3.68 4.21 1xrbA1 PRO 337 HD3 0.28 0.29 0.31 -0.04 3.65 4.49 1xrbA1 TYR 338 H 0.35 0.35 -0.12 -0.55 8.29 8.32 1xrbA1 TYR 338 HA -0.01 0.08 -0.04 -0.75 4.56 3.83 1xrbA1 TYR 338 HB2 -0.00 0.10 -0.04 -0.04 3.06 3.08 1xrbA1 TYR 338 HB3 -0.00 -0.06 0.00 -0.04 2.98 2.88 1xrbA1 TYR 338 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 1xrbA1 TYR 338 HE2 -0.04 0.03 -0.05 -0.04 6.85 6.75 1xrbA1 GLY 339 H 0.11 0.22 -0.73 -0.55 8.43 7.49 1xrbA1 GLY 339 HA2 0.08 -0.05 0.30 -0.51 4.01 3.83 1xrbA1 GLY 339 HA3 0.09 0.02 0.29 -0.51 4.01 3.89 1xrbA1 LEU 340 H 0.05 0.66 -0.04 -0.55 8.37 8.50 1xrbA1 LEU 340 HA 0.08 0.03 0.24 -0.75 4.35 3.94 1xrbA1 LEU 340 HB2 -0.05 0.03 0.01 -0.04 1.64 1.59 1xrbA1 LEU 340 HB3 0.01 -0.05 -0.10 -0.04 1.64 1.46 1xrbA1 LEU 340 HG 0.01 -0.05 -0.21 -0.04 1.64 1.36 1xrbA1 LEU 340 HD13 0.11 0.04 -0.06 -0.04 0.93 0.98 1xrbA1 LEU 340 HD23 -0.06 0.05 -0.18 -0.04 0.89 0.67 1xrbA1 ILE 341 H -0.05 0.34 -0.36 -0.55 8.25 7.63 1xrbA1 ILE 341 HA -0.01 -0.02 0.05 -0.75 4.18 3.46 1xrbA1 ILE 341 HB -0.04 0.16 0.04 -0.04 1.89 2.01 1xrbA1 ILE 341 HG12 -0.20 -0.04 -0.14 -0.04 1.49 1.06 1xrbA1 ILE 341 HG13 -0.15 -0.01 -0.11 -0.04 1.21 0.90 1xrbA1 ILE 341 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.71 1xrbA1 ILE 341 HD13 -0.47 0.04 -0.11 -0.04 0.88 0.30 1xrbA1 GLN 342 H 0.04 0.38 -0.43 -0.55 8.47 7.92 1xrbA1 GLN 342 HE21 0.05 -0.03 0.02 -0.04 6.97 6.97 1xrbA1 GLN 342 HE22 0.05 0.01 0.07 -0.04 7.69 7.79 1xrbA1 GLN 342 HA 0.06 -0.03 0.23 -0.75 4.36 3.86 1xrbA1 GLN 342 HB2 0.07 0.06 0.14 -0.04 2.15 2.38 1xrbA1 GLN 342 HB3 0.07 0.44 0.25 -0.04 2.02 2.73 1xrbA1 GLN 342 HG2 0.06 -0.05 0.06 -0.04 2.40 2.43 1xrbA1 GLN 342 HG3 0.06 -0.02 0.10 -0.04 2.39 2.48 1xrbA1 LEU 344 H 0.04 0.56 0.00 -0.55 8.37 8.43 1xrbA1 LEU 344 HA -0.04 -0.08 0.26 -0.75 4.35 3.73 1xrbA1 LEU 344 HB2 0.06 0.09 -0.06 -0.04 1.64 1.69 1xrbA1 LEU 344 HB3 0.11 -0.13 -0.03 -0.04 1.64 1.55 1xrbA1 LEU 344 HG -0.08 0.04 0.06 -0.04 1.64 1.62 1xrbA1 LEU 344 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 1xrbA1 LEU 344 HD23 -0.76 -0.02 -0.09 -0.04 0.89 -0.02 1xrbA1 ASP 345 H 0.07 0.41 -1.18 -0.55 8.40 7.16 1xrbA1 ASP 345 HA 0.11 0.01 0.38 -0.75 4.63 4.37 1xrbA1 ASP 345 HB2 0.08 0.03 0.07 -0.04 2.71 2.85 1xrbA1 ASP 345 HB3 0.09 0.03 0.07 -0.04 2.70 2.84 1xrbA1 LEU 346 H 0.10 0.42 -0.04 -0.55 8.37 8.31 1xrbA1 LEU 346 HA 0.27 0.21 0.44 -0.75 4.35 4.50 1xrbA1 LEU 346 HB2 0.07 -0.04 0.02 -0.04 1.64 1.65 1xrbA1 LEU 346 HB3 0.22 -0.07 0.08 -0.04 1.64 1.83 1xrbA1 LEU 346 HG 0.13 0.07 -0.33 -0.04 1.64 1.48 1xrbA1 LEU 346 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.81 1xrbA1 LEU 346 HD23 0.38 0.03 -0.15 -0.04 0.89 1.10 1xrbA1 LEU 347 H -0.02 0.12 -0.32 -0.55 8.37 7.60 1xrbA1 LEU 347 HA -0.00 0.08 0.29 -0.75 4.35 3.97 1xrbA1 LEU 347 HB2 -0.22 -0.02 0.16 -0.04 1.64 1.52 1xrbA1 LEU 347 HB3 -0.11 0.07 0.14 -0.04 1.64 1.69 1xrbA1 LEU 347 HG -0.03 -0.09 -0.02 -0.04 1.64 1.47 1xrbA1 LEU 347 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1xrbA1 LEU 347 HD23 -0.04 0.07 -0.04 -0.04 0.89 0.84 1xrbA1 HIS 348 H 0.19 0.64 0.38 -0.55 8.41 9.08 1xrbA1 HIS 348 HA 0.07 0.19 0.63 -0.75 4.63 4.76 1xrbA1 HIS 348 HB2 0.02 -0.00 -0.16 -0.04 3.26 3.08 1xrbA1 HIS 348 HB3 0.02 0.00 -0.08 -0.04 3.20 3.09 1xrbA1 HIS 348 HD2 0.05 0.36 -0.33 -0.04 6.97 7.00 1xrbA1 HIS 348 HE1 0.03 -0.07 -0.02 -0.04 7.75 7.64 1xrbA1 PRO 349 HA 0.16 -0.04 0.69 -0.51 4.44 4.74 1xrbA1 PRO 349 HB2 0.08 -0.04 0.17 -0.04 2.28 2.45 1xrbA1 PRO 349 HB3 0.09 0.14 0.10 -0.04 2.02 2.31 1xrbA1 PRO 349 HG2 0.08 0.04 0.11 -0.04 2.03 2.22 1xrbA1 PRO 349 HG3 0.08 0.07 0.04 -0.04 2.03 2.18 1xrbA1 PRO 349 HD2 0.18 0.16 0.15 -0.04 3.68 4.12 1xrbA1 PRO 349 HD3 0.10 0.20 -0.11 -0.04 3.65 3.81 1xrbA1 ILE 350 H -0.19 0.52 0.20 -0.55 8.25 8.23 1xrbA1 ILE 350 HA -0.04 0.24 0.83 -0.75 4.18 4.45 1xrbA1 ILE 350 HB -0.17 -0.01 0.15 -0.04 1.89 1.82 1xrbA1 ILE 350 HG12 -0.18 0.06 -0.07 -0.04 1.49 1.27 1xrbA1 ILE 350 HG13 -1.15 -0.02 0.02 -0.04 1.21 0.01 1xrbA1 ILE 350 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.80 1xrbA1 ILE 350 HD13 -0.07 0.01 0.03 -0.04 0.88 0.81 1xrbA1 TYR 351 H 0.04 0.03 0.03 -0.55 8.29 7.84 1xrbA1 TYR 351 HA 0.06 0.20 0.14 -0.75 4.56 4.21 1xrbA1 TYR 351 HB2 0.05 -0.03 0.15 -0.04 3.06 3.19 1xrbA1 TYR 351 HB3 0.05 -0.02 0.07 -0.04 2.98 3.04 1xrbA1 TYR 351 HD2 0.08 -0.04 0.09 -0.04 7.15 7.24 1xrbA1 TYR 351 HE2 0.16 0.11 0.14 -0.04 6.85 7.22 1xrbA1 LYS 352 H 0.11 0.08 -0.08 -0.55 8.42 7.97 1xrbA1 LYS 352 HA 0.08 -0.02 0.11 -0.75 4.32 3.73 1xrbA1 LYS 352 HB2 0.07 -0.02 -0.00 -0.04 1.87 1.89 1xrbA1 LYS 352 HB3 0.07 0.06 0.01 -0.04 1.79 1.89 1xrbA1 LYS 352 HG2 0.05 0.02 -0.13 -0.04 1.46 1.36 1xrbA1 LYS 352 HG3 0.06 0.01 -0.02 -0.04 1.46 1.47 1xrbA1 LYS 352 HD2 0.06 -0.01 -0.04 -0.04 1.69 1.66 1xrbA1 LYS 352 HD3 0.05 0.05 -0.09 -0.04 1.68 1.66 1xrbA1 LYS 352 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.93 1xrbA1 LYS 352 HE3 0.05 -0.03 -0.05 -0.04 2.99 2.92 1xrbA1 GLU 353 H 0.08 0.18 -0.33 -0.55 8.60 7.98 1xrbA1 GLU 353 HA 0.09 0.04 0.16 -0.75 4.29 3.82 1xrbA1 GLU 353 HB2 0.18 0.05 0.08 -0.04 2.09 2.36 1xrbA1 GLU 353 HB3 0.12 -0.05 0.03 -0.04 1.99 2.05 1xrbA1 GLU 353 HG2 0.16 -0.04 -0.01 -0.04 2.34 2.41 1xrbA1 GLU 353 HG3 0.28 0.09 -0.08 -0.04 2.34 2.58 1xrbA1 THR 354 H 0.01 0.22 -0.38 -0.55 8.28 7.58 1xrbA1 THR 354 HA -0.19 0.19 0.64 -0.75 4.39 4.28 1xrbA1 THR 354 HB -0.01 0.66 0.22 -0.04 4.32 5.15 1xrbA1 THR 354 HG23 -0.07 -0.08 -0.11 -0.04 1.22 0.92 1xrbA1 ALA 355 H -0.03 0.62 -0.16 -0.55 8.40 8.28 1xrbA1 ALA 355 HA -0.04 0.02 0.07 -0.75 4.34 3.64 1xrbA1 ALA 355 HB3 0.02 -0.04 -0.02 -0.04 1.41 1.33 1xrbA1 ALA 356 H -0.12 0.49 -0.41 -0.55 8.40 7.80 1xrbA1 ALA 356 HA -0.28 0.04 0.68 -0.75 4.34 4.03 1xrbA1 ALA 356 HB3 -0.52 0.00 -0.06 -0.04 1.41 0.80 1xrbA1 TYR 357 H -0.44 0.10 0.08 -0.55 8.29 7.48 1xrbA1 TYR 357 HA -0.22 -0.03 0.33 -0.75 4.56 3.88 1xrbA1 TYR 357 HB2 -0.05 0.25 0.08 -0.04 3.06 3.29 1xrbA1 TYR 357 HB3 -0.09 -0.01 0.14 -0.04 2.98 2.98 1xrbA1 TYR 357 HD2 0.04 0.10 -0.06 -0.04 7.15 7.19 1xrbA1 TYR 357 HE2 0.04 0.01 -0.06 -0.04 6.85 6.81 1xrbA1 GLY 358 H -0.14 0.07 -0.72 -0.55 8.43 7.10 1xrbA1 GLY 358 HA2 0.03 -0.04 0.39 -0.51 4.01 3.89 1xrbA1 GLY 358 HA3 -0.26 0.21 0.63 -0.51 4.01 4.08 1xrbA1 HIS 359 H 0.07 0.57 0.38 -0.55 8.41 8.88 1xrbA1 HIS 359 HA 0.07 0.16 0.63 -0.75 4.63 4.73 1xrbA1 HIS 359 HB2 -0.70 0.10 0.20 -0.04 3.26 2.82 1xrbA1 HIS 359 HB3 -0.37 -0.07 0.08 -0.04 3.20 2.79 1xrbA1 HIS 359 HD2 -0.02 -0.03 0.10 -0.04 6.97 6.97 1xrbA1 HIS 359 HE1 0.20 -0.15 -0.12 -0.04 7.75 7.64 1xrbA1 PHE 360 H 0.08 0.17 0.08 -0.55 8.34 8.12 1xrbA1 PHE 360 HA 0.44 0.15 0.87 -0.75 4.62 5.33 1xrbA1 PHE 360 HB2 0.08 0.08 0.02 -0.04 3.15 3.30 1xrbA1 PHE 360 HB3 0.26 0.01 0.11 -0.04 3.06 3.40 1xrbA1 PHE 360 HD2 -0.21 0.08 -0.11 -0.04 7.28 7.00 1xrbA1 PHE 360 HE2 -0.35 -0.03 -0.01 -0.04 7.38 6.95 1xrbA1 PHE 360 HZ 0.13 -0.02 -0.13 -0.04 7.32 7.26 1xrbA1 GLY 361 H 0.34 0.18 0.09 -0.55 8.43 8.50 1xrbA1 GLY 361 HA2 0.16 0.11 0.32 -0.51 4.01 4.09 1xrbA1 GLY 361 HA3 0.18 0.11 0.41 -0.51 4.01 4.20 1xrbA1 ARG 362 H 0.15 0.13 -0.57 -0.55 8.46 7.61 1xrbA1 ARG 362 HA -0.06 0.16 0.97 -0.75 4.34 4.66 1xrbA1 ARG 362 HB2 -0.35 0.07 -0.02 -0.04 1.90 1.56 1xrbA1 ARG 362 HB3 -0.36 -0.08 -0.04 -0.04 1.80 1.27 1xrbA1 ARG 362 HG2 -0.01 -0.02 -0.09 -0.04 1.67 1.51 1xrbA1 ARG 362 HG3 0.05 0.16 -0.28 -0.04 1.67 1.56 1xrbA1 ARG 362 HD2 -0.02 -0.10 -0.06 -0.04 3.22 3.01 1xrbA1 ARG 362 HD3 0.03 -0.05 -0.05 -0.04 3.22 3.11 1xrbA1 GLU 363 H -0.06 0.24 0.02 -0.55 8.60 8.25 1xrbA1 GLU 363 HA -0.10 0.10 -0.01 -0.75 4.29 3.53 1xrbA1 GLU 363 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.07 1xrbA1 GLU 363 HB3 -0.04 0.00 0.08 -0.04 1.99 1.99 1xrbA1 GLU 363 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1xrbA1 GLU 363 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.28 1xrbA1 HIS 364 H -0.59 0.26 -0.65 -0.55 8.41 6.87 1xrbA1 HIS 364 HA -0.21 0.23 0.73 -0.75 4.63 4.62 1xrbA1 HIS 364 HB2 -0.20 -0.00 0.11 -0.04 3.26 3.13 1xrbA1 HIS 364 HB3 -0.20 -0.04 -0.10 -0.04 3.20 2.81 1xrbA1 HIS 364 HD2 -0.19 -0.01 0.03 -0.04 6.97 6.75 1xrbA1 HIS 364 HE1 -0.38 0.04 -0.08 -0.04 7.75 7.29 1xrbA1 PHE 365 H -0.50 0.31 -0.34 -0.55 8.34 7.26 1xrbA1 PHE 365 HA -0.77 0.24 0.94 -0.75 4.62 4.27 1xrbA1 PHE 365 HB2 -1.29 0.00 0.11 -0.04 3.15 1.92 1xrbA1 PHE 365 HB3 -3.07 -0.09 0.03 -0.04 3.06 -0.11 1xrbA1 PHE 365 HD2 -0.46 0.07 0.08 -0.04 7.28 6.93 1xrbA1 PHE 365 HE2 -0.14 0.07 -0.03 -0.04 7.38 7.24 1xrbA1 PHE 365 HZ -0.10 0.05 -0.23 -0.04 7.32 7.01 1xrbA1 PRO 366 HA -0.12 0.04 0.32 -0.51 4.44 4.17 1xrbA1 PRO 366 HB2 0.02 0.13 0.07 -0.04 2.28 2.46 1xrbA1 PRO 366 HB3 -0.05 0.04 0.12 -0.04 2.02 2.09 1xrbA1 PRO 366 HG2 0.04 -0.07 0.09 -0.04 2.03 2.05 1xrbA1 PRO 366 HG3 0.04 0.16 0.08 -0.04 2.03 2.27 1xrbA1 PRO 366 HD2 -0.46 0.09 0.28 -0.04 3.68 3.56 1xrbA1 PRO 366 HD3 -0.17 0.18 0.14 -0.04 3.65 3.75 1xrbA1 TRP 367 H -0.82 0.09 -0.38 -0.55 7.97 6.31 1xrbA1 TRP 367 HE1 0.19 0.36 0.07 -0.04 10.20 10.78 1xrbA1 TRP 367 HA -0.21 0.15 0.43 -0.75 4.62 4.24 1xrbA1 TRP 367 HB2 0.02 0.07 0.12 -0.04 3.23 3.40 1xrbA1 TRP 367 HB3 -0.06 -0.03 -0.04 -0.04 3.23 3.05 1xrbA1 TRP 367 HD1 0.10 -0.03 -0.16 -0.04 7.22 7.09 1xrbA1 TRP 367 HE3 -0.10 0.02 -0.03 -0.04 7.59 7.44 1xrbA1 TRP 367 HZ2 -1.07 0.13 0.09 -0.04 7.44 6.55 1xrbA1 TRP 367 HZ3 -0.15 0.03 0.01 -0.04 7.13 6.98 1xrbA1 TRP 367 HH2 -0.75 -0.01 0.01 -0.04 7.19 6.40 1xrbA1 GLU 368 H -0.26 0.55 -0.31 -0.55 8.60 8.04 1xrbA1 GLU 368 HA 0.15 0.12 0.55 -0.75 4.29 4.36 1xrbA1 GLU 368 HB2 -0.20 0.12 -0.01 -0.04 2.09 1.96 1xrbA1 GLU 368 HB3 -0.02 -0.07 -0.07 -0.04 1.99 1.79 1xrbA1 GLU 368 HG2 -0.04 -0.04 -0.09 -0.04 2.34 2.13 1xrbA1 GLU 368 HG3 0.00 0.14 -0.12 -0.04 2.34 2.32 1xrbA1 LYS 369 H 0.12 0.27 -0.27 -0.55 8.42 7.98 1xrbA1 LYS 369 HA 0.04 0.08 0.57 -0.75 4.32 4.26 1xrbA1 LYS 369 HB2 0.07 -0.11 0.06 -0.04 1.87 1.85 1xrbA1 LYS 369 HB3 0.00 0.07 0.04 -0.04 1.79 1.86 1xrbA1 LYS 369 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 1xrbA1 LYS 369 HG3 -0.00 0.13 0.10 -0.04 1.46 1.65 1xrbA1 LYS 369 HD2 0.33 0.03 0.09 -0.04 1.69 2.10 1xrbA1 LYS 369 HD3 0.16 -0.16 -0.01 -0.04 1.68 1.63 1xrbA1 LYS 369 HE2 0.04 -0.05 0.02 -0.04 2.99 2.95 1xrbA1 LYS 369 HE3 -0.03 0.13 0.12 -0.04 2.99 3.16 1xrbA1 THR 370 H 0.04 0.17 0.14 -0.55 8.28 8.08 1xrbA1 THR 370 HA -0.01 0.21 0.47 -0.75 4.39 4.31 1xrbA1 THR 370 HB -0.01 -0.06 0.16 -0.04 4.32 4.38 1xrbA1 THR 370 HG23 -0.01 0.05 -0.14 -0.04 1.22 1.08 1xrbA1 ASP 371 H 0.13 0.35 -0.50 -0.55 8.40 7.83 1xrbA1 ASP 371 HA 0.03 0.04 0.03 -0.75 4.63 3.98 1xrbA1 ASP 371 HB2 0.07 0.00 0.05 -0.04 2.71 2.79 1xrbA1 ASP 371 HB3 0.09 0.01 0.02 -0.04 2.70 2.78 1xrbA1 LYS 372 H 0.04 0.18 -0.15 -0.55 8.42 7.93 1xrbA1 LYS 372 HA -0.03 0.04 0.02 -0.75 4.32 3.59 1xrbA1 LYS 372 HB2 0.00 0.05 -0.05 -0.04 1.87 1.84 1xrbA1 LYS 372 HB3 -0.19 -0.03 0.08 -0.04 1.79 1.62 1xrbA1 LYS 372 HG2 0.16 -0.02 0.00 -0.04 1.46 1.56 1xrbA1 LYS 372 HG3 -0.01 0.11 -0.03 -0.04 1.46 1.49 1xrbA1 LYS 372 HD2 0.05 0.04 -0.01 -0.04 1.69 1.73 1xrbA1 LYS 372 HD3 0.08 -0.09 -0.11 -0.04 1.68 1.51 1xrbA1 LYS 372 HE2 0.21 0.11 0.01 -0.04 2.99 3.28 1xrbA1 LYS 372 HE3 0.13 -0.02 -0.02 -0.04 2.99 3.04 1xrbA1 ALA 373 H -0.04 0.50 -0.79 -0.55 8.40 7.52 1xrbA1 ALA 373 HA -0.07 0.07 0.20 -0.75 4.34 3.79 1xrbA1 ALA 373 HB3 -0.03 0.03 0.08 -0.04 1.41 1.44 1xrbA1 GLN 374 H -0.05 0.19 0.03 -0.55 8.47 8.09 1xrbA1 GLN 374 HE21 -0.02 0.03 0.02 -0.04 6.97 6.96 1xrbA1 GLN 374 HE22 -0.03 0.03 0.02 -0.04 7.69 7.68 1xrbA1 GLN 374 HA -0.06 0.14 0.33 -0.75 4.36 4.01 1xrbA1 GLN 374 HB2 -0.03 0.06 0.11 -0.04 2.15 2.25 1xrbA1 GLN 374 HB3 -0.04 -0.01 0.12 -0.04 2.02 2.06 1xrbA1 GLN 374 HG2 -0.02 0.02 -0.00 -0.04 2.40 2.35 1xrbA1 GLN 374 HG3 -0.03 -0.03 -0.15 -0.04 2.39 2.13 1xrbA1 LEU 375 H -0.10 0.13 -0.17 -0.55 8.37 7.68 1xrbA1 LEU 375 HA -0.09 -0.03 0.26 -0.75 4.35 3.74 1xrbA1 LEU 375 HB2 -0.27 0.16 -0.00 -0.04 1.64 1.49 1xrbA1 LEU 375 HB3 -0.08 0.00 0.01 -0.04 1.64 1.53 1xrbA1 LEU 375 HG -0.05 -0.07 0.04 -0.04 1.64 1.52 1xrbA1 LEU 375 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1xrbA1 LEU 375 HD23 0.02 -0.01 0.00 -0.04 0.89 0.87 1xrbA1 LEU 376 H -0.34 0.51 -0.47 -0.55 8.37 7.53 1xrbA1 LEU 376 HA -0.82 -0.02 0.51 -0.75 4.35 3.27 1xrbA1 LEU 376 HB2 -0.39 0.10 0.02 -0.04 1.64 1.32 1xrbA1 LEU 376 HB3 -0.18 0.19 0.04 -0.04 1.64 1.64 1xrbA1 LEU 376 HG -0.09 -0.01 -0.17 -0.04 1.64 1.34 1xrbA1 LEU 376 HD13 -0.17 -0.03 -0.09 -0.04 0.93 0.60 1xrbA1 LEU 376 HD23 0.08 -0.01 -0.26 -0.04 0.89 0.66 1xrbA1 ARG 377 H -0.14 0.41 0.02 -0.55 8.46 8.21 1xrbA1 ARG 377 HA -0.05 0.10 0.33 -0.75 4.34 3.96 1xrbA1 ARG 377 HB2 -0.05 0.11 0.13 -0.04 1.90 2.05 1xrbA1 ARG 377 HB3 -0.06 -0.02 0.22 -0.04 1.80 1.89 1xrbA1 ARG 377 HG2 -0.03 -0.20 -0.24 -0.04 1.67 1.16 1xrbA1 ARG 377 HG3 -0.03 0.21 -0.04 -0.04 1.67 1.77 1xrbA1 ARG 377 HD2 -0.03 -0.05 0.03 -0.04 3.22 3.13 1xrbA1 ARG 377 HD3 -0.02 -0.36 0.04 -0.04 3.22 2.85 1xrbA1 ASP 378 H -0.08 0.64 -0.22 -0.55 8.40 8.20 1xrbA1 ASP 378 HA -0.01 -0.10 0.30 -0.75 4.63 4.06 1xrbA1 ASP 378 HB2 -0.02 0.13 0.10 -0.04 2.71 2.88 1xrbA1 ASP 378 HB3 0.01 -0.03 0.00 -0.04 2.70 2.65 1xrbA1 ALA 379 H 0.02 0.42 -0.04 -0.55 8.40 8.25 1xrbA1 ALA 379 HA 0.07 -0.03 0.28 -0.75 4.34 3.90 1xrbA1 ALA 379 HB3 0.25 0.01 0.09 -0.04 1.41 1.72 1xrbA1 ALA 380 H -0.00 0.32 -0.91 -0.55 8.40 7.26 1xrbA1 ALA 380 HA 0.02 -0.04 0.64 -0.75 4.34 4.21 1xrbA1 ALA 380 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 1xrbA1 GLY 381 H 0.02 0.18 -0.53 -0.55 8.43 7.55 1xrbA1 GLY 381 HA2 0.01 -0.15 0.44 -0.51 4.01 3.80 1xrbA1 GLY 381 HA3 0.00 0.00 0.65 -0.51 4.01 4.15 1xrbA1 LEU 382 H 0.00 0.16 0.17 -0.55 8.37 8.16 1xrbA1 LEU 382 HA -0.01 -0.05 0.36 -0.75 4.35 3.90 1xrbA1 LEU 382 HB2 -0.00 -0.03 0.11 -0.04 1.64 1.67 1xrbA1 LEU 382 HB3 -0.00 -0.02 0.10 -0.04 1.64 1.68 1xrbA1 LEU 382 HG -0.00 0.02 -0.22 -0.04 1.64 1.40 1xrbA1 LEU 382 HD13 -0.01 -0.07 -0.02 -0.04 0.93 0.79 1xrbA1 LEU 382 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1xrbA1 LYS 383 H -0.01 0.01 0.01 -0.55 8.42 7.87 1xrbA1 LYS 383 HA -0.00 0.07 0.31 -0.75 4.32 3.94 1xrbA1 LYS 383 HB2 -0.01 -0.06 0.07 -0.04 1.87 1.83 1xrbA1 LYS 383 HB3 -0.00 0.09 -0.01 -0.04 1.79 1.83 1xrbA1 LYS 383 HG2 -0.01 0.41 -0.11 -0.04 1.46 1.71 1xrbA1 LYS 383 HG3 -0.01 -0.07 0.03 -0.04 1.46 1.36 1xrbA1 LYS 383 HD2 -0.01 -0.09 0.06 -0.04 1.69 1.62 1xrbA1 LYS 383 HD3 -0.00 -0.06 0.05 -0.04 1.68 1.62 1xrbA1 LYS 383 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1xrbA1 LYS 383 HE3 -0.01 0.02 0.11 -0.04 2.99 3.07