============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 4 0.840 3.196 31.134 13.539 -99.200 -91.000 PHE 10 1.000 12.789 48.440 6.624 -99.200 -91.000 TRP 13 1.040 23.829 43.606 11.071 -99.200 -91.000 TRP6 13 1.020 24.691 41.921 9.653 -99.200 -91.000 TYR 32 0.840 8.563 46.999 3.865 -99.200 -91.000 HIS 34 0.900 8.447 40.471 10.406 -99.200 -91.000 TYR 39 0.840 22.054 45.528 24.053 -99.200 -91.000 TYR 41 0.840 20.577 44.011 14.113 -99.200 -91.000 PHE 51 1.000 9.110 50.639 15.971 -99.200 -91.000 PHE 55 1.000 3.865 52.000 16.344 -99.200 -91.000 TRP 68 1.040 6.096 40.015 14.951 -99.200 -91.000 TRP6 68 1.020 4.605 38.354 15.725 -99.200 -91.000 TRP 74 1.040 25.589 40.980 21.841 -99.200 -91.000 TRP6 74 1.020 25.699 40.012 19.696 -99.200 -91.000 TYR 76 0.840 26.863 42.699 26.010 -99.200 -91.000 HIS 78 0.900 23.072 33.441 25.105 -99.200 -91.000 TYR 98 0.840 2.682 44.861 22.508 -99.200 -91.000 PHE 102 1.000 14.464 39.945 24.150 -99.200 -91.000 HIS 105 0.900 21.274 38.702 16.975 -99.200 -91.000 TRP 106 1.040 24.531 35.307 16.648 -99.200 -91.000 TRP6 106 1.020 25.137 34.099 14.709 -99.200 -91.000 PHE 110 1.000 29.911 36.485 21.523 -99.200 -91.000 PHE 119 1.000 30.076 42.627 17.800 -99.200 -91.000 TRP 138 1.040 13.153 28.383 25.944 -99.200 -91.000 TRP6 138 1.020 13.078 29.779 24.049 -99.200 -91.000 HIS 152 0.900 3.597 34.904 20.201 -99.200 -91.000 TYR 158 0.840 18.880 28.272 19.656 -99.200 -91.000 TYR 169 0.840 15.872 22.718 27.082 -99.200 -91.000 HIS 182 0.900 21.766 33.672 1.082 -99.200 -91.000 TRP 184 1.040 23.731 33.370 -4.477 -99.200 -91.000 TRP6 184 1.020 22.240 35.174 -4.146 -99.200 -91.000 HIS 185 0.900 22.916 28.649 4.141 -99.200 -91.000 PHE 193 1.000 14.056 19.327 13.381 -99.200 -91.000 TYR 204 0.840 20.502 35.417 9.456 -99.200 -91.000 TYR 211 0.840 26.375 38.784 5.120 -99.200 -91.000 HIS 236 0.900 17.988 44.290 -5.310 -99.200 -91.000 TRP 242 1.040 13.508 30.944 -4.698 -99.200 -91.000 TRP6 242 1.020 14.911 31.101 -2.803 -99.200 -91.000 HIS 243 0.900 13.707 34.181 0.752 -99.200 -91.000 TRP 247 1.040 10.818 27.565 1.992 -99.200 -91.000 TRP6 247 1.020 10.859 25.284 2.584 -99.200 -91.000 TYR 252 0.840 10.472 31.194 4.423 -99.200 -91.000 PHE 268 1.000 4.400 46.921 1.238 -99.200 -91.000 HIS 287 0.900 20.871 24.970 -3.953 -99.200 -91.000 PHE 294 1.000 27.145 35.751 1.185 -99.200 -91.000 PHE 300 1.000 30.382 36.438 12.021 -99.200 -91.000 TRP 301 1.040 31.653 36.789 16.449 -99.200 -91.000 TRP6 301 1.020 29.339 36.311 16.543 -99.200 -91.000 PHE 306 1.000 25.248 28.491 11.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3krbA1 SER 0 HA 0.04 -0.07 0.14 -0.75 4.49 3.85 3krbA1 SER 0 HB2 0.03 -0.05 0.02 -0.04 3.95 3.91 3krbA1 SER 0 HB3 0.02 -0.03 0.03 -0.04 3.93 3.90 3krbA1 MET 1 H 0.13 0.18 0.07 -0.55 8.47 8.31 3krbA1 MET 1 HA 0.14 0.06 0.80 -0.75 4.52 4.77 3krbA1 MET 1 HB2 0.43 -0.01 0.05 -0.04 2.15 2.58 3krbA1 MET 1 HB3 0.41 0.11 -0.07 -0.04 2.03 2.43 3krbA1 MET 1 HG2 0.16 -0.02 0.04 -0.04 2.63 2.77 3krbA1 MET 1 HG3 0.17 -0.01 -0.04 -0.04 2.56 2.63 3krbA1 MET 1 HE3 0.20 -0.02 -0.34 -0.04 2.10 1.90 3krbA1 GLN 2 H 0.10 0.08 0.09 -0.55 8.47 8.20 3krbA1 GLN 2 HA 0.05 0.18 0.73 -0.75 4.36 4.57 3krbA1 GLN 2 HB2 0.12 -0.05 0.03 -0.04 2.15 2.21 3krbA1 GLN 2 HB3 -0.09 0.00 -0.05 -0.04 2.02 1.84 3krbA1 GLN 2 HG2 0.06 -0.03 -0.03 -0.04 2.40 2.35 3krbA1 GLN 2 HG3 0.05 0.06 -0.12 -0.04 2.39 2.35 3krbA1 GLN 2 HE21 0.06 0.10 -0.02 -0.04 6.97 7.07 3krbA1 GLN 2 HE22 0.07 -0.01 -0.43 -0.04 7.69 7.28 3krbA1 TYR 3 H 0.01 0.07 0.05 -0.55 8.29 7.87 3krbA1 TYR 3 HA -0.42 0.16 0.62 -0.75 4.56 4.17 3krbA1 TYR 3 HB2 -0.18 -0.04 -0.10 -0.04 3.06 2.71 3krbA1 TYR 3 HB3 -0.29 0.14 -0.02 -0.04 2.98 2.77 3krbA1 TYR 3 HD2 -0.12 -0.06 -0.12 -0.04 7.15 6.81 3krbA1 TYR 3 HE2 -0.05 0.05 -0.00 -0.04 6.85 6.81 3krbA1 PRO 4 HA -2.05 0.07 0.36 -0.51 4.44 2.32 3krbA1 PRO 4 HB2 -0.60 0.07 -0.19 -0.04 2.28 1.52 3krbA1 PRO 4 HB3 -1.80 -0.03 -0.10 -0.04 2.02 0.05 3krbA1 PRO 4 HG2 -0.38 -0.03 -0.16 -0.04 2.03 1.42 3krbA1 PRO 4 HG3 -0.95 -0.02 -0.15 -0.04 2.03 0.87 3krbA1 PRO 4 HD2 -0.26 0.14 0.02 -0.04 3.68 3.53 3krbA1 PRO 4 HD3 -0.68 0.13 -0.01 -0.04 3.65 3.05 3krbA1 PRO 5 HA -0.02 0.03 0.51 -0.51 4.44 4.46 3krbA1 PRO 5 HB2 0.21 -0.02 -0.10 -0.04 2.28 2.33 3krbA1 PRO 5 HB3 0.12 0.02 0.09 -0.04 2.02 2.21 3krbA1 PRO 5 HG2 0.21 0.23 0.02 -0.04 2.03 2.45 3krbA1 PRO 5 HG3 0.11 0.06 0.10 -0.04 2.03 2.26 3krbA1 PRO 5 HD2 -0.23 -0.01 0.19 -0.04 3.68 3.59 3krbA1 PRO 5 HD3 -0.13 0.19 0.19 -0.04 3.65 3.85 3krbA1 ARG 6 H 0.04 0.09 0.17 -0.55 8.46 8.21 3krbA1 ARG 6 HA 0.06 0.16 0.36 -0.75 4.34 4.17 3krbA1 ARG 6 HB2 0.04 -0.08 0.15 -0.04 1.90 1.97 3krbA1 ARG 6 HB3 0.07 0.00 0.10 -0.04 1.80 1.93 3krbA1 ARG 6 HG2 0.02 0.16 0.14 -0.04 1.67 1.95 3krbA1 ARG 6 HG3 0.02 -0.08 0.13 -0.04 1.67 1.70 3krbA1 ARG 6 HD2 0.01 -0.11 -0.05 -0.04 3.22 3.03 3krbA1 ARG 6 HD3 0.02 -0.06 0.03 -0.04 3.22 3.17 3krbA1 LEU 7 H 0.11 0.08 -0.16 -0.55 8.37 7.85 3krbA1 LEU 7 HA 0.12 0.12 1.02 -0.75 4.35 4.85 3krbA1 LEU 7 HB2 0.01 -0.03 0.05 -0.04 1.64 1.63 3krbA1 LEU 7 HB3 0.06 -0.02 0.19 -0.04 1.64 1.83 3krbA1 LEU 7 HG 0.14 0.03 -0.14 -0.04 1.64 1.63 3krbA1 LEU 7 HD13 0.18 0.00 0.02 -0.04 0.93 1.09 3krbA1 LEU 7 HD23 -0.31 -0.02 0.02 -0.04 0.89 0.54 3krbA1 GLY 8 H 0.08 0.72 0.35 -0.55 8.43 9.04 3krbA1 GLY 8 HA2 0.17 0.16 0.92 -0.51 4.01 4.74 3krbA1 GLY 8 HA3 -0.56 -0.09 0.30 -0.51 4.01 3.15 3krbA1 PHE 9 H -0.01 0.23 0.16 -0.55 8.34 8.17 3krbA1 PHE 9 HA -0.08 0.34 0.89 -0.75 4.62 5.01 3krbA1 PHE 9 HB2 -0.48 0.04 -0.17 -0.04 3.15 2.50 3krbA1 PHE 9 HB3 -0.09 -0.02 0.17 -0.04 3.06 3.08 3krbA1 PHE 9 HD2 -0.34 -0.00 -0.03 -0.04 7.28 6.87 3krbA1 PHE 9 HE2 -0.13 -0.13 -0.06 -0.04 7.38 7.01 3krbA1 PHE 9 HZ -0.12 0.05 0.04 -0.04 7.32 7.25 3krbA1 GLY 10 H -0.49 0.49 -0.19 -0.55 8.43 7.70 3krbA1 GLY 10 HA2 -0.10 0.09 0.66 -0.51 4.01 4.16 3krbA1 GLY 10 HA3 -0.17 0.01 0.23 -0.51 4.01 3.57 3krbA1 THR 11 H -0.00 0.07 0.21 -0.55 8.28 8.01 3krbA1 THR 11 HA -0.17 0.23 0.87 -0.75 4.39 4.56 3krbA1 THR 11 HB 0.06 -0.07 0.14 -0.04 4.32 4.41 3krbA1 THR 11 HG23 0.04 0.04 -0.23 -0.04 1.22 1.03 3krbA1 TRP 12 H -0.10 0.03 0.07 -0.55 7.97 7.43 3krbA1 TRP 12 HA -1.09 0.03 0.49 -0.75 4.62 3.29 3krbA1 TRP 12 HB2 -1.00 -0.02 0.07 -0.04 3.23 2.24 3krbA1 TRP 12 HB3 -0.41 -0.01 0.07 -0.04 3.23 2.84 3krbA1 TRP 12 HD1 -0.52 -0.05 0.06 -0.04 7.22 6.67 3krbA1 TRP 12 HE1 -0.05 0.04 -0.04 -0.04 10.20 10.11 3krbA1 TRP 12 HE3 -0.19 -0.06 -0.03 -0.04 7.59 7.26 3krbA1 TRP 12 HZ2 -0.14 0.02 -0.04 -0.04 7.44 7.24 3krbA1 TRP 12 HZ3 -0.21 -0.05 -0.04 -0.04 7.13 6.79 3krbA1 TRP 12 HH2 0.01 0.01 -0.04 -0.04 7.19 7.13 3krbA1 GLN 13 H -0.19 0.17 0.19 -0.55 8.47 8.09 3krbA1 GLN 13 HA -0.35 0.05 0.28 -0.75 4.36 3.58 3krbA1 GLN 13 HB2 -0.61 0.17 0.04 -0.04 2.15 1.70 3krbA1 GLN 13 HB3 -0.53 -0.00 0.12 -0.04 2.02 1.56 3krbA1 GLN 13 HG2 -1.47 0.01 -0.06 -0.04 2.40 0.85 3krbA1 GLN 13 HG3 -2.54 -0.11 -0.42 -0.04 2.39 -0.71 3krbA1 GLN 13 HE21 -1.03 0.29 0.09 -0.04 6.97 6.27 3krbA1 GLN 13 HE22 -1.37 -0.08 -0.05 -0.04 7.69 6.14 3krbA1 ALA 14 H -0.15 0.30 -0.53 -0.55 8.40 7.47 3krbA1 ALA 14 HA -0.11 0.09 0.61 -0.75 4.34 4.18 3krbA1 ALA 14 HB3 -0.07 0.01 -0.03 -0.04 1.41 1.28 3krbA1 PRO 15 HA -0.04 0.21 0.51 -0.51 4.44 4.62 3krbA1 PRO 15 HB2 -0.04 -0.18 -0.00 -0.04 2.28 2.01 3krbA1 PRO 15 HB3 -0.04 0.09 0.13 -0.04 2.02 2.15 3krbA1 PRO 15 HG2 -0.06 0.03 0.08 -0.04 2.03 2.04 3krbA1 PRO 15 HG3 -0.08 0.12 0.07 -0.04 2.03 2.10 3krbA1 PRO 15 HD2 -0.07 -0.01 0.21 -0.04 3.68 3.77 3krbA1 PRO 15 HD3 -0.11 0.43 0.36 -0.04 3.65 4.29 3krbA1 PRO 16 HA -0.02 0.02 0.46 -0.51 4.44 4.39 3krbA1 PRO 16 HB2 -0.02 0.03 0.14 -0.04 2.28 2.39 3krbA1 PRO 16 HB3 -0.02 -0.02 0.17 -0.04 2.02 2.11 3krbA1 PRO 16 HG2 -0.02 0.07 0.18 -0.04 2.03 2.22 3krbA1 PRO 16 HG3 -0.02 0.16 0.29 -0.04 2.03 2.42 3krbA1 PRO 16 HD2 -0.02 0.08 0.26 -0.04 3.68 3.95 3krbA1 PRO 16 HD3 -0.02 0.27 0.27 -0.04 3.65 4.12 3krbA1 GLU 17 H -0.03 0.13 -0.22 -0.55 8.60 7.94 3krbA1 GLU 17 HA -0.03 0.10 0.32 -0.75 4.29 3.93 3krbA1 GLU 17 HB2 -0.03 -0.00 0.03 -0.04 2.09 2.05 3krbA1 GLU 17 HB3 -0.03 0.05 0.08 -0.04 1.99 2.05 3krbA1 GLU 17 HG2 -0.02 0.04 0.03 -0.04 2.34 2.35 3krbA1 GLU 17 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.25 3krbA1 ALA 18 H -0.03 0.42 -0.33 -0.55 8.40 7.91 3krbA1 ALA 18 HA -0.03 0.20 1.00 -0.75 4.34 4.76 3krbA1 ALA 18 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 3krbA1 VAL 19 H -0.03 0.43 -0.02 -0.55 8.24 8.08 3krbA1 VAL 19 HA 0.00 0.07 0.27 -0.75 4.13 3.71 3krbA1 VAL 19 HB -0.02 0.11 -0.11 -0.04 2.12 2.06 3krbA1 VAL 19 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 3krbA1 VAL 19 HG23 0.01 -0.00 0.01 -0.04 0.95 0.93 3krbA1 GLN 20 H -0.04 0.27 -0.19 -0.55 8.47 7.97 3krbA1 GLN 20 HA -0.10 0.11 0.35 -0.75 4.36 3.97 3krbA1 GLN 20 HB2 -0.06 0.00 0.08 -0.04 2.15 2.13 3krbA1 GLN 20 HB3 -0.05 -0.02 0.05 -0.04 2.02 1.96 3krbA1 GLN 20 HG2 -0.07 -0.01 -0.19 -0.04 2.40 2.08 3krbA1 GLN 20 HG3 -0.09 0.06 0.05 -0.04 2.39 2.36 3krbA1 GLN 20 HE21 -0.04 0.01 -0.08 -0.04 6.97 6.82 3krbA1 GLN 20 HE22 -0.06 0.02 -0.16 -0.04 7.69 7.45 3krbA1 THR 21 H -0.04 0.15 -0.19 -0.55 8.28 7.66 3krbA1 THR 21 HA -0.05 0.06 0.44 -0.75 4.39 4.08 3krbA1 THR 21 HB -0.03 0.13 0.11 -0.04 4.32 4.49 3krbA1 THR 21 HG23 -0.03 -0.01 -0.05 -0.04 1.22 1.09 3krbA1 ALA 22 H -0.01 0.35 -0.31 -0.55 8.40 7.87 3krbA1 ALA 22 HA -0.01 -0.03 0.25 -0.75 4.34 3.80 3krbA1 ALA 22 HB3 0.14 0.04 0.11 -0.04 1.41 1.67 3krbA1 VAL 23 H -0.02 0.61 -0.06 -0.55 8.24 8.22 3krbA1 VAL 23 HA -0.15 0.03 0.40 -0.75 4.13 3.66 3krbA1 VAL 23 HB -0.15 0.06 0.17 -0.04 2.12 2.16 3krbA1 VAL 23 HG13 -0.19 0.00 -0.14 -0.04 0.97 0.61 3krbA1 VAL 23 HG23 0.08 -0.00 -0.00 -0.04 0.95 0.98 3krbA1 GLU 24 H -0.10 0.57 -0.06 -0.55 8.60 8.46 3krbA1 GLU 24 HA -0.08 0.05 0.44 -0.75 4.29 3.94 3krbA1 GLU 24 HB2 -0.07 0.05 0.16 -0.04 2.09 2.19 3krbA1 GLU 24 HB3 -0.06 -0.02 -0.00 -0.04 1.99 1.86 3krbA1 GLU 24 HG2 -0.08 0.04 0.07 -0.04 2.34 2.33 3krbA1 GLU 24 HG3 -0.10 0.05 0.10 -0.04 2.34 2.35 3krbA1 THR 25 H -0.10 0.58 -0.21 -0.55 8.28 8.00 3krbA1 THR 25 HA -0.08 0.01 0.34 -0.75 4.39 3.91 3krbA1 THR 25 HB -0.12 0.12 0.13 -0.04 4.32 4.40 3krbA1 THR 25 HG23 -0.05 -0.04 -0.08 -0.04 1.22 1.01 3krbA1 ALA 26 H -0.37 0.58 -0.08 -0.55 8.40 7.98 3krbA1 ALA 26 HA -0.31 -0.03 0.35 -0.75 4.34 3.60 3krbA1 ALA 26 HB3 -1.29 0.01 0.08 -0.04 1.41 0.16 3krbA1 LEU 27 H -0.14 0.64 -0.13 -0.55 8.37 8.20 3krbA1 LEU 27 HA 0.03 0.21 0.42 -0.75 4.35 4.26 3krbA1 LEU 27 HB2 -0.02 0.04 0.11 -0.04 1.64 1.73 3krbA1 LEU 27 HB3 0.06 -0.01 -0.04 -0.04 1.64 1.60 3krbA1 LEU 27 HG 0.06 0.01 -0.02 -0.04 1.64 1.65 3krbA1 LEU 27 HD13 0.10 -0.04 -0.16 -0.04 0.93 0.79 3krbA1 LEU 27 HD23 0.23 0.04 -0.11 -0.04 0.89 1.00 3krbA1 MET 28 H -0.07 0.53 -0.12 -0.55 8.47 8.26 3krbA1 MET 28 HA -0.03 0.09 0.33 -0.75 4.52 4.16 3krbA1 MET 28 HB2 -0.05 -0.01 0.11 -0.04 2.15 2.16 3krbA1 MET 28 HB3 -0.03 -0.06 0.06 -0.04 2.03 1.95 3krbA1 MET 28 HG2 -0.04 0.19 0.08 -0.04 2.63 2.82 3krbA1 MET 28 HG3 -0.03 -0.12 -0.01 -0.04 2.56 2.36 3krbA1 MET 28 HE3 -0.00 0.00 0.05 -0.04 2.10 2.11 3krbA1 THR 29 H -0.11 0.49 -0.22 -0.55 8.28 7.89 3krbA1 THR 29 HA -0.14 -0.03 0.48 -0.75 4.39 3.95 3krbA1 THR 29 HB -0.14 0.10 0.14 -0.04 4.32 4.38 3krbA1 THR 29 HG23 -0.35 -0.03 -0.04 -0.04 1.22 0.77 3krbA1 GLY 30 H -0.22 0.37 -0.23 -0.55 8.43 7.81 3krbA1 GLY 30 HA2 -0.12 0.08 0.23 -0.51 4.01 3.69 3krbA1 GLY 30 HA3 -0.45 0.09 0.83 -0.51 4.01 3.97 3krbA1 TYR 31 H -0.12 0.31 0.12 -0.55 8.29 8.05 3krbA1 TYR 31 HA 0.22 0.07 0.53 -0.75 4.56 4.63 3krbA1 TYR 31 HB2 -0.08 -0.05 -0.11 -0.04 3.06 2.78 3krbA1 TYR 31 HB3 0.14 -0.04 -0.03 -0.04 2.98 3.01 3krbA1 TYR 31 HD2 -0.04 0.14 -0.08 -0.04 7.15 7.12 3krbA1 TYR 31 HE2 0.13 0.07 -0.07 -0.04 6.85 6.93 3krbA1 ARG 32 H 0.31 0.20 0.23 -0.55 8.46 8.65 3krbA1 ARG 32 HA 0.23 0.17 0.77 -0.75 4.34 4.76 3krbA1 ARG 32 HB2 0.20 -0.07 0.17 -0.04 1.90 2.17 3krbA1 ARG 32 HB3 0.19 0.15 0.35 -0.04 1.80 2.45 3krbA1 ARG 32 HG2 0.15 0.22 -0.29 -0.04 1.67 1.71 3krbA1 ARG 32 HG3 0.13 -0.06 0.04 -0.04 1.67 1.74 3krbA1 ARG 32 HD2 0.13 0.09 -0.09 -0.04 3.22 3.32 3krbA1 ARG 32 HD3 0.15 0.08 -0.08 -0.04 3.22 3.33 3krbA1 HIS 33 H 0.38 0.21 -0.06 -0.55 8.41 8.40 3krbA1 HIS 33 HA 0.35 0.28 0.87 -0.75 4.63 5.38 3krbA1 HIS 33 HB2 0.14 0.08 -0.09 -0.04 3.26 3.35 3krbA1 HIS 33 HB3 0.21 0.07 0.02 -0.04 3.20 3.45 3krbA1 HIS 33 HD2 0.31 0.07 -0.33 -0.04 6.97 6.97 3krbA1 HIS 33 HE1 -0.06 -0.03 -0.26 -0.04 7.75 7.34 3krbA1 ILE 34 H 0.50 0.71 0.30 -0.55 8.25 9.21 3krbA1 ILE 34 HA 0.31 0.24 1.03 -0.75 4.18 5.01 3krbA1 ILE 34 HB 0.48 -0.05 0.07 -0.04 1.89 2.35 3krbA1 ILE 34 HG12 0.36 -0.00 -0.31 -0.04 1.49 1.50 3krbA1 ILE 34 HG13 0.54 0.00 -0.14 -0.04 1.21 1.57 3krbA1 ILE 34 HG23 0.35 -0.01 -0.17 -0.04 0.93 1.06 3krbA1 ILE 34 HD13 0.24 0.06 -0.21 -0.04 0.88 0.92 3krbA1 ASP 35 H 0.16 0.85 0.29 -0.55 8.40 9.14 3krbA1 ASP 35 HA 0.26 0.11 0.73 -0.75 4.63 4.98 3krbA1 ASP 35 HB2 0.11 0.03 -0.12 -0.04 2.71 2.70 3krbA1 ASP 35 HB3 0.08 -0.09 0.08 -0.04 2.70 2.73 3krbA1 CYS 36 H 0.18 0.61 0.29 -0.55 8.50 9.03 3krbA1 CYS 36 HA 0.23 0.08 0.86 -0.75 4.58 5.00 3krbA1 CYS 36 HB2 0.16 0.12 0.07 -0.04 2.97 3.27 3krbA1 CYS 36 HB3 0.13 -0.17 0.04 -0.04 2.97 2.93 3krbA1 ALA 37 H -0.04 0.23 0.14 -0.55 8.40 8.19 3krbA1 ALA 37 HA -0.09 0.02 0.49 -0.75 4.34 4.00 3krbA1 ALA 37 HB3 -1.01 0.04 -0.04 -0.04 1.41 0.35 3krbA1 TYR 38 H 0.18 0.34 0.24 -0.55 8.29 8.49 3krbA1 TYR 38 HA 0.01 0.05 0.49 -0.75 4.56 4.35 3krbA1 TYR 38 HB2 0.12 0.08 0.22 -0.04 3.06 3.44 3krbA1 TYR 38 HB3 0.11 0.01 0.27 -0.04 2.98 3.33 3krbA1 TYR 38 HD2 -0.01 -0.02 -0.04 -0.04 7.15 7.04 3krbA1 TYR 38 HE2 0.02 0.04 -0.02 -0.04 6.85 6.86 3krbA1 VAL 39 H 0.01 0.10 -0.14 -0.55 8.24 7.66 3krbA1 VAL 39 HA -0.45 0.14 0.36 -0.75 4.13 3.42 3krbA1 VAL 39 HB -0.87 -0.07 0.10 -0.04 2.12 1.25 3krbA1 VAL 39 HG13 -0.19 0.00 -0.15 -0.04 0.97 0.59 3krbA1 VAL 39 HG23 -1.70 0.03 0.07 -0.04 0.95 -0.70 3krbA1 TYR 40 H -0.11 0.30 -0.51 -0.55 8.29 7.42 3krbA1 TYR 40 HA 0.15 0.11 0.45 -0.75 4.56 4.51 3krbA1 TYR 40 HB2 0.07 0.03 0.05 -0.04 3.06 3.17 3krbA1 TYR 40 HB3 0.14 0.07 0.11 -0.04 2.98 3.25 3krbA1 TYR 40 HD2 0.11 0.05 -0.22 -0.04 7.15 7.06 3krbA1 TYR 40 HE2 -0.14 0.07 -0.20 -0.04 6.85 6.54 3krbA1 GLN 41 H -0.05 0.38 -0.23 -0.55 8.47 8.03 3krbA1 GLN 41 HA -0.12 0.04 0.34 -0.75 4.36 3.88 3krbA1 GLN 41 HB2 0.01 0.14 -0.04 -0.04 2.15 2.22 3krbA1 GLN 41 HB3 -0.04 -0.04 0.20 -0.04 2.02 2.10 3krbA1 GLN 41 HG2 -0.15 -0.01 0.01 -0.04 2.40 2.21 3krbA1 GLN 41 HG3 -0.02 0.21 -0.22 -0.04 2.39 2.31 3krbA1 GLN 41 HE21 0.08 -0.03 0.01 -0.04 6.97 6.99 3krbA1 GLN 41 HE22 0.09 0.06 -0.00 -0.04 7.69 7.80 3krbA1 ASN 42 H 0.04 0.02 -0.19 -0.55 8.53 7.86 3krbA1 ASN 42 HA -0.01 0.13 0.77 -0.75 4.76 4.90 3krbA1 ASN 42 HB2 0.01 -0.10 0.09 -0.04 2.88 2.84 3krbA1 ASN 42 HB3 0.02 0.21 -0.13 -0.04 2.79 2.85 3krbA1 ASN 42 HD21 0.11 0.17 0.08 -0.04 7.03 7.34 3krbA1 ASN 42 HD22 0.02 0.44 0.09 -0.04 7.74 8.25 3krbA1 GLU 43 H -0.00 0.15 0.07 -0.55 8.60 8.27 3krbA1 GLU 43 HA 0.02 0.13 0.25 -0.75 4.29 3.94 3krbA1 GLU 43 HB2 0.03 0.01 0.07 -0.04 2.09 2.15 3krbA1 GLU 43 HB3 0.06 0.15 -0.06 -0.04 1.99 2.10 3krbA1 GLU 43 HG2 0.08 0.02 -0.08 -0.04 2.34 2.32 3krbA1 GLU 43 HG3 0.04 0.01 -0.07 -0.04 2.34 2.27 3krbA1 GLU 44 H -0.01 0.05 -0.20 -0.55 8.60 7.90 3krbA1 GLU 44 HA -0.00 0.00 0.41 -0.75 4.29 3.95 3krbA1 GLU 44 HB2 -0.01 0.00 0.04 -0.04 2.09 2.08 3krbA1 GLU 44 HB3 -0.01 0.00 0.02 -0.04 1.99 1.96 3krbA1 GLU 44 HG2 0.01 0.11 0.06 -0.04 2.34 2.47 3krbA1 GLU 44 HG3 -0.00 -0.13 0.03 -0.04 2.34 2.20 3krbA1 ALA 45 H -0.03 0.10 -0.30 -0.55 8.40 7.62 3krbA1 ALA 45 HA -0.05 0.10 0.42 -0.75 4.34 4.06 3krbA1 ALA 45 HB3 -0.04 0.03 0.14 -0.04 1.41 1.50 3krbA1 ILE 46 H -0.07 0.38 -0.12 -0.55 8.25 7.90 3krbA1 ILE 46 HA -0.26 0.03 0.46 -0.75 4.18 3.66 3krbA1 ILE 46 HB -0.11 0.04 0.09 -0.04 1.89 1.88 3krbA1 ILE 46 HG12 -0.08 0.04 -0.05 -0.04 1.49 1.36 3krbA1 ILE 46 HG13 -0.05 0.05 -0.00 -0.04 1.21 1.16 3krbA1 ILE 46 HG23 -0.60 0.02 -0.13 -0.04 0.93 0.18 3krbA1 ILE 46 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.76 3krbA1 GLY 47 H -0.08 0.55 -0.18 -0.55 8.43 8.17 3krbA1 GLY 47 HA2 0.05 0.18 0.34 -0.51 4.01 4.07 3krbA1 GLY 47 HA3 0.01 0.37 0.36 -0.51 4.01 4.24 3krbA1 ARG 48 H -0.08 0.34 -0.30 -0.55 8.46 7.87 3krbA1 ARG 48 HA -0.03 0.04 0.50 -0.75 4.34 4.10 3krbA1 ARG 48 HB2 -0.06 0.12 0.16 -0.04 1.90 2.08 3krbA1 ARG 48 HB3 -0.04 -0.06 0.03 -0.04 1.80 1.69 3krbA1 ARG 48 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.64 3krbA1 ARG 48 HG3 -0.03 0.20 0.08 -0.04 1.67 1.89 3krbA1 ARG 48 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.15 3krbA1 ARG 48 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 3krbA1 ALA 49 H -0.18 0.36 -0.14 -0.55 8.40 7.90 3krbA1 ALA 49 HA -0.12 0.01 0.57 -0.75 4.34 4.05 3krbA1 ALA 49 HB3 -0.24 0.03 0.11 -0.04 1.41 1.27 3krbA1 PHE 50 H -0.30 0.53 -0.04 -0.55 8.34 7.97 3krbA1 PHE 50 HA -0.76 0.01 0.41 -0.75 4.62 3.52 3krbA1 PHE 50 HB2 -0.09 0.21 0.17 -0.04 3.15 3.41 3krbA1 PHE 50 HB3 -0.16 -0.01 0.01 -0.04 3.06 2.85 3krbA1 PHE 50 HD2 -0.18 0.15 -0.05 -0.04 7.28 7.15 3krbA1 PHE 50 HE2 0.06 -0.04 -0.11 -0.04 7.38 7.25 3krbA1 PHE 50 HZ 0.12 -0.05 -0.10 -0.04 7.32 7.25 3krbA1 GLY 51 H 0.02 0.74 -0.08 -0.55 8.43 8.56 3krbA1 GLY 51 HA2 0.07 0.03 0.36 -0.51 4.01 3.96 3krbA1 GLY 51 HA3 0.02 0.03 0.30 -0.51 4.01 3.86 3krbA1 LYS 52 H -0.05 0.52 -0.20 -0.55 8.42 8.14 3krbA1 LYS 52 HA -0.01 -0.04 0.37 -0.75 4.32 3.89 3krbA1 LYS 52 HB2 -0.04 0.04 0.17 -0.04 1.87 2.01 3krbA1 LYS 52 HB3 -0.06 0.10 0.20 -0.04 1.79 1.99 3krbA1 LYS 52 HG2 -0.03 0.02 -0.14 -0.04 1.46 1.27 3krbA1 LYS 52 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.39 3krbA1 LYS 52 HD2 -0.04 0.02 -0.00 -0.04 1.69 1.62 3krbA1 LYS 52 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.56 3krbA1 LYS 52 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 3krbA1 LYS 52 HE3 -0.04 0.06 -0.01 -0.04 2.99 2.96 3krbA1 ILE 53 H -0.14 0.47 -0.24 -0.55 8.25 7.79 3krbA1 ILE 53 HA -0.01 0.00 0.41 -0.75 4.18 3.83 3krbA1 ILE 53 HB -0.28 0.09 0.12 -0.04 1.89 1.77 3krbA1 ILE 53 HG12 -0.03 -0.03 -0.00 -0.04 1.49 1.39 3krbA1 ILE 53 HG13 -0.07 -0.08 -0.01 -0.04 1.21 1.01 3krbA1 ILE 53 HG23 0.06 0.00 -0.16 -0.04 0.93 0.78 3krbA1 ILE 53 HD13 -0.07 -0.01 -0.01 -0.04 0.88 0.76 3krbA1 PHE 54 H -0.18 0.75 0.08 -0.55 8.34 8.44 3krbA1 PHE 54 HA 0.02 0.23 0.46 -0.75 4.62 4.58 3krbA1 PHE 54 HB2 0.02 0.11 0.07 -0.04 3.15 3.30 3krbA1 PHE 54 HB3 -0.00 -0.20 0.11 -0.04 3.06 2.93 3krbA1 PHE 54 HD2 -0.02 0.12 -0.22 -0.04 7.28 7.12 3krbA1 PHE 54 HE2 -0.31 0.02 -0.17 -0.04 7.38 6.88 3krbA1 PHE 54 HZ -0.29 -0.01 -0.11 -0.04 7.32 6.87 3krbA1 LYS 55 H 0.10 0.47 -0.27 -0.55 8.42 8.16 3krbA1 LYS 55 HA 0.08 0.04 0.60 -0.75 4.32 4.29 3krbA1 ASP 56 H 0.06 0.33 -0.32 -0.55 8.40 7.92 3krbA1 ASP 56 HA 0.03 0.01 0.73 -0.75 4.63 4.65 3krbA1 ASP 56 HB2 0.02 0.08 0.15 -0.04 2.71 2.93 3krbA1 ASP 56 HB3 0.03 0.18 0.31 -0.04 2.70 3.17 3krbA1 ALA 57 H 0.03 0.21 0.18 -0.55 8.40 8.27 3krbA1 ALA 57 HA 0.04 0.13 0.27 -0.75 4.34 4.02 3krbA1 ALA 57 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 3krbA1 SER 58 H 0.02 0.01 -0.46 -0.55 8.46 7.48 3krbA1 SER 58 HA 0.02 0.14 0.67 -0.75 4.49 4.57 3krbA1 SER 58 HB2 0.02 -0.06 0.04 -0.04 3.95 3.90 3krbA1 SER 58 HB3 0.02 0.02 -0.03 -0.04 3.93 3.90 3krbA1 SER 59 H 0.04 0.54 -0.04 -0.55 8.46 8.45 3krbA1 SER 59 HA 0.02 0.03 0.44 -0.75 4.49 4.24 3krbA1 SER 59 HB2 0.04 -0.03 0.05 -0.04 3.95 3.97 3krbA1 SER 59 HB3 0.03 -0.05 0.17 -0.04 3.93 4.05 3krbA1 GLY 60 H 0.04 0.14 -0.38 -0.55 8.43 7.68 3krbA1 GLY 60 HA2 0.04 -0.01 0.21 -0.51 4.01 3.74 3krbA1 GLY 60 HA3 0.03 0.11 0.42 -0.51 4.01 4.06 3krbA1 ILE 61 H 0.09 0.18 -0.28 -0.55 8.25 7.68 3krbA1 ILE 61 HA 0.09 0.16 0.84 -0.75 4.18 4.51 3krbA1 ILE 61 HB 0.18 -0.06 -0.10 -0.04 1.89 1.87 3krbA1 ILE 61 HG12 0.08 0.09 -0.21 -0.04 1.49 1.41 3krbA1 ILE 61 HG13 0.07 0.07 -0.51 -0.04 1.21 0.80 3krbA1 ILE 61 HG23 0.25 0.00 -0.20 -0.04 0.93 0.95 3krbA1 ILE 61 HD13 0.06 0.00 -0.20 -0.04 0.88 0.70 3krbA1 LYS 62 H 0.03 0.16 0.07 -0.55 8.42 8.13 3krbA1 LYS 62 HA 0.02 0.31 0.92 -0.75 4.32 4.83 3krbA1 ARG 63 H -0.42 0.22 0.16 -0.55 8.46 7.86 3krbA1 ARG 63 HA -1.92 0.10 0.37 -0.75 4.34 2.13 3krbA1 ARG 63 HB2 -0.60 0.05 0.15 -0.04 1.90 1.46 3krbA1 ARG 63 HB3 -0.28 -0.05 0.15 -0.04 1.80 1.58 3krbA1 ARG 63 HG2 -0.17 -0.04 -0.01 -0.04 1.67 1.42 3krbA1 ARG 63 HG3 -0.23 0.06 -0.32 -0.04 1.67 1.14 3krbA1 ARG 63 HD2 -0.70 0.01 0.10 -0.04 3.22 2.59 3krbA1 ARG 63 HD3 -0.35 0.02 0.05 -0.04 3.22 2.91 3krbA1 GLU 64 H -0.17 0.03 -0.25 -0.55 8.60 7.67 3krbA1 GLU 64 HA -0.02 0.18 0.38 -0.75 4.29 4.08 3krbA1 GLU 64 HB2 -0.04 -0.03 -0.01 -0.04 2.09 1.97 3krbA1 GLU 64 HB3 -0.02 0.07 0.09 -0.04 1.99 2.09 3krbA1 GLU 64 HG2 -0.04 0.03 0.00 -0.04 2.34 2.29 3krbA1 GLU 64 HG3 0.02 0.05 -0.04 -0.04 2.34 2.33 3krbA1 ASP 65 H -0.10 0.38 -0.41 -0.55 8.40 7.71 3krbA1 ASP 65 HA 0.04 0.10 0.70 -0.75 4.63 4.71 3krbA1 ASP 65 HB2 0.04 0.13 0.07 -0.04 2.71 2.90 3krbA1 ASP 65 HB3 0.07 0.03 0.13 -0.04 2.70 2.88 3krbA1 VAL 66 H -0.07 0.40 -0.18 -0.55 8.24 7.84 3krbA1 VAL 66 HA 0.17 0.25 0.86 -0.75 4.13 4.66 3krbA1 VAL 66 HB -0.02 0.01 0.01 -0.04 2.12 2.08 3krbA1 VAL 66 HG13 0.20 -0.05 -0.35 -0.04 0.97 0.73 3krbA1 VAL 66 HG23 0.25 0.02 -0.21 -0.04 0.95 0.97 3krbA1 TRP 67 H 0.36 0.83 0.32 -0.55 7.97 8.93 3krbA1 TRP 67 HA 0.03 0.10 0.81 -0.75 4.62 4.80 3krbA1 TRP 67 HB2 0.01 0.11 0.13 -0.04 3.23 3.44 3krbA1 TRP 67 HB3 0.02 -0.05 0.34 -0.04 3.23 3.50 3krbA1 TRP 67 HD1 -0.02 -0.11 -0.47 -0.04 7.22 6.58 3krbA1 TRP 67 HE1 -0.03 -0.09 -0.31 -0.04 10.20 9.73 3krbA1 TRP 67 HE3 0.00 0.04 -0.18 -0.04 7.59 7.42 3krbA1 TRP 67 HZ2 -0.06 -0.08 -0.29 -0.04 7.44 6.97 3krbA1 TRP 67 HZ3 -0.05 0.12 -0.61 -0.04 7.13 6.55 3krbA1 TRP 67 HH2 -0.41 0.15 -0.32 -0.04 7.19 6.57 3krbA1 ILE 68 H -0.30 0.17 0.16 -0.55 8.25 7.73 3krbA1 ILE 68 HA 0.22 0.24 1.00 -0.75 4.18 4.88 3krbA1 ILE 68 HB -0.22 -0.04 0.15 -0.04 1.89 1.73 3krbA1 ILE 68 HG12 -0.15 0.01 -0.15 -0.04 1.49 1.16 3krbA1 ILE 68 HG13 -0.15 0.03 -0.43 -0.04 1.21 0.61 3krbA1 ILE 68 HG23 0.11 -0.01 -0.18 -0.04 0.93 0.81 3krbA1 ILE 68 HD13 -0.63 0.01 -0.06 -0.04 0.88 0.16 3krbA1 THR 69 H 0.30 0.65 0.33 -0.55 8.28 9.01 3krbA1 THR 69 HA 0.17 0.29 1.00 -0.75 4.39 5.09 3krbA1 THR 69 HB 0.31 -0.09 0.10 -0.04 4.32 4.59 3krbA1 THR 69 HG23 0.18 -0.02 -0.20 -0.04 1.22 1.14 3krbA1 SER 70 H 0.22 0.55 0.35 -0.55 8.46 9.03 3krbA1 SER 70 HA 0.10 0.36 0.31 -0.75 4.49 4.51 3krbA1 SER 70 HB2 0.17 0.10 -0.11 -0.04 3.95 4.07 3krbA1 SER 70 HB3 0.32 0.05 -0.01 -0.04 3.93 4.25 3krbA1 LYS 71 H 0.12 0.06 0.20 -0.55 8.42 8.24 3krbA1 LYS 71 HA -0.39 0.20 1.08 -0.75 4.32 4.46 3krbA1 LYS 71 HB2 -0.18 -0.21 0.02 -0.04 1.87 1.46 3krbA1 LYS 71 HB3 -0.27 0.09 -0.06 -0.04 1.79 1.51 3krbA1 LYS 71 HG2 -0.18 0.13 -0.44 -0.04 1.46 0.93 3krbA1 LYS 71 HG3 -0.21 0.19 -0.16 -0.04 1.46 1.24 3krbA1 LYS 71 HD2 -1.37 -0.11 -0.11 -0.04 1.69 0.05 3krbA1 LYS 71 HD3 -0.65 0.06 -0.16 -0.04 1.68 0.89 3krbA1 LYS 71 HE2 -0.25 -0.01 -0.15 -0.04 2.99 2.54 3krbA1 LYS 71 HE3 -0.12 0.05 -0.19 -0.04 2.99 2.69 3krbA1 LEU 72 H -0.62 0.83 0.34 -0.55 8.37 8.38 3krbA1 LEU 72 HA -0.02 0.02 0.62 -0.75 4.35 4.22 3krbA1 LEU 72 HB2 -0.56 0.04 0.05 -0.04 1.64 1.13 3krbA1 LEU 72 HB3 -0.26 -0.04 0.23 -0.04 1.64 1.53 3krbA1 LEU 72 HG 0.02 0.11 -0.32 -0.04 1.64 1.41 3krbA1 LEU 72 HD13 0.12 0.03 0.02 -0.04 0.93 1.05 3krbA1 LEU 72 HD23 -0.15 0.02 -0.10 -0.04 0.89 0.62 3krbA1 TRP 73 H 0.11 0.13 0.21 -0.55 7.97 7.87 3krbA1 TRP 73 HA 0.03 0.09 0.46 -0.75 4.62 4.45 3krbA1 TRP 73 HB2 0.03 -0.06 0.12 -0.04 3.23 3.29 3krbA1 TRP 73 HB3 -0.29 0.05 0.10 -0.04 3.23 3.04 3krbA1 TRP 73 HD1 -1.57 0.05 0.01 -0.04 7.22 5.67 3krbA1 TRP 73 HE1 -0.56 0.56 0.25 -0.04 10.20 10.41 3krbA1 TRP 73 HE3 -0.04 0.00 0.03 -0.04 7.59 7.54 3krbA1 TRP 73 HZ2 -0.17 0.16 0.03 -0.04 7.44 7.42 3krbA1 TRP 73 HZ3 -0.22 0.04 -0.04 -0.04 7.13 6.87 3krbA1 TRP 73 HH2 0.43 0.04 -0.02 -0.04 7.19 7.59 3krbA1 ASN 74 H -2.72 0.16 0.21 -0.55 8.53 5.63 3krbA1 ASN 74 HA -0.78 0.21 0.38 -0.75 4.76 3.82 3krbA1 ASN 74 HB2 -2.59 0.04 0.15 -0.04 2.88 0.44 3krbA1 ASN 74 HB3 -1.91 -0.00 0.04 -0.04 2.79 0.89 3krbA1 ASN 74 HD21 -1.30 -0.01 -0.01 -0.04 7.03 5.66 3krbA1 ASN 74 HD22 -2.99 0.02 -0.02 -0.04 7.74 4.71 3krbA1 TYR 75 H -0.80 0.07 -0.19 -0.55 8.29 6.83 3krbA1 TYR 75 HA -0.13 0.37 0.65 -0.75 4.56 4.69 3krbA1 TYR 75 HB2 0.05 0.01 -0.16 -0.04 3.06 2.91 3krbA1 TYR 75 HB3 0.08 0.06 -0.01 -0.04 2.98 3.07 3krbA1 TYR 75 HD2 0.14 0.16 -0.19 -0.04 7.15 7.22 3krbA1 TYR 75 HE2 0.14 0.07 -0.26 -0.04 6.85 6.76 3krbA1 ASN 76 H 0.09 0.48 -0.47 -0.55 8.53 8.09 3krbA1 ASN 76 HA 0.10 0.16 0.80 -0.75 4.76 5.06 3krbA1 ASN 76 HB2 0.11 0.04 0.05 -0.04 2.88 3.03 3krbA1 ASN 76 HB3 0.07 0.03 0.04 -0.04 2.79 2.89 3krbA1 ASN 76 HD21 0.01 0.04 -0.02 -0.04 7.03 7.01 3krbA1 ASN 76 HD22 -0.14 -0.13 0.04 -0.04 7.74 7.47 3krbA1 HIS 77 H 0.15 0.24 -0.25 -0.55 8.41 8.01 3krbA1 HIS 77 HA -0.00 0.12 0.44 -0.75 4.63 4.43 3krbA1 HIS 77 HB2 -0.04 0.02 0.09 -0.04 3.26 3.29 3krbA1 HIS 77 HB3 -0.00 -0.04 -0.05 -0.04 3.20 3.07 3krbA1 HIS 77 HD2 -0.13 0.01 -0.19 -0.04 6.97 6.62 3krbA1 HIS 77 HE1 0.04 -0.03 0.03 -0.04 7.75 7.74 3krbA1 ARG 78 H 0.07 0.08 -0.23 -0.55 8.46 7.83 3krbA1 ARG 78 HA 0.04 0.10 0.37 -0.75 4.34 4.10 3krbA1 ARG 78 HB2 0.02 -0.00 0.01 -0.04 1.90 1.89 3krbA1 ARG 78 HB3 0.01 -0.03 -0.04 -0.04 1.80 1.71 3krbA1 ARG 78 HG2 0.02 0.03 -0.04 -0.04 1.67 1.64 3krbA1 ARG 78 HG3 0.02 0.01 -0.02 -0.04 1.67 1.64 3krbA1 ARG 78 HD2 0.00 0.01 -0.01 -0.04 3.22 3.19 3krbA1 ARG 78 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 3krbA1 PRO 79 HA 0.00 0.13 0.25 -0.51 4.44 4.31 3krbA1 PRO 79 HB2 -0.00 -0.01 0.09 -0.04 2.28 2.32 3krbA1 PRO 79 HB3 -0.00 0.08 0.11 -0.04 2.02 2.17 3krbA1 PRO 79 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 3krbA1 PRO 79 HG3 0.01 0.10 -0.10 -0.04 2.03 2.00 3krbA1 PRO 79 HD2 0.01 0.06 0.18 -0.04 3.68 3.90 3krbA1 PRO 79 HD3 0.03 0.16 0.19 -0.04 3.65 3.98 3krbA1 GLU 80 H 0.00 0.12 -0.20 -0.55 8.60 7.98 3krbA1 GLU 80 HA -0.00 0.09 0.36 -0.75 4.29 3.97 3krbA1 GLU 80 HB2 -0.00 0.03 0.11 -0.04 2.09 2.19 3krbA1 GLU 80 HB3 -0.00 0.01 0.08 -0.04 1.99 2.03 3krbA1 GLU 80 HG2 -0.00 0.05 -0.28 -0.04 2.34 2.06 3krbA1 GLU 80 HG3 -0.00 0.03 -0.07 -0.04 2.34 2.26 3krbA1 LEU 81 H 0.01 0.59 -0.56 -0.55 8.37 7.87 3krbA1 LEU 81 HA 0.01 0.14 0.81 -0.75 4.35 4.56 3krbA1 LEU 81 HB2 0.03 0.20 -0.03 -0.04 1.64 1.80 3krbA1 LEU 81 HB3 0.02 -0.07 0.11 -0.04 1.64 1.66 3krbA1 LEU 81 HG 0.00 -0.10 -0.17 -0.04 1.64 1.33 3krbA1 LEU 81 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 3krbA1 LEU 81 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.78 3krbA1 VAL 82 H 0.01 0.50 -0.07 -0.55 8.24 8.13 3krbA1 VAL 82 HA 0.08 0.07 0.23 -0.75 4.13 3.76 3krbA1 VAL 82 HB 0.01 0.09 0.15 -0.04 2.12 2.33 3krbA1 VAL 82 HG13 0.08 -0.02 -0.25 -0.04 0.97 0.74 3krbA1 VAL 82 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.93 3krbA1 ARG 83 H -0.00 0.22 -0.01 -0.55 8.46 8.11 3krbA1 ARG 83 HA -0.05 0.09 0.37 -0.75 4.34 3.99 3krbA1 ARG 83 HB2 -0.03 0.06 0.07 -0.04 1.90 1.96 3krbA1 ARG 83 HB3 -0.02 0.01 0.02 -0.04 1.80 1.77 3krbA1 ARG 83 HG2 -0.04 -0.03 -0.18 -0.04 1.67 1.38 3krbA1 ARG 83 HG3 -0.06 0.02 0.02 -0.04 1.67 1.60 3krbA1 ARG 83 HD2 -0.04 0.03 -0.03 -0.04 3.22 3.14 3krbA1 ARG 83 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 3krbA1 GLU 84 H -0.00 0.15 -0.39 -0.55 8.60 7.80 3krbA1 GLU 84 HA -0.00 0.06 0.37 -0.75 4.29 3.96 3krbA1 GLU 84 HB2 0.00 0.05 0.08 -0.04 2.09 2.19 3krbA1 GLU 84 HB3 0.01 0.09 0.07 -0.04 1.99 2.12 3krbA1 GLU 84 HG2 0.03 -0.03 -0.18 -0.04 2.34 2.12 3krbA1 GLU 84 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 3krbA1 GLN 85 H 0.02 0.50 -0.17 -0.55 8.47 8.28 3krbA1 GLN 85 HA 0.04 0.02 0.46 -0.75 4.36 4.12 3krbA1 GLN 85 HB2 -0.02 0.11 0.16 -0.04 2.15 2.36 3krbA1 GLN 85 HB3 0.11 0.08 0.10 -0.04 2.02 2.27 3krbA1 GLN 85 HG2 -0.03 -0.08 0.12 -0.04 2.40 2.36 3krbA1 GLN 85 HG3 -0.60 0.00 0.08 -0.04 2.39 1.82 3krbA1 GLN 85 HE21 0.22 0.33 0.18 -0.04 6.97 7.66 3krbA1 GLN 85 HE22 0.25 -0.03 -0.04 -0.04 7.69 7.82 3krbA1 CYS 86 H -0.03 0.64 -0.08 -0.55 8.50 8.48 3krbA1 CYS 86 HA -0.50 -0.06 0.39 -0.75 4.58 3.65 3krbA1 CYS 86 HB2 -0.47 0.02 0.07 -0.04 2.97 2.55 3krbA1 CYS 86 HB3 -0.21 0.13 0.14 -0.04 2.97 2.98 3krbA1 LYS 87 H -0.07 0.61 -0.16 -0.55 8.42 8.25 3krbA1 LYS 87 HA -0.07 0.07 0.34 -0.75 4.32 3.92 3krbA1 LYS 87 HB2 -0.02 0.07 0.12 -0.04 1.87 2.00 3krbA1 LYS 87 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.69 3krbA1 LYS 87 HG2 -0.06 0.02 -0.01 -0.04 1.46 1.37 3krbA1 LYS 87 HG3 -0.06 0.09 0.01 -0.04 1.46 1.46 3krbA1 LYS 87 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.58 3krbA1 LYS 87 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 3krbA1 LYS 87 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.88 3krbA1 LYS 87 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.90 3krbA1 LYS 88 H 0.02 0.50 -0.14 -0.55 8.42 8.25 3krbA1 LYS 88 HA 0.05 0.03 0.45 -0.75 4.32 4.10 3krbA1 LYS 88 HB2 0.09 0.08 0.13 -0.04 1.87 2.13 3krbA1 LYS 88 HB3 0.15 0.02 0.21 -0.04 1.79 2.13 3krbA1 LYS 88 HG2 0.10 -0.02 0.06 -0.04 1.46 1.55 3krbA1 LYS 88 HG3 0.15 0.00 0.01 -0.04 1.46 1.58 3krbA1 LYS 88 HD2 0.41 -0.01 -0.06 -0.04 1.69 2.00 3krbA1 LYS 88 HD3 0.16 -0.05 -0.40 -0.04 1.68 1.35 3krbA1 LYS 88 HE2 0.20 0.03 -0.02 -0.04 2.99 3.17 3krbA1 LYS 88 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.88 3krbA1 THR 89 H 0.08 0.75 -0.05 -0.55 8.28 8.52 3krbA1 THR 89 HA 0.14 -0.11 0.33 -0.75 4.39 4.00 3krbA1 THR 89 HB 0.04 0.25 0.16 -0.04 4.32 4.73 3krbA1 THR 89 HG23 0.12 -0.03 -0.19 -0.04 1.22 1.08 3krbA1 MET 90 H -0.03 0.62 -0.17 -0.55 8.47 8.34 3krbA1 MET 90 HA -0.00 -0.05 0.34 -0.75 4.52 4.06 3krbA1 MET 90 HB2 -0.05 0.05 0.06 -0.04 2.15 2.16 3krbA1 MET 90 HB3 -0.04 0.24 -0.13 -0.04 2.03 2.06 3krbA1 MET 90 HG2 -0.09 -0.12 -0.19 -0.04 2.63 2.19 3krbA1 MET 90 HG3 -0.15 0.20 -0.04 -0.04 2.56 2.53 3krbA1 MET 90 HE3 -0.11 -0.00 -0.18 -0.04 2.10 1.77 3krbA1 SER 91 H 0.01 0.63 -0.14 -0.55 8.46 8.41 3krbA1 SER 91 HA 0.02 0.05 0.45 -0.75 4.49 4.26 3krbA1 SER 91 HB2 0.01 0.02 0.11 -0.04 3.95 4.06 3krbA1 SER 91 HB3 0.03 0.05 0.19 -0.04 3.93 4.17 3krbA1 ASP 92 H 0.05 0.64 -0.09 -0.55 8.40 8.45 3krbA1 ASP 92 HA 0.03 -0.01 0.34 -0.75 4.63 4.24 3krbA1 ASP 92 HB2 0.06 0.14 0.06 -0.04 2.71 2.93 3krbA1 ASP 92 HB3 0.03 -0.29 -0.34 -0.04 2.70 2.06 3krbA1 LEU 93 H 0.07 0.62 -0.16 -0.55 8.37 8.36 3krbA1 LEU 93 HA 0.11 0.01 0.53 -0.75 4.35 4.24 3krbA1 LEU 93 HB2 0.11 0.09 0.02 -0.04 1.64 1.82 3krbA1 LEU 93 HB3 0.31 -0.01 0.03 -0.04 1.64 1.93 3krbA1 LEU 93 HG 0.11 0.02 -0.02 -0.04 1.64 1.71 3krbA1 LEU 93 HD13 0.16 -0.03 -0.17 -0.04 0.93 0.85 3krbA1 LEU 93 HD23 0.15 0.01 -0.05 -0.04 0.89 0.95 3krbA1 GLN 94 H 0.06 0.38 -0.59 -0.55 8.47 7.78 3krbA1 GLN 94 HA 0.05 0.04 0.28 -0.75 4.36 3.97 3krbA1 GLN 94 HB2 0.12 0.15 0.06 -0.04 2.15 2.44 3krbA1 GLN 94 HB3 0.08 -0.08 0.18 -0.04 2.02 2.15 3krbA1 GLN 94 HG2 0.04 0.05 0.02 -0.04 2.40 2.46 3krbA1 GLN 94 HG3 0.04 0.02 -0.22 -0.04 2.39 2.19 3krbA1 GLN 94 HE21 0.00 -0.07 -0.08 -0.04 6.97 6.78 3krbA1 GLN 94 HE22 0.01 0.01 -0.19 -0.04 7.69 7.48 3krbA1 VAL 95 H 0.03 0.48 -0.11 -0.55 8.24 8.09 3krbA1 VAL 95 HA -0.03 0.17 0.86 -0.75 4.13 4.38 3krbA1 VAL 95 HB -0.28 0.00 0.11 -0.04 2.12 1.91 3krbA1 VAL 95 HG13 -0.08 0.05 -0.19 -0.04 0.97 0.71 3krbA1 VAL 95 HG23 -0.08 -0.04 -0.20 -0.04 0.95 0.59 3krbA1 ASP 96 H -0.07 0.14 0.12 -0.55 8.40 8.04 3krbA1 ASP 96 HA -0.01 0.16 0.80 -0.75 4.63 4.83 3krbA1 ASP 96 HB2 0.11 0.02 0.01 -0.04 2.71 2.80 3krbA1 ASP 96 HB3 0.04 0.02 0.06 -0.04 2.70 2.78 3krbA1 TYR 97 H -0.24 0.12 0.06 -0.55 8.29 7.67 3krbA1 TYR 97 HA -0.12 0.37 0.54 -0.75 4.56 4.60 3krbA1 TYR 97 HB2 -0.14 0.11 -0.07 -0.04 3.06 2.92 3krbA1 TYR 97 HB3 -0.11 0.06 -0.14 -0.04 2.98 2.75 3krbA1 TYR 97 HD2 -0.16 0.03 -0.33 -0.04 7.15 6.64 3krbA1 TYR 97 HE2 -0.20 -0.02 -0.10 -0.04 6.85 6.49 3krbA1 LEU 98 H -0.07 0.46 0.25 -0.55 8.37 8.46 3krbA1 LEU 98 HA -0.27 0.17 0.88 -0.75 4.35 4.37 3krbA1 LEU 98 HB2 -0.10 -0.02 -0.01 -0.04 1.64 1.47 3krbA1 LEU 98 HB3 -0.05 0.03 0.00 -0.04 1.64 1.57 3krbA1 LEU 98 HG -0.14 0.04 -0.20 -0.04 1.64 1.30 3krbA1 LEU 98 HD13 -0.14 -0.03 -0.12 -0.04 0.93 0.60 3krbA1 LEU 98 HD23 -0.03 0.01 -0.17 -0.04 0.89 0.66 3krbA1 ASP 99 H -0.35 0.27 0.25 -0.55 8.40 8.02 3krbA1 ASP 99 HA -0.35 0.11 0.70 -0.75 4.63 4.33 3krbA1 ASP 99 HB2 -1.45 0.00 0.09 -0.04 2.71 1.31 3krbA1 ASP 99 HB3 -2.39 0.06 -0.00 -0.04 2.70 0.33 3krbA1 LEU 100 H -0.14 0.33 0.10 -0.55 8.37 8.11 3krbA1 LEU 100 HA 0.13 0.33 0.76 -0.75 4.35 4.82 3krbA1 LEU 100 HB2 0.52 0.12 -0.43 -0.04 1.64 1.81 3krbA1 LEU 100 HB3 0.39 -0.08 -0.12 -0.04 1.64 1.79 3krbA1 LEU 100 HG 0.22 -0.08 -0.44 -0.04 1.64 1.30 3krbA1 LEU 100 HD13 0.25 0.01 -0.40 -0.04 0.93 0.76 3krbA1 LEU 100 HD23 0.34 -0.00 -0.26 -0.04 0.89 0.93 3krbA1 PHE 101 H 0.20 0.58 0.26 -0.55 8.34 8.82 3krbA1 PHE 101 HA 0.02 0.22 0.87 -0.75 4.62 4.98 3krbA1 PHE 101 HB2 -0.03 0.02 -0.13 -0.04 3.15 2.97 3krbA1 PHE 101 HB3 -0.04 0.03 0.10 -0.04 3.06 3.10 3krbA1 PHE 101 HD2 -0.03 0.02 -0.17 -0.04 7.28 7.05 3krbA1 PHE 101 HE2 -0.01 -0.03 -0.19 -0.04 7.38 7.11 3krbA1 PHE 101 HZ -0.01 -0.05 -0.19 -0.04 7.32 7.03 3krbA1 LEU 102 H -0.19 0.57 0.36 -0.55 8.37 8.57 3krbA1 LEU 102 HA -0.03 0.25 0.80 -0.75 4.35 4.63 3krbA1 LEU 102 HB2 -0.14 -0.10 -0.17 -0.04 1.64 1.20 3krbA1 LEU 102 HB3 -0.07 0.07 -0.44 -0.04 1.64 1.17 3krbA1 LEU 102 HG 0.05 0.05 -0.25 -0.04 1.64 1.44 3krbA1 LEU 102 HD13 -0.00 0.00 -0.23 -0.04 0.93 0.66 3krbA1 LEU 102 HD23 0.07 0.03 -0.37 -0.04 0.89 0.58 3krbA1 VAL 103 H 0.02 0.62 0.35 -0.55 8.24 8.68 3krbA1 VAL 103 HA -0.08 0.06 0.79 -0.75 4.13 4.15 3krbA1 VAL 103 HB 0.09 -0.07 0.21 -0.04 2.12 2.31 3krbA1 VAL 103 HG13 0.14 -0.01 -0.11 -0.04 0.97 0.95 3krbA1 VAL 103 HG23 0.21 0.04 0.05 -0.04 0.95 1.20 3krbA1 HIS 104 H 0.13 0.47 0.21 -0.55 8.41 8.68 3krbA1 HIS 104 HA -0.07 0.01 0.16 -0.75 4.63 3.98 3krbA1 HIS 104 HB2 0.14 0.10 -0.05 -0.04 3.26 3.42 3krbA1 HIS 104 HB3 0.28 -0.06 0.05 -0.04 3.20 3.43 3krbA1 HIS 104 HD2 0.33 -0.11 -0.14 -0.04 6.97 7.01 3krbA1 HIS 104 HE1 -0.02 -0.00 -0.09 -0.04 7.75 7.60 3krbA1 TRP 105 H 0.32 0.21 -0.00 -0.55 7.97 7.96 3krbA1 TRP 105 HA 0.23 0.35 0.64 -0.75 4.62 5.09 3krbA1 TRP 105 HB2 -0.25 -0.07 0.04 -0.04 3.23 2.91 3krbA1 TRP 105 HB3 0.03 0.02 -0.02 -0.04 3.23 3.21 3krbA1 TRP 105 HD1 -0.18 -0.14 -0.19 -0.04 7.22 6.66 3krbA1 TRP 105 HE1 0.20 -0.06 -0.09 -0.04 10.20 10.21 3krbA1 TRP 105 HE3 0.19 0.05 0.06 -0.04 7.59 7.85 3krbA1 TRP 105 HZ2 0.15 -0.05 -0.06 -0.04 7.44 7.44 3krbA1 TRP 105 HZ3 0.31 -0.02 0.07 -0.04 7.13 7.45 3krbA1 TRP 105 HH2 0.42 0.12 -0.03 -0.04 7.19 7.66 3krbA1 PRO 106 HA 0.19 0.11 0.53 -0.51 4.44 4.76 3krbA1 PRO 106 HB2 -0.22 -0.01 0.24 -0.04 2.28 2.25 3krbA1 PRO 106 HB3 -0.85 -0.00 0.10 -0.04 2.02 1.22 3krbA1 PRO 106 HG2 -0.00 -0.02 0.02 -0.04 2.03 1.99 3krbA1 PRO 106 HG3 -0.18 0.09 0.10 -0.04 2.03 2.00 3krbA1 PRO 106 HD2 0.47 0.04 0.17 -0.04 3.68 4.32 3krbA1 PRO 106 HD3 0.25 0.32 0.03 -0.04 3.65 4.21 3krbA1 LEU 107 H 0.00 0.38 -0.69 -0.55 8.37 7.51 3krbA1 LEU 107 HA -0.10 0.14 0.79 -0.75 4.35 4.43 3krbA1 LEU 107 HB2 -0.39 -0.05 -0.01 -0.04 1.64 1.15 3krbA1 LEU 107 HB3 -0.16 0.03 -0.09 -0.04 1.64 1.39 3krbA1 LEU 107 HG 0.09 -0.04 -0.39 -0.04 1.64 1.26 3krbA1 LEU 107 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 3krbA1 LEU 107 HD23 -0.00 0.05 -0.03 -0.04 0.89 0.86 3krbA1 ALA 108 H -0.16 0.19 0.10 -0.55 8.40 7.98 3krbA1 ALA 108 HA -0.74 0.28 0.92 -0.75 4.34 4.05 3krbA1 ALA 108 HB3 -0.06 0.04 0.11 -0.04 1.41 1.46 3krbA1 PHE 109 H -0.38 0.44 -0.07 -0.55 8.34 7.77 3krbA1 PHE 109 HA -0.22 0.22 0.78 -0.75 4.62 4.64 3krbA1 PHE 109 HB2 -0.33 -0.16 -0.27 -0.04 3.15 2.35 3krbA1 PHE 109 HB3 -0.15 0.18 0.02 -0.04 3.06 3.07 3krbA1 PHE 109 HD2 -0.35 0.09 -0.21 -0.04 7.28 6.77 3krbA1 PHE 109 HE2 -0.59 -0.00 -0.05 -0.04 7.38 6.70 3krbA1 PHE 109 HZ -2.80 -0.02 -0.04 -0.04 7.32 4.42 3krbA1 VAL 110 H -0.02 0.55 0.14 -0.55 8.24 8.36 3krbA1 VAL 110 HA 0.01 0.00 0.51 -0.75 4.13 3.89 3krbA1 VAL 110 HB -0.01 0.00 -0.08 -0.04 2.12 1.99 3krbA1 VAL 110 HG13 -0.03 0.00 -0.28 -0.04 0.97 0.62 3krbA1 VAL 110 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 3krbA1 ARG 111 H -0.02 0.19 0.08 -0.55 8.46 8.16 3krbA1 ARG 111 HA -0.08 0.19 0.89 -0.75 4.34 4.59 3krbA1 ARG 111 HB2 -0.16 0.29 0.14 -0.04 1.90 2.13 3krbA1 ARG 111 HB3 -0.13 -0.06 0.22 -0.04 1.80 1.80 3krbA1 ARG 111 HG2 -0.29 0.05 -0.11 -0.04 1.67 1.28 3krbA1 ARG 111 HG3 -0.89 -0.02 0.02 -0.04 1.67 0.74 3krbA1 ARG 111 HD2 -0.60 0.01 -0.09 -0.04 3.22 2.50 3krbA1 ARG 111 HD3 -0.23 -0.03 -0.01 -0.04 3.22 2.91 3krbA1 ASN 112 H 0.01 0.17 -0.02 -0.55 8.53 8.15 3krbA1 ASN 112 HA -0.02 0.21 0.53 -0.75 4.76 4.72 3krbA1 ASN 112 HB2 0.00 -0.03 0.16 -0.04 2.88 2.98 3krbA1 ASN 112 HB3 0.00 0.07 0.00 -0.04 2.79 2.82 3krbA1 ASN 112 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 3krbA1 ASN 112 HD22 0.02 0.08 0.01 -0.04 7.74 7.81 3krbA1 ASP 113 H -0.00 0.15 0.16 -0.55 8.40 8.16 3krbA1 ASP 113 HA -0.02 0.21 0.29 -0.75 4.63 4.36 3krbA1 ASP 113 HB2 -0.00 0.06 0.12 -0.04 2.71 2.85 3krbA1 ASP 113 HB3 -0.01 0.03 0.10 -0.04 2.70 2.78 3krbA1 VAL 114 H 0.01 -0.05 -0.21 -0.55 8.24 7.45 3krbA1 VAL 114 HA 0.02 0.26 0.81 -0.75 4.13 4.47 3krbA1 VAL 114 HB 0.03 0.06 0.07 -0.04 2.12 2.25 3krbA1 VAL 114 HG13 0.02 0.00 -0.04 -0.04 0.97 0.91 3krbA1 VAL 114 HG23 0.04 -0.04 -0.10 -0.04 0.95 0.81 3krbA1 GLY 115 H 0.02 0.14 -0.34 -0.55 8.43 7.70 3krbA1 GLY 115 HA2 0.00 0.08 0.18 -0.51 4.01 3.76 3krbA1 GLY 115 HA3 0.08 0.12 0.33 -0.51 4.01 4.03 3krbA1 ASP 116 H 0.10 -0.09 -0.13 -0.55 8.40 7.72 3krbA1 ASP 116 HA 0.12 0.09 0.35 -0.75 4.63 4.43 3krbA1 ASP 116 HB2 0.10 -0.08 0.04 -0.04 2.71 2.73 3krbA1 ASP 116 HB3 0.12 -0.03 -0.26 -0.04 2.70 2.49 3krbA1 LEU 117 H 0.03 0.15 0.19 -0.55 8.37 8.19 3krbA1 LEU 117 HA -0.07 0.07 0.49 -0.75 4.35 4.09 3krbA1 LEU 117 HB2 -0.70 0.01 0.11 -0.04 1.64 1.02 3krbA1 LEU 117 HB3 -1.29 -0.05 0.07 -0.04 1.64 0.33 3krbA1 LEU 117 HG -0.11 0.09 0.12 -0.04 1.64 1.70 3krbA1 LEU 117 HD13 -0.27 0.01 0.07 -0.04 0.93 0.69 3krbA1 LEU 117 HD23 -0.47 -0.02 0.02 -0.04 0.89 0.38 3krbA1 PHE 118 H 0.14 0.03 -0.28 -0.55 8.34 7.67 3krbA1 PHE 118 HA 0.09 0.19 0.77 -0.75 4.62 4.92 3krbA1 PHE 118 HB2 0.16 -0.00 0.12 -0.04 3.15 3.38 3krbA1 PHE 118 HB3 0.21 0.07 0.02 -0.04 3.06 3.32 3krbA1 PHE 118 HD2 0.41 0.01 -0.04 -0.04 7.28 7.62 3krbA1 PHE 118 HE2 0.21 -0.00 -0.03 -0.04 7.38 7.51 3krbA1 PHE 118 HZ -0.07 0.03 -0.03 -0.04 7.32 7.22 3krbA1 PRO 119 HA 0.02 0.03 0.48 -0.51 4.44 4.45 3krbA1 PRO 119 HB2 -0.08 -0.01 0.01 -0.04 2.28 2.17 3krbA1 PRO 119 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 3krbA1 PRO 119 HG2 -0.32 -0.01 0.20 -0.04 2.03 1.86 3krbA1 PRO 119 HG3 0.01 0.29 0.10 -0.04 2.03 2.39 3krbA1 PRO 119 HD2 -0.21 0.10 0.06 -0.04 3.68 3.59 3krbA1 PRO 119 HD3 0.15 0.30 -0.31 -0.04 3.65 3.75 3krbA1 LYS 120 H -0.01 0.22 0.23 -0.55 8.42 8.31 3krbA1 LYS 120 HA -0.09 0.25 0.82 -0.75 4.32 4.55 3krbA1 LYS 120 HB2 0.04 -0.04 0.00 -0.04 1.87 1.83 3krbA1 LYS 120 HB3 0.02 0.00 -0.14 -0.04 1.79 1.63 3krbA1 LYS 120 HG2 0.02 0.01 -0.58 -0.04 1.46 0.86 3krbA1 LYS 120 HG3 0.02 0.02 -0.63 -0.04 1.46 0.82 3krbA1 LYS 120 HD2 0.11 -0.06 -0.08 -0.04 1.69 1.62 3krbA1 LYS 120 HD3 0.10 0.04 -0.11 -0.04 1.68 1.67 3krbA1 LYS 120 HE2 0.37 0.02 -0.02 -0.04 2.99 3.32 3krbA1 LYS 120 HE3 0.29 -0.11 -0.07 -0.04 2.99 3.06 3krbA1 ASP 121 H -0.04 0.53 0.16 -0.55 8.40 8.51 3krbA1 ASP 121 HA -0.01 0.15 0.67 -0.75 4.63 4.68 3krbA1 ASP 121 HB2 -0.01 -0.09 0.21 -0.04 2.71 2.78 3krbA1 ASP 121 HB3 -0.03 0.06 0.09 -0.04 2.70 2.79 3krbA1 ALA 122 H -0.00 0.15 0.16 -0.55 8.40 8.17 3krbA1 ALA 122 HA 0.01 0.15 0.34 -0.75 4.34 4.08 3krbA1 ALA 122 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 3krbA1 GLU 123 H 0.00 -0.03 -0.29 -0.55 8.60 7.74 3krbA1 GLU 123 HA 0.01 0.17 0.54 -0.75 4.29 4.26 3krbA1 GLU 123 HB2 0.00 -0.05 -0.04 -0.04 2.09 1.96 3krbA1 GLU 123 HB3 0.01 0.08 0.09 -0.04 1.99 2.12 3krbA1 GLU 123 HG2 0.00 0.02 -0.05 -0.04 2.34 2.27 3krbA1 GLU 123 HG3 -0.00 -0.09 0.03 -0.04 2.34 2.23 3krbA1 GLY 124 H 0.02 0.43 -0.44 -0.55 8.43 7.89 3krbA1 GLY 124 HA2 0.04 0.04 0.19 -0.51 4.01 3.77 3krbA1 GLY 124 HA3 0.04 0.13 0.50 -0.51 4.01 4.17 3krbA1 ARG 125 H 0.01 -0.13 -0.19 -0.55 8.46 7.59 3krbA1 ARG 125 HA 0.04 0.36 0.63 -0.75 4.34 4.62 3krbA1 ARG 125 HB2 0.01 -0.00 -0.04 -0.04 1.90 1.82 3krbA1 ARG 125 HB3 -0.01 -0.18 0.04 -0.04 1.80 1.60 3krbA1 ARG 125 HG2 -0.03 0.09 -0.06 -0.04 1.67 1.63 3krbA1 ARG 125 HG3 0.01 0.23 0.13 -0.04 1.67 1.99 3krbA1 ARG 125 HD2 -0.01 -0.14 0.01 -0.04 3.22 3.04 3krbA1 ARG 125 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.17 3krbA1 ALA 126 H 0.00 0.59 0.23 -0.55 8.40 8.67 3krbA1 ALA 126 HA -0.32 0.25 0.55 -0.75 4.34 4.07 3krbA1 ALA 126 HB3 -0.66 -0.03 0.05 -0.04 1.41 0.73 3krbA1 MET 127 H -0.37 0.59 0.18 -0.55 8.47 8.33 3krbA1 MET 127 HA -0.12 0.10 0.76 -0.75 4.52 4.51 3krbA1 MET 127 HB2 -0.14 -0.06 0.05 -0.04 2.15 1.96 3krbA1 MET 127 HB3 -0.08 0.00 -0.03 -0.04 2.03 1.87 3krbA1 MET 127 HG2 -0.07 0.03 -0.13 -0.04 2.63 2.42 3krbA1 MET 127 HG3 -0.11 0.04 -0.38 -0.04 2.56 2.07 3krbA1 MET 127 HE3 -0.03 0.00 -0.05 -0.04 2.10 1.98 3krbA1 LEU 128 H -0.08 0.18 0.16 -0.55 8.37 8.08 3krbA1 LEU 128 HA -0.03 0.24 0.80 -0.75 4.35 4.61 3krbA1 LEU 128 HB2 -0.04 -0.04 0.03 -0.04 1.64 1.56 3krbA1 LEU 128 HB3 -0.02 0.06 0.12 -0.04 1.64 1.75 3krbA1 LEU 128 HG -0.08 0.15 -0.13 -0.04 1.64 1.54 3krbA1 LEU 128 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 3krbA1 LEU 128 HD23 -0.01 -0.02 -0.33 -0.04 0.89 0.50 3krbA1 GLU 129 H -0.02 0.70 0.22 -0.55 8.60 8.96 3krbA1 GLU 129 HA -0.01 0.15 0.79 -0.75 4.29 4.47 3krbA1 GLU 129 HB2 -0.01 -0.06 -0.39 -0.04 2.09 1.59 3krbA1 GLU 129 HB3 -0.01 0.03 -0.28 -0.04 1.99 1.69 3krbA1 GLU 129 HG2 0.00 0.01 -0.27 -0.04 2.34 2.05 3krbA1 GLU 129 HG3 -0.00 -0.14 0.02 -0.04 2.34 2.17 3krbA1 LYS 130 H -0.00 0.16 0.06 -0.55 8.42 8.08 3krbA1 LYS 130 HA -0.00 0.00 0.48 -0.75 4.32 4.05 3krbA1 LYS 130 HB2 -0.00 0.00 0.08 -0.04 1.87 1.90 3krbA1 LYS 130 HB3 -0.00 0.00 0.22 -0.04 1.79 1.97 3krbA1 LYS 130 HG2 0.00 0.00 -0.04 -0.04 1.46 1.38 3krbA1 LYS 130 HG3 -0.00 0.00 -0.02 -0.04 1.46 1.40 3krbA1 LYS 130 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.69 3krbA1 LYS 130 HD3 -0.00 0.00 0.01 -0.04 1.68 1.64 3krbA1 LYS 130 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 3krbA1 LYS 130 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 3krbA1 VAL 131 H 0.02 0.42 0.08 -0.55 8.24 8.21 3krbA1 VAL 131 HA 0.03 0.22 0.88 -0.75 4.13 4.51 3krbA1 VAL 131 HB 0.09 -0.02 -0.02 -0.04 2.12 2.14 3krbA1 VAL 131 HG13 0.07 0.06 -0.24 -0.04 0.97 0.82 3krbA1 VAL 131 HG23 0.03 -0.03 -0.42 -0.04 0.95 0.50 3krbA1 PRO 132 HA 0.03 0.07 0.56 -0.51 4.44 4.59 3krbA1 PRO 132 HB2 -0.01 -0.13 0.10 -0.04 2.28 2.20 3krbA1 PRO 132 HB3 -0.01 0.08 0.14 -0.04 2.02 2.18 3krbA1 PRO 132 HG2 -0.01 0.09 0.08 -0.04 2.03 2.15 3krbA1 PRO 132 HG3 0.00 0.08 0.05 -0.04 2.03 2.12 3krbA1 PRO 132 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 3krbA1 PRO 132 HD3 0.01 0.21 0.01 -0.04 3.65 3.84 3krbA1 LEU 133 H 0.06 0.20 0.22 -0.55 8.37 8.30 3krbA1 LEU 133 HA 0.14 0.12 0.50 -0.75 4.35 4.36 3krbA1 LEU 133 HB2 0.12 -0.01 0.12 -0.04 1.64 1.83 3krbA1 LEU 133 HB3 0.20 0.04 0.03 -0.04 1.64 1.87 3krbA1 LEU 133 HG 0.05 0.01 0.12 -0.04 1.64 1.78 3krbA1 LEU 133 HD13 -0.11 0.03 0.07 -0.04 0.93 0.88 3krbA1 LEU 133 HD23 0.16 0.02 0.01 -0.04 0.89 1.03 3krbA1 ALA 134 H 0.01 0.08 -0.19 -0.55 8.40 7.75 3krbA1 ALA 134 HA 0.15 0.13 0.51 -0.75 4.34 4.37 3krbA1 ALA 134 HB3 -0.55 0.04 0.02 -0.04 1.41 0.88 3krbA1 ASP 135 H 0.02 0.20 -0.34 -0.55 8.40 7.73 3krbA1 ASP 135 HA 0.01 0.08 0.46 -0.75 4.63 4.43 3krbA1 ASP 135 HB2 0.03 0.16 0.11 -0.04 2.71 2.97 3krbA1 ASP 135 HB3 0.02 -0.01 0.05 -0.04 2.70 2.71 3krbA1 THR 136 H 0.07 0.30 -0.13 -0.55 8.28 7.98 3krbA1 THR 136 HA -0.00 0.10 0.50 -0.75 4.39 4.24 3krbA1 THR 136 HB 0.04 0.07 0.14 -0.04 4.32 4.52 3krbA1 THR 136 HG23 -0.29 -0.01 -0.05 -0.04 1.22 0.83 3krbA1 TRP 137 H 0.31 0.53 -0.14 -0.55 7.97 8.12 3krbA1 TRP 137 HA 0.03 0.01 0.42 -0.75 4.62 4.33 3krbA1 TRP 137 HB2 0.17 0.04 0.11 -0.04 3.23 3.50 3krbA1 TRP 137 HB3 0.20 0.06 0.11 -0.04 3.23 3.55 3krbA1 TRP 137 HD1 0.17 -0.01 -0.10 -0.04 7.22 7.24 3krbA1 TRP 137 HE1 0.04 0.21 0.07 -0.04 10.20 10.47 3krbA1 TRP 137 HE3 -0.00 -0.04 -0.01 -0.04 7.59 7.49 3krbA1 TRP 137 HZ2 0.00 0.20 -0.29 -0.04 7.44 7.31 3krbA1 TRP 137 HZ3 -0.11 0.09 -0.07 -0.04 7.13 7.00 3krbA1 TRP 137 HH2 -0.04 -0.04 -0.34 -0.04 7.19 6.73 3krbA1 ARG 138 H 0.15 0.55 -0.18 -0.55 8.46 8.42 3krbA1 ARG 138 HA -0.00 0.02 0.44 -0.75 4.34 4.04 3krbA1 ALA 139 H -0.03 0.44 -0.23 -0.55 8.40 8.04 3krbA1 ALA 139 HA -0.06 0.01 0.50 -0.75 4.34 4.04 3krbA1 ALA 139 HB3 -0.03 0.02 0.17 -0.04 1.41 1.53 3krbA1 MET 140 H -0.21 0.50 -0.11 -0.55 8.47 8.10 3krbA1 MET 140 HA -0.13 -0.02 0.49 -0.75 4.52 4.10 3krbA1 MET 140 HB2 -0.93 0.18 0.19 -0.04 2.15 1.55 3krbA1 MET 140 HB3 -0.56 -0.03 0.02 -0.04 2.03 1.42 3krbA1 MET 140 HG2 -0.14 0.18 0.04 -0.04 2.63 2.67 3krbA1 MET 140 HG3 -0.17 -0.05 -0.03 -0.04 2.56 2.26 3krbA1 MET 140 HE3 -0.20 -0.02 -0.21 -0.04 2.10 1.63 3krbA1 GLU 141 H -0.45 0.58 -0.11 -0.55 8.60 8.08 3krbA1 GLU 141 HA -0.28 0.02 0.39 -0.75 4.29 3.67 3krbA1 GLU 141 HB2 -0.15 0.18 0.23 -0.04 2.09 2.31 3krbA1 GLU 141 HB3 -0.09 -0.04 0.07 -0.04 1.99 1.89 3krbA1 GLU 141 HG2 -0.17 0.00 0.09 -0.04 2.34 2.22 3krbA1 GLU 141 HG3 -0.80 0.17 0.08 -0.04 2.34 1.74 3krbA1 GLN 142 H -0.13 0.36 -0.33 -0.55 8.47 7.82 3krbA1 GLN 142 HA -0.07 0.02 0.29 -0.75 4.36 3.86 3krbA1 GLN 142 HB2 -0.06 0.14 0.11 -0.04 2.15 2.29 3krbA1 GLN 142 HB3 -0.05 -0.05 0.06 -0.04 2.02 1.94 3krbA1 GLN 142 HG2 -0.06 0.20 0.08 -0.04 2.40 2.59 3krbA1 GLN 142 HG3 -0.04 -0.07 0.02 -0.04 2.39 2.27 3krbA1 GLN 142 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 3krbA1 GLN 142 HE22 -0.05 0.26 0.06 -0.04 7.69 7.93 3krbA1 LEU 143 H -0.11 0.39 -0.34 -0.55 8.37 7.76 3krbA1 LEU 143 HA -0.08 -0.01 0.50 -0.75 4.35 4.00 3krbA1 LEU 143 HB2 -0.08 0.17 0.01 -0.04 1.64 1.70 3krbA1 LEU 143 HB3 -0.12 -0.09 -0.03 -0.04 1.64 1.36 3krbA1 LEU 143 HG -0.06 0.21 0.12 -0.04 1.64 1.87 3krbA1 LEU 143 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 3krbA1 LEU 143 HD23 -0.08 -0.04 -0.08 -0.04 0.89 0.65 3krbA1 VAL 144 H -0.11 0.34 -0.18 -0.55 8.24 7.74 3krbA1 VAL 144 HA -0.11 0.33 0.58 -0.75 4.13 4.18 3krbA1 VAL 144 HB -0.09 0.06 0.12 -0.04 2.12 2.17 3krbA1 VAL 144 HG13 -0.10 0.03 -0.08 -0.04 0.97 0.78 3krbA1 VAL 144 HG23 -0.10 -0.00 -0.19 -0.04 0.95 0.62 3krbA1 GLU 145 H -0.08 0.37 -0.06 -0.55 8.60 8.29 3krbA1 GLU 145 HA -0.06 0.07 0.42 -0.75 4.29 3.97 3krbA1 GLU 145 HB2 -0.05 0.03 0.14 -0.04 2.09 2.17 3krbA1 GLU 145 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.90 3krbA1 GLU 145 HG2 -0.04 0.00 0.01 -0.04 2.34 2.28 3krbA1 GLU 145 HG3 -0.05 0.17 0.04 -0.04 2.34 2.45 3krbA1 GLU 146 H -0.07 0.40 -0.19 -0.55 8.60 8.20 3krbA1 GLU 146 HA -0.05 0.06 0.57 -0.75 4.29 4.12 3krbA1 GLU 146 HB2 -0.05 -0.00 0.11 -0.04 2.09 2.11 3krbA1 GLU 146 HB3 -0.06 -0.05 0.12 -0.04 1.99 1.96 3krbA1 GLU 146 HG2 -0.05 0.04 -0.07 -0.04 2.34 2.22 3krbA1 GLU 146 HG3 -0.04 -0.01 0.08 -0.04 2.34 2.33 3krbA1 GLY 147 H -0.08 0.29 -0.33 -0.55 8.43 7.77 3krbA1 GLY 147 HA2 -0.10 0.13 0.29 -0.51 4.01 3.82 3krbA1 GLY 147 HA3 -0.08 0.10 0.70 -0.51 4.01 4.22 3krbA1 LEU 148 H -0.08 0.15 -0.01 -0.55 8.37 7.89 3krbA1 LEU 148 HA -0.05 0.17 0.55 -0.75 4.35 4.27 3krbA1 LEU 148 HB2 -0.11 -0.02 0.07 -0.04 1.64 1.54 3krbA1 LEU 148 HB3 -0.13 -0.08 -0.06 -0.04 1.64 1.33 3krbA1 LEU 148 HG -0.07 0.02 -0.03 -0.04 1.64 1.51 3krbA1 LEU 148 HD13 -0.09 -0.04 -0.02 -0.04 0.93 0.75 3krbA1 LEU 148 HD23 -0.06 0.02 -0.04 -0.04 0.89 0.77 3krbA1 VAL 149 H -0.10 0.35 -0.14 -0.55 8.24 7.80 3krbA1 VAL 149 HA -0.05 0.24 0.77 -0.75 4.13 4.33 3krbA1 VAL 149 HB -0.04 0.02 -0.10 -0.04 2.12 1.96 3krbA1 VAL 149 HG13 -0.20 -0.05 -0.29 -0.04 0.97 0.38 3krbA1 VAL 149 HG23 -0.04 -0.03 -0.38 -0.04 0.95 0.46 3krbA1 LYS 150 H -0.12 0.49 0.17 -0.55 8.42 8.41 3krbA1 LYS 150 HA -0.28 0.10 0.55 -0.75 4.32 3.93 3krbA1 LYS 150 HB2 -0.29 0.15 0.23 -0.04 1.87 1.92 3krbA1 LYS 150 HB3 -0.57 0.00 0.06 -0.04 1.79 1.24 3krbA1 LYS 150 HG2 -0.30 -0.01 -0.02 -0.04 1.46 1.09 3krbA1 LYS 150 HG3 -0.12 0.01 -0.00 -0.04 1.46 1.30 3krbA1 LYS 150 HD2 -0.19 0.04 0.03 -0.04 1.69 1.53 3krbA1 LYS 150 HD3 -0.27 -0.02 -0.00 -0.04 1.68 1.34 3krbA1 LYS 150 HE2 -0.08 -0.02 -0.01 -0.04 2.99 2.84 3krbA1 LYS 150 HE3 -0.30 -0.09 0.08 -0.04 2.99 2.63 3krbA1 HIS 151 H -0.06 0.18 0.01 -0.55 8.41 7.99 3krbA1 HIS 151 HA 0.00 0.16 0.78 -0.75 4.63 4.82 3krbA1 HIS 151 HB2 0.10 0.01 0.07 -0.04 3.26 3.41 3krbA1 HIS 151 HB3 0.10 -0.04 0.10 -0.04 3.20 3.31 3krbA1 HIS 151 HD2 -0.24 0.05 -0.06 -0.04 6.97 6.67 3krbA1 HIS 151 HE1 -0.02 -0.04 0.03 -0.04 7.75 7.67 3krbA1 ILE 152 H 0.16 0.31 0.22 -0.55 8.25 8.38 3krbA1 ILE 152 HA 0.11 0.22 0.95 -0.75 4.18 4.72 3krbA1 ILE 152 HB -0.26 -0.01 0.10 -0.04 1.89 1.67 3krbA1 ILE 152 HG12 -0.05 0.00 -0.04 -0.04 1.49 1.36 3krbA1 ILE 152 HG13 0.11 0.02 -0.14 -0.04 1.21 1.16 3krbA1 ILE 152 HG23 -0.09 0.01 -0.17 -0.04 0.93 0.64 3krbA1 ILE 152 HD13 -0.94 0.01 -0.24 -0.04 0.88 -0.34 3krbA1 GLY 153 H 0.16 0.50 0.35 -0.55 8.43 8.89 3krbA1 GLY 153 HA2 0.29 0.07 0.69 -0.51 4.01 4.55 3krbA1 GLY 153 HA3 0.13 0.04 0.39 -0.51 4.01 4.07 3krbA1 VAL 154 H -0.06 0.71 0.39 -0.55 8.24 8.72 3krbA1 VAL 154 HA -0.16 0.09 1.02 -0.75 4.13 4.33 3krbA1 VAL 154 HB -1.43 -0.01 0.08 -0.04 2.12 0.72 3krbA1 VAL 154 HG13 -0.73 -0.01 -0.15 -0.04 0.97 0.04 3krbA1 VAL 154 HG23 -0.38 0.01 -0.03 -0.04 0.95 0.51 3krbA1 SER 155 H -0.04 0.46 0.20 -0.55 8.46 8.53 3krbA1 SER 155 HA -0.00 0.04 0.80 -0.75 4.49 4.58 3krbA1 SER 155 HB2 -0.07 -0.09 -0.14 -0.04 3.95 3.60 3krbA1 SER 155 HB3 -0.09 0.15 0.12 -0.04 3.93 4.06 3krbA1 ASN 156 H 0.08 0.49 0.24 -0.55 8.53 8.79 3krbA1 ASN 156 HA 0.25 -0.02 0.32 -0.75 4.76 4.56 3krbA1 ASN 156 HB2 -0.23 0.20 0.07 -0.04 2.88 2.88 3krbA1 ASN 156 HB3 0.18 -0.08 0.25 -0.04 2.79 3.10 3krbA1 ASN 156 HD21 -1.11 -0.11 -0.01 -0.04 7.03 5.77 3krbA1 ASN 156 HD22 -1.54 0.49 0.04 -0.04 7.74 6.69 3krbA1 TYR 157 H 0.29 0.04 -0.39 -0.55 8.29 7.68 3krbA1 TYR 157 HA 0.06 0.10 0.74 -0.75 4.56 4.70 3krbA1 TYR 157 HB2 0.00 -0.02 -0.06 -0.04 3.06 2.94 3krbA1 TYR 157 HB3 -0.01 0.05 -0.12 -0.04 2.98 2.87 3krbA1 TYR 157 HD2 -0.02 0.10 -0.33 -0.04 7.15 6.86 3krbA1 TYR 157 HE2 -0.01 0.02 -0.15 -0.04 6.85 6.67 3krbA1 THR 158 H 0.03 0.11 0.15 -0.55 8.28 8.03 3krbA1 THR 158 HA 0.12 0.19 0.70 -0.75 4.39 4.64 3krbA1 THR 158 HB 0.05 -0.01 0.14 -0.04 4.32 4.45 3krbA1 THR 158 HG23 0.17 0.07 -0.00 -0.04 1.22 1.42 3krbA1 VAL 159 H -0.07 0.16 0.12 -0.55 8.24 7.90 3krbA1 VAL 159 HA -0.34 0.11 0.33 -0.75 4.13 3.47 3krbA1 VAL 159 HB -0.25 0.02 0.13 -0.04 2.12 1.97 3krbA1 VAL 159 HG13 -1.00 0.02 -0.14 -0.04 0.97 -0.20 3krbA1 VAL 159 HG23 -0.29 0.02 0.03 -0.04 0.95 0.66 3krbA1 PRO 160 HA -0.09 0.12 0.45 -0.51 4.44 4.41 3krbA1 PRO 160 HB2 -0.04 0.05 -0.05 -0.04 2.28 2.19 3krbA1 PRO 160 HB3 -0.06 0.07 0.07 -0.04 2.02 2.06 3krbA1 PRO 160 HG2 -0.05 0.01 0.01 -0.04 2.03 1.96 3krbA1 PRO 160 HG3 -0.05 0.11 0.03 -0.04 2.03 2.08 3krbA1 PRO 160 HD2 -0.07 -0.01 -0.00 -0.04 3.68 3.56 3krbA1 PRO 160 HD3 -0.12 0.16 0.07 -0.04 3.65 3.72 3krbA1 LEU 161 H -0.04 0.15 -0.28 -0.55 8.37 7.65 3krbA1 LEU 161 HA -0.03 0.05 0.51 -0.75 4.35 4.12 3krbA1 LEU 161 HB2 -0.05 0.05 0.15 -0.04 1.64 1.75 3krbA1 LEU 161 HB3 -0.20 0.00 0.03 -0.04 1.64 1.44 3krbA1 LEU 161 HG -0.11 -0.01 0.08 -0.04 1.64 1.55 3krbA1 LEU 161 HD13 -0.42 -0.02 0.12 -0.04 0.93 0.57 3krbA1 LEU 161 HD23 -0.10 0.00 0.04 -0.04 0.89 0.79 3krbA1 LEU 162 H 0.04 0.55 -0.18 -0.55 8.37 8.23 3krbA1 LEU 162 HA 0.04 0.01 0.35 -0.75 4.35 3.99 3krbA1 LEU 162 HB2 0.15 0.12 0.07 -0.04 1.64 1.94 3krbA1 LEU 162 HB3 0.18 0.06 -0.09 -0.04 1.64 1.75 3krbA1 LEU 162 HG 0.15 -0.02 -0.23 -0.04 1.64 1.50 3krbA1 LEU 162 HD13 0.15 -0.00 -0.23 -0.04 0.93 0.80 3krbA1 LEU 162 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 3krbA1 ALA 163 H 0.02 0.54 -0.07 -0.55 8.40 8.35 3krbA1 ALA 163 HA 0.13 0.09 0.38 -0.75 4.34 4.18 3krbA1 ALA 163 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 3krbA1 ASP 164 H -0.02 0.52 -0.19 -0.55 8.40 8.16 3krbA1 ASP 164 HA -0.02 0.05 0.42 -0.75 4.63 4.32 3krbA1 ASP 164 HB2 0.02 0.07 0.14 -0.04 2.71 2.89 3krbA1 ASP 164 HB3 0.03 0.01 0.12 -0.04 2.70 2.82 3krbA1 LEU 165 H -0.17 0.59 -0.11 -0.55 8.37 8.13 3krbA1 LEU 165 HA -1.22 -0.07 0.39 -0.75 4.35 2.70 3krbA1 LEU 165 HB2 -0.26 -0.05 0.10 -0.04 1.64 1.40 3krbA1 LEU 165 HB3 -0.28 0.17 0.17 -0.04 1.64 1.66 3krbA1 LEU 165 HG -0.67 0.07 -0.18 -0.04 1.64 0.82 3krbA1 LEU 165 HD13 -1.37 -0.03 0.02 -0.04 0.93 -0.50 3krbA1 LEU 165 HD23 -0.88 -0.01 -0.04 -0.04 0.89 -0.08 3krbA1 LEU 166 H -0.20 0.60 -0.19 -0.55 8.37 8.04 3krbA1 LEU 166 HA -0.17 0.00 0.42 -0.75 4.35 3.85 3krbA1 LEU 166 HB2 -0.06 0.13 0.15 -0.04 1.64 1.82 3krbA1 LEU 166 HB3 -0.06 -0.02 0.05 -0.04 1.64 1.57 3krbA1 LEU 166 HG -0.09 0.08 0.05 -0.04 1.64 1.64 3krbA1 LEU 166 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 3krbA1 LEU 166 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.76 3krbA1 ASN 167 H -0.19 0.32 -0.46 -0.55 8.53 7.65 3krbA1 ASN 167 HA -0.02 0.12 0.64 -0.75 4.76 4.74 3krbA1 ASN 167 HB2 -0.02 0.11 0.16 -0.04 2.88 3.08 3krbA1 ASN 167 HB3 0.04 -0.10 0.10 -0.04 2.79 2.79 3krbA1 ASN 167 HD21 0.02 -0.07 -0.04 -0.04 7.03 6.90 3krbA1 ASN 167 HD22 0.02 -0.08 -0.03 -0.04 7.74 7.60 3krbA1 TYR 168 H -0.46 0.28 -0.16 -0.55 8.29 7.40 3krbA1 TYR 168 HA 0.03 0.23 0.68 -0.75 4.56 4.75 3krbA1 TYR 168 HB2 0.05 -0.08 0.13 -0.04 3.06 3.12 3krbA1 TYR 168 HB3 0.03 0.01 -0.04 -0.04 2.98 2.93 3krbA1 TYR 168 HD2 0.06 0.01 -0.24 -0.04 7.15 6.94 3krbA1 TYR 168 HE2 0.03 -0.07 -0.11 -0.04 6.85 6.67 3krbA1 ALA 169 H -0.20 0.48 0.09 -0.55 8.40 8.22 3krbA1 ALA 169 HA 0.35 -0.11 0.38 -0.75 4.34 4.21 3krbA1 ALA 169 HB3 -0.02 0.05 -0.08 -0.04 1.41 1.32 3krbA1 LYS 170 H 0.28 0.02 0.19 -0.55 8.42 8.36 3krbA1 LYS 170 HA 0.10 0.20 0.79 -0.75 4.32 4.66 3krbA1 LYS 170 HB2 0.11 -0.08 0.12 -0.04 1.87 1.98 3krbA1 LYS 170 HB3 0.07 0.01 0.05 -0.04 1.79 1.88 3krbA1 LYS 170 HG2 0.09 0.06 0.01 -0.04 1.46 1.57 3krbA1 LYS 170 HG3 0.14 0.07 0.02 -0.04 1.46 1.65 3krbA1 LYS 170 HD2 0.07 -0.05 0.03 -0.04 1.69 1.70 3krbA1 LYS 170 HD3 0.05 -0.01 0.02 -0.04 1.68 1.70 3krbA1 LYS 170 HE2 0.07 0.04 -0.00 -0.04 2.99 3.06 3krbA1 LYS 170 HE3 0.07 -0.01 0.01 -0.04 2.99 3.02 3krbA1 ILE 171 H 0.26 0.02 0.07 -0.55 8.25 8.05 3krbA1 ILE 171 HA 0.12 0.21 0.81 -0.75 4.18 4.56 3krbA1 ILE 171 HB 0.08 -0.10 0.11 -0.04 1.89 1.94 3krbA1 ILE 171 HG12 0.04 0.12 -0.01 -0.04 1.49 1.59 3krbA1 ILE 171 HG13 0.05 -0.14 -0.20 -0.04 1.21 0.87 3krbA1 ILE 171 HG23 0.09 0.06 -0.04 -0.04 0.93 1.00 3krbA1 ILE 171 HD13 -0.04 0.00 0.02 -0.04 0.88 0.82 3krbA1 LYS 172 H 0.13 0.16 -0.00 -0.55 8.42 8.15 3krbA1 LYS 172 HA 0.12 0.00 0.34 -0.75 4.32 4.02 3krbA1 LYS 172 HB2 0.08 0.00 0.01 -0.04 1.87 1.92 3krbA1 LYS 172 HB3 0.03 0.00 0.02 -0.04 1.79 1.80 3krbA1 LYS 172 HG2 0.06 -0.06 -0.06 -0.04 1.46 1.36 3krbA1 LYS 172 HG3 0.03 0.03 -0.00 -0.04 1.46 1.48 3krbA1 LYS 172 HD2 -0.03 0.02 0.01 -0.04 1.69 1.66 3krbA1 LYS 172 HD3 -0.01 -0.06 -0.08 -0.04 1.68 1.49 3krbA1 LYS 172 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.89 3krbA1 LYS 172 HE3 -0.02 0.17 0.05 -0.04 2.99 3.16 3krbA1 PRO 173 HA 0.37 0.17 0.58 -0.51 4.44 5.05 3krbA1 PRO 173 HB2 -0.07 0.06 -0.01 -0.04 2.28 2.22 3krbA1 PRO 173 HB3 -0.29 -0.08 0.05 -0.04 2.02 1.66 3krbA1 PRO 173 HG2 -0.11 0.10 0.04 -0.04 2.03 2.02 3krbA1 PRO 173 HG3 -0.34 -0.03 0.01 -0.04 2.03 1.62 3krbA1 PRO 173 HD2 -0.11 0.11 0.15 -0.04 3.68 3.79 3krbA1 PRO 173 HD3 -0.39 0.09 0.10 -0.04 3.65 3.42 3krbA1 LEU 174 H 0.19 0.62 0.47 -0.55 8.37 9.10 3krbA1 LEU 174 HA 0.07 0.16 0.54 -0.75 4.35 4.37 3krbA1 LEU 174 HB2 0.08 0.03 0.16 -0.04 1.64 1.86 3krbA1 LEU 174 HB3 0.11 -0.14 0.01 -0.04 1.64 1.57 3krbA1 LEU 174 HG -0.04 -0.07 -0.13 -0.04 1.64 1.35 3krbA1 LEU 174 HD13 -0.51 0.04 0.08 -0.04 0.93 0.51 3krbA1 LEU 174 HD23 -0.21 0.01 -0.07 -0.04 0.89 0.58 3krbA1 VAL 175 H 0.08 0.08 0.06 -0.55 8.24 7.90 3krbA1 VAL 175 HA 0.02 0.31 0.64 -0.75 4.13 4.35 3krbA1 VAL 175 HB -0.02 0.01 -0.40 -0.04 2.12 1.67 3krbA1 VAL 175 HG13 0.05 0.01 -0.35 -0.04 0.97 0.63 3krbA1 VAL 175 HG23 0.05 -0.03 -0.36 -0.04 0.95 0.57 3krbA1 ASN 176 H -0.05 0.76 0.15 -0.55 8.53 8.84 3krbA1 ASN 176 HA -0.06 0.21 0.73 -0.75 4.76 4.88 3krbA1 ASN 176 HB2 -0.04 0.03 -0.07 -0.04 2.88 2.76 3krbA1 ASN 176 HB3 -0.04 0.07 0.10 -0.04 2.79 2.87 3krbA1 ASN 176 HD21 0.10 0.38 -0.03 -0.04 7.03 7.44 3krbA1 ASN 176 HD22 0.04 0.02 -0.12 -0.04 7.74 7.64 3krbA1 GLN 177 H -0.01 0.56 0.32 -0.55 8.47 8.79 3krbA1 GLN 177 HA -0.01 0.23 0.94 -0.75 4.36 4.76 3krbA1 GLN 177 HB2 0.03 0.02 -0.02 -0.04 2.15 2.14 3krbA1 GLN 177 HB3 0.02 -0.05 0.17 -0.04 2.02 2.12 3krbA1 GLN 177 HG2 0.30 -0.07 -0.25 -0.04 2.40 2.34 3krbA1 GLN 177 HG3 0.11 0.11 -0.12 -0.04 2.39 2.45 3krbA1 GLN 177 HE21 0.08 -0.03 -0.17 -0.04 6.97 6.81 3krbA1 GLN 177 HE22 0.09 0.06 -0.17 -0.04 7.69 7.62 3krbA1 ILE 178 H -0.06 0.74 0.40 -0.55 8.25 8.78 3krbA1 ILE 178 HA -0.07 0.05 0.94 -0.75 4.18 4.35 3krbA1 ILE 178 HB -0.13 0.03 0.01 -0.04 1.89 1.76 3krbA1 ILE 178 HG12 -0.09 0.08 -0.14 -0.04 1.49 1.30 3krbA1 ILE 178 HG13 -0.15 0.04 -0.14 -0.04 1.21 0.93 3krbA1 ILE 178 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 3krbA1 ILE 178 HD13 -0.09 0.01 -0.14 -0.04 0.88 0.63 3krbA1 GLU 179 H -0.64 0.10 0.15 -0.55 8.60 7.66 3krbA1 GLU 179 HA -0.79 0.14 0.49 -0.75 4.29 3.37 3krbA1 GLU 179 HB2 -0.51 -0.04 0.12 -0.04 2.09 1.63 3krbA1 GLU 179 HB3 -0.34 -0.00 0.17 -0.04 1.99 1.78 3krbA1 GLU 179 HG2 -0.05 0.11 -0.22 -0.04 2.34 2.13 3krbA1 GLU 179 HG3 0.21 0.06 -0.05 -0.04 2.34 2.52 3krbA1 ILE 180 H 0.04 0.54 0.25 -0.55 8.25 8.53 3krbA1 ILE 180 HA 0.02 0.37 0.85 -0.75 4.18 4.66 3krbA1 ILE 180 HB 0.23 -0.08 0.09 -0.04 1.89 2.09 3krbA1 ILE 180 HG12 -0.04 0.06 -0.22 -0.04 1.49 1.25 3krbA1 ILE 180 HG13 -0.09 -0.10 -0.80 -0.04 1.21 0.18 3krbA1 ILE 180 HG23 0.23 0.02 -0.07 -0.04 0.93 1.08 3krbA1 ILE 180 HD13 -0.13 -0.01 -0.13 -0.04 0.88 0.57 3krbA1 HIS 181 H 0.02 0.50 0.06 -0.55 8.41 8.45 3krbA1 HIS 181 HA 0.52 0.24 0.45 -0.75 4.63 5.09 3krbA1 HIS 181 HB2 0.49 -0.03 0.03 -0.04 3.26 3.72 3krbA1 HIS 181 HB3 0.48 0.22 0.03 -0.04 3.20 3.89 3krbA1 HIS 181 HD2 0.36 0.15 -0.17 -0.04 6.97 7.26 3krbA1 HIS 181 HE1 0.52 0.29 -0.16 -0.04 7.75 8.36 3krbA1 PRO 182 HA -0.79 0.14 0.36 -0.51 4.44 3.64 3krbA1 PRO 182 HB2 -1.99 -0.02 0.01 -0.04 2.28 0.25 3krbA1 PRO 182 HB3 -1.21 0.11 0.13 -0.04 2.02 1.01 3krbA1 PRO 182 HG2 -0.85 -0.01 0.09 -0.04 2.03 1.22 3krbA1 PRO 182 HG3 -1.76 0.09 0.05 -0.04 2.03 0.38 3krbA1 PRO 182 HD2 -0.25 0.05 0.14 -0.04 3.68 3.58 3krbA1 PRO 182 HD3 0.00 0.28 0.20 -0.04 3.65 4.10 3krbA1 TRP 183 H 0.61 0.05 -0.38 -0.55 7.97 7.70 3krbA1 TRP 183 HA 0.16 0.32 0.87 -0.75 4.62 5.21 3krbA1 TRP 183 HB2 0.44 -0.00 0.00 -0.04 3.23 3.63 3krbA1 TRP 183 HB3 0.17 -0.02 0.10 -0.04 3.23 3.44 3krbA1 TRP 183 HD1 0.07 0.23 -0.03 -0.04 7.22 7.45 3krbA1 TRP 183 HE1 0.01 -0.03 -0.08 -0.04 10.20 10.07 3krbA1 TRP 183 HE3 0.05 0.00 -0.08 -0.04 7.59 7.52 3krbA1 TRP 183 HZ2 -0.04 -0.03 -0.07 -0.04 7.44 7.26 3krbA1 TRP 183 HZ3 -0.01 0.02 -0.37 -0.04 7.13 6.73 3krbA1 TRP 183 HH2 -0.06 -0.01 -0.04 -0.04 7.19 7.04 3krbA1 HIS 184 H 0.11 0.42 -0.40 -0.55 8.41 8.00 3krbA1 HIS 184 HA -0.03 0.07 0.55 -0.75 4.63 4.47 3krbA1 HIS 184 HB2 0.02 0.31 -0.23 -0.04 3.26 3.32 3krbA1 HIS 184 HB3 -0.61 -0.07 0.05 -0.04 3.20 2.53 3krbA1 HIS 184 HD2 -0.05 0.03 -0.12 -0.04 6.97 6.79 3krbA1 HIS 184 HE1 -0.24 -0.01 0.02 -0.04 7.75 7.48 3krbA1 PRO 185 HA 0.14 0.14 0.44 -0.51 4.44 4.65 3krbA1 PRO 185 HB2 -0.01 -0.03 -0.00 -0.04 2.28 2.19 3krbA1 PRO 185 HB3 0.14 0.10 0.06 -0.04 2.02 2.28 3krbA1 PRO 185 HG2 -0.48 -0.11 0.06 -0.04 2.03 1.47 3krbA1 PRO 185 HG3 -1.06 0.13 0.05 -0.04 2.03 1.11 3krbA1 PRO 185 HD2 -0.27 0.10 0.02 -0.04 3.68 3.49 3krbA1 PRO 185 HD3 -0.19 0.23 -0.13 -0.04 3.65 3.53 3krbA1 ASN 186 H -0.38 0.08 -0.20 -0.55 8.53 7.49 3krbA1 ASN 186 HA -0.27 -0.04 0.24 -0.75 4.76 3.94 3krbA1 ASN 186 HB2 -0.17 0.26 -0.33 -0.04 2.88 2.59 3krbA1 ASN 186 HB3 -0.10 0.08 0.04 -0.04 2.79 2.77 3krbA1 ASN 186 HD21 -0.02 -0.14 0.01 -0.04 7.03 6.84 3krbA1 ASN 186 HD22 -0.02 0.52 -0.01 -0.04 7.74 8.18 3krbA1 ASP 187 H -0.05 0.07 -0.18 -0.55 8.40 7.70 3krbA1 ASP 187 HA 0.26 0.19 0.13 -0.75 4.63 4.44 3krbA1 ASP 187 HB2 0.05 -0.07 0.07 -0.04 2.71 2.72 3krbA1 ASP 187 HB3 0.18 0.06 -0.05 -0.04 2.70 2.84 3krbA1 ALA 188 H 0.01 0.08 -0.08 -0.55 8.40 7.86 3krbA1 ALA 188 HA 0.07 0.12 0.34 -0.75 4.34 4.11 3krbA1 ALA 188 HB3 0.02 0.02 0.04 -0.04 1.41 1.44 3krbA1 THR 189 H -0.02 0.11 -0.25 -0.55 8.28 7.57 3krbA1 THR 189 HA 0.04 0.03 0.48 -0.75 4.39 4.19 3krbA1 THR 189 HB -0.04 0.13 0.08 -0.04 4.32 4.45 3krbA1 THR 189 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 3krbA1 VAL 190 H -0.12 0.52 -0.03 -0.55 8.24 8.06 3krbA1 VAL 190 HA -0.25 0.04 0.45 -0.75 4.13 3.62 3krbA1 VAL 190 HB -0.66 0.04 0.08 -0.04 2.12 1.54 3krbA1 VAL 190 HG13 -1.60 0.00 -0.14 -0.04 0.97 -0.81 3krbA1 VAL 190 HG23 -0.29 0.05 0.01 -0.04 0.95 0.68 3krbA1 LYS 191 H -0.06 0.60 -0.11 -0.55 8.42 8.30 3krbA1 LYS 191 HA 0.02 0.04 0.40 -0.75 4.32 4.02 3krbA1 LYS 191 HB2 0.25 0.02 0.08 -0.04 1.87 2.18 3krbA1 LYS 191 HB3 0.11 0.03 0.10 -0.04 1.79 1.99 3krbA1 LYS 191 HG2 0.07 -0.00 -0.19 -0.04 1.46 1.30 3krbA1 LYS 191 HG3 0.13 0.00 0.02 -0.04 1.46 1.56 3krbA1 LYS 191 HD2 0.13 -0.01 -0.03 -0.04 1.69 1.74 3krbA1 LYS 191 HD3 0.09 -0.03 -0.04 -0.04 1.68 1.66 3krbA1 LYS 191 HE2 0.06 0.02 -0.02 -0.04 2.99 3.00 3krbA1 LYS 191 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.94 3krbA1 PHE 192 H 0.14 0.50 -0.19 -0.55 8.34 8.24 3krbA1 PHE 192 HA -0.02 -0.00 0.39 -0.75 4.62 4.24 3krbA1 PHE 192 HB2 -0.01 0.02 0.14 -0.04 3.15 3.25 3krbA1 PHE 192 HB3 -0.03 0.05 0.17 -0.04 3.06 3.20 3krbA1 PHE 192 HD2 -0.02 0.02 -0.13 -0.04 7.28 7.11 3krbA1 PHE 192 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.21 3krbA1 PHE 192 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.19 3krbA1 CYS 193 H 0.07 0.55 -0.15 -0.55 8.50 8.42 3krbA1 CYS 193 HA -0.05 -0.05 0.39 -0.75 4.58 4.11 3krbA1 CYS 193 HB2 -0.09 0.09 0.13 -0.04 2.97 3.06 3krbA1 CYS 193 HB3 -0.07 0.22 -0.11 -0.04 2.97 2.97 3krbA1 LEU 194 H -0.11 0.55 -0.07 -0.55 8.37 8.19 3krbA1 LEU 194 HA -0.10 0.13 0.23 -0.75 4.35 3.86 3krbA1 LEU 194 HB2 -0.05 0.00 0.12 -0.04 1.64 1.67 3krbA1 LEU 194 HB3 -0.04 -0.07 0.00 -0.04 1.64 1.49 3krbA1 LEU 194 HG -0.19 0.18 0.05 -0.04 1.64 1.65 3krbA1 LEU 194 HD13 -0.09 -0.04 -0.11 -0.04 0.93 0.65 3krbA1 LEU 194 HD23 -0.10 0.04 -0.09 -0.04 0.89 0.69 3krbA1 ASP 195 H -0.10 0.66 -0.12 -0.55 8.40 8.29 3krbA1 ASP 195 HA -0.07 -0.01 0.37 -0.75 4.63 4.16 3krbA1 ASP 195 HB2 -0.16 0.10 0.09 -0.04 2.71 2.69 3krbA1 ASP 195 HB3 -0.10 -0.08 0.02 -0.04 2.70 2.50 3krbA1 ASN 196 H -0.24 0.43 -0.46 -0.55 8.53 7.72 3krbA1 ASN 196 HA -0.17 0.10 0.77 -0.75 4.76 4.71 3krbA1 ASN 196 HB2 -0.43 0.15 0.12 -0.04 2.88 2.68 3krbA1 ASN 196 HB3 -0.23 -0.07 0.14 -0.04 2.79 2.59 3krbA1 ASN 196 HD21 -0.85 -0.14 -0.05 -0.04 7.03 5.94 3krbA1 ASN 196 HD22 -1.12 0.59 0.08 -0.04 7.74 7.26 3krbA1 GLY 197 H -0.10 0.42 -0.34 -0.55 8.43 7.87 3krbA1 GLY 197 HA2 -0.04 0.00 0.25 -0.51 4.01 3.72 3krbA1 GLY 197 HA3 -0.03 -0.01 0.27 -0.51 4.01 3.74 3krbA1 ILE 198 H -0.08 0.58 -0.16 -0.55 8.25 8.05 3krbA1 ILE 198 HA 0.02 0.25 0.73 -0.75 4.18 4.43 3krbA1 ILE 198 HB -0.05 -0.11 0.04 -0.04 1.89 1.72 3krbA1 ILE 198 HG12 -0.04 0.14 -0.13 -0.04 1.49 1.42 3krbA1 ILE 198 HG13 -0.07 0.13 -0.32 -0.04 1.21 0.91 3krbA1 ILE 198 HG23 -0.03 0.04 -0.30 -0.04 0.93 0.60 3krbA1 ILE 198 HD13 -0.04 -0.06 -0.10 -0.04 0.88 0.64 3krbA1 GLY 199 H 0.10 0.71 0.29 -0.55 8.43 8.98 3krbA1 GLY 199 HA2 -0.14 0.06 0.57 -0.51 4.01 3.98 3krbA1 GLY 199 HA3 -0.04 0.07 0.43 -0.51 4.01 3.97 3krbA1 VAL 200 H -0.15 0.77 0.39 -0.55 8.24 8.70 3krbA1 VAL 200 HA -0.15 0.23 1.00 -0.75 4.13 4.46 3krbA1 VAL 200 HB -0.27 -0.01 0.10 -0.04 2.12 1.90 3krbA1 VAL 200 HG13 -0.42 -0.03 -0.16 -0.04 0.97 0.32 3krbA1 VAL 200 HG23 -0.19 0.01 -0.15 -0.04 0.95 0.58 3krbA1 THR 201 H -0.15 0.44 0.25 -0.55 8.28 8.28 3krbA1 THR 201 HA -0.25 0.28 0.95 -0.75 4.39 4.61 3krbA1 THR 201 HB 0.00 -0.16 0.01 -0.04 4.32 4.13 3krbA1 THR 201 HG23 0.06 -0.00 -0.33 -0.04 1.22 0.91 3krbA1 ALA 202 H -0.31 0.85 0.30 -0.55 8.40 8.69 3krbA1 ALA 202 HA -0.11 0.21 0.82 -0.75 4.34 4.51 3krbA1 ALA 202 HB3 -0.06 0.03 0.17 -0.04 1.41 1.51 3krbA1 TYR 203 H -0.00 0.58 0.25 -0.55 8.29 8.57 3krbA1 TYR 203 HA 0.08 0.15 0.87 -0.75 4.56 4.90 3krbA1 TYR 203 HB2 0.10 -0.10 0.05 -0.04 3.06 3.07 3krbA1 TYR 203 HB3 0.04 0.06 -0.11 -0.04 2.98 2.93 3krbA1 TYR 203 HD2 0.12 0.03 -0.42 -0.04 7.15 6.84 3krbA1 TYR 203 HE2 0.07 0.03 -0.03 -0.04 6.85 6.88 3krbA1 SER 204 H 0.42 0.11 0.09 -0.55 8.46 8.54 3krbA1 SER 204 HA 0.31 -0.03 0.27 -0.75 4.49 4.29 3krbA1 SER 204 HB2 0.61 0.12 0.07 -0.04 3.95 4.71 3krbA1 SER 204 HB3 0.46 -0.08 -0.05 -0.04 3.93 4.22 3krbA1 PRO 205 HA 0.48 0.55 0.29 -0.51 4.44 5.26 3krbA1 PRO 205 HB2 -0.08 0.04 -0.00 -0.04 2.28 2.20 3krbA1 PRO 205 HB3 -0.17 0.15 0.06 -0.04 2.02 2.01 3krbA1 PRO 205 HG2 0.13 -0.03 -0.04 -0.04 2.03 2.06 3krbA1 PRO 205 HG3 0.05 -0.02 -0.09 -0.04 2.03 1.93 3krbA1 PRO 205 HD2 0.17 -0.04 0.02 -0.04 3.68 3.80 3krbA1 PRO 205 HD3 0.18 0.14 -0.07 -0.04 3.65 3.87 3krbA1 MET 206 H 0.25 -0.02 -0.34 -0.55 8.47 7.81 3krbA1 MET 206 HA 0.35 0.24 0.83 -0.75 4.52 5.18 3krbA1 MET 206 HB2 0.20 -0.06 0.05 -0.04 2.15 2.30 3krbA1 MET 206 HB3 0.20 -0.02 0.17 -0.04 2.03 2.33 3krbA1 MET 206 HG2 0.24 0.13 -0.02 -0.04 2.63 2.94 3krbA1 MET 206 HG3 0.22 -0.06 -0.15 -0.04 2.56 2.53 3krbA1 MET 206 HE3 0.14 -0.00 -0.01 -0.04 2.10 2.19 3krbA1 GLY 207 H 0.30 0.67 -0.20 -0.55 8.43 8.65 3krbA1 GLY 207 HA2 -0.38 0.05 0.30 -0.51 4.01 3.48 3krbA1 GLY 207 HA3 -0.18 0.06 0.66 -0.51 4.01 4.04 3krbA1 GLY 208 H 0.07 -0.06 -0.37 -0.55 8.43 7.52 3krbA1 GLY 208 HA2 -0.04 -0.02 0.25 -0.51 4.01 3.70 3krbA1 GLY 208 HA3 0.03 0.06 0.22 -0.51 4.01 3.80 3krbA1 SER 209 H -0.57 0.15 0.08 -0.55 8.46 7.58 3krbA1 SER 209 HA -0.26 0.34 0.74 -0.75 4.49 4.56 3krbA1 SER 209 HB2 -0.26 -0.01 -0.09 -0.04 3.95 3.55 3krbA1 SER 209 HB3 -0.46 -0.03 0.12 -0.04 3.93 3.51 3krbA1 TYR 210 H -0.14 0.71 0.32 -0.55 8.29 8.63 3krbA1 TYR 210 HA -0.10 0.11 0.89 -0.75 4.56 4.71 3krbA1 TYR 210 HB2 -0.32 0.05 -0.04 -0.04 3.06 2.71 3krbA1 TYR 210 HB3 0.12 0.11 -0.04 -0.04 2.98 3.14 3krbA1 TYR 210 HD2 -0.25 0.12 -0.09 -0.04 7.15 6.89 3krbA1 TYR 210 HE2 0.30 -0.02 -0.17 -0.04 6.85 6.91 3krbA1 ALA 211 H 0.13 0.09 0.04 -0.55 8.40 8.12 3krbA1 ALA 211 HA 0.04 0.31 1.75 -0.75 4.34 5.68 3krbA1 ALA 211 HB3 0.06 0.02 -0.10 -0.04 1.41 1.35 3krbA1 THR 219 HA -0.04 -0.10 0.21 -0.75 4.39 3.70 3krbA1 THR 219 HB -0.03 -0.02 0.05 -0.04 4.32 4.27 3krbA1 THR 219 HG23 -0.02 -0.00 -0.13 -0.04 1.22 1.02 3krbA1 GLN 220 H -0.08 0.04 0.05 -0.55 8.47 7.95 3krbA1 GLN 220 HA -0.05 0.09 0.50 -0.75 4.36 4.15 3krbA1 GLN 220 HB2 -0.14 -0.02 -0.02 -0.04 2.15 1.93 3krbA1 GLN 220 HB3 -0.17 -0.04 -0.27 -0.04 2.02 1.50 3krbA1 GLN 220 HG2 -0.11 -0.07 -0.19 -0.04 2.40 1.99 3krbA1 GLN 220 HG3 -0.12 -0.01 -0.07 -0.04 2.39 2.15 3krbA1 GLN 220 HE21 -0.35 -0.01 -0.03 -0.04 6.97 6.54 3krbA1 GLN 220 HE22 -0.18 -0.01 -0.06 -0.04 7.69 7.40 3krbA1 LYS 221 H -0.06 0.74 0.29 -0.55 8.42 8.83 3krbA1 LYS 221 HA -0.08 0.16 0.86 -0.75 4.32 4.51 3krbA1 LYS 221 HB2 -0.06 0.04 -0.02 -0.04 1.87 1.79 3krbA1 LYS 221 HB3 -0.07 -0.06 -0.03 -0.04 1.79 1.59 3krbA1 LYS 221 HG2 -0.02 0.09 -0.26 -0.04 1.46 1.23 3krbA1 LYS 221 HG3 -0.02 -0.02 -0.10 -0.04 1.46 1.27 3krbA1 LYS 221 HD2 -0.04 -0.06 -0.08 -0.04 1.69 1.47 3krbA1 LYS 221 HD3 -0.04 0.13 -0.36 -0.04 1.68 1.37 3krbA1 LYS 221 HE2 -0.02 0.13 -0.21 -0.04 2.99 2.84 3krbA1 LYS 221 HE3 -0.02 -0.04 -0.11 -0.04 2.99 2.78 3krbA1 ASN 222 H -0.09 0.21 0.08 -0.55 8.53 8.18 3krbA1 ASN 222 HA -0.19 0.43 0.96 -0.75 4.76 5.22 3krbA1 ASN 222 HB2 -0.05 -0.04 0.21 -0.04 2.88 2.95 3krbA1 ASN 222 HB3 -0.05 -0.02 0.08 -0.04 2.79 2.76 3krbA1 ASN 222 HD21 -0.12 -0.05 -0.13 -0.04 7.03 6.69 3krbA1 ASN 222 HD22 -0.09 0.15 -0.06 -0.04 7.74 7.70 3krbA1 VAL 223 H -0.38 0.37 0.03 -0.55 8.24 7.71 3krbA1 VAL 223 HA -0.27 0.07 0.25 -0.75 4.13 3.43 3krbA1 VAL 223 HB -0.35 0.08 0.05 -0.04 2.12 1.86 3krbA1 VAL 223 HG13 -1.13 0.03 0.01 -0.04 0.97 -0.16 3krbA1 VAL 223 HG23 -0.80 0.00 -0.05 -0.04 0.95 0.06 3krbA1 ILE 224 H -0.28 0.16 -0.32 -0.55 8.25 7.26 3krbA1 ILE 224 HA 0.11 0.04 0.34 -0.75 4.18 3.91 3krbA1 ILE 224 HB 0.11 0.27 0.14 -0.04 1.89 2.36 3krbA1 ILE 224 HG12 -0.12 -0.05 -0.10 -0.04 1.49 1.19 3krbA1 ILE 224 HG13 0.25 -0.03 0.07 -0.04 1.21 1.46 3krbA1 ILE 224 HG23 -0.09 -0.02 -0.08 -0.04 0.93 0.70 3krbA1 ILE 224 HD13 -0.11 0.02 -0.14 -0.04 0.88 0.61 3krbA1 LEU 225 H -0.07 0.43 -0.28 -0.55 8.37 7.91 3krbA1 LEU 225 HA 0.01 0.05 0.44 -0.75 4.35 4.10 3krbA1 LEU 225 HB2 -0.03 0.11 0.05 -0.04 1.64 1.73 3krbA1 LEU 225 HB3 0.01 0.00 0.08 -0.04 1.64 1.69 3krbA1 LEU 225 HG 0.01 -0.04 0.06 -0.04 1.64 1.63 3krbA1 LEU 225 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 3krbA1 LEU 225 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.93 3krbA1 GLU 226 H -0.05 0.38 -0.30 -0.55 8.60 8.09 3krbA1 GLU 226 HA 0.00 0.15 0.76 -0.75 4.29 4.45 3krbA1 GLU 226 HB2 -0.04 0.12 0.05 -0.04 2.09 2.18 3krbA1 GLU 226 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.03 3krbA1 GLU 226 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.27 3krbA1 GLU 226 HG3 -0.04 -0.05 -0.10 -0.04 2.34 2.11 3krbA1 CYS 227 H 0.07 0.41 -0.29 -0.55 8.50 8.14 3krbA1 CYS 227 HA 0.13 0.09 0.55 -0.75 4.58 4.61 3krbA1 CYS 227 HB2 0.45 0.11 0.08 -0.04 2.97 3.57 3krbA1 CYS 227 HB3 0.20 0.08 0.24 -0.04 2.97 3.45 3krbA1 LYS 228 H 0.05 0.29 0.25 -0.55 8.42 8.46 3krbA1 LYS 228 HA 0.02 0.12 0.49 -0.75 4.32 4.20 3krbA1 LYS 228 HB2 0.02 0.00 0.12 -0.04 1.87 1.97 3krbA1 LYS 228 HB3 0.01 0.01 0.04 -0.04 1.79 1.82 3krbA1 LYS 228 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 3krbA1 LYS 228 HG3 0.03 0.13 0.07 -0.04 1.46 1.64 3krbA1 LYS 228 HD2 0.02 -0.00 0.05 -0.04 1.69 1.71 3krbA1 LYS 228 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3krbA1 LYS 228 HE2 0.02 0.04 0.04 -0.04 2.99 3.04 3krbA1 LYS 228 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 3krbA1 THR 229 H 0.02 0.10 -0.12 -0.55 8.28 7.73 3krbA1 THR 229 HA -0.02 0.13 0.41 -0.75 4.39 4.16 3krbA1 THR 229 HB -0.06 -0.05 0.07 -0.04 4.32 4.24 3krbA1 THR 229 HG23 -0.09 0.05 -0.27 -0.04 1.22 0.88 3krbA1 LEU 230 H -0.01 0.10 -0.09 -0.55 8.37 7.82 3krbA1 LEU 230 HA -0.05 0.08 0.50 -0.75 4.35 4.13 3krbA1 LEU 230 HB2 0.03 0.10 0.12 -0.04 1.64 1.85 3krbA1 LEU 230 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.65 3krbA1 LEU 230 HG -0.15 -0.06 0.05 -0.04 1.64 1.44 3krbA1 LEU 230 HD13 -0.06 0.02 0.04 -0.04 0.93 0.89 3krbA1 LEU 230 HD23 -0.18 0.02 -0.02 -0.04 0.89 0.66 3krbA1 LYS 231 H 0.02 0.39 -0.30 -0.55 8.42 7.97 3krbA1 LYS 231 HA 0.02 -0.00 0.38 -0.75 4.32 3.97 3krbA1 LYS 231 HB2 0.02 0.08 0.09 -0.04 1.87 2.02 3krbA1 LYS 231 HB3 0.02 0.05 0.12 -0.04 1.79 1.93 3krbA1 LYS 231 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 3krbA1 LYS 231 HG3 0.02 -0.00 -0.18 -0.04 1.46 1.26 3krbA1 LYS 231 HD2 0.03 -0.06 0.08 -0.04 1.69 1.69 3krbA1 LYS 231 HD3 0.04 -0.02 0.04 -0.04 1.68 1.69 3krbA1 LYS 231 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 3krbA1 LYS 231 HE3 0.03 0.01 0.00 -0.04 2.99 3.00 3krbA1 ALA 232 H 0.01 0.55 -0.18 -0.55 8.40 8.23 3krbA1 ALA 232 HA 0.01 0.03 0.44 -0.75 4.34 4.06 3krbA1 ALA 232 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 3krbA1 ILE 233 H -0.01 0.45 -0.20 -0.55 8.25 7.94 3krbA1 ILE 233 HA 0.00 0.03 0.33 -0.75 4.18 3.78 3krbA1 ILE 233 HB -0.01 0.06 0.13 -0.04 1.89 2.03 3krbA1 ILE 233 HG12 -0.01 -0.07 0.01 -0.04 1.49 1.39 3krbA1 ILE 233 HG13 -0.02 0.08 0.06 -0.04 1.21 1.28 3krbA1 ILE 233 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 3krbA1 ILE 233 HD13 -0.04 -0.03 -0.04 -0.04 0.88 0.74 3krbA1 ALA 234 H 0.01 0.50 -0.23 -0.55 8.40 8.14 3krbA1 ALA 234 HA 0.03 -0.01 0.15 -0.75 4.34 3.75 3krbA1 ALA 234 HB3 0.04 0.03 -0.34 -0.04 1.41 1.10 3krbA1 ASP 235 H 0.02 0.65 -0.15 -0.55 8.40 8.37 3krbA1 ASP 235 HA 0.02 0.04 0.43 -0.75 4.63 4.38 3krbA1 ASP 235 HB2 0.01 0.09 0.17 -0.04 2.71 2.94 3krbA1 ASP 235 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.62 3krbA1 ALA 236 H 0.01 0.48 -0.19 -0.55 8.40 8.15 3krbA1 ALA 236 HA 0.01 0.02 0.42 -0.75 4.34 4.03 3krbA1 ALA 236 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 3krbA1 LYS 237 H 0.02 0.28 -0.48 -0.55 8.42 7.69 3krbA1 LYS 237 HA 0.01 0.16 0.86 -0.75 4.32 4.60 3krbA1 LYS 237 HB2 0.02 -0.00 0.03 -0.04 1.87 1.88 3krbA1 LYS 237 HB3 0.02 -0.04 0.12 -0.04 1.79 1.84 3krbA1 LYS 237 HG2 0.01 0.04 -0.13 -0.04 1.46 1.35 3krbA1 LYS 237 HG3 0.01 0.09 -0.10 -0.04 1.46 1.42 3krbA1 LYS 237 HD2 0.02 -0.09 -0.07 -0.04 1.69 1.50 3krbA1 LYS 237 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 3krbA1 LYS 237 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 3krbA1 LYS 237 HE3 0.01 -0.08 -0.00 -0.04 2.99 2.87 3krbA1 GLY 238 H 0.02 0.35 -0.16 -0.55 8.43 8.10 3krbA1 GLY 238 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 3krbA1 GLY 238 HA3 0.02 0.01 0.33 -0.51 4.01 3.86 3krbA1 THR 239 H 0.03 0.52 -0.06 -0.55 8.28 8.22 3krbA1 THR 239 HA 0.05 0.18 0.74 -0.75 4.39 4.60 3krbA1 THR 239 HB 0.04 0.18 -0.26 -0.04 4.32 4.24 3krbA1 THR 239 HG23 0.05 0.01 -0.16 -0.04 1.22 1.08 3krbA1 SER 240 H 0.08 0.13 0.12 -0.55 8.46 8.24 3krbA1 SER 240 HA 0.11 0.30 0.78 -0.75 4.49 4.92 3krbA1 SER 240 HB2 0.30 -0.03 0.09 -0.04 3.95 4.27 3krbA1 SER 240 HB3 0.12 0.14 0.01 -0.04 3.93 4.16 3krbA1 PRO 241 HA 0.02 0.16 0.47 -0.51 4.44 4.58 3krbA1 PRO 241 HB2 -0.14 0.04 -0.06 -0.04 2.28 2.09 3krbA1 PRO 241 HB3 -0.01 0.02 -0.15 -0.04 2.02 1.84 3krbA1 PRO 241 HG2 -0.08 -0.00 0.05 -0.04 2.03 1.95 3krbA1 PRO 241 HG3 0.02 0.13 0.04 -0.04 2.03 2.18 3krbA1 PRO 241 HD2 0.19 0.09 0.23 -0.04 3.68 4.15 3krbA1 PRO 241 HD3 0.07 0.25 0.15 -0.04 3.65 4.08 3krbA1 HIS 242 H 0.19 0.13 -0.24 -0.55 8.41 7.95 3krbA1 HIS 242 HA 0.13 0.08 0.35 -0.75 4.63 4.43 3krbA1 HIS 242 HB2 0.09 -0.01 0.03 -0.04 3.26 3.33 3krbA1 HIS 242 HB3 0.11 0.06 -0.01 -0.04 3.20 3.32 3krbA1 HIS 242 HD2 0.07 0.01 -0.00 -0.04 6.97 7.00 3krbA1 HIS 242 HE1 0.04 0.06 -0.01 -0.04 7.75 7.79 3krbA1 CYS 243 H 0.19 0.05 -0.18 -0.55 8.50 8.01 3krbA1 CYS 243 HA 0.14 0.11 0.50 -0.75 4.58 4.58 3krbA1 CYS 243 HB2 0.10 -0.08 0.10 -0.04 2.97 3.04 3krbA1 CYS 243 HB3 0.08 0.10 -0.05 -0.04 2.97 3.06 3krbA1 VAL 244 H 0.09 0.38 -0.26 -0.55 8.24 7.90 3krbA1 VAL 244 HA 0.09 0.07 0.41 -0.75 4.13 3.95 3krbA1 VAL 244 HB 0.03 0.04 0.16 -0.04 2.12 2.32 3krbA1 VAL 244 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.80 3krbA1 VAL 244 HG23 0.04 0.04 -0.13 -0.04 0.95 0.86 3krbA1 ALA 245 H 0.10 0.64 -0.05 -0.55 8.40 8.54 3krbA1 ALA 245 HA 0.11 -0.03 0.43 -0.75 4.34 4.10 3krbA1 ALA 245 HB3 0.17 0.03 0.16 -0.04 1.41 1.73 3krbA1 LEU 246 H 0.23 0.49 -0.12 -0.55 8.37 8.43 3krbA1 LEU 246 HA 0.37 0.01 0.41 -0.75 4.35 4.38 3krbA1 LEU 246 HB2 0.16 0.07 0.17 -0.04 1.64 2.00 3krbA1 LEU 246 HB3 0.15 0.02 0.02 -0.04 1.64 1.80 3krbA1 LEU 246 HG 0.22 0.07 0.05 -0.04 1.64 1.95 3krbA1 LEU 246 HD13 0.19 -0.02 -0.05 -0.04 0.93 1.01 3krbA1 LEU 246 HD23 0.14 -0.02 -0.03 -0.04 0.89 0.93 3krbA1 ALA 247 H 0.17 0.61 -0.10 -0.55 8.40 8.54 3krbA1 ALA 247 HA 0.09 0.06 0.46 -0.75 4.34 4.20 3krbA1 ALA 247 HB3 0.08 0.04 0.10 -0.04 1.41 1.59 3krbA1 TRP 248 H 0.35 0.53 -0.24 -0.55 7.97 8.06 3krbA1 TRP 248 HA -0.05 -0.03 0.39 -0.75 4.62 4.18 3krbA1 TRP 248 HB2 -0.05 -0.06 0.06 -0.04 3.23 3.13 3krbA1 TRP 248 HB3 -0.03 0.24 0.21 -0.04 3.23 3.61 3krbA1 TRP 248 HD1 -0.11 -0.05 -0.00 -0.04 7.22 7.01 3krbA1 TRP 248 HE1 -0.15 0.00 -0.08 -0.04 10.20 9.93 3krbA1 TRP 248 HE3 -0.33 0.24 0.03 -0.04 7.59 7.49 3krbA1 TRP 248 HZ2 -0.16 -0.01 -0.09 -0.04 7.44 7.13 3krbA1 TRP 248 HZ3 -0.63 -0.01 -0.18 -0.04 7.13 6.27 3krbA1 TRP 248 HH2 -0.16 0.02 -0.32 -0.04 7.19 6.69 3krbA1 HIS 249 H 0.40 0.45 -0.12 -0.55 8.41 8.59 3krbA1 HIS 249 HA -0.58 -0.05 0.28 -0.75 4.63 3.53 3krbA1 HIS 249 HB2 0.17 0.23 0.17 -0.04 3.26 3.79 3krbA1 HIS 249 HB3 0.25 0.01 -0.12 -0.04 3.20 3.30 3krbA1 HIS 249 HD2 0.44 0.16 -0.09 -0.04 6.97 7.44 3krbA1 HIS 249 HE1 0.35 0.13 -0.24 -0.04 7.75 7.96 3krbA1 VAL 250 H 0.10 0.39 -0.25 -0.55 8.24 7.92 3krbA1 VAL 250 HA -0.02 0.16 0.33 -0.75 4.13 3.85 3krbA1 VAL 250 HB 0.02 -0.02 0.04 -0.04 2.12 2.13 3krbA1 VAL 250 HG13 0.12 0.01 -0.03 -0.04 0.97 1.03 3krbA1 VAL 250 HG23 0.04 0.03 0.00 -0.04 0.95 0.98 3krbA1 LYS 251 H -0.09 0.50 -0.17 -0.55 8.42 8.10 3krbA1 LYS 251 HA -0.11 0.08 0.67 -0.75 4.32 4.21 3krbA1 LYS 251 HB2 -0.05 0.02 0.07 -0.04 1.87 1.87 3krbA1 LYS 251 HB3 -0.10 0.02 0.09 -0.04 1.79 1.75 3krbA1 LYS 251 HG2 -0.13 -0.02 -0.22 -0.04 1.46 1.04 3krbA1 LYS 251 HG3 -0.09 -0.01 0.03 -0.04 1.46 1.35 3krbA1 LYS 251 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 3krbA1 LYS 251 HD3 -0.02 -0.08 -0.11 -0.04 1.68 1.43 3krbA1 LYS 251 HE2 -0.03 -0.04 -0.25 -0.04 2.99 2.63 3krbA1 LYS 251 HE3 -0.07 -0.04 -0.11 -0.04 2.99 2.73 3krbA1 LYS 252 H -0.46 0.61 -0.11 -0.55 8.42 7.90 3krbA1 LYS 252 HA -0.54 -0.05 0.35 -0.75 4.32 3.32 3krbA1 LYS 252 HB2 -1.04 -0.02 0.08 -0.04 1.87 0.86 3krbA1 LYS 252 HB3 -1.02 0.09 0.11 -0.04 1.79 0.93 3krbA1 LYS 252 HG2 -2.02 0.00 -0.24 -0.04 1.46 -0.84 3krbA1 LYS 252 HG3 -0.86 -0.06 0.01 -0.04 1.46 0.50 3krbA1 LYS 252 HD2 -0.68 -0.03 -0.05 -0.04 1.69 0.88 3krbA1 LYS 252 HD3 -0.86 0.02 -0.08 -0.04 1.68 0.72 3krbA1 LYS 252 HE2 -0.71 0.00 -0.06 -0.04 2.99 2.18 3krbA1 LYS 252 HE3 -0.33 -0.03 -0.03 -0.04 2.99 2.56 3krbA1 TRP 253 H -0.40 0.59 -0.19 -0.55 7.97 7.42 3krbA1 TRP 253 HA -0.31 0.07 0.76 -0.75 4.62 4.39 3krbA1 TRP 253 HB2 -1.33 0.11 0.16 -0.04 3.23 2.13 3krbA1 TRP 253 HB3 -0.51 -0.05 0.04 -0.04 3.23 2.66 3krbA1 TRP 253 HD1 -0.96 0.08 -0.01 -0.04 7.22 6.29 3krbA1 TRP 253 HE1 -0.35 -0.02 -0.07 -0.04 10.20 9.73 3krbA1 TRP 253 HE3 -0.16 0.03 -0.06 -0.04 7.59 7.36 3krbA1 TRP 253 HZ2 -0.12 -0.09 -0.05 -0.04 7.44 7.14 3krbA1 TRP 253 HZ3 -0.08 -0.01 -0.07 -0.04 7.13 6.93 3krbA1 TRP 253 HH2 -0.07 -0.04 -0.02 -0.04 7.19 7.02 3krbA1 ASN 254 H -0.11 0.19 -0.17 -0.55 8.53 7.89 3krbA1 ASN 254 HA -0.05 0.29 0.42 -0.75 4.76 4.66 3krbA1 ASN 254 HB2 -0.11 0.19 0.05 -0.04 2.88 2.97 3krbA1 ASN 254 HB3 -0.08 -0.09 0.19 -0.04 2.79 2.77 3krbA1 ASN 254 HD21 -0.04 -0.05 0.03 -0.04 7.03 6.93 3krbA1 ASN 254 HD22 -0.06 -0.03 0.07 -0.04 7.74 7.68 3krbA1 THR 255 H 0.01 0.67 0.21 -0.55 8.28 8.62 3krbA1 THR 255 HA -0.03 0.13 0.80 -0.75 4.39 4.54 3krbA1 THR 255 HB -0.01 0.09 -0.13 -0.04 4.32 4.23 3krbA1 THR 255 HG23 0.05 -0.02 -0.19 -0.04 1.22 1.02 3krbA1 SER 256 H -0.05 0.16 0.14 -0.55 8.46 8.16 3krbA1 SER 256 HA -0.02 0.16 0.56 -0.75 4.49 4.44 3krbA1 SER 256 HB2 -0.01 0.04 0.12 -0.04 3.95 4.05 3krbA1 SER 256 HB3 -0.02 -0.01 0.14 -0.04 3.93 4.00 3krbA1 MET 257 H -0.17 -0.03 -0.43 -0.55 8.47 7.29 3krbA1 MET 257 HA -0.59 0.15 0.55 -0.75 4.52 3.87 3krbA1 MET 257 HB2 -0.24 -0.02 -0.05 -0.04 2.15 1.81 3krbA1 MET 257 HB3 -0.40 -0.03 0.07 -0.04 2.03 1.63 3krbA1 MET 257 HG2 -1.68 0.06 -0.07 -0.04 2.63 0.90 3krbA1 MET 257 HG3 -0.50 -0.12 -0.08 -0.04 2.56 1.82 3krbA1 MET 257 HE3 -0.17 0.02 -0.32 -0.04 2.10 1.59 3krbA1 TYR 258 H 0.03 0.46 -0.30 -0.55 8.29 7.93 3krbA1 TYR 258 HA -0.12 0.31 1.08 -0.75 4.56 5.07 3krbA1 TYR 258 HB2 -0.12 -0.13 -0.02 -0.04 3.06 2.75 3krbA1 TYR 258 HB3 -0.01 0.18 0.17 -0.04 2.98 3.28 3krbA1 TYR 258 HD2 -0.24 -0.01 -0.25 -0.04 7.15 6.61 3krbA1 TYR 258 HE2 -0.30 -0.08 -0.12 -0.04 6.85 6.30 3krbA1 SER 259 H -0.30 0.43 0.37 -0.55 8.46 8.41 3krbA1 SER 259 HA 0.08 0.26 1.01 -0.75 4.49 5.10 3krbA1 SER 259 HB2 0.14 0.17 0.01 -0.04 3.95 4.23 3krbA1 SER 259 HB3 -0.01 0.15 -0.34 -0.04 3.93 3.68 3krbA1 VAL 260 H 0.06 0.79 0.43 -0.55 8.24 8.97 3krbA1 VAL 260 HA -0.08 0.12 0.98 -0.75 4.13 4.39 3krbA1 VAL 260 HB -0.09 -0.11 0.12 -0.04 2.12 2.00 3krbA1 VAL 260 HG13 -0.11 0.01 -0.07 -0.04 0.97 0.76 3krbA1 VAL 260 HG23 0.08 0.05 0.11 -0.04 0.95 1.14 3krbA1 ILE 261 H 0.01 0.34 0.10 -0.55 8.25 8.15 3krbA1 ILE 261 HA -0.02 0.28 0.50 -0.75 4.18 4.18 3krbA1 ILE 261 HB -0.04 -0.10 -0.15 -0.04 1.89 1.56 3krbA1 ILE 261 HG12 0.05 0.21 -0.20 -0.04 1.49 1.51 3krbA1 ILE 261 HG13 0.08 -0.14 0.06 -0.04 1.21 1.17 3krbA1 ILE 261 HG23 -0.22 -0.00 -0.40 -0.04 0.93 0.26 3krbA1 ILE 261 HD13 0.10 -0.02 -0.17 -0.04 0.88 0.74 3krbA1 PRO 262 HA 0.07 -0.14 0.46 -0.51 4.44 4.32 3krbA1 PRO 262 HB2 0.17 0.02 -0.09 -0.04 2.28 2.34 3krbA1 PRO 262 HB3 0.16 -0.04 0.05 -0.04 2.02 2.15 3krbA1 PRO 262 HG2 0.32 0.17 0.12 -0.04 2.03 2.60 3krbA1 PRO 262 HG3 0.23 0.06 0.02 -0.04 2.03 2.29 3krbA1 PRO 262 HD2 0.13 0.43 -0.17 -0.04 3.68 4.03 3krbA1 PRO 262 HD3 0.09 0.02 -0.10 -0.04 3.65 3.61 3krbA1 LYS 263 H -0.02 0.05 0.23 -0.55 8.42 8.13 3krbA1 LYS 263 HA -0.50 0.27 1.00 -0.75 4.32 4.33 3krbA1 LYS 263 HB2 -0.19 -0.11 -0.05 -0.04 1.87 1.48 3krbA1 LYS 263 HB3 -0.11 -0.09 0.09 -0.04 1.79 1.64 3krbA1 LYS 263 HG2 -0.30 0.16 -0.21 -0.04 1.46 1.07 3krbA1 LYS 263 HG3 -0.21 -0.09 -0.37 -0.04 1.46 0.75 3krbA1 LYS 263 HD2 -0.19 -0.02 -0.16 -0.04 1.69 1.28 3krbA1 LYS 263 HD3 -0.14 -0.09 -0.57 -0.04 1.68 0.84 3krbA1 LYS 263 HE2 -0.15 -0.01 -0.36 -0.04 2.99 2.42 3krbA1 LYS 263 HE3 -0.21 0.23 -0.32 -0.04 2.99 2.65 3krbA1 SER 264 H -0.19 0.45 0.17 -0.55 8.46 8.35 3krbA1 SER 264 HA -0.05 0.07 0.28 -0.75 4.49 4.04 3krbA1 SER 264 HB2 0.03 0.12 -0.02 -0.04 3.95 4.04 3krbA1 SER 264 HB3 0.12 0.07 -0.07 -0.04 3.93 4.01 3krbA1 GLN 265 H -0.04 0.17 0.04 -0.55 8.47 8.09 3krbA1 GLN 265 HA 0.05 0.25 0.80 -0.75 4.36 4.71 3krbA1 GLN 265 HB2 -0.03 0.02 0.11 -0.04 2.15 2.21 3krbA1 GLN 265 HB3 -0.06 0.02 -0.02 -0.04 2.02 1.92 3krbA1 GLN 265 HG2 -0.06 -0.06 -0.01 -0.04 2.40 2.22 3krbA1 GLN 265 HG3 -0.05 0.01 -0.11 -0.04 2.39 2.20 3krbA1 GLN 265 HE21 -0.08 0.04 0.04 -0.04 6.97 6.93 3krbA1 GLN 265 HE22 -0.06 -0.01 0.00 -0.04 7.69 7.58 3krbA1 THR 266 H 0.01 0.04 -0.20 -0.55 8.28 7.58 3krbA1 THR 266 HA -0.01 0.29 0.76 -0.75 4.39 4.67 3krbA1 THR 266 HB -0.01 -0.10 0.16 -0.04 4.32 4.33 3krbA1 THR 266 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.10 3krbA1 PRO 267 HA -0.00 0.10 0.23 -0.51 4.44 4.26 3krbA1 PRO 267 HB2 -0.01 -0.00 0.08 -0.04 2.28 2.31 3krbA1 PRO 267 HB3 -0.02 0.11 0.05 -0.04 2.02 2.12 3krbA1 PRO 267 HG2 -0.01 0.07 0.06 -0.04 2.03 2.10 3krbA1 PRO 267 HG3 -0.02 0.10 -0.04 -0.04 2.03 2.03 3krbA1 PRO 267 HD2 -0.01 0.08 0.21 -0.04 3.68 3.91 3krbA1 PRO 267 HD3 -0.01 0.37 0.18 -0.04 3.65 4.15 3krbA1 ALA 268 H 0.00 0.12 -0.15 -0.55 8.40 7.83 3krbA1 ALA 268 HA 0.02 0.13 0.41 -0.75 4.34 4.14 3krbA1 ALA 268 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 3krbA1 ARG 269 H 0.01 0.16 -0.24 -0.55 8.46 7.84 3krbA1 ARG 269 HA 0.01 0.05 0.49 -0.75 4.34 4.14 3krbA1 ARG 269 HB2 0.00 0.05 0.13 -0.04 1.90 2.04 3krbA1 ARG 269 HB3 -0.03 0.01 0.01 -0.04 1.80 1.75 3krbA1 ARG 269 HG2 -0.08 0.02 -0.00 -0.04 1.67 1.57 3krbA1 ARG 269 HG3 -0.03 -0.05 -0.01 -0.04 1.67 1.53 3krbA1 ARG 269 HD2 -0.04 -0.06 0.04 -0.04 3.22 3.11 3krbA1 ARG 269 HD3 -0.10 0.02 0.01 -0.04 3.22 3.11 3krbA1 ILE 270 H 0.06 0.46 -0.13 -0.55 8.25 8.10 3krbA1 ILE 270 HA 0.21 0.02 0.32 -0.75 4.18 3.98 3krbA1 ILE 270 HB 0.02 0.11 0.05 -0.04 1.89 2.02 3krbA1 ILE 270 HG12 0.31 0.04 -0.04 -0.04 1.49 1.75 3krbA1 ILE 270 HG13 0.10 -0.08 -0.19 -0.04 1.21 1.00 3krbA1 ILE 270 HG23 -0.23 0.03 -0.19 -0.04 0.93 0.50 3krbA1 ILE 270 HD13 0.03 0.03 -0.22 -0.04 0.88 0.67 3krbA1 GLU 271 H 0.07 0.45 -0.19 -0.55 8.60 8.38 3krbA1 GLU 271 HA 0.13 0.11 0.43 -0.75 4.29 4.21 3krbA1 GLU 271 HB2 0.05 0.04 0.12 -0.04 2.09 2.27 3krbA1 GLU 271 HB3 0.06 0.01 0.00 -0.04 1.99 2.02 3krbA1 GLU 271 HG2 0.01 0.05 -0.01 -0.04 2.34 2.36 3krbA1 GLU 271 HG3 0.02 0.11 0.04 -0.04 2.34 2.47 3krbA1 ALA 272 H 0.09 0.44 -0.12 -0.55 8.40 8.26 3krbA1 ALA 272 HA 0.09 0.07 0.40 -0.75 4.34 4.14 3krbA1 ALA 272 HB3 0.05 -0.02 0.11 -0.04 1.41 1.51 3krbA1 ASN 273 H 0.17 0.69 -0.19 -0.55 8.53 8.66 3krbA1 ASN 273 HA 0.15 -0.10 0.24 -0.75 4.76 4.30 3krbA1 ASN 273 HB2 0.33 0.19 0.05 -0.04 2.88 3.40 3krbA1 ASN 273 HB3 0.26 -0.03 -0.03 -0.04 2.79 2.95 3krbA1 ASN 273 HD21 0.09 -0.11 -0.16 -0.04 7.03 6.82 3krbA1 ASN 273 HD22 0.20 0.05 -0.21 -0.04 7.74 7.74 3krbA1 PHE 274 H 0.29 0.34 -0.46 -0.55 8.34 7.96 3krbA1 PHE 274 HA -0.20 0.02 0.31 -0.75 4.62 4.00 3krbA1 PHE 274 HB2 -0.14 0.06 0.10 -0.04 3.15 3.13 3krbA1 PHE 274 HB3 -0.05 0.16 0.07 -0.04 3.06 3.19 3krbA1 PHE 274 HD2 -0.73 -0.02 -0.06 -0.04 7.28 6.42 3krbA1 PHE 274 HE2 -0.18 0.01 -0.10 -0.04 7.38 7.07 3krbA1 PHE 274 HZ -0.08 0.08 -0.06 -0.04 7.32 7.22 3krbA1 LYS 275 H 0.08 0.40 -0.43 -0.55 8.42 7.92 3krbA1 LYS 275 HA -0.12 0.13 0.64 -0.75 4.32 4.22 3krbA1 LYS 275 HB2 0.04 0.12 0.12 -0.04 1.87 2.12 3krbA1 LYS 275 HB3 0.01 -0.07 0.16 -0.04 1.79 1.85 3krbA1 LYS 275 HG2 0.05 0.02 -0.03 -0.04 1.46 1.45 3krbA1 LYS 275 HG3 0.10 0.13 0.01 -0.04 1.46 1.66 3krbA1 LYS 275 HD2 0.05 -0.03 0.02 -0.04 1.69 1.69 3krbA1 LYS 275 HD3 0.04 -0.03 0.03 -0.04 1.68 1.67 3krbA1 LYS 275 HE2 0.09 0.05 -0.02 -0.04 2.99 3.06 3krbA1 LYS 275 HE3 0.05 -0.05 -0.01 -0.04 2.99 2.94 3krbA1 CYS 276 H -0.03 0.55 -0.38 -0.55 8.50 8.08 3krbA1 CYS 276 HA 0.03 -0.04 0.39 -0.75 4.58 4.21 3krbA1 CYS 276 HB2 0.08 -0.03 0.12 -0.04 2.97 3.09 3krbA1 CYS 276 HB3 0.08 -0.03 0.19 -0.04 2.97 3.17 3krbA1 THR 277 H -0.15 0.24 -0.32 -0.55 8.28 7.50 3krbA1 THR 277 HA -0.04 0.10 0.39 -0.75 4.39 4.08 3krbA1 THR 277 HB -0.09 0.00 0.06 -0.04 4.32 4.25 3krbA1 THR 277 HG23 -0.13 -0.00 0.01 -0.04 1.22 1.05 3krbA1 GLU 278 H -0.05 0.36 -0.40 -0.55 8.60 7.97 3krbA1 GLU 278 HA -0.02 0.11 0.67 -0.75 4.29 4.29 3krbA1 GLU 278 HB2 -0.01 0.12 0.06 -0.04 2.09 2.21 3krbA1 GLU 278 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.95 3krbA1 GLU 278 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.24 3krbA1 GLU 278 HG3 -0.06 -0.02 0.00 -0.04 2.34 2.21 3krbA1 VAL 279 H 0.00 0.27 -0.19 -0.55 8.24 7.77 3krbA1 VAL 279 HA 0.02 0.02 0.41 -0.75 4.13 3.83 3krbA1 VAL 279 HB 0.04 0.12 0.08 -0.04 2.12 2.32 3krbA1 VAL 279 HG13 0.04 -0.04 -0.24 -0.04 0.97 0.68 3krbA1 VAL 279 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 3krbA1 GLN 280 H 0.01 0.17 0.15 -0.55 8.47 8.26 3krbA1 GLN 280 HA 0.00 0.20 0.90 -0.75 4.36 4.70 3krbA1 GLN 280 HB2 0.00 -0.05 0.14 -0.04 2.15 2.20 3krbA1 GLN 280 HB3 -0.00 -0.02 -0.04 -0.04 2.02 1.92 3krbA1 GLN 280 HG2 -0.00 0.08 -0.11 -0.04 2.40 2.32 3krbA1 GLN 280 HG3 -0.00 0.17 -0.13 -0.04 2.39 2.39 3krbA1 GLN 280 HE21 -0.00 -0.07 -0.00 -0.04 6.97 6.86 3krbA1 GLN 280 HE22 -0.00 0.11 -0.01 -0.04 7.69 7.74 3krbA1 LEU 281 H 0.01 0.26 0.02 -0.55 8.37 8.11 3krbA1 LEU 281 HA 0.02 0.06 0.68 -0.75 4.35 4.35 3krbA1 LEU 281 HB2 0.03 0.07 -0.01 -0.04 1.64 1.69 3krbA1 LEU 281 HB3 0.04 -0.06 -0.05 -0.04 1.64 1.53 3krbA1 LEU 281 HG 0.05 0.07 -0.22 -0.04 1.64 1.50 3krbA1 LEU 281 HD13 0.13 0.04 -0.19 -0.04 0.93 0.87 3krbA1 LEU 281 HD23 0.04 -0.00 -0.17 -0.04 0.89 0.72 3krbA1 SER 282 H 0.01 0.08 0.16 -0.55 8.46 8.16 3krbA1 SER 282 HA -0.01 0.27 0.75 -0.75 4.49 4.75 3krbA1 SER 282 HB2 -0.01 -0.01 0.17 -0.04 3.95 4.06 3krbA1 SER 282 HB3 -0.00 0.18 0.11 -0.04 3.93 4.18 3krbA1 ASP 283 H -0.01 0.22 0.16 -0.55 8.40 8.22 3krbA1 ASP 283 HA -0.02 0.17 0.47 -0.75 4.63 4.50 3krbA1 ASP 283 HB2 -0.02 -0.03 0.13 -0.04 2.71 2.74 3krbA1 ASP 283 HB3 -0.02 0.04 0.02 -0.04 2.70 2.69 3krbA1 ASP 284 H -0.01 0.11 -0.12 -0.55 8.40 7.83 3krbA1 ASP 284 HA -0.01 0.12 0.44 -0.75 4.63 4.42 3krbA1 ASP 284 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.68 3krbA1 ASP 284 HB3 -0.01 0.06 -0.06 -0.04 2.70 2.65 3krbA1 ASP 285 H -0.00 0.02 -0.30 -0.55 8.40 7.57 3krbA1 ASP 285 HA -0.01 0.06 0.46 -0.75 4.63 4.39 3krbA1 ASP 285 HB2 0.02 0.15 0.13 -0.04 2.71 2.97 3krbA1 ASP 285 HB3 0.02 0.05 -0.01 -0.04 2.70 2.72 3krbA1 MET 286 H 0.02 0.47 -0.26 -0.55 8.47 8.15 3krbA1 MET 286 HA 0.16 0.03 0.28 -0.75 4.52 4.23 3krbA1 MET 286 HB2 0.00 0.08 0.13 -0.04 2.15 2.33 3krbA1 MET 286 HB3 0.04 0.00 0.00 -0.04 2.03 2.03 3krbA1 MET 286 HG2 0.03 0.13 -0.10 -0.04 2.63 2.65 3krbA1 MET 286 HG3 -0.03 0.04 -0.10 -0.04 2.56 2.43 3krbA1 MET 286 HE3 -0.19 0.04 -0.04 -0.04 2.10 1.86 3krbA1 ASP 287 H 0.00 0.49 -0.13 -0.55 8.40 8.22 3krbA1 ASP 287 HA 0.00 0.04 0.38 -0.75 4.63 4.30 3krbA1 ASP 287 HB2 -0.01 0.08 0.17 -0.04 2.71 2.90 3krbA1 ASP 287 HB3 -0.02 -0.03 -0.03 -0.04 2.70 2.59 3krbA1 ALA 288 H -0.02 0.54 -0.20 -0.55 8.40 8.17 3krbA1 ALA 288 HA -0.05 0.02 0.40 -0.75 4.34 3.95 3krbA1 ALA 288 HB3 -0.04 0.02 0.09 -0.04 1.41 1.43 3krbA1 ILE 289 H -0.09 0.59 -0.12 -0.55 8.25 8.08 3krbA1 ILE 289 HA -0.32 -0.04 0.49 -0.75 4.18 3.56 3krbA1 ILE 289 HB -0.26 0.12 0.11 -0.04 1.89 1.81 3krbA1 ILE 289 HG12 -0.28 -0.12 -0.05 -0.04 1.49 1.00 3krbA1 ILE 289 HG13 -0.14 0.11 0.03 -0.04 1.21 1.18 3krbA1 ILE 289 HG23 -1.44 -0.02 -0.05 -0.04 0.93 -0.62 3krbA1 ILE 289 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 3krbA1 ASN 290 H -0.02 0.59 -0.17 -0.55 8.53 8.39 3krbA1 ASN 290 HA 0.10 -0.00 0.39 -0.75 4.76 4.50 3krbA1 ASN 290 HB2 0.05 0.08 0.16 -0.04 2.88 3.12 3krbA1 ASN 290 HB3 0.10 -0.08 0.05 -0.04 2.79 2.82 3krbA1 ASN 290 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.91 3krbA1 ASN 290 HD22 0.02 -0.06 -0.14 -0.04 7.74 7.53 3krbA1 ASN 291 H -0.06 0.40 -0.38 -0.55 8.53 7.95 3krbA1 ASN 291 HA -0.10 0.04 0.63 -0.75 4.76 4.58 3krbA1 ASN 291 HB2 -0.07 0.15 0.14 -0.04 2.88 3.06 3krbA1 ASN 291 HB3 -0.07 -0.09 0.05 -0.04 2.79 2.64 3krbA1 ASN 291 HD21 -0.03 -0.05 -0.05 -0.04 7.03 6.85 3krbA1 ASN 291 HD22 -0.04 -0.04 -0.03 -0.04 7.74 7.60 3krbA1 ILE 292 H -0.16 0.54 -0.28 -0.55 8.25 7.80 3krbA1 ILE 292 HA -0.09 -0.05 0.30 -0.75 4.18 3.59 3krbA1 ILE 292 HB -0.44 0.24 0.22 -0.04 1.89 1.87 3krbA1 ILE 292 HG12 -0.14 -0.15 0.07 -0.04 1.49 1.23 3krbA1 ILE 292 HG13 -0.22 0.20 0.16 -0.04 1.21 1.32 3krbA1 ILE 292 HG23 -0.46 -0.01 -0.14 -0.04 0.93 0.28 3krbA1 ILE 292 HD13 -0.45 -0.04 0.06 -0.04 0.88 0.41 3krbA1 HIS 293 H 0.05 0.25 -0.13 -0.55 8.41 8.04 3krbA1 HIS 293 HA 0.02 0.33 0.27 -0.75 4.63 4.49 3krbA1 HIS 293 HB2 0.02 -0.06 0.02 -0.04 3.26 3.19 3krbA1 HIS 293 HB3 -0.09 0.27 0.14 -0.04 3.20 3.48 3krbA1 HIS 293 HD2 -0.01 -0.06 -0.14 -0.04 6.97 6.72 3krbA1 HIS 293 HE1 -0.00 0.03 0.05 -0.04 7.75 7.79 3krbA1 LEU 294 H -0.45 0.28 -0.38 -0.55 8.37 7.28 3krbA1 LEU 294 HA -0.26 0.03 0.56 -0.75 4.35 3.93 3krbA1 LEU 294 HB2 -0.17 0.16 0.07 -0.04 1.64 1.66 3krbA1 LEU 294 HB3 -0.14 -0.06 0.07 -0.04 1.64 1.47 3krbA1 LEU 294 HG -0.47 0.06 0.08 -0.04 1.64 1.27 3krbA1 LEU 294 HD13 -0.10 -0.02 0.03 -0.04 0.93 0.80 3krbA1 LEU 294 HD23 -0.29 -0.02 -0.02 -0.04 0.89 0.52 3krbA1 ASN 295 H -0.06 0.39 -0.24 -0.55 8.53 8.07 3krbA1 ASN 295 HA -0.01 0.12 0.81 -0.75 4.76 4.93 3krbA1 ASN 295 HB2 0.01 0.09 0.12 -0.04 2.88 3.05 3krbA1 ASN 295 HB3 0.01 -0.07 0.08 -0.04 2.79 2.77 3krbA1 ASN 295 HD21 -0.04 -0.05 -0.04 -0.04 7.03 6.86 3krbA1 ASN 295 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.65 3krbA1 LYS 296 H 0.08 0.44 0.02 -0.55 8.42 8.40 3krbA1 LYS 296 HA 0.10 0.09 0.71 -0.75 4.32 4.46 3krbA1 LYS 296 HB2 0.15 0.02 -0.24 -0.04 1.87 1.76 3krbA1 LYS 296 HB3 0.36 -0.02 0.10 -0.04 1.79 2.20 3krbA1 LYS 296 HG2 0.22 -0.04 -0.19 -0.04 1.46 1.42 3krbA1 LYS 296 HG3 0.09 0.03 -0.02 -0.04 1.46 1.52 3krbA1 LYS 296 HD2 0.14 0.01 -0.05 -0.04 1.69 1.75 3krbA1 LYS 296 HD3 0.31 -0.06 -0.06 -0.04 1.68 1.84 3krbA1 LYS 296 HE2 -0.16 -0.04 -0.06 -0.04 2.99 2.68 3krbA1 LYS 296 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 3krbA1 ARG 297 H 0.10 0.19 0.07 -0.55 8.46 8.27 3krbA1 ARG 297 HA 0.25 0.29 1.04 -0.75 4.34 5.16 3krbA1 ILE 298 H 0.24 0.69 0.20 -0.55 8.25 8.84 3krbA1 ILE 298 HA -0.12 0.15 0.87 -0.75 4.18 4.33 3krbA1 ILE 298 HB -0.38 -0.06 -0.04 -0.04 1.89 1.36 3krbA1 ILE 298 HG12 -0.15 0.06 -0.13 -0.04 1.49 1.23 3krbA1 ILE 298 HG13 -0.01 -0.06 -0.75 -0.04 1.21 0.35 3krbA1 ILE 298 HG23 -0.98 -0.02 -0.30 -0.04 0.93 -0.41 3krbA1 ILE 298 HD13 -0.12 -0.00 -0.12 -0.04 0.88 0.59 3krbA1 ARG 299 H -0.16 0.21 0.04 -0.55 8.46 8.00 3krbA1 ARG 299 HA -0.39 0.13 0.81 -0.75 4.34 4.14 3krbA1 ARG 299 HB2 -0.40 0.05 0.05 -0.04 1.90 1.55 3krbA1 ARG 299 HB3 -0.18 0.00 0.10 -0.04 1.80 1.68 3krbA1 ARG 299 HG2 -0.22 -0.10 -0.43 -0.04 1.67 0.88 3krbA1 ARG 299 HG3 -0.75 0.04 -0.02 -0.04 1.67 0.89 3krbA1 ARG 299 HD2 -0.07 -0.07 -0.10 -0.04 3.22 2.94 3krbA1 ARG 299 HD3 -0.48 0.07 -0.10 -0.04 3.22 2.67 3krbA1 PHE 300 H 0.01 0.17 -0.02 -0.55 8.34 7.95 3krbA1 PHE 300 HA -0.21 0.19 0.48 -0.75 4.62 4.31 3krbA1 PHE 300 HB2 -0.76 -0.06 0.01 -0.04 3.15 2.30 3krbA1 PHE 300 HB3 -1.84 -0.00 -0.10 -0.04 3.06 1.08 3krbA1 PHE 300 HD2 -0.08 0.01 -0.06 -0.04 7.28 7.10 3krbA1 PHE 300 HE2 -0.17 0.00 -0.06 -0.04 7.38 7.11 3krbA1 PHE 300 HZ -0.34 -0.04 -0.05 -0.04 7.32 6.85 3krbA1 CYS 301 H 0.11 0.08 -0.10 -0.55 8.50 8.04 3krbA1 CYS 301 HA 0.52 0.14 0.49 -0.75 4.58 4.97 3krbA1 CYS 301 HB2 0.62 -0.01 0.02 -0.04 2.97 3.55 3krbA1 CYS 301 HB3 0.60 -0.01 0.18 -0.04 2.97 3.70 3krbA1 ASP 302 H 0.25 0.50 -0.03 -0.55 8.40 8.57 3krbA1 ASP 302 HA 0.27 0.19 0.74 -0.75 4.63 5.07 3krbA1 ASP 302 HB2 0.01 0.11 -0.26 -0.04 2.71 2.52 3krbA1 ASP 302 HB3 -0.05 0.05 0.10 -0.04 2.70 2.76 3krbA1 PRO 303 HA -1.97 0.01 0.46 -0.51 4.44 2.43 3krbA1 PRO 303 HB2 -0.10 0.23 0.09 -0.04 2.28 2.45 3krbA1 PRO 303 HB3 -0.36 0.04 0.12 -0.04 2.02 1.78 3krbA1 PRO 303 HG2 -0.12 -0.04 0.15 -0.04 2.03 1.98 3krbA1 PRO 303 HG3 -0.23 0.10 0.09 -0.04 2.03 1.95 3krbA1 PRO 303 HD2 0.30 0.04 0.27 -0.04 3.68 4.25 3krbA1 PRO 303 HD3 0.45 0.32 0.16 -0.04 3.65 4.54 3krbA1 ALA 304 H -0.17 0.06 -0.39 -0.55 8.40 7.35 3krbA1 ALA 304 HA -0.09 -0.01 0.17 -0.75 4.34 3.66 3krbA1 ALA 304 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.27 3krbA1 ILE 305 H -0.34 0.39 -0.24 -0.55 8.25 7.51 3krbA1 ILE 305 HA -0.07 0.12 0.50 -0.75 4.18 3.98 3krbA1 ILE 305 HB -0.15 0.07 0.26 -0.04 1.89 2.03 3krbA1 ILE 305 HG12 -0.03 0.02 0.02 -0.04 1.49 1.46 3krbA1 ILE 305 HG13 -0.09 -0.14 0.03 -0.04 1.21 0.97 3krbA1 ILE 305 HG23 0.06 0.01 -0.06 -0.04 0.93 0.89 3krbA1 ILE 305 HD13 0.00 0.01 0.09 -0.04 0.88 0.94 3krbA1 PHE 306 H -1.03 0.15 0.09 -0.55 8.34 7.00 3krbA1 PHE 306 HA -0.07 0.23 0.20 -0.75 4.62 4.23 3krbA1 PHE 306 HB2 -0.30 0.03 0.06 -0.04 3.15 2.90 3krbA1 PHE 306 HB3 -0.15 0.01 0.04 -0.04 3.06 2.91 3krbA1 PHE 306 HD2 -1.41 0.05 -0.07 -0.04 7.28 5.81 3krbA1 PHE 306 HE2 -1.66 -0.05 -0.06 -0.04 7.38 5.57 3krbA1 PHE 306 HZ -0.31 0.02 -0.30 -0.04 7.32 6.69 3krbA1 TRP 307 H -0.32 0.25 -0.03 -0.55 7.97 7.32 3krbA1 TRP 307 HA 0.03 0.30 0.94 -0.75 4.62 5.14 3krbA1 TRP 307 HB2 -0.11 0.00 0.09 -0.04 3.23 3.17 3krbA1 TRP 307 HB3 -0.03 -0.09 0.14 -0.04 3.23 3.21 3krbA1 TRP 307 HD1 0.17 0.28 -0.14 -0.04 7.22 7.48 3krbA1 TRP 307 HE1 0.21 0.01 -0.09 -0.04 10.20 10.30 3krbA1 TRP 307 HE3 -0.25 0.00 0.00 -0.04 7.59 7.30 3krbA1 TRP 307 HZ2 0.55 0.00 -0.05 -0.04 7.44 7.90 3krbA1 TRP 307 HZ3 -1.85 0.00 -0.03 -0.04 7.13 5.22 3krbA1 TRP 307 HH2 -0.76 -0.02 -0.05 -0.04 7.19 6.32 3krbA1 LYS 308 H -0.02 0.16 -0.30 -0.55 8.42 7.71 3krbA1 LYS 308 HA -0.01 0.22 0.32 -0.75 4.32 4.09 3krbA1 LYS 308 HB2 0.04 0.02 -0.01 -0.04 1.87 1.88 3krbA1 LYS 308 HB3 0.01 -0.07 0.17 -0.04 1.79 1.86 3krbA1 LYS 308 HG2 0.01 0.07 0.02 -0.04 1.46 1.52 3krbA1 LYS 308 HG3 0.04 0.07 -0.26 -0.04 1.46 1.28 3krbA1 LYS 308 HD2 0.03 -0.02 -0.43 -0.04 1.69 1.23 3krbA1 LYS 308 HD3 0.01 -0.11 -0.07 -0.04 1.68 1.47 3krbA1 LYS 308 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 3krbA1 LYS 308 HE3 0.03 0.04 -0.01 -0.04 2.99 3.00 3krbA1 VAL 309 H 0.01 0.35 -0.32 -0.55 8.24 7.73 3krbA1 VAL 309 HA 0.00 0.26 0.71 -0.75 4.13 4.35 3krbA1 VAL 309 HB 0.11 -0.11 -0.00 -0.04 2.12 2.08 3krbA1 VAL 309 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 3krbA1 VAL 309 HG23 0.05 0.06 -0.19 -0.04 0.95 0.83 3krbA1 PRO 310 HA -0.03 -0.03 0.32 -0.51 4.44 4.20 3krbA1 PRO 310 HB2 0.00 -0.02 0.16 -0.04 2.28 2.38 3krbA1 PRO 310 HB3 -0.01 0.07 0.02 -0.04 2.02 2.06 3krbA1 PRO 310 HG2 -0.01 0.05 0.05 -0.04 2.03 2.07 3krbA1 PRO 310 HG3 -0.01 0.09 0.03 -0.04 2.03 2.10 3krbA1 PRO 310 HD2 -0.01 0.14 0.07 -0.04 3.68 3.84 3krbA1 PRO 310 HD3 -0.01 0.25 -0.07 -0.04 3.65 3.78 3krbA1 LEU 311 H -0.10 0.43 0.03 -0.55 8.37 8.18 3krbA1 LEU 311 HA -0.13 0.10 0.26 -0.75 4.35 3.82 3krbA1 LEU 311 HB2 -0.14 0.02 0.05 -0.04 1.64 1.53 3krbA1 LEU 311 HB3 -0.50 -0.07 0.13 -0.04 1.64 1.16 3krbA1 LEU 311 HG -0.83 0.01 -0.16 -0.04 1.64 0.62 3krbA1 LEU 311 HD13 -0.13 0.00 0.06 -0.04 0.93 0.82 3krbA1 LEU 311 HD23 0.05 0.04 0.06 -0.04 0.89 1.00 3krbA1 PHE 312 H 0.01 -0.03 -0.29 -0.55 8.34 7.48 3krbA1 PHE 312 HA 0.05 0.22 0.67 -0.75 4.62 4.81 3krbA1 PHE 312 HB2 0.04 -0.06 0.03 -0.04 3.15 3.12 3krbA1 PHE 312 HB3 0.06 0.02 0.15 -0.04 3.06 3.25 3krbA1 PHE 312 HD2 0.09 -0.04 0.01 -0.04 7.28 7.30 3krbA1 PHE 312 HE2 0.28 0.08 -0.01 -0.04 7.38 7.70 3krbA1 PHE 312 HZ 0.22 -0.02 0.07 -0.04 7.32 7.55 3krbA1 ASP 313 H 0.05 0.39 -0.42 -0.55 8.40 7.87 3krbA1 ASP 313 HA 0.08 0.19 0.52 -0.75 4.63 4.66 3krbA1 ASP 313 HB2 0.02 0.16 0.08 -0.04 2.71 2.93 3krbA1 ASP 313 HB3 0.03 0.02 0.05 -0.04 2.70 2.76