============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. HIS 11 0.900 35.639 29.912 92.359 -99.200 -91.000 HIS 14 0.900 38.401 31.212 84.849 -99.200 -91.000 PHE 27 1.000 33.114 38.313 83.656 -99.200 -91.000 PHE 33 1.000 20.071 47.720 69.695 -99.200 -91.000 TYR 38 0.840 17.966 36.181 66.080 -99.200 -91.000 TYR 41 0.840 21.975 29.606 77.423 -99.200 -91.000 HIS 43 0.900 25.863 27.360 80.150 -99.200 -91.000 TYR 72 0.840 6.353 27.434 71.776 -99.200 -91.000 PHE 73 1.000 13.701 33.420 72.490 -99.200 -91.000 TYR 97 0.840 0.762 43.329 72.168 -99.200 -91.000 HIS 101 0.900 13.157 56.878 72.166 -99.200 -91.000 TYR 106 0.840 6.353 39.235 80.961 -99.200 -91.000 PHE 116 1.000 11.248 41.401 68.526 -99.200 -91.000 PHE 127 1.000 11.497 46.612 68.484 -99.200 -91.000 TYR 128 0.840 19.341 45.198 76.348 -99.200 -91.000 TYR 129 0.840 16.846 39.443 72.849 -99.200 -91.000 HIS 135 0.900 10.334 27.233 86.594 -99.200 -91.000 TYR 138 0.840 3.139 35.499 86.281 -99.200 -91.000 TYR 167 0.840 10.338 51.237 80.499 -99.200 -91.000 PHE 168 1.000 9.280 44.752 80.737 -99.200 -91.000 TRP 190 1.040 30.901 57.894 89.966 -99.200 -91.000 TRP6 190 1.020 31.837 55.727 89.950 -99.200 -91.000 HIS 195 0.900 23.432 46.218 94.033 -99.200 -91.000 HIS 197 0.900 22.413 41.312 92.792 -99.200 -91.000 TYR 203 0.840 24.157 47.640 85.699 -99.200 -91.000 PHE 204 1.000 22.141 48.075 75.068 -99.200 -91.000 TYR 205 0.840 27.016 50.949 81.121 -99.200 -91.000 PHE 206 1.000 20.167 52.883 76.204 -99.200 -91.000 PHE 214 1.000 37.553 54.370 82.044 -99.200 -91.000 HIS 215 0.900 29.651 47.444 84.529 -99.200 -91.000 HIS 223 0.900 39.561 49.394 84.539 -99.200 -91.000 HIS 226 0.900 31.803 50.591 71.315 -99.200 -91.000 TRP 236 1.040 31.430 35.574 91.390 -99.200 -91.000 TRP6 236 1.020 32.923 37.068 90.337 -99.200 -91.000 HIS 239 0.900 25.632 44.345 89.643 -99.200 -91.000 TYR 247 0.840 26.461 56.315 81.858 -99.200 -91.000 PHE 249 1.000 22.274 52.035 84.250 -99.200 -91.000 TRP 251 1.040 17.682 48.719 86.045 -99.200 -91.000 TRP6 251 1.020 16.051 47.261 86.936 -99.200 -91.000 PHE 259 1.000 12.820 44.086 92.767 -99.200 -91.000 HIS 263 0.900 22.012 47.893 101.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xruB1 GLY -2 HA2 0.00 -0.14 0.17 -0.51 4.01 3.53 1xruB1 GLY -2 HA3 0.00 0.02 0.09 -0.51 4.01 3.62 1xruB1 SER -1 H 0.01 -0.01 0.04 -0.55 8.46 7.96 1xruB1 SER -1 HA -0.06 0.01 0.44 -0.75 4.49 4.13 1xruB1 SER -1 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.92 1xruB1 SER -1 HB3 0.07 -0.02 0.02 -0.04 3.93 3.97 1xruB1 ALA 0 H -0.06 0.05 0.18 -0.55 8.40 8.02 1xruB1 ALA 0 HA -0.01 0.07 0.44 -0.75 4.34 4.08 1xruB1 ALA 0 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 1xruB1 MET 1 H 0.00 0.17 0.15 -0.55 8.47 8.24 1xruB1 MET 1 HA 0.04 0.19 0.88 -0.75 4.52 4.88 1xruB1 MET 1 HB2 0.03 0.00 -0.08 -0.04 2.15 2.05 1xruB1 MET 1 HB3 -0.00 -0.04 0.13 -0.04 2.03 2.08 1xruB1 MET 1 HG2 -0.04 0.00 -0.11 -0.04 2.63 2.45 1xruB1 MET 1 HG3 0.01 -0.06 -0.43 -0.04 2.56 2.04 1xruB1 MET 1 HE3 0.11 -0.01 -0.15 -0.04 2.10 2.01 1xruB1 ASP 2 H 0.04 0.26 0.11 -0.55 8.40 8.26 1xruB1 ASP 2 HA 0.02 0.04 0.63 -0.75 4.63 4.57 1xruB1 ASP 2 HB2 0.01 -0.04 0.11 -0.04 2.71 2.76 1xruB1 ASP 2 HB3 0.02 0.06 0.27 -0.04 2.70 3.01 1xruB1 VAL 3 H 0.04 0.17 0.24 -0.55 8.24 8.13 1xruB1 VAL 3 HA 0.12 0.26 0.99 -0.75 4.13 4.74 1xruB1 VAL 3 HB 0.06 -0.06 0.15 -0.04 2.12 2.22 1xruB1 VAL 3 HG13 0.17 -0.01 -0.20 -0.04 0.97 0.89 1xruB1 VAL 3 HG23 -0.03 0.04 -0.08 -0.04 0.95 0.83 1xruB1 ARG 4 H 0.14 0.90 0.44 -0.55 8.46 9.39 1xruB1 ARG 4 HA 0.06 0.11 1.00 -0.75 4.34 4.76 1xruB1 ARG 4 HB2 0.06 -0.12 0.17 -0.04 1.90 1.97 1xruB1 ARG 4 HB3 0.01 0.14 0.13 -0.04 1.80 2.04 1xruB1 ARG 4 HG2 0.04 -0.03 -0.17 -0.04 1.67 1.47 1xruB1 ARG 4 HG3 0.01 0.08 -0.07 -0.04 1.67 1.65 1xruB1 ARG 4 HD2 -0.04 0.20 0.09 -0.04 3.22 3.44 1xruB1 ARG 4 HD3 0.01 -0.03 -0.23 -0.04 3.22 2.93 1xruB1 GLN 5 H 0.07 0.14 0.18 -0.55 8.47 8.31 1xruB1 GLN 5 HA 0.22 0.02 0.58 -0.75 4.36 4.43 1xruB1 GLN 5 HB2 0.06 0.01 0.12 -0.04 2.15 2.30 1xruB1 GLN 5 HB3 0.05 0.07 0.16 -0.04 2.02 2.26 1xruB1 GLN 5 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.35 1xruB1 GLN 5 HG3 0.05 0.04 0.04 -0.04 2.39 2.48 1xruB1 GLN 5 HE21 0.02 -0.04 0.02 -0.04 6.97 6.93 1xruB1 GLN 5 HE22 0.02 0.04 0.03 -0.04 7.69 7.74 1xruB1 SER 6 H 0.10 0.05 0.16 -0.55 8.46 8.23 1xruB1 SER 6 HA 0.16 0.14 0.48 -0.75 4.49 4.51 1xruB1 SER 6 HB2 0.16 0.00 0.04 -0.04 3.95 4.11 1xruB1 SER 6 HB3 0.16 0.00 -0.09 -0.04 3.93 3.96 1xruB1 ILE 7 H 0.27 0.23 0.13 -0.55 8.25 8.33 1xruB1 ILE 7 HA 0.26 0.08 0.75 -0.75 4.18 4.52 1xruB1 ILE 7 HB 0.12 0.15 -0.31 -0.04 1.89 1.81 1xruB1 ILE 7 HG12 0.30 0.08 -0.21 -0.04 1.49 1.62 1xruB1 ILE 7 HG13 0.19 -0.11 0.08 -0.04 1.21 1.33 1xruB1 ILE 7 HG23 0.56 0.01 -0.08 -0.04 0.93 1.38 1xruB1 ILE 7 HD13 -0.20 0.01 -0.13 -0.04 0.88 0.53 1xruB1 HIS 8 H 0.35 0.15 0.15 -0.55 8.41 8.51 1xruB1 HIS 8 HA 0.07 0.14 0.62 -0.75 4.63 4.71 1xruB1 HIS 8 HB2 0.08 0.09 0.11 -0.04 3.26 3.51 1xruB1 HIS 8 HB3 0.07 -0.08 0.13 -0.04 3.20 3.29 1xruB1 HIS 8 HD2 0.01 0.06 0.03 -0.04 6.97 7.02 1xruB1 HIS 8 HE1 -0.11 0.08 0.03 -0.04 7.75 7.72 1xruB1 SER 9 H -0.88 0.21 0.20 -0.55 8.46 7.43 1xruB1 SER 9 HA -1.48 0.16 0.36 -0.75 4.49 2.77 1xruB1 SER 9 HB2 -0.93 0.08 0.05 -0.04 3.95 3.11 1xruB1 SER 9 HB3 -2.08 0.08 0.13 -0.04 3.93 2.01 1xruB1 ALA 10 H 0.57 0.04 -0.21 -0.55 8.40 8.26 1xruB1 ALA 10 HA -0.04 0.15 0.41 -0.75 4.34 4.11 1xruB1 ALA 10 HB3 -0.12 0.01 0.03 -0.04 1.41 1.28 1xruB1 HIS 11 H 0.16 0.15 -0.37 -0.55 8.41 7.81 1xruB1 HIS 11 HA -0.01 0.10 0.53 -0.75 4.63 4.49 1xruB1 HIS 11 HB2 0.00 -0.08 0.08 -0.04 3.26 3.23 1xruB1 HIS 11 HB3 0.10 0.13 0.18 -0.04 3.20 3.56 1xruB1 HIS 11 HD2 0.02 -0.02 0.02 -0.04 6.97 6.94 1xruB1 HIS 11 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 1xruB1 ALA 12 H 0.09 0.46 0.00 -0.55 8.40 8.41 1xruB1 ALA 12 HA 0.07 0.02 0.35 -0.75 4.34 4.04 1xruB1 ALA 12 HB3 0.36 0.03 0.03 -0.04 1.41 1.79 1xruB1 LYS 13 H -0.00 0.34 -0.34 -0.55 8.42 7.86 1xruB1 LYS 13 HA 0.05 0.15 0.43 -0.75 4.32 4.20 1xruB1 LYS 13 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 1xruB1 LYS 13 HB3 -0.03 0.01 0.10 -0.04 1.79 1.83 1xruB1 LYS 13 HG2 -0.03 0.02 0.06 -0.04 1.46 1.48 1xruB1 LYS 13 HG3 0.01 0.03 -0.23 -0.04 1.46 1.23 1xruB1 LYS 13 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.56 1xruB1 LYS 13 HD3 -0.02 -0.07 -0.00 -0.04 1.68 1.54 1xruB1 LYS 13 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1xruB1 LYS 13 HE3 -0.00 0.06 0.01 -0.04 2.99 3.02 1xruB1 THR 14 H 0.07 0.39 -0.54 -0.55 8.28 7.65 1xruB1 THR 14 HA 0.04 0.15 0.79 -0.75 4.39 4.61 1xruB1 THR 14 HB 0.05 -0.11 0.13 -0.04 4.32 4.35 1xruB1 THR 14 HG23 0.03 0.02 0.00 -0.04 1.22 1.24 1xruB1 LEU 15 H 0.07 0.38 -0.17 -0.55 8.37 8.10 1xruB1 LEU 15 HA 0.05 -0.05 0.54 -0.75 4.35 4.13 1xruB1 LEU 15 HB2 0.09 0.18 0.09 -0.04 1.64 1.96 1xruB1 LEU 15 HB3 0.04 -0.16 -0.09 -0.04 1.64 1.38 1xruB1 LEU 15 HG -0.02 0.11 0.02 -0.04 1.64 1.71 1xruB1 LEU 15 HD13 -0.04 0.03 -0.13 -0.04 0.93 0.74 1xruB1 LEU 15 HD23 -0.01 -0.04 -0.06 -0.04 0.89 0.74 1xruB1 ASP 16 H 0.03 -0.00 0.20 -0.55 8.40 8.08 1xruB1 ASP 16 HA 0.02 0.28 0.62 -0.75 4.63 4.78 1xruB1 ASP 16 HB2 0.01 -0.10 0.24 -0.04 2.71 2.82 1xruB1 ASP 16 HB3 0.02 0.13 0.14 -0.04 2.70 2.95 1xruB1 THR 17 H 0.00 0.16 0.18 -0.55 8.28 8.07 1xruB1 THR 17 HA -0.01 0.20 0.41 -0.75 4.39 4.24 1xruB1 THR 17 HB 0.01 -0.10 0.18 -0.04 4.32 4.37 1xruB1 THR 17 HG23 0.00 0.03 -0.05 -0.04 1.22 1.16 1xruB1 GLN 18 H 0.01 0.07 -0.04 -0.55 8.47 7.96 1xruB1 GLN 18 HA 0.01 0.14 0.47 -0.75 4.36 4.22 1xruB1 GLN 18 HB2 0.01 0.01 0.11 -0.04 2.15 2.23 1xruB1 GLN 18 HB3 0.01 -0.03 0.05 -0.04 2.02 2.00 1xruB1 GLN 18 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 1xruB1 GLN 18 HG3 0.00 0.02 -0.08 -0.04 2.39 2.29 1xruB1 GLN 18 HE21 -0.00 0.07 0.01 -0.04 6.97 7.01 1xruB1 GLN 18 HE22 -0.00 -0.01 0.04 -0.04 7.69 7.67 1xruB1 GLY 19 H 0.01 -0.01 -0.33 -0.55 8.43 7.56 1xruB1 GLY 19 HA2 -0.01 0.05 0.41 -0.51 4.01 3.96 1xruB1 GLY 19 HA3 0.01 -0.02 0.29 -0.51 4.01 3.78 1xruB1 LEU 20 H 0.04 0.56 -0.21 -0.55 8.37 8.21 1xruB1 LEU 20 HA 0.16 0.03 0.42 -0.75 4.35 4.21 1xruB1 LEU 20 HB2 0.07 0.10 0.12 -0.04 1.64 1.89 1xruB1 LEU 20 HB3 0.19 0.01 -0.03 -0.04 1.64 1.77 1xruB1 LEU 20 HG 0.08 0.07 -0.14 -0.04 1.64 1.62 1xruB1 LEU 20 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 1xruB1 LEU 20 HD23 0.25 0.02 0.01 -0.04 0.89 1.12 1xruB1 ARG 21 H 0.03 0.33 -0.17 -0.55 8.46 8.10 1xruB1 ARG 21 HA 0.04 0.04 0.46 -0.75 4.34 4.13 1xruB1 ARG 21 HB2 0.00 0.03 0.20 -0.04 1.90 2.09 1xruB1 ARG 21 HB3 -0.00 -0.00 0.04 -0.04 1.80 1.79 1xruB1 ARG 21 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 1xruB1 ARG 21 HG3 0.02 0.18 0.14 -0.04 1.67 1.97 1xruB1 ARG 21 HD2 -0.00 -0.06 -0.01 -0.04 3.22 3.11 1xruB1 ARG 21 HD3 0.00 -0.11 -0.03 -0.04 3.22 3.05 1xruB1 ASN 22 H -0.02 0.54 -0.06 -0.55 8.53 8.44 1xruB1 ASN 22 HA -0.03 0.02 0.39 -0.75 4.76 4.38 1xruB1 ASN 22 HB2 -0.04 0.07 0.16 -0.04 2.88 3.02 1xruB1 ASN 22 HB3 -0.04 -0.05 0.03 -0.04 2.79 2.70 1xruB1 ASN 22 HD21 -0.00 -0.10 -0.05 -0.04 7.03 6.84 1xruB1 ASN 22 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 1xruB1 GLU 23 H -0.17 0.30 -0.32 -0.55 8.60 7.87 1xruB1 GLU 23 HA -0.23 0.07 0.68 -0.75 4.29 4.05 1xruB1 GLU 23 HB2 -0.90 0.06 0.16 -0.04 2.09 1.38 1xruB1 GLU 23 HB3 -1.06 -0.02 -0.03 -0.04 1.99 0.84 1xruB1 GLU 23 HG2 -0.22 0.11 0.05 -0.04 2.34 2.23 1xruB1 GLU 23 HG3 -0.36 -0.09 -0.02 -0.04 2.34 1.82 1xruB1 PHE 24 H -0.15 0.54 0.12 -0.55 8.34 8.29 1xruB1 PHE 24 HA -0.01 0.18 0.92 -0.75 4.62 4.96 1xruB1 PHE 24 HB2 -0.01 0.02 0.07 -0.04 3.15 3.19 1xruB1 PHE 24 HB3 -0.03 0.09 0.19 -0.04 3.06 3.27 1xruB1 PHE 24 HD2 -0.01 0.07 0.03 -0.04 7.28 7.33 1xruB1 PHE 24 HE2 0.04 -0.07 -0.02 -0.04 7.38 7.29 1xruB1 PHE 24 HZ 0.20 -0.14 -0.05 -0.04 7.32 7.29 1xruB1 LEU 25 H 0.04 0.41 0.09 -0.55 8.37 8.37 1xruB1 LEU 25 HA 0.04 0.27 1.01 -0.75 4.35 4.91 1xruB1 LEU 25 HB2 0.03 -0.08 0.04 -0.04 1.64 1.59 1xruB1 LEU 25 HB3 0.01 0.08 0.19 -0.04 1.64 1.88 1xruB1 LEU 25 HG -0.03 -0.09 -0.47 -0.04 1.64 1.01 1xruB1 LEU 25 HD13 -0.05 0.08 -0.13 -0.04 0.93 0.79 1xruB1 LEU 25 HD23 -0.05 -0.03 -0.07 -0.04 0.89 0.70 1xruB1 VAL 26 H 0.02 0.78 0.25 -0.55 8.24 8.74 1xruB1 VAL 26 HA -0.00 0.11 0.77 -0.75 4.13 4.25 1xruB1 VAL 26 HB 0.03 -0.14 0.18 -0.04 2.12 2.15 1xruB1 VAL 26 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.73 1xruB1 VAL 26 HG23 0.01 0.04 -0.19 -0.04 0.95 0.76 1xruB1 GLU 27 H -0.01 0.19 0.01 -0.55 8.60 8.24 1xruB1 GLU 27 HA -0.08 0.17 0.50 -0.75 4.29 4.14 1xruB1 GLU 27 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.05 1xruB1 GLU 27 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.97 1xruB1 GLU 27 HG2 -0.06 0.05 -0.07 -0.04 2.34 2.22 1xruB1 GLU 27 HG3 -0.02 0.09 -0.10 -0.04 2.34 2.26 1xruB1 LYS 28 H -0.00 0.11 -0.12 -0.55 8.42 7.85 1xruB1 LYS 28 HA 0.05 0.24 0.95 -0.75 4.32 4.80 1xruB1 LYS 28 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 1xruB1 LYS 28 HB3 0.03 -0.00 -0.11 -0.04 1.79 1.66 1xruB1 LYS 28 HG2 0.04 -0.05 -0.06 -0.04 1.46 1.34 1xruB1 LYS 28 HG3 0.06 0.12 -0.06 -0.04 1.46 1.55 1xruB1 LYS 28 HD2 0.02 -0.23 -0.76 -0.04 1.69 0.68 1xruB1 LYS 28 HD3 0.02 -0.02 -0.10 -0.04 1.68 1.54 1xruB1 LYS 28 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.89 1xruB1 LYS 28 HE3 0.04 -0.05 -0.06 -0.04 2.99 2.88 1xruB1 VAL 29 H 0.02 0.26 0.12 -0.55 8.24 8.08 1xruB1 VAL 29 HA -0.16 0.18 0.85 -0.75 4.13 4.25 1xruB1 VAL 29 HB -0.23 0.08 0.01 -0.04 2.12 1.93 1xruB1 VAL 29 HG13 -0.96 -0.04 -0.32 -0.04 0.97 -0.39 1xruB1 VAL 29 HG23 -0.05 0.03 -0.24 -0.04 0.95 0.65 1xruB1 PHE 30 H 0.06 0.16 0.09 -0.55 8.34 8.10 1xruB1 PHE 30 HA 0.04 0.18 0.83 -0.75 4.62 4.91 1xruB1 PHE 30 HB2 0.08 0.02 0.08 -0.04 3.15 3.29 1xruB1 PHE 30 HB3 0.05 -0.01 -0.13 -0.04 3.06 2.93 1xruB1 PHE 30 HD2 0.10 0.01 -0.10 -0.04 7.28 7.24 1xruB1 PHE 30 HE2 0.15 0.02 -0.26 -0.04 7.38 7.25 1xruB1 PHE 30 HZ -0.00 0.07 -0.30 -0.04 7.32 7.04 1xruB1 VAL 31 H 0.16 0.34 -0.03 -0.55 8.24 8.16 1xruB1 VAL 31 HA 0.08 0.13 0.76 -0.75 4.13 4.35 1xruB1 VAL 31 HB 0.03 0.00 -0.15 -0.04 2.12 1.96 1xruB1 VAL 31 HG13 0.01 0.03 -0.14 -0.04 0.97 0.83 1xruB1 VAL 31 HG23 0.03 0.01 -0.35 -0.04 0.95 0.60 1xruB1 ALA 32 H 0.05 0.14 0.04 -0.55 8.40 8.08 1xruB1 ALA 32 HA 0.05 0.02 0.33 -0.75 4.34 3.98 1xruB1 ALA 32 HB3 0.03 0.01 0.07 -0.04 1.41 1.47 1xruB1 ASP 33 H 0.05 0.08 0.21 -0.55 8.40 8.19 1xruB1 ASP 33 HA 0.05 -0.06 0.42 -0.75 4.63 4.29 1xruB1 ASP 33 HB2 0.02 0.19 -0.16 -0.04 2.71 2.72 1xruB1 ASP 33 HB3 0.03 0.04 0.25 -0.04 2.70 2.98 1xruB1 GLU 34 H 0.06 0.43 -0.16 -0.55 8.60 8.38 1xruB1 GLU 34 HA -0.02 0.08 0.77 -0.75 4.29 4.37 1xruB1 GLU 34 HB2 -0.02 0.00 -0.20 -0.04 2.09 1.83 1xruB1 GLU 34 HB3 -0.13 0.02 0.09 -0.04 1.99 1.92 1xruB1 GLU 34 HG2 -0.01 0.15 -0.51 -0.04 2.34 1.93 1xruB1 GLU 34 HG3 -0.04 -0.07 -0.12 -0.04 2.34 2.07 1xruB1 TYR 35 H -0.30 0.20 0.22 -0.55 8.29 7.86 1xruB1 TYR 35 HA 0.01 0.36 1.10 -0.75 4.56 5.28 1xruB1 TYR 35 HB2 -0.08 0.12 0.02 -0.04 3.06 3.08 1xruB1 TYR 35 HB3 -0.10 -0.12 -0.07 -0.04 2.98 2.65 1xruB1 TYR 35 HD2 -0.05 0.07 -0.23 -0.04 7.15 6.91 1xruB1 TYR 35 HE2 -0.08 0.02 -0.04 -0.04 6.85 6.72 1xruB1 THR 36 H 0.16 0.52 0.30 -0.55 8.28 8.71 1xruB1 THR 36 HA -0.00 0.17 0.79 -0.75 4.39 4.59 1xruB1 THR 36 HB -0.02 0.09 0.20 -0.04 4.32 4.55 1xruB1 THR 36 HG23 -0.01 -0.03 -0.23 -0.04 1.22 0.91 1xruB1 VAL 38 HA 0.05 -0.01 0.44 -0.75 4.13 3.85 1xruB1 VAL 38 HB -0.03 -0.02 0.10 -0.04 2.12 2.14 1xruB1 VAL 38 HG13 0.02 0.01 -0.19 -0.04 0.97 0.77 1xruB1 VAL 38 HG23 -0.01 -0.04 0.07 -0.04 0.95 0.93 1xruB1 TYR 39 H 0.15 0.55 0.26 -0.55 8.29 8.69 1xruB1 TYR 39 HA -0.02 0.25 0.94 -0.75 4.56 4.98 1xruB1 TYR 39 HB2 -0.01 -0.02 -0.07 -0.04 3.06 2.93 1xruB1 TYR 39 HB3 -0.04 -0.11 0.07 -0.04 2.98 2.86 1xruB1 TYR 39 HD2 -0.16 -0.05 -0.31 -0.04 7.15 6.59 1xruB1 TYR 39 HE2 -0.45 -0.05 -0.15 -0.04 6.85 6.16 1xruB1 SER 40 H -0.31 0.73 0.24 -0.55 8.46 8.58 1xruB1 SER 40 HA 0.05 0.25 1.09 -0.75 4.49 5.12 1xruB1 SER 40 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.95 1xruB1 SER 40 HB3 -0.08 0.12 0.15 -0.04 3.93 4.08 1xruB1 HIS 41 H 0.20 0.72 0.20 -0.55 8.41 8.99 1xruB1 HIS 41 HA 0.11 0.08 0.44 -0.75 4.63 4.50 1xruB1 HIS 41 HB2 0.11 -0.02 0.15 -0.04 3.26 3.46 1xruB1 HIS 41 HB3 0.11 -0.08 0.16 -0.04 3.20 3.35 1xruB1 HIS 41 HD2 0.14 0.14 -0.19 -0.04 6.97 7.01 1xruB1 HIS 41 HE1 0.07 -0.00 -0.03 -0.04 7.75 7.76 1xruB1 ILE 42 H 0.05 0.15 -0.73 -0.55 8.25 7.17 1xruB1 ILE 42 HA 0.07 0.03 0.66 -0.75 4.18 4.20 1xruB1 ILE 42 HB 0.02 0.09 0.07 -0.04 1.89 2.02 1xruB1 ILE 42 HG12 0.10 -0.12 0.02 -0.04 1.49 1.45 1xruB1 ILE 42 HG13 0.10 -0.02 -0.10 -0.04 1.21 1.15 1xruB1 ILE 42 HG23 0.00 0.03 -0.09 -0.04 0.93 0.83 1xruB1 ILE 42 HD13 0.07 0.02 -0.07 -0.04 0.88 0.86 1xruB1 ASP 43 H 0.04 0.22 0.09 -0.55 8.40 8.20 1xruB1 ASP 43 HA 0.01 -0.03 0.27 -0.75 4.63 4.13 1xruB1 ASP 43 HB2 -0.01 0.35 -0.09 -0.04 2.71 2.91 1xruB1 ASP 43 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.72 1xruB1 ARG 44 H -0.08 0.00 -0.74 -0.55 8.46 7.09 1xruB1 ARG 44 HA -0.52 0.22 0.27 -0.75 4.34 3.55 1xruB1 ARG 44 HB2 -0.07 0.11 -0.10 -0.04 1.90 1.81 1xruB1 ARG 44 HB3 -0.16 -0.03 0.14 -0.04 1.80 1.71 1xruB1 ARG 44 HG2 0.06 -0.00 -0.02 -0.04 1.67 1.67 1xruB1 ARG 44 HG3 0.03 -0.10 -0.19 -0.04 1.67 1.38 1xruB1 ARG 44 HD2 0.07 0.01 -0.07 -0.04 3.22 3.18 1xruB1 ARG 44 HD3 0.15 0.01 -0.03 -0.04 3.22 3.31 1xruB1 ILE 45 H -0.18 0.19 -0.22 -0.55 8.25 7.50 1xruB1 ILE 45 HA -0.12 0.22 0.77 -0.75 4.18 4.29 1xruB1 ILE 45 HB -0.05 0.03 -0.01 -0.04 1.89 1.81 1xruB1 ILE 45 HG12 -0.06 -0.00 -0.18 -0.04 1.49 1.20 1xruB1 ILE 45 HG13 -0.04 0.01 -0.03 -0.04 1.21 1.10 1xruB1 ILE 45 HG23 -0.07 0.01 -0.06 -0.04 0.93 0.77 1xruB1 ILE 45 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.71 1xruB1 ILE 46 H -0.05 0.67 0.45 -0.55 8.25 8.77 1xruB1 ILE 46 HA -0.05 0.37 1.14 -0.75 4.18 4.87 1xruB1 ILE 46 HB 0.17 -0.12 0.12 -0.04 1.89 2.02 1xruB1 ILE 46 HG12 0.07 -0.00 -0.12 -0.04 1.49 1.40 1xruB1 ILE 46 HG13 -0.09 0.11 -0.27 -0.04 1.21 0.93 1xruB1 ILE 46 HG23 0.25 0.00 -0.20 -0.04 0.93 0.94 1xruB1 ILE 46 HD13 0.33 -0.04 -0.13 -0.04 0.88 1.00 1xruB1 VAL 47 H -0.08 0.74 0.37 -0.55 8.24 8.72 1xruB1 VAL 47 HA -0.54 0.24 1.14 -0.75 4.13 4.22 1xruB1 VAL 47 HB -0.32 0.01 0.10 -0.04 2.12 1.87 1xruB1 VAL 47 HG13 -0.10 -0.02 -0.24 -0.04 0.97 0.57 1xruB1 VAL 47 HG23 -0.10 0.00 -0.15 -0.04 0.95 0.67 1xruB1 GLY 48 H -1.24 0.50 0.36 -0.55 8.43 7.51 1xruB1 GLY 48 HA2 -0.34 0.02 0.32 -0.51 4.01 3.49 1xruB1 GLY 48 HA3 -0.38 0.30 0.46 -0.51 4.01 3.89 1xruB1 GLY 49 H -0.10 0.23 0.36 -0.55 8.43 8.37 1xruB1 GLY 49 HA2 -0.01 0.31 1.01 -0.51 4.01 4.81 1xruB1 GLY 49 HA3 -0.49 -0.02 0.22 -0.51 4.01 3.20 1xruB1 ILE 50 H 0.41 0.54 0.20 -0.55 8.25 8.84 1xruB1 ILE 50 HA 0.16 0.38 0.91 -0.75 4.18 4.88 1xruB1 ILE 50 HB -0.16 -0.07 0.03 -0.04 1.89 1.65 1xruB1 ILE 50 HG12 -0.06 0.05 -0.17 -0.04 1.49 1.27 1xruB1 ILE 50 HG13 -0.04 0.01 -0.53 -0.04 1.21 0.60 1xruB1 ILE 50 HG23 -0.07 0.01 -0.12 -0.04 0.93 0.70 1xruB1 ILE 50 HD13 -1.30 -0.01 -0.20 -0.04 0.88 -0.68 1xruB1 PRO 52 HA 0.09 -0.14 0.34 -0.51 4.44 4.21 1xruB1 PRO 52 HB2 0.15 -0.19 -0.03 -0.04 2.28 2.17 1xruB1 PRO 52 HB3 0.14 0.21 0.14 -0.04 2.02 2.46 1xruB1 PRO 52 HG2 0.39 -0.10 -0.53 -0.04 2.03 1.75 1xruB1 PRO 52 HG3 0.23 -0.01 -0.25 -0.04 2.03 1.96 1xruB1 PRO 52 HD2 0.22 0.01 0.38 -0.04 3.68 4.24 1xruB1 PRO 52 HD3 0.30 0.04 -9.32 -0.04 3.65 -5.38 1xruB1 ILE 53 H 0.05 -0.05 0.22 -0.55 8.25 7.92 1xruB1 ILE 53 HA 0.03 0.29 1.08 -0.75 4.18 4.82 1xruB1 ILE 53 HB 0.02 -0.14 0.20 -0.04 1.89 1.93 1xruB1 ILE 53 HG12 0.01 0.17 -0.06 -0.04 1.49 1.57 1xruB1 ILE 53 HG13 0.03 -0.17 -0.22 -0.04 1.21 0.81 1xruB1 ILE 53 HG23 0.01 0.04 -0.05 -0.04 0.93 0.89 1xruB1 ILE 53 HD13 0.01 0.01 -0.00 -0.04 0.88 0.86 1xruB1 THR 54 H 0.03 0.05 0.23 -0.55 8.28 8.04 1xruB1 THR 54 HA 0.02 0.22 0.84 -0.75 4.39 4.72 1xruB1 THR 54 HB 0.02 0.02 0.13 -0.04 4.32 4.44 1xruB1 THR 54 HG23 0.01 -0.00 -0.00 -0.04 1.22 1.19 1xruB1 LYS 55 H 0.04 -0.03 0.09 -0.55 8.42 7.97 1xruB1 LYS 55 HA 0.03 0.17 0.69 -0.75 4.32 4.46 1xruB1 LYS 55 HB2 0.03 0.01 0.17 -0.04 1.87 2.04 1xruB1 LYS 55 HB3 0.03 0.05 -0.07 -0.04 1.79 1.76 1xruB1 LYS 55 HG2 0.03 -0.23 0.03 -0.04 1.46 1.25 1xruB1 LYS 55 HG3 0.04 0.19 -0.07 -0.04 1.46 1.57 1xruB1 LYS 55 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 1xruB1 LYS 55 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 1xruB1 LYS 55 HE2 0.02 -0.09 0.04 -0.04 2.99 2.92 1xruB1 LYS 55 HE3 0.02 0.20 0.09 -0.04 2.99 3.26 1xruB1 THR 56 H 0.04 0.08 0.14 -0.55 8.28 7.99 1xruB1 THR 56 HA 0.09 0.24 0.75 -0.75 4.39 4.72 1xruB1 THR 56 HB 0.06 0.04 -0.02 -0.04 4.32 4.36 1xruB1 THR 56 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.12 1xruB1 VAL 57 H 0.15 0.56 0.30 -0.55 8.24 8.69 1xruB1 VAL 57 HA 0.11 0.16 0.84 -0.75 4.13 4.48 1xruB1 VAL 57 HB 0.13 -0.03 0.04 -0.04 2.12 2.22 1xruB1 VAL 57 HG13 0.20 0.02 -0.21 -0.04 0.97 0.93 1xruB1 VAL 57 HG23 0.10 0.05 -0.32 -0.04 0.95 0.74 1xruB1 SER 58 H 0.10 0.20 0.15 -0.55 8.46 8.35 1xruB1 SER 58 HA 0.10 0.39 1.24 -0.75 4.49 5.46 1xruB1 SER 58 HB2 0.00 -0.02 -0.04 -0.04 3.95 3.85 1xruB1 SER 58 HB3 0.02 0.00 -0.11 -0.04 3.93 3.80 1xruB1 VAL 59 H -0.01 0.57 0.32 -0.55 8.24 8.57 1xruB1 VAL 59 HA -0.23 0.10 0.78 -0.75 4.13 4.02 1xruB1 VAL 59 HB -0.64 0.00 -0.02 -0.04 2.12 1.43 1xruB1 VAL 59 HG13 -0.75 0.03 -0.24 -0.04 0.97 -0.04 1xruB1 VAL 59 HG23 0.04 0.03 -0.00 -0.04 0.95 0.97 1xruB1 GLY 60 H -0.06 0.04 0.03 -0.55 8.43 7.89 1xruB1 GLY 60 HA2 0.12 0.21 0.56 -0.51 4.01 4.39 1xruB1 GLY 60 HA3 0.03 0.05 0.57 -0.51 4.01 4.15 1xruB1 GLY 61 H 0.04 0.18 0.17 -0.55 8.43 8.28 1xruB1 GLY 61 HA2 0.12 0.36 0.59 -0.51 4.01 4.58 1xruB1 GLY 61 HA3 0.05 0.08 0.42 -0.51 4.01 4.05 1xruB1 GLU 62 H 0.02 0.08 0.02 -0.55 8.60 8.18 1xruB1 GLU 62 HA 0.02 0.14 0.40 -0.75 4.29 4.10 1xruB1 GLU 62 HB2 0.02 -0.04 0.07 -0.04 2.09 2.10 1xruB1 GLU 62 HB3 0.02 0.00 0.03 -0.04 1.99 2.01 1xruB1 GLU 62 HG2 0.02 0.05 0.05 -0.04 2.34 2.41 1xruB1 GLU 62 HG3 0.02 -0.10 0.09 -0.04 2.34 2.31 1xruB1 VAL 63 H -0.02 -0.07 -0.23 -0.55 8.24 7.37 1xruB1 VAL 63 HA -0.02 0.16 0.37 -0.75 4.13 3.88 1xruB1 VAL 63 HB -0.18 -0.10 0.04 -0.04 2.12 1.84 1xruB1 VAL 63 HG13 -0.35 0.05 -0.16 -0.04 0.97 0.47 1xruB1 VAL 63 HG23 -0.26 0.01 0.01 -0.04 0.95 0.66 1xruB1 GLY 64 H 0.07 0.29 -0.31 -0.55 8.43 7.93 1xruB1 GLY 64 HA2 0.09 0.09 -0.01 -0.51 4.01 3.67 1xruB1 GLY 64 HA3 0.07 -0.06 -0.24 -0.51 4.01 3.27 1xruB1 LYS 65 H 0.03 0.40 -0.22 -0.55 8.42 8.09 1xruB1 LYS 65 HA 0.01 0.16 0.38 -0.75 4.32 4.12 1xruB1 LYS 65 HB2 0.02 0.08 0.16 -0.04 1.87 2.09 1xruB1 LYS 65 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 1xruB1 LYS 65 HG2 0.02 -0.09 0.00 -0.04 1.46 1.35 1xruB1 LYS 65 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1xruB1 LYS 65 HD2 0.03 0.14 0.02 -0.04 1.69 1.83 1xruB1 LYS 65 HD3 0.04 0.11 -0.05 -0.04 1.68 1.73 1xruB1 LYS 65 HE2 0.03 -0.09 -0.02 -0.04 2.99 2.87 1xruB1 LYS 65 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1xruB1 GLN 66 H 0.02 0.33 -0.38 -0.55 8.47 7.89 1xruB1 GLN 66 HA -0.00 0.03 0.43 -0.75 4.36 4.06 1xruB1 GLN 66 HB2 0.01 0.17 0.09 -0.04 2.15 2.38 1xruB1 GLN 66 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 1xruB1 GLN 66 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 1xruB1 GLN 66 HG3 0.01 0.09 0.03 -0.04 2.39 2.48 1xruB1 GLN 66 HE21 0.01 0.52 -0.06 -0.04 6.97 7.40 1xruB1 GLN 66 HE22 0.00 -0.06 -0.06 -0.04 7.69 7.54 1xruB1 LEU 67 H 0.03 0.35 -0.52 -0.55 8.37 7.68 1xruB1 LEU 67 HA -0.00 0.15 0.71 -0.75 4.35 4.45 1xruB1 LEU 67 HB2 0.06 0.01 0.04 -0.04 1.64 1.70 1xruB1 LEU 67 HB3 0.06 -0.04 0.10 -0.04 1.64 1.71 1xruB1 LEU 67 HG 0.11 0.07 -0.14 -0.04 1.64 1.64 1xruB1 LEU 67 HD13 0.24 -0.03 -0.10 -0.04 0.93 1.00 1xruB1 LEU 67 HD23 0.12 0.02 -0.10 -0.04 0.89 0.88 1xruB1 GLY 68 H 0.00 0.40 -0.45 -0.55 8.43 7.83 1xruB1 GLY 68 HA2 -0.00 0.01 0.30 -0.51 4.01 3.80 1xruB1 GLY 68 HA3 -0.00 0.03 0.44 -0.51 4.01 3.96 1xruB1 VAL 69 H -0.01 0.52 -0.29 -0.55 8.24 7.91 1xruB1 VAL 69 HA -0.05 0.20 0.83 -0.75 4.13 4.35 1xruB1 VAL 69 HB -0.17 -0.24 0.10 -0.04 2.12 1.77 1xruB1 VAL 69 HG13 -0.06 0.05 -0.19 -0.04 0.97 0.73 1xruB1 VAL 69 HG23 -0.06 -0.02 -0.20 -0.04 0.95 0.62 1xruB1 SER 70 H -0.15 0.12 0.08 -0.55 8.46 7.97 1xruB1 SER 70 HA 0.03 0.16 0.52 -0.75 4.49 4.44 1xruB1 SER 70 HB2 -0.03 -0.01 0.07 -0.04 3.95 3.95 1xruB1 SER 70 HB3 0.17 -0.02 0.02 -0.04 3.93 4.05 1xruB1 TYR 71 H -0.35 0.19 -0.02 -0.55 8.29 7.55 1xruB1 TYR 71 HA 0.04 0.18 0.49 -0.75 4.56 4.52 1xruB1 TYR 71 HB2 0.03 0.10 -0.02 -0.04 3.06 3.13 1xruB1 TYR 71 HB3 0.01 0.07 -0.15 -0.04 2.98 2.87 1xruB1 TYR 71 HD2 -0.01 -0.02 -0.31 -0.04 7.15 6.77 1xruB1 TYR 71 HE2 -0.03 0.02 -0.35 -0.04 6.85 6.45 1xruB1 PHE 72 H 0.27 0.52 0.16 -0.55 8.34 8.74 1xruB1 PHE 72 HA -0.02 0.10 0.17 -0.75 4.62 4.12 1xruB1 PHE 72 HB2 -0.03 -0.11 0.03 -0.04 3.15 3.00 1xruB1 PHE 72 HB3 -0.01 -0.02 -0.05 -0.04 3.06 2.95 1xruB1 PHE 72 HD2 -0.08 -0.02 -0.17 -0.04 7.28 6.97 1xruB1 PHE 72 HE2 -0.15 0.05 -0.19 -0.04 7.38 7.05 1xruB1 PHE 72 HZ -0.10 0.10 -0.20 -0.04 7.32 7.07 1xruB1 LEU 73 H 0.19 0.16 -0.25 -0.55 8.37 7.92 1xruB1 LEU 73 HA -0.31 0.19 0.69 -0.75 4.35 4.16 1xruB1 LEU 73 HB2 0.01 0.24 0.02 -0.04 1.64 1.87 1xruB1 LEU 73 HB3 -0.15 0.16 0.10 -0.04 1.64 1.71 1xruB1 LEU 73 HG -0.18 -0.12 -0.22 -0.04 1.64 1.08 1xruB1 LEU 73 HD13 -0.17 0.01 -0.19 -0.04 0.93 0.54 1xruB1 LEU 73 HD23 -0.74 0.04 -0.47 -0.04 0.89 -0.32 1xruB1 GLU 74 H -0.30 0.62 -0.36 -0.55 8.60 8.01 1xruB1 GLU 74 HA -0.33 -0.00 0.34 -0.75 4.29 3.54 1xruB1 GLU 74 HB2 -1.33 -0.12 0.13 -0.04 2.09 0.73 1xruB1 GLU 74 HB3 -0.39 0.06 0.06 -0.04 1.99 1.68 1xruB1 GLU 74 HG2 -0.23 0.09 -0.09 -0.04 2.34 2.07 1xruB1 GLU 74 HG3 -0.46 -0.01 0.05 -0.04 2.34 1.88 1xruB1 ARG 75 H -0.16 0.16 -0.23 -0.55 8.46 7.68 1xruB1 ARG 75 HA -0.05 0.26 0.81 -0.75 4.34 4.60 1xruB1 ARG 75 HB2 -0.05 0.02 0.06 -0.04 1.90 1.89 1xruB1 ARG 75 HB3 0.00 0.02 0.20 -0.04 1.80 1.99 1xruB1 ARG 75 HG2 -0.05 0.09 -0.08 -0.04 1.67 1.59 1xruB1 ARG 75 HG3 -0.11 -0.17 -0.41 -0.04 1.67 0.94 1xruB1 ARG 75 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.05 1xruB1 ARG 75 HD3 -0.03 0.04 -0.04 -0.04 3.22 3.14 1xruB1 ARG 76 H -0.14 0.27 -0.17 -0.55 8.46 7.86 1xruB1 ARG 76 HA -0.12 0.12 0.94 -0.75 4.34 4.53 1xruB1 ARG 76 HB2 -0.35 -0.04 -0.05 -0.04 1.90 1.41 1xruB1 ARG 76 HB3 -0.29 0.09 -0.09 -0.04 1.80 1.47 1xruB1 ARG 76 HG2 -0.10 0.03 -0.31 -0.04 1.67 1.25 1xruB1 ARG 76 HG3 -0.11 -0.13 -0.53 -0.04 1.67 0.87 1xruB1 ARG 76 HD2 -0.14 0.08 -0.09 -0.04 3.22 3.02 1xruB1 ARG 76 HD3 -0.23 -0.02 -0.20 -0.04 3.22 2.73 1xruB1 GLU 77 H -0.14 0.75 0.32 -0.55 8.60 8.99 1xruB1 GLU 77 HA -0.25 0.22 0.90 -0.75 4.29 4.40 1xruB1 GLU 77 HB2 -0.10 0.05 0.10 -0.04 2.09 2.10 1xruB1 GLU 77 HB3 0.01 -0.08 0.05 -0.04 1.99 1.92 1xruB1 GLU 77 HG2 -0.03 0.25 0.05 -0.04 2.34 2.57 1xruB1 GLU 77 HG3 0.01 0.01 -0.05 -0.04 2.34 2.27 1xruB1 LEU 78 H -0.47 0.70 0.34 -0.55 8.37 8.40 1xruB1 LEU 78 HA -0.14 0.30 1.17 -0.75 4.35 4.92 1xruB1 LEU 78 HB2 -0.24 -0.01 -0.18 -0.04 1.64 1.16 1xruB1 LEU 78 HB3 -0.25 -0.09 0.08 -0.04 1.64 1.35 1xruB1 LEU 78 HG -0.04 0.03 -0.38 -0.04 1.64 1.21 1xruB1 LEU 78 HD13 -0.01 0.04 -0.18 -0.04 0.93 0.74 1xruB1 LEU 78 HD23 0.02 -0.03 -0.19 -0.04 0.89 0.64 1xruB1 GLY 79 H -0.03 0.71 0.38 -0.55 8.43 8.94 1xruB1 GLY 79 HA2 -0.27 0.16 1.07 -0.51 4.01 4.45 1xruB1 GLY 79 HA3 -0.02 0.02 0.34 -0.51 4.01 3.84 1xruB1 VAL 80 H 0.22 0.58 0.30 -0.55 8.24 8.80 1xruB1 VAL 80 HA 0.15 0.41 1.15 -0.75 4.13 5.09 1xruB1 VAL 80 HB 0.17 -0.09 0.04 -0.04 2.12 2.20 1xruB1 VAL 80 HG13 0.35 -0.00 -0.28 -0.04 0.97 1.00 1xruB1 VAL 80 HG23 0.15 -0.00 -0.32 -0.04 0.95 0.75 1xruB1 ILE 81 H 0.13 0.73 0.31 -0.55 8.25 8.87 1xruB1 ILE 81 HA -0.07 0.18 0.99 -0.75 4.18 4.52 1xruB1 ILE 81 HB -0.04 0.01 0.07 -0.04 1.89 1.88 1xruB1 ILE 81 HG12 -0.61 0.01 -0.15 -0.04 1.49 0.70 1xruB1 ILE 81 HG13 -0.12 -0.06 -0.45 -0.04 1.21 0.54 1xruB1 ILE 81 HG23 -0.38 0.01 -0.25 -0.04 0.93 0.27 1xruB1 ILE 81 HD13 -0.53 0.01 -0.15 -0.04 0.88 0.16 1xruB1 ASN 82 H -0.00 0.65 0.20 -0.55 8.53 8.84 1xruB1 ASN 82 HA -0.09 0.17 0.77 -0.75 4.76 4.85 1xruB1 ASN 82 HB2 0.06 -0.04 -0.07 -0.04 2.88 2.79 1xruB1 ASN 82 HB3 -0.01 0.16 0.14 -0.04 2.79 3.03 1xruB1 ASN 82 HD21 -0.16 0.45 -0.27 -0.04 7.03 7.02 1xruB1 ASN 82 HD22 -0.02 0.25 -0.31 -0.04 7.74 7.62 1xruB1 ILE 83 H -0.13 0.61 0.34 -0.55 8.25 8.51 1xruB1 ILE 83 HA -0.11 0.15 0.92 -0.75 4.18 4.38 1xruB1 ILE 83 HB -0.15 -0.04 0.14 -0.04 1.89 1.80 1xruB1 ILE 83 HG12 -0.09 0.20 0.12 -0.04 1.49 1.68 1xruB1 ILE 83 HG13 -0.19 -0.04 -0.22 -0.04 1.21 0.73 1xruB1 ILE 83 HG23 -0.46 0.03 -0.12 -0.04 0.93 0.33 1xruB1 ILE 83 HD13 -0.29 -0.02 -0.05 -0.04 0.88 0.48 1xruB1 GLY 84 H -0.15 -0.09 -0.10 -0.55 8.43 7.55 1xruB1 GLY 84 HA2 -0.06 0.22 0.84 -0.51 4.01 4.49 1xruB1 GLY 84 HA3 -0.19 0.07 0.40 -0.51 4.01 3.78 1xruB1 GLY 85 H -0.11 0.58 -0.11 -0.55 8.43 8.24 1xruB1 GLY 85 HA2 -0.06 -0.00 0.50 -0.51 4.01 3.94 1xruB1 GLY 85 HA3 -0.06 0.33 0.31 -0.51 4.01 4.08 1xruB1 ALA 86 H -0.00 0.05 0.19 -0.55 8.40 8.08 1xruB1 ALA 86 HA 0.04 0.08 0.45 -0.75 4.34 4.16 1xruB1 ALA 86 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 1xruB1 GLY 87 H 0.10 0.55 0.23 -0.55 8.43 8.77 1xruB1 GLY 87 HA2 0.13 -0.11 0.64 -0.51 4.01 4.16 1xruB1 GLY 87 HA3 0.26 0.18 0.54 -0.51 4.01 4.48 1xruB1 THR 88 H 0.25 0.57 0.31 -0.55 8.28 8.87 1xruB1 THR 88 HA 0.13 0.19 1.02 -0.75 4.39 4.97 1xruB1 THR 88 HB 0.04 0.01 -0.05 -0.04 4.32 4.28 1xruB1 THR 88 HG23 0.06 -0.03 -0.31 -0.04 1.22 0.90 1xruB1 ILE 89 H 0.03 0.60 0.28 -0.55 8.25 8.61 1xruB1 ILE 89 HA -0.41 0.32 0.94 -0.75 4.18 4.28 1xruB1 ILE 89 HB -0.16 -0.03 0.05 -0.04 1.89 1.70 1xruB1 ILE 89 HG12 -0.81 0.07 -0.14 -0.04 1.49 0.57 1xruB1 ILE 89 HG13 -0.14 -0.08 -0.45 -0.04 1.21 0.50 1xruB1 ILE 89 HG23 -0.67 -0.00 -0.25 -0.04 0.93 -0.04 1xruB1 ILE 89 HD13 -0.15 0.01 -0.20 -0.04 0.88 0.50 1xruB1 THR 90 H -0.23 0.66 0.23 -0.55 8.28 8.40 1xruB1 THR 90 HA 0.00 0.37 0.89 -0.75 4.39 4.90 1xruB1 THR 90 HB -0.08 -0.06 0.07 -0.04 4.32 4.21 1xruB1 THR 90 HG23 -0.05 -0.05 -0.54 -0.04 1.22 0.55 1xruB1 VAL 91 H 0.07 0.74 0.18 -0.55 8.24 8.68 1xruB1 VAL 91 HA -0.10 0.24 0.97 -0.75 4.13 4.49 1xruB1 VAL 91 HB 0.09 0.03 0.17 -0.04 2.12 2.37 1xruB1 VAL 91 HG13 -0.08 -0.00 -0.09 -0.04 0.97 0.76 1xruB1 VAL 91 HG23 -0.14 0.03 -0.15 -0.04 0.95 0.65 1xruB1 ASP 92 H -0.08 0.63 0.28 -0.55 8.40 8.68 1xruB1 ASP 92 HA -0.07 -0.00 0.37 -0.75 4.63 4.17 1xruB1 ASP 92 HB2 -0.05 0.15 -0.03 -0.04 2.71 2.74 1xruB1 ASP 92 HB3 -0.06 0.04 0.25 -0.04 2.70 2.88 1xruB1 GLY 93 H -0.05 0.07 -0.41 -0.55 8.43 7.50 1xruB1 GLY 93 HA2 -0.04 -0.03 0.22 -0.51 4.01 3.65 1xruB1 GLY 93 HA3 -0.04 0.18 0.54 -0.51 4.01 4.18 1xruB1 GLN 94 H -0.03 0.62 -0.50 -0.55 8.47 8.02 1xruB1 GLN 94 HA -0.10 0.09 0.68 -0.75 4.36 4.27 1xruB1 GLN 94 HB2 0.04 0.06 0.20 -0.04 2.15 2.41 1xruB1 GLN 94 HB3 -0.22 0.02 -0.01 -0.04 2.02 1.77 1xruB1 GLN 94 HG2 -0.03 0.08 -0.02 -0.04 2.40 2.39 1xruB1 GLN 94 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 1xruB1 GLN 94 HE21 -0.06 -0.02 0.00 -0.04 6.97 6.85 1xruB1 GLN 94 HE22 -0.04 0.01 0.01 -0.04 7.69 7.62 1xruB1 CYS 95 H -0.13 0.19 0.16 -0.55 8.50 8.18 1xruB1 CYS 95 HA -0.03 0.09 0.63 -0.75 4.58 4.51 1xruB1 CYS 95 HB2 -0.05 0.00 -0.03 -0.04 2.97 2.85 1xruB1 CYS 95 HB3 -0.07 0.00 0.09 -0.04 2.97 2.94 1xruB1 TYR 96 H 0.13 0.57 0.27 -0.55 8.29 8.72 1xruB1 TYR 96 HA -0.00 0.15 0.93 -0.75 4.56 4.89 1xruB1 TYR 96 HB2 -0.04 0.04 0.15 -0.04 3.06 3.16 1xruB1 TYR 96 HB3 0.01 0.03 -0.07 -0.04 2.98 2.91 1xruB1 TYR 96 HD2 -0.03 0.10 0.03 -0.04 7.15 7.21 1xruB1 TYR 96 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 1xruB1 GLU 97 H 0.09 0.18 0.12 -0.55 8.60 8.44 1xruB1 GLU 97 HA 0.09 0.14 0.74 -0.75 4.29 4.51 1xruB1 GLU 97 HB2 0.06 -0.01 0.17 -0.04 2.09 2.28 1xruB1 GLU 97 HB3 0.06 0.01 0.02 -0.04 1.99 2.04 1xruB1 GLU 97 HG2 0.03 0.02 -0.07 -0.04 2.34 2.28 1xruB1 GLU 97 HG3 0.02 -0.00 -0.03 -0.04 2.34 2.29 1xruB1 ILE 98 H 0.15 0.64 0.22 -0.55 8.25 8.71 1xruB1 ILE 98 HA 0.13 0.14 0.85 -0.75 4.18 4.55 1xruB1 ILE 98 HB 0.37 -0.05 -0.08 -0.04 1.89 2.09 1xruB1 ILE 98 HG12 0.15 0.00 -0.45 -0.04 1.49 1.15 1xruB1 ILE 98 HG13 0.12 -0.01 -0.26 -0.04 1.21 1.02 1xruB1 ILE 98 HG23 0.23 0.02 -0.30 -0.04 0.93 0.84 1xruB1 ILE 98 HD13 0.12 0.06 -0.33 -0.04 0.88 0.69 1xruB1 GLY 99 H 0.09 0.15 -0.01 -0.55 8.43 8.12 1xruB1 GLY 99 HA2 0.07 -0.04 0.55 -0.51 4.01 4.08 1xruB1 GLY 99 HA3 0.07 0.03 0.33 -0.51 4.01 3.94 1xruB1 HIS 100 H 0.13 0.01 0.10 -0.55 8.41 8.11 1xruB1 HIS 100 HA -0.03 0.20 0.35 -0.75 4.63 4.39 1xruB1 HIS 100 HB2 -0.02 -0.01 0.13 -0.04 3.26 3.33 1xruB1 HIS 100 HB3 0.01 -0.11 0.14 -0.04 3.20 3.19 1xruB1 HIS 100 HD2 0.02 -0.08 -0.09 -0.04 6.97 6.78 1xruB1 HIS 100 HE1 0.03 0.14 -0.01 -0.04 7.75 7.86 1xruB1 ARG 101 H -0.27 0.75 0.39 -0.55 8.46 8.78 1xruB1 ARG 101 HA -0.20 0.10 0.38 -0.75 4.34 3.86 1xruB1 ARG 101 HB2 -0.14 0.16 0.01 -0.04 1.90 1.89 1xruB1 ARG 101 HB3 -0.00 -0.06 0.19 -0.04 1.80 1.89 1xruB1 ARG 101 HG2 -0.41 0.07 0.04 -0.04 1.67 1.33 1xruB1 ARG 101 HG3 -1.03 -0.06 -0.20 -0.04 1.67 0.33 1xruB1 ARG 101 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.06 1xruB1 ARG 101 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 1xruB1 ASP 102 H 0.01 0.47 -0.28 -0.55 8.40 8.05 1xruB1 ASP 102 HA 0.13 0.12 0.78 -0.75 4.63 4.90 1xruB1 ASP 102 HB2 0.09 0.09 -0.02 -0.04 2.71 2.83 1xruB1 ASP 102 HB3 0.11 0.03 0.07 -0.04 2.70 2.86 1xruB1 ALA 103 H 0.14 0.55 0.39 -0.55 8.40 8.94 1xruB1 ALA 103 HA 0.08 0.13 0.92 -0.75 4.34 4.72 1xruB1 ALA 103 HB3 -0.14 0.02 0.01 -0.04 1.41 1.27 1xruB1 LEU 104 H 0.28 0.66 0.33 -0.55 8.37 9.09 1xruB1 LEU 104 HA 0.12 0.24 0.98 -0.75 4.35 4.94 1xruB1 LEU 104 HB2 -0.02 -0.02 -0.23 -0.04 1.64 1.33 1xruB1 LEU 104 HB3 -0.02 -0.04 -0.04 -0.04 1.64 1.50 1xruB1 LEU 104 HG -0.24 0.04 -0.48 -0.04 1.64 0.92 1xruB1 LEU 104 HD13 -0.49 0.03 -0.25 -0.04 0.93 0.18 1xruB1 LEU 104 HD23 -0.35 -0.02 -0.18 -0.04 0.89 0.29 1xruB1 TYR 105 H 0.07 0.67 0.31 -0.55 8.29 8.78 1xruB1 TYR 105 HA -0.48 0.30 1.07 -0.75 4.56 4.69 1xruB1 TYR 105 HB2 -0.92 -0.00 0.04 -0.04 3.06 2.14 1xruB1 TYR 105 HB3 -0.20 -0.01 0.23 -0.04 2.98 2.96 1xruB1 TYR 105 HD2 -0.36 0.03 -0.10 -0.04 7.15 6.68 1xruB1 TYR 105 HE2 -0.07 -0.04 -0.18 -0.04 6.85 6.52 1xruB1 VAL 106 H -0.64 0.82 0.33 -0.55 8.24 8.19 1xruB1 VAL 106 HA -0.35 0.06 0.97 -0.75 4.13 4.07 1xruB1 VAL 106 HB -0.31 -0.03 0.11 -0.04 2.12 1.85 1xruB1 VAL 106 HG13 -0.20 0.03 -0.11 -0.04 0.97 0.66 1xruB1 VAL 106 HG23 -0.25 0.01 -0.23 -0.04 0.95 0.43 1xruB1 GLY 107 H -0.24 0.08 0.10 -0.55 8.43 7.82 1xruB1 GLY 107 HA2 -0.30 0.02 0.59 -0.51 4.01 3.81 1xruB1 GLY 107 HA3 -0.04 0.30 0.38 -0.51 4.01 4.14 1xruB1 LYS 108 H -0.04 0.04 0.20 -0.55 8.42 8.07 1xruB1 LYS 108 HA -0.07 0.36 0.53 -0.75 4.32 4.38 1xruB1 LYS 108 HB2 -0.05 -0.01 -0.12 -0.04 1.87 1.65 1xruB1 LYS 108 HB3 -0.04 -0.10 -0.09 -0.04 1.79 1.52 1xruB1 LYS 108 HG2 -0.01 -0.06 -0.40 -0.04 1.46 0.95 1xruB1 LYS 108 HG3 -0.04 0.12 -0.19 -0.04 1.46 1.32 1xruB1 LYS 108 HD2 -0.01 0.21 -0.35 -0.04 1.69 1.50 1xruB1 LYS 108 HD3 -0.03 -0.19 -0.58 -0.04 1.68 0.84 1xruB1 LYS 108 HE2 -0.00 0.02 -0.10 -0.04 2.99 2.86 1xruB1 LYS 108 HE3 -0.01 -0.10 -0.09 -0.04 2.99 2.74 1xruB1 GLY 109 H 0.07 0.64 0.18 -0.55 8.43 8.77 1xruB1 GLY 109 HA2 0.19 -0.02 0.28 -0.51 4.01 3.95 1xruB1 GLY 109 HA3 0.04 0.15 0.78 -0.51 4.01 4.46 1xruB1 ALA 110 H -0.02 0.44 -0.19 -0.55 8.40 8.08 1xruB1 ALA 110 HA -0.09 -0.01 0.40 -0.75 4.34 3.89 1xruB1 ALA 110 HB3 -0.09 0.01 -0.04 -0.04 1.41 1.25 1xruB1 LYS 111 H -0.21 0.09 0.17 -0.55 8.42 7.92 1xruB1 LYS 111 HA -0.73 0.13 0.53 -0.75 4.32 3.49 1xruB1 LYS 111 HB2 -0.26 -0.05 0.15 -0.04 1.87 1.68 1xruB1 LYS 111 HB3 -0.35 -0.05 -0.03 -0.04 1.79 1.33 1xruB1 LYS 111 HG2 -1.40 -0.01 -0.07 -0.04 1.46 -0.06 1xruB1 LYS 111 HG3 -0.50 0.18 0.02 -0.04 1.46 1.12 1xruB1 LYS 111 HD2 -0.20 -0.00 0.02 -0.04 1.69 1.47 1xruB1 LYS 111 HD3 -0.24 -0.05 -0.01 -0.04 1.68 1.34 1xruB1 LYS 111 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.83 1xruB1 LYS 111 HE3 -0.17 -0.02 -0.03 -0.04 2.99 2.73 1xruB1 GLU 112 H -0.12 0.10 0.13 -0.55 8.60 8.17 1xruB1 GLU 112 HA -0.03 0.31 0.99 -0.75 4.29 4.81 1xruB1 GLU 112 HB2 -0.06 -0.01 -0.13 -0.04 2.09 1.85 1xruB1 GLU 112 HB3 -0.07 -0.08 0.05 -0.04 1.99 1.86 1xruB1 GLU 112 HG2 -0.05 0.03 -0.29 -0.04 2.34 1.99 1xruB1 GLU 112 HG3 -0.03 0.03 -0.05 -0.04 2.34 2.25 1xruB1 VAL 113 H -0.04 0.58 0.28 -0.55 8.24 8.52 1xruB1 VAL 113 HA -0.19 0.28 1.02 -0.75 4.13 4.49 1xruB1 VAL 113 HB -0.05 -0.00 0.07 -0.04 2.12 2.09 1xruB1 VAL 113 HG13 -0.60 0.01 -0.24 -0.04 0.97 0.10 1xruB1 VAL 113 HG23 -0.08 0.00 -0.27 -0.04 0.95 0.56 1xruB1 VAL 114 H -0.25 0.61 0.27 -0.55 8.24 8.32 1xruB1 VAL 114 HA -0.04 0.24 1.07 -0.75 4.13 4.65 1xruB1 VAL 114 HB -0.09 -0.07 0.08 -0.04 2.12 2.00 1xruB1 VAL 114 HG13 -0.00 0.01 -0.24 -0.04 0.97 0.70 1xruB1 VAL 114 HG23 -0.05 -0.00 -0.20 -0.04 0.95 0.65 1xruB1 PHE 115 H 0.21 0.79 0.34 -0.55 8.34 9.13 1xruB1 PHE 115 HA -0.24 0.25 1.02 -0.75 4.62 4.90 1xruB1 PHE 115 HB2 -0.06 -0.02 0.11 -0.04 3.15 3.14 1xruB1 PHE 115 HB3 -0.30 0.05 -0.04 -0.04 3.06 2.74 1xruB1 PHE 115 HD2 -0.93 0.13 -0.05 -0.04 7.28 6.39 1xruB1 PHE 115 HE2 -0.30 -0.00 -0.19 -0.04 7.38 6.85 1xruB1 PHE 115 HZ -0.25 0.02 -0.21 -0.04 7.32 6.83 1xruB1 ALA 116 H 0.14 0.65 0.39 -0.55 8.40 9.02 1xruB1 ALA 116 HA 0.16 0.15 0.80 -0.75 4.34 4.69 1xruB1 ALA 116 HB3 0.07 0.00 -0.12 -0.04 1.41 1.32 1xruB1 SER 117 H 0.11 0.22 0.07 -0.55 8.46 8.32 1xruB1 SER 117 HA 0.11 0.18 1.04 -0.75 4.49 5.06 1xruB1 SER 117 HB2 0.06 0.06 -0.01 -0.04 3.95 4.01 1xruB1 SER 117 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 1xruB1 ILE 118 H 0.05 0.68 0.26 -0.55 8.25 8.68 1xruB1 ILE 118 HA 0.04 0.08 0.50 -0.75 4.18 4.04 1xruB1 ILE 118 HB 0.03 0.03 0.05 -0.04 1.89 1.95 1xruB1 ILE 118 HG12 0.06 0.03 -0.43 -0.04 1.49 1.11 1xruB1 ILE 118 HG13 0.04 -0.04 -0.19 -0.04 1.21 0.98 1xruB1 ILE 118 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.76 1xruB1 ILE 118 HD13 0.05 0.01 -0.22 -0.04 0.88 0.67 1xruB1 ASP 119 H 0.01 0.25 0.00 -0.55 8.40 8.11 1xruB1 ASP 119 HA 0.01 0.19 0.93 -0.75 4.63 5.00 1xruB1 THR 120 H 0.01 0.21 0.07 -0.55 8.28 8.02 1xruB1 THR 120 HA 0.01 0.16 0.38 -0.75 4.39 4.18 1xruB1 THR 120 HB 0.01 -0.01 0.04 -0.04 4.32 4.31 1xruB1 THR 120 HG23 0.02 0.11 0.07 -0.04 1.22 1.37 1xruB1 GLY 121 H -0.00 -0.03 -0.34 -0.55 8.43 7.51 1xruB1 GLY 121 HA2 -0.01 0.11 0.48 -0.51 4.01 4.08 1xruB1 GLY 121 HA3 -0.01 -0.03 0.24 -0.51 4.01 3.70 1xruB1 THR 122 H -0.02 0.12 -0.43 -0.55 8.28 7.41 1xruB1 THR 122 HA -0.04 0.21 0.75 -0.75 4.39 4.56 1xruB1 THR 122 HB -0.04 -0.10 0.18 -0.04 4.32 4.32 1xruB1 THR 122 HG23 -0.07 -0.01 0.03 -0.04 1.22 1.13 1xruB1 PRO 123 HA -0.03 0.01 0.49 -0.51 4.44 4.39 1xruB1 PRO 123 HB2 -0.05 0.17 -0.03 -0.04 2.28 2.32 1xruB1 PRO 123 HB3 -0.02 0.02 0.15 -0.04 2.02 2.14 1xruB1 PRO 123 HG2 -0.08 -0.02 -0.04 -0.04 2.03 1.85 1xruB1 PRO 123 HG3 -0.03 -0.01 -0.02 -0.04 2.03 1.93 1xruB1 PRO 123 HD2 -0.04 0.12 -0.07 -0.04 3.68 3.64 1xruB1 PRO 123 HD3 -0.02 0.34 -0.31 -0.04 3.65 3.61 1xruB1 ALA 124 H -0.07 0.07 0.20 -0.55 8.40 8.06 1xruB1 ALA 124 HA -0.27 0.11 0.48 -0.75 4.34 3.90 1xruB1 ALA 124 HB3 -0.52 -0.00 -0.01 -0.04 1.41 0.84 1xruB1 LYS 125 H -0.45 -0.03 0.06 -0.55 8.42 7.44 1xruB1 LYS 125 HA -0.53 0.28 0.77 -0.75 4.32 4.08 1xruB1 LYS 125 HB2 -0.44 -0.14 0.04 -0.04 1.87 1.29 1xruB1 LYS 125 HB3 -1.49 0.04 -0.01 -0.04 1.79 0.28 1xruB1 LYS 125 HG2 -0.73 0.05 -0.17 -0.04 1.46 0.57 1xruB1 LYS 125 HG3 -0.37 0.08 -0.34 -0.04 1.46 0.78 1xruB1 LYS 125 HD2 -0.26 0.03 -0.14 -0.04 1.69 1.28 1xruB1 LYS 125 HD3 -0.60 -0.00 -0.09 -0.04 1.68 0.95 1xruB1 LYS 125 HE2 -0.19 -0.01 -0.09 -0.04 2.99 2.66 1xruB1 LYS 125 HE3 -0.16 0.03 -0.08 -0.04 2.99 2.74 1xruB1 PHE 126 H 0.08 0.66 0.03 -0.55 8.34 8.56 1xruB1 PHE 126 HA 0.11 0.13 0.62 -0.75 4.62 4.74 1xruB1 PHE 126 HB2 -0.06 -0.02 0.11 -0.04 3.15 3.14 1xruB1 PHE 126 HB3 0.11 0.03 -0.14 -0.04 3.06 3.02 1xruB1 PHE 126 HD2 0.13 0.09 -0.18 -0.04 7.28 7.28 1xruB1 PHE 126 HE2 0.14 0.01 -0.16 -0.04 7.38 7.33 1xruB1 PHE 126 HZ 0.12 -0.04 0.01 -0.04 7.32 7.36 1xruB1 TYR 127 H 0.28 0.62 0.41 -0.55 8.29 9.06 1xruB1 TYR 127 HA -0.17 0.19 0.88 -0.75 4.56 4.71 1xruB1 TYR 127 HB2 -0.12 -0.06 0.06 -0.04 3.06 2.89 1xruB1 TYR 127 HB3 -0.08 0.01 0.20 -0.04 2.98 3.07 1xruB1 TYR 127 HD2 -0.59 -0.04 -0.10 -0.04 7.15 6.37 1xruB1 TYR 127 HE2 -0.37 0.00 -0.19 -0.04 6.85 6.26 1xruB1 TYR 128 H -0.86 0.70 0.37 -0.55 8.29 7.95 1xruB1 TYR 128 HA -0.27 0.32 1.16 -0.75 4.56 5.02 1xruB1 TYR 128 HB2 -0.10 0.02 -0.05 -0.04 3.06 2.89 1xruB1 TYR 128 HB3 -0.12 -0.12 -0.33 -0.04 2.98 2.37 1xruB1 TYR 128 HD2 -0.14 0.02 -0.43 -0.04 7.15 6.56 1xruB1 TYR 128 HE2 -0.06 0.04 -0.33 -0.04 6.85 6.46 1xruB1 ASN 129 H -0.03 0.54 0.39 -0.55 8.53 8.88 1xruB1 ASN 129 HA -0.21 0.28 0.94 -0.75 4.76 5.01 1xruB1 ASN 129 HB2 -0.04 -0.06 0.11 -0.04 2.88 2.85 1xruB1 ASN 129 HB3 -0.03 0.00 0.00 -0.04 2.79 2.73 1xruB1 ASN 129 HD21 -0.21 -0.03 -0.13 -0.04 7.03 6.62 1xruB1 ASN 129 HD22 -0.53 0.36 0.08 -0.04 7.74 7.61 1xruB1 CYS 130 H 0.01 0.70 0.39 -0.55 8.50 9.06 1xruB1 CYS 130 HA -0.04 0.21 1.15 -0.75 4.58 5.14 1xruB1 CYS 130 HB2 0.16 -0.08 -0.15 -0.04 2.97 2.85 1xruB1 CYS 130 HB3 0.16 0.03 0.11 -0.04 2.97 3.23 1xruB1 ALA 131 H -0.08 0.42 0.35 -0.55 8.40 8.54 1xruB1 ALA 131 HA -0.07 0.35 1.02 -0.75 4.34 4.88 1xruB1 ALA 131 HB3 -0.03 -0.01 -0.00 -0.04 1.41 1.32 1xruB1 PRO 132 HA -0.06 0.20 0.65 -0.51 4.44 4.72 1xruB1 PRO 132 HB2 -0.06 -0.05 0.07 -0.04 2.28 2.19 1xruB1 PRO 132 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1xruB1 PRO 132 HG2 -0.01 0.03 0.08 -0.04 2.03 2.08 1xruB1 PRO 132 HG3 -0.02 0.04 0.11 -0.04 2.03 2.13 1xruB1 PRO 132 HD2 -0.06 0.10 0.23 -0.04 3.68 3.91 1xruB1 PRO 132 HD3 -0.07 0.38 0.26 -0.04 3.65 4.18 1xruB1 ALA 133 H -0.06 0.79 0.21 -0.55 8.40 8.79 1xruB1 ALA 133 HA -0.17 0.05 0.80 -0.75 4.34 4.26 1xruB1 ALA 133 HB3 -0.04 0.01 -0.14 -0.04 1.41 1.21 1xruB1 HIS 134 H -0.16 0.12 0.14 -0.55 8.41 7.96 1xruB1 HIS 134 HA -0.03 0.21 0.77 -0.75 4.63 4.82 1xruB1 HIS 134 HB2 -0.01 -0.00 0.02 -0.04 3.26 3.23 1xruB1 HIS 134 HB3 -0.02 -0.01 0.09 -0.04 3.20 3.23 1xruB1 HIS 134 HD2 -0.02 0.09 -0.28 -0.04 6.97 6.72 1xruB1 HIS 134 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 1xruB1 THR 135 H -0.02 0.03 0.03 -0.55 8.28 7.78 1xruB1 THR 135 HA -0.09 0.22 0.92 -0.75 4.39 4.69 1xruB1 THR 135 HB -0.25 -0.04 -0.06 -0.04 4.32 3.92 1xruB1 THR 135 HG23 -0.49 0.03 -0.16 -0.04 1.22 0.56 1xruB1 THR 136 H -0.18 0.17 0.08 -0.55 8.28 7.81 1xruB1 THR 136 HA -0.07 0.07 0.85 -0.75 4.39 4.48 1xruB1 THR 136 HB -0.08 -0.07 0.13 -0.04 4.32 4.27 1xruB1 THR 136 HG23 -0.02 -0.00 -0.22 -0.04 1.22 0.94 1xruB1 TYR 137 H 0.12 0.11 0.18 -0.55 8.29 8.14 1xruB1 TYR 137 HA 0.04 0.17 0.81 -0.75 4.56 4.83 1xruB1 TYR 137 HB2 0.16 -0.09 0.02 -0.04 3.06 3.12 1xruB1 TYR 137 HB3 0.01 0.17 0.03 -0.04 2.98 3.15 1xruB1 TYR 137 HD2 0.02 -0.03 -0.12 -0.04 7.15 6.98 1xruB1 TYR 137 HE2 -0.00 -0.01 -0.24 -0.04 6.85 6.55 1xruB1 PRO 138 HA 0.09 -0.03 0.48 -0.51 4.44 4.46 1xruB1 PRO 138 HB2 0.09 0.15 -0.00 -0.04 2.28 2.47 1xruB1 PRO 138 HB3 0.08 -0.02 0.11 -0.04 2.02 2.15 1xruB1 PRO 138 HG2 0.09 0.05 0.08 -0.04 2.03 2.21 1xruB1 PRO 138 HG3 0.09 0.02 0.08 -0.04 2.03 2.18 1xruB1 PRO 138 HD2 0.28 0.09 0.22 -0.04 3.68 4.22 1xruB1 PRO 138 HD3 0.15 0.12 0.17 -0.04 3.65 4.06 1xruB1 THR 139 H 0.06 0.04 0.22 -0.55 8.28 8.05 1xruB1 THR 139 HA 0.00 0.19 0.63 -0.75 4.39 4.45 1xruB1 THR 139 HB 0.02 -0.05 0.19 -0.04 4.32 4.44 1xruB1 THR 139 HG23 -0.31 0.03 -0.06 -0.04 1.22 0.83 1xruB1 LYS 140 H 0.05 0.50 0.37 -0.55 8.42 8.80 1xruB1 LYS 140 HA 0.06 0.05 0.80 -0.75 4.32 4.48 1xruB1 LYS 140 HB2 0.08 0.08 -0.26 -0.04 1.87 1.73 1xruB1 LYS 140 HB3 0.10 -0.02 0.01 -0.04 1.79 1.84 1xruB1 LYS 140 HG2 0.10 0.08 -0.37 -0.04 1.46 1.23 1xruB1 LYS 140 HG3 0.08 -0.07 0.08 -0.04 1.46 1.50 1xruB1 LYS 140 HD2 0.04 -0.05 -0.00 -0.04 1.69 1.64 1xruB1 LYS 140 HD3 0.04 -0.01 -0.08 -0.04 1.68 1.59 1xruB1 LYS 140 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 1xruB1 LYS 140 HE3 0.05 -0.08 0.05 -0.04 2.99 2.97 1xruB1 LYS 141 H 0.09 0.13 0.18 -0.55 8.42 8.26 1xruB1 LYS 141 HA 0.07 0.21 0.85 -0.75 4.32 4.70 1xruB1 LYS 141 HB2 0.16 -0.05 0.09 -0.04 1.87 2.03 1xruB1 LYS 141 HB3 0.15 -0.04 0.18 -0.04 1.79 2.04 1xruB1 LYS 141 HG2 0.11 -0.05 -0.27 -0.04 1.46 1.21 1xruB1 LYS 141 HG3 0.12 0.09 0.03 -0.04 1.46 1.66 1xruB1 LYS 141 HD2 0.20 -0.04 0.01 -0.04 1.69 1.82 1xruB1 LYS 141 HD3 0.14 -0.05 0.03 -0.04 1.68 1.75 1xruB1 LYS 141 HE2 0.09 -0.08 -0.02 -0.04 2.99 2.94 1xruB1 LYS 141 HE3 0.11 0.04 0.09 -0.04 2.99 3.19 1xruB1 VAL 142 H 0.17 0.75 0.32 -0.55 8.24 8.93 1xruB1 VAL 142 HA 0.08 0.16 1.01 -0.75 4.13 4.63 1xruB1 VAL 142 HB 0.20 -0.08 0.03 -0.04 2.12 2.23 1xruB1 VAL 142 HG13 -0.05 0.04 -0.13 -0.04 0.97 0.79 1xruB1 VAL 142 HG23 0.26 0.04 -0.28 -0.04 0.95 0.93 1xruB1 THR 143 H 0.03 0.15 0.15 -0.55 8.28 8.06 1xruB1 THR 143 HA 0.09 0.26 0.98 -0.75 4.39 4.96 1xruB1 THR 143 HB 0.03 0.03 0.15 -0.04 4.32 4.49 1xruB1 THR 143 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19 1xruB1 PRO 144 HA -0.20 0.12 0.47 -0.51 4.44 4.32 1xruB1 PRO 144 HB2 -0.01 -0.05 0.09 -0.04 2.28 2.26 1xruB1 PRO 144 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 1xruB1 PRO 144 HG2 0.03 0.04 0.05 -0.04 2.03 2.11 1xruB1 PRO 144 HG3 0.06 0.23 0.09 -0.04 2.03 2.38 1xruB1 PRO 144 HD2 0.03 0.01 0.19 -0.04 3.68 3.86 1xruB1 PRO 144 HD3 0.08 0.24 0.16 -0.04 3.65 4.08 1xruB1 ASP 145 H -0.02 0.07 -0.11 -0.55 8.40 7.79 1xruB1 ASP 145 HA -0.04 0.18 0.48 -0.75 4.63 4.50 1xruB1 ASP 145 HB2 -0.01 0.03 0.13 -0.04 2.71 2.81 1xruB1 ASP 145 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.71 1xruB1 GLU 146 H -0.07 0.21 -0.60 -0.55 8.60 7.60 1xruB1 GLU 146 HA -0.03 0.10 0.71 -0.75 4.29 4.31 1xruB1 GLU 146 HB2 -0.05 0.11 0.13 -0.04 2.09 2.24 1xruB1 GLU 146 HB3 -0.03 0.04 0.12 -0.04 1.99 2.09 1xruB1 GLU 146 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.33 1xruB1 GLU 146 HG3 -0.00 -0.15 -0.04 -0.04 2.34 2.11 1xruB1 VAL 147 H -0.15 0.17 -0.14 -0.55 8.24 7.57 1xruB1 VAL 147 HA -0.16 0.11 0.63 -0.75 4.13 3.96 1xruB1 VAL 147 HB -0.31 0.09 0.11 -0.04 2.12 1.97 1xruB1 VAL 147 HG13 -0.27 0.02 -0.21 -0.04 0.97 0.47 1xruB1 VAL 147 HG23 -0.74 0.06 -0.16 -0.04 0.95 0.08 1xruB1 SER 148 H -0.09 0.13 0.07 -0.55 8.46 8.01 1xruB1 SER 148 HA -0.05 0.22 0.84 -0.75 4.49 4.74 1xruB1 SER 148 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.95 1xruB1 SER 148 HB3 -0.04 0.03 0.02 -0.04 3.93 3.90 1xruB1 PRO 149 HA -0.04 0.28 0.54 -0.51 4.44 4.70 1xruB1 PRO 149 HB2 -0.03 -0.06 0.01 -0.04 2.28 2.16 1xruB1 PRO 149 HB3 -0.03 -0.01 -0.01 -0.04 2.02 1.93 1xruB1 PRO 149 HG2 -0.05 -0.02 0.02 -0.04 2.03 1.94 1xruB1 PRO 149 HG3 -0.08 0.01 -0.03 -0.04 2.03 1.88 1xruB1 PRO 149 HD2 -0.04 0.00 0.19 -0.04 3.68 3.79 1xruB1 PRO 149 HD3 -0.08 0.83 -0.11 -0.04 3.65 4.24 1xruB1 VAL 150 H -0.02 0.45 0.35 -0.55 8.24 8.47 1xruB1 VAL 150 HA -0.01 0.12 0.90 -0.75 4.13 4.39 1xruB1 VAL 150 HB -0.01 0.10 -0.04 -0.04 2.12 2.13 1xruB1 VAL 150 HG13 -0.01 0.00 0.10 -0.04 0.97 1.03 1xruB1 VAL 150 HG23 -0.00 -0.01 -0.12 -0.04 0.95 0.77 1xruB1 THR 151 H -0.00 0.16 0.18 -0.55 8.28 8.07 1xruB1 THR 151 HA 0.00 0.33 1.12 -0.75 4.39 5.09 1xruB1 THR 151 HB -0.00 -0.05 0.16 -0.04 4.32 4.39 1xruB1 THR 151 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 1xruB1 LEU 152 H 0.01 0.56 0.41 -0.55 8.37 8.81 1xruB1 LEU 152 HA 0.01 0.15 0.86 -0.75 4.35 4.61 1xruB1 LEU 152 HB2 0.02 0.05 0.01 -0.04 1.64 1.68 1xruB1 LEU 152 HB3 0.01 -0.13 0.16 -0.04 1.64 1.64 1xruB1 LEU 152 HG 0.01 -0.03 -0.51 -0.04 1.64 1.07 1xruB1 LEU 152 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 1xruB1 LEU 152 HD23 0.00 0.07 0.02 -0.04 0.89 0.94 1xruB1 GLY 153 H 0.01 0.07 0.13 -0.55 8.43 8.10 1xruB1 GLY 153 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 1xruB1 GLY 153 HA3 0.03 0.38 0.25 -0.51 4.01 4.17 1xruB1 ASP 154 H 0.03 0.21 0.02 -0.55 8.40 8.10 1xruB1 ASP 154 HA 0.01 0.22 0.64 -0.75 4.63 4.74 1xruB1 ASP 154 HB2 0.01 0.17 -0.21 -0.04 2.71 2.64 1xruB1 ASP 154 HB3 0.01 -0.06 -0.04 -0.04 2.70 2.57 1xruB1 ASN 155 H 0.01 0.25 0.14 -0.55 8.53 8.39 1xruB1 ASN 155 HA 0.03 0.09 0.44 -0.75 4.76 4.56 1xruB1 ASN 155 HB2 0.01 -0.03 0.14 -0.04 2.88 2.96 1xruB1 ASN 155 HB3 0.02 0.10 0.03 -0.04 2.79 2.89 1xruB1 ASN 155 HD21 0.01 0.06 0.01 -0.04 7.03 7.06 1xruB1 ASN 155 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 1xruB1 LEU 156 H 0.02 0.06 -0.17 -0.55 8.37 7.74 1xruB1 LEU 156 HA 0.02 0.13 0.39 -0.75 4.35 4.13 1xruB1 LEU 156 HB2 0.01 -0.04 0.00 -0.04 1.64 1.57 1xruB1 LEU 156 HB3 0.01 0.07 0.02 -0.04 1.64 1.70 1xruB1 LEU 156 HG 0.01 -0.07 0.05 -0.04 1.64 1.58 1xruB1 LEU 156 HD13 0.00 0.01 0.00 -0.04 0.93 0.91 1xruB1 LEU 156 HD23 0.01 0.02 0.01 -0.04 0.89 0.88 1xruB1 THR 157 H 0.03 0.15 -0.44 -0.55 8.28 7.47 1xruB1 THR 157 HA 0.02 0.24 0.83 -0.75 4.39 4.73 1xruB1 THR 157 HB -0.02 0.07 0.14 -0.04 4.32 4.47 1xruB1 THR 157 HG23 -0.02 -0.00 -0.08 -0.04 1.22 1.07 1xruB1 SER 158 H 0.06 0.46 -0.36 -0.55 8.46 8.08 1xruB1 SER 158 HA 0.08 0.05 0.44 -0.75 4.49 4.30 1xruB1 SER 158 HB2 0.14 0.10 0.02 -0.04 3.95 4.17 1xruB1 SER 158 HB3 0.35 0.10 -0.00 -0.04 3.93 4.33 1xruB1 ASN 159 H 0.07 0.17 -0.27 -0.55 8.53 7.95 1xruB1 ASN 159 HA 0.11 0.32 0.82 -0.75 4.76 5.27 1xruB1 ASN 159 HB2 0.10 0.04 0.13 -0.04 2.88 3.11 1xruB1 ASN 159 HB3 0.14 0.16 -0.10 -0.04 2.79 2.95 1xruB1 ASN 159 HD21 0.01 -0.09 0.01 -0.04 7.03 6.91 1xruB1 ASN 159 HD22 0.03 0.11 -0.01 -0.04 7.74 7.82 1xruB1 ARG 160 H 0.04 0.04 -0.16 -0.55 8.46 7.82 1xruB1 ARG 160 HA 0.02 0.26 0.44 -0.75 4.34 4.31 1xruB1 ARG 160 HB2 0.02 -0.22 -0.18 -0.04 1.90 1.47 1xruB1 ARG 160 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 1xruB1 ARG 160 HG2 0.01 -0.06 -0.07 -0.04 1.67 1.50 1xruB1 ARG 160 HG3 0.00 0.05 -0.19 -0.04 1.67 1.49 1xruB1 ARG 160 HD2 0.01 0.34 -0.06 -0.04 3.22 3.47 1xruB1 ARG 160 HD3 0.01 -0.12 -0.24 -0.04 3.22 2.83 1xruB1 ARG 161 H 0.02 0.61 0.41 -0.55 8.46 8.94 1xruB1 ARG 161 HA -0.01 0.12 0.79 -0.75 4.34 4.49 1xruB1 ARG 161 HB2 0.02 0.00 -0.19 -0.04 1.90 1.69 1xruB1 ARG 161 HB3 0.02 0.05 -0.45 -0.04 1.80 1.38 1xruB1 ARG 161 HG2 0.04 0.07 -0.04 -0.04 1.67 1.69 1xruB1 ARG 161 HG3 0.04 -0.08 -0.30 -0.04 1.67 1.30 1xruB1 ARG 161 HD2 0.13 -0.03 -0.16 -0.04 3.22 3.12 1xruB1 ARG 161 HD3 0.10 0.14 -0.12 -0.04 3.22 3.30 1xruB1 THR 162 H -0.01 0.62 0.29 -0.55 8.28 8.63 1xruB1 THR 162 HA -0.00 0.20 1.02 -0.75 4.39 4.86 1xruB1 THR 162 HB -0.01 -0.01 0.17 -0.04 4.32 4.43 1xruB1 THR 162 HG23 -0.01 -0.00 -0.19 -0.04 1.22 0.98 1xruB1 ILE 163 H 0.00 0.75 0.36 -0.55 8.25 8.81 1xruB1 ILE 163 HA 0.02 0.16 0.93 -0.75 4.18 4.53 1xruB1 ILE 163 HB 0.01 0.02 0.19 -0.04 1.89 2.07 1xruB1 ILE 163 HG12 0.04 0.02 -0.11 -0.04 1.49 1.40 1xruB1 ILE 163 HG13 0.03 -0.03 -0.16 -0.04 1.21 1.00 1xruB1 ILE 163 HG23 0.08 -0.01 -0.21 -0.04 0.93 0.75 1xruB1 ILE 163 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 1xruB1 ASN 164 H 0.04 0.58 0.22 -0.55 8.53 8.83 1xruB1 ASN 164 HA -0.08 0.11 0.81 -0.75 4.76 4.85 1xruB1 ASN 164 HB2 0.08 0.05 0.28 -0.04 2.88 3.25 1xruB1 ASN 164 HB3 -0.16 -0.01 -0.01 -0.04 2.79 2.57 1xruB1 ASN 164 HD21 -0.01 -0.08 -0.18 -0.04 7.03 6.72 1xruB1 ASN 164 HD22 0.00 0.44 0.07 -0.04 7.74 8.21 1xruB1 LYS 165 H -0.06 0.22 -0.04 -0.55 8.42 7.99 1xruB1 LYS 165 HA 0.05 0.12 0.78 -0.75 4.32 4.52 1xruB1 LYS 165 HB2 -0.01 -0.00 0.09 -0.04 1.87 1.91 1xruB1 LYS 165 HB3 0.11 0.02 -0.08 -0.04 1.79 1.79 1xruB1 LYS 165 HG2 0.36 0.05 -0.20 -0.04 1.46 1.63 1xruB1 LYS 165 HG3 0.07 -0.01 -0.16 -0.04 1.46 1.32 1xruB1 LYS 165 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.56 1xruB1 LYS 165 HD3 0.00 0.02 -0.08 -0.04 1.68 1.58 1xruB1 LYS 165 HE2 0.00 0.03 -0.12 -0.04 2.99 2.86 1xruB1 LYS 165 HE3 -0.01 -0.00 -0.09 -0.04 2.99 2.84 1xruB1 TYR 166 H -0.04 0.23 0.14 -0.55 8.29 8.07 1xruB1 TYR 166 HA -0.24 0.14 0.54 -0.75 4.56 4.24 1xruB1 TYR 166 HB2 -0.76 0.04 0.09 -0.04 3.06 2.38 1xruB1 TYR 166 HB3 -1.09 -0.01 -0.14 -0.04 2.98 1.70 1xruB1 TYR 166 HD2 -0.30 0.01 -0.08 -0.04 7.15 6.74 1xruB1 TYR 166 HE2 -0.13 0.07 -0.07 -0.04 6.85 6.68 1xruB1 PHE 167 H -0.20 0.18 0.02 -0.55 8.34 7.79 1xruB1 PHE 167 HA -0.03 0.18 0.83 -0.75 4.62 4.85 1xruB1 PHE 167 HB2 -0.03 -0.08 0.13 -0.04 3.15 3.13 1xruB1 PHE 167 HB3 -0.03 0.09 -0.04 -0.04 3.06 3.04 1xruB1 PHE 167 HD2 -0.01 0.09 -0.18 -0.04 7.28 7.14 1xruB1 PHE 167 HE2 0.04 0.00 -0.23 -0.04 7.38 7.15 1xruB1 PHE 167 HZ 0.04 -0.05 -0.26 -0.04 7.32 7.01 1xruB1 VAL 168 H 0.08 0.32 0.04 -0.55 8.24 8.13 1xruB1 VAL 168 HA 0.15 0.23 0.64 -0.75 4.13 4.40 1xruB1 VAL 168 HB -0.04 -0.01 0.05 -0.04 2.12 2.08 1xruB1 VAL 168 HG13 0.06 -0.01 -0.29 -0.04 0.97 0.69 1xruB1 VAL 168 HG23 -0.01 -0.03 -0.22 -0.04 0.95 0.65 1xruB1 PRO 169 HA 0.00 0.20 0.40 -0.51 4.44 4.54 1xruB1 PRO 169 HB2 0.12 -0.03 0.06 -0.04 2.28 2.39 1xruB1 PRO 169 HB3 0.06 0.02 0.07 -0.04 2.02 2.12 1xruB1 PRO 169 HG2 0.33 0.08 0.10 -0.04 2.03 2.50 1xruB1 PRO 169 HG3 0.13 0.07 0.09 -0.04 2.03 2.28 1xruB1 PRO 169 HD2 0.25 0.07 0.19 -0.04 3.68 4.14 1xruB1 PRO 169 HD3 0.37 0.20 0.18 -0.04 3.65 4.36 1xruB1 ASP 170 H 0.03 0.06 -0.29 -0.55 8.40 7.65 1xruB1 ASP 170 HA 0.01 0.07 0.41 -0.75 4.63 4.36 1xruB1 ASP 170 HB2 -0.01 -0.01 -0.00 -0.04 2.71 2.65 1xruB1 ASP 170 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 1xruB1 VAL 171 H 0.00 0.42 -0.25 -0.55 8.24 7.86 1xruB1 VAL 171 HA -0.01 0.17 0.92 -0.75 4.13 4.46 1xruB1 VAL 171 HB 0.02 -0.10 0.16 -0.04 2.12 2.16 1xruB1 VAL 171 HG13 0.02 0.01 -0.09 -0.04 0.97 0.88 1xruB1 VAL 171 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.85 1xruB1 LEU 172 H -0.02 0.52 0.17 -0.55 8.37 8.49 1xruB1 LEU 172 HA -0.07 0.09 0.48 -0.75 4.35 4.10 1xruB1 LEU 172 HB2 -0.17 -0.01 0.06 -0.04 1.64 1.47 1xruB1 LEU 172 HB3 -0.03 0.12 -0.05 -0.04 1.64 1.64 1xruB1 LEU 172 HG 0.09 0.04 -0.20 -0.04 1.64 1.53 1xruB1 LEU 172 HD13 -0.06 -0.01 -0.25 -0.04 0.93 0.57 1xruB1 LEU 172 HD23 -0.26 0.01 -0.12 -0.04 0.89 0.48 1xruB1 GLU 173 H -0.24 0.14 0.11 -0.55 8.60 8.06 1xruB1 GLU 173 HA -0.33 0.16 0.80 -0.75 4.29 4.17 1xruB1 GLU 173 HB2 -0.56 -0.04 0.10 -0.04 2.09 1.56 1xruB1 GLU 173 HB3 -1.12 0.03 -0.03 -0.04 1.99 0.83 1xruB1 GLU 173 HG2 -0.19 0.06 -0.05 -0.04 2.34 2.12 1xruB1 GLU 173 HG3 -0.15 -0.01 -0.07 -0.04 2.34 2.07 1xruB1 THR 174 H -0.36 0.33 0.13 -0.55 8.28 7.83 1xruB1 THR 174 HA -0.30 0.13 0.66 -0.75 4.39 4.12 1xruB1 THR 174 HB -0.08 -0.16 0.07 -0.04 4.32 4.11 1xruB1 THR 174 HG23 -0.60 0.04 -0.35 -0.04 1.22 0.27 1xruB1 CYS 175 H 0.16 0.11 0.12 -0.55 8.50 8.33 1xruB1 CYS 175 HA 0.18 0.11 0.55 -0.75 4.58 4.67 1xruB1 CYS 175 HB2 0.04 0.03 0.23 -0.04 2.97 3.23 1xruB1 CYS 175 HB3 -0.02 0.06 0.09 -0.04 2.97 3.06 1xruB1 GLN 176 H 0.03 -0.17 0.10 -0.55 8.47 7.89 1xruB1 GLN 176 HA 0.01 0.18 0.52 -0.75 4.36 4.32 1xruB1 GLN 176 HB2 -0.01 -0.02 0.19 -0.04 2.15 2.27 1xruB1 GLN 176 HB3 -0.03 0.08 -0.09 -0.04 2.02 1.95 1xruB1 GLN 176 HG2 -0.05 -0.04 -0.02 -0.04 2.40 2.25 1xruB1 GLN 176 HG3 -0.01 -0.01 -0.11 -0.04 2.39 2.22 1xruB1 GLN 176 HE21 -0.06 -0.02 0.05 -0.04 6.97 6.90 1xruB1 GLN 176 HE22 -0.09 0.51 0.08 -0.04 7.69 8.15 1xruB1 LEU 177 H 0.04 -0.22 0.08 -0.55 8.37 7.72 1xruB1 LEU 177 HA 0.09 0.29 0.77 -0.75 4.35 4.75 1xruB1 LEU 177 HB2 0.04 0.01 0.01 -0.04 1.64 1.66 1xruB1 LEU 177 HB3 0.07 -0.12 0.05 -0.04 1.64 1.60 1xruB1 LEU 177 HG 0.12 0.01 -0.27 -0.04 1.64 1.45 1xruB1 LEU 177 HD13 0.07 0.02 0.01 -0.04 0.93 0.99 1xruB1 LEU 177 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 1xruB1 SER 178 H 0.20 0.37 0.18 -0.55 8.46 8.66 1xruB1 SER 178 HA 0.22 0.38 0.67 -0.75 4.49 5.00 1xruB1 SER 178 HB2 0.41 0.03 0.16 -0.04 3.95 4.51 1xruB1 SER 178 HB3 0.40 -0.05 -0.11 -0.04 3.93 4.12 1xruB1 GLY 180 HA2 -0.36 -0.25 0.46 -0.51 4.01 3.35 1xruB1 GLY 180 HA3 -0.70 -0.07 0.25 -0.51 4.01 2.98 1xruB1 LEU 181 H -0.03 0.73 0.38 -0.55 8.37 8.90 1xruB1 LEU 181 HA -0.25 0.29 1.13 -0.75 4.35 4.77 1xruB1 LEU 181 HB2 -0.12 0.01 -0.05 -0.04 1.64 1.43 1xruB1 LEU 181 HB3 0.11 -0.05 0.16 -0.04 1.64 1.82 1xruB1 LEU 181 HG 0.08 0.09 -0.07 -0.04 1.64 1.70 1xruB1 LEU 181 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 1xruB1 LEU 181 HD23 0.02 -0.02 -0.34 -0.04 0.89 0.50 1xruB1 THR 182 H -0.47 0.75 0.38 -0.55 8.28 8.39 1xruB1 THR 182 HA -0.08 0.29 1.17 -0.75 4.39 5.02 1xruB1 THR 182 HB -0.79 0.01 0.08 -0.04 4.32 3.58 1xruB1 THR 182 HG23 0.07 -0.01 -0.26 -0.04 1.22 0.97 1xruB1 GLU 183 H -0.04 0.54 0.31 -0.55 8.60 8.86 1xruB1 GLU 183 HA -0.09 0.19 1.14 -0.75 4.29 4.77 1xruB1 GLU 183 HB2 -0.04 -0.01 -0.02 -0.04 2.09 1.98 1xruB1 GLU 183 HB3 -0.03 -0.06 0.17 -0.04 1.99 2.03 1xruB1 GLU 183 HG2 -0.04 0.08 -0.32 -0.04 2.34 2.01 1xruB1 GLU 183 HG3 -0.05 0.05 -0.04 -0.04 2.34 2.26 1xruB1 LEU 184 H -0.17 0.56 0.31 -0.55 8.37 8.53 1xruB1 LEU 184 HA -0.06 0.07 0.66 -0.75 4.35 4.26 1xruB1 LEU 184 HB2 -0.41 -0.06 0.25 -0.04 1.64 1.37 1xruB1 LEU 184 HB3 -0.18 0.17 -0.02 -0.04 1.64 1.56 1xruB1 LEU 184 HG -0.18 -0.07 -0.18 -0.04 1.64 1.17 1xruB1 LEU 184 HD13 -0.83 0.03 -0.27 -0.04 0.93 -0.18 1xruB1 LEU 184 HD23 -0.01 0.04 -0.33 -0.04 0.89 0.56 1xruB1 ALA 185 H -0.03 0.60 0.26 -0.55 8.40 8.69 1xruB1 ALA 185 HA -0.02 0.06 0.44 -0.75 4.34 4.06 1xruB1 ALA 185 HB3 -0.01 -0.03 0.01 -0.04 1.41 1.34 1xruB1 PRO 186 HA -0.02 0.01 0.48 -0.51 4.44 4.40 1xruB1 PRO 186 HB2 -0.00 -0.02 0.09 -0.04 2.28 2.30 1xruB1 PRO 186 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 1xruB1 PRO 186 HG2 -0.00 0.00 0.09 -0.04 2.03 2.08 1xruB1 PRO 186 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 1xruB1 PRO 186 HD2 -0.01 0.04 0.19 -0.04 3.68 3.86 1xruB1 PRO 186 HD3 -0.01 0.18 0.21 -0.04 3.65 3.98 1xruB1 GLY 187 H -0.01 0.06 0.21 -0.55 8.43 8.14 1xruB1 GLY 187 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 1xruB1 GLY 187 HA3 0.00 0.08 0.52 -0.51 4.01 4.10 1xruB1 ASN 188 H -0.02 0.54 -0.26 -0.55 8.53 8.24 1xruB1 ASN 188 HA 0.03 0.03 0.82 -0.75 4.76 4.89 1xruB1 ASN 188 HB2 -0.03 0.23 0.03 -0.04 2.88 3.07 1xruB1 ASN 188 HB3 0.02 0.02 -0.30 -0.04 2.79 2.48 1xruB1 ASN 188 HD21 0.01 -0.11 -0.15 -0.04 7.03 6.74 1xruB1 ASN 188 HD22 -0.00 0.28 -0.46 -0.04 7.74 7.51 1xruB1 LEU 189 H 0.05 0.20 0.24 -0.55 8.37 8.32 1xruB1 LEU 189 HA -0.02 0.16 0.73 -0.75 4.35 4.47 1xruB1 LEU 189 HB2 -0.20 0.02 0.01 -0.04 1.64 1.43 1xruB1 LEU 189 HB3 -0.13 0.01 0.03 -0.04 1.64 1.51 1xruB1 LEU 189 HG -0.01 -0.06 -0.31 -0.04 1.64 1.23 1xruB1 LEU 189 HD13 -0.05 0.06 -0.12 -0.04 0.93 0.78 1xruB1 LEU 189 HD23 0.00 0.03 -0.74 -0.04 0.89 0.15 1xruB1 TRP 190 H 0.24 0.54 0.34 -0.55 7.97 8.53 1xruB1 TRP 190 HA 0.10 0.35 1.08 -0.75 4.62 5.40 1xruB1 TRP 190 HB2 0.02 0.10 0.11 -0.04 3.23 3.42 1xruB1 TRP 190 HB3 0.03 -0.02 -0.12 -0.04 3.23 3.08 1xruB1 TRP 190 HD1 0.01 -0.01 -0.04 -0.04 7.22 7.14 1xruB1 TRP 190 HE1 -0.02 -0.05 -0.06 -0.04 10.20 10.04 1xruB1 TRP 190 HE3 0.02 0.16 -0.07 -0.04 7.59 7.66 1xruB1 TRP 190 HZ2 -0.04 -0.05 -0.07 -0.04 7.44 7.24 1xruB1 TRP 190 HZ3 -0.03 0.04 -0.26 -0.04 7.13 6.84 1xruB1 TRP 190 HH2 -0.04 0.00 -0.10 -0.04 7.19 7.01 1xruB1 ASN 191 H 0.39 0.59 0.38 -0.55 8.53 9.34 1xruB1 ASN 191 HA 0.24 0.13 0.83 -0.75 4.76 5.20 1xruB1 ASN 191 HB2 0.12 -0.02 0.01 -0.04 2.88 2.95 1xruB1 ASN 191 HB3 0.16 0.04 -0.12 -0.04 2.79 2.83 1xruB1 ASN 191 HD21 0.25 -0.03 -0.06 -0.04 7.03 7.14 1xruB1 ASN 191 HD22 0.29 0.08 -0.10 -0.04 7.74 7.96 1xruB1 THR 192 H 0.21 0.12 0.03 -0.55 8.28 8.09 1xruB1 THR 192 HA 0.14 0.06 0.21 -0.75 4.39 4.05 1xruB1 THR 192 HB 0.12 0.06 0.20 -0.04 4.32 4.66 1xruB1 THR 192 HG23 0.02 0.03 0.08 -0.04 1.22 1.31 1xruB1 PRO 194 HA -0.14 -0.10 0.50 -0.51 4.44 4.19 1xruB1 PRO 194 HB2 -0.02 0.26 0.05 -0.04 2.28 2.52 1xruB1 PRO 194 HB3 -0.06 -0.24 0.20 -0.04 2.02 1.87 1xruB1 PRO 194 HG2 0.03 0.06 -0.06 -0.04 2.03 2.03 1xruB1 PRO 194 HG3 0.01 -0.09 0.01 -0.04 2.03 1.92 1xruB1 PRO 194 HD2 -0.01 -0.03 0.08 -0.04 3.68 3.69 1xruB1 PRO 194 HD3 -0.05 -0.07 0.10 -0.04 3.65 3.58 1xruB1 CYS 195 H -0.10 0.03 0.27 -0.55 8.50 8.15 1xruB1 CYS 195 HA -0.13 0.29 0.75 -0.75 4.58 4.73 1xruB1 CYS 195 HB2 -0.30 -0.07 0.20 -0.04 2.97 2.76 1xruB1 CYS 195 HB3 -0.14 0.08 0.11 -0.04 2.97 2.98 1xruB1 HIS 196 H -0.59 0.29 0.24 -0.55 8.41 7.81 1xruB1 HIS 196 HA -0.13 0.13 0.67 -0.75 4.63 4.54 1xruB1 HIS 196 HB2 -0.19 0.17 -0.06 -0.04 3.26 3.14 1xruB1 HIS 196 HB3 -0.21 -0.06 -0.29 -0.04 3.20 2.60 1xruB1 HIS 196 HD2 -0.10 -0.00 -0.21 -0.04 6.97 6.62 1xruB1 HIS 196 HE1 0.44 0.04 -0.16 -0.04 7.75 8.03 1xruB1 THR 197 H 0.01 0.58 0.28 -0.55 8.28 8.60 1xruB1 THR 197 HA -0.32 0.30 0.65 -0.75 4.39 4.26 1xruB1 THR 197 HB -0.05 0.12 -0.04 -0.04 4.32 4.31 1xruB1 THR 197 HG23 -0.09 -0.00 -0.42 -0.04 1.22 0.67 1xruB1 HIS 198 H -0.31 0.48 0.12 -0.55 8.41 8.15 1xruB1 HIS 198 HA 0.05 0.05 0.84 -0.75 4.63 4.81 1xruB1 HIS 198 HB2 0.04 -0.17 0.05 -0.04 3.26 3.14 1xruB1 HIS 198 HB3 0.03 0.15 0.06 -0.04 3.20 3.40 1xruB1 HIS 198 HD2 0.08 -0.02 -0.27 -0.04 6.97 6.71 1xruB1 HIS 198 HE1 0.09 0.22 -0.71 -0.04 7.75 7.31 1xruB1 GLU 199 H 0.10 0.13 0.09 -0.55 8.60 8.38 1xruB1 GLU 199 HA 0.11 0.11 0.41 -0.75 4.29 4.17 1xruB1 GLU 199 HB2 0.07 -0.03 0.12 -0.04 2.09 2.21 1xruB1 GLU 199 HB3 0.07 -0.03 -0.00 -0.04 1.99 1.99 1xruB1 GLU 199 HG2 0.08 0.06 0.01 -0.04 2.34 2.46 1xruB1 GLU 199 HG3 0.06 -0.04 0.02 -0.04 2.34 2.34 1xruB1 ARG 200 H 0.09 0.08 -0.21 -0.55 8.46 7.87 1xruB1 ARG 200 HA 0.05 0.18 0.80 -0.75 4.34 4.61 1xruB1 ARG 200 HB2 0.02 0.06 0.05 -0.04 1.90 1.98 1xruB1 ARG 200 HB3 0.01 -0.10 0.15 -0.04 1.80 1.82 1xruB1 ARG 200 HG2 0.03 0.01 -0.01 -0.04 1.67 1.65 1xruB1 ARG 200 HG3 0.04 -0.07 -0.17 -0.04 1.67 1.43 1xruB1 ARG 200 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1xruB1 ARG 200 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1xruB1 ARG 201 H 0.13 0.49 -0.32 -0.55 8.46 8.20 1xruB1 ARG 201 HA -0.02 0.16 0.84 -0.75 4.34 4.57 1xruB1 ARG 201 HB2 -0.49 -0.05 -0.03 -0.04 1.90 1.29 1xruB1 ARG 201 HB3 -0.19 0.27 0.10 -0.04 1.80 1.94 1xruB1 ARG 201 HG2 -0.07 0.01 -0.08 -0.04 1.67 1.48 1xruB1 ARG 201 HG3 -0.10 -0.26 -0.53 -0.04 1.67 0.74 1xruB1 ARG 201 HD2 -0.10 0.10 -0.13 -0.04 3.22 3.05 1xruB1 ARG 201 HD3 -0.17 -0.11 -0.26 -0.04 3.22 2.63 1xruB1 GLU 203 HA 0.12 0.18 0.52 -0.75 4.29 4.36 1xruB1 GLU 203 HB2 -0.51 -0.03 -0.02 -0.04 2.09 1.48 1xruB1 GLU 203 HB3 0.26 -0.08 -0.01 -0.04 1.99 2.12 1xruB1 GLU 203 HG2 0.20 0.04 -0.09 -0.04 2.34 2.44 1xruB1 GLU 203 HG3 0.31 0.00 -0.16 -0.04 2.34 2.44 1xruB1 VAL 204 H 0.23 0.46 0.28 -0.55 8.24 8.66 1xruB1 VAL 204 HA 0.05 0.29 1.03 -0.75 4.13 4.75 1xruB1 VAL 204 HB 0.14 -0.08 0.10 -0.04 2.12 2.24 1xruB1 VAL 204 HG13 0.13 -0.01 -0.23 -0.04 0.97 0.83 1xruB1 VAL 204 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.81 1xruB1 TYR 205 H 0.18 0.54 0.31 -0.55 8.29 8.77 1xruB1 TYR 205 HA 0.21 0.30 1.05 -0.75 4.56 5.37 1xruB1 TYR 205 HB2 -0.04 0.02 0.09 -0.04 3.06 3.09 1xruB1 TYR 205 HB3 -0.28 -0.05 -0.11 -0.04 2.98 2.49 1xruB1 TYR 205 HD2 0.16 -0.03 -0.40 -0.04 7.15 6.85 1xruB1 TYR 205 HE2 0.20 -0.02 -0.18 -0.04 6.85 6.81 1xruB1 PHE 206 H 0.15 0.57 0.33 -0.55 8.34 8.84 1xruB1 PHE 206 HA -0.03 0.25 0.97 -0.75 4.62 5.06 1xruB1 PHE 206 HB2 -0.48 0.04 -0.15 -0.04 3.15 2.51 1xruB1 PHE 206 HB3 -0.51 -0.04 0.14 -0.04 3.06 2.61 1xruB1 PHE 206 HD2 -0.45 0.02 -0.29 -0.04 7.28 6.52 1xruB1 PHE 206 HE2 -0.29 0.02 -0.33 -0.04 7.38 6.74 1xruB1 PHE 206 HZ -0.03 -0.07 -0.11 -0.04 7.32 7.07 1xruB1 TYR 207 H 0.01 0.67 0.29 -0.55 8.29 8.71 1xruB1 TYR 207 HA -0.13 0.22 1.07 -0.75 4.56 4.96 1xruB1 TYR 207 HB2 -0.19 0.10 0.10 -0.04 3.06 3.03 1xruB1 TYR 207 HB3 -0.25 -0.01 -0.02 -0.04 2.98 2.66 1xruB1 TYR 207 HD2 -0.33 0.10 -0.11 -0.04 7.15 6.77 1xruB1 TYR 207 HE2 -0.23 0.01 -0.19 -0.04 6.85 6.40 1xruB1 PHE 208 H -0.36 0.79 0.43 -0.55 8.34 8.64 1xruB1 PHE 208 HA -0.10 -0.10 0.69 -0.75 4.62 4.35 1xruB1 PHE 208 HB2 -0.04 -0.14 0.16 -0.04 3.15 3.09 1xruB1 PHE 208 HB3 -0.47 0.10 -0.11 -0.04 3.06 2.54 1xruB1 PHE 208 HD2 -0.40 -0.02 -0.31 -0.04 7.28 6.51 1xruB1 PHE 208 HE2 -0.04 0.01 -0.14 -0.04 7.38 7.17 1xruB1 PHE 208 HZ -0.05 0.02 -0.19 -0.04 7.32 7.05 1xruB1 ASN 209 H 0.26 0.14 0.10 -0.55 8.53 8.49 1xruB1 ASN 209 HA 0.12 0.04 0.25 -0.75 4.76 4.42 1xruB1 ASN 209 HB2 -0.10 0.13 0.00 -0.04 2.88 2.87 1xruB1 ASN 209 HB3 0.04 0.02 0.13 -0.04 2.79 2.93 1xruB1 ASN 209 HD21 0.34 0.04 -0.04 -0.04 7.03 7.32 1xruB1 ASN 209 HD22 -0.01 0.00 -0.08 -0.04 7.74 7.62 1xruB1 ASP 211 HA 0.01 -0.04 0.21 -0.75 4.63 4.05 1xruB1 ASP 211 HB2 0.01 0.00 0.01 -0.04 2.71 2.69 1xruB1 ASP 211 HB3 0.00 -0.12 0.06 -0.04 2.70 2.60 1xruB1 ASP 212 H -0.01 0.10 0.12 -0.55 8.40 8.07 1xruB1 ASP 212 HA -0.04 0.14 0.47 -0.75 4.63 4.44 1xruB1 ASP 212 HB2 -0.02 -0.04 0.08 -0.04 2.71 2.69 1xruB1 ASP 212 HB3 -0.04 0.04 0.11 -0.04 2.70 2.76 1xruB1 ASP 213 H -0.01 0.01 -0.35 -0.55 8.40 7.50 1xruB1 ASP 213 HA -0.02 0.22 0.79 -0.75 4.63 4.86 1xruB1 ASP 213 HB2 -0.01 0.01 0.14 -0.04 2.71 2.80 1xruB1 ASP 213 HB3 -0.01 -0.06 0.00 -0.04 2.70 2.59 1xruB1 ALA 214 H -0.02 0.47 -0.35 -0.55 8.40 7.95 1xruB1 ALA 214 HA -0.01 0.14 0.90 -0.75 4.34 4.60 1xruB1 ALA 214 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 1xruB1 CYS 215 H -0.05 0.13 0.23 -0.55 8.50 8.27 1xruB1 CYS 215 HA -0.13 0.20 0.59 -0.75 4.58 4.48 1xruB1 CYS 215 HB2 -0.25 0.03 0.07 -0.04 2.97 2.78 1xruB1 CYS 215 HB3 -0.12 0.08 -0.31 -0.04 2.97 2.57 1xruB1 VAL 216 H -0.35 0.33 0.17 -0.55 8.24 7.84 1xruB1 VAL 216 HA -0.29 0.18 0.86 -0.75 4.13 4.13 1xruB1 VAL 216 HB -0.80 0.05 -0.00 -0.04 2.12 1.32 1xruB1 VAL 216 HG13 -0.77 -0.01 -0.47 -0.04 0.97 -0.32 1xruB1 VAL 216 HG23 -0.85 -0.01 -0.27 -0.04 0.95 -0.22 1xruB1 PHE 217 H 0.02 0.76 0.21 -0.55 8.34 8.77 1xruB1 PHE 217 HA -0.13 0.12 0.74 -0.75 4.62 4.60 1xruB1 PHE 217 HB2 -0.27 0.05 0.25 -0.04 3.15 3.14 1xruB1 PHE 217 HB3 -0.23 0.01 0.04 -0.04 3.06 2.83 1xruB1 PHE 217 HD2 -0.37 0.07 -0.09 -0.04 7.28 6.86 1xruB1 PHE 217 HE2 -0.14 -0.02 -0.10 -0.04 7.38 7.08 1xruB1 PHE 217 HZ -0.08 -0.02 -0.08 -0.04 7.32 7.09 1xruB1 HIS 218 H -0.01 0.70 0.14 -0.55 8.41 8.70 1xruB1 HIS 218 HA -0.03 0.13 0.51 -0.75 4.63 4.48 1xruB1 HIS 218 HB2 -0.17 -0.01 -0.08 -0.04 3.26 2.96 1xruB1 HIS 218 HB3 -0.04 0.03 0.11 -0.04 3.20 3.25 1xruB1 HIS 218 HD2 -0.03 -0.00 -0.08 -0.04 6.97 6.82 1xruB1 HIS 218 HE1 -0.27 0.01 -0.21 -0.04 7.75 7.23 1xruB1 GLY 221 HA2 0.40 -0.10 0.17 -0.51 4.01 3.98 1xruB1 GLY 221 HA3 0.13 0.07 0.18 -0.51 4.01 3.88 1xruB1 GLN 222 H 0.23 0.05 0.04 -0.55 8.47 8.24 1xruB1 GLN 222 HA 0.17 0.32 0.56 -0.75 4.36 4.66 1xruB1 GLN 222 HB2 0.04 -0.08 0.03 -0.04 2.15 2.10 1xruB1 GLN 222 HB3 0.05 -0.05 0.06 -0.04 2.02 2.04 1xruB1 GLN 222 HG2 0.19 0.19 0.07 -0.04 2.40 2.82 1xruB1 GLN 222 HG3 0.02 -0.03 0.05 -0.04 2.39 2.39 1xruB1 GLN 222 HE21 -0.08 -0.06 -0.00 -0.04 6.97 6.78 1xruB1 GLN 222 HE22 -0.01 0.08 0.03 -0.04 7.69 7.75 1xruB1 PRO 223 HA -0.01 0.11 0.31 -0.51 4.44 4.35 1xruB1 PRO 223 HB2 0.00 -0.04 -0.01 -0.04 2.28 2.19 1xruB1 PRO 223 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.94 1xruB1 PRO 223 HG2 -0.00 0.02 -0.02 -0.04 2.03 1.99 1xruB1 PRO 223 HG3 -0.03 0.11 -0.02 -0.04 2.03 2.05 1xruB1 PRO 223 HD2 0.04 0.00 0.16 -0.04 3.68 3.84 1xruB1 PRO 223 HD3 0.04 0.31 0.21 -0.04 3.65 4.17 1xruB1 GLN 224 H 0.02 0.05 -0.33 -0.55 8.47 7.66 1xruB1 GLN 224 HA 0.01 0.26 0.72 -0.75 4.36 4.60 1xruB1 GLN 224 HB2 0.01 -0.06 -0.02 -0.04 2.15 2.04 1xruB1 GLN 224 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1xruB1 GLN 224 HG2 0.00 -0.08 -0.10 -0.04 2.40 2.19 1xruB1 GLN 224 HG3 0.00 -0.05 -0.02 -0.04 2.39 2.28 1xruB1 GLN 224 HE21 -0.01 0.59 -0.20 -0.04 6.97 7.31 1xruB1 GLN 224 HE22 -0.00 -0.17 -0.30 -0.04 7.69 7.18 1xruB1 GLU 225 H 0.03 0.58 -0.52 -0.55 8.60 8.14 1xruB1 GLU 225 HA 0.02 0.15 0.68 -0.75 4.29 4.39 1xruB1 GLU 225 HB2 0.00 -0.07 -0.21 -0.04 2.09 1.77 1xruB1 GLU 225 HB3 0.02 -0.10 0.10 -0.04 1.99 1.97 1xruB1 GLU 225 HG2 -0.01 -0.09 0.04 -0.04 2.34 2.24 1xruB1 GLU 225 HG3 0.02 0.08 0.08 -0.04 2.34 2.48 1xruB1 THR 226 H 0.03 0.11 -0.17 -0.55 8.28 7.70 1xruB1 THR 226 HA 0.05 0.12 0.37 -0.75 4.39 4.18 1xruB1 THR 226 HB 0.05 0.08 -0.08 -0.04 4.32 4.33 1xruB1 THR 226 HG23 0.01 0.04 -0.10 -0.04 1.22 1.13 1xruB1 ARG 227 H 0.05 0.35 0.06 -0.55 8.46 8.36 1xruB1 ARG 227 HA 0.02 0.08 0.67 -0.75 4.34 4.35 1xruB1 ARG 227 HB2 0.03 0.05 0.01 -0.04 1.90 1.96 1xruB1 ARG 227 HB3 -0.02 -0.06 0.10 -0.04 1.80 1.79 1xruB1 ARG 227 HG2 0.05 0.08 -0.46 -0.04 1.67 1.30 1xruB1 ARG 227 HG3 0.06 0.01 -0.07 -0.04 1.67 1.63 1xruB1 ARG 227 HD2 -0.00 -0.06 0.02 -0.04 3.22 3.13 1xruB1 ARG 227 HD3 0.01 0.07 0.03 -0.04 3.22 3.29 1xruB1 HIS 228 H -0.24 0.17 0.16 -0.55 8.41 7.96 1xruB1 HIS 228 HA 0.05 0.47 0.79 -0.75 4.63 5.19 1xruB1 HIS 228 HB2 0.12 -0.02 -0.06 -0.04 3.26 3.26 1xruB1 HIS 228 HB3 0.08 0.04 -0.25 -0.04 3.20 3.03 1xruB1 HIS 228 HD2 0.09 -0.05 -0.41 -0.04 6.97 6.57 1xruB1 HIS 228 HE1 0.08 -0.02 -0.05 -0.04 7.75 7.71 1xruB1 ILE 229 H 0.17 0.62 0.17 -0.55 8.25 8.66 1xruB1 ILE 229 HA 0.04 0.08 0.84 -0.75 4.18 4.39 1xruB1 ILE 229 HB 0.07 0.04 0.07 -0.04 1.89 2.02 1xruB1 ILE 229 HG12 0.07 -0.02 -0.12 -0.04 1.49 1.38 1xruB1 ILE 229 HG13 0.08 -0.01 -0.39 -0.04 1.21 0.86 1xruB1 ILE 229 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.76 1xruB1 ILE 229 HD13 0.15 0.02 -0.16 -0.04 0.88 0.84 1xruB1 VAL 230 H -0.02 0.14 0.05 -0.55 8.24 7.86 1xruB1 VAL 230 HA -0.39 0.30 0.66 -0.75 4.13 3.95 1xruB1 VAL 230 HB -0.16 -0.01 0.09 -0.04 2.12 2.00 1xruB1 VAL 230 HG13 -0.66 0.01 -0.06 -0.04 0.97 0.21 1xruB1 VAL 230 HG23 -0.13 -0.01 -0.08 -0.04 0.95 0.70 1xruB1 HIS 232 HA -0.13 -0.07 0.22 -0.75 4.63 3.90 1xruB1 HIS 232 HB2 -0.05 -0.03 0.15 -0.04 3.26 3.29 1xruB1 HIS 232 HB3 -0.08 -0.04 0.04 -0.04 3.20 3.07 1xruB1 HIS 232 HD2 -0.03 -0.06 0.03 -0.04 6.97 6.86 1xruB1 HIS 232 HE1 0.03 0.05 0.01 -0.04 7.75 7.79 1xruB1 ASN 233 H 0.15 0.11 0.05 -0.55 8.53 8.29 1xruB1 ASN 233 HA 0.06 -0.04 0.26 -0.75 4.76 4.28 1xruB1 ASN 233 HB2 0.06 0.08 0.07 -0.04 2.88 3.06 1xruB1 ASN 233 HB3 0.12 -0.01 0.06 -0.04 2.79 2.91 1xruB1 ASN 233 HD21 0.12 -0.08 -0.01 -0.04 7.03 7.02 1xruB1 ASN 233 HD22 0.10 0.03 -0.06 -0.04 7.74 7.76 1xruB1 GLU 234 H 0.01 0.19 0.39 -0.55 8.60 8.65 1xruB1 GLU 234 HA -0.26 0.11 0.46 -0.75 4.29 3.86 1xruB1 GLU 234 HB2 0.25 0.15 0.07 -0.04 2.09 2.52 1xruB1 GLU 234 HB3 0.44 -0.11 0.17 -0.04 1.99 2.45 1xruB1 GLU 234 HG2 0.25 -0.00 0.08 -0.04 2.34 2.63 1xruB1 GLU 234 HG3 0.19 -0.13 -0.13 -0.04 2.34 2.23 1xruB1 GLN 235 H -0.02 0.29 0.21 -0.55 8.47 8.41 1xruB1 GLN 235 HA 0.11 0.15 0.83 -0.75 4.36 4.70 1xruB1 GLN 235 HB2 -0.10 0.05 0.00 -0.04 2.15 2.06 1xruB1 GLN 235 HB3 -0.07 -0.02 -0.01 -0.04 2.02 1.88 1xruB1 GLN 235 HG2 -0.14 0.14 -0.00 -0.04 2.40 2.35 1xruB1 GLN 235 HG3 -0.28 0.15 -0.44 -0.04 2.39 1.77 1xruB1 GLN 235 HE21 -0.39 -0.14 0.04 -0.04 6.97 6.43 1xruB1 GLN 235 HE22 -0.29 0.29 0.17 -0.04 7.69 7.81 1xruB1 ALA 236 H 0.10 0.43 0.27 -0.55 8.40 8.66 1xruB1 ALA 236 HA 0.23 0.30 1.22 -0.75 4.34 5.34 1xruB1 ALA 236 HB3 0.15 -0.02 -0.03 -0.04 1.41 1.47 1xruB1 VAL 237 H 0.09 0.59 0.36 -0.55 8.24 8.73 1xruB1 VAL 237 HA 0.02 0.35 0.99 -0.75 4.13 4.74 1xruB1 VAL 237 HB -0.13 -0.03 -0.18 -0.04 2.12 1.74 1xruB1 VAL 237 HG13 -0.58 -0.01 -0.02 -0.04 0.97 0.32 1xruB1 VAL 237 HG23 -0.11 0.02 -0.17 -0.04 0.95 0.65 1xruB1 ILE 238 H 0.08 0.60 0.31 -0.55 8.25 8.70 1xruB1 ILE 238 HA 0.00 0.12 0.82 -0.75 4.18 4.37 1xruB1 ILE 238 HB 0.19 0.00 0.18 -0.04 1.89 2.22 1xruB1 ILE 238 HG12 0.03 -0.00 -0.07 -0.04 1.49 1.40 1xruB1 ILE 238 HG13 0.05 -0.04 -0.11 -0.04 1.21 1.07 1xruB1 ILE 238 HG23 0.06 -0.02 -0.18 -0.04 0.93 0.76 1xruB1 ILE 238 HD13 0.04 0.00 -0.08 -0.04 0.88 0.79 1xruB1 SER 239 H -0.10 0.59 0.31 -0.55 8.46 8.71 1xruB1 SER 239 HA -0.31 0.14 1.10 -0.75 4.49 4.67 1xruB1 SER 239 HB2 -0.22 -0.14 -0.11 -0.04 3.95 3.44 1xruB1 SER 239 HB3 -0.38 0.21 0.19 -0.04 3.93 3.90 1xruB1 PRO 240 HA -0.25 0.01 0.44 -0.51 4.44 4.13 1xruB1 PRO 240 HB2 -2.30 -0.10 0.02 -0.04 2.28 -0.14 1xruB1 PRO 240 HB3 -0.62 -0.05 0.15 -0.04 2.02 1.46 1xruB1 PRO 240 HG2 -0.49 -0.01 0.03 -0.04 2.03 1.51 1xruB1 PRO 240 HG3 0.01 0.01 0.03 -0.04 2.03 2.03 1xruB1 PRO 240 HD2 -0.85 0.12 0.19 -0.04 3.68 3.10 1xruB1 PRO 240 HD3 -0.41 0.35 0.13 -0.04 3.65 3.68 1xruB1 SER 241 H -0.18 0.01 0.20 -0.55 8.46 7.94 1xruB1 SER 241 HA -0.01 0.39 0.53 -0.75 4.49 4.65 1xruB1 SER 241 HB2 0.05 -0.22 0.18 -0.04 3.95 3.92 1xruB1 SER 241 HB3 0.09 0.02 0.20 -0.04 3.93 4.20 1xruB1 TRP 242 H -0.61 -0.04 -0.25 -0.55 7.97 6.53 1xruB1 TRP 242 HA -0.01 0.11 0.57 -0.75 4.62 4.53 1xruB1 TRP 242 HB2 -0.02 -0.04 0.11 -0.04 3.23 3.23 1xruB1 TRP 242 HB3 -0.02 -0.06 0.07 -0.04 3.23 3.18 1xruB1 TRP 242 HD1 -0.02 -0.02 0.08 -0.04 7.22 7.21 1xruB1 TRP 242 HE1 0.04 0.41 0.17 -0.04 10.20 10.79 1xruB1 TRP 242 HE3 -0.03 0.03 -0.58 -0.04 7.59 6.97 1xruB1 TRP 242 HZ2 0.14 0.01 -0.24 -0.04 7.44 7.31 1xruB1 TRP 242 HZ3 -0.06 -0.00 -0.07 -0.04 7.13 6.96 1xruB1 TRP 242 HH2 -0.01 0.04 -0.06 -0.04 7.19 7.12 1xruB1 SER 243 H -0.51 0.47 -0.52 -0.55 8.46 7.36 1xruB1 SER 243 HA 0.04 0.13 0.67 -0.75 4.49 4.57 1xruB1 SER 243 HB2 -1.01 -0.24 -0.07 -0.04 3.95 2.59 1xruB1 SER 243 HB3 -0.71 0.08 0.04 -0.04 3.93 3.31 1xruB1 ILE 244 H -0.09 0.50 0.23 -0.55 8.25 8.34 1xruB1 ILE 244 HA -0.48 0.34 0.72 -0.75 4.18 4.02 1xruB1 ILE 244 HB -0.30 -0.18 0.14 -0.04 1.89 1.51 1xruB1 ILE 244 HG12 -0.08 0.34 0.11 -0.04 1.49 1.82 1xruB1 ILE 244 HG13 -0.16 -0.04 -0.26 -0.04 1.21 0.72 1xruB1 ILE 244 HG23 -0.13 0.02 -0.06 -0.04 0.93 0.72 1xruB1 ILE 244 HD13 -0.07 -0.05 -0.05 -0.04 0.88 0.67 1xruB1 HIS 245 H -0.69 0.14 0.05 -0.55 8.41 7.36 1xruB1 HIS 245 HA -0.34 0.08 0.52 -0.75 4.63 4.14 1xruB1 HIS 245 HB2 -0.81 -0.10 -0.04 -0.04 3.26 2.27 1xruB1 HIS 245 HB3 -0.26 0.12 -0.02 -0.04 3.20 2.99 1xruB1 HIS 245 HD2 -0.01 -0.11 -0.03 -0.04 6.97 6.77 1xruB1 HIS 245 HE1 -0.37 0.07 -0.02 -0.04 7.75 7.40 1xruB1 SER 246 H -0.38 0.28 0.12 -0.55 8.46 7.94 1xruB1 SER 246 HA 0.13 0.13 0.70 -0.75 4.49 4.70 1xruB1 SER 246 HB2 -0.05 0.00 -0.07 -0.04 3.95 3.79 1xruB1 SER 246 HB3 0.05 -0.09 0.06 -0.04 3.93 3.90 1xruB1 GLY 247 H 0.21 0.20 0.17 -0.55 8.43 8.47 1xruB1 GLY 247 HA2 -0.06 0.35 1.15 -0.51 4.01 4.94 1xruB1 GLY 247 HA3 0.07 -0.03 0.18 -0.51 4.01 3.72 1xruB1 VAL 248 H -0.30 0.50 0.19 -0.55 8.24 8.09 1xruB1 VAL 248 HA -0.54 0.41 0.87 -0.75 4.13 4.11 1xruB1 VAL 248 HB -3.04 -0.01 -0.12 -0.04 2.12 -1.08 1xruB1 VAL 248 HG13 -0.53 0.01 0.08 -0.04 0.97 0.49 1xruB1 VAL 248 HG23 -0.99 0.02 -0.12 -0.04 0.95 -0.18 1xruB1 GLY 249 H 0.05 0.34 0.19 -0.55 8.43 8.46 1xruB1 GLY 249 HA2 -0.13 0.13 0.96 -0.51 4.01 4.46 1xruB1 GLY 249 HA3 0.07 0.18 0.44 -0.51 4.01 4.19 1xruB1 THR 250 H -0.01 0.39 0.35 -0.55 8.28 8.46 1xruB1 THR 250 HA -0.01 0.13 0.72 -0.75 4.39 4.47 1xruB1 THR 250 HB 0.02 -0.01 0.15 -0.04 4.32 4.43 1xruB1 THR 250 HG23 0.11 0.02 -0.04 -0.04 1.22 1.28 1xruB1 LYS 251 H 0.05 0.25 0.08 -0.55 8.42 8.25 1xruB1 LYS 251 HA 0.02 0.04 0.47 -0.75 4.32 4.10 1xruB1 LYS 251 HB2 0.04 0.03 -0.04 -0.04 1.87 1.85 1xruB1 LYS 251 HB3 0.03 0.00 0.10 -0.04 1.79 1.88 1xruB1 LYS 251 HG2 0.01 0.00 0.10 -0.04 1.46 1.53 1xruB1 LYS 251 HG3 0.01 -0.00 -0.38 -0.04 1.46 1.05 1xruB1 LYS 251 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 1xruB1 LYS 251 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1xruB1 LYS 251 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1xruB1 LYS 251 HE3 0.00 0.04 -0.08 -0.04 2.99 2.91 1xruB1 ALA 252 H 0.01 -0.08 0.12 -0.55 8.40 7.90 1xruB1 ALA 252 HA -0.11 0.28 0.46 -0.75 4.34 4.22 1xruB1 ALA 252 HB3 -0.06 -0.02 0.03 -0.04 1.41 1.32 1xruB1 TYR 253 H -0.49 0.25 0.28 -0.55 8.29 7.77 1xruB1 TYR 253 HA -0.05 0.21 0.62 -0.75 4.56 4.59 1xruB1 TYR 253 HB2 -0.03 0.05 0.16 -0.04 3.06 3.20 1xruB1 TYR 253 HB3 -0.02 0.10 -0.23 -0.04 2.98 2.78 1xruB1 TYR 253 HD2 0.05 0.21 -0.28 -0.04 7.15 7.08 1xruB1 TYR 253 HE2 0.00 -0.08 -0.08 -0.04 6.85 6.66 1xruB1 THR 254 H -0.06 0.59 0.40 -0.55 8.28 8.66 1xruB1 THR 254 HA -0.12 0.20 1.15 -0.75 4.39 4.87 1xruB1 THR 254 HB -0.92 -0.06 -0.03 -0.04 4.32 3.28 1xruB1 THR 254 HG23 -0.25 0.01 -0.09 -0.04 1.22 0.85 1xruB1 PHE 255 H -0.22 0.62 0.41 -0.55 8.34 8.59 1xruB1 PHE 255 HA -0.38 0.25 0.85 -0.75 4.62 4.59 1xruB1 PHE 255 HB2 -0.62 0.06 -0.02 -0.04 3.15 2.53 1xruB1 PHE 255 HB3 -0.19 -0.04 -0.27 -0.04 3.06 2.52 1xruB1 PHE 255 HD2 -0.22 0.05 -0.23 -0.04 7.28 6.85 1xruB1 PHE 255 HE2 -0.36 0.01 -0.16 -0.04 7.38 6.83 1xruB1 PHE 255 HZ -0.03 -0.05 -0.11 -0.04 7.32 7.09 1xruB1 ILE 256 H 0.15 0.58 0.41 -0.55 8.25 8.84 1xruB1 ILE 256 HA -0.26 0.28 1.22 -0.75 4.18 4.67 1xruB1 ILE 256 HB 0.12 -0.08 0.13 -0.04 1.89 2.03 1xruB1 ILE 256 HG12 -0.06 0.08 -0.01 -0.04 1.49 1.46 1xruB1 ILE 256 HG13 0.38 -0.12 -0.25 -0.04 1.21 1.18 1xruB1 ILE 256 HG23 0.04 0.05 -0.18 -0.04 0.93 0.80 1xruB1 ILE 256 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.72 1xruB1 TRP 257 H -0.66 0.56 0.34 -0.55 7.97 7.66 1xruB1 TRP 257 HA 0.16 0.27 1.11 -0.75 4.62 5.41 1xruB1 TRP 257 HB2 0.22 0.06 0.02 -0.04 3.23 3.49 1xruB1 TRP 257 HB3 -0.11 -0.08 -0.04 -0.04 3.23 2.96 1xruB1 TRP 257 HD1 -0.46 -0.07 -0.16 -0.04 7.22 6.49 1xruB1 TRP 257 HE1 -0.13 -0.13 -0.23 -0.04 10.20 9.67 1xruB1 TRP 257 HE3 0.13 0.05 -0.40 -0.04 7.59 7.34 1xruB1 TRP 257 HZ2 -0.09 -0.14 -0.11 -0.04 7.44 7.06 1xruB1 TRP 257 HZ3 0.08 -0.02 -0.18 -0.04 7.13 6.96 1xruB1 TRP 257 HH2 -0.13 -0.08 -0.12 -0.04 7.19 6.82 1xruB1 GLY 258 H 0.43 0.51 0.29 -0.55 8.43 9.11 1xruB1 GLY 258 HA2 0.12 0.35 0.88 -0.51 4.01 4.85 1xruB1 GLY 258 HA3 0.16 -0.03 0.26 -0.51 4.01 3.89 1xruB1 VAL 260 HA 0.05 0.20 0.26 -0.75 4.13 3.89 1xruB1 VAL 260 HB 0.00 -0.07 0.06 -0.04 2.12 2.07 1xruB1 VAL 260 HG13 0.03 -0.04 -0.09 -0.04 0.97 0.84 1xruB1 VAL 260 HG23 0.01 0.01 -0.12 -0.04 0.95 0.80 1xruB1 GLY 261 H -0.00 0.19 0.23 -0.55 8.43 8.30 1xruB1 GLY 261 HA2 0.00 -0.03 0.38 -0.51 4.01 3.85 1xruB1 GLY 261 HA3 -0.01 0.23 0.91 -0.51 4.01 4.63 1xruB1 GLU 262 H -0.00 0.50 0.33 -0.55 8.60 8.89 1xruB1 GLU 262 HA 0.00 0.15 0.74 -0.75 4.29 4.42 1xruB1 GLU 262 HB2 0.01 -0.05 0.19 -0.04 2.09 2.20 1xruB1 GLU 262 HB3 0.02 -0.01 0.14 -0.04 1.99 2.10 1xruB1 GLU 262 HG2 0.01 0.13 0.17 -0.04 2.34 2.61 1xruB1 GLU 262 HG3 -0.00 -0.03 -0.18 -0.04 2.34 2.09 1xruB1 ASN 263 H -0.05 0.34 -0.11 -0.55 8.53 8.17 1xruB1 ASN 263 HA -0.06 0.15 0.53 -0.75 4.76 4.63 1xruB1 ASN 263 HB2 -0.08 -0.10 0.13 -0.04 2.88 2.78 1xruB1 ASN 263 HB3 -0.04 0.08 -0.13 -0.04 2.79 2.66 1xruB1 ASN 263 HD21 -0.04 0.05 -0.05 -0.04 7.03 6.95 1xruB1 ASN 263 HD22 -0.03 -0.00 -0.07 -0.04 7.74 7.60 1xruB1 GLN 264 H -0.16 0.13 0.01 -0.55 8.47 7.89 1xruB1 GLN 264 HA -0.37 0.32 0.69 -0.75 4.36 4.25 1xruB1 GLN 264 HB2 -0.16 -0.05 0.05 -0.04 2.15 1.95 1xruB1 GLN 264 HB3 -0.20 -0.02 0.10 -0.04 2.02 1.86 1xruB1 GLN 264 HG2 -0.03 0.24 -0.28 -0.04 2.40 2.28 1xruB1 GLN 264 HG3 -0.05 -0.01 -0.30 -0.04 2.39 2.00 1xruB1 GLN 264 HE21 0.13 0.10 -0.48 -0.04 6.97 6.68 1xruB1 GLN 264 HE22 0.22 0.04 -0.32 -0.04 7.69 7.59 1xruB1 VAL 265 H -0.30 0.19 -0.30 -0.55 8.24 7.29 1xruB1 VAL 265 HA -0.33 0.11 0.68 -0.75 4.13 3.84 1xruB1 VAL 265 HB -0.13 0.06 0.15 -0.04 2.12 2.16 1xruB1 VAL 265 HG13 -0.06 -0.04 -0.07 -0.04 0.97 0.76 1xruB1 VAL 265 HG23 -0.11 -0.01 -0.02 -0.04 0.95 0.78 1xruB1 PHE 266 H -0.66 0.28 0.01 -0.55 8.34 7.41 1xruB1 PHE 266 HA -0.09 0.20 0.24 -0.75 4.62 4.22 1xruB1 PHE 266 HB2 -0.05 -0.04 -0.03 -0.04 3.15 2.99 1xruB1 PHE 266 HB3 -0.11 0.07 0.01 -0.04 3.06 3.00 1xruB1 PHE 266 HD2 -0.03 -0.00 -0.03 -0.04 7.28 7.17 1xruB1 PHE 266 HE2 0.06 -0.01 0.01 -0.04 7.38 7.40 1xruB1 PHE 266 HZ 0.06 -0.03 0.04 -0.04 7.32 7.35 1xruB1 ASP 267 H 0.02 -0.02 -0.44 -0.55 8.40 7.41 1xruB1 ASP 267 HA 0.04 0.22 0.62 -0.75 4.63 4.75 1xruB1 ASP 267 HB2 0.06 0.01 0.07 -0.04 2.71 2.81 1xruB1 ASP 267 HB3 0.06 0.00 -0.01 -0.04 2.70 2.71 1xruB1 ASP 268 H -0.04 0.46 -0.42 -0.55 8.40 7.86 1xruB1 ASP 268 HA 0.02 0.09 0.44 -0.75 4.63 4.43 1xruB1 ASP 268 HB2 -0.03 -0.11 0.02 -0.04 2.71 2.55 1xruB1 ASP 268 HB3 -0.06 0.27 0.11 -0.04 2.70 2.99 1xruB1 ASP 270 HA 0.11 -0.15 0.30 -0.75 4.63 4.13 1xruB1 ASP 270 HB2 0.05 -0.07 0.07 -0.04 2.71 2.71 1xruB1 ASP 270 HB3 0.03 -0.02 0.15 -0.04 2.70 2.82 1xruB1 HIS 271 H 0.37 0.01 0.13 -0.55 8.41 8.37 1xruB1 HIS 271 HA 0.04 0.20 0.56 -0.75 4.63 4.68 1xruB1 HIS 271 HB2 0.00 -0.09 0.10 -0.04 3.26 3.23 1xruB1 HIS 271 HB3 0.00 -0.01 -0.04 -0.04 3.20 3.11 1xruB1 HIS 271 HD2 -0.00 -0.01 -0.04 -0.04 6.97 6.87 1xruB1 HIS 271 HE1 -0.01 0.07 0.04 -0.04 7.75 7.80 1xruB1 VAL 272 H 0.04 0.73 0.24 -0.55 8.24 8.70 1xruB1 VAL 272 HA 0.02 0.11 0.95 -0.75 4.13 4.45 1xruB1 VAL 272 HB -0.05 0.01 -0.10 -0.04 2.12 1.94 1xruB1 VAL 272 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.66 1xruB1 VAL 272 HG23 -0.01 0.06 -0.24 -0.04 0.95 0.71 1xruB1 ALA 273 H 0.00 0.16 0.07 -0.55 8.40 8.08 1xruB1 ALA 273 HA -0.03 0.10 0.54 -0.75 4.34 4.20 1xruB1 ALA 273 HB3 -0.02 0.01 0.10 -0.04 1.41 1.45 1xruB1 VAL 274 H -0.09 0.19 0.23 -0.55 8.24 8.03 1xruB1 VAL 274 HA -0.09 0.15 0.34 -0.75 4.13 3.78 1xruB1 VAL 274 HB -0.19 0.06 0.17 -0.04 2.12 2.11 1xruB1 VAL 274 HG13 -0.13 -0.01 -0.06 -0.04 0.97 0.73 1xruB1 VAL 274 HG23 -0.18 0.02 0.01 -0.04 0.95 0.76 1xruB1 LYS 275 H -0.05 0.03 -0.37 -0.55 8.42 7.47 1xruB1 LYS 275 HA -0.04 0.06 0.37 -0.75 4.32 3.96 1xruB1 LYS 275 HB2 -0.03 0.04 0.04 -0.04 1.87 1.88 1xruB1 LYS 275 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.73 1xruB1 LYS 275 HG2 -0.03 -0.13 -0.05 -0.04 1.46 1.20 1xruB1 LYS 275 HG3 -0.02 0.11 -0.24 -0.04 1.46 1.26 1xruB1 LYS 275 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.60 1xruB1 LYS 275 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.58 1xruB1 LYS 275 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1xruB1 LYS 275 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.88 1xruB1 GLU 276 H -0.03 0.49 -0.37 -0.55 8.60 8.14 1xruB1 GLU 276 HA -0.01 0.05 0.43 -0.75 4.29 4.00 1xruB1 GLU 276 HB2 -0.02 0.15 0.03 -0.04 2.09 2.21 1xruB1 GLU 276 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.90 1xruB1 GLU 276 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 1xruB1 GLU 276 HG3 -0.02 -0.13 0.04 -0.04 2.34 2.19 1xruB1 ILE 277 H -0.03 0.18 -0.27 -0.55 8.25 7.57 1xruB1 ILE 277 HA -0.01 0.09 0.37 -0.75 4.18 3.87 1xruB1 ILE 277 HB -0.03 0.04 0.07 -0.04 1.89 1.93 1xruB1 ILE 277 HG12 -0.05 -0.06 0.02 -0.04 1.49 1.37 1xruB1 ILE 277 HG13 -0.05 -0.03 0.01 -0.04 1.21 1.10 1xruB1 ILE 277 HG23 -0.00 0.06 0.00 -0.04 0.93 0.94 1xruB1 ILE 277 HD13 -0.02 0.07 -0.09 -0.04 0.88 0.80 1xruB1 CYS 278 H -0.02 0.12 -0.36 -0.55 8.50 7.69 1xruB1 CYS 278 HA -0.01 0.23 0.64 -0.75 4.58 4.69 1xruB1 CYS 278 HB2 -0.01 -0.04 0.02 -0.04 2.97 2.90 1xruB1 CYS 278 HB3 -0.01 0.01 -0.07 -0.04 2.97 2.86