============================================================================= 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 35.552 29.066 81.264 -99.200 -91.000 HIS 14 0.900 38.500 27.879 88.733 -99.200 -91.000 PHE 27 1.000 33.484 20.607 90.186 -99.200 -91.000 PHE 33 1.000 21.249 11.022 104.580 -99.200 -91.000 TYR 38 0.840 18.705 22.517 107.907 -99.200 -91.000 TYR 41 0.840 22.145 29.013 96.524 -99.200 -91.000 HIS 43 0.900 26.049 31.127 93.886 -99.200 -91.000 TYR 72 0.840 6.514 30.706 102.431 -99.200 -91.000 PHE 73 1.000 14.269 25.072 101.656 -99.200 -91.000 TYR 97 0.840 1.670 14.547 102.384 -99.200 -91.000 HIS 101 0.900 14.597 1.503 102.401 -99.200 -91.000 TYR 106 0.840 6.884 18.775 93.431 -99.200 -91.000 PHE 116 1.000 12.103 17.005 105.758 -99.200 -91.000 PHE 127 1.000 12.597 11.831 105.933 -99.200 -91.000 TYR 128 0.840 20.168 13.350 97.838 -99.200 -91.000 TYR 129 0.840 17.549 19.117 101.281 -99.200 -91.000 HIS 135 0.900 10.273 30.926 87.835 -99.200 -91.000 TYR 138 0.840 3.325 22.405 88.043 -99.200 -91.000 TYR 167 0.840 11.401 6.965 93.973 -99.200 -91.000 PHE 168 1.000 10.030 13.382 93.631 -99.200 -91.000 TRP 190 1.040 31.909 0.775 84.160 -99.200 -91.000 TRP6 190 1.020 32.832 2.946 84.128 -99.200 -91.000 HIS 195 0.900 23.924 12.295 80.043 -99.200 -91.000 HIS 197 0.900 22.763 17.182 81.202 -99.200 -91.000 TYR 203 0.840 24.835 10.984 88.382 -99.200 -91.000 PHE 204 1.000 23.043 10.576 99.047 -99.200 -91.000 TYR 205 0.840 27.933 7.871 92.940 -99.200 -91.000 PHE 206 1.000 21.161 5.724 98.015 -99.200 -91.000 PHE 214 1.000 38.539 4.758 91.868 -99.200 -91.000 HIS 215 0.900 30.466 11.481 89.505 -99.200 -91.000 HIS 223 0.900 40.213 9.735 89.360 -99.200 -91.000 HIS 226 0.900 32.860 8.528 102.668 -99.200 -91.000 TRP 236 1.040 31.652 23.151 82.457 -99.200 -91.000 TRP6 236 1.020 33.188 21.652 83.443 -99.200 -91.000 HIS 239 0.900 26.070 14.297 84.378 -99.200 -91.000 TYR 247 0.840 27.551 2.432 92.266 -99.200 -91.000 PHE 249 1.000 23.209 6.506 89.919 -99.200 -91.000 TRP 251 1.040 18.373 9.757 88.156 -99.200 -91.000 TRP6 251 1.020 16.746 11.205 87.239 -99.200 -91.000 PHE 259 1.000 13.420 14.187 81.569 -99.200 -91.000 HIS 263 0.900 22.501 10.267 73.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xruA1 GLY -2 HA2 0.00 -0.09 0.10 -0.51 4.01 3.52 1xruA1 GLY -2 HA3 0.01 -0.10 0.16 -0.51 4.01 3.57 1xruA1 SER -1 H 0.02 -0.02 0.04 -0.55 8.46 7.95 1xruA1 SER -1 HA -0.06 -0.02 0.42 -0.75 4.49 4.07 1xruA1 SER -1 HB2 -0.05 -0.09 0.12 -0.04 3.95 3.90 1xruA1 SER -1 HB3 0.08 -0.02 0.04 -0.04 3.93 3.99 1xruA1 ALA 0 H -0.06 0.02 0.19 -0.55 8.40 8.00 1xruA1 ALA 0 HA -0.01 0.07 0.41 -0.75 4.34 4.06 1xruA1 ALA 0 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.43 1xruA1 MET 1 H 0.01 0.17 0.14 -0.55 8.47 8.24 1xruA1 MET 1 HA 0.05 0.18 0.88 -0.75 4.52 4.87 1xruA1 MET 1 HB2 0.04 0.00 -0.10 -0.04 2.15 2.06 1xruA1 MET 1 HB3 0.01 -0.03 0.11 -0.04 2.03 2.08 1xruA1 MET 1 HG2 -0.01 0.01 -0.11 -0.04 2.63 2.48 1xruA1 MET 1 HG3 0.03 -0.07 -0.38 -0.04 2.56 2.10 1xruA1 MET 1 HE3 0.18 0.01 -0.16 -0.04 2.10 2.09 1xruA1 ASP 2 H 0.05 0.25 0.10 -0.55 8.40 8.25 1xruA1 ASP 2 HA 0.03 0.03 0.60 -0.75 4.63 4.54 1xruA1 ASP 2 HB2 0.02 -0.04 0.13 -0.04 2.71 2.77 1xruA1 ASP 2 HB3 0.03 0.05 0.27 -0.04 2.70 3.02 1xruA1 VAL 3 H 0.05 0.16 0.25 -0.55 8.24 8.15 1xruA1 VAL 3 HA 0.15 0.28 1.00 -0.75 4.13 4.81 1xruA1 VAL 3 HB 0.06 -0.07 0.16 -0.04 2.12 2.23 1xruA1 VAL 3 HG13 0.23 -0.01 -0.19 -0.04 0.97 0.95 1xruA1 VAL 3 HG23 -0.01 0.04 -0.09 -0.04 0.95 0.86 1xruA1 ARG 4 H 0.18 0.86 0.42 -0.55 8.46 9.37 1xruA1 ARG 4 HA 0.06 0.11 1.00 -0.75 4.34 4.75 1xruA1 ARG 4 HB2 0.08 -0.12 0.17 -0.04 1.90 1.99 1xruA1 ARG 4 HB3 0.02 0.13 0.13 -0.04 1.80 2.04 1xruA1 ARG 4 HG2 0.05 -0.04 -0.17 -0.04 1.67 1.48 1xruA1 ARG 4 HG3 0.02 0.09 -0.06 -0.04 1.67 1.68 1xruA1 ARG 4 HD2 -0.03 0.20 0.09 -0.04 3.22 3.45 1xruA1 ARG 4 HD3 0.02 -0.04 -0.23 -0.04 3.22 2.93 1xruA1 GLN 5 H 0.05 0.13 0.17 -0.55 8.47 8.28 1xruA1 GLN 5 HA 0.10 0.03 0.57 -0.75 4.36 4.31 1xruA1 GLN 5 HB2 0.03 0.01 0.12 -0.04 2.15 2.28 1xruA1 GLN 5 HB3 0.02 0.05 0.17 -0.04 2.02 2.21 1xruA1 GLN 5 HG2 -0.12 -0.01 0.04 -0.04 2.40 2.26 1xruA1 GLN 5 HG3 0.00 0.04 0.04 -0.04 2.39 2.43 1xruA1 GLN 5 HE21 0.01 -0.05 0.03 -0.04 6.97 6.91 1xruA1 GLN 5 HE22 0.00 0.04 0.03 -0.04 7.69 7.73 1xruA1 SER 6 H 0.08 0.05 0.16 -0.55 8.46 8.20 1xruA1 SER 6 HA 0.15 0.14 0.49 -0.75 4.49 4.52 1xruA1 SER 6 HB2 0.12 -0.05 0.04 -0.04 3.95 4.02 1xruA1 SER 6 HB3 0.16 -0.01 0.04 -0.04 3.93 4.07 1xruA1 ILE 7 H 0.26 0.23 0.14 -0.55 8.25 8.33 1xruA1 ILE 7 HA 0.25 0.08 0.74 -0.75 4.18 4.49 1xruA1 ILE 7 HB 0.11 0.15 -0.30 -0.04 1.89 1.81 1xruA1 ILE 7 HG12 0.29 0.06 -0.19 -0.04 1.49 1.61 1xruA1 ILE 7 HG13 0.14 -0.13 0.09 -0.04 1.21 1.27 1xruA1 ILE 7 HG23 0.52 0.01 -0.08 -0.04 0.93 1.34 1xruA1 ILE 7 HD13 -0.28 0.02 -0.11 -0.04 0.88 0.46 1xruA1 HIS 8 H 0.35 0.14 0.15 -0.55 8.41 8.51 1xruA1 HIS 8 HA 0.11 0.14 0.62 -0.75 4.63 4.75 1xruA1 HIS 8 HB2 0.09 0.09 0.11 -0.04 3.26 3.52 1xruA1 HIS 8 HB3 0.09 -0.08 0.13 -0.04 3.20 3.30 1xruA1 HIS 8 HD2 0.02 0.06 0.03 -0.04 6.97 7.03 1xruA1 HIS 8 HE1 -0.10 0.08 0.03 -0.04 7.75 7.72 1xruA1 SER 9 H -0.78 0.20 0.19 -0.55 8.46 7.53 1xruA1 SER 9 HA -1.52 0.16 0.36 -0.75 4.49 2.73 1xruA1 SER 9 HB2 -1.00 0.08 0.06 -0.04 3.95 3.04 1xruA1 SER 9 HB3 -2.04 0.07 0.13 -0.04 3.93 2.05 1xruA1 ALA 10 H 0.56 0.04 -0.21 -0.55 8.40 8.24 1xruA1 ALA 10 HA -0.04 0.15 0.39 -0.75 4.34 4.08 1xruA1 ALA 10 HB3 -0.10 0.01 0.03 -0.04 1.41 1.31 1xruA1 HIS 11 H 0.17 0.15 -0.35 -0.55 8.41 7.83 1xruA1 HIS 11 HA -0.01 0.09 0.52 -0.75 4.63 4.48 1xruA1 HIS 11 HB2 0.00 -0.07 0.08 -0.04 3.26 3.24 1xruA1 HIS 11 HB3 0.11 0.11 0.18 -0.04 3.20 3.55 1xruA1 HIS 11 HD2 0.03 -0.02 -0.01 -0.04 6.97 6.92 1xruA1 HIS 11 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 1xruA1 ALA 12 H 0.10 0.45 -0.01 -0.55 8.40 8.39 1xruA1 ALA 12 HA 0.08 0.02 0.35 -0.75 4.34 4.03 1xruA1 ALA 12 HB3 0.37 0.03 0.03 -0.04 1.41 1.80 1xruA1 LYS 13 H -0.01 0.34 -0.33 -0.55 8.42 7.87 1xruA1 LYS 13 HA 0.05 0.14 0.39 -0.75 4.32 4.14 1xruA1 LYS 13 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.94 1xruA1 LYS 13 HB3 -0.05 0.01 0.11 -0.04 1.79 1.82 1xruA1 LYS 13 HG2 -0.03 -0.00 0.08 -0.04 1.46 1.46 1xruA1 LYS 13 HG3 0.00 0.05 -0.22 -0.04 1.46 1.25 1xruA1 LYS 13 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.55 1xruA1 LYS 13 HD3 -0.02 -0.07 -0.00 -0.04 1.68 1.54 1xruA1 LYS 13 HE2 -0.00 -0.00 -0.06 -0.04 2.99 2.88 1xruA1 LYS 13 HE3 -0.01 0.06 0.01 -0.04 2.99 3.01 1xruA1 THR 14 H 0.08 0.41 -0.56 -0.55 8.28 7.67 1xruA1 THR 14 HA 0.04 0.15 0.83 -0.75 4.39 4.65 1xruA1 THR 14 HB 0.05 -0.11 0.12 -0.04 4.32 4.34 1xruA1 THR 14 HG23 0.03 0.02 -0.00 -0.04 1.22 1.23 1xruA1 LEU 15 H 0.08 0.41 -0.12 -0.55 8.37 8.19 1xruA1 LEU 15 HA 0.06 -0.07 0.51 -0.75 4.35 4.09 1xruA1 LEU 15 HB2 0.09 0.18 0.10 -0.04 1.64 1.97 1xruA1 LEU 15 HB3 0.04 -0.16 -0.10 -0.04 1.64 1.39 1xruA1 LEU 15 HG 0.00 0.11 0.03 -0.04 1.64 1.74 1xruA1 LEU 15 HD13 -0.06 0.03 -0.12 -0.04 0.93 0.74 1xruA1 LEU 15 HD23 0.02 -0.04 -0.06 -0.04 0.89 0.78 1xruA1 ASP 16 H 0.03 -0.01 0.20 -0.55 8.40 8.07 1xruA1 ASP 16 HA 0.02 0.28 0.63 -0.75 4.63 4.81 1xruA1 ASP 16 HB2 0.01 -0.10 0.24 -0.04 2.71 2.82 1xruA1 ASP 16 HB3 0.02 0.13 0.15 -0.04 2.70 2.95 1xruA1 THR 17 H 0.00 0.15 0.18 -0.55 8.28 8.07 1xruA1 THR 17 HA -0.01 0.21 0.41 -0.75 4.39 4.25 1xruA1 THR 17 HB 0.01 -0.09 0.19 -0.04 4.32 4.38 1xruA1 THR 17 HG23 0.00 0.03 -0.06 -0.04 1.22 1.15 1xruA1 GLN 18 H 0.01 0.07 -0.03 -0.55 8.47 7.97 1xruA1 GLN 18 HA 0.00 0.14 0.46 -0.75 4.36 4.21 1xruA1 GLN 18 HB2 0.01 0.00 0.12 -0.04 2.15 2.24 1xruA1 GLN 18 HB3 0.01 -0.03 0.04 -0.04 2.02 2.00 1xruA1 GLN 18 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 1xruA1 GLN 18 HG3 0.00 0.02 -0.07 -0.04 2.39 2.30 1xruA1 GLN 18 HE21 -0.00 0.07 0.01 -0.04 6.97 7.01 1xruA1 GLN 18 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.67 1xruA1 GLY 19 H 0.01 -0.01 -0.33 -0.55 8.43 7.56 1xruA1 GLY 19 HA2 -0.01 0.06 0.40 -0.51 4.01 3.95 1xruA1 GLY 19 HA3 0.01 -0.02 0.29 -0.51 4.01 3.77 1xruA1 LEU 20 H 0.04 0.55 -0.22 -0.55 8.37 8.19 1xruA1 LEU 20 HA 0.13 0.04 0.44 -0.75 4.35 4.20 1xruA1 LEU 20 HB2 0.07 0.10 0.13 -0.04 1.64 1.91 1xruA1 LEU 20 HB3 0.21 0.01 -0.03 -0.04 1.64 1.79 1xruA1 LEU 20 HG 0.08 0.11 -0.14 -0.04 1.64 1.65 1xruA1 LEU 20 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1xruA1 LEU 20 HD23 0.26 0.01 0.00 -0.04 0.89 1.12 1xruA1 ARG 21 H 0.03 0.36 -0.13 -0.55 8.46 8.17 1xruA1 ARG 21 HA 0.04 0.03 0.47 -0.75 4.34 4.12 1xruA1 ARG 21 HB2 0.00 0.02 0.19 -0.04 1.90 2.08 1xruA1 ARG 21 HB3 -0.00 -0.00 0.03 -0.04 1.80 1.79 1xruA1 ARG 21 HG2 0.00 0.01 0.06 -0.04 1.67 1.70 1xruA1 ARG 21 HG3 0.02 0.20 0.14 -0.04 1.67 1.99 1xruA1 ARG 21 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.11 1xruA1 ARG 21 HD3 -0.00 -0.11 -0.02 -0.04 3.22 3.05 1xruA1 ASN 22 H -0.02 0.53 -0.08 -0.55 8.53 8.41 1xruA1 ASN 22 HA -0.03 0.02 0.38 -0.75 4.76 4.38 1xruA1 ASN 22 HB2 -0.05 0.06 0.14 -0.04 2.88 2.99 1xruA1 ASN 22 HB3 -0.04 -0.05 0.04 -0.04 2.79 2.70 1xruA1 ASN 22 HD21 -0.00 -0.10 -0.05 -0.04 7.03 6.83 1xruA1 ASN 22 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 1xruA1 GLU 23 H -0.18 0.28 -0.34 -0.55 8.60 7.81 1xruA1 GLU 23 HA -0.23 0.07 0.72 -0.75 4.29 4.10 1xruA1 GLU 23 HB2 -0.93 0.06 0.17 -0.04 2.09 1.36 1xruA1 GLU 23 HB3 -1.03 -0.03 -0.02 -0.04 1.99 0.88 1xruA1 GLU 23 HG2 -0.22 0.11 0.05 -0.04 2.34 2.23 1xruA1 GLU 23 HG3 -0.37 -0.09 -0.02 -0.04 2.34 1.83 1xruA1 PHE 24 H -0.19 0.54 0.14 -0.55 8.34 8.28 1xruA1 PHE 24 HA -0.01 0.18 0.92 -0.75 4.62 4.96 1xruA1 PHE 24 HB2 -0.00 0.01 0.08 -0.04 3.15 3.20 1xruA1 PHE 24 HB3 -0.02 0.09 0.17 -0.04 3.06 3.26 1xruA1 PHE 24 HD2 -0.00 0.06 0.02 -0.04 7.28 7.31 1xruA1 PHE 24 HE2 0.04 -0.07 -0.03 -0.04 7.38 7.29 1xruA1 PHE 24 HZ 0.19 -0.14 -0.05 -0.04 7.32 7.28 1xruA1 LEU 25 H 0.05 0.37 0.12 -0.55 8.37 8.35 1xruA1 LEU 25 HA 0.04 0.26 0.95 -0.75 4.35 4.85 1xruA1 LEU 25 HB2 0.03 -0.08 0.05 -0.04 1.64 1.60 1xruA1 LEU 25 HB3 0.01 0.06 0.19 -0.04 1.64 1.86 1xruA1 LEU 25 HG -0.03 -0.08 -0.47 -0.04 1.64 1.02 1xruA1 LEU 25 HD13 -0.04 0.07 -0.14 -0.04 0.93 0.78 1xruA1 LEU 25 HD23 -0.06 -0.03 -0.07 -0.04 0.89 0.69 1xruA1 VAL 26 H 0.03 0.84 0.28 -0.55 8.24 8.84 1xruA1 VAL 26 HA 0.01 0.11 0.78 -0.75 4.13 4.27 1xruA1 VAL 26 HB 0.04 -0.13 0.17 -0.04 2.12 2.16 1xruA1 VAL 26 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 1xruA1 VAL 26 HG23 0.02 0.04 -0.19 -0.04 0.95 0.78 1xruA1 GLU 27 H -0.01 0.18 0.01 -0.55 8.60 8.24 1xruA1 GLU 27 HA -0.06 0.18 0.51 -0.75 4.29 4.16 1xruA1 GLU 27 HB2 -0.00 -0.05 0.05 -0.04 2.09 2.05 1xruA1 GLU 27 HB3 -0.02 -0.00 0.03 -0.04 1.99 1.95 1xruA1 GLU 27 HG2 -0.07 0.06 -0.08 -0.04 2.34 2.21 1xruA1 GLU 27 HG3 -0.02 0.09 -0.09 -0.04 2.34 2.27 1xruA1 LYS 28 H 0.01 0.11 -0.11 -0.55 8.42 7.88 1xruA1 LYS 28 HA 0.06 0.23 0.96 -0.75 4.32 4.82 1xruA1 LYS 28 HB2 0.02 -0.03 0.10 -0.04 1.87 1.91 1xruA1 LYS 28 HB3 0.03 -0.00 -0.10 -0.04 1.79 1.68 1xruA1 LYS 28 HG2 0.06 0.09 -0.08 -0.04 1.46 1.49 1xruA1 LYS 28 HG3 0.04 -0.07 -0.24 -0.04 1.46 1.15 1xruA1 LYS 28 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1xruA1 LYS 28 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 1xruA1 LYS 28 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 1xruA1 LYS 28 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 1xruA1 VAL 29 H 0.03 0.27 0.11 -0.55 8.24 8.10 1xruA1 VAL 29 HA -0.15 0.17 0.81 -0.75 4.13 4.20 1xruA1 VAL 29 HB -0.17 0.11 0.01 -0.04 2.12 2.03 1xruA1 VAL 29 HG13 -0.99 -0.04 -0.32 -0.04 0.97 -0.42 1xruA1 VAL 29 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.69 1xruA1 PHE 30 H 0.08 0.16 0.09 -0.55 8.34 8.11 1xruA1 PHE 30 HA 0.04 0.18 0.86 -0.75 4.62 4.94 1xruA1 PHE 30 HB2 0.08 0.03 0.08 -0.04 3.15 3.29 1xruA1 PHE 30 HB3 0.04 -0.01 -0.13 -0.04 3.06 2.92 1xruA1 PHE 30 HD2 0.10 0.01 -0.10 -0.04 7.28 7.25 1xruA1 PHE 30 HE2 0.15 0.00 -0.23 -0.04 7.38 7.26 1xruA1 PHE 30 HZ -0.03 0.06 -0.31 -0.04 7.32 7.00 1xruA1 VAL 31 H 0.17 0.32 -0.05 -0.55 8.24 8.13 1xruA1 VAL 31 HA 0.08 0.13 0.76 -0.75 4.13 4.35 1xruA1 VAL 31 HB 0.03 -0.00 -0.14 -0.04 2.12 1.97 1xruA1 VAL 31 HG13 0.02 0.03 -0.13 -0.04 0.97 0.84 1xruA1 VAL 31 HG23 0.03 0.02 -0.38 -0.04 0.95 0.58 1xruA1 ALA 32 H 0.05 0.14 0.04 -0.55 8.40 8.08 1xruA1 ALA 32 HA 0.05 0.01 0.33 -0.75 4.34 3.97 1xruA1 ALA 32 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1xruA1 ASP 33 H 0.05 0.08 0.20 -0.55 8.40 8.18 1xruA1 ASP 33 HA 0.06 -0.05 0.41 -0.75 4.63 4.29 1xruA1 ASP 33 HB2 0.02 0.18 -0.14 -0.04 2.71 2.74 1xruA1 ASP 33 HB3 0.03 0.04 0.25 -0.04 2.70 2.98 1xruA1 GLU 34 H 0.06 0.41 -0.11 -0.55 8.60 8.42 1xruA1 GLU 34 HA -0.02 0.08 0.77 -0.75 4.29 4.37 1xruA1 GLU 34 HB2 -0.01 0.01 -0.19 -0.04 2.09 1.86 1xruA1 GLU 34 HB3 -0.13 0.00 0.10 -0.04 1.99 1.92 1xruA1 GLU 34 HG2 -0.01 0.21 -0.53 -0.04 2.34 1.98 1xruA1 GLU 34 HG3 -0.03 -0.07 -0.14 -0.04 2.34 2.05 1xruA1 TYR 35 H -0.30 0.22 0.24 -0.55 8.29 7.89 1xruA1 TYR 35 HA 0.02 0.36 1.07 -0.75 4.56 5.26 1xruA1 TYR 35 HB2 -0.07 0.12 0.02 -0.04 3.06 3.10 1xruA1 TYR 35 HB3 -0.08 -0.12 -0.07 -0.04 2.98 2.67 1xruA1 TYR 35 HD2 -0.04 0.08 -0.23 -0.04 7.15 6.92 1xruA1 TYR 35 HE2 -0.07 0.03 -0.04 -0.04 6.85 6.72 1xruA1 THR 36 H 0.15 0.53 0.30 -0.55 8.28 8.71 1xruA1 THR 36 HA -0.00 0.17 0.78 -0.75 4.39 4.58 1xruA1 THR 36 HB -0.01 0.09 0.18 -0.04 4.32 4.54 1xruA1 THR 36 HG23 -0.01 -0.02 -0.26 -0.04 1.22 0.90 1xruA1 VAL 38 HA 0.06 -0.02 0.44 -0.75 4.13 3.86 1xruA1 VAL 38 HB -0.03 -0.01 0.12 -0.04 2.12 2.16 1xruA1 VAL 38 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 1xruA1 VAL 38 HG23 -0.00 -0.04 0.07 -0.04 0.95 0.93 1xruA1 TYR 39 H 0.17 0.50 0.23 -0.55 8.29 8.64 1xruA1 TYR 39 HA 0.00 0.23 0.91 -0.75 4.56 4.95 1xruA1 TYR 39 HB2 0.01 -0.02 -0.05 -0.04 3.06 2.96 1xruA1 TYR 39 HB3 -0.00 -0.10 0.07 -0.04 2.98 2.91 1xruA1 TYR 39 HD2 -0.11 -0.05 -0.34 -0.04 7.15 6.61 1xruA1 TYR 39 HE2 -0.47 -0.06 -0.15 -0.04 6.85 6.13 1xruA1 SER 40 H -0.27 0.77 0.25 -0.55 8.46 8.67 1xruA1 SER 40 HA 0.10 0.22 1.03 -0.75 4.49 5.09 1xruA1 SER 40 HB2 0.01 0.06 -0.01 -0.04 3.95 3.97 1xruA1 SER 40 HB3 -0.07 0.14 0.15 -0.04 3.93 4.12 1xruA1 HIS 41 H 0.27 0.69 0.19 -0.55 8.41 9.02 1xruA1 HIS 41 HA 0.14 0.09 0.46 -0.75 4.63 4.57 1xruA1 HIS 41 HB2 0.11 -0.01 0.14 -0.04 3.26 3.47 1xruA1 HIS 41 HB3 0.11 -0.08 0.16 -0.04 3.20 3.34 1xruA1 HIS 41 HD2 0.14 -0.03 0.04 -0.04 6.97 7.07 1xruA1 HIS 41 HE1 0.00 0.01 -0.09 -0.04 7.75 7.62 1xruA1 ILE 42 H 0.07 0.17 -0.65 -0.55 8.25 7.28 1xruA1 ILE 42 HA 0.08 0.03 0.66 -0.75 4.18 4.19 1xruA1 ILE 42 HB 0.03 0.09 0.07 -0.04 1.89 2.04 1xruA1 ILE 42 HG12 0.10 -0.12 0.03 -0.04 1.49 1.46 1xruA1 ILE 42 HG13 0.11 -0.04 -0.09 -0.04 1.21 1.15 1xruA1 ILE 42 HG23 0.01 0.03 -0.08 -0.04 0.93 0.85 1xruA1 ILE 42 HD13 0.08 0.02 -0.08 -0.04 0.88 0.85 1xruA1 ASP 43 H 0.04 0.21 0.09 -0.55 8.40 8.19 1xruA1 ASP 43 HA 0.01 -0.03 0.27 -0.75 4.63 4.13 1xruA1 ASP 43 HB2 -0.01 0.32 -0.15 -0.04 2.71 2.83 1xruA1 ASP 43 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.72 1xruA1 ARG 44 H -0.07 -0.00 -0.77 -0.55 8.46 7.06 1xruA1 ARG 44 HA -0.50 0.24 0.28 -0.75 4.34 3.61 1xruA1 ARG 44 HB2 -0.08 0.12 -0.12 -0.04 1.90 1.78 1xruA1 ARG 44 HB3 -0.18 -0.03 0.15 -0.04 1.80 1.70 1xruA1 ARG 44 HG2 0.04 -0.00 -0.02 -0.04 1.67 1.65 1xruA1 ARG 44 HG3 0.02 -0.09 -0.16 -0.04 1.67 1.40 1xruA1 ARG 44 HD2 0.05 0.01 -0.07 -0.04 3.22 3.16 1xruA1 ARG 44 HD3 0.11 0.01 -0.02 -0.04 3.22 3.28 1xruA1 ILE 45 H -0.17 0.19 -0.22 -0.55 8.25 7.50 1xruA1 ILE 45 HA -0.13 0.23 0.76 -0.75 4.18 4.29 1xruA1 ILE 45 HB -0.06 0.02 0.00 -0.04 1.89 1.82 1xruA1 ILE 45 HG12 -0.07 0.01 -0.12 -0.04 1.49 1.27 1xruA1 ILE 45 HG13 -0.05 0.01 -0.03 -0.04 1.21 1.10 1xruA1 ILE 45 HG23 -0.06 0.01 -0.06 -0.04 0.93 0.78 1xruA1 ILE 45 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.72 1xruA1 ILE 46 H -0.07 0.58 0.44 -0.55 8.25 8.66 1xruA1 ILE 46 HA -0.07 0.36 1.12 -0.75 4.18 4.84 1xruA1 ILE 46 HB 0.16 -0.13 0.12 -0.04 1.89 2.00 1xruA1 ILE 46 HG12 0.02 -0.01 -0.12 -0.04 1.49 1.34 1xruA1 ILE 46 HG13 -0.14 0.13 -0.25 -0.04 1.21 0.90 1xruA1 ILE 46 HG23 0.25 -0.00 -0.22 -0.04 0.93 0.92 1xruA1 ILE 46 HD13 0.31 -0.04 -0.13 -0.04 0.88 0.99 1xruA1 VAL 47 H -0.08 0.78 0.37 -0.55 8.24 8.77 1xruA1 VAL 47 HA -0.53 0.23 1.12 -0.75 4.13 4.20 1xruA1 VAL 47 HB -0.26 0.00 0.06 -0.04 2.12 1.88 1xruA1 VAL 47 HG13 -0.10 0.00 -0.21 -0.04 0.97 0.62 1xruA1 VAL 47 HG23 -0.08 0.02 -0.08 -0.04 0.95 0.76 1xruA1 GLY 48 H -1.22 0.49 0.35 -0.55 8.43 7.50 1xruA1 GLY 48 HA2 -0.33 0.02 0.33 -0.51 4.01 3.52 1xruA1 GLY 48 HA3 -0.40 0.30 0.45 -0.51 4.01 3.85 1xruA1 GLY 49 H -0.10 0.21 0.36 -0.55 8.43 8.35 1xruA1 GLY 49 HA2 -0.07 0.30 0.97 -0.51 4.01 4.70 1xruA1 GLY 49 HA3 -0.53 0.02 0.24 -0.51 4.01 3.23 1xruA1 ILE 50 H 0.39 0.47 0.18 -0.55 8.25 8.73 1xruA1 ILE 50 HA 0.17 0.38 0.93 -0.75 4.18 4.91 1xruA1 ILE 50 HB -0.12 -0.06 0.03 -0.04 1.89 1.70 1xruA1 ILE 50 HG12 -0.04 0.03 -0.15 -0.04 1.49 1.30 1xruA1 ILE 50 HG13 -0.03 0.01 -0.53 -0.04 1.21 0.62 1xruA1 ILE 50 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.74 1xruA1 ILE 50 HD13 -1.25 -0.01 -0.19 -0.04 0.88 -0.62 1xruA1 PRO 52 HA 0.09 -0.12 0.34 -0.51 4.44 4.25 1xruA1 PRO 52 HB2 0.15 -0.20 -0.02 -0.04 2.28 2.18 1xruA1 PRO 52 HB3 0.14 0.16 0.13 -0.04 2.02 2.41 1xruA1 PRO 52 HG2 0.42 -0.10 -0.53 -0.04 2.03 1.78 1xruA1 PRO 52 HG3 0.24 -0.00 -0.25 -0.04 2.03 1.98 1xruA1 PRO 52 HD2 0.18 0.00 0.41 -0.04 3.68 4.24 1xruA1 PRO 52 HD3 0.28 0.05 -10.36 -0.04 3.65 -6.42 1xruA1 ILE 53 H 0.05 -0.01 0.20 -0.55 8.25 7.94 1xruA1 ILE 53 HA 0.03 0.27 1.02 -0.75 4.18 4.74 1xruA1 ILE 53 HB 0.02 -0.15 0.21 -0.04 1.89 1.93 1xruA1 ILE 53 HG12 0.00 0.20 -0.08 -0.04 1.49 1.58 1xruA1 ILE 53 HG13 0.02 -0.18 -0.23 -0.04 1.21 0.77 1xruA1 ILE 53 HG23 0.01 0.04 -0.03 -0.04 0.93 0.91 1xruA1 ILE 53 HD13 0.01 0.02 -0.00 -0.04 0.88 0.86 1xruA1 THR 54 H 0.03 0.08 0.22 -0.55 8.28 8.06 1xruA1 THR 54 HA 0.02 0.21 0.78 -0.75 4.39 4.64 1xruA1 THR 54 HB 0.02 0.02 0.14 -0.04 4.32 4.45 1xruA1 THR 54 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 1xruA1 LYS 55 H 0.04 -0.02 0.05 -0.55 8.42 7.94 1xruA1 LYS 55 HA 0.03 0.16 0.73 -0.75 4.32 4.49 1xruA1 LYS 55 HB2 0.03 0.02 0.15 -0.04 1.87 2.03 1xruA1 LYS 55 HB3 0.03 0.02 -0.13 -0.04 1.79 1.66 1xruA1 LYS 55 HG2 0.04 -0.24 0.06 -0.04 1.46 1.28 1xruA1 LYS 55 HG3 0.05 0.19 -0.22 -0.04 1.46 1.44 1xruA1 LYS 55 HD2 0.03 0.15 0.07 -0.04 1.69 1.89 1xruA1 LYS 55 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 1xruA1 LYS 55 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1xruA1 LYS 55 HE3 0.02 -0.08 -0.01 -0.04 2.99 2.88 1xruA1 THR 56 H 0.04 0.09 0.14 -0.55 8.28 8.00 1xruA1 THR 56 HA 0.10 0.20 0.73 -0.75 4.39 4.66 1xruA1 THR 56 HB 0.06 0.07 -0.01 -0.04 4.32 4.40 1xruA1 THR 56 HG23 0.04 -0.02 -0.07 -0.04 1.22 1.13 1xruA1 VAL 57 H 0.16 0.62 0.32 -0.55 8.24 8.79 1xruA1 VAL 57 HA 0.12 0.16 0.87 -0.75 4.13 4.52 1xruA1 VAL 57 HB 0.16 -0.03 0.04 -0.04 2.12 2.25 1xruA1 VAL 57 HG13 0.21 0.02 -0.22 -0.04 0.97 0.94 1xruA1 VAL 57 HG23 0.11 0.05 -0.30 -0.04 0.95 0.78 1xruA1 SER 58 H 0.10 0.22 0.15 -0.55 8.46 8.39 1xruA1 SER 58 HA 0.11 0.37 1.22 -0.75 4.49 5.44 1xruA1 SER 58 HB2 -0.00 0.01 -0.05 -0.04 3.95 3.87 1xruA1 SER 58 HB3 0.02 -0.05 -0.16 -0.04 3.93 3.70 1xruA1 VAL 59 H -0.01 0.59 0.34 -0.55 8.24 8.61 1xruA1 VAL 59 HA -0.21 0.11 0.85 -0.75 4.13 4.12 1xruA1 VAL 59 HB -0.59 -0.01 -0.01 -0.04 2.12 1.46 1xruA1 VAL 59 HG13 -0.79 0.03 -0.21 -0.04 0.97 -0.05 1xruA1 VAL 59 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 1xruA1 GLY 60 H -0.06 0.06 0.04 -0.55 8.43 7.92 1xruA1 GLY 60 HA2 0.12 0.17 0.52 -0.51 4.01 4.31 1xruA1 GLY 60 HA3 0.03 0.07 0.60 -0.51 4.01 4.20 1xruA1 GLY 61 H 0.04 0.18 0.17 -0.55 8.43 8.28 1xruA1 GLY 61 HA2 0.11 0.39 0.59 -0.51 4.01 4.60 1xruA1 GLY 61 HA3 0.05 0.07 0.42 -0.51 4.01 4.04 1xruA1 GLU 62 H 0.03 0.07 0.01 -0.55 8.60 8.16 1xruA1 GLU 62 HA 0.02 0.14 0.41 -0.75 4.29 4.11 1xruA1 VAL 63 H -0.02 -0.06 -0.16 -0.55 8.24 7.45 1xruA1 VAL 63 HA -0.01 0.16 0.34 -0.75 4.13 3.86 1xruA1 VAL 63 HB -0.19 -0.12 0.05 -0.04 2.12 1.82 1xruA1 VAL 63 HG13 -0.37 0.05 -0.16 -0.04 0.97 0.45 1xruA1 VAL 63 HG23 -0.25 0.01 0.03 -0.04 0.95 0.70 1xruA1 GLY 64 H 0.07 0.30 -0.35 -0.55 8.43 7.91 1xruA1 GLY 64 HA2 0.10 0.07 -0.01 -0.51 4.01 3.67 1xruA1 GLY 64 HA3 0.08 -0.06 -0.25 -0.51 4.01 3.27 1xruA1 LYS 65 H 0.04 0.46 -0.18 -0.55 8.42 8.18 1xruA1 LYS 65 HA 0.02 0.16 0.36 -0.75 4.32 4.10 1xruA1 LYS 65 HB2 0.02 0.11 0.18 -0.04 1.87 2.14 1xruA1 LYS 65 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 1xruA1 LYS 65 HG2 0.02 -0.10 0.01 -0.04 1.46 1.35 1xruA1 LYS 65 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 1xruA1 LYS 65 HD2 0.04 0.12 0.05 -0.04 1.69 1.86 1xruA1 LYS 65 HD3 0.04 0.21 0.01 -0.04 1.68 1.90 1xruA1 LYS 65 HE2 0.03 -0.10 -0.01 -0.04 2.99 2.87 1xruA1 LYS 65 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 1xruA1 GLN 66 H 0.02 0.33 -0.36 -0.55 8.47 7.92 1xruA1 GLN 66 HA 0.00 0.01 0.41 -0.75 4.36 4.03 1xruA1 GLN 66 HB2 0.02 0.18 0.09 -0.04 2.15 2.40 1xruA1 GLN 66 HB3 0.01 -0.02 0.02 -0.04 2.02 1.98 1xruA1 GLN 66 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 1xruA1 GLN 66 HG3 0.02 0.09 0.01 -0.04 2.39 2.47 1xruA1 GLN 66 HE21 0.02 0.57 -0.12 -0.04 6.97 7.39 1xruA1 GLN 66 HE22 0.01 -0.02 -0.09 -0.04 7.69 7.55 1xruA1 LEU 67 H 0.04 0.37 -0.48 -0.55 8.37 7.74 1xruA1 LEU 67 HA 0.01 0.14 0.70 -0.75 4.35 4.44 1xruA1 LEU 67 HB2 0.06 -0.01 0.04 -0.04 1.64 1.69 1xruA1 LEU 67 HB3 0.06 -0.05 0.11 -0.04 1.64 1.72 1xruA1 LEU 67 HG 0.13 0.13 -0.11 -0.04 1.64 1.74 1xruA1 LEU 67 HD13 0.27 -0.03 -0.10 -0.04 0.93 1.03 1xruA1 LEU 67 HD23 0.15 0.02 -0.13 -0.04 0.89 0.89 1xruA1 GLY 68 H 0.01 0.46 -0.45 -0.55 8.43 7.90 1xruA1 GLY 68 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 1xruA1 GLY 68 HA3 -0.00 0.04 0.47 -0.51 4.01 4.00 1xruA1 VAL 69 H -0.01 0.44 -0.34 -0.55 8.24 7.79 1xruA1 VAL 69 HA -0.04 0.20 0.85 -0.75 4.13 4.39 1xruA1 VAL 69 HB -0.16 -0.26 0.11 -0.04 2.12 1.77 1xruA1 VAL 69 HG13 -0.06 0.05 -0.18 -0.04 0.97 0.73 1xruA1 VAL 69 HG23 -0.07 -0.01 -0.21 -0.04 0.95 0.61 1xruA1 SER 70 H -0.12 0.11 0.08 -0.55 8.46 7.99 1xruA1 SER 70 HA 0.05 0.17 0.54 -0.75 4.49 4.49 1xruA1 SER 70 HB2 0.09 -0.01 0.07 -0.04 3.95 4.06 1xruA1 SER 70 HB3 0.20 -0.02 0.01 -0.04 3.93 4.07 1xruA1 TYR 71 H -0.33 0.18 0.00 -0.55 8.29 7.58 1xruA1 TYR 71 HA 0.04 0.21 0.46 -0.75 4.56 4.52 1xruA1 TYR 71 HB2 0.02 0.10 0.01 -0.04 3.06 3.16 1xruA1 TYR 71 HB3 0.01 0.05 -0.12 -0.04 2.98 2.88 1xruA1 TYR 71 HD2 -0.01 0.01 -0.30 -0.04 7.15 6.81 1xruA1 TYR 71 HE2 -0.03 0.01 -0.34 -0.04 6.85 6.45 1xruA1 PHE 72 H 0.27 0.41 0.14 -0.55 8.34 8.60 1xruA1 PHE 72 HA -0.04 0.11 0.19 -0.75 4.62 4.13 1xruA1 PHE 72 HB2 -0.04 -0.11 0.03 -0.04 3.15 2.99 1xruA1 PHE 72 HB3 -0.02 -0.02 -0.06 -0.04 3.06 2.91 1xruA1 PHE 72 HD2 -0.09 -0.02 -0.18 -0.04 7.28 6.96 1xruA1 PHE 72 HE2 -0.16 0.05 -0.19 -0.04 7.38 7.05 1xruA1 PHE 72 HZ -0.10 0.10 -0.20 -0.04 7.32 7.08 1xruA1 LEU 73 H 0.14 0.16 -0.27 -0.55 8.37 7.85 1xruA1 LEU 73 HA -0.34 0.20 0.71 -0.75 4.35 4.18 1xruA1 LEU 73 HB2 0.00 0.20 0.02 -0.04 1.64 1.83 1xruA1 LEU 73 HB3 -0.16 0.18 0.11 -0.04 1.64 1.73 1xruA1 LEU 73 HG -0.14 -0.12 -0.23 -0.04 1.64 1.10 1xruA1 LEU 73 HD13 -0.16 0.01 -0.18 -0.04 0.93 0.56 1xruA1 LEU 73 HD23 -0.68 0.03 -0.46 -0.04 0.89 -0.27 1xruA1 GLU 74 H -0.37 0.57 -0.37 -0.55 8.60 7.89 1xruA1 GLU 74 HA -0.43 0.00 0.35 -0.75 4.29 3.46 1xruA1 GLU 74 HB2 -1.31 -0.11 0.12 -0.04 2.09 0.75 1xruA1 GLU 74 HB3 -0.40 0.07 0.04 -0.04 1.99 1.65 1xruA1 GLU 74 HG2 -0.24 0.08 -0.05 -0.04 2.34 2.09 1xruA1 GLU 74 HG3 -0.52 -0.01 0.05 -0.04 2.34 1.82 1xruA1 ARG 75 H -0.18 0.16 -0.25 -0.55 8.46 7.63 1xruA1 ARG 75 HA -0.07 0.26 0.79 -0.75 4.34 4.56 1xruA1 ARG 75 HB2 -0.06 0.02 0.06 -0.04 1.90 1.88 1xruA1 ARG 75 HB3 -0.01 0.02 0.19 -0.04 1.80 1.96 1xruA1 ARG 75 HG2 -0.05 0.09 -0.09 -0.04 1.67 1.58 1xruA1 ARG 75 HG3 -0.12 -0.17 -0.42 -0.04 1.67 0.92 1xruA1 ARG 75 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.04 1xruA1 ARG 75 HD3 -0.04 0.04 -0.05 -0.04 3.22 3.13 1xruA1 ARG 76 H -0.16 0.26 -0.19 -0.55 8.46 7.82 1xruA1 ARG 76 HA -0.14 0.15 0.90 -0.75 4.34 4.49 1xruA1 ARG 76 HB2 -0.37 -0.03 -0.02 -0.04 1.90 1.44 1xruA1 ARG 76 HB3 -0.33 0.07 -0.12 -0.04 1.80 1.38 1xruA1 ARG 76 HG2 -0.14 0.03 -0.35 -0.04 1.67 1.17 1xruA1 ARG 76 HG3 -0.13 -0.05 -0.49 -0.04 1.67 0.96 1xruA1 ARG 76 HD2 -0.18 0.07 -0.08 -0.04 3.22 2.98 1xruA1 ARG 76 HD3 -0.29 -0.02 -0.18 -0.04 3.22 2.68 1xruA1 GLU 77 H -0.15 0.74 0.31 -0.55 8.60 8.96 1xruA1 GLU 77 HA -0.26 0.22 0.90 -0.75 4.29 4.40 1xruA1 GLU 77 HB2 -0.13 0.04 0.10 -0.04 2.09 2.07 1xruA1 GLU 77 HB3 -0.02 -0.08 0.03 -0.04 1.99 1.88 1xruA1 GLU 77 HG2 -0.04 0.24 0.10 -0.04 2.34 2.60 1xruA1 GLU 77 HG3 0.02 0.03 -0.11 -0.04 2.34 2.23 1xruA1 LEU 78 H -0.47 0.73 0.34 -0.55 8.37 8.42 1xruA1 LEU 78 HA -0.15 0.30 1.18 -0.75 4.35 4.93 1xruA1 LEU 78 HB2 -0.23 -0.01 -0.19 -0.04 1.64 1.17 1xruA1 LEU 78 HB3 -0.24 -0.08 0.09 -0.04 1.64 1.36 1xruA1 LEU 78 HG -0.05 0.02 -0.38 -0.04 1.64 1.19 1xruA1 LEU 78 HD13 -0.03 0.05 -0.16 -0.04 0.93 0.75 1xruA1 LEU 78 HD23 0.02 -0.04 -0.19 -0.04 0.89 0.64 1xruA1 GLY 79 H -0.04 0.74 0.39 -0.55 8.43 8.97 1xruA1 GLY 79 HA2 -0.28 0.14 1.06 -0.51 4.01 4.43 1xruA1 GLY 79 HA3 -0.06 0.02 0.34 -0.51 4.01 3.80 1xruA1 VAL 80 H 0.21 0.55 0.28 -0.55 8.24 8.73 1xruA1 VAL 80 HA 0.13 0.40 1.17 -0.75 4.13 5.08 1xruA1 VAL 80 HB 0.15 -0.08 0.04 -0.04 2.12 2.18 1xruA1 VAL 80 HG13 0.29 -0.00 -0.31 -0.04 0.97 0.91 1xruA1 VAL 80 HG23 0.14 -0.01 -0.32 -0.04 0.95 0.72 1xruA1 ILE 81 H 0.11 0.78 0.31 -0.55 8.25 8.90 1xruA1 ILE 81 HA -0.09 0.18 1.00 -0.75 4.18 4.52 1xruA1 ILE 81 HB -0.04 0.02 0.05 -0.04 1.89 1.88 1xruA1 ILE 81 HG12 -0.65 0.01 -0.15 -0.04 1.49 0.65 1xruA1 ILE 81 HG13 -0.13 -0.08 -0.50 -0.04 1.21 0.47 1xruA1 ILE 81 HG23 -0.35 0.00 -0.26 -0.04 0.93 0.29 1xruA1 ILE 81 HD13 -0.47 0.01 -0.16 -0.04 0.88 0.21 1xruA1 ASN 82 H -0.01 0.64 0.20 -0.55 8.53 8.81 1xruA1 ASN 82 HA -0.06 0.17 0.79 -0.75 4.76 4.90 1xruA1 ASN 82 HB2 0.13 -0.04 -0.07 -0.04 2.88 2.87 1xruA1 ASN 82 HB3 -0.01 0.14 0.14 -0.04 2.79 3.01 1xruA1 ASN 82 HD21 -0.17 0.47 -0.24 -0.04 7.03 7.05 1xruA1 ASN 82 HD22 -0.01 0.22 -0.29 -0.04 7.74 7.62 1xruA1 ILE 83 H -0.13 0.64 0.36 -0.55 8.25 8.58 1xruA1 ILE 83 HA -0.15 0.16 0.93 -0.75 4.18 4.36 1xruA1 ILE 83 HB -0.20 -0.04 0.14 -0.04 1.89 1.75 1xruA1 ILE 83 HG12 -0.08 0.18 0.11 -0.04 1.49 1.66 1xruA1 ILE 83 HG13 -0.18 -0.03 -0.24 -0.04 1.21 0.72 1xruA1 ILE 83 HG23 -0.53 0.03 -0.12 -0.04 0.93 0.27 1xruA1 ILE 83 HD13 -0.13 -0.02 -0.05 -0.04 0.88 0.64 1xruA1 GLY 84 H -0.15 -0.07 -0.08 -0.55 8.43 7.58 1xruA1 GLY 84 HA2 -0.03 0.22 0.86 -0.51 4.01 4.55 1xruA1 GLY 84 HA3 -0.17 0.06 0.41 -0.51 4.01 3.80 1xruA1 GLY 85 H -0.11 0.66 -0.04 -0.55 8.43 8.40 1xruA1 GLY 85 HA2 -0.03 -0.01 0.50 -0.51 4.01 3.96 1xruA1 GLY 85 HA3 -0.05 0.33 0.30 -0.51 4.01 4.08 1xruA1 ALA 86 H 0.00 0.04 0.18 -0.55 8.40 8.08 1xruA1 ALA 86 HA 0.04 0.08 0.45 -0.75 4.34 4.16 1xruA1 ALA 86 HB3 0.04 -0.01 0.11 -0.04 1.41 1.50 1xruA1 GLY 87 H 0.10 0.61 0.27 -0.55 8.43 8.86 1xruA1 GLY 87 HA2 0.12 -0.08 0.71 -0.51 4.01 4.25 1xruA1 GLY 87 HA3 0.25 0.15 0.52 -0.51 4.01 4.42 1xruA1 THR 88 H 0.26 0.57 0.33 -0.55 8.28 8.89 1xruA1 THR 88 HA 0.13 0.20 1.04 -0.75 4.39 5.01 1xruA1 THR 88 HB 0.03 0.01 -0.07 -0.04 4.32 4.26 1xruA1 THR 88 HG23 0.06 -0.03 -0.30 -0.04 1.22 0.92 1xruA1 ILE 89 H 0.03 0.61 0.28 -0.55 8.25 8.63 1xruA1 ILE 89 HA -0.40 0.32 0.98 -0.75 4.18 4.32 1xruA1 ILE 89 HB -0.14 -0.03 0.05 -0.04 1.89 1.73 1xruA1 ILE 89 HG12 -0.79 0.05 -0.14 -0.04 1.49 0.57 1xruA1 ILE 89 HG13 -0.16 -0.08 -0.39 -0.04 1.21 0.54 1xruA1 ILE 89 HG23 -0.67 -0.00 -0.26 -0.04 0.93 -0.05 1xruA1 ILE 89 HD13 -0.14 0.01 -0.20 -0.04 0.88 0.51 1xruA1 THR 90 H -0.23 0.67 0.23 -0.55 8.28 8.40 1xruA1 THR 90 HA -0.03 0.36 0.91 -0.75 4.39 4.88 1xruA1 THR 90 HB -0.09 -0.06 0.07 -0.04 4.32 4.19 1xruA1 THR 90 HG23 -0.06 -0.05 -0.54 -0.04 1.22 0.53 1xruA1 VAL 91 H 0.04 0.74 0.20 -0.55 8.24 8.67 1xruA1 VAL 91 HA -0.09 0.24 0.99 -0.75 4.13 4.51 1xruA1 VAL 91 HB 0.12 0.04 0.17 -0.04 2.12 2.41 1xruA1 VAL 91 HG13 -0.05 -0.00 -0.10 -0.04 0.97 0.77 1xruA1 VAL 91 HG23 -0.09 0.02 -0.15 -0.04 0.95 0.69 1xruA1 ASP 92 H -0.08 0.63 0.29 -0.55 8.40 8.70 1xruA1 ASP 92 HA -0.07 -0.00 0.37 -0.75 4.63 4.17 1xruA1 ASP 92 HB2 -0.05 0.15 -0.04 -0.04 2.71 2.72 1xruA1 ASP 92 HB3 -0.06 0.04 0.25 -0.04 2.70 2.88 1xruA1 GLY 93 H -0.06 0.07 -0.45 -0.55 8.43 7.45 1xruA1 GLY 93 HA2 -0.05 -0.03 0.21 -0.51 4.01 3.63 1xruA1 GLY 93 HA3 -0.05 0.18 0.56 -0.51 4.01 4.19 1xruA1 GLN 94 H -0.05 0.64 -0.44 -0.55 8.47 8.07 1xruA1 GLN 94 HA -0.13 0.09 0.72 -0.75 4.36 4.29 1xruA1 GLN 94 HB2 -0.04 0.03 0.19 -0.04 2.15 2.29 1xruA1 GLN 94 HB3 -0.27 0.02 0.01 -0.04 2.02 1.74 1xruA1 GLN 94 HG2 -0.08 -0.02 -0.04 -0.04 2.40 2.22 1xruA1 GLN 94 HG3 -0.04 0.12 -0.00 -0.04 2.39 2.42 1xruA1 GLN 94 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 1xruA1 GLN 94 HE22 -0.01 0.04 0.02 -0.04 7.69 7.70 1xruA1 CYS 95 H -0.15 0.19 0.15 -0.55 8.50 8.14 1xruA1 CYS 95 HA -0.07 0.07 0.59 -0.75 4.58 4.42 1xruA1 CYS 95 HB2 -0.06 0.01 -0.03 -0.04 2.97 2.84 1xruA1 CYS 95 HB3 -0.09 -0.00 0.08 -0.04 2.97 2.91 1xruA1 TYR 96 H 0.09 0.54 0.25 -0.55 8.29 8.62 1xruA1 TYR 96 HA -0.00 0.14 0.90 -0.75 4.56 4.85 1xruA1 TYR 96 HB2 -0.05 0.07 0.17 -0.04 3.06 3.22 1xruA1 TYR 96 HB3 0.01 0.03 -0.07 -0.04 2.98 2.90 1xruA1 TYR 96 HD2 -0.03 0.07 0.03 -0.04 7.15 7.18 1xruA1 TYR 96 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 1xruA1 GLU 97 H 0.10 0.18 0.12 -0.55 8.60 8.45 1xruA1 GLU 97 HA 0.09 0.15 0.75 -0.75 4.29 4.52 1xruA1 GLU 97 HB2 0.07 -0.01 0.18 -0.04 2.09 2.28 1xruA1 GLU 97 HB3 0.07 0.01 0.01 -0.04 1.99 2.03 1xruA1 GLU 97 HG2 0.04 0.03 -0.07 -0.04 2.34 2.30 1xruA1 GLU 97 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.27 1xruA1 ILE 98 H 0.15 0.67 0.22 -0.55 8.25 8.74 1xruA1 ILE 98 HA 0.13 0.13 0.85 -0.75 4.18 4.54 1xruA1 ILE 98 HB 0.38 -0.06 -0.08 -0.04 1.89 2.09 1xruA1 ILE 98 HG12 0.15 -0.00 -0.40 -0.04 1.49 1.20 1xruA1 ILE 98 HG13 0.12 0.00 -0.26 -0.04 1.21 1.03 1xruA1 ILE 98 HG23 0.23 0.02 -0.31 -0.04 0.93 0.83 1xruA1 ILE 98 HD13 0.10 0.07 -0.37 -0.04 0.88 0.64 1xruA1 GLY 99 H 0.09 0.15 0.01 -0.55 8.43 8.13 1xruA1 GLY 99 HA2 0.07 -0.03 0.57 -0.51 4.01 4.11 1xruA1 GLY 99 HA3 0.07 0.03 0.33 -0.51 4.01 3.94 1xruA1 HIS 100 H 0.14 0.01 0.10 -0.55 8.41 8.11 1xruA1 HIS 100 HA -0.03 0.21 0.33 -0.75 4.63 4.39 1xruA1 HIS 100 HB2 -0.01 -0.03 0.13 -0.04 3.26 3.31 1xruA1 HIS 100 HB3 0.01 -0.10 0.12 -0.04 3.20 3.19 1xruA1 HIS 100 HD2 0.03 -0.07 -0.10 -0.04 6.97 6.78 1xruA1 HIS 100 HE1 0.03 0.16 -0.02 -0.04 7.75 7.88 1xruA1 ARG 101 H -0.31 0.65 0.35 -0.55 8.46 8.60 1xruA1 ARG 101 HA -0.20 0.12 0.39 -0.75 4.34 3.90 1xruA1 ARG 101 HB2 -0.12 0.13 -0.07 -0.04 1.90 1.80 1xruA1 ARG 101 HB3 0.02 -0.06 0.20 -0.04 1.80 1.92 1xruA1 ARG 101 HG2 -0.30 0.07 0.04 -0.04 1.67 1.44 1xruA1 ARG 101 HG3 -0.93 -0.06 -0.17 -0.04 1.67 0.47 1xruA1 ARG 101 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1xruA1 ARG 101 HD3 0.03 0.01 -0.01 -0.04 3.22 3.20 1xruA1 ASP 102 H -0.00 0.51 -0.30 -0.55 8.40 8.06 1xruA1 ASP 102 HA 0.10 0.11 0.78 -0.75 4.63 4.87 1xruA1 ASP 102 HB2 0.08 0.10 -0.00 -0.04 2.71 2.85 1xruA1 ASP 102 HB3 0.10 0.03 0.06 -0.04 2.70 2.85 1xruA1 ALA 103 H 0.10 0.48 0.35 -0.55 8.40 8.79 1xruA1 ALA 103 HA 0.05 0.15 0.95 -0.75 4.34 4.73 1xruA1 ALA 103 HB3 -0.22 0.02 0.01 -0.04 1.41 1.18 1xruA1 LEU 104 H 0.25 0.65 0.31 -0.55 8.37 9.04 1xruA1 LEU 104 HA 0.09 0.23 0.92 -0.75 4.35 4.83 1xruA1 LEU 104 HB2 -0.04 -0.01 -0.24 -0.04 1.64 1.30 1xruA1 LEU 104 HB3 -0.03 -0.04 -0.04 -0.04 1.64 1.49 1xruA1 LEU 104 HG -0.23 0.06 -0.47 -0.04 1.64 0.95 1xruA1 LEU 104 HD13 -0.57 0.02 -0.26 -0.04 0.93 0.09 1xruA1 LEU 104 HD23 -0.29 -0.02 -0.18 -0.04 0.89 0.35 1xruA1 TYR 105 H 0.07 0.65 0.30 -0.55 8.29 8.77 1xruA1 TYR 105 HA -0.46 0.30 1.07 -0.75 4.56 4.72 1xruA1 TYR 105 HB2 -0.95 -0.00 0.05 -0.04 3.06 2.11 1xruA1 TYR 105 HB3 -0.20 -0.01 0.24 -0.04 2.98 2.96 1xruA1 TYR 105 HD2 -0.36 0.03 -0.09 -0.04 7.15 6.70 1xruA1 TYR 105 HE2 -0.07 -0.03 -0.17 -0.04 6.85 6.54 1xruA1 VAL 106 H -0.62 0.83 0.34 -0.55 8.24 8.24 1xruA1 VAL 106 HA -0.34 0.07 1.01 -0.75 4.13 4.12 1xruA1 VAL 106 HB -0.29 -0.02 0.11 -0.04 2.12 1.87 1xruA1 VAL 106 HG13 -0.18 0.03 -0.10 -0.04 0.97 0.68 1xruA1 VAL 106 HG23 -0.23 0.01 -0.24 -0.04 0.95 0.45 1xruA1 GLY 107 H -0.24 0.08 0.09 -0.55 8.43 7.81 1xruA1 GLY 107 HA2 -0.33 0.03 0.57 -0.51 4.01 3.77 1xruA1 GLY 107 HA3 -0.06 0.27 0.39 -0.51 4.01 4.10 1xruA1 LYS 108 H -0.06 0.04 0.18 -0.55 8.42 8.03 1xruA1 LYS 108 HA -0.09 0.38 0.53 -0.75 4.32 4.39 1xruA1 LYS 108 HB2 -0.07 0.01 -0.15 -0.04 1.87 1.62 1xruA1 LYS 108 HB3 -0.05 -0.11 -0.14 -0.04 1.79 1.44 1xruA1 LYS 108 HG2 -0.02 -0.08 -0.44 -0.04 1.46 0.88 1xruA1 LYS 108 HG3 -0.05 0.15 -0.21 -0.04 1.46 1.30 1xruA1 LYS 108 HD2 -0.03 0.28 -0.28 -0.04 1.69 1.62 1xruA1 LYS 108 HD3 -0.04 -0.21 -0.59 -0.04 1.68 0.79 1xruA1 LYS 108 HE2 -0.01 0.06 -0.09 -0.04 2.99 2.91 1xruA1 LYS 108 HE3 -0.02 -0.12 -0.10 -0.04 2.99 2.71 1xruA1 GLY 109 H 0.05 0.65 0.19 -0.55 8.43 8.78 1xruA1 GLY 109 HA2 0.19 -0.02 0.29 -0.51 4.01 3.95 1xruA1 GLY 109 HA3 0.04 0.16 0.82 -0.51 4.01 4.51 1xruA1 ALA 110 H -0.01 0.44 -0.15 -0.55 8.40 8.13 1xruA1 ALA 110 HA -0.07 -0.00 0.42 -0.75 4.34 3.93 1xruA1 ALA 110 HB3 -0.07 0.01 -0.04 -0.04 1.41 1.27 1xruA1 LYS 111 H -0.19 0.10 0.17 -0.55 8.42 7.95 1xruA1 LYS 111 HA -0.59 0.12 0.53 -0.75 4.32 3.63 1xruA1 LYS 111 HB2 -0.26 -0.04 0.13 -0.04 1.87 1.66 1xruA1 LYS 111 HB3 -0.40 -0.04 0.00 -0.04 1.79 1.31 1xruA1 LYS 111 HG2 -1.43 0.01 -0.09 -0.04 1.46 -0.08 1xruA1 LYS 111 HG3 -0.43 0.14 0.06 -0.04 1.46 1.19 1xruA1 LYS 111 HD2 -0.22 -0.02 0.02 -0.04 1.69 1.44 1xruA1 LYS 111 HD3 -0.31 -0.04 -0.01 -0.04 1.68 1.27 1xruA1 LYS 111 HE2 -0.26 0.01 -0.02 -0.04 2.99 2.67 1xruA1 LYS 111 HE3 -0.17 0.06 0.01 -0.04 2.99 2.85 1xruA1 GLU 112 H -0.10 0.11 0.12 -0.55 8.60 8.17 1xruA1 GLU 112 HA -0.02 0.29 0.94 -0.75 4.29 4.75 1xruA1 GLU 112 HB2 -0.06 0.00 -0.14 -0.04 2.09 1.85 1xruA1 GLU 112 HB3 -0.07 -0.08 0.05 -0.04 1.99 1.86 1xruA1 GLU 112 HG2 -0.05 0.01 -0.29 -0.04 2.34 1.97 1xruA1 GLU 112 HG3 -0.03 0.06 -0.05 -0.04 2.34 2.28 1xruA1 VAL 113 H -0.04 0.62 0.28 -0.55 8.24 8.55 1xruA1 VAL 113 HA -0.19 0.27 1.01 -0.75 4.13 4.47 1xruA1 VAL 113 HB -0.06 -0.02 0.07 -0.04 2.12 2.07 1xruA1 VAL 113 HG13 -0.61 0.01 -0.24 -0.04 0.97 0.09 1xruA1 VAL 113 HG23 -0.08 0.00 -0.27 -0.04 0.95 0.57 1xruA1 VAL 114 H -0.26 0.62 0.27 -0.55 8.24 8.32 1xruA1 VAL 114 HA -0.07 0.22 1.06 -0.75 4.13 4.60 1xruA1 VAL 114 HB -0.10 -0.07 0.09 -0.04 2.12 2.00 1xruA1 VAL 114 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.70 1xruA1 VAL 114 HG23 -0.06 -0.00 -0.19 -0.04 0.95 0.66 1xruA1 PHE 115 H 0.19 0.86 0.38 -0.55 8.34 9.22 1xruA1 PHE 115 HA -0.21 0.25 1.00 -0.75 4.62 4.91 1xruA1 PHE 115 HB2 -0.03 -0.01 0.12 -0.04 3.15 3.19 1xruA1 PHE 115 HB3 -0.17 0.04 -0.04 -0.04 3.06 2.85 1xruA1 PHE 115 HD2 -0.92 0.11 -0.06 -0.04 7.28 6.37 1xruA1 PHE 115 HE2 -0.32 -0.00 -0.19 -0.04 7.38 6.83 1xruA1 PHE 115 HZ -0.25 0.02 -0.21 -0.04 7.32 6.83 1xruA1 ALA 116 H 0.20 0.57 0.38 -0.55 8.40 9.01 1xruA1 ALA 116 HA 0.17 0.12 0.75 -0.75 4.34 4.63 1xruA1 ALA 116 HB3 0.08 0.01 -0.13 -0.04 1.41 1.33 1xruA1 SER 117 H 0.11 0.21 0.06 -0.55 8.46 8.30 1xruA1 SER 117 HA 0.10 0.19 1.04 -0.75 4.49 5.06 1xruA1 SER 117 HB2 0.05 0.06 -0.01 -0.04 3.95 4.00 1xruA1 SER 117 HB3 0.02 0.01 -0.00 -0.04 3.93 3.91 1xruA1 ILE 118 H 0.04 0.60 0.23 -0.55 8.25 8.58 1xruA1 ILE 118 HA 0.04 0.08 0.49 -0.75 4.18 4.03 1xruA1 ILE 118 HB 0.02 0.03 0.05 -0.04 1.89 1.96 1xruA1 ILE 118 HG12 0.06 0.03 -0.35 -0.04 1.49 1.18 1xruA1 ILE 118 HG13 0.04 -0.04 -0.19 -0.04 1.21 0.98 1xruA1 ILE 118 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 1xruA1 ILE 118 HD13 0.04 0.00 -0.19 -0.04 0.88 0.70 1xruA1 ASP 119 H 0.01 0.24 -0.00 -0.55 8.40 8.10 1xruA1 ASP 119 HA 0.01 0.20 0.95 -0.75 4.63 5.04 1xruA1 ASP 119 HB2 0.00 0.05 -0.04 -0.04 2.71 2.69 1xruA1 ASP 119 HB3 -0.01 0.09 0.10 -0.04 2.70 2.84 1xruA1 THR 120 H 0.01 0.21 0.06 -0.55 8.28 8.01 1xruA1 THR 120 HA 0.00 0.15 0.36 -0.75 4.39 4.16 1xruA1 THR 120 HB 0.01 -0.01 0.02 -0.04 4.32 4.29 1xruA1 THR 120 HG23 0.01 0.09 0.04 -0.04 1.22 1.32 1xruA1 GLY 121 H -0.01 -0.02 -0.32 -0.55 8.43 7.54 1xruA1 GLY 121 HA2 -0.01 0.09 0.44 -0.51 4.01 4.03 1xruA1 GLY 121 HA3 -0.01 -0.03 0.23 -0.51 4.01 3.70 1xruA1 THR 122 H -0.02 0.10 -0.41 -0.55 8.28 7.40 1xruA1 THR 122 HA -0.04 0.21 0.77 -0.75 4.39 4.58 1xruA1 THR 122 HB -0.03 -0.10 0.18 -0.04 4.32 4.32 1xruA1 THR 122 HG23 -0.06 -0.00 0.02 -0.04 1.22 1.14 1xruA1 PRO 123 HA -0.04 0.02 0.49 -0.51 4.44 4.39 1xruA1 PRO 123 HB2 -0.06 0.18 -0.01 -0.04 2.28 2.35 1xruA1 PRO 123 HB3 -0.02 0.02 0.16 -0.04 2.02 2.14 1xruA1 PRO 123 HG2 -0.09 -0.02 -0.06 -0.04 2.03 1.82 1xruA1 PRO 123 HG3 -0.04 -0.01 -0.02 -0.04 2.03 1.92 1xruA1 PRO 123 HD2 -0.04 0.11 -0.04 -0.04 3.68 3.67 1xruA1 PRO 123 HD3 -0.03 0.36 -0.31 -0.04 3.65 3.63 1xruA1 ALA 124 H -0.09 0.09 0.20 -0.55 8.40 8.05 1xruA1 ALA 124 HA -0.29 0.13 0.51 -0.75 4.34 3.94 1xruA1 ALA 124 HB3 -0.58 -0.00 -0.01 -0.04 1.41 0.77 1xruA1 LYS 125 H -0.44 -0.01 0.06 -0.55 8.42 7.48 1xruA1 LYS 125 HA -0.53 0.27 0.75 -0.75 4.32 4.05 1xruA1 LYS 125 HB2 -0.43 -0.15 0.06 -0.04 1.87 1.32 1xruA1 LYS 125 HB3 -1.47 0.05 -0.01 -0.04 1.79 0.31 1xruA1 LYS 125 HG2 -0.76 0.04 -0.16 -0.04 1.46 0.53 1xruA1 LYS 125 HG3 -0.37 0.07 -0.39 -0.04 1.46 0.74 1xruA1 LYS 125 HD2 -0.23 0.03 -0.15 -0.04 1.69 1.30 1xruA1 LYS 125 HD3 -0.49 -0.00 -0.10 -0.04 1.68 1.05 1xruA1 LYS 125 HE2 -0.22 -0.00 -0.09 -0.04 2.99 2.64 1xruA1 LYS 125 HE3 -0.16 0.03 -0.08 -0.04 2.99 2.73 1xruA1 PHE 126 H 0.09 0.68 0.02 -0.55 8.34 8.58 1xruA1 PHE 126 HA 0.09 0.13 0.66 -0.75 4.62 4.75 1xruA1 PHE 126 HB2 -0.09 -0.01 0.11 -0.04 3.15 3.12 1xruA1 PHE 126 HB3 0.05 0.03 -0.15 -0.04 3.06 2.95 1xruA1 PHE 126 HD2 0.11 0.08 -0.19 -0.04 7.28 7.24 1xruA1 PHE 126 HE2 0.15 0.00 -0.16 -0.04 7.38 7.33 1xruA1 PHE 126 HZ 0.12 -0.06 -0.02 -0.04 7.32 7.31 1xruA1 TYR 127 H 0.25 0.66 0.40 -0.55 8.29 9.05 1xruA1 TYR 127 HA -0.20 0.19 0.86 -0.75 4.56 4.65 1xruA1 TYR 127 HB2 -0.21 -0.07 0.05 -0.04 3.06 2.78 1xruA1 TYR 127 HB3 -0.12 0.01 0.19 -0.04 2.98 3.03 1xruA1 TYR 127 HD2 -0.62 -0.05 -0.10 -0.04 7.15 6.34 1xruA1 TYR 127 HE2 -0.36 0.00 -0.18 -0.04 6.85 6.26 1xruA1 TYR 128 H -0.87 0.67 0.36 -0.55 8.29 7.90 1xruA1 TYR 128 HA -0.29 0.31 1.14 -0.75 4.56 4.96 1xruA1 TYR 128 HB2 -0.12 0.03 -0.03 -0.04 3.06 2.90 1xruA1 TYR 128 HB3 -0.15 -0.12 -0.32 -0.04 2.98 2.36 1xruA1 TYR 128 HD2 -0.16 0.02 -0.43 -0.04 7.15 6.54 1xruA1 TYR 128 HE2 -0.06 0.03 -0.33 -0.04 6.85 6.44 1xruA1 ASN 129 H -0.03 0.54 0.40 -0.55 8.53 8.90 1xruA1 ASN 129 HA -0.21 0.30 0.93 -0.75 4.76 5.02 1xruA1 ASN 129 HB2 -0.04 -0.06 0.10 -0.04 2.88 2.83 1xruA1 ASN 129 HB3 -0.03 0.01 0.01 -0.04 2.79 2.73 1xruA1 ASN 129 HD21 -0.23 -0.04 -0.12 -0.04 7.03 6.61 1xruA1 ASN 129 HD22 -0.53 0.40 0.21 -0.04 7.74 7.77 1xruA1 CYS 130 H 0.00 0.64 0.39 -0.55 8.50 8.98 1xruA1 CYS 130 HA -0.05 0.20 1.13 -0.75 4.58 5.10 1xruA1 CYS 130 HB2 0.15 -0.07 -0.16 -0.04 2.97 2.85 1xruA1 CYS 130 HB3 0.14 0.02 0.11 -0.04 2.97 3.19 1xruA1 ALA 131 H -0.10 0.44 0.35 -0.55 8.40 8.54 1xruA1 ALA 131 HA -0.09 0.36 1.05 -0.75 4.34 4.90 1xruA1 ALA 131 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.31 1xruA1 PRO 132 HA -0.09 0.20 0.64 -0.51 4.44 4.68 1xruA1 PRO 132 HB2 -0.08 -0.05 0.06 -0.04 2.28 2.17 1xruA1 PRO 132 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 1xruA1 PRO 132 HG2 -0.03 0.03 0.07 -0.04 2.03 2.06 1xruA1 PRO 132 HG3 -0.04 0.04 0.11 -0.04 2.03 2.10 1xruA1 PRO 132 HD2 -0.07 0.12 0.22 -0.04 3.68 3.91 1xruA1 PRO 132 HD3 -0.10 0.38 0.24 -0.04 3.65 4.13 1xruA1 ALA 133 H -0.09 0.73 0.17 -0.55 8.40 8.66 1xruA1 ALA 133 HA -0.21 0.06 0.76 -0.75 4.34 4.19 1xruA1 ALA 133 HB3 -0.06 0.01 -0.16 -0.04 1.41 1.17 1xruA1 HIS 134 H -0.23 0.13 0.12 -0.55 8.41 7.88 1xruA1 HIS 134 HA -0.04 0.21 0.74 -0.75 4.63 4.79 1xruA1 HIS 134 HB2 -0.02 -0.00 0.00 -0.04 3.26 3.21 1xruA1 HIS 134 HB3 -0.02 -0.01 0.09 -0.04 3.20 3.22 1xruA1 HIS 134 HD2 0.00 0.01 -0.01 -0.04 6.97 6.93 1xruA1 HIS 134 HE1 -0.01 0.03 -0.08 -0.04 7.75 7.65 1xruA1 THR 135 H -0.03 0.07 0.01 -0.55 8.28 7.78 1xruA1 THR 135 HA -0.09 0.23 0.92 -0.75 4.39 4.70 1xruA1 THR 135 HB -0.08 0.02 -0.11 -0.04 4.32 4.10 1xruA1 THR 135 HG23 -0.25 -0.02 -0.12 -0.04 1.22 0.79 1xruA1 THR 136 H -0.17 0.16 0.09 -0.55 8.28 7.81 1xruA1 THR 136 HA -0.09 0.04 0.80 -0.75 4.39 4.39 1xruA1 THR 136 HB -0.08 -0.07 0.12 -0.04 4.32 4.25 1xruA1 THR 136 HG23 -0.02 -0.02 -0.23 -0.04 1.22 0.92 1xruA1 TYR 137 H 0.11 0.13 0.22 -0.55 8.29 8.20 1xruA1 TYR 137 HA 0.04 0.16 0.78 -0.75 4.56 4.79 1xruA1 TYR 137 HB2 0.15 -0.08 0.03 -0.04 3.06 3.11 1xruA1 TYR 137 HB3 0.01 0.17 0.03 -0.04 2.98 3.14 1xruA1 TYR 137 HD2 0.02 -0.04 -0.12 -0.04 7.15 6.96 1xruA1 TYR 137 HE2 -0.00 -0.01 -0.23 -0.04 6.85 6.57 1xruA1 PRO 138 HA 0.10 -0.05 0.44 -0.51 4.44 4.42 1xruA1 PRO 138 HB2 0.08 0.14 -0.03 -0.04 2.28 2.43 1xruA1 PRO 138 HB3 0.08 -0.02 0.11 -0.04 2.02 2.15 1xruA1 PRO 138 HG2 0.08 0.06 0.07 -0.04 2.03 2.20 1xruA1 PRO 138 HG3 0.08 0.02 0.08 -0.04 2.03 2.18 1xruA1 PRO 138 HD2 0.27 0.10 0.21 -0.04 3.68 4.22 1xruA1 PRO 138 HD3 0.16 0.12 0.17 -0.04 3.65 4.07 1xruA1 THR 139 H 0.06 0.04 0.22 -0.55 8.28 8.05 1xruA1 THR 139 HA 0.01 0.21 0.66 -0.75 4.39 4.51 1xruA1 THR 139 HB 0.03 -0.05 0.20 -0.04 4.32 4.46 1xruA1 THR 139 HG23 -0.27 0.03 -0.05 -0.04 1.22 0.89 1xruA1 LYS 140 H 0.06 0.48 0.37 -0.55 8.42 8.78 1xruA1 LYS 140 HA 0.02 0.08 0.88 -0.75 4.32 4.54 1xruA1 LYS 140 HB2 0.09 0.00 0.01 -0.04 1.87 1.94 1xruA1 LYS 140 HB3 0.08 0.00 -0.08 -0.04 1.79 1.75 1xruA1 LYS 140 HG2 0.07 -0.02 -0.04 -0.04 1.46 1.43 1xruA1 LYS 140 HG3 0.08 0.08 -0.68 -0.04 1.46 0.90 1xruA1 LYS 140 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1xruA1 LYS 140 HD3 0.04 0.00 -0.01 -0.04 1.68 1.66 1xruA1 LYS 140 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 1xruA1 LYS 140 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.94 1xruA1 LYS 141 H 0.04 0.13 0.18 -0.55 8.42 8.22 1xruA1 LYS 141 HA 0.03 0.24 0.89 -0.75 4.32 4.73 1xruA1 LYS 141 HB2 0.03 -0.04 0.10 -0.04 1.87 1.92 1xruA1 LYS 141 HB3 0.11 -0.05 0.19 -0.04 1.79 2.00 1xruA1 LYS 141 HG2 0.09 -0.07 -0.27 -0.04 1.46 1.17 1xruA1 LYS 141 HG3 0.09 0.12 0.04 -0.04 1.46 1.68 1xruA1 LYS 141 HD2 0.18 -0.03 0.02 -0.04 1.69 1.82 1xruA1 LYS 141 HD3 0.14 -0.06 0.04 -0.04 1.68 1.75 1xruA1 LYS 141 HE2 0.09 -0.09 -0.01 -0.04 2.99 2.93 1xruA1 LYS 141 HE3 0.10 0.03 0.11 -0.04 2.99 3.19 1xruA1 VAL 142 H 0.15 0.63 0.25 -0.55 8.24 8.72 1xruA1 VAL 142 HA 0.08 0.14 0.99 -0.75 4.13 4.59 1xruA1 VAL 142 HB 0.17 -0.07 0.01 -0.04 2.12 2.19 1xruA1 VAL 142 HG13 -0.01 0.04 -0.17 -0.04 0.97 0.79 1xruA1 VAL 142 HG23 0.23 0.05 -0.27 -0.04 0.95 0.91 1xruA1 THR 143 H 0.04 0.11 0.17 -0.55 8.28 8.06 1xruA1 THR 143 HA 0.10 0.27 0.93 -0.75 4.39 4.93 1xruA1 THR 143 HB 0.04 0.06 0.15 -0.04 4.32 4.53 1xruA1 THR 143 HG23 0.06 0.02 -0.03 -0.04 1.22 1.23 1xruA1 PRO 144 HA -0.20 0.13 0.35 -0.51 4.44 4.21 1xruA1 PRO 144 HB2 -0.02 0.00 0.01 -0.04 2.28 2.23 1xruA1 PRO 144 HB3 0.01 0.12 0.11 -0.04 2.02 2.22 1xruA1 PRO 144 HG2 0.02 -0.07 0.05 -0.04 2.03 1.98 1xruA1 PRO 144 HG3 0.04 0.11 0.04 -0.04 2.03 2.18 1xruA1 PRO 144 HD2 0.05 -0.02 0.21 -0.04 3.68 3.89 1xruA1 PRO 144 HD3 0.10 0.50 0.11 -0.04 3.65 4.31 1xruA1 ASP 145 H -0.02 -0.01 -0.53 -0.55 8.40 7.29 1xruA1 ASP 145 HA -0.03 0.11 0.51 -0.75 4.63 4.46 1xruA1 ASP 145 HB2 -0.01 -0.09 0.12 -0.04 2.71 2.70 1xruA1 ASP 145 HB3 -0.01 0.05 0.01 -0.04 2.70 2.71 1xruA1 GLU 146 H -0.03 0.03 0.03 -0.55 8.60 8.08 1xruA1 GLU 146 HA -0.03 0.03 0.34 -0.75 4.29 3.88 1xruA1 GLU 146 HB2 -0.03 0.08 0.07 -0.04 2.09 2.16 1xruA1 GLU 146 HB3 -0.02 0.08 0.18 -0.04 1.99 2.19 1xruA1 GLU 146 HG2 0.00 0.01 0.11 -0.04 2.34 2.42 1xruA1 GLU 146 HG3 -0.00 -0.17 0.18 -0.04 2.34 2.31 1xruA1 VAL 147 H -0.14 0.04 -1.08 -0.55 8.24 6.51 1xruA1 VAL 147 HA -0.17 0.20 0.56 -0.75 4.13 3.97 1xruA1 VAL 147 HB -0.29 0.12 -0.06 -0.04 2.12 1.85 1xruA1 VAL 147 HG13 -0.30 0.03 -0.34 -0.04 0.97 0.32 1xruA1 VAL 147 HG23 -0.74 0.05 -0.28 -0.04 0.95 -0.05 1xruA1 SER 148 H -0.08 0.32 0.00 -0.55 8.46 8.15 1xruA1 SER 148 HA -0.05 -0.03 0.42 -0.75 4.49 4.07 1xruA1 SER 148 HB2 -0.03 -0.08 0.11 -0.04 3.95 3.91 1xruA1 SER 148 HB3 -0.04 -0.03 -0.09 -0.04 3.93 3.73 1xruA1 PRO 149 HA -0.05 0.30 0.57 -0.51 4.44 4.74 1xruA1 PRO 149 HB2 -0.03 -0.05 -0.07 -0.04 2.28 2.09 1xruA1 PRO 149 HB3 -0.06 0.02 0.02 -0.04 2.02 1.96 1xruA1 PRO 149 HG2 -0.03 -0.03 0.04 -0.04 2.03 1.97 1xruA1 PRO 149 HG3 -0.04 0.00 0.04 -0.04 2.03 2.00 1xruA1 PRO 149 HD2 -0.05 0.03 0.25 -0.04 3.68 3.88 1xruA1 PRO 149 HD3 -0.08 0.21 0.17 -0.04 3.65 3.91 1xruA1 VAL 150 H -0.02 0.49 0.35 -0.55 8.24 8.51 1xruA1 VAL 150 HA -0.01 0.13 0.90 -0.75 4.13 4.39 1xruA1 VAL 150 HB -0.01 0.12 -0.04 -0.04 2.12 2.14 1xruA1 VAL 150 HG13 -0.00 0.01 0.10 -0.04 0.97 1.04 1xruA1 VAL 150 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 1xruA1 THR 151 H -0.01 0.18 0.17 -0.55 8.28 8.07 1xruA1 THR 151 HA -0.00 0.36 1.21 -0.75 4.39 5.20 1xruA1 THR 151 HB -0.00 -0.06 0.17 -0.04 4.32 4.39 1xruA1 THR 151 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 1xruA1 LEU 152 H 0.01 0.59 0.39 -0.55 8.37 8.81 1xruA1 LEU 152 HA 0.00 0.16 0.90 -0.75 4.35 4.67 1xruA1 LEU 152 HB2 0.02 0.06 0.00 -0.04 1.64 1.68 1xruA1 LEU 152 HB3 0.01 -0.13 0.16 -0.04 1.64 1.64 1xruA1 LEU 152 HG 0.00 -0.02 -0.37 -0.04 1.64 1.21 1xruA1 LEU 152 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1xruA1 LEU 152 HD23 -0.00 0.05 -0.03 -0.04 0.89 0.86 1xruA1 GLY 153 H 0.01 0.08 0.14 -0.55 8.43 8.12 1xruA1 GLY 153 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 1xruA1 GLY 153 HA3 0.03 0.35 0.36 -0.51 4.01 4.23 1xruA1 ASP 154 H 0.02 0.20 -0.01 -0.55 8.40 8.08 1xruA1 ASP 154 HA 0.01 0.19 0.59 -0.75 4.63 4.67 1xruA1 ASP 154 HB2 0.00 0.19 -0.24 -0.04 2.71 2.62 1xruA1 ASP 154 HB3 0.01 -0.07 -0.04 -0.04 2.70 2.55 1xruA1 ASN 155 H 0.01 0.25 0.15 -0.55 8.53 8.39 1xruA1 ASN 155 HA 0.03 0.09 0.44 -0.75 4.76 4.57 1xruA1 ASN 155 HB2 0.01 -0.04 0.15 -0.04 2.88 2.96 1xruA1 ASN 155 HB3 0.02 0.10 0.01 -0.04 2.79 2.87 1xruA1 ASN 155 HD21 0.01 0.06 0.01 -0.04 7.03 7.06 1xruA1 ASN 155 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 1xruA1 LEU 156 H 0.01 0.06 -0.16 -0.55 8.37 7.73 1xruA1 LEU 156 HA 0.02 0.13 0.39 -0.75 4.35 4.13 1xruA1 LEU 156 HB2 0.01 -0.05 0.01 -0.04 1.64 1.57 1xruA1 LEU 156 HB3 0.01 0.07 0.00 -0.04 1.64 1.68 1xruA1 LEU 156 HG 0.01 -0.08 0.05 -0.04 1.64 1.58 1xruA1 LEU 156 HD13 0.00 0.01 0.00 -0.04 0.93 0.91 1xruA1 LEU 156 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1xruA1 THR 157 H 0.02 0.13 -0.38 -0.55 8.28 7.51 1xruA1 THR 157 HA 0.02 0.23 0.79 -0.75 4.39 4.67 1xruA1 THR 157 HB -0.02 0.07 0.12 -0.04 4.32 4.45 1xruA1 THR 157 HG23 -0.03 -0.00 -0.07 -0.04 1.22 1.08 1xruA1 SER 158 H 0.06 0.40 -0.44 -0.55 8.46 7.94 1xruA1 SER 158 HA 0.08 0.05 0.45 -0.75 4.49 4.31 1xruA1 SER 158 HB2 0.14 0.10 0.01 -0.04 3.95 4.16 1xruA1 SER 158 HB3 0.34 0.10 0.01 -0.04 3.93 4.34 1xruA1 ASN 159 H 0.07 0.15 -0.21 -0.55 8.53 7.99 1xruA1 ASN 159 HA 0.11 0.31 0.77 -0.75 4.76 5.20 1xruA1 ASN 159 HB2 0.11 0.06 0.12 -0.04 2.88 3.12 1xruA1 ASN 159 HB3 0.14 0.16 -0.13 -0.04 2.79 2.92 1xruA1 ASN 159 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 1xruA1 ASN 159 HD22 0.03 0.09 -0.03 -0.04 7.74 7.80 1xruA1 ARG 160 H 0.04 0.03 -0.12 -0.55 8.46 7.86 1xruA1 ARG 160 HA 0.02 0.21 0.47 -0.75 4.34 4.29 1xruA1 ARG 160 HB2 0.02 -0.22 -0.17 -0.04 1.90 1.48 1xruA1 ARG 160 HB3 0.01 0.01 0.01 -0.04 1.80 1.80 1xruA1 ARG 160 HG2 0.00 -0.05 -0.09 -0.04 1.67 1.49 1xruA1 ARG 160 HG3 0.00 0.07 -0.18 -0.04 1.67 1.51 1xruA1 ARG 160 HD2 0.01 0.32 -0.22 -0.04 3.22 3.29 1xruA1 ARG 160 HD3 0.01 -0.15 -0.32 -0.04 3.22 2.71 1xruA1 ARG 161 H 0.01 0.71 0.45 -0.55 8.46 9.09 1xruA1 ARG 161 HA -0.01 0.10 0.76 -0.75 4.34 4.44 1xruA1 ARG 161 HB2 0.02 0.01 -0.18 -0.04 1.90 1.71 1xruA1 ARG 161 HB3 0.02 0.05 -0.46 -0.04 1.80 1.37 1xruA1 ARG 161 HG2 0.04 0.10 -0.03 -0.04 1.67 1.73 1xruA1 ARG 161 HG3 0.04 -0.09 -0.30 -0.04 1.67 1.29 1xruA1 ARG 161 HD2 0.13 -0.02 -0.16 -0.04 3.22 3.13 1xruA1 ARG 161 HD3 0.10 0.13 -0.09 -0.04 3.22 3.32 1xruA1 THR 162 H -0.01 0.63 0.29 -0.55 8.28 8.64 1xruA1 THR 162 HA -0.00 0.24 1.10 -0.75 4.39 4.97 1xruA1 THR 162 HB -0.01 -0.01 0.16 -0.04 4.32 4.42 1xruA1 THR 162 HG23 -0.02 -0.01 -0.22 -0.04 1.22 0.94 1xruA1 ILE 163 H -0.00 0.82 0.40 -0.55 8.25 8.91 1xruA1 ILE 163 HA 0.01 0.15 0.93 -0.75 4.18 4.52 1xruA1 ILE 163 HB 0.01 0.00 0.19 -0.04 1.89 2.05 1xruA1 ILE 163 HG12 0.04 0.03 -0.11 -0.04 1.49 1.41 1xruA1 ILE 163 HG13 0.02 -0.05 -0.18 -0.04 1.21 0.97 1xruA1 ILE 163 HG23 0.08 -0.00 -0.19 -0.04 0.93 0.77 1xruA1 ILE 163 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 1xruA1 ASN 164 H 0.02 0.63 0.25 -0.55 8.53 8.89 1xruA1 ASN 164 HA -0.11 0.16 0.82 -0.75 4.76 4.88 1xruA1 ASN 164 HB2 -0.00 0.04 0.26 -0.04 2.88 3.15 1xruA1 ASN 164 HB3 -0.28 -0.01 -0.02 -0.04 2.79 2.44 1xruA1 ASN 164 HD21 -0.02 -0.08 -0.18 -0.04 7.03 6.71 1xruA1 ASN 164 HD22 -0.01 0.29 -0.02 -0.04 7.74 7.96 1xruA1 LYS 165 H -0.08 0.31 -0.03 -0.55 8.42 8.07 1xruA1 LYS 165 HA 0.01 0.08 0.79 -0.75 4.32 4.45 1xruA1 LYS 165 HB2 -0.00 0.08 0.10 -0.04 1.87 2.00 1xruA1 LYS 165 HB3 0.10 -0.00 -0.09 -0.04 1.79 1.76 1xruA1 LYS 165 HG2 0.36 0.03 -0.19 -0.04 1.46 1.62 1xruA1 LYS 165 HG3 0.07 -0.01 -0.15 -0.04 1.46 1.34 1xruA1 LYS 165 HD2 0.00 0.00 -0.05 -0.04 1.69 1.60 1xruA1 LYS 165 HD3 0.06 0.01 -0.08 -0.04 1.68 1.63 1xruA1 LYS 165 HE2 0.02 0.03 -0.11 -0.04 2.99 2.88 1xruA1 LYS 165 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.85 1xruA1 TYR 166 H -0.08 0.20 0.14 -0.55 8.29 8.01 1xruA1 TYR 166 HA -0.25 0.13 0.46 -0.75 4.56 4.14 1xruA1 TYR 166 HB2 -0.73 0.04 0.09 -0.04 3.06 2.42 1xruA1 TYR 166 HB3 -1.13 -0.02 -0.15 -0.04 2.98 1.64 1xruA1 TYR 166 HD2 -0.30 -0.00 -0.08 -0.04 7.15 6.72 1xruA1 TYR 166 HE2 -0.13 0.04 -0.09 -0.04 6.85 6.64 1xruA1 PHE 167 H -0.21 0.18 0.01 -0.55 8.34 7.77 1xruA1 PHE 167 HA -0.03 0.19 0.87 -0.75 4.62 4.90 1xruA1 PHE 167 HB2 -0.05 -0.07 0.13 -0.04 3.15 3.11 1xruA1 PHE 167 HB3 -0.05 0.08 -0.05 -0.04 3.06 3.00 1xruA1 PHE 167 HD2 -0.02 0.09 -0.17 -0.04 7.28 7.13 1xruA1 PHE 167 HE2 0.02 0.00 -0.23 -0.04 7.38 7.14 1xruA1 PHE 167 HZ 0.02 -0.06 -0.26 -0.04 7.32 6.98 1xruA1 VAL 168 H 0.08 0.33 0.04 -0.55 8.24 8.14 1xruA1 VAL 168 HA 0.16 0.22 0.61 -0.75 4.13 4.36 1xruA1 VAL 168 HB 0.05 -0.02 0.06 -0.04 2.12 2.17 1xruA1 VAL 168 HG13 0.06 -0.00 -0.24 -0.04 0.97 0.74 1xruA1 VAL 168 HG23 0.02 -0.03 -0.23 -0.04 0.95 0.67 1xruA1 PRO 169 HA -0.00 0.21 0.41 -0.51 4.44 4.54 1xruA1 PRO 169 HB2 0.11 -0.02 0.06 -0.04 2.28 2.38 1xruA1 PRO 169 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 1xruA1 PRO 169 HG2 0.20 0.07 0.10 -0.04 2.03 2.36 1xruA1 PRO 169 HG3 0.09 0.06 0.08 -0.04 2.03 2.22 1xruA1 PRO 169 HD2 0.34 0.08 0.19 -0.04 3.68 4.25 1xruA1 PRO 169 HD3 0.35 0.19 0.18 -0.04 3.65 4.33 1xruA1 ASP 170 H 0.05 0.07 -0.29 -0.55 8.40 7.68 1xruA1 ASP 170 HA 0.01 0.06 0.40 -0.75 4.63 4.35 1xruA1 ASP 170 HB2 0.01 0.04 -0.01 -0.04 2.71 2.71 1xruA1 ASP 170 HB3 0.00 0.04 0.07 -0.04 2.70 2.77 1xruA1 VAL 171 H 0.01 0.42 -0.30 -0.55 8.24 7.82 1xruA1 VAL 171 HA -0.01 0.18 0.96 -0.75 4.13 4.51 1xruA1 VAL 171 HB 0.03 -0.10 0.16 -0.04 2.12 2.16 1xruA1 VAL 171 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.89 1xruA1 VAL 171 HG23 -0.04 0.03 -0.05 -0.04 0.95 0.85 1xruA1 LEU 172 H -0.02 0.55 0.19 -0.55 8.37 8.55 1xruA1 LEU 172 HA -0.07 0.07 0.49 -0.75 4.35 4.09 1xruA1 LEU 172 HB2 -0.10 -0.04 0.10 -0.04 1.64 1.56 1xruA1 LEU 172 HB3 -0.01 0.06 -0.37 -0.04 1.64 1.28 1xruA1 LEU 172 HG -0.38 0.10 -0.55 -0.04 1.64 0.78 1xruA1 LEU 172 HD13 -0.20 -0.00 -0.11 -0.04 0.93 0.58 1xruA1 LEU 172 HD23 0.03 0.03 -0.11 -0.04 0.89 0.80 1xruA1 GLU 173 H -0.22 0.12 0.11 -0.55 8.60 8.07 1xruA1 GLU 173 HA -0.32 0.15 0.75 -0.75 4.29 4.12 1xruA1 GLU 173 HB2 -0.54 -0.04 0.11 -0.04 2.09 1.58 1xruA1 GLU 173 HB3 -1.22 0.03 -0.05 -0.04 1.99 0.72 1xruA1 GLU 173 HG2 -0.22 0.05 -0.03 -0.04 2.34 2.10 1xruA1 GLU 173 HG3 -0.17 -0.01 -0.04 -0.04 2.34 2.08 1xruA1 THR 174 H -0.33 0.31 0.13 -0.55 8.28 7.84 1xruA1 THR 174 HA -0.24 0.13 0.68 -0.75 4.39 4.21 1xruA1 THR 174 HB -0.08 -0.16 0.08 -0.04 4.32 4.11 1xruA1 THR 174 HG23 -0.56 0.04 -0.35 -0.04 1.22 0.31 1xruA1 CYS 175 H 0.16 0.11 0.12 -0.55 8.50 8.34 1xruA1 CYS 175 HA 0.19 0.11 0.55 -0.75 4.58 4.68 1xruA1 CYS 175 HB2 0.03 0.02 0.22 -0.04 2.97 3.20 1xruA1 CYS 175 HB3 -0.03 0.05 0.08 -0.04 2.97 3.03 1xruA1 GLN 176 H 0.03 -0.20 0.10 -0.55 8.47 7.85 1xruA1 GLN 176 HA 0.02 0.17 0.50 -0.75 4.36 4.29 1xruA1 GLN 176 HB2 0.00 -0.01 0.17 -0.04 2.15 2.27 1xruA1 GLN 176 HB3 -0.02 0.08 -0.11 -0.04 2.02 1.93 1xruA1 GLN 176 HG2 -0.05 -0.04 -0.04 -0.04 2.40 2.23 1xruA1 GLN 176 HG3 -0.01 -0.02 -0.12 -0.04 2.39 2.20 1xruA1 GLN 176 HE21 -0.06 -0.02 0.04 -0.04 6.97 6.89 1xruA1 GLN 176 HE22 -0.10 0.52 0.06 -0.04 7.69 8.12 1xruA1 LEU 177 H 0.04 -0.24 0.08 -0.55 8.37 7.71 1xruA1 LEU 177 HA 0.09 0.28 0.77 -0.75 4.35 4.73 1xruA1 LEU 177 HB2 0.03 0.01 0.02 -0.04 1.64 1.67 1xruA1 LEU 177 HB3 0.06 -0.13 0.05 -0.04 1.64 1.59 1xruA1 LEU 177 HG 0.09 0.00 -0.32 -0.04 1.64 1.37 1xruA1 LEU 177 HD13 0.06 0.02 0.02 -0.04 0.93 0.99 1xruA1 LEU 177 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 1xruA1 SER 178 H 0.19 0.35 0.17 -0.55 8.46 8.63 1xruA1 SER 178 HA 0.19 0.37 0.67 -0.75 4.49 4.97 1xruA1 SER 178 HB2 0.48 0.00 0.04 -0.04 3.95 4.43 1xruA1 SER 178 HB3 0.45 0.01 0.10 -0.04 3.93 4.45 1xruA1 GLY 180 HA2 -0.33 -0.26 0.45 -0.51 4.01 3.37 1xruA1 GLY 180 HA3 -0.66 -0.06 0.24 -0.51 4.01 3.02 1xruA1 LEU 181 H -0.01 0.74 0.37 -0.55 8.37 8.92 1xruA1 LEU 181 HA -0.21 0.28 1.13 -0.75 4.35 4.80 1xruA1 LEU 181 HB2 -0.02 0.00 -0.05 -0.04 1.64 1.53 1xruA1 LEU 181 HB3 0.18 -0.05 0.15 -0.04 1.64 1.88 1xruA1 LEU 181 HG 0.09 0.09 -0.07 -0.04 1.64 1.71 1xruA1 LEU 181 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.94 1xruA1 LEU 181 HD23 0.02 -0.02 -0.34 -0.04 0.89 0.51 1xruA1 THR 182 H -0.47 0.75 0.37 -0.55 8.28 8.39 1xruA1 THR 182 HA -0.08 0.28 1.17 -0.75 4.39 5.01 1xruA1 THR 182 HB -0.82 0.01 0.08 -0.04 4.32 3.55 1xruA1 THR 182 HG23 0.08 -0.01 -0.27 -0.04 1.22 0.97 1xruA1 GLU 183 H -0.05 0.57 0.31 -0.55 8.60 8.88 1xruA1 GLU 183 HA -0.10 0.18 1.14 -0.75 4.29 4.75 1xruA1 GLU 183 HB2 -0.04 -0.02 -0.02 -0.04 2.09 1.97 1xruA1 GLU 183 HB3 -0.03 -0.07 0.17 -0.04 1.99 2.02 1xruA1 GLU 183 HG2 -0.04 0.11 -0.26 -0.04 2.34 2.11 1xruA1 GLU 183 HG3 -0.06 0.05 -0.02 -0.04 2.34 2.26 1xruA1 LEU 184 H -0.18 0.55 0.33 -0.55 8.37 8.53 1xruA1 LEU 184 HA -0.06 0.06 0.64 -0.75 4.35 4.23 1xruA1 LEU 184 HB2 -0.43 -0.03 0.25 -0.04 1.64 1.40 1xruA1 LEU 184 HB3 -0.19 0.15 -0.01 -0.04 1.64 1.55 1xruA1 LEU 184 HG -0.50 0.00 -0.24 -0.04 1.64 0.85 1xruA1 LEU 184 HD13 -0.00 0.00 -0.30 -0.04 0.93 0.59 1xruA1 LEU 184 HD23 -0.09 -0.02 -0.23 -0.04 0.89 0.51 1xruA1 ALA 185 H -0.03 0.56 0.25 -0.55 8.40 8.63 1xruA1 ALA 185 HA -0.03 0.08 0.46 -0.75 4.34 4.10 1xruA1 ALA 185 HB3 -0.01 -0.03 -0.00 -0.04 1.41 1.33 1xruA1 PRO 186 HA -0.02 0.01 0.47 -0.51 4.44 4.39 1xruA1 PRO 186 HB2 -0.00 -0.02 0.08 -0.04 2.28 2.30 1xruA1 PRO 186 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 1xruA1 PRO 186 HG2 -0.00 0.00 0.09 -0.04 2.03 2.08 1xruA1 PRO 186 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 1xruA1 PRO 186 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 1xruA1 PRO 186 HD3 -0.01 0.17 0.21 -0.04 3.65 3.97 1xruA1 GLY 187 H -0.01 0.07 0.21 -0.55 8.43 8.16 1xruA1 GLY 187 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 1xruA1 GLY 187 HA3 0.00 0.08 0.52 -0.51 4.01 4.10 1xruA1 ASN 188 H -0.02 0.55 -0.24 -0.55 8.53 8.28 1xruA1 ASN 188 HA 0.03 0.04 0.82 -0.75 4.76 4.89 1xruA1 ASN 188 HB2 -0.03 0.22 0.03 -0.04 2.88 3.07 1xruA1 ASN 188 HB3 0.02 0.03 -0.27 -0.04 2.79 2.52 1xruA1 ASN 188 HD21 0.01 -0.12 -0.14 -0.04 7.03 6.74 1xruA1 ASN 188 HD22 -0.00 0.25 -0.43 -0.04 7.74 7.52 1xruA1 LEU 189 H 0.06 0.22 0.25 -0.55 8.37 8.35 1xruA1 LEU 189 HA -0.00 0.16 0.74 -0.75 4.35 4.50 1xruA1 LEU 189 HB2 -0.19 0.03 0.03 -0.04 1.64 1.47 1xruA1 LEU 189 HB3 -0.17 -0.01 0.03 -0.04 1.64 1.45 1xruA1 LEU 189 HG -0.01 -0.05 -0.33 -0.04 1.64 1.21 1xruA1 LEU 189 HD13 -0.05 0.06 -0.11 -0.04 0.93 0.78 1xruA1 LEU 189 HD23 0.00 0.03 -0.72 -0.04 0.89 0.16 1xruA1 TRP 190 H 0.25 0.52 0.35 -0.55 7.97 8.55 1xruA1 TRP 190 HA 0.11 0.34 1.11 -0.75 4.62 5.42 1xruA1 TRP 190 HB2 0.03 0.11 0.13 -0.04 3.23 3.45 1xruA1 TRP 190 HB3 0.04 -0.02 -0.10 -0.04 3.23 3.10 1xruA1 TRP 190 HD1 0.01 0.01 -0.01 -0.04 7.22 7.20 1xruA1 TRP 190 HE1 -0.01 -0.04 -0.05 -0.04 10.20 10.05 1xruA1 TRP 190 HE3 0.03 0.14 -0.01 -0.04 7.59 7.71 1xruA1 TRP 190 HZ2 -0.04 -0.04 -0.06 -0.04 7.44 7.25 1xruA1 TRP 190 HZ3 -0.03 0.02 -0.20 -0.04 7.13 6.88 1xruA1 TRP 190 HH2 -0.04 -0.00 -0.10 -0.04 7.19 7.01 1xruA1 ASN 191 H 0.41 0.57 0.40 -0.55 8.53 9.36 1xruA1 ASN 191 HA 0.25 0.13 0.85 -0.75 4.76 5.23 1xruA1 ASN 191 HB2 0.15 -0.02 0.00 -0.04 2.88 2.98 1xruA1 ASN 191 HB3 0.20 0.03 -0.14 -0.04 2.79 2.84 1xruA1 ASN 191 HD21 0.24 -0.01 -0.15 -0.04 7.03 7.07 1xruA1 ASN 191 HD22 0.27 0.05 -0.13 -0.04 7.74 7.88 1xruA1 THR 192 H 0.22 0.13 0.03 -0.55 8.28 8.11 1xruA1 THR 192 HA 0.16 0.07 0.21 -0.75 4.39 4.08 1xruA1 THR 192 HB 0.15 0.07 0.22 -0.04 4.32 4.72 1xruA1 THR 192 HG23 0.09 0.03 0.07 -0.04 1.22 1.36 1xruA1 PRO 194 HA -0.11 -0.12 0.57 -0.51 4.44 4.27 1xruA1 PRO 194 HB2 -0.01 0.33 0.03 -0.04 2.28 2.58 1xruA1 PRO 194 HB3 -0.06 -0.28 0.21 -0.04 2.02 1.85 1xruA1 PRO 194 HG2 0.02 0.06 -0.03 -0.04 2.03 2.04 1xruA1 PRO 194 HG3 -0.04 -0.09 0.00 -0.04 2.03 1.86 1xruA1 PRO 194 HD2 -0.02 -0.02 0.09 -0.04 3.68 3.68 1xruA1 PRO 194 HD3 -0.06 -0.08 0.10 -0.04 3.65 3.57 1xruA1 CYS 195 H -0.07 0.02 0.27 -0.55 8.50 8.18 1xruA1 CYS 195 HA -0.08 0.26 0.63 -0.75 4.58 4.63 1xruA1 CYS 195 HB2 -0.25 -0.06 0.19 -0.04 2.97 2.81 1xruA1 CYS 195 HB3 -0.11 0.07 0.13 -0.04 2.97 3.01 1xruA1 HIS 196 H -0.51 0.29 0.24 -0.55 8.41 7.89 1xruA1 HIS 196 HA -0.10 0.13 0.64 -0.75 4.63 4.55 1xruA1 HIS 196 HB2 -0.13 0.16 -0.09 -0.04 3.26 3.16 1xruA1 HIS 196 HB3 -0.02 -0.04 -0.30 -0.04 3.20 2.80 1xruA1 HIS 196 HD2 0.03 0.01 -0.20 -0.04 6.97 6.76 1xruA1 HIS 196 HE1 0.50 0.04 -0.17 -0.04 7.75 8.08 1xruA1 THR 197 H -0.01 0.58 0.28 -0.55 8.28 8.58 1xruA1 THR 197 HA -0.35 0.32 0.69 -0.75 4.39 4.30 1xruA1 THR 197 HB -0.06 0.11 -0.04 -0.04 4.32 4.29 1xruA1 THR 197 HG23 -0.09 -0.01 -0.42 -0.04 1.22 0.66 1xruA1 HIS 198 H -0.27 0.50 0.12 -0.55 8.41 8.21 1xruA1 HIS 198 HA 0.03 0.03 0.78 -0.75 4.63 4.72 1xruA1 HIS 198 HB2 0.04 -0.18 0.05 -0.04 3.26 3.13 1xruA1 HIS 198 HB3 0.02 0.16 0.08 -0.04 3.20 3.43 1xruA1 HIS 198 HD2 0.12 -0.02 -0.29 -0.04 6.97 6.73 1xruA1 HIS 198 HE1 0.12 0.21 -0.69 -0.04 7.75 7.36 1xruA1 GLU 199 H 0.09 0.12 0.10 -0.55 8.60 8.37 1xruA1 GLU 199 HA 0.10 0.10 0.40 -0.75 4.29 4.14 1xruA1 GLU 199 HB2 0.06 -0.03 0.12 -0.04 2.09 2.20 1xruA1 GLU 199 HB3 0.06 -0.03 0.00 -0.04 1.99 1.99 1xruA1 GLU 199 HG2 0.07 0.06 0.02 -0.04 2.34 2.45 1xruA1 GLU 199 HG3 0.05 -0.04 0.02 -0.04 2.34 2.34 1xruA1 ARG 200 H 0.08 0.09 -0.22 -0.55 8.46 7.86 1xruA1 ARG 200 HA 0.05 0.16 0.79 -0.75 4.34 4.58 1xruA1 ARG 200 HB2 0.01 0.07 0.04 -0.04 1.90 1.99 1xruA1 ARG 200 HB3 0.01 -0.10 0.15 -0.04 1.80 1.81 1xruA1 ARG 200 HG2 0.02 0.01 -0.01 -0.04 1.67 1.65 1xruA1 ARG 200 HG3 0.04 -0.07 -0.14 -0.04 1.67 1.45 1xruA1 ARG 200 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1xruA1 ARG 200 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1xruA1 ARG 201 H 0.12 0.50 -0.31 -0.55 8.46 8.22 1xruA1 ARG 201 HA -0.01 0.16 0.83 -0.75 4.34 4.57 1xruA1 ARG 201 HB2 -0.46 -0.04 -0.03 -0.04 1.90 1.32 1xruA1 ARG 201 HB3 -0.16 0.26 0.08 -0.04 1.80 1.94 1xruA1 ARG 201 HG2 -0.05 0.00 -0.07 -0.04 1.67 1.51 1xruA1 ARG 201 HG3 -0.08 -0.27 -0.54 -0.04 1.67 0.74 1xruA1 ARG 201 HD2 -0.04 0.09 -0.13 -0.04 3.22 3.10 1xruA1 ARG 201 HD3 -0.13 -0.11 -0.25 -0.04 3.22 2.69 1xruA1 GLU 203 HA 0.12 0.14 0.52 -0.75 4.29 4.31 1xruA1 GLU 203 HB2 -0.57 -0.04 -0.03 -0.04 2.09 1.41 1xruA1 GLU 203 HB3 0.23 -0.07 -0.01 -0.04 1.99 2.11 1xruA1 GLU 203 HG2 0.19 0.03 -0.10 -0.04 2.34 2.41 1xruA1 GLU 203 HG3 0.27 0.01 -0.18 -0.04 2.34 2.40 1xruA1 VAL 204 H 0.23 0.52 0.28 -0.55 8.24 8.71 1xruA1 VAL 204 HA 0.06 0.28 1.04 -0.75 4.13 4.75 1xruA1 VAL 204 HB 0.14 -0.08 0.10 -0.04 2.12 2.24 1xruA1 VAL 204 HG13 0.14 -0.01 -0.23 -0.04 0.97 0.83 1xruA1 VAL 204 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.82 1xruA1 TYR 205 H 0.17 0.54 0.32 -0.55 8.29 8.77 1xruA1 TYR 205 HA 0.19 0.31 1.06 -0.75 4.56 5.38 1xruA1 TYR 205 HB2 -0.07 0.02 0.08 -0.04 3.06 3.05 1xruA1 TYR 205 HB3 -0.36 -0.06 -0.10 -0.04 2.98 2.43 1xruA1 TYR 205 HD2 0.12 -0.03 -0.42 -0.04 7.15 6.78 1xruA1 TYR 205 HE2 0.16 -0.01 -0.20 -0.04 6.85 6.75 1xruA1 PHE 206 H 0.13 0.60 0.34 -0.55 8.34 8.85 1xruA1 PHE 206 HA -0.06 0.23 0.93 -0.75 4.62 4.98 1xruA1 PHE 206 HB2 -0.47 0.04 -0.14 -0.04 3.15 2.54 1xruA1 PHE 206 HB3 -0.51 -0.04 0.12 -0.04 3.06 2.59 1xruA1 PHE 206 HD2 -0.42 0.01 -0.30 -0.04 7.28 6.53 1xruA1 PHE 206 HE2 -0.33 0.01 -0.31 -0.04 7.38 6.71 1xruA1 PHE 206 HZ 0.07 -0.07 -0.11 -0.04 7.32 7.17 1xruA1 TYR 207 H -0.05 0.68 0.30 -0.55 8.29 8.67 1xruA1 TYR 207 HA -0.10 0.20 1.03 -0.75 4.56 4.94 1xruA1 TYR 207 HB2 -0.17 0.11 0.12 -0.04 3.06 3.08 1xruA1 TYR 207 HB3 -0.22 -0.02 -0.03 -0.04 2.98 2.67 1xruA1 TYR 207 HD2 -0.22 0.09 -0.12 -0.04 7.15 6.86 1xruA1 TYR 207 HE2 -0.22 0.01 -0.19 -0.04 6.85 6.41 1xruA1 PHE 208 H -0.28 0.82 0.44 -0.55 8.34 8.77 1xruA1 PHE 208 HA -0.10 -0.11 0.66 -0.75 4.62 4.32 1xruA1 PHE 208 HB2 -0.03 -0.15 0.17 -0.04 3.15 3.10 1xruA1 PHE 208 HB3 -0.50 0.11 -0.12 -0.04 3.06 2.51 1xruA1 PHE 208 HD2 -0.34 -0.01 -0.30 -0.04 7.28 6.59 1xruA1 PHE 208 HE2 -0.01 0.01 -0.16 -0.04 7.38 7.18 1xruA1 PHE 208 HZ -0.03 0.02 -0.19 -0.04 7.32 7.08 1xruA1 ASN 209 H 0.28 0.14 0.10 -0.55 8.53 8.51 1xruA1 ASN 209 HA 0.13 0.04 0.25 -0.75 4.76 4.42 1xruA1 ASN 209 HB2 -0.10 0.14 -0.02 -0.04 2.88 2.86 1xruA1 ASN 209 HB3 0.04 0.02 0.13 -0.04 2.79 2.93 1xruA1 ASN 209 HD21 0.40 0.04 -0.04 -0.04 7.03 7.38 1xruA1 ASN 209 HD22 -0.02 0.01 -0.09 -0.04 7.74 7.59 1xruA1 ASP 211 HA 0.01 -0.05 0.22 -0.75 4.63 4.05 1xruA1 ASP 211 HB2 0.00 0.01 0.03 -0.04 2.71 2.72 1xruA1 ASP 211 HB3 -0.00 -0.13 0.03 -0.04 2.70 2.56 1xruA1 ASP 212 H -0.01 0.10 0.12 -0.55 8.40 8.06 1xruA1 ASP 212 HA -0.05 0.13 0.44 -0.75 4.63 4.40 1xruA1 ASP 212 HB2 -0.02 -0.04 0.08 -0.04 2.71 2.69 1xruA1 ASP 212 HB3 -0.04 0.04 0.10 -0.04 2.70 2.76 1xruA1 ASP 213 H -0.01 -0.00 -0.36 -0.55 8.40 7.48 1xruA1 ASP 213 HA -0.02 0.22 0.79 -0.75 4.63 4.86 1xruA1 ASP 213 HB2 -0.01 0.01 0.13 -0.04 2.71 2.80 1xruA1 ASP 213 HB3 -0.01 -0.06 0.00 -0.04 2.70 2.58 1xruA1 ALA 214 H -0.02 0.50 -0.32 -0.55 8.40 8.02 1xruA1 ALA 214 HA -0.02 0.14 0.89 -0.75 4.34 4.59 1xruA1 ALA 214 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.37 1xruA1 CYS 215 H -0.07 0.13 0.24 -0.55 8.50 8.25 1xruA1 CYS 215 HA -0.14 0.20 0.56 -0.75 4.58 4.44 1xruA1 CYS 215 HB2 -0.26 0.04 0.08 -0.04 2.97 2.78 1xruA1 CYS 215 HB3 -0.13 0.08 -0.31 -0.04 2.97 2.57 1xruA1 VAL 216 H -0.37 0.33 0.18 -0.55 8.24 7.83 1xruA1 VAL 216 HA -0.34 0.17 0.89 -0.75 4.13 4.10 1xruA1 VAL 216 HB -0.82 0.05 -0.00 -0.04 2.12 1.31 1xruA1 VAL 216 HG13 -0.83 -0.01 -0.46 -0.04 0.97 -0.37 1xruA1 VAL 216 HG23 -0.93 -0.01 -0.26 -0.04 0.95 -0.30 1xruA1 PHE 217 H -0.05 0.84 0.23 -0.55 8.34 8.81 1xruA1 PHE 217 HA -0.13 0.10 0.71 -0.75 4.62 4.54 1xruA1 PHE 217 HB2 -0.28 0.08 0.25 -0.04 3.15 3.15 1xruA1 PHE 217 HB3 -0.26 -0.00 0.04 -0.04 3.06 2.80 1xruA1 PHE 217 HD2 -0.39 0.08 -0.09 -0.04 7.28 6.84 1xruA1 PHE 217 HE2 -0.14 -0.02 -0.10 -0.04 7.38 7.08 1xruA1 PHE 217 HZ -0.08 -0.03 -0.08 -0.04 7.32 7.09 1xruA1 HIS 218 H 0.00 0.68 0.15 -0.55 8.41 8.71 1xruA1 HIS 218 HA -0.03 0.18 0.63 -0.75 4.63 4.66 1xruA1 HIS 218 HB2 -0.13 -0.02 -0.05 -0.04 3.26 3.02 1xruA1 HIS 218 HB3 -0.02 0.02 0.14 -0.04 3.20 3.29 1xruA1 HIS 218 HD2 -0.01 -0.05 -0.03 -0.04 6.97 6.84 1xruA1 HIS 218 HE1 -0.32 0.00 -0.16 -0.04 7.75 7.23 1xruA1 GLY 221 HA2 0.50 -0.10 0.17 -0.51 4.01 4.07 1xruA1 GLY 221 HA3 0.15 0.07 0.18 -0.51 4.01 3.90 1xruA1 GLN 222 H 0.22 0.05 0.04 -0.55 8.47 8.24 1xruA1 GLN 222 HA 0.17 0.31 0.54 -0.75 4.36 4.62 1xruA1 GLN 222 HB2 0.03 -0.06 0.05 -0.04 2.15 2.12 1xruA1 GLN 222 HB3 0.04 -0.06 0.05 -0.04 2.02 2.02 1xruA1 GLN 222 HG2 0.18 0.22 0.07 -0.04 2.40 2.83 1xruA1 GLN 222 HG3 -0.03 -0.04 0.04 -0.04 2.39 2.32 1xruA1 GLN 222 HE21 -0.09 -0.07 0.00 -0.04 6.97 6.77 1xruA1 GLN 222 HE22 -0.01 0.09 0.03 -0.04 7.69 7.76 1xruA1 PRO 223 HA -0.01 0.11 0.31 -0.51 4.44 4.34 1xruA1 PRO 223 HB2 0.00 -0.04 -0.01 -0.04 2.28 2.18 1xruA1 PRO 223 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.94 1xruA1 PRO 223 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.00 1xruA1 PRO 223 HG3 -0.03 0.10 -0.01 -0.04 2.03 2.05 1xruA1 PRO 223 HD2 0.03 0.00 0.15 -0.04 3.68 3.83 1xruA1 PRO 223 HD3 0.04 0.31 0.22 -0.04 3.65 4.18 1xruA1 GLN 224 H 0.01 0.04 -0.33 -0.55 8.47 7.65 1xruA1 GLN 224 HA 0.00 0.26 0.73 -0.75 4.36 4.60 1xruA1 GLN 224 HB2 0.00 -0.06 -0.02 -0.04 2.15 2.04 1xruA1 GLN 224 HB3 0.00 0.00 0.13 -0.04 2.02 2.11 1xruA1 GLN 224 HG2 0.00 -0.07 -0.11 -0.04 2.40 2.18 1xruA1 GLN 224 HG3 -0.00 -0.05 -0.02 -0.04 2.39 2.28 1xruA1 GLN 224 HE21 -0.01 0.50 -0.26 -0.04 6.97 7.16 1xruA1 GLN 224 HE22 -0.00 -0.16 -0.27 -0.04 7.69 7.21 1xruA1 GLU 225 H 0.02 0.60 -0.49 -0.55 8.60 8.19 1xruA1 GLU 225 HA 0.02 0.15 0.70 -0.75 4.29 4.40 1xruA1 GLU 225 HB2 -0.00 -0.07 -0.20 -0.04 2.09 1.77 1xruA1 GLU 225 HB3 0.01 -0.10 0.12 -0.04 1.99 1.98 1xruA1 GLU 225 HG2 -0.02 -0.09 0.04 -0.04 2.34 2.23 1xruA1 GLU 225 HG3 0.02 0.09 0.06 -0.04 2.34 2.47 1xruA1 THR 226 H 0.03 0.10 -0.17 -0.55 8.28 7.69 1xruA1 THR 226 HA 0.05 0.13 0.36 -0.75 4.39 4.18 1xruA1 THR 226 HB 0.05 0.08 -0.08 -0.04 4.32 4.33 1xruA1 THR 226 HG23 0.01 0.04 -0.12 -0.04 1.22 1.11 1xruA1 ARG 227 H 0.05 0.36 0.05 -0.55 8.46 8.37 1xruA1 ARG 227 HA 0.03 0.07 0.65 -0.75 4.34 4.34 1xruA1 ARG 227 HB2 0.05 0.05 0.01 -0.04 1.90 1.97 1xruA1 ARG 227 HB3 0.00 -0.06 0.10 -0.04 1.80 1.80 1xruA1 ARG 227 HG2 0.06 0.07 -0.48 -0.04 1.67 1.28 1xruA1 ARG 227 HG3 0.08 0.01 -0.08 -0.04 1.67 1.64 1xruA1 ARG 227 HD2 0.01 -0.06 0.02 -0.04 3.22 3.14 1xruA1 ARG 227 HD3 0.02 0.08 0.04 -0.04 3.22 3.32 1xruA1 HIS 228 H -0.22 0.17 0.16 -0.55 8.41 7.97 1xruA1 HIS 228 HA 0.06 0.48 0.77 -0.75 4.63 5.19 1xruA1 HIS 228 HB2 0.12 -0.02 -0.06 -0.04 3.26 3.26 1xruA1 HIS 228 HB3 0.08 0.04 -0.28 -0.04 3.20 3.00 1xruA1 HIS 228 HD2 0.12 -0.05 -0.43 -0.04 6.97 6.57 1xruA1 HIS 228 HE1 0.08 -0.02 -0.06 -0.04 7.75 7.70 1xruA1 ILE 229 H 0.20 0.62 0.17 -0.55 8.25 8.68 1xruA1 ILE 229 HA 0.06 0.07 0.84 -0.75 4.18 4.40 1xruA1 ILE 229 HB 0.10 0.04 0.08 -0.04 1.89 2.07 1xruA1 ILE 229 HG12 0.09 -0.02 -0.12 -0.04 1.49 1.39 1xruA1 ILE 229 HG13 0.11 -0.00 -0.38 -0.04 1.21 0.90 1xruA1 ILE 229 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.77 1xruA1 ILE 229 HD13 0.17 0.01 -0.15 -0.04 0.88 0.87 1xruA1 VAL 230 H 0.00 0.13 0.05 -0.55 8.24 7.87 1xruA1 VAL 230 HA -0.37 0.28 0.61 -0.75 4.13 3.89 1xruA1 VAL 230 HB -0.14 -0.01 0.09 -0.04 2.12 2.02 1xruA1 VAL 230 HG13 -0.59 0.01 -0.05 -0.04 0.97 0.30 1xruA1 VAL 230 HG23 -0.07 -0.01 -0.07 -0.04 0.95 0.76 1xruA1 HIS 232 HA -0.12 -0.07 0.22 -0.75 4.63 3.90 1xruA1 HIS 232 HB2 -0.05 -0.03 0.14 -0.04 3.26 3.29 1xruA1 HIS 232 HB3 -0.07 -0.05 0.03 -0.04 3.20 3.07 1xruA1 HIS 232 HD2 -0.03 -0.05 0.01 -0.04 6.97 6.85 1xruA1 HIS 232 HE1 0.03 0.06 0.02 -0.04 7.75 7.81 1xruA1 ASN 233 H 0.10 0.11 0.04 -0.55 8.53 8.23 1xruA1 ASN 233 HA 0.07 -0.05 0.26 -0.75 4.76 4.28 1xruA1 ASN 233 HB2 0.03 0.08 0.06 -0.04 2.88 3.01 1xruA1 ASN 233 HB3 0.05 -0.01 0.05 -0.04 2.79 2.85 1xruA1 ASN 233 HD21 0.10 -0.08 -0.01 -0.04 7.03 7.01 1xruA1 ASN 233 HD22 0.07 0.02 -0.06 -0.04 7.74 7.74 1xruA1 GLU 234 H 0.02 0.17 0.37 -0.55 8.60 8.62 1xruA1 GLU 234 HA -0.25 0.12 0.47 -0.75 4.29 3.88 1xruA1 GLU 234 HB2 0.26 0.14 -0.08 -0.04 2.09 2.37 1xruA1 GLU 234 HB3 0.44 -0.12 0.20 -0.04 1.99 2.47 1xruA1 GLU 234 HG2 0.41 0.02 0.04 -0.04 2.34 2.77 1xruA1 GLU 234 HG3 0.20 -0.14 0.04 -0.04 2.34 2.39 1xruA1 GLN 235 H -0.01 0.30 0.22 -0.55 8.47 8.43 1xruA1 GLN 235 HA 0.14 0.15 0.83 -0.75 4.36 4.73 1xruA1 GLN 235 HB2 -0.05 0.03 -0.01 -0.04 2.15 2.09 1xruA1 GLN 235 HB3 -0.04 -0.01 -0.00 -0.04 2.02 1.93 1xruA1 GLN 235 HG2 -0.06 0.15 0.01 -0.04 2.40 2.47 1xruA1 GLN 235 HG3 -0.07 0.15 -0.45 -0.04 2.39 1.98 1xruA1 GLN 235 HE21 -0.45 -0.11 0.08 -0.04 6.97 6.45 1xruA1 GLN 235 HE22 -0.29 0.10 -0.19 -0.04 7.69 7.27 1xruA1 ALA 236 H 0.12 0.41 0.27 -0.55 8.40 8.66 1xruA1 ALA 236 HA 0.22 0.26 1.22 -0.75 4.34 5.28 1xruA1 ALA 236 HB3 0.18 -0.02 -0.02 -0.04 1.41 1.51 1xruA1 VAL 237 H 0.08 0.67 0.37 -0.55 8.24 8.82 1xruA1 VAL 237 HA 0.03 0.34 1.01 -0.75 4.13 4.75 1xruA1 VAL 237 HB -0.12 -0.04 -0.18 -0.04 2.12 1.74 1xruA1 VAL 237 HG13 -0.56 -0.01 -0.02 -0.04 0.97 0.34 1xruA1 VAL 237 HG23 -0.12 0.02 -0.18 -0.04 0.95 0.63 1xruA1 ILE 238 H 0.09 0.60 0.31 -0.55 8.25 8.70 1xruA1 ILE 238 HA 0.01 0.12 0.82 -0.75 4.18 4.38 1xruA1 ILE 238 HB 0.20 -0.00 0.18 -0.04 1.89 2.23 1xruA1 ILE 238 HG12 0.04 -0.01 -0.07 -0.04 1.49 1.41 1xruA1 ILE 238 HG13 0.06 -0.04 -0.10 -0.04 1.21 1.09 1xruA1 ILE 238 HG23 0.06 -0.02 -0.17 -0.04 0.93 0.77 1xruA1 ILE 238 HD13 0.05 0.00 -0.08 -0.04 0.88 0.82 1xruA1 SER 239 H -0.09 0.60 0.32 -0.55 8.46 8.74 1xruA1 SER 239 HA -0.31 0.13 1.07 -0.75 4.49 4.63 1xruA1 SER 239 HB2 -0.19 -0.14 -0.10 -0.04 3.95 3.48 1xruA1 SER 239 HB3 -0.32 0.23 0.19 -0.04 3.93 3.98 1xruA1 PRO 240 HA -0.25 0.02 0.45 -0.51 4.44 4.16 1xruA1 PRO 240 HB2 -2.24 -0.11 0.02 -0.04 2.28 -0.09 1xruA1 PRO 240 HB3 -0.60 -0.05 0.15 -0.04 2.02 1.48 1xruA1 PRO 240 HG2 -0.55 -0.02 0.03 -0.04 2.03 1.44 1xruA1 PRO 240 HG3 -0.04 0.02 0.02 -0.04 2.03 1.99 1xruA1 PRO 240 HD2 -0.90 0.11 0.19 -0.04 3.68 3.04 1xruA1 PRO 240 HD3 -0.51 0.35 0.16 -0.04 3.65 3.62 1xruA1 SER 241 H -0.17 0.01 0.19 -0.55 8.46 7.95 1xruA1 SER 241 HA 0.01 0.41 0.52 -0.75 4.49 4.67 1xruA1 SER 241 HB2 0.06 -0.22 0.18 -0.04 3.95 3.92 1xruA1 SER 241 HB3 0.09 0.00 0.19 -0.04 3.93 4.17 1xruA1 TRP 242 H -0.50 -0.03 -0.23 -0.55 7.97 6.66 1xruA1 TRP 242 HA -0.02 0.10 0.55 -0.75 4.62 4.49 1xruA1 TRP 242 HB2 -0.03 -0.04 0.10 -0.04 3.23 3.22 1xruA1 TRP 242 HB3 -0.03 -0.06 0.07 -0.04 3.23 3.17 1xruA1 TRP 242 HD1 -0.02 -0.02 0.08 -0.04 7.22 7.22 1xruA1 TRP 242 HE1 0.05 0.42 0.13 -0.04 10.20 10.76 1xruA1 TRP 242 HE3 -0.04 0.03 -0.64 -0.04 7.59 6.91 1xruA1 TRP 242 HZ2 0.13 -0.01 -0.22 -0.04 7.44 7.30 1xruA1 TRP 242 HZ3 -0.06 -0.02 -0.06 -0.04 7.13 6.95 1xruA1 TRP 242 HH2 -0.02 0.04 -0.05 -0.04 7.19 7.13 1xruA1 SER 243 H -0.51 0.43 -0.55 -0.55 8.46 7.29 1xruA1 SER 243 HA 0.05 0.10 0.63 -0.75 4.49 4.52 1xruA1 SER 243 HB2 -1.24 -0.26 -0.05 -0.04 3.95 2.36 1xruA1 SER 243 HB3 -0.67 0.11 0.05 -0.04 3.93 3.38 1xruA1 ILE 244 H -0.10 0.50 0.22 -0.55 8.25 8.32 1xruA1 ILE 244 HA -0.52 0.36 0.72 -0.75 4.18 3.98 1xruA1 ILE 244 HB -0.30 -0.18 0.13 -0.04 1.89 1.51 1xruA1 ILE 244 HG12 -0.08 0.37 0.11 -0.04 1.49 1.84 1xruA1 ILE 244 HG13 -0.16 -0.03 -0.26 -0.04 1.21 0.72 1xruA1 ILE 244 HG23 -0.13 0.01 -0.07 -0.04 0.93 0.70 1xruA1 ILE 244 HD13 -0.07 -0.05 -0.06 -0.04 0.88 0.66 1xruA1 HIS 245 H -0.70 0.14 0.06 -0.55 8.41 7.36 1xruA1 HIS 245 HA -0.35 0.10 0.58 -0.75 4.63 4.20 1xruA1 HIS 245 HB2 -0.86 -0.09 -0.03 -0.04 3.26 2.23 1xruA1 HIS 245 HB3 -0.31 0.11 -0.02 -0.04 3.20 2.94 1xruA1 HIS 245 HD2 -0.02 -0.11 -0.01 -0.04 6.97 6.78 1xruA1 HIS 245 HE1 -0.33 0.08 -0.01 -0.04 7.75 7.45 1xruA1 SER 246 H -0.35 0.31 0.18 -0.55 8.46 8.06 1xruA1 SER 246 HA 0.14 0.17 0.71 -0.75 4.49 4.75 1xruA1 SER 246 HB2 -0.02 0.00 -0.01 -0.04 3.95 3.87 1xruA1 SER 246 HB3 0.04 -0.10 0.03 -0.04 3.93 3.87 1xruA1 GLY 247 H 0.23 0.34 0.26 -0.55 8.43 8.72 1xruA1 GLY 247 HA2 -0.06 0.31 0.92 -0.51 4.01 4.67 1xruA1 GLY 247 HA3 0.04 -0.02 0.19 -0.51 4.01 3.70 1xruA1 VAL 248 H -0.30 0.49 0.19 -0.55 8.24 8.07 1xruA1 VAL 248 HA -0.59 0.38 0.86 -0.75 4.13 4.03 1xruA1 VAL 248 HB -3.09 -0.01 -0.10 -0.04 2.12 -1.12 1xruA1 VAL 248 HG13 -0.49 0.01 0.08 -0.04 0.97 0.53 1xruA1 VAL 248 HG23 -0.97 0.02 -0.11 -0.04 0.95 -0.14 1xruA1 GLY 249 H -0.02 0.33 0.20 -0.55 8.43 8.39 1xruA1 GLY 249 HA2 -0.17 0.13 0.99 -0.51 4.01 4.45 1xruA1 GLY 249 HA3 0.01 0.18 0.46 -0.51 4.01 4.15 1xruA1 THR 250 H -0.03 0.38 0.35 -0.55 8.28 8.44 1xruA1 THR 250 HA -0.01 0.14 0.76 -0.75 4.39 4.52 1xruA1 THR 250 HB 0.02 -0.02 0.15 -0.04 4.32 4.43 1xruA1 THR 250 HG23 0.11 0.02 -0.05 -0.04 1.22 1.26 1xruA1 LYS 251 H 0.04 0.25 0.11 -0.55 8.42 8.26 1xruA1 LYS 251 HA 0.02 0.05 0.49 -0.75 4.32 4.12 1xruA1 LYS 251 HB2 0.03 0.01 -0.05 -0.04 1.87 1.82 1xruA1 LYS 251 HB3 0.03 0.04 0.10 -0.04 1.79 1.91 1xruA1 LYS 251 HG2 0.01 -0.02 0.10 -0.04 1.46 1.51 1xruA1 LYS 251 HG3 0.01 0.03 -0.33 -0.04 1.46 1.13 1xruA1 LYS 251 HD2 0.01 0.01 -0.07 -0.04 1.69 1.59 1xruA1 LYS 251 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 1xruA1 LYS 251 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 1xruA1 LYS 251 HE3 0.00 0.03 -0.08 -0.04 2.99 2.90 1xruA1 ALA 252 H 0.01 -0.07 0.12 -0.55 8.40 7.92 1xruA1 ALA 252 HA -0.09 0.29 0.50 -0.75 4.34 4.28 1xruA1 ALA 252 HB3 -0.06 -0.03 0.02 -0.04 1.41 1.30 1xruA1 TYR 253 H -0.54 0.24 0.27 -0.55 8.29 7.70 1xruA1 TYR 253 HA -0.05 0.24 0.67 -0.75 4.56 4.67 1xruA1 TYR 253 HB2 -0.02 0.05 0.15 -0.04 3.06 3.19 1xruA1 TYR 253 HB3 -0.03 0.07 -0.26 -0.04 2.98 2.71 1xruA1 TYR 253 HD2 0.06 0.20 -0.26 -0.04 7.15 7.11 1xruA1 TYR 253 HE2 0.02 -0.05 -0.07 -0.04 6.85 6.71 1xruA1 THR 254 H -0.04 0.62 0.41 -0.55 8.28 8.72 1xruA1 THR 254 HA -0.13 0.19 1.14 -0.75 4.39 4.84 1xruA1 THR 254 HB -0.95 -0.06 -0.03 -0.04 4.32 3.23 1xruA1 THR 254 HG23 -0.30 0.01 -0.11 -0.04 1.22 0.77 1xruA1 PHE 255 H -0.21 0.62 0.40 -0.55 8.34 8.59 1xruA1 PHE 255 HA -0.33 0.22 0.85 -0.75 4.62 4.60 1xruA1 PHE 255 HB2 -0.56 0.08 0.00 -0.04 3.15 2.63 1xruA1 PHE 255 HB3 -0.04 -0.05 -0.22 -0.04 3.06 2.71 1xruA1 PHE 255 HD2 -0.20 0.06 -0.21 -0.04 7.28 6.89 1xruA1 PHE 255 HE2 -0.36 0.01 -0.16 -0.04 7.38 6.83 1xruA1 PHE 255 HZ -0.01 -0.05 -0.11 -0.04 7.32 7.10 1xruA1 ILE 256 H 0.16 0.61 0.42 -0.55 8.25 8.88 1xruA1 ILE 256 HA -0.21 0.27 1.21 -0.75 4.18 4.70 1xruA1 ILE 256 HB 0.14 -0.08 0.12 -0.04 1.89 2.03 1xruA1 ILE 256 HG12 -0.02 0.08 -0.01 -0.04 1.49 1.50 1xruA1 ILE 256 HG13 0.44 -0.12 -0.25 -0.04 1.21 1.23 1xruA1 ILE 256 HG23 0.05 0.05 -0.18 -0.04 0.93 0.81 1xruA1 ILE 256 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 1xruA1 TRP 257 H -0.56 0.64 0.36 -0.55 7.97 7.87 1xruA1 TRP 257 HA 0.13 0.29 1.12 -0.75 4.62 5.40 1xruA1 TRP 257 HB2 0.19 0.05 0.02 -0.04 3.23 3.45 1xruA1 TRP 257 HB3 -0.16 -0.08 -0.05 -0.04 3.23 2.90 1xruA1 TRP 257 HD1 -0.41 -0.07 -0.18 -0.04 7.22 6.52 1xruA1 TRP 257 HE1 -0.12 -0.12 -0.23 -0.04 10.20 9.68 1xruA1 TRP 257 HE3 0.11 0.05 -0.40 -0.04 7.59 7.31 1xruA1 TRP 257 HZ2 -0.11 -0.12 -0.11 -0.04 7.44 7.06 1xruA1 TRP 257 HZ3 0.03 -0.02 -0.16 -0.04 7.13 6.93 1xruA1 TRP 257 HH2 -0.19 -0.07 -0.10 -0.04 7.19 6.79 1xruA1 GLY 258 H 0.41 0.54 0.29 -0.55 8.43 9.13 1xruA1 GLY 258 HA2 0.09 0.37 0.88 -0.51 4.01 4.84 1xruA1 GLY 258 HA3 0.15 -0.03 0.27 -0.51 4.01 3.88 1xruA1 VAL 260 HA 0.06 0.20 0.27 -0.75 4.13 3.91 1xruA1 VAL 260 HB 0.01 -0.07 0.06 -0.04 2.12 2.07 1xruA1 VAL 260 HG13 0.03 -0.03 -0.08 -0.04 0.97 0.84 1xruA1 VAL 260 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 1xruA1 GLY 261 H 0.01 0.20 0.23 -0.55 8.43 8.31 1xruA1 GLY 261 HA2 0.01 -0.03 0.39 -0.51 4.01 3.86 1xruA1 GLY 261 HA3 -0.00 0.22 0.87 -0.51 4.01 4.59 1xruA1 GLU 262 H 0.00 0.51 0.34 -0.55 8.60 8.90 1xruA1 GLU 262 HA 0.01 0.15 0.74 -0.75 4.29 4.42 1xruA1 GLU 262 HB2 0.02 -0.05 0.19 -0.04 2.09 2.20 1xruA1 GLU 262 HB3 0.02 -0.01 0.15 -0.04 1.99 2.10 1xruA1 GLU 262 HG2 0.01 0.12 0.16 -0.04 2.34 2.59 1xruA1 GLU 262 HG3 -0.00 -0.03 -0.19 -0.04 2.34 2.07 1xruA1 ASN 263 H -0.04 0.34 -0.10 -0.55 8.53 8.18 1xruA1 ASN 263 HA -0.05 0.15 0.52 -0.75 4.76 4.63 1xruA1 ASN 263 HB2 -0.08 -0.10 0.12 -0.04 2.88 2.79 1xruA1 ASN 263 HB3 -0.04 0.08 -0.14 -0.04 2.79 2.65 1xruA1 ASN 263 HD21 -0.04 0.05 -0.05 -0.04 7.03 6.95 1xruA1 ASN 263 HD22 -0.03 -0.00 -0.07 -0.04 7.74 7.60 1xruA1 GLN 264 H -0.16 0.13 -0.00 -0.55 8.47 7.90 1xruA1 GLN 264 HA -0.34 0.32 0.71 -0.75 4.36 4.30 1xruA1 GLN 264 HB2 -0.17 -0.05 0.05 -0.04 2.15 1.95 1xruA1 GLN 264 HB3 -0.25 -0.02 0.11 -0.04 2.02 1.82 1xruA1 GLN 264 HG2 -0.01 0.22 -0.27 -0.04 2.40 2.30 1xruA1 GLN 264 HG3 -0.04 0.00 -0.28 -0.04 2.39 2.03 1xruA1 GLN 264 HE21 -0.01 -0.06 -0.31 -0.04 6.97 6.55 1xruA1 GLN 264 HE22 -0.02 0.05 -0.21 -0.04 7.69 7.47 1xruA1 VAL 265 H -0.28 0.20 -0.32 -0.55 8.24 7.28 1xruA1 VAL 265 HA -0.33 0.11 0.70 -0.75 4.13 3.86 1xruA1 VAL 265 HB -0.12 0.06 0.14 -0.04 2.12 2.15 1xruA1 VAL 265 HG13 -0.07 -0.04 -0.07 -0.04 0.97 0.76 1xruA1 VAL 265 HG23 -0.11 -0.00 -0.03 -0.04 0.95 0.77 1xruA1 PHE 266 H -0.60 0.26 -0.01 -0.55 8.34 7.45 1xruA1 PHE 266 HA -0.07 0.20 0.26 -0.75 4.62 4.25 1xruA1 PHE 266 HB2 -0.03 -0.05 -0.01 -0.04 3.15 3.02 1xruA1 PHE 266 HB3 -0.08 0.07 0.01 -0.04 3.06 3.02 1xruA1 PHE 266 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.16 1xruA1 PHE 266 HE2 0.06 0.00 -0.01 -0.04 7.38 7.39 1xruA1 PHE 266 HZ 0.08 -0.01 0.01 -0.04 7.32 7.36 1xruA1 ASP 267 H 0.00 -0.01 -0.41 -0.55 8.40 7.43 1xruA1 ASP 267 HA 0.04 0.22 0.62 -0.75 4.63 4.75 1xruA1 ASP 267 HB2 0.05 0.01 0.08 -0.04 2.71 2.81 1xruA1 ASP 267 HB3 0.06 -0.00 -0.01 -0.04 2.70 2.70 1xruA1 ASP 268 H -0.04 0.41 -0.43 -0.55 8.40 7.79 1xruA1 ASP 268 HA -0.02 0.08 0.43 -0.75 4.63 4.36 1xruA1 ASP 268 HB2 -0.04 -0.12 0.02 -0.04 2.71 2.53 1xruA1 ASP 268 HB3 -0.06 0.27 0.10 -0.04 2.70 2.97 1xruA1 ASP 270 HA -0.08 -0.15 0.30 -0.75 4.63 3.95 1xruA1 ASP 270 HB2 -0.01 -0.08 0.06 -0.04 2.71 2.64 1xruA1 ASP 270 HB3 -0.02 -0.01 0.14 -0.04 2.70 2.77 1xruA1 HIS 271 H -0.10 0.00 0.13 -0.55 8.41 7.91 1xruA1 HIS 271 HA 0.05 0.20 0.56 -0.75 4.63 4.69 1xruA1 HIS 271 HB2 0.00 -0.10 0.08 -0.04 3.26 3.20 1xruA1 HIS 271 HB3 0.00 -0.00 -0.03 -0.04 3.20 3.13 1xruA1 HIS 271 HD2 -0.00 -0.06 0.06 -0.04 6.97 6.92 1xruA1 HIS 271 HE1 -0.04 0.02 -0.05 -0.04 7.75 7.63 1xruA1 VAL 272 H 0.09 0.79 0.22 -0.55 8.24 8.78 1xruA1 VAL 272 HA 0.02 0.10 0.95 -0.75 4.13 4.45 1xruA1 VAL 272 HB -0.03 -0.01 -0.12 -0.04 2.12 1.92 1xruA1 VAL 272 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.66 1xruA1 VAL 272 HG23 -0.01 0.05 -0.26 -0.04 0.95 0.69 1xruA1 ALA 273 H -0.00 0.16 0.07 -0.55 8.40 8.09 1xruA1 VAL 274 H -0.09 0.20 0.23 -0.55 8.24 8.03 1xruA1 VAL 274 HA -0.09 0.15 0.33 -0.75 4.13 3.76 1xruA1 VAL 274 HB -0.20 0.07 0.16 -0.04 2.12 2.11 1xruA1 VAL 274 HG13 -0.13 -0.00 -0.05 -0.04 0.97 0.74 1xruA1 VAL 274 HG23 -0.18 0.02 -0.00 -0.04 0.95 0.75 1xruA1 LYS 275 H -0.06 0.04 -0.33 -0.55 8.42 7.52 1xruA1 LYS 275 HA -0.04 0.06 0.37 -0.75 4.32 3.96 1xruA1 LYS 275 HB2 -0.03 0.04 0.04 -0.04 1.87 1.88 1xruA1 LYS 275 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.74 1xruA1 LYS 275 HG2 -0.04 -0.12 -0.05 -0.04 1.46 1.22 1xruA1 LYS 275 HG3 -0.03 0.10 -0.24 -0.04 1.46 1.26 1xruA1 LYS 275 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1xruA1 LYS 275 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 1xruA1 LYS 275 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1xruA1 LYS 275 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1xruA1 GLU 276 H -0.03 0.44 -0.37 -0.55 8.60 8.09 1xruA1 GLU 276 HA -0.02 0.05 0.41 -0.75 4.29 3.97 1xruA1 GLU 276 HB2 -0.02 0.15 0.03 -0.04 2.09 2.21 1xruA1 GLU 276 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.91 1xruA1 GLU 276 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.28 1xruA1 GLU 276 HG3 -0.02 -0.13 0.05 -0.04 2.34 2.21 1xruA1 ILE 277 H -0.03 0.19 -0.30 -0.55 8.25 7.56 1xruA1 ILE 277 HA -0.01 0.09 0.41 -0.75 4.18 3.91 1xruA1 ILE 277 HB -0.04 0.08 0.09 -0.04 1.89 1.99 1xruA1 ILE 277 HG12 -0.02 0.10 -0.03 -0.04 1.49 1.50 1xruA1 ILE 277 HG13 -0.04 -0.07 -0.04 -0.04 1.21 1.02 1xruA1 ILE 277 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 1xruA1 ILE 277 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 1xruA1 CYS 278 H -0.03 0.13 -0.35 -0.55 8.50 7.71 1xruA1 CYS 278 HA -0.01 0.24 0.69 -0.75 4.58 4.74 1xruA1 CYS 278 HB2 -0.01 -0.03 0.02 -0.04 2.97 2.91 1xruA1 CYS 278 HB3 -0.02 0.01 -0.08 -0.04 2.97 2.85