============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 2 1.000 83.930 10.636 13.274 -99.200 -91.000 TRP 18 1.040 71.326 11.097 2.770 -99.200 -91.000 TRP6 18 1.020 72.727 9.598 1.620 -99.200 -91.000 TYR 24 0.840 73.591 21.798 5.373 -99.200 -91.000 HIS 37 0.900 65.331 -8.882 11.589 -99.200 -91.000 PHE 41 1.000 71.894 -5.641 23.024 -99.200 -91.000 PHE 42 1.000 63.783 -8.108 21.330 -99.200 -91.000 TYR 66 0.840 46.045 -10.634 1.900 -99.200 -91.000 HIS 69 0.900 40.964 -7.862 1.503 -99.200 -91.000 PHE 76 1.000 31.656 -7.784 -3.560 -99.200 -91.000 TRP 78 1.040 35.764 -13.808 -6.318 -99.200 -91.000 TRP6 78 1.020 37.225 -14.698 -7.941 -99.200 -91.000 PHE 80 1.000 38.319 -19.880 -0.088 -99.200 -91.000 TRP 89 1.040 53.292 -16.320 14.206 -99.200 -91.000 TRP6 89 1.020 52.232 -14.253 14.617 -99.200 -91.000 TYR 107 0.840 68.437 2.337 6.677 -99.200 -91.000 PHE 111 1.000 75.841 4.292 8.326 -99.200 -91.000 PHE 119 1.000 76.473 0.995 12.838 -99.200 -91.000 PHE 120 1.000 82.970 4.979 14.817 -99.200 -91.000 TRP 123 1.040 75.135 -1.100 24.142 -99.200 -91.000 TRP6 123 1.020 72.829 -0.912 24.544 -99.200 -91.000 HIS 152 0.900 78.172 21.211 16.090 -99.200 -91.000 TRP 160 1.040 63.394 -0.977 26.095 -99.200 -91.000 TRP6 160 1.020 64.237 -1.964 24.132 -99.200 -91.000 HIS 162 0.900 56.321 1.977 32.626 -99.200 -91.000 HIS 171 0.900 56.249 -15.816 34.924 -99.200 -91.000 PHE 179 1.000 56.920 -6.145 15.587 -99.200 -91.000 TYR 180 0.840 62.252 -10.521 16.201 -99.200 -91.000 PHE 195 1.000 51.064 3.337 17.909 -99.200 -91.000 PHE 200 1.000 52.091 -6.330 17.707 -99.200 -91.000 PHE 204 1.000 49.467 -11.217 19.128 -99.200 -91.000 TYR 207 0.840 48.406 -14.276 10.225 -99.200 -91.000 TYR 218 0.840 42.509 2.377 28.423 -99.200 -91.000 PHE 227 1.000 43.951 7.843 18.233 -99.200 -91.000 HIS 229 0.900 32.394 11.698 21.209 -99.200 -91.000 PHE 267 1.000 42.403 -9.341 34.129 -99.200 -91.000 PHE 275 1.000 44.120 -13.781 29.351 -99.200 -91.000 TYR 310 0.840 64.330 27.481 16.073 -99.200 -91.000 TYR 319 0.840 72.956 20.670 18.218 -99.200 -91.000 PHE 346 1.000 76.355 20.228 11.278 -99.200 -91.000 HIS 355 0.900 57.023 19.186 17.046 -99.200 -91.000 PHE 363 1.000 48.541 1.745 8.968 -99.200 -91.000 TYR 382 0.840 39.902 27.219 17.970 -99.200 -91.000 TYR 388 0.840 30.416 20.951 9.317 -99.200 -91.000 PHE 392 1.000 29.790 6.490 4.221 -99.200 -91.000 HIS 397 0.900 32.980 -3.629 3.894 -99.200 -91.000 TYR 404 0.840 31.373 -6.578 11.182 -99.200 -91.000 PHE 407 1.000 34.860 6.052 5.594 -99.200 -91.000 HIS 415 0.900 29.003 27.962 12.850 -99.200 -91.000 HIS 424 0.900 39.307 13.933 14.510 -99.200 -91.000 PHE 450 1.000 38.069 19.567 3.920 -99.200 -91.000 TYR 451 0.840 30.312 23.850 1.850 -99.200 -91.000 HIS 457 0.900 29.291 8.335 -7.278 -99.200 -91.000 TYR 472 0.840 27.699 17.168 18.015 -99.200 -91.000 TYR 473 0.840 25.901 24.540 14.964 -99.200 -91.000 TYR 474 0.840 30.998 20.179 21.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aogB1 ILE 5 HA -0.12 -0.07 0.20 -0.75 4.18 3.42 1aogB1 ILE 5 HB -0.27 -0.04 0.03 -0.04 1.89 1.57 1aogB1 ILE 5 HG12 -0.00 0.06 0.19 -0.04 1.49 1.70 1aogB1 ILE 5 HG13 -0.03 0.07 -0.08 -0.04 1.21 1.12 1aogB1 ILE 5 HG23 -0.07 -0.02 0.06 -0.04 0.93 0.86 1aogB1 ILE 5 HD13 -0.01 -0.09 0.10 -0.04 0.88 0.85 1aogB1 PHE 6 H 0.10 0.57 0.33 -0.55 8.34 8.79 1aogB1 PHE 6 HA 0.05 0.14 0.77 -0.75 4.62 4.83 1aogB1 PHE 6 HB2 0.04 0.03 -0.10 -0.04 3.15 3.08 1aogB1 PHE 6 HB3 0.08 -0.03 -0.06 -0.04 3.06 3.01 1aogB1 PHE 6 HD2 0.05 0.00 -0.20 -0.04 7.28 7.10 1aogB1 PHE 6 HE2 0.15 -0.01 -0.17 -0.04 7.38 7.30 1aogB1 PHE 6 HZ 0.29 -0.04 -0.11 -0.04 7.32 7.42 1aogB1 ASP 7 H 0.29 0.75 0.37 -0.55 8.40 9.26 1aogB1 ASP 7 HA 0.18 0.08 0.93 -0.75 4.63 5.06 1aogB1 ASP 7 HB2 0.06 0.15 0.08 -0.04 2.71 2.96 1aogB1 ASP 7 HB3 0.11 0.01 0.00 -0.04 2.70 2.78 1aogB1 LEU 8 H 0.22 0.37 0.28 -0.55 8.37 8.69 1aogB1 LEU 8 HA 0.31 0.29 0.72 -0.75 4.35 4.92 1aogB1 LEU 8 HB2 0.47 0.09 -0.27 -0.04 1.64 1.89 1aogB1 LEU 8 HB3 0.19 -0.04 -0.08 -0.04 1.64 1.68 1aogB1 LEU 8 HG 0.19 -0.06 -0.42 -0.04 1.64 1.32 1aogB1 LEU 8 HD13 0.31 0.01 -0.25 -0.04 0.93 0.96 1aogB1 LEU 8 HD23 0.30 -0.02 -0.23 -0.04 0.89 0.91 1aogB1 VAL 9 H 0.14 0.59 0.27 -0.55 8.24 8.69 1aogB1 VAL 9 HA -0.05 0.27 0.88 -0.75 4.13 4.48 1aogB1 VAL 9 HB 0.03 0.02 0.08 -0.04 2.12 2.21 1aogB1 VAL 9 HG13 -0.04 -0.03 -0.25 -0.04 0.97 0.61 1aogB1 VAL 9 HG23 -0.05 -0.01 -0.19 -0.04 0.95 0.66 1aogB1 VAL 10 H 0.03 0.72 0.32 -0.55 8.24 8.76 1aogB1 VAL 10 HA 0.08 0.23 0.95 -0.75 4.13 4.63 1aogB1 VAL 10 HB 0.09 -0.06 0.11 -0.04 2.12 2.21 1aogB1 VAL 10 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.84 1aogB1 VAL 10 HG23 0.12 0.03 -0.20 -0.04 0.95 0.86 1aogB1 ILE 11 H 0.04 0.70 0.27 -0.55 8.25 8.71 1aogB1 ILE 11 HA -0.01 0.08 0.87 -0.75 4.18 4.37 1aogB1 ILE 11 HB 0.02 -0.11 0.26 -0.04 1.89 2.02 1aogB1 ILE 11 HG12 -0.01 0.01 -0.13 -0.04 1.49 1.31 1aogB1 ILE 11 HG13 0.01 0.06 -0.18 -0.04 1.21 1.05 1aogB1 ILE 11 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.82 1aogB1 ILE 11 HD13 0.01 0.02 -0.21 -0.04 0.88 0.65 1aogB1 GLY 12 H -0.00 0.46 0.07 -0.55 8.43 8.41 1aogB1 GLY 12 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.84 1aogB1 GLY 12 HA3 0.02 0.20 0.71 -0.51 4.01 4.44 1aogB1 ALA 13 H 0.04 0.20 0.05 -0.55 8.40 8.14 1aogB1 ALA 13 HA 0.08 0.21 0.77 -0.75 4.34 4.64 1aogB1 ALA 13 HB3 0.12 0.04 0.02 -0.04 1.41 1.54 1aogB1 GLY 14 H 0.02 0.19 -0.37 -0.55 8.43 7.73 1aogB1 GLY 14 HA2 -0.05 0.32 0.36 -0.51 4.01 4.13 1aogB1 GLY 14 HA3 0.02 -0.10 0.30 -0.51 4.01 3.72 1aogB1 SER 15 H 0.02 0.01 0.20 -0.55 8.46 8.14 1aogB1 SER 15 HA 0.01 0.19 0.26 -0.75 4.49 4.19 1aogB1 SER 15 HB2 0.04 -0.10 0.17 -0.04 3.95 4.02 1aogB1 SER 15 HB3 0.03 0.12 0.11 -0.04 3.93 4.16 1aogB1 GLY 16 H 0.04 -0.04 -0.13 -0.55 8.43 7.76 1aogB1 GLY 16 HA2 0.05 0.21 0.31 -0.51 4.01 4.07 1aogB1 GLY 16 HA3 0.06 0.01 0.19 -0.51 4.01 3.76 1aogB1 GLY 17 H 0.05 -0.11 -0.19 -0.55 8.43 7.64 1aogB1 GLY 17 HA2 0.08 0.08 0.26 -0.51 4.01 3.92 1aogB1 GLY 17 HA3 0.07 0.31 0.34 -0.51 4.01 4.22 1aogB1 LEU 18 H 0.02 0.47 -0.10 -0.55 8.37 8.22 1aogB1 LEU 18 HA 0.11 0.08 0.35 -0.75 4.35 4.14 1aogB1 LEU 18 HB2 -0.07 0.04 -0.10 -0.04 1.64 1.47 1aogB1 LEU 18 HB3 -0.05 0.05 -0.10 -0.04 1.64 1.50 1aogB1 LEU 18 HG -0.07 -0.21 -0.29 -0.04 1.64 1.02 1aogB1 LEU 18 HD13 -0.75 -0.02 -0.11 -0.04 0.93 0.01 1aogB1 LEU 18 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 1aogB1 GLU 19 H 0.06 0.23 -0.38 -0.55 8.60 7.96 1aogB1 GLU 19 HA 0.11 0.04 0.40 -0.75 4.29 4.09 1aogB1 GLU 19 HB2 0.05 0.03 0.17 -0.04 2.09 2.30 1aogB1 GLU 19 HB3 0.07 0.06 0.23 -0.04 1.99 2.31 1aogB1 GLU 19 HG2 0.06 0.05 0.13 -0.04 2.34 2.54 1aogB1 GLU 19 HG3 0.10 0.02 -0.27 -0.04 2.34 2.14 1aogB1 ALA 20 H 0.10 0.55 -0.06 -0.55 8.40 8.45 1aogB1 ALA 20 HA 0.13 0.04 0.25 -0.75 4.34 4.01 1aogB1 ALA 20 HB3 0.11 -0.00 0.05 -0.04 1.41 1.52 1aogB1 ALA 21 H 0.15 0.56 -0.21 -0.55 8.40 8.35 1aogB1 ALA 21 HA 0.15 0.03 0.29 -0.75 4.34 4.05 1aogB1 ALA 21 HB3 0.18 0.01 -0.00 -0.04 1.41 1.56 1aogB1 TRP 22 H 0.30 0.57 -0.13 -0.55 7.97 8.16 1aogB1 TRP 22 HA -0.03 0.05 0.31 -0.75 4.62 4.20 1aogB1 TRP 22 HB2 -0.04 -0.01 0.09 -0.04 3.23 3.23 1aogB1 TRP 22 HB3 0.00 0.06 0.19 -0.04 3.23 3.44 1aogB1 TRP 22 HD1 -0.01 -0.01 -0.14 -0.04 7.22 7.02 1aogB1 TRP 22 HE1 -0.03 -0.01 -0.07 -0.04 10.20 10.04 1aogB1 TRP 22 HE3 -0.12 0.01 -0.04 -0.04 7.59 7.40 1aogB1 TRP 22 HZ2 -0.04 -0.01 -0.04 -0.04 7.44 7.31 1aogB1 TRP 22 HZ3 -0.10 0.09 -0.02 -0.04 7.13 7.06 1aogB1 TRP 22 HH2 -0.05 0.01 -0.03 -0.04 7.19 7.08 1aogB1 ASN 23 H 0.27 0.64 -0.04 -0.55 8.53 8.85 1aogB1 ASN 23 HA 0.01 -0.06 0.32 -0.75 4.76 4.27 1aogB1 ASN 23 HB2 0.19 0.18 0.10 -0.04 2.88 3.31 1aogB1 ASN 23 HB3 0.15 0.07 -0.00 -0.04 2.79 2.97 1aogB1 ASN 23 HD21 0.09 -0.02 -0.02 -0.04 7.03 7.04 1aogB1 ASN 23 HD22 0.16 0.06 -0.11 -0.04 7.74 7.80 1aogB1 ALA 24 H 0.09 0.44 -0.48 -0.55 8.40 7.91 1aogB1 ALA 24 HA 0.25 0.03 0.51 -0.75 4.34 4.37 1aogB1 ALA 24 HB3 0.09 0.00 0.02 -0.04 1.41 1.49 1aogB1 ALA 25 H -0.06 0.49 0.09 -0.55 8.40 8.38 1aogB1 ALA 25 HA -0.10 0.27 0.35 -0.75 4.34 4.11 1aogB1 ALA 25 HB3 -0.11 -0.00 0.03 -0.04 1.41 1.28 1aogB1 THR 26 H -0.44 0.58 -0.14 -0.55 8.28 7.73 1aogB1 THR 26 HA -0.37 0.10 0.63 -0.75 4.39 3.99 1aogB1 THR 26 HB -0.82 0.04 0.09 -0.04 4.32 3.59 1aogB1 THR 26 HG23 -0.38 -0.03 -0.06 -0.04 1.22 0.71 1aogB1 LEU 27 H -0.30 0.30 0.01 -0.55 8.37 7.84 1aogB1 LEU 27 HA -0.28 -0.01 0.17 -0.75 4.35 3.48 1aogB1 LEU 27 HB2 -0.79 0.18 0.13 -0.04 1.64 1.12 1aogB1 LEU 27 HB3 -0.68 -0.07 0.04 -0.04 1.64 0.90 1aogB1 LEU 27 HG -0.18 0.02 0.15 -0.04 1.64 1.59 1aogB1 LEU 27 HD13 -0.18 -0.02 0.00 -0.04 0.93 0.69 1aogB1 LEU 27 HD23 -0.13 -0.04 -0.02 -0.04 0.89 0.66 1aogB1 TYR 28 H -0.15 0.43 -0.06 -0.55 8.29 7.97 1aogB1 TYR 28 HA -0.05 0.18 0.97 -0.75 4.56 4.91 1aogB1 TYR 28 HB2 -0.12 0.02 0.12 -0.04 3.06 3.04 1aogB1 TYR 28 HB3 -0.06 0.01 0.19 -0.04 2.98 3.08 1aogB1 TYR 28 HD2 0.05 -0.00 -0.01 -0.04 7.15 7.15 1aogB1 TYR 28 HE2 0.05 -0.11 -0.15 -0.04 6.85 6.60 1aogB1 LYS 29 H -0.11 0.21 -0.51 -0.55 8.42 7.45 1aogB1 LYS 29 HA -0.10 0.43 0.34 -0.75 4.32 4.24 1aogB1 LYS 29 HB2 -0.03 0.01 -0.19 -0.04 1.87 1.61 1aogB1 LYS 29 HB3 -0.05 -0.10 0.19 -0.04 1.79 1.78 1aogB1 LYS 29 HG2 -0.11 0.30 0.06 -0.04 1.46 1.66 1aogB1 LYS 29 HG3 -0.06 -0.06 -0.09 -0.04 1.46 1.21 1aogB1 LYS 29 HD2 -0.06 -0.09 0.03 -0.04 1.69 1.53 1aogB1 LYS 29 HD3 -0.05 -0.08 0.04 -0.04 1.68 1.55 1aogB1 LYS 29 HE2 -0.09 0.16 0.10 -0.04 2.99 3.13 1aogB1 LYS 29 HE3 -0.11 0.01 0.10 -0.04 2.99 2.95 1aogB1 LYS 30 H -0.12 0.16 -0.58 -0.55 8.42 7.32 1aogB1 LYS 30 HA -0.09 0.07 0.77 -0.75 4.32 4.31 1aogB1 LYS 30 HB2 -0.56 -0.03 -0.08 -0.04 1.87 1.15 1aogB1 LYS 30 HB3 -0.38 -0.08 -0.07 -0.04 1.79 1.21 1aogB1 LYS 30 HG2 -0.13 -0.05 0.04 -0.04 1.46 1.28 1aogB1 LYS 30 HG3 -0.15 0.32 -0.05 -0.04 1.46 1.54 1aogB1 LYS 30 HD2 -0.70 -0.01 0.01 -0.04 1.69 0.95 1aogB1 LYS 30 HD3 -0.30 -0.06 -0.01 -0.04 1.68 1.27 1aogB1 LYS 30 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.90 1aogB1 LYS 30 HE3 -0.02 0.10 0.05 -0.04 2.99 3.08 1aogB1 ARG 31 H 0.00 0.10 0.17 -0.55 8.46 8.18 1aogB1 ARG 31 HA 0.09 0.34 0.67 -0.75 4.34 4.68 1aogB1 ARG 31 HB2 0.05 0.04 0.13 -0.04 1.90 2.08 1aogB1 ARG 31 HB3 0.09 -0.08 0.23 -0.04 1.80 2.00 1aogB1 ARG 31 HG2 0.47 -0.06 -0.17 -0.04 1.67 1.87 1aogB1 ARG 31 HG3 0.19 -0.02 0.04 -0.04 1.67 1.84 1aogB1 ARG 31 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.18 1aogB1 ARG 31 HD3 -0.06 0.04 0.06 -0.04 3.22 3.22 1aogB1 VAL 32 H 0.16 0.77 0.48 -0.55 8.24 9.09 1aogB1 VAL 32 HA 0.10 0.22 1.11 -0.75 4.13 4.81 1aogB1 VAL 32 HB 0.11 -0.07 -0.07 -0.04 2.12 2.05 1aogB1 VAL 32 HG13 0.06 0.05 -0.03 -0.04 0.97 1.00 1aogB1 VAL 32 HG23 0.10 -0.03 -0.29 -0.04 0.95 0.70 1aogB1 ALA 33 H -0.26 0.58 0.46 -0.55 8.40 8.63 1aogB1 ALA 33 HA -0.18 0.26 1.03 -0.75 4.34 4.70 1aogB1 ALA 33 HB3 -0.77 -0.01 0.04 -0.04 1.41 0.63 1aogB1 VAL 34 H -0.02 0.70 0.40 -0.55 8.24 8.77 1aogB1 VAL 34 HA 0.04 0.25 0.99 -0.75 4.13 4.66 1aogB1 VAL 34 HB 0.14 -0.07 -0.11 -0.04 2.12 2.05 1aogB1 VAL 34 HG13 0.20 0.00 -0.25 -0.04 0.97 0.89 1aogB1 VAL 34 HG23 0.29 -0.00 -0.15 -0.04 0.95 1.05 1aogB1 ILE 35 H -0.01 0.37 0.28 -0.55 8.25 8.34 1aogB1 ILE 35 HA -0.32 0.42 0.96 -0.75 4.18 4.49 1aogB1 ILE 35 HB -0.08 -0.18 0.10 -0.04 1.89 1.69 1aogB1 ILE 35 HG12 -0.06 0.08 -0.27 -0.04 1.49 1.20 1aogB1 ILE 35 HG13 -0.04 -0.05 -0.34 -0.04 1.21 0.75 1aogB1 ILE 35 HG23 -0.15 0.06 -0.30 -0.04 0.93 0.49 1aogB1 ILE 35 HD13 -0.07 -0.00 -0.21 -0.04 0.88 0.56 1aogB1 ASP 36 H -0.41 0.62 0.32 -0.55 8.40 8.39 1aogB1 ASP 36 HA -0.16 0.01 0.44 -0.75 4.63 4.16 1aogB1 ASP 36 HB2 0.27 -0.02 -0.20 -0.04 2.71 2.72 1aogB1 ASP 36 HB3 0.27 0.13 -0.11 -0.04 2.70 2.95 1aogB1 VAL 37 H -0.34 0.07 0.13 -0.55 8.24 7.55 1aogB1 VAL 37 HA -0.47 0.10 0.34 -0.75 4.13 3.34 1aogB1 VAL 37 HB -0.94 0.01 0.02 -0.04 2.12 1.18 1aogB1 VAL 37 HG13 -1.96 -0.00 -0.03 -0.04 0.97 -1.06 1aogB1 VAL 37 HG23 -0.25 -0.01 -0.06 -0.04 0.95 0.59 1aogB1 GLN 38 H 0.03 0.09 -0.08 -0.55 8.47 7.96 1aogB1 GLN 38 HA 0.09 0.22 0.88 -0.75 4.36 4.80 1aogB1 GLN 38 HB2 0.09 0.01 -0.03 -0.04 2.15 2.18 1aogB1 GLN 38 HB3 0.05 0.12 0.02 -0.04 2.02 2.17 1aogB1 GLN 38 HG2 0.14 0.09 -0.02 -0.04 2.40 2.56 1aogB1 GLN 38 HG3 0.32 -0.12 -0.34 -0.04 2.39 2.21 1aogB1 GLN 38 HE21 -0.13 0.19 -0.37 -0.04 6.97 6.63 1aogB1 GLN 38 HE22 -0.01 0.45 -0.07 -0.04 7.69 8.01 1aogB1 MET 39 H 0.06 0.18 0.15 -0.55 8.47 8.32 1aogB1 MET 39 HA -0.04 0.08 0.66 -0.75 4.52 4.46 1aogB1 MET 39 HB2 0.02 0.00 0.08 -0.04 2.15 2.22 1aogB1 MET 39 HB3 -0.01 0.03 -0.02 -0.04 2.03 1.99 1aogB1 MET 39 HG2 0.10 -0.01 0.01 -0.04 2.63 2.69 1aogB1 MET 39 HG3 0.05 0.05 0.00 -0.04 2.56 2.62 1aogB1 MET 39 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.01 1aogB1 VAL 40 H 0.02 0.11 0.12 -0.55 8.24 7.93 1aogB1 VAL 40 HA 0.08 0.12 0.78 -0.75 4.13 4.35 1aogB1 VAL 40 HB -0.02 -0.02 0.08 -0.04 2.12 2.11 1aogB1 VAL 40 HG13 -0.06 0.07 0.01 -0.04 0.97 0.96 1aogB1 VAL 40 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.80 1aogB1 HIS 41 H 0.29 0.09 0.06 -0.55 8.41 8.31 1aogB1 HIS 41 HA 0.08 0.09 0.37 -0.75 4.63 4.42 1aogB1 HIS 41 HB2 0.18 0.07 0.04 -0.04 3.26 3.51 1aogB1 HIS 41 HB3 0.08 -0.07 0.04 -0.04 3.20 3.21 1aogB1 HIS 41 HD2 0.04 -0.09 0.03 -0.04 6.97 6.91 1aogB1 HIS 41 HE1 0.16 -0.00 0.03 -0.04 7.75 7.89 1aogB1 GLY 42 H 0.17 0.31 0.15 -0.55 8.43 8.51 1aogB1 GLY 42 HA2 -0.66 0.03 0.30 -0.51 4.01 3.17 1aogB1 GLY 42 HA3 -0.39 0.29 0.91 -0.51 4.01 4.31 1aogB1 PRO 43 HA -1.15 -0.01 0.35 -0.51 4.44 3.12 1aogB1 PRO 43 HB2 -0.32 0.06 -0.00 -0.04 2.28 1.98 1aogB1 PRO 43 HB3 -0.43 0.04 0.08 -0.04 2.02 1.68 1aogB1 PRO 43 HG2 -0.23 0.10 0.07 -0.04 2.03 1.92 1aogB1 PRO 43 HG3 -0.30 0.02 0.04 -0.04 2.03 1.75 1aogB1 PRO 43 HD2 -0.48 0.17 0.19 -0.04 3.68 3.52 1aogB1 PRO 43 HD3 -1.30 0.13 0.19 -0.04 3.65 2.62 1aogB1 PRO 44 HA -0.44 0.05 0.39 -0.51 4.44 3.93 1aogB1 PRO 44 HB2 -0.57 0.01 0.02 -0.04 2.28 1.71 1aogB1 PRO 44 HB3 -0.34 0.06 0.08 -0.04 2.02 1.77 1aogB1 PRO 44 HG2 -1.57 -0.02 0.12 -0.04 2.03 0.51 1aogB1 PRO 44 HG3 -0.60 0.06 0.10 -0.04 2.03 1.55 1aogB1 PRO 44 HD2 -0.39 0.11 0.09 -0.04 3.68 3.45 1aogB1 PRO 44 HD3 -0.32 0.15 0.36 -0.04 3.65 3.79 1aogB1 PHE 45 H -0.41 0.28 0.09 -0.55 8.34 7.75 1aogB1 PHE 45 HA 0.23 0.15 0.65 -0.75 4.62 4.90 1aogB1 PHE 45 HB2 0.04 0.14 -0.01 -0.04 3.15 3.27 1aogB1 PHE 45 HB3 0.11 -0.08 0.13 -0.04 3.06 3.19 1aogB1 PHE 45 HD2 0.12 0.06 -0.13 -0.04 7.28 7.29 1aogB1 PHE 45 HE2 0.18 0.05 -0.01 -0.04 7.38 7.56 1aogB1 PHE 45 HZ 0.21 0.02 0.02 -0.04 7.32 7.53 1aogB1 PHE 46 H -0.31 0.42 -0.13 -0.55 8.34 7.76 1aogB1 PHE 46 HA 0.11 -0.02 0.10 -0.75 4.62 4.06 1aogB1 PHE 46 HB2 0.39 0.10 -0.03 -0.04 3.15 3.58 1aogB1 PHE 46 HB3 0.26 -0.05 -0.11 -0.04 3.06 3.12 1aogB1 PHE 46 HD2 0.36 0.04 -0.23 -0.04 7.28 7.41 1aogB1 PHE 46 HE2 0.13 0.06 -0.08 -0.04 7.38 7.45 1aogB1 PHE 46 HZ 0.08 0.03 -0.06 -0.04 7.32 7.33 1aogB1 SER 47 H 0.54 0.45 0.29 -0.55 8.46 9.20 1aogB1 SER 47 HA 0.22 0.02 0.54 -0.75 4.49 4.52 1aogB1 SER 47 HB2 0.39 0.02 0.13 -0.04 3.95 4.45 1aogB1 SER 47 HB3 0.23 0.04 -0.02 -0.04 3.93 4.14 1aogB1 ALA 48 H 0.11 0.11 -0.01 -0.55 8.40 8.06 1aogB1 ALA 48 HA 0.07 0.06 0.54 -0.75 4.34 4.25 1aogB1 ALA 48 HB3 0.09 0.06 -0.63 -0.04 1.41 0.88 1aogB1 LEU 49 H 0.00 0.39 -0.00 -0.55 8.37 8.21 1aogB1 LEU 49 HA -0.08 -0.03 0.55 -0.75 4.35 4.03 1aogB1 LEU 49 HB2 -0.24 0.07 0.25 -0.04 1.64 1.67 1aogB1 LEU 49 HB3 -0.08 0.16 0.24 -0.04 1.64 1.92 1aogB1 LEU 49 HG -0.07 -0.00 -0.05 -0.04 1.64 1.48 1aogB1 LEU 49 HD13 -0.34 -0.01 0.00 -0.04 0.93 0.54 1aogB1 LEU 49 HD23 -0.50 0.03 -0.04 -0.04 0.89 0.33 1aogB1 GLY 50 H -0.21 0.57 0.33 -0.55 8.43 8.58 1aogB1 GLY 50 HA2 -0.65 0.01 0.37 -0.51 4.01 3.22 1aogB1 GLY 50 HA3 -0.07 0.22 0.85 -0.51 4.01 4.51 1aogB1 GLY 51 H -0.01 0.66 -0.08 -0.55 8.43 8.45 1aogB1 GLY 51 HA2 0.04 0.13 0.35 -0.51 4.01 4.02 1aogB1 GLY 51 HA3 0.01 -0.16 0.82 -0.51 4.01 4.18 1aogB1 THR 52 H 0.09 0.13 0.20 -0.55 8.28 8.14 1aogB1 THR 52 HA 0.11 0.14 0.38 -0.75 4.39 4.27 1aogB1 THR 52 HB 0.10 -0.11 0.12 -0.04 4.32 4.39 1aogB1 THR 52 HG23 0.11 0.03 -0.11 -0.04 1.22 1.21 1aogB1 CYS 53 H 0.05 0.03 -0.07 -0.55 8.50 7.96 1aogB1 CYS 53 HA 0.03 -0.14 0.38 -0.75 4.58 4.10 1aogB1 CYS 53 HB2 0.05 -0.08 0.17 -0.04 2.97 3.07 1aogB1 CYS 53 HB3 0.03 0.10 0.13 -0.04 2.97 3.18 1aogB1 VAL 54 H 0.02 0.14 -0.32 -0.55 8.24 7.52 1aogB1 VAL 54 HA -0.02 0.04 0.39 -0.75 4.13 3.78 1aogB1 VAL 54 HB 0.04 -0.01 -0.12 -0.04 2.12 1.99 1aogB1 VAL 54 HG13 0.07 0.04 -0.12 -0.04 0.97 0.93 1aogB1 VAL 54 HG23 0.12 -0.02 0.01 -0.04 0.95 1.02 1aogB1 ASN 55 H 0.01 0.31 -0.24 -0.55 8.53 8.07 1aogB1 ASN 55 HA -0.05 0.18 0.43 -0.75 4.76 4.56 1aogB1 ASN 55 HB2 0.10 -0.08 0.08 -0.04 2.88 2.93 1aogB1 ASN 55 HB3 0.17 0.17 -0.00 -0.04 2.79 3.09 1aogB1 ASN 55 HD21 0.06 0.39 -0.47 -0.04 7.03 6.97 1aogB1 ASN 55 HD22 0.06 0.09 -0.10 -0.04 7.74 7.74 1aogB1 VAL 56 H -0.03 0.37 0.06 -0.55 8.24 8.08 1aogB1 VAL 56 HA -0.85 0.24 0.69 -0.75 4.13 3.45 1aogB1 VAL 56 HB 0.16 -0.09 0.14 -0.04 2.12 2.29 1aogB1 VAL 56 HG13 0.28 0.04 -0.17 -0.04 0.97 1.07 1aogB1 VAL 56 HG23 0.15 -0.04 -0.08 -0.04 0.95 0.94 1aogB1 GLY 57 H -0.20 0.24 -0.22 -0.55 8.43 7.70 1aogB1 GLY 57 HA2 0.14 0.16 0.78 -0.51 4.01 4.58 1aogB1 GLY 57 HA3 0.06 -0.21 0.17 -0.51 4.01 3.52 1aogB1 CYS 58 H 0.06 -0.02 0.15 -0.55 8.50 8.14 1aogB1 CYS 58 HA 0.02 0.03 0.36 -0.75 4.58 4.24 1aogB1 CYS 58 HB2 -0.03 0.11 0.01 -0.04 2.97 3.03 1aogB1 CYS 58 HB3 -0.00 0.03 0.09 -0.04 2.97 3.06 1aogB1 VAL 59 H -0.06 0.38 -0.08 -0.55 8.24 7.93 1aogB1 VAL 59 HA -0.10 0.01 0.34 -0.75 4.13 3.62 1aogB1 VAL 59 HB -0.10 0.26 0.21 -0.04 2.12 2.45 1aogB1 VAL 59 HG13 -0.09 0.01 -0.06 -0.04 0.97 0.78 1aogB1 VAL 59 HG23 -0.04 -0.04 -0.05 -0.04 0.95 0.78 1aogB1 PRO 60 HA -0.15 0.03 0.47 -0.51 4.44 4.29 1aogB1 PRO 60 HB2 -0.37 0.05 -0.03 -0.04 2.28 1.89 1aogB1 PRO 60 HB3 -0.30 0.10 0.08 -0.04 2.02 1.86 1aogB1 PRO 60 HG2 -0.66 0.01 -0.13 -0.04 2.03 1.21 1aogB1 PRO 60 HG3 -0.59 0.27 -0.28 -0.04 2.03 1.39 1aogB1 PRO 60 HD2 -0.18 -0.03 -0.10 -0.04 3.68 3.33 1aogB1 PRO 60 HD3 -0.21 0.38 0.11 -0.04 3.65 3.89 1aogB1 LYS 61 H -0.05 0.49 -0.32 -0.55 8.42 7.99 1aogB1 LYS 61 HA -0.00 0.02 0.32 -0.75 4.32 3.91 1aogB1 LYS 61 HB2 0.18 0.03 -0.05 -0.04 1.87 1.99 1aogB1 LYS 61 HB3 -0.01 0.07 0.05 -0.04 1.79 1.87 1aogB1 LYS 61 HG2 -0.17 0.01 -0.09 -0.04 1.46 1.17 1aogB1 LYS 61 HG3 0.07 -0.11 -0.13 -0.04 1.46 1.25 1aogB1 LYS 61 HD2 -0.19 0.09 -0.49 -0.04 1.69 1.06 1aogB1 LYS 61 HD3 0.03 -0.05 -0.12 -0.04 1.68 1.51 1aogB1 LYS 61 HE2 -0.02 0.05 0.00 -0.04 2.99 2.99 1aogB1 LYS 61 HE3 -0.15 -0.02 -0.04 -0.04 2.99 2.74 1aogB1 LYS 62 H -0.16 0.70 -0.02 -0.55 8.42 8.40 1aogB1 LYS 62 HA -0.33 -0.05 0.44 -0.75 4.32 3.63 1aogB1 LYS 62 HB2 -0.34 0.01 0.16 -0.04 1.87 1.66 1aogB1 LYS 62 HB3 -0.19 0.14 0.20 -0.04 1.79 1.90 1aogB1 LYS 62 HG2 -0.26 -0.03 -0.01 -0.04 1.46 1.13 1aogB1 LYS 62 HG3 -0.20 0.02 -0.08 -0.04 1.46 1.15 1aogB1 LYS 62 HD2 -0.57 -0.02 0.07 -0.04 1.69 1.13 1aogB1 LYS 62 HD3 -1.15 -0.05 0.00 -0.04 1.68 0.44 1aogB1 LYS 62 HE2 -0.14 0.03 -0.03 -0.04 2.99 2.81 1aogB1 LYS 62 HE3 -0.12 -0.03 -0.02 -0.04 2.99 2.78 1aogB1 LEU 63 H -0.12 0.47 -0.09 -0.55 8.37 8.08 1aogB1 LEU 63 HA -0.08 -0.02 0.30 -0.75 4.35 3.80 1aogB1 LEU 63 HB2 -0.11 0.14 0.14 -0.04 1.64 1.76 1aogB1 LEU 63 HB3 -0.08 -0.03 0.02 -0.04 1.64 1.51 1aogB1 LEU 63 HG -0.11 0.11 0.03 -0.04 1.64 1.63 1aogB1 LEU 63 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.77 1aogB1 LEU 63 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 1aogB1 MET 64 H -0.11 0.51 -0.24 -0.55 8.47 8.09 1aogB1 MET 64 HA -0.13 0.02 0.38 -0.75 4.52 4.04 1aogB1 MET 64 HB2 -0.16 0.09 0.14 -0.04 2.15 2.18 1aogB1 MET 64 HB3 -0.21 -0.04 -0.01 -0.04 2.03 1.72 1aogB1 MET 64 HG2 -0.35 -0.03 -0.05 -0.04 2.63 2.16 1aogB1 MET 64 HG3 -0.16 0.00 0.00 -0.04 2.56 2.36 1aogB1 MET 64 HE3 -0.25 0.00 -0.10 -0.04 2.10 1.71 1aogB1 VAL 65 H -0.12 0.61 -0.01 -0.55 8.24 8.16 1aogB1 VAL 65 HA -0.04 0.05 0.43 -0.75 4.13 3.80 1aogB1 VAL 65 HB -0.11 0.03 0.16 -0.04 2.12 2.15 1aogB1 VAL 65 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.84 1aogB1 VAL 65 HG23 -0.10 0.02 0.02 -0.04 0.95 0.86 1aogB1 THR 66 H -0.07 0.61 -0.14 -0.55 8.28 8.13 1aogB1 THR 66 HA -0.09 -0.05 0.37 -0.75 4.39 3.86 1aogB1 THR 66 HB -0.00 0.20 0.16 -0.04 4.32 4.64 1aogB1 THR 66 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 1aogB1 GLY 67 H 0.07 0.49 -0.16 -0.55 8.43 8.28 1aogB1 GLY 67 HA2 0.44 -0.02 0.38 -0.51 4.01 4.29 1aogB1 GLY 67 HA3 0.27 0.06 0.32 -0.51 4.01 4.14 1aogB1 ALA 68 H 0.14 0.46 -0.24 -0.55 8.40 8.22 1aogB1 ALA 68 HA 0.10 0.04 0.36 -0.75 4.34 4.08 1aogB1 ALA 68 HB3 0.10 0.04 0.08 -0.04 1.41 1.58 1aogB1 GLN 69 H -0.07 0.54 -0.12 -0.55 8.47 8.28 1aogB1 GLN 69 HA -0.15 0.02 0.44 -0.75 4.36 3.91 1aogB1 GLN 69 HB2 -0.26 0.15 0.15 -0.04 2.15 2.14 1aogB1 GLN 69 HB3 -0.40 -0.12 0.06 -0.04 2.02 1.52 1aogB1 GLN 69 HG2 -0.11 -0.07 0.03 -0.04 2.40 2.21 1aogB1 GLN 69 HG3 -0.07 0.16 0.00 -0.04 2.39 2.43 1aogB1 GLN 69 HE21 0.02 -0.11 0.00 -0.04 6.97 6.85 1aogB1 GLN 69 HE22 -0.04 -0.03 0.02 -0.04 7.69 7.60 1aogB1 TYR 70 H -0.07 0.48 -0.34 -0.55 8.29 7.81 1aogB1 TYR 70 HA 0.03 -0.09 0.46 -0.75 4.56 4.20 1aogB1 TYR 70 HB2 -0.01 0.31 0.15 -0.04 3.06 3.46 1aogB1 TYR 70 HB3 0.01 -0.06 0.07 -0.04 2.98 2.95 1aogB1 TYR 70 HD2 0.07 0.02 0.09 -0.04 7.15 7.29 1aogB1 TYR 70 HE2 0.01 -0.05 -0.09 -0.04 6.85 6.68 1aogB1 MET 71 H -0.01 0.54 -0.26 -0.55 8.47 8.19 1aogB1 MET 71 HA 0.04 0.03 0.41 -0.75 4.52 4.26 1aogB1 MET 71 HB2 -0.05 0.06 0.15 -0.04 2.15 2.27 1aogB1 MET 71 HB3 -0.02 0.07 0.13 -0.04 2.03 2.17 1aogB1 MET 71 HG2 0.02 -0.06 -0.10 -0.04 2.63 2.45 1aogB1 MET 71 HG3 0.02 -0.04 0.09 -0.04 2.56 2.58 1aogB1 MET 71 HE3 0.02 -0.00 -0.06 -0.04 2.10 2.02 1aogB1 GLU 72 H -0.09 0.34 -0.23 -0.55 8.60 8.07 1aogB1 GLU 72 HA 0.01 0.08 0.45 -0.75 4.29 4.08 1aogB1 GLU 72 HB2 -0.32 0.16 0.22 -0.04 2.09 2.11 1aogB1 GLU 72 HB3 -0.07 -0.09 0.04 -0.04 1.99 1.83 1aogB1 GLU 72 HG2 -0.09 0.07 0.11 -0.04 2.34 2.39 1aogB1 GLU 72 HG3 -0.09 -0.10 0.04 -0.04 2.34 2.15 1aogB1 HIS 73 H -0.22 0.41 0.02 -0.55 8.41 8.07 1aogB1 HIS 73 HA 0.04 -0.01 0.35 -0.75 4.63 4.26 1aogB1 HIS 73 HB2 0.11 0.08 0.15 -0.04 3.26 3.56 1aogB1 HIS 73 HB3 0.03 -0.02 -0.02 -0.04 3.20 3.14 1aogB1 HIS 73 HD2 -0.48 0.01 -0.09 -0.04 6.97 6.37 1aogB1 HIS 73 HE1 -0.06 -0.07 -0.03 -0.04 7.75 7.55 1aogB1 LEU 74 H 0.18 0.66 -0.10 -0.55 8.37 8.56 1aogB1 LEU 74 HA 0.22 -0.02 0.40 -0.75 4.35 4.20 1aogB1 LEU 74 HB2 0.15 0.21 0.16 -0.04 1.64 2.12 1aogB1 LEU 74 HB3 0.28 -0.01 -0.01 -0.04 1.64 1.85 1aogB1 LEU 74 HG 0.10 -0.05 0.01 -0.04 1.64 1.66 1aogB1 LEU 74 HD13 0.11 0.01 -0.01 -0.04 0.93 1.00 1aogB1 LEU 74 HD23 0.06 0.01 -0.06 -0.04 0.89 0.85 1aogB1 ARG 75 H 0.12 0.42 -0.25 -0.55 8.46 8.20 1aogB1 ARG 75 HA 0.09 0.03 0.59 -0.75 4.34 4.29 1aogB1 ARG 75 HB2 0.07 0.09 0.17 -0.04 1.90 2.19 1aogB1 ARG 75 HB3 0.09 0.05 0.23 -0.04 1.80 2.12 1aogB1 ARG 75 HG2 0.08 -0.02 -0.10 -0.04 1.67 1.59 1aogB1 ARG 75 HG3 0.05 -0.04 0.06 -0.04 1.67 1.71 1aogB1 ARG 75 HD2 0.07 -0.02 -0.00 -0.04 3.22 3.22 1aogB1 ARG 75 HD3 0.06 0.06 0.02 -0.04 3.22 3.32 1aogB1 GLU 76 H 0.14 0.62 0.03 -0.55 8.60 8.85 1aogB1 GLU 76 HA 0.17 0.23 0.56 -0.75 4.29 4.50 1aogB1 GLU 76 HB2 0.19 0.07 0.14 -0.04 2.09 2.45 1aogB1 GLU 76 HB3 0.25 -0.13 0.11 -0.04 1.99 2.18 1aogB1 GLU 76 HG2 0.16 -0.07 0.02 -0.04 2.34 2.40 1aogB1 GLU 76 HG3 0.12 0.09 0.12 -0.04 2.34 2.63 1aogB1 SER 77 H 0.20 0.48 -0.27 -0.55 8.46 8.32 1aogB1 SER 77 HA 0.29 -0.05 0.32 -0.75 4.49 4.30 1aogB1 SER 77 HB2 0.16 -0.12 0.05 -0.04 3.95 4.00 1aogB1 SER 77 HB3 0.07 0.06 0.09 -0.04 3.93 4.11 1aogB1 ALA 78 H 0.20 0.36 -0.32 -0.55 8.40 8.09 1aogB1 ALA 78 HA 0.19 0.16 0.38 -0.75 4.34 4.31 1aogB1 ALA 78 HB3 0.06 0.02 0.14 -0.04 1.41 1.60 1aogB1 GLY 79 H 0.18 0.49 -0.18 -0.55 8.43 8.38 1aogB1 GLY 79 HA2 -0.03 -0.00 0.38 -0.51 4.01 3.84 1aogB1 GLY 79 HA3 -0.08 0.19 0.37 -0.51 4.01 3.98 1aogB1 PHE 80 H 0.39 0.46 -0.39 -0.55 8.34 8.25 1aogB1 PHE 80 HA 0.07 0.12 0.77 -0.75 4.62 4.81 1aogB1 PHE 80 HB2 0.32 0.10 0.10 -0.04 3.15 3.63 1aogB1 PHE 80 HB3 0.21 -0.07 0.15 -0.04 3.06 3.31 1aogB1 PHE 80 HD2 0.09 0.10 -0.03 -0.04 7.28 7.40 1aogB1 PHE 80 HE2 0.03 -0.04 -0.04 -0.04 7.38 7.29 1aogB1 PHE 80 HZ -0.01 -0.11 0.03 -0.04 7.32 7.18 1aogB1 GLY 81 H 0.11 0.47 -0.23 -0.55 8.43 8.24 1aogB1 GLY 81 HA2 -0.03 0.00 0.26 -0.51 4.01 3.73 1aogB1 GLY 81 HA3 -0.12 0.08 0.62 -0.51 4.01 4.08 1aogB1 TRP 82 H 0.40 0.39 -0.14 -0.55 7.97 8.07 1aogB1 TRP 82 HA 0.10 0.07 0.73 -0.75 4.62 4.76 1aogB1 TRP 82 HB2 0.16 -0.03 -0.07 -0.04 3.23 3.25 1aogB1 TRP 82 HB3 0.17 -0.01 -0.08 -0.04 3.23 3.27 1aogB1 TRP 82 HD1 0.15 0.11 -0.07 -0.04 7.22 7.37 1aogB1 TRP 82 HE1 0.04 -0.02 -0.04 -0.04 10.20 10.14 1aogB1 TRP 82 HE3 0.08 0.03 -0.01 -0.04 7.59 7.65 1aogB1 TRP 82 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.36 1aogB1 TRP 82 HZ3 0.02 -0.02 -0.01 -0.04 7.13 7.08 1aogB1 TRP 82 HH2 0.01 -0.03 -0.01 -0.04 7.19 7.11 1aogB1 GLU 83 H 0.19 0.21 0.20 -0.55 8.60 8.65 1aogB1 GLU 83 HA 0.09 0.19 0.90 -0.75 4.29 4.72 1aogB1 GLU 83 HB2 0.08 -0.03 0.08 -0.04 2.09 2.17 1aogB1 GLU 83 HB3 0.05 -0.02 0.01 -0.04 1.99 1.99 1aogB1 GLU 83 HG2 0.02 0.03 -0.06 -0.04 2.34 2.29 1aogB1 GLU 83 HG3 0.02 0.09 -0.13 -0.04 2.34 2.28 1aogB1 PHE 84 H -0.09 0.37 0.24 -0.55 8.34 8.31 1aogB1 PHE 84 HA 0.07 0.10 0.34 -0.75 4.62 4.37 1aogB1 PHE 84 HB2 0.06 -0.07 0.09 -0.04 3.15 3.20 1aogB1 PHE 84 HB3 0.11 0.15 -0.01 -0.04 3.06 3.27 1aogB1 PHE 84 HD2 0.09 0.01 -0.44 -0.04 7.28 6.90 1aogB1 PHE 84 HE2 0.05 0.05 -0.09 -0.04 7.38 7.36 1aogB1 PHE 84 HZ 0.04 0.03 -0.05 -0.04 7.32 7.30 1aogB1 ASP 85 H 0.26 0.19 0.09 -0.55 8.40 8.39 1aogB1 ASP 85 HA 0.03 0.10 0.57 -0.75 4.63 4.58 1aogB1 ASP 85 HB2 0.09 0.04 0.14 -0.04 2.71 2.94 1aogB1 ASP 85 HB3 0.13 0.01 0.24 -0.04 2.70 3.04 1aogB1 ARG 86 H -0.16 0.36 0.30 -0.55 8.46 8.41 1aogB1 ARG 86 HA -0.05 0.06 0.21 -0.75 4.34 3.81 1aogB1 ARG 86 HB2 -0.17 -0.01 0.19 -0.04 1.90 1.87 1aogB1 ARG 86 HB3 -0.14 0.06 0.11 -0.04 1.80 1.79 1aogB1 ARG 86 HG2 -1.15 -0.01 -0.01 -0.04 1.67 0.46 1aogB1 ARG 86 HG3 -0.86 0.09 0.08 -0.04 1.67 0.93 1aogB1 ARG 86 HD2 -0.26 -0.01 0.10 -0.04 3.22 3.01 1aogB1 ARG 86 HD3 -0.20 0.01 0.06 -0.04 3.22 3.05 1aogB1 THR 87 H 0.02 0.02 -0.37 -0.55 8.28 7.40 1aogB1 THR 87 HA 0.03 0.15 0.49 -0.75 4.39 4.30 1aogB1 THR 87 HB 0.02 0.03 0.09 -0.04 4.32 4.43 1aogB1 THR 87 HG23 0.01 -0.00 0.03 -0.04 1.22 1.21 1aogB1 THR 88 H 0.11 0.53 -0.18 -0.55 8.28 8.19 1aogB1 THR 88 HA 0.06 0.18 0.86 -0.75 4.39 4.73 1aogB1 THR 88 HB 0.06 -0.03 0.15 -0.04 4.32 4.45 1aogB1 THR 88 HG23 0.06 -0.03 -0.02 -0.04 1.22 1.18 1aogB1 LEU 89 H 0.12 0.33 -0.37 -0.55 8.37 7.90 1aogB1 LEU 89 HA 0.10 -0.04 0.37 -0.75 4.35 4.03 1aogB1 LEU 89 HB2 0.27 -0.06 0.09 -0.04 1.64 1.91 1aogB1 LEU 89 HB3 0.11 0.10 0.14 -0.04 1.64 1.95 1aogB1 LEU 89 HG 0.09 0.02 -0.19 -0.04 1.64 1.51 1aogB1 LEU 89 HD13 0.11 -0.03 -0.02 -0.04 0.93 0.95 1aogB1 LEU 89 HD23 0.20 -0.01 -0.02 -0.04 0.89 1.02 1aogB1 ARG 90 H 0.05 0.20 0.22 -0.55 8.46 8.38 1aogB1 ARG 90 HA 0.05 0.20 0.85 -0.75 4.34 4.69 1aogB1 ARG 90 HB2 0.05 -0.08 0.04 -0.04 1.90 1.86 1aogB1 ARG 90 HB3 0.06 0.01 -0.04 -0.04 1.80 1.79 1aogB1 ARG 90 HG2 0.05 0.03 -0.08 -0.04 1.67 1.62 1aogB1 ARG 90 HG3 0.05 0.19 -0.20 -0.04 1.67 1.66 1aogB1 ARG 90 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.17 1aogB1 ARG 90 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.20 1aogB1 ALA 91 H 0.06 0.27 0.13 -0.55 8.40 8.32 1aogB1 ALA 91 HA 0.04 0.10 0.83 -0.75 4.34 4.55 1aogB1 ALA 91 HB3 -0.10 0.04 0.07 -0.04 1.41 1.38 1aogB1 GLU 92 H 0.21 0.19 0.06 -0.55 8.60 8.51 1aogB1 GLU 92 HA 0.21 0.20 0.91 -0.75 4.29 4.86 1aogB1 GLU 92 HB2 0.10 0.11 -0.09 -0.04 2.09 2.16 1aogB1 GLU 92 HB3 0.10 -0.04 0.20 -0.04 1.99 2.22 1aogB1 GLU 92 HG2 0.07 0.06 0.01 -0.04 2.34 2.44 1aogB1 GLU 92 HG3 0.09 -0.26 -0.02 -0.04 2.34 2.11 1aogB1 TRP 93 H 0.43 0.38 0.09 -0.55 7.97 8.33 1aogB1 TRP 93 HA -0.13 0.03 0.22 -0.75 4.62 3.99 1aogB1 TRP 93 HB2 0.11 0.15 0.11 -0.04 3.23 3.56 1aogB1 TRP 93 HB3 0.06 0.00 0.14 -0.04 3.23 3.39 1aogB1 TRP 93 HD1 0.03 0.11 -0.45 -0.04 7.22 6.87 1aogB1 TRP 93 HE1 0.05 0.53 -0.31 -0.04 10.20 10.43 1aogB1 TRP 93 HE3 -0.32 0.01 -0.04 -0.04 7.59 7.20 1aogB1 TRP 93 HZ2 0.09 0.09 -0.06 -0.04 7.44 7.52 1aogB1 TRP 93 HZ3 -0.10 0.02 -0.15 -0.04 7.13 6.85 1aogB1 TRP 93 HH2 0.03 -0.04 -0.09 -0.04 7.19 7.05 1aogB1 LYS 94 H 0.22 0.11 -0.14 -0.55 8.42 8.06 1aogB1 LYS 94 HA -0.04 0.13 0.45 -0.75 4.32 4.11 1aogB1 LYS 94 HB2 0.18 0.16 0.13 -0.04 1.87 2.30 1aogB1 LYS 94 HB3 0.10 -0.03 0.07 -0.04 1.79 1.88 1aogB1 LYS 94 HG2 0.09 0.04 0.05 -0.04 1.46 1.60 1aogB1 LYS 94 HG3 0.05 -0.05 -0.01 -0.04 1.46 1.40 1aogB1 LYS 94 HD2 0.00 -0.10 0.16 -0.04 1.69 1.71 1aogB1 LYS 94 HD3 0.10 0.14 0.06 -0.04 1.68 1.94 1aogB1 LYS 94 HE2 0.06 0.03 0.02 -0.04 2.99 3.06 1aogB1 LYS 94 HE3 0.03 -0.06 0.05 -0.04 2.99 2.96 1aogB1 ASN 95 H 0.04 0.31 -0.19 -0.55 8.53 8.15 1aogB1 ASN 95 HA -0.01 0.04 0.49 -0.75 4.76 4.52 1aogB1 ASN 95 HB2 0.02 -0.03 0.13 -0.04 2.88 2.97 1aogB1 ASN 95 HB3 0.02 0.09 0.17 -0.04 2.79 3.04 1aogB1 ASN 95 HD21 -0.02 0.00 0.01 -0.04 7.03 6.97 1aogB1 ASN 95 HD22 -0.03 -0.06 0.14 -0.04 7.74 7.75 1aogB1 LEU 96 H -0.10 0.37 -0.09 -0.55 8.37 8.00 1aogB1 LEU 96 HA -0.14 -0.02 0.36 -0.75 4.35 3.79 1aogB1 LEU 96 HB2 -0.19 -0.03 0.05 -0.04 1.64 1.43 1aogB1 LEU 96 HB3 -0.56 0.19 0.14 -0.04 1.64 1.37 1aogB1 LEU 96 HG -0.48 0.00 -0.25 -0.04 1.64 0.87 1aogB1 LEU 96 HD13 -0.12 -0.03 -0.05 -0.04 0.93 0.68 1aogB1 LEU 96 HD23 -0.94 0.00 -0.03 -0.04 0.89 -0.12 1aogB1 ILE 97 H -0.44 0.59 -0.04 -0.55 8.25 7.81 1aogB1 ILE 97 HA -0.32 -0.00 0.36 -0.75 4.18 3.47 1aogB1 ILE 97 HB -0.19 0.00 0.13 -0.04 1.89 1.78 1aogB1 ILE 97 HG12 -1.30 0.11 0.02 -0.04 1.49 0.28 1aogB1 ILE 97 HG13 -0.46 0.18 -0.11 -0.04 1.21 0.77 1aogB1 ILE 97 HG23 -0.05 0.03 -0.07 -0.04 0.93 0.80 1aogB1 ILE 97 HD13 -0.64 0.01 -0.08 -0.04 0.88 0.12 1aogB1 ALA 98 H -0.09 0.64 -0.16 -0.55 8.40 8.24 1aogB1 ALA 98 HA -0.01 -0.01 0.39 -0.75 4.34 3.95 1aogB1 ALA 98 HB3 -0.02 0.02 0.16 -0.04 1.41 1.54 1aogB1 VAL 99 H -0.08 0.64 -0.01 -0.55 8.24 8.24 1aogB1 VAL 99 HA -0.04 -0.00 0.42 -0.75 4.13 3.75 1aogB1 VAL 99 HB -0.05 -0.08 0.07 -0.04 2.12 2.02 1aogB1 VAL 99 HG13 -0.05 0.08 0.06 -0.04 0.97 1.02 1aogB1 VAL 99 HG23 -0.08 0.04 0.02 -0.04 0.95 0.88 1aogB1 LYS 100 H -0.12 0.67 -0.09 -0.55 8.42 8.32 1aogB1 LYS 100 HA -0.12 -0.08 0.44 -0.75 4.32 3.81 1aogB1 LYS 100 HB2 -0.17 0.02 0.12 -0.04 1.87 1.80 1aogB1 LYS 100 HB3 -0.17 0.24 0.24 -0.04 1.79 2.06 1aogB1 LYS 100 HG2 -0.16 -0.14 0.09 -0.04 1.46 1.21 1aogB1 LYS 100 HG3 -0.14 0.01 0.03 -0.04 1.46 1.32 1aogB1 LYS 100 HD2 -0.19 -0.03 -0.35 -0.04 1.69 1.07 1aogB1 LYS 100 HD3 -0.24 -0.07 -0.01 -0.04 1.68 1.32 1aogB1 LYS 100 HE2 -0.12 -0.02 0.07 -0.04 2.99 2.88 1aogB1 LYS 100 HE3 -0.17 0.10 0.10 -0.04 2.99 2.98 1aogB1 ASP 101 H -0.06 0.72 -0.06 -0.55 8.40 8.45 1aogB1 ASP 101 HA -0.07 -0.02 0.35 -0.75 4.63 4.14 1aogB1 ASP 101 HB2 0.04 0.17 0.21 -0.04 2.71 3.09 1aogB1 ASP 101 HB3 0.17 -0.08 0.01 -0.04 2.70 2.75 1aogB1 GLU 102 H -0.02 0.51 -0.15 -0.55 8.60 8.39 1aogB1 GLU 102 HA 0.01 -0.01 0.49 -0.75 4.29 4.03 1aogB1 GLU 102 HB2 -0.01 0.11 0.17 -0.04 2.09 2.32 1aogB1 GLU 102 HB3 -0.03 0.08 0.16 -0.04 1.99 2.16 1aogB1 GLU 102 HG2 -0.01 -0.08 0.06 -0.04 2.34 2.26 1aogB1 GLU 102 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.34 1aogB1 ALA 103 H -0.07 0.68 -0.00 -0.55 8.40 8.46 1aogB1 ALA 103 HA -0.06 -0.03 0.33 -0.75 4.34 3.82 1aogB1 ALA 103 HB3 -0.09 0.02 0.13 -0.04 1.41 1.42 1aogB1 VAL 104 H -0.17 0.65 -0.15 -0.55 8.24 8.02 1aogB1 VAL 104 HA -0.13 -0.02 0.41 -0.75 4.13 3.64 1aogB1 VAL 104 HB -0.67 0.13 0.17 -0.04 2.12 1.71 1aogB1 VAL 104 HG13 -0.25 -0.02 -0.05 -0.04 0.97 0.61 1aogB1 VAL 104 HG23 -0.25 0.06 0.09 -0.04 0.95 0.82 1aogB1 LEU 105 H -0.08 0.66 -0.02 -0.55 8.37 8.38 1aogB1 LEU 105 HA 0.14 -0.09 0.42 -0.75 4.35 4.07 1aogB1 LEU 105 HB2 0.19 0.16 0.23 -0.04 1.64 2.18 1aogB1 LEU 105 HB3 0.04 0.11 0.25 -0.04 1.64 2.01 1aogB1 LEU 105 HG 0.04 -0.05 -0.07 -0.04 1.64 1.52 1aogB1 LEU 105 HD13 0.10 -0.02 0.10 -0.04 0.93 1.06 1aogB1 LEU 105 HD23 0.06 0.01 0.02 -0.04 0.89 0.93 1aogB1 ASN 106 H -0.03 0.62 -0.14 -0.55 8.53 8.43 1aogB1 ASN 106 HA -0.02 -0.02 0.35 -0.75 4.76 4.32 1aogB1 ASN 106 HB2 -0.05 0.17 0.12 -0.04 2.88 3.08 1aogB1 ASN 106 HB3 -0.05 -0.06 0.05 -0.04 2.79 2.68 1aogB1 ASN 106 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.88 1aogB1 ASN 106 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.60 1aogB1 ILE 107 H -0.05 0.43 -0.27 -0.55 8.25 7.82 1aogB1 ILE 107 HA -0.16 0.01 0.52 -0.75 4.18 3.81 1aogB1 ILE 107 HB -0.01 0.15 0.18 -0.04 1.89 2.17 1aogB1 ILE 107 HG12 -0.11 -0.07 0.02 -0.04 1.49 1.30 1aogB1 ILE 107 HG13 -0.08 0.28 0.13 -0.04 1.21 1.50 1aogB1 ILE 107 HG23 -0.03 -0.04 0.00 -0.04 0.93 0.82 1aogB1 ILE 107 HD13 -0.07 -0.04 -0.00 -0.04 0.88 0.73 1aogB1 ASN 108 H 0.03 0.53 0.02 -0.55 8.53 8.57 1aogB1 ASN 108 HA 0.18 0.05 0.46 -0.75 4.76 4.70 1aogB1 ASN 108 HB2 0.08 0.10 0.30 -0.04 2.88 3.32 1aogB1 ASN 108 HB3 0.07 0.16 0.20 -0.04 2.79 3.18 1aogB1 ASN 108 HD21 0.11 -0.16 -0.09 -0.04 7.03 6.85 1aogB1 ASN 108 HD22 0.10 0.32 0.10 -0.04 7.74 8.22 1aogB1 LYS 109 H 0.02 0.69 0.05 -0.55 8.42 8.63 1aogB1 LYS 109 HA 0.01 -0.02 0.34 -0.75 4.32 3.89 1aogB1 LYS 109 HB2 -0.02 0.10 0.15 -0.04 1.87 2.06 1aogB1 LYS 109 HB3 -0.01 -0.03 -0.04 -0.04 1.79 1.67 1aogB1 LYS 109 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1aogB1 LYS 109 HG3 0.02 0.03 0.07 -0.04 1.46 1.53 1aogB1 LYS 109 HD2 0.00 0.00 -0.15 -0.04 1.69 1.50 1aogB1 LYS 109 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1aogB1 LYS 109 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1aogB1 LYS 109 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1aogB1 SER 110 H -0.08 0.52 -0.26 -0.55 8.46 8.10 1aogB1 SER 110 HA -0.11 -0.02 0.44 -0.75 4.49 4.05 1aogB1 SER 110 HB2 -0.16 0.07 0.18 -0.04 3.95 3.99 1aogB1 SER 110 HB3 -0.27 0.17 0.26 -0.04 3.93 4.06 1aogB1 TYR 111 H -0.06 0.56 -0.16 -0.55 8.29 8.09 1aogB1 TYR 111 HA -0.10 -0.03 0.26 -0.75 4.56 3.94 1aogB1 TYR 111 HB2 -0.03 0.25 0.19 -0.04 3.06 3.43 1aogB1 TYR 111 HB3 0.04 -0.11 -0.01 -0.04 2.98 2.86 1aogB1 TYR 111 HD2 -0.09 0.08 -0.07 -0.04 7.15 7.03 1aogB1 TYR 111 HE2 -0.10 -0.04 -0.04 -0.04 6.85 6.63 1aogB1 ASP 112 H 0.08 0.46 -0.18 -0.55 8.40 8.21 1aogB1 ASP 112 HA 0.13 -0.04 0.40 -0.75 4.63 4.37 1aogB1 ASP 112 HB2 -0.00 -0.03 0.09 -0.04 2.71 2.73 1aogB1 ASP 112 HB3 0.02 0.20 0.20 -0.04 2.70 3.08 1aogB1 GLU 113 H 0.02 0.57 -0.03 -0.55 8.60 8.60 1aogB1 GLU 113 HA 0.04 -0.02 0.36 -0.75 4.29 3.91 1aogB1 GLU 113 HB2 -0.03 0.18 0.20 -0.04 2.09 2.39 1aogB1 GLU 113 HB3 -0.01 -0.04 -0.00 -0.04 1.99 1.90 1aogB1 GLU 113 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 1aogB1 GLU 113 HG3 0.00 -0.02 0.06 -0.04 2.34 2.35 1aogB1 MET 114 H -0.02 0.47 -0.21 -0.55 8.47 8.16 1aogB1 MET 114 HA -0.00 -0.02 0.26 -0.75 4.52 4.00 1aogB1 MET 114 HB2 -0.15 -0.03 0.06 -0.04 2.15 1.99 1aogB1 MET 114 HB3 -0.15 0.21 0.14 -0.04 2.03 2.18 1aogB1 MET 114 HG2 -0.03 0.04 -0.16 -0.04 2.63 2.43 1aogB1 MET 114 HG3 -0.14 -0.03 0.01 -0.04 2.56 2.35 1aogB1 MET 114 HE3 -0.40 -0.00 -0.11 -0.04 2.10 1.54 1aogB1 PHE 115 H 0.13 0.41 -0.17 -0.55 8.34 8.15 1aogB1 PHE 115 HA 0.10 0.08 0.59 -0.75 4.62 4.64 1aogB1 PHE 115 HB2 0.01 0.10 0.23 -0.04 3.15 3.45 1aogB1 PHE 115 HB3 0.05 -0.03 0.08 -0.04 3.06 3.11 1aogB1 PHE 115 HD2 -0.00 0.17 -0.16 -0.04 7.28 7.25 1aogB1 PHE 115 HE2 -0.01 -0.05 -0.17 -0.04 7.38 7.10 1aogB1 PHE 115 HZ 0.07 -0.11 -0.12 -0.04 7.32 7.11 1aogB1 ARG 116 H 0.16 0.48 0.07 -0.55 8.46 8.61 1aogB1 ARG 116 HA 0.10 -0.03 0.25 -0.75 4.34 3.91 1aogB1 ARG 116 HB2 0.06 0.07 0.11 -0.04 1.90 2.10 1aogB1 ARG 116 HB3 0.05 -0.06 0.07 -0.04 1.80 1.82 1aogB1 ARG 116 HG2 0.06 -0.05 0.05 -0.04 1.67 1.69 1aogB1 ARG 116 HG3 0.09 0.06 0.06 -0.04 1.67 1.84 1aogB1 ARG 116 HD2 0.04 -0.06 -0.06 -0.04 3.22 3.10 1aogB1 ARG 116 HD3 0.04 -0.01 -0.10 -0.04 3.22 3.11 1aogB1 ASP 117 H 0.08 0.28 -0.63 -0.55 8.40 7.57 1aogB1 ASP 117 HA 0.05 0.13 0.97 -0.75 4.63 5.02 1aogB1 ASP 117 HB2 0.06 0.04 -0.03 -0.04 2.71 2.73 1aogB1 ASP 117 HB3 0.04 -0.09 0.06 -0.04 2.70 2.67 1aogB1 THR 118 H 0.08 0.48 0.11 -0.55 8.28 8.41 1aogB1 THR 118 HA 0.01 0.02 0.86 -0.75 4.39 4.53 1aogB1 THR 118 HB 0.08 0.09 0.25 -0.04 4.32 4.69 1aogB1 THR 118 HG23 -0.21 -0.02 -0.12 -0.04 1.22 0.83 1aogB1 GLU 119 H -0.01 0.12 0.15 -0.55 8.60 8.31 1aogB1 GLU 119 HA 0.04 0.00 0.37 -0.75 4.29 3.95 1aogB1 GLU 119 HB2 0.01 -0.04 0.08 -0.04 2.09 2.11 1aogB1 GLU 119 HB3 0.00 0.03 0.11 -0.04 1.99 2.09 1aogB1 GLU 119 HG2 -0.03 -0.01 0.07 -0.04 2.34 2.33 1aogB1 GLU 119 HG3 -0.02 0.07 -0.19 -0.04 2.34 2.15 1aogB1 GLY 120 H 0.06 0.09 0.16 -0.55 8.43 8.20 1aogB1 GLY 120 HA2 0.08 -0.03 0.32 -0.51 4.01 3.87 1aogB1 GLY 120 HA3 0.03 0.20 0.55 -0.51 4.01 4.28 1aogB1 LEU 121 H 0.11 0.33 -0.05 -0.55 8.37 8.21 1aogB1 LEU 121 HA 0.17 0.23 0.89 -0.75 4.35 4.88 1aogB1 LEU 121 HB2 0.05 0.02 -0.18 -0.04 1.64 1.49 1aogB1 LEU 121 HB3 0.13 0.22 0.19 -0.04 1.64 2.15 1aogB1 LEU 121 HG 0.33 -0.09 -0.17 -0.04 1.64 1.66 1aogB1 LEU 121 HD13 0.15 -0.00 -0.15 -0.04 0.93 0.89 1aogB1 LEU 121 HD23 -0.08 0.00 -0.10 -0.04 0.89 0.67 1aogB1 GLU 122 H 0.12 0.58 0.37 -0.55 8.60 9.12 1aogB1 GLU 122 HA 0.04 0.19 1.05 -0.75 4.29 4.81 1aogB1 GLU 122 HB2 0.15 0.01 0.07 -0.04 2.09 2.28 1aogB1 GLU 122 HB3 -0.38 0.01 -0.05 -0.04 1.99 1.52 1aogB1 GLU 122 HG2 0.03 0.02 -0.02 -0.04 2.34 2.34 1aogB1 GLU 122 HG3 0.15 -0.00 -0.43 -0.04 2.34 2.02 1aogB1 PHE 123 H -0.24 0.20 0.16 -0.55 8.34 7.91 1aogB1 PHE 123 HA -0.51 0.22 0.89 -0.75 4.62 4.47 1aogB1 PHE 123 HB2 -1.77 -0.00 0.01 -0.04 3.15 1.36 1aogB1 PHE 123 HB3 -0.59 0.01 0.10 -0.04 3.06 2.54 1aogB1 PHE 123 HD2 -0.38 -0.00 -0.17 -0.04 7.28 6.69 1aogB1 PHE 123 HE2 -0.13 -0.09 -0.21 -0.04 7.38 6.90 1aogB1 PHE 123 HZ -0.11 0.01 -0.23 -0.04 7.32 6.95 1aogB1 PHE 124 H -0.69 0.66 0.35 -0.55 8.34 8.11 1aogB1 PHE 124 HA -0.33 0.16 0.85 -0.75 4.62 4.54 1aogB1 PHE 124 HB2 -0.30 -0.06 -0.04 -0.04 3.15 2.70 1aogB1 PHE 124 HB3 -0.21 0.04 -0.13 -0.04 3.06 2.72 1aogB1 PHE 124 HD2 -0.15 -0.01 -0.14 -0.04 7.28 6.94 1aogB1 PHE 124 HE2 -0.13 0.01 -0.10 -0.04 7.38 7.11 1aogB1 PHE 124 HZ 0.30 0.03 -0.11 -0.04 7.32 7.50 1aogB1 LEU 125 H -0.21 0.17 0.07 -0.55 8.37 7.85 1aogB1 LEU 125 HA -0.40 0.22 0.73 -0.75 4.35 4.15 1aogB1 LEU 125 HB2 0.01 -0.04 0.04 -0.04 1.64 1.62 1aogB1 LEU 125 HB3 -0.02 0.00 0.10 -0.04 1.64 1.68 1aogB1 LEU 125 HG 0.01 0.08 -0.12 -0.04 1.64 1.56 1aogB1 LEU 125 HD13 0.16 0.04 -0.21 -0.04 0.93 0.87 1aogB1 LEU 125 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 1aogB1 GLY 126 H -0.23 0.49 0.12 -0.55 8.43 8.26 1aogB1 GLY 126 HA2 -0.00 0.03 0.18 -0.51 4.01 3.71 1aogB1 GLY 126 HA3 -0.01 0.24 0.69 -0.51 4.01 4.42 1aogB1 TRP 127 H 0.25 0.59 0.05 -0.55 7.97 8.31 1aogB1 TRP 127 HA -0.11 0.04 0.76 -0.75 4.62 4.55 1aogB1 TRP 127 HB2 -0.10 0.05 -0.15 -0.04 3.23 2.99 1aogB1 TRP 127 HB3 -0.12 0.08 -0.14 -0.04 3.23 3.00 1aogB1 TRP 127 HD1 -0.10 0.08 -0.43 -0.04 7.22 6.74 1aogB1 TRP 127 HE1 -0.29 0.11 -0.14 -0.04 10.20 9.83 1aogB1 TRP 127 HE3 -0.19 0.08 -0.06 -0.04 7.59 7.37 1aogB1 TRP 127 HZ2 -2.25 0.04 -0.03 -0.04 7.44 5.16 1aogB1 TRP 127 HZ3 -0.33 -0.02 -0.01 -0.04 7.13 6.72 1aogB1 TRP 127 HH2 -0.65 0.02 0.00 -0.04 7.19 6.52 1aogB1 GLY 128 H -0.02 0.03 0.05 -0.55 8.43 7.95 1aogB1 GLY 128 HA2 -0.00 0.50 0.90 -0.51 4.01 4.89 1aogB1 GLY 128 HA3 -0.02 -0.08 0.25 -0.51 4.01 3.65 1aogB1 SER 129 H -0.00 0.45 0.32 -0.55 8.46 8.68 1aogB1 SER 129 HA 0.01 0.04 0.55 -0.75 4.49 4.34 1aogB1 SER 129 HB2 -0.00 0.04 -0.09 -0.04 3.95 3.86 1aogB1 SER 129 HB3 0.02 0.27 -0.02 -0.04 3.93 4.15 1aogB1 LEU 130 H -0.00 0.71 0.22 -0.55 8.37 8.76 1aogB1 LEU 130 HA -0.01 0.10 0.81 -0.75 4.35 4.50 1aogB1 LEU 130 HB2 -0.01 0.10 0.01 -0.04 1.64 1.70 1aogB1 LEU 130 HB3 -0.01 0.04 -0.18 -0.04 1.64 1.44 1aogB1 LEU 130 HG -0.00 0.01 -0.06 -0.04 1.64 1.55 1aogB1 LEU 130 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 1aogB1 LEU 130 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.69 1aogB1 GLU 131 H -0.01 0.60 0.41 -0.55 8.60 9.05 1aogB1 GLU 131 HA -0.01 0.09 0.72 -0.75 4.29 4.33 1aogB1 GLU 131 HB2 -0.02 -0.05 -0.06 -0.04 2.09 1.92 1aogB1 GLU 131 HB3 -0.02 -0.04 -0.03 -0.04 1.99 1.87 1aogB1 GLU 131 HG2 -0.01 0.01 0.00 -0.04 2.34 2.29 1aogB1 GLU 131 HG3 -0.02 0.00 0.02 -0.04 2.34 2.31 1aogB1 SER 132 H -0.01 0.48 0.31 -0.55 8.46 8.69 1aogB1 SER 132 HA -0.01 0.48 0.46 -0.75 4.49 4.66 1aogB1 SER 132 HB2 -0.01 -0.02 0.22 -0.04 3.95 4.09 1aogB1 SER 132 HB3 -0.01 0.15 -0.10 -0.04 3.93 3.93 1aogB1 LYS 133 H -0.02 0.21 0.19 -0.55 8.42 8.24 1aogB1 LYS 133 HA -0.03 0.04 0.29 -0.75 4.32 3.86 1aogB1 LYS 133 HB2 -0.03 0.00 0.09 -0.04 1.87 1.89 1aogB1 LYS 133 HB3 -0.04 -0.00 0.07 -0.04 1.79 1.78 1aogB1 LYS 133 HG2 -0.03 0.07 0.14 -0.04 1.46 1.60 1aogB1 LYS 133 HG3 -0.02 -0.01 0.19 -0.04 1.46 1.58 1aogB1 LYS 133 HD2 -0.02 0.00 0.05 -0.04 1.69 1.68 1aogB1 LYS 133 HD3 -0.03 -0.06 0.05 -0.04 1.68 1.61 1aogB1 LYS 133 HE2 -0.02 -0.01 0.05 -0.04 2.99 2.98 1aogB1 LYS 133 HE3 -0.02 -0.02 0.04 -0.04 2.99 2.95 1aogB1 ASN 134 H -0.02 -0.03 -0.35 -0.55 8.53 7.59 1aogB1 ASN 134 HA -0.02 0.32 0.94 -0.75 4.76 5.25 1aogB1 ASN 134 HB2 -0.01 -0.09 -0.00 -0.04 2.88 2.73 1aogB1 ASN 134 HB3 -0.01 0.08 0.18 -0.04 2.79 2.99 1aogB1 ASN 134 HD21 -0.05 -0.05 -0.02 -0.04 7.03 6.86 1aogB1 ASN 134 HD22 -0.04 0.48 0.17 -0.04 7.74 8.30 1aogB1 VAL 135 H -0.01 0.28 -0.08 -0.55 8.24 7.88 1aogB1 VAL 135 HA -0.00 0.42 1.17 -0.75 4.13 4.95 1aogB1 VAL 135 HB -0.01 -0.13 0.02 -0.04 2.12 1.95 1aogB1 VAL 135 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.68 1aogB1 VAL 135 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 1aogB1 VAL 136 H -0.02 0.75 0.32 -0.55 8.24 8.74 1aogB1 VAL 136 HA -0.02 0.21 0.98 -0.75 4.13 4.54 1aogB1 VAL 136 HB -0.04 0.00 0.03 -0.04 2.12 2.08 1aogB1 VAL 136 HG13 -0.04 -0.00 -0.20 -0.04 0.97 0.69 1aogB1 VAL 136 HG23 -0.01 -0.00 -0.25 -0.04 0.95 0.66 1aogB1 ASN 137 H -0.03 0.57 0.31 -0.55 8.53 8.83 1aogB1 ASN 137 HA -0.06 0.23 1.15 -0.75 4.76 5.33 1aogB1 ASN 137 HB2 -0.02 -0.01 0.01 -0.04 2.88 2.81 1aogB1 ASN 137 HB3 -0.03 0.04 -0.07 -0.04 2.79 2.69 1aogB1 ASN 137 HD21 -0.03 -0.02 -0.09 -0.04 7.03 6.85 1aogB1 ASN 137 HD22 -0.04 0.09 0.02 -0.04 7.74 7.78 1aogB1 VAL 138 H -0.08 0.70 0.19 -0.55 8.24 8.50 1aogB1 VAL 138 HA -0.03 0.18 0.59 -0.75 4.13 4.12 1aogB1 VAL 138 HB -0.10 -0.15 0.18 -0.04 2.12 2.01 1aogB1 VAL 138 HG13 -0.04 0.00 -0.29 -0.04 0.97 0.60 1aogB1 VAL 138 HG23 -0.22 -0.00 -0.28 -0.04 0.95 0.40 1aogB1 ARG 139 H 0.05 0.61 0.08 -0.55 8.46 8.65 1aogB1 ARG 139 HA 0.02 0.16 0.90 -0.75 4.34 4.67 1aogB1 ARG 139 HB2 0.03 0.12 -0.01 -0.04 1.90 2.00 1aogB1 ARG 139 HB3 -0.00 -0.21 0.02 -0.04 1.80 1.56 1aogB1 ARG 139 HG2 -0.01 0.07 -0.23 -0.04 1.67 1.46 1aogB1 ARG 139 HG3 -0.00 -0.06 -0.22 -0.04 1.67 1.35 1aogB1 ARG 139 HD2 -0.03 -0.01 -0.15 -0.04 3.22 2.99 1aogB1 ARG 139 HD3 -0.03 -0.11 -0.13 -0.04 3.22 2.91 1aogB1 GLU 140 H 0.03 0.14 0.04 -0.55 8.60 8.27 1aogB1 GLU 140 HA 0.16 0.15 0.63 -0.75 4.29 4.48 1aogB1 GLU 140 HB2 0.04 0.19 0.01 -0.04 2.09 2.29 1aogB1 GLU 140 HB3 0.03 -0.10 0.07 -0.04 1.99 1.95 1aogB1 GLU 140 HG2 0.08 -0.04 0.10 -0.04 2.34 2.44 1aogB1 GLU 140 HG3 0.07 0.04 0.04 -0.04 2.34 2.45 1aogB1 SER 141 H -0.05 0.33 -0.00 -0.55 8.46 8.19 1aogB1 SER 141 HA -0.43 0.13 0.57 -0.75 4.49 4.00 1aogB1 SER 141 HB2 -0.09 0.18 -0.03 -0.04 3.95 3.97 1aogB1 SER 141 HB3 -0.13 -0.03 -0.05 -0.04 3.93 3.68 1aogB1 ALA 142 H -1.03 0.16 0.12 -0.55 8.40 7.10 1aogB1 ALA 142 HA -0.80 0.13 0.40 -0.75 4.34 3.31 1aogB1 ALA 142 HB3 -1.02 0.00 0.07 -0.04 1.41 0.42 1aogB1 ASP 143 H -0.32 -0.02 -0.23 -0.55 8.40 7.29 1aogB1 ASP 143 HA -0.15 0.16 0.47 -0.75 4.63 4.36 1aogB1 ASP 143 HB2 -0.14 0.03 0.04 -0.04 2.71 2.60 1aogB1 ASP 143 HB3 -0.13 -0.05 0.06 -0.04 2.70 2.54 1aogB1 PRO 144 HA -0.06 0.12 0.23 -0.51 4.44 4.22 1aogB1 PRO 144 HB2 -0.04 0.04 0.17 -0.04 2.28 2.41 1aogB1 PRO 144 HB3 -0.05 0.08 0.11 -0.04 2.02 2.12 1aogB1 PRO 144 HG2 -0.05 0.02 -0.02 -0.04 2.03 1.93 1aogB1 PRO 144 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 1aogB1 PRO 144 HD2 -0.09 0.00 0.20 -0.04 3.68 3.75 1aogB1 PRO 144 HD3 -0.10 0.30 0.29 -0.04 3.65 4.10 1aogB1 ALA 145 H -0.06 0.19 -0.66 -0.55 8.40 7.32 1aogB1 ALA 145 HA -0.03 0.21 0.77 -0.75 4.34 4.54 1aogB1 ALA 145 HB3 -0.04 -0.01 -0.05 -0.04 1.41 1.27 1aogB1 SER 146 H -0.06 0.42 0.16 -0.55 8.46 8.44 1aogB1 SER 146 HA -0.03 0.11 0.67 -0.75 4.49 4.49 1aogB1 SER 146 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.95 1aogB1 SER 146 HB3 -0.07 -0.02 0.07 -0.04 3.93 3.87 1aogB1 ALA 147 H -0.01 0.08 0.12 -0.55 8.40 8.04 1aogB1 ALA 147 HA -0.01 0.06 0.36 -0.75 4.34 4.00 1aogB1 ALA 147 HB3 0.00 0.02 0.04 -0.04 1.41 1.44 1aogB1 VAL 148 H -0.01 0.13 0.14 -0.55 8.24 7.95 1aogB1 VAL 148 HA -0.01 0.04 0.63 -0.75 4.13 4.03 1aogB1 VAL 148 HB -0.01 -0.03 0.11 -0.04 2.12 2.15 1aogB1 VAL 148 HG13 -0.03 -0.03 -0.20 -0.04 0.97 0.67 1aogB1 VAL 148 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 1aogB1 LYS 149 H -0.00 0.50 0.45 -0.55 8.42 8.81 1aogB1 LYS 149 HA 0.01 0.02 0.53 -0.75 4.32 4.13 1aogB1 LYS 149 HB2 0.02 -0.02 -0.03 -0.04 1.87 1.80 1aogB1 LYS 149 HB3 0.00 0.05 0.06 -0.04 1.79 1.86 1aogB1 LYS 149 HG2 0.03 -0.03 -0.06 -0.04 1.46 1.37 1aogB1 LYS 149 HG3 0.03 -0.05 0.01 -0.04 1.46 1.40 1aogB1 LYS 149 HD2 0.05 -0.08 -0.08 -0.04 1.69 1.53 1aogB1 LYS 149 HD3 0.03 0.16 -0.02 -0.04 1.68 1.81 1aogB1 LYS 149 HE2 0.04 -0.06 -0.01 -0.04 2.99 2.92 1aogB1 LYS 149 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 1aogB1 GLU 150 H -0.06 0.41 0.26 -0.55 8.60 8.66 1aogB1 GLU 150 HA -0.06 0.20 0.70 -0.75 4.29 4.38 1aogB1 GLU 150 HB2 -0.28 -0.10 -0.06 -0.04 2.09 1.61 1aogB1 GLU 150 HB3 -0.31 0.04 -0.06 -0.04 1.99 1.61 1aogB1 GLU 150 HG2 -0.01 -0.00 -0.43 -0.04 2.34 1.87 1aogB1 GLU 150 HG3 -0.12 -0.05 -0.12 -0.04 2.34 2.01 1aogB1 ARG 151 H -0.08 0.32 0.10 -0.55 8.46 8.24 1aogB1 ARG 151 HA -0.07 0.15 0.87 -0.75 4.34 4.53 1aogB1 ARG 151 HB2 -0.04 -0.01 -0.09 -0.04 1.90 1.72 1aogB1 ARG 151 HB3 -0.03 0.00 0.08 -0.04 1.80 1.81 1aogB1 ARG 151 HG2 -0.03 0.03 -0.21 -0.04 1.67 1.42 1aogB1 ARG 151 HG3 -0.03 -0.01 -0.06 -0.04 1.67 1.52 1aogB1 ARG 151 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 1aogB1 ARG 151 HD3 -0.02 -0.00 -0.07 -0.04 3.22 3.09 1aogB1 LEU 152 H -0.07 0.78 0.25 -0.55 8.37 8.79 1aogB1 LEU 152 HA 0.02 0.18 0.92 -0.75 4.35 4.71 1aogB1 LEU 152 HB2 -0.10 0.01 0.06 -0.04 1.64 1.57 1aogB1 LEU 152 HB3 0.05 0.04 -0.14 -0.04 1.64 1.55 1aogB1 LEU 152 HG -0.06 0.07 -0.13 -0.04 1.64 1.48 1aogB1 LEU 152 HD13 -0.64 0.02 -0.41 -0.04 0.93 -0.14 1aogB1 LEU 152 HD23 -0.36 -0.01 -0.20 -0.04 0.89 0.27 1aogB1 GLU 153 H 0.05 0.22 0.14 -0.55 8.60 8.47 1aogB1 GLU 153 HA 0.02 0.29 1.11 -0.75 4.29 4.95 1aogB1 GLU 153 HB2 0.01 0.01 0.17 -0.04 2.09 2.24 1aogB1 GLU 153 HB3 0.01 0.07 -0.01 -0.04 1.99 2.02 1aogB1 GLU 153 HG2 -0.00 0.01 -0.06 -0.04 2.34 2.25 1aogB1 GLU 153 HG3 -0.00 -0.08 -0.14 -0.04 2.34 2.07 1aogB1 THR 154 H 0.04 0.64 0.28 -0.55 8.28 8.69 1aogB1 THR 154 HA 0.12 0.39 0.95 -0.75 4.39 5.10 1aogB1 THR 154 HB 0.13 -0.08 -0.45 -0.04 4.32 3.88 1aogB1 THR 154 HG23 0.05 -0.01 -0.26 -0.04 1.22 0.96 1aogB1 GLU 155 H 0.08 0.41 0.21 -0.55 8.60 8.76 1aogB1 GLU 155 HA -0.10 0.04 0.71 -0.75 4.29 4.17 1aogB1 GLU 155 HB2 -0.00 -0.01 0.19 -0.04 2.09 2.23 1aogB1 GLU 155 HB3 0.07 0.06 0.31 -0.04 1.99 2.39 1aogB1 GLU 155 HG2 0.06 -0.03 0.08 -0.04 2.34 2.41 1aogB1 GLU 155 HG3 -0.49 0.05 0.06 -0.04 2.34 1.91 1aogB1 HIS 156 H 0.12 0.08 -0.14 -0.55 8.41 7.93 1aogB1 HIS 156 HA 0.05 0.20 0.60 -0.75 4.63 4.72 1aogB1 HIS 156 HB2 0.31 -0.05 0.11 -0.04 3.26 3.60 1aogB1 HIS 156 HB3 0.34 -0.02 0.08 -0.04 3.20 3.56 1aogB1 HIS 156 HD2 0.45 0.11 -0.09 -0.04 6.97 7.39 1aogB1 HIS 156 HE1 0.10 -0.05 0.05 -0.04 7.75 7.81 1aogB1 ILE 157 H 0.01 0.64 0.27 -0.55 8.25 8.62 1aogB1 ILE 157 HA 0.10 0.19 1.03 -0.75 4.18 4.75 1aogB1 ILE 157 HB -0.03 -0.06 -0.00 -0.04 1.89 1.76 1aogB1 ILE 157 HG12 0.03 -0.04 -0.18 -0.04 1.49 1.25 1aogB1 ILE 157 HG13 0.02 -0.02 -0.61 -0.04 1.21 0.56 1aogB1 ILE 157 HG23 0.02 -0.03 -0.20 -0.04 0.93 0.68 1aogB1 ILE 157 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.59 1aogB1 LEU 158 H 0.11 0.73 0.40 -0.55 8.37 9.07 1aogB1 LEU 158 HA 0.18 0.29 0.95 -0.75 4.35 5.01 1aogB1 LEU 158 HB2 0.21 0.09 -0.07 -0.04 1.64 1.82 1aogB1 LEU 158 HB3 0.14 -0.05 0.10 -0.04 1.64 1.78 1aogB1 LEU 158 HG 0.10 -0.09 -0.37 -0.04 1.64 1.25 1aogB1 LEU 158 HD13 0.13 0.02 -0.23 -0.04 0.93 0.82 1aogB1 LEU 158 HD23 0.10 -0.01 -0.13 -0.04 0.89 0.81 1aogB1 LEU 159 H 0.09 0.72 0.41 -0.55 8.37 9.04 1aogB1 LEU 159 HA 0.05 0.08 0.91 -0.75 4.35 4.63 1aogB1 LEU 159 HB2 0.05 -0.05 0.22 -0.04 1.64 1.81 1aogB1 LEU 159 HB3 0.04 -0.07 0.11 -0.04 1.64 1.68 1aogB1 LEU 159 HG 0.03 0.17 -0.06 -0.04 1.64 1.74 1aogB1 LEU 159 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 1aogB1 LEU 159 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 1aogB1 ALA 160 H 0.05 0.68 0.31 -0.55 8.40 8.89 1aogB1 ALA 160 HA 0.06 0.16 0.73 -0.75 4.34 4.54 1aogB1 ALA 160 HB3 0.06 0.00 -0.02 -0.04 1.41 1.41 1aogB1 SER 161 H 0.05 0.19 0.12 -0.55 8.46 8.27 1aogB1 SER 161 HA 0.03 0.07 0.40 -0.75 4.49 4.24 1aogB1 SER 161 HB2 0.05 0.06 0.11 -0.04 3.95 4.13 1aogB1 SER 161 HB3 0.03 0.02 0.11 -0.04 3.93 4.04 1aogB1 GLY 162 H 0.07 -0.02 -0.18 -0.55 8.43 7.76 1aogB1 GLY 162 HA2 0.10 -0.23 0.32 -0.51 4.01 3.70 1aogB1 GLY 162 HA3 0.12 0.11 0.61 -0.51 4.01 4.34 1aogB1 SER 163 H 0.18 0.12 0.22 -0.55 8.46 8.44 1aogB1 SER 163 HA 0.19 0.21 0.77 -0.75 4.49 4.91 1aogB1 SER 163 HB2 0.15 0.06 -0.28 -0.04 3.95 3.84 1aogB1 SER 163 HB3 0.12 0.01 -0.40 -0.04 3.93 3.62 1aogB1 TRP 164 H 0.27 0.50 0.28 -0.55 7.97 8.48 1aogB1 TRP 164 HA 0.09 0.10 0.75 -0.75 4.62 4.80 1aogB1 TRP 164 HB2 0.10 -0.02 -0.30 -0.04 3.23 2.97 1aogB1 TRP 164 HB3 0.09 0.04 0.01 -0.04 3.23 3.32 1aogB1 TRP 164 HD1 0.08 0.06 -0.00 -0.04 7.22 7.32 1aogB1 TRP 164 HE1 0.11 0.01 0.04 -0.04 10.20 10.31 1aogB1 TRP 164 HE3 0.13 0.08 0.19 -0.04 7.59 7.94 1aogB1 TRP 164 HZ2 0.26 0.03 0.05 -0.04 7.44 7.74 1aogB1 TRP 164 HZ3 0.22 -0.06 0.15 -0.04 7.13 7.40 1aogB1 TRP 164 HH2 0.48 0.15 0.04 -0.04 7.19 7.82 1aogB1 PRO 165 HA -0.07 0.14 0.67 -0.51 4.44 4.68 1aogB1 PRO 165 HB2 -0.26 0.07 0.03 -0.04 2.28 2.08 1aogB1 PRO 165 HB3 -0.20 0.03 0.20 -0.04 2.02 2.01 1aogB1 PRO 165 HG2 -0.61 -0.03 0.16 -0.04 2.03 1.51 1aogB1 PRO 165 HG3 -0.39 -0.01 0.16 -0.04 2.03 1.74 1aogB1 PRO 165 HD2 -1.81 0.17 0.24 -0.04 3.68 2.23 1aogB1 PRO 165 HD3 -1.18 0.11 0.29 -0.04 3.65 2.83 1aogB1 HIS 166 H 0.09 0.56 0.26 -0.55 8.41 8.78 1aogB1 HIS 166 HA 0.07 0.17 0.85 -0.75 4.63 4.96 1aogB1 HIS 166 HB2 0.05 -0.02 -0.16 -0.04 3.26 3.10 1aogB1 HIS 166 HB3 0.03 -0.10 -0.05 -0.04 3.20 3.04 1aogB1 HIS 166 HD2 0.03 -0.08 -0.22 -0.04 6.97 6.65 1aogB1 HIS 166 HE1 0.03 0.00 -0.08 -0.04 7.75 7.66 1aogB1 MET 167 H -0.14 0.21 0.06 -0.55 8.47 8.06 1aogB1 MET 167 HA -0.16 0.12 0.75 -0.75 4.52 4.48 1aogB1 MET 167 HB2 -0.07 -0.02 0.09 -0.04 2.15 2.10 1aogB1 MET 167 HB3 -0.09 0.12 0.02 -0.04 2.03 2.04 1aogB1 MET 167 HG2 -0.05 -0.07 -0.17 -0.04 2.63 2.29 1aogB1 MET 167 HG3 -0.02 0.04 -0.05 -0.04 2.56 2.49 1aogB1 MET 167 HE3 -0.11 0.04 -0.17 -0.04 2.10 1.82 1aogB1 PRO 168 HA -0.15 0.06 0.57 -0.51 4.44 4.41 1aogB1 PRO 168 HB2 -0.02 0.11 -0.13 -0.04 2.28 2.19 1aogB1 PRO 168 HB3 -0.01 -0.00 0.02 -0.04 2.02 1.98 1aogB1 PRO 168 HG2 -0.06 0.02 0.02 -0.04 2.03 1.97 1aogB1 PRO 168 HG3 -0.03 0.03 0.01 -0.04 2.03 2.00 1aogB1 PRO 168 HD2 -0.11 0.07 0.25 -0.04 3.68 3.86 1aogB1 PRO 168 HD3 -0.11 0.14 0.11 -0.04 3.65 3.75 1aogB1 ASN 169 H -0.01 0.14 0.03 -0.55 8.53 8.14 1aogB1 ASN 169 HA -0.03 0.10 0.52 -0.75 4.76 4.60 1aogB1 ASN 169 HB2 0.00 0.00 0.09 -0.04 2.88 2.93 1aogB1 ASN 169 HB3 0.01 -0.02 0.22 -0.04 2.79 2.95 1aogB1 ASN 169 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 1aogB1 ASN 169 HD22 0.01 -0.01 0.06 -0.04 7.74 7.75 1aogB1 ILE 170 H -0.03 0.36 0.07 -0.55 8.25 8.09 1aogB1 ILE 170 HA -0.01 0.24 0.73 -0.75 4.18 4.38 1aogB1 ILE 170 HB -0.02 0.38 0.02 -0.04 1.89 2.23 1aogB1 ILE 170 HG12 -0.04 -0.01 -0.17 -0.04 1.49 1.23 1aogB1 ILE 170 HG13 -0.04 -0.17 -0.37 -0.04 1.21 0.60 1aogB1 ILE 170 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.65 1aogB1 ILE 170 HD13 -0.04 0.01 -0.41 -0.04 0.88 0.39 1aogB1 PRO 171 HA -0.02 -0.04 0.71 -0.51 4.44 4.58 1aogB1 PRO 171 HB2 -0.00 0.02 0.08 -0.04 2.28 2.34 1aogB1 PRO 171 HB3 -0.01 0.03 0.13 -0.04 2.02 2.14 1aogB1 PRO 171 HG2 -0.01 0.05 0.22 -0.04 2.03 2.25 1aogB1 PRO 171 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1aogB1 PRO 171 HD2 -0.01 0.28 0.31 -0.04 3.68 4.22 1aogB1 PRO 171 HD3 -0.01 0.11 0.09 -0.04 3.65 3.80 1aogB1 GLY 172 H -0.04 0.11 0.28 -0.55 8.43 8.23 1aogB1 GLY 172 HA2 -0.08 -0.03 0.39 -0.51 4.01 3.78 1aogB1 GLY 172 HA3 0.06 0.61 0.76 -0.51 4.01 4.93 1aogB1 ILE 173 H -0.06 0.37 0.02 -0.55 8.25 8.02 1aogB1 ILE 173 HA -0.05 0.05 0.25 -0.75 4.18 3.67 1aogB1 ILE 173 HB -0.05 0.07 0.16 -0.04 1.89 2.02 1aogB1 ILE 173 HG12 -0.06 0.12 0.01 -0.04 1.49 1.51 1aogB1 ILE 173 HG13 -0.05 -0.04 0.06 -0.04 1.21 1.14 1aogB1 ILE 173 HG23 -0.05 -0.01 -0.01 -0.04 0.93 0.82 1aogB1 ILE 173 HD13 -0.06 -0.03 0.03 -0.04 0.88 0.79 1aogB1 GLU 174 H -0.20 0.01 -0.44 -0.55 8.60 7.42 1aogB1 GLU 174 HA -0.08 0.14 0.60 -0.75 4.29 4.19 1aogB1 GLU 174 HB2 -0.11 0.04 0.13 -0.04 2.09 2.11 1aogB1 GLU 174 HB3 -0.12 -0.05 0.07 -0.04 1.99 1.85 1aogB1 GLU 174 HG2 -0.70 0.09 -0.24 -0.04 2.34 1.45 1aogB1 GLU 174 HG3 -0.18 0.01 -0.02 -0.04 2.34 2.11 1aogB1 HIS 175 H -0.22 0.58 -0.19 -0.55 8.41 8.04 1aogB1 HIS 175 HA -0.01 0.17 0.84 -0.75 4.63 4.87 1aogB1 HIS 175 HB2 -0.02 0.09 -0.03 -0.04 3.26 3.26 1aogB1 HIS 175 HB3 -0.02 -0.02 0.07 -0.04 3.20 3.19 1aogB1 HIS 175 HD2 -0.02 0.21 -0.05 -0.04 6.97 7.06 1aogB1 HIS 175 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 1aogB1 CYS 176 H -0.02 0.27 -0.32 -0.55 8.50 7.88 1aogB1 CYS 176 HA -0.03 0.17 0.85 -0.75 4.58 4.82 1aogB1 CYS 176 HB2 -0.05 0.14 0.11 -0.04 2.97 3.14 1aogB1 CYS 176 HB3 -0.06 -0.04 0.07 -0.04 2.97 2.91 1aogB1 ILE 177 H -0.07 0.57 0.46 -0.55 8.25 8.66 1aogB1 ILE 177 HA -0.05 0.21 0.91 -0.75 4.18 4.50 1aogB1 ILE 177 HB -0.08 -0.13 0.18 -0.04 1.89 1.82 1aogB1 ILE 177 HG12 -0.09 0.07 -0.04 -0.04 1.49 1.40 1aogB1 ILE 177 HG13 -0.13 -0.14 -0.13 -0.04 1.21 0.77 1aogB1 ILE 177 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 1aogB1 ILE 177 HD13 -0.09 0.00 -0.12 -0.04 0.88 0.64 1aogB1 SER 178 H -0.15 0.08 0.17 -0.55 8.46 8.00 1aogB1 SER 178 HA -0.18 0.35 0.91 -0.75 4.49 4.82 1aogB1 SER 178 HB2 -0.27 -0.09 0.27 -0.04 3.95 3.82 1aogB1 SER 178 HB3 -0.20 0.13 0.11 -0.04 3.93 3.92 1aogB1 SER 179 H -0.26 0.18 0.18 -0.55 8.46 8.01 1aogB1 SER 179 HA -0.64 0.13 0.35 -0.75 4.49 3.57 1aogB1 SER 179 HB2 -0.22 0.09 0.03 -0.04 3.95 3.81 1aogB1 SER 179 HB3 -0.32 0.00 0.07 -0.04 3.93 3.65 1aogB1 ASN 180 H -0.30 0.02 -0.09 -0.55 8.53 7.61 1aogB1 ASN 180 HA 0.06 0.10 0.32 -0.75 4.76 4.48 1aogB1 ASN 180 HB2 -0.70 -0.09 0.08 -0.04 2.88 2.14 1aogB1 ASN 180 HB3 -1.59 0.10 -0.07 -0.04 2.79 1.19 1aogB1 ASN 180 HD21 -1.39 -0.00 0.09 -0.04 7.03 5.70 1aogB1 ASN 180 HD22 -0.91 0.04 0.06 -0.04 7.74 6.89 1aogB1 GLU 181 H -0.29 0.04 -0.19 -0.55 8.60 7.61 1aogB1 GLU 181 HA 0.20 0.13 0.40 -0.75 4.29 4.27 1aogB1 GLU 181 HB2 -0.04 0.01 0.05 -0.04 2.09 2.07 1aogB1 GLU 181 HB3 0.10 0.07 0.02 -0.04 1.99 2.15 1aogB1 GLU 181 HG2 0.09 0.11 0.04 -0.04 2.34 2.54 1aogB1 GLU 181 HG3 0.19 0.04 0.01 -0.04 2.34 2.54 1aogB1 ALA 182 H -0.20 0.23 -0.27 -0.55 8.40 7.62 1aogB1 ALA 182 HA 0.06 0.04 0.39 -0.75 4.34 4.07 1aogB1 ALA 182 HB3 -0.49 0.03 0.08 -0.04 1.41 0.99 1aogB1 PHE 183 H -0.00 0.33 -0.42 -0.55 8.34 7.70 1aogB1 PHE 183 HA -0.02 0.05 0.38 -0.75 4.62 4.28 1aogB1 PHE 183 HB2 -0.17 0.16 0.08 -0.04 3.15 3.18 1aogB1 PHE 183 HB3 -0.51 0.00 0.08 -0.04 3.06 2.59 1aogB1 PHE 183 HD2 -0.04 0.04 -0.04 -0.04 7.28 7.20 1aogB1 PHE 183 HE2 0.02 0.01 -0.26 -0.04 7.38 7.10 1aogB1 PHE 183 HZ 0.12 -0.07 -0.22 -0.04 7.32 7.11 1aogB1 TYR 184 H 0.28 0.49 -0.39 -0.55 8.29 8.12 1aogB1 TYR 184 HA 0.21 0.19 0.84 -0.75 4.56 5.04 1aogB1 TYR 184 HB2 0.27 0.01 0.07 -0.04 3.06 3.37 1aogB1 TYR 184 HB3 0.19 -0.04 0.12 -0.04 2.98 3.21 1aogB1 TYR 184 HD2 0.30 0.09 0.00 -0.04 7.15 7.50 1aogB1 TYR 184 HE2 0.37 -0.03 -0.05 -0.04 6.85 7.10 1aogB1 LEU 185 H 0.34 0.19 -0.13 -0.55 8.37 8.22 1aogB1 LEU 185 HA 0.22 0.02 0.26 -0.75 4.35 4.09 1aogB1 LEU 185 HB2 0.54 0.00 0.03 -0.04 1.64 2.17 1aogB1 LEU 185 HB3 0.10 0.08 0.02 -0.04 1.64 1.80 1aogB1 LEU 185 HG 0.22 0.02 0.12 -0.04 1.64 1.96 1aogB1 LEU 185 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 1aogB1 LEU 185 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1aogB1 PRO 186 HA 0.24 0.08 0.55 -0.51 4.44 4.80 1aogB1 PRO 186 HB2 0.10 -0.01 0.01 -0.04 2.28 2.34 1aogB1 PRO 186 HB3 0.12 -0.01 0.11 -0.04 2.02 2.19 1aogB1 PRO 186 HG2 0.10 -0.01 0.09 -0.04 2.03 2.16 1aogB1 PRO 186 HG3 0.14 0.10 0.10 -0.04 2.03 2.34 1aogB1 PRO 186 HD2 0.10 0.06 0.22 -0.04 3.68 4.02 1aogB1 PRO 186 HD3 0.17 0.12 0.20 -0.04 3.65 4.10 1aogB1 GLU 187 H 0.04 0.23 -0.08 -0.55 8.60 8.24 1aogB1 GLU 187 HA 0.06 0.07 0.33 -0.75 4.29 4.00 1aogB1 GLU 187 HB2 -0.02 0.07 0.10 -0.04 2.09 2.20 1aogB1 GLU 187 HB3 0.07 0.07 0.00 -0.04 1.99 2.10 1aogB1 GLU 187 HG2 0.01 -0.09 -0.13 -0.04 2.34 2.10 1aogB1 GLU 187 HG3 -0.04 0.04 -0.13 -0.04 2.34 2.17 1aogB1 PRO 188 HA -0.98 0.08 0.44 -0.51 4.44 3.47 1aogB1 PRO 188 HB2 -0.24 0.18 -0.08 -0.04 2.28 2.10 1aogB1 PRO 188 HB3 -0.74 -0.08 0.03 -0.04 2.02 1.19 1aogB1 PRO 188 HG2 -0.08 0.00 0.12 -0.04 2.03 2.03 1aogB1 PRO 188 HG3 0.07 0.09 0.14 -0.04 2.03 2.29 1aogB1 PRO 188 HD2 -0.08 0.05 0.20 -0.04 3.68 3.81 1aogB1 PRO 188 HD3 -0.09 -0.01 0.18 -0.04 3.65 3.68 1aogB1 PRO 189 HA -0.17 0.02 0.39 -0.51 4.44 4.16 1aogB1 PRO 189 HB2 -0.33 -0.00 -0.23 -0.04 2.28 1.68 1aogB1 PRO 189 HB3 -0.21 -0.02 -0.06 -0.04 2.02 1.68 1aogB1 PRO 189 HG2 -0.62 -0.04 -0.00 -0.04 2.03 1.32 1aogB1 PRO 189 HG3 -0.30 0.09 0.01 -0.04 2.03 1.79 1aogB1 PRO 189 HD2 -0.56 0.09 0.12 -0.04 3.68 3.29 1aogB1 PRO 189 HD3 -0.56 0.17 0.23 -0.04 3.65 3.45 1aogB1 ARG 190 H -0.08 0.05 0.15 -0.55 8.46 8.03 1aogB1 ARG 190 HA -0.05 0.18 0.68 -0.75 4.34 4.40 1aogB1 ARG 190 HB2 -0.04 0.02 0.10 -0.04 1.90 1.94 1aogB1 ARG 190 HB3 -0.04 -0.09 0.13 -0.04 1.80 1.77 1aogB1 ARG 190 HG2 -0.02 0.10 -0.18 -0.04 1.67 1.53 1aogB1 ARG 190 HG3 -0.02 -0.05 -0.16 -0.04 1.67 1.40 1aogB1 ARG 190 HD2 -0.02 -0.04 -0.08 -0.04 3.22 3.04 1aogB1 ARG 190 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.10 1aogB1 ARG 191 H -0.03 0.03 0.13 -0.55 8.46 8.04 1aogB1 ARG 191 HA 0.05 0.43 1.05 -0.75 4.34 5.12 1aogB1 ARG 191 HB2 0.05 -0.33 0.28 -0.04 1.90 1.85 1aogB1 ARG 191 HB3 0.12 0.13 0.15 -0.04 1.80 2.16 1aogB1 ARG 191 HG2 -0.00 0.19 -0.08 -0.04 1.67 1.73 1aogB1 ARG 191 HG3 -0.02 -0.14 -0.13 -0.04 1.67 1.33 1aogB1 ARG 191 HD2 -0.10 0.07 0.02 -0.04 3.22 3.18 1aogB1 ARG 191 HD3 -0.06 0.03 -0.03 -0.04 3.22 3.12 1aogB1 VAL 192 H 0.01 0.60 0.29 -0.55 8.24 8.59 1aogB1 VAL 192 HA -0.13 0.17 0.95 -0.75 4.13 4.37 1aogB1 VAL 192 HB -0.43 -0.01 -0.09 -0.04 2.12 1.55 1aogB1 VAL 192 HG13 -0.24 0.02 -0.03 -0.04 0.97 0.68 1aogB1 VAL 192 HG23 -0.58 -0.02 -0.21 -0.04 0.95 0.09 1aogB1 LEU 193 H -0.34 0.58 0.32 -0.55 8.37 8.39 1aogB1 LEU 193 HA -0.40 0.29 0.95 -0.75 4.35 4.44 1aogB1 LEU 193 HB2 -2.21 0.02 -0.03 -0.04 1.64 -0.62 1aogB1 LEU 193 HB3 -0.67 -0.05 0.15 -0.04 1.64 1.03 1aogB1 LEU 193 HG -0.23 -0.03 -0.46 -0.04 1.64 0.88 1aogB1 LEU 193 HD13 -0.17 0.03 -0.20 -0.04 0.93 0.56 1aogB1 LEU 193 HD23 -0.23 -0.02 -0.17 -0.04 0.89 0.43 1aogB1 THR 194 H -0.10 0.76 0.35 -0.55 8.28 8.75 1aogB1 THR 194 HA -0.06 0.10 0.83 -0.75 4.39 4.51 1aogB1 THR 194 HB 0.06 0.04 -0.10 -0.04 4.32 4.29 1aogB1 THR 194 HG23 0.05 0.02 0.02 -0.04 1.22 1.26 1aogB1 VAL 195 H -0.05 0.67 0.35 -0.55 8.24 8.65 1aogB1 VAL 195 HA 0.02 0.19 0.99 -0.75 4.13 4.57 1aogB1 VAL 195 HB -0.02 -0.16 0.27 -0.04 2.12 2.16 1aogB1 VAL 195 HG13 0.04 0.00 -0.06 -0.04 0.97 0.91 1aogB1 VAL 195 HG23 -0.06 0.05 -0.14 -0.04 0.95 0.76 1aogB1 GLY 196 H 0.10 0.83 0.38 -0.55 8.43 9.19 1aogB1 GLY 196 HA2 0.15 -0.06 0.46 -0.51 4.01 4.05 1aogB1 GLY 196 HA3 0.03 0.27 0.76 -0.51 4.01 4.55 1aogB1 GLY 197 H -0.09 0.13 0.22 -0.55 8.43 8.15 1aogB1 GLY 197 HA2 -0.21 0.33 0.94 -0.51 4.01 4.56 1aogB1 GLY 197 HA3 -0.90 -0.04 0.36 -0.51 4.01 2.92 1aogB1 GLY 198 H -0.08 0.14 0.06 -0.55 8.43 8.00 1aogB1 GLY 198 HA2 -0.00 0.18 0.72 -0.51 4.01 4.40 1aogB1 GLY 198 HA3 0.01 0.06 0.35 -0.51 4.01 3.93 1aogB1 PHE 199 H 0.33 0.21 0.13 -0.55 8.34 8.45 1aogB1 PHE 199 HA -0.09 0.10 0.15 -0.75 4.62 4.03 1aogB1 PHE 199 HB2 -0.00 0.00 0.09 -0.04 3.15 3.20 1aogB1 PHE 199 HB3 0.02 0.06 0.14 -0.04 3.06 3.23 1aogB1 PHE 199 HD2 0.09 -0.01 -0.02 -0.04 7.28 7.30 1aogB1 PHE 199 HE2 0.09 0.02 -0.01 -0.04 7.38 7.45 1aogB1 PHE 199 HZ 0.09 -0.00 0.01 -0.04 7.32 7.38 1aogB1 ILE 200 H -0.74 0.08 -0.17 -0.55 8.25 6.87 1aogB1 ILE 200 HA -0.16 0.09 0.26 -0.75 4.18 3.61 1aogB1 ILE 200 HB -0.29 -0.00 0.03 -0.04 1.89 1.58 1aogB1 ILE 200 HG12 -0.42 0.06 -0.01 -0.04 1.49 1.07 1aogB1 ILE 200 HG13 -1.81 -0.10 0.02 -0.04 1.21 -0.72 1aogB1 ILE 200 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.82 1aogB1 ILE 200 HD13 -0.24 0.01 -0.04 -0.04 0.88 0.57 1aogB1 SER 201 H -0.10 0.10 -0.33 -0.55 8.46 7.58 1aogB1 SER 201 HA 0.03 0.05 0.28 -0.75 4.49 4.10 1aogB1 SER 201 HB2 -0.04 -0.05 -0.13 -0.04 3.95 3.69 1aogB1 SER 201 HB3 -0.04 0.05 -0.21 -0.04 3.93 3.69 1aogB1 VAL 202 H -0.03 0.42 -0.22 -0.55 8.24 7.87 1aogB1 VAL 202 HA -0.01 0.08 0.28 -0.75 4.13 3.73 1aogB1 VAL 202 HB -0.03 -0.01 -0.05 -0.04 2.12 2.00 1aogB1 VAL 202 HG13 -0.06 0.00 -0.18 -0.04 0.97 0.69 1aogB1 VAL 202 HG23 -0.08 0.01 -0.16 -0.04 0.95 0.67 1aogB1 GLU 203 H 0.01 0.57 -0.22 -0.55 8.60 8.41 1aogB1 GLU 203 HA -0.03 0.09 0.31 -0.75 4.29 3.90 1aogB1 GLU 203 HB2 -0.04 0.02 0.06 -0.04 2.09 2.08 1aogB1 GLU 203 HB3 -0.15 0.02 -0.08 -0.04 1.99 1.74 1aogB1 GLU 203 HG2 0.09 0.14 -0.40 -0.04 2.34 2.13 1aogB1 GLU 203 HG3 0.10 0.03 -0.10 -0.04 2.34 2.34 1aogB1 PHE 204 H 0.10 0.53 -0.11 -0.55 8.34 8.31 1aogB1 PHE 204 HA -0.32 0.03 0.41 -0.75 4.62 3.98 1aogB1 PHE 204 HB2 -0.11 0.12 0.12 -0.04 3.15 3.24 1aogB1 PHE 204 HB3 -0.24 -0.01 -0.06 -0.04 3.06 2.72 1aogB1 PHE 204 HD2 -0.57 0.11 0.01 -0.04 7.28 6.80 1aogB1 PHE 204 HE2 -0.39 0.01 -0.12 -0.04 7.38 6.85 1aogB1 PHE 204 HZ -1.66 0.03 -0.13 -0.04 7.32 5.52 1aogB1 ALA 205 H 0.09 0.56 -0.24 -0.55 8.40 8.27 1aogB1 ALA 205 HA 0.22 -0.00 0.33 -0.75 4.34 4.13 1aogB1 ALA 205 HB3 0.06 0.04 0.01 -0.04 1.41 1.48 1aogB1 GLY 206 H 0.00 0.39 -0.24 -0.55 8.43 8.03 1aogB1 GLY 206 HA2 0.03 0.07 0.34 -0.51 4.01 3.95 1aogB1 GLY 206 HA3 0.00 -0.01 0.29 -0.51 4.01 3.78 1aogB1 ILE 207 H -0.10 0.40 -0.12 -0.55 8.25 7.89 1aogB1 ILE 207 HA 0.09 0.03 0.39 -0.75 4.18 3.93 1aogB1 ILE 207 HB -0.39 0.05 0.14 -0.04 1.89 1.64 1aogB1 ILE 207 HG12 -0.15 -0.01 -0.23 -0.04 1.49 1.06 1aogB1 ILE 207 HG13 -0.23 0.22 0.02 -0.04 1.21 1.17 1aogB1 ILE 207 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.71 1aogB1 ILE 207 HD13 -0.74 -0.04 -0.14 -0.04 0.88 -0.08 1aogB1 PHE 208 H -0.02 0.63 -0.09 -0.55 8.34 8.31 1aogB1 PHE 208 HA 0.12 0.01 0.31 -0.75 4.62 4.31 1aogB1 PHE 208 HB2 0.06 0.07 0.07 -0.04 3.15 3.30 1aogB1 PHE 208 HB3 -0.00 0.01 -0.06 -0.04 3.06 2.96 1aogB1 PHE 208 HD2 -0.07 0.01 -0.15 -0.04 7.28 7.03 1aogB1 PHE 208 HE2 -0.06 -0.03 -0.09 -0.04 7.38 7.17 1aogB1 PHE 208 HZ -0.12 -0.07 -0.05 -0.04 7.32 7.04 1aogB1 ASN 209 H 0.18 0.51 -0.20 -0.55 8.53 8.47 1aogB1 ASN 209 HA 0.11 0.00 0.32 -0.75 4.76 4.44 1aogB1 ASN 209 HB2 0.08 0.00 0.09 -0.04 2.88 3.01 1aogB1 ASN 209 HB3 0.07 0.08 0.10 -0.04 2.79 3.00 1aogB1 ASN 209 HD21 0.02 0.49 0.10 -0.04 7.03 7.60 1aogB1 ASN 209 HD22 0.03 -0.13 -0.03 -0.04 7.74 7.57 1aogB1 ALA 210 H 0.16 0.29 -0.38 -0.55 8.40 7.92 1aogB1 ALA 210 HA 0.00 0.11 0.56 -0.75 4.34 4.26 1aogB1 ALA 210 HB3 0.01 -0.01 0.15 -0.04 1.41 1.52 1aogB1 TYR 211 H 0.39 0.32 -0.09 -0.55 8.29 8.36 1aogB1 TYR 211 HA 0.15 0.13 0.81 -0.75 4.56 4.90 1aogB1 TYR 211 HB2 0.41 0.08 0.06 -0.04 3.06 3.56 1aogB1 TYR 211 HB3 0.40 -0.12 0.12 -0.04 2.98 3.34 1aogB1 TYR 211 HD2 0.27 0.11 -0.09 -0.04 7.15 7.40 1aogB1 TYR 211 HE2 0.09 -0.07 -0.20 -0.04 6.85 6.62 1aogB1 LYS 212 H 0.12 0.23 -0.45 -0.55 8.42 7.77 1aogB1 LYS 212 HA 0.02 0.05 0.41 -0.75 4.32 4.05 1aogB1 LYS 212 HB2 0.02 -0.07 0.05 -0.04 1.87 1.83 1aogB1 LYS 212 HB3 0.07 0.11 0.02 -0.04 1.79 1.95 1aogB1 LYS 212 HG2 0.05 0.15 -0.00 -0.04 1.46 1.61 1aogB1 LYS 212 HG3 0.03 0.13 -0.19 -0.04 1.46 1.39 1aogB1 LYS 212 HD2 0.03 -0.17 -0.38 -0.04 1.69 1.12 1aogB1 LYS 212 HD3 0.06 -0.08 -0.06 -0.04 1.68 1.56 1aogB1 LYS 212 HE2 0.02 0.01 -0.04 -0.04 2.99 2.95 1aogB1 LYS 212 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1aogB1 PRO 213 HA 0.03 0.08 0.52 -0.51 4.44 4.56 1aogB1 PRO 213 HB2 -0.00 -0.10 -0.04 -0.04 2.28 2.09 1aogB1 PRO 213 HB3 0.01 -0.04 0.14 -0.04 2.02 2.09 1aogB1 PRO 213 HG2 -0.03 -0.04 -0.03 -0.04 2.03 1.88 1aogB1 PRO 213 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1aogB1 PRO 213 HD2 -0.02 0.06 0.18 -0.04 3.68 3.85 1aogB1 PRO 213 HD3 -0.04 0.24 0.07 -0.04 3.65 3.89 1aogB1 LYS 214 H 0.02 0.07 0.16 -0.55 8.42 8.11 1aogB1 LYS 214 HA 0.02 0.15 0.33 -0.75 4.32 4.06 1aogB1 LYS 214 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 1aogB1 LYS 214 HB3 0.02 0.03 0.17 -0.04 1.79 1.96 1aogB1 LYS 214 HG2 0.01 -0.05 0.13 -0.04 1.46 1.51 1aogB1 LYS 214 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1aogB1 LYS 214 HD2 0.01 0.02 0.05 -0.04 1.69 1.74 1aogB1 LYS 214 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 1aogB1 LYS 214 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1aogB1 LYS 214 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 1aogB1 ASP 215 H 0.00 0.00 -0.20 -0.55 8.40 7.66 1aogB1 ASP 215 HA 0.00 0.27 0.91 -0.75 4.63 5.06 1aogB1 ASP 215 HB2 -0.01 -0.07 0.09 -0.04 2.71 2.68 1aogB1 ASP 215 HB3 -0.01 0.00 0.18 -0.04 2.70 2.83 1aogB1 GLY 216 H 0.01 0.50 -0.42 -0.55 8.43 7.97 1aogB1 GLY 216 HA2 -0.00 0.07 0.65 -0.51 4.01 4.22 1aogB1 GLY 216 HA3 0.00 0.05 0.31 -0.51 4.01 3.87 1aogB1 GLN 217 H 0.02 0.62 0.43 -0.55 8.47 8.99 1aogB1 GLN 217 HA 0.03 0.19 0.73 -0.75 4.36 4.55 1aogB1 GLN 217 HB2 0.02 0.10 -0.15 -0.04 2.15 2.08 1aogB1 GLN 217 HB3 0.05 -0.12 0.07 -0.04 2.02 1.97 1aogB1 GLN 217 HG2 0.04 -0.09 -0.04 -0.04 2.40 2.27 1aogB1 GLN 217 HG3 0.08 -0.04 -0.26 -0.04 2.39 2.13 1aogB1 GLN 217 HE21 0.02 0.33 0.19 -0.04 6.97 7.47 1aogB1 GLN 217 HE22 0.04 0.24 0.27 -0.04 7.69 8.20 1aogB1 VAL 218 H 0.05 0.35 0.24 -0.55 8.24 8.32 1aogB1 VAL 218 HA 0.04 0.14 0.93 -0.75 4.13 4.49 1aogB1 VAL 218 HB 0.07 0.02 0.14 -0.04 2.12 2.31 1aogB1 VAL 218 HG13 0.11 -0.01 -0.06 -0.04 0.97 0.97 1aogB1 VAL 218 HG23 0.10 0.01 -0.25 -0.04 0.95 0.77 1aogB1 THR 219 H 0.02 0.67 0.37 -0.55 8.28 8.79 1aogB1 THR 219 HA 0.05 0.30 0.96 -0.75 4.39 4.94 1aogB1 THR 219 HB 0.01 -0.09 0.10 -0.04 4.32 4.30 1aogB1 THR 219 HG23 0.09 -0.01 -0.17 -0.04 1.22 1.09 1aogB1 LEU 220 H 0.02 0.81 0.37 -0.55 8.37 9.02 1aogB1 LEU 220 HA 0.00 0.23 1.03 -0.75 4.35 4.86 1aogB1 LEU 220 HB2 0.03 -0.00 -0.07 -0.04 1.64 1.55 1aogB1 LEU 220 HB3 0.02 -0.03 0.09 -0.04 1.64 1.69 1aogB1 LEU 220 HG 0.02 0.09 -0.04 -0.04 1.64 1.67 1aogB1 LEU 220 HD13 0.00 -0.02 -0.18 -0.04 0.93 0.69 1aogB1 LEU 220 HD23 0.03 -0.03 -0.30 -0.04 0.89 0.54 1aogB1 CYS 221 H 0.03 0.54 0.39 -0.55 8.50 8.91 1aogB1 CYS 221 HA 0.04 0.34 1.17 -0.75 4.58 5.37 1aogB1 CYS 221 HB2 0.02 0.11 0.01 -0.04 2.97 3.07 1aogB1 CYS 221 HB3 0.04 -0.03 -0.15 -0.04 2.97 2.79 1aogB1 TYR 222 H 0.10 0.70 0.38 -0.55 8.29 8.92 1aogB1 TYR 222 HA 0.02 -0.03 0.76 -0.75 4.56 4.56 1aogB1 TYR 222 HB2 0.01 0.11 -0.40 -0.04 3.06 2.74 1aogB1 TYR 222 HB3 0.01 0.07 -0.09 -0.04 2.98 2.92 1aogB1 TYR 222 HD2 0.02 0.04 -0.22 -0.04 7.15 6.95 1aogB1 TYR 222 HE2 0.03 0.10 -0.01 -0.04 6.85 6.93 1aogB1 ARG 223 H -0.27 0.06 0.14 -0.55 8.46 7.83 1aogB1 ARG 223 HA -0.15 0.13 0.41 -0.75 4.34 3.98 1aogB1 ARG 223 HB2 -0.11 0.05 -0.02 -0.04 1.90 1.78 1aogB1 ARG 223 HB3 -0.07 0.03 0.00 -0.04 1.80 1.72 1aogB1 ARG 223 HG2 -0.14 -0.10 0.08 -0.04 1.67 1.47 1aogB1 ARG 223 HG3 -0.26 0.00 -0.17 -0.04 1.67 1.20 1aogB1 ARG 223 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1aogB1 ARG 223 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1aogB1 GLY 224 H -2.01 -0.07 -0.13 -0.55 8.43 5.67 1aogB1 GLY 224 HA2 -0.24 0.22 0.64 -0.51 4.01 4.11 1aogB1 GLY 224 HA3 -0.42 -0.03 0.30 -0.51 4.01 3.35 1aogB1 GLU 225 H 0.03 0.12 0.11 -0.55 8.60 8.31 1aogB1 GLU 225 HA 0.00 0.23 0.64 -0.75 4.29 4.40 1aogB1 GLU 225 HB2 0.02 0.05 0.07 -0.04 2.09 2.19 1aogB1 GLU 225 HB3 -0.00 0.06 0.00 -0.04 1.99 2.01 1aogB1 GLU 225 HG2 0.03 -0.11 0.11 -0.04 2.34 2.34 1aogB1 GLU 225 HG3 0.04 0.01 -0.03 -0.04 2.34 2.32 1aogB1 MET 226 H 0.28 0.16 -0.12 -0.55 8.47 8.24 1aogB1 MET 226 HA 0.11 0.13 0.56 -0.75 4.52 4.57 1aogB1 MET 226 HB2 0.07 0.08 -0.32 -0.04 2.15 1.94 1aogB1 MET 226 HB3 0.10 -0.07 -0.08 -0.04 2.03 1.93 1aogB1 MET 226 HG2 0.05 0.10 -0.16 -0.04 2.63 2.57 1aogB1 MET 226 HG3 0.04 -0.01 0.02 -0.04 2.56 2.58 1aogB1 MET 226 HE3 0.08 -0.02 -0.07 -0.04 2.10 2.05 1aogB1 ILE 227 H 0.04 0.17 0.02 -0.55 8.25 7.94 1aogB1 ILE 227 HA -0.37 -0.05 0.49 -0.75 4.18 3.49 1aogB1 ILE 227 HB -0.14 0.05 0.06 -0.04 1.89 1.81 1aogB1 ILE 227 HG12 -0.02 0.01 0.02 -0.04 1.49 1.45 1aogB1 ILE 227 HG13 -0.07 -0.02 -0.22 -0.04 1.21 0.87 1aogB1 ILE 227 HG23 -0.04 0.01 -0.03 -0.04 0.93 0.83 1aogB1 ILE 227 HD13 -0.06 0.01 -0.14 -0.04 0.88 0.65 1aogB1 LEU 228 H -0.27 0.57 0.28 -0.55 8.37 8.40 1aogB1 LEU 228 HA -0.06 0.02 0.35 -0.75 4.35 3.91 1aogB1 LEU 228 HB2 -0.13 0.14 -0.25 -0.04 1.64 1.36 1aogB1 LEU 228 HB3 -0.32 -0.08 0.04 -0.04 1.64 1.25 1aogB1 LEU 228 HG -0.21 0.03 -0.16 -0.04 1.64 1.27 1aogB1 LEU 228 HD13 -0.42 0.00 -0.15 -0.04 0.93 0.31 1aogB1 LEU 228 HD23 -0.42 -0.01 -0.08 -0.04 0.89 0.35 1aogB1 ARG 229 H -0.04 0.03 -0.02 -0.55 8.46 7.88 1aogB1 ARG 229 HA 0.11 0.04 0.50 -0.75 4.34 4.23 1aogB1 ARG 229 HB2 0.14 0.04 0.09 -0.04 1.90 2.12 1aogB1 ARG 229 HB3 0.11 -0.05 0.12 -0.04 1.80 1.95 1aogB1 ARG 229 HG2 0.10 -0.04 -0.02 -0.04 1.67 1.67 1aogB1 ARG 229 HG3 0.09 0.04 -0.09 -0.04 1.67 1.67 1aogB1 ARG 229 HD2 0.11 0.04 0.00 -0.04 3.22 3.33 1aogB1 ARG 229 HD3 0.21 -0.04 0.02 -0.04 3.22 3.37 1aogB1 GLY 230 H 0.08 0.18 0.18 -0.55 8.43 8.32 1aogB1 GLY 230 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 1aogB1 GLY 230 HA3 -0.04 0.15 0.59 -0.51 4.01 4.20 1aogB1 PHE 231 H 0.30 0.47 -0.18 -0.55 8.34 8.37 1aogB1 PHE 231 HA -0.05 0.16 0.83 -0.75 4.62 4.81 1aogB1 PHE 231 HB2 -0.03 0.26 0.02 -0.04 3.15 3.36 1aogB1 PHE 231 HB3 -0.05 -0.09 0.03 -0.04 3.06 2.91 1aogB1 PHE 231 HD2 -0.02 0.06 -0.25 -0.04 7.28 7.03 1aogB1 PHE 231 HE2 -0.01 -0.03 -0.15 -0.04 7.38 7.15 1aogB1 PHE 231 HZ -0.04 -0.03 -0.12 -0.04 7.32 7.09 1aogB1 ASP 232 H -0.02 0.16 0.08 -0.55 8.40 8.08 1aogB1 ASP 232 HA -0.11 -0.02 0.49 -0.75 4.63 4.24 1aogB1 ASP 232 HB2 -0.61 0.12 0.09 -0.04 2.71 2.27 1aogB1 ASP 232 HB3 -0.11 0.02 0.11 -0.04 2.70 2.68 1aogB1 HIS 233 H 0.08 0.12 0.18 -0.55 8.41 8.24 1aogB1 HIS 233 HA 0.03 0.15 0.22 -0.75 4.63 4.27 1aogB1 HIS 233 HB2 0.03 0.08 0.04 -0.04 3.26 3.38 1aogB1 HIS 233 HB3 0.03 0.04 0.11 -0.04 3.20 3.33 1aogB1 HIS 233 HD2 0.06 -0.08 0.05 -0.04 6.97 6.95 1aogB1 HIS 233 HE1 0.06 0.07 -0.07 -0.04 7.75 7.77 1aogB1 THR 234 H -0.52 0.05 -0.19 -0.55 8.28 7.07 1aogB1 THR 234 HA -0.05 0.13 0.42 -0.75 4.39 4.15 1aogB1 THR 234 HB -0.11 -0.03 -0.04 -0.04 4.32 4.10 1aogB1 THR 234 HG23 -0.02 0.03 -0.11 -0.04 1.22 1.08 1aogB1 LEU 235 H -0.08 0.03 -0.29 -0.55 8.37 7.49 1aogB1 LEU 235 HA -0.05 0.08 0.29 -0.75 4.35 3.92 1aogB1 LEU 235 HB2 -0.01 0.01 0.06 -0.04 1.64 1.67 1aogB1 LEU 235 HB3 -0.02 0.03 -0.11 -0.04 1.64 1.50 1aogB1 LEU 235 HG -0.06 0.07 -0.19 -0.04 1.64 1.42 1aogB1 LEU 235 HD13 -0.02 -0.00 -0.24 -0.04 0.93 0.63 1aogB1 LEU 235 HD23 0.08 -0.03 -0.10 -0.04 0.89 0.80 1aogB1 ARG 236 H 0.01 0.43 -0.25 -0.55 8.46 8.10 1aogB1 ARG 236 HA -0.03 0.01 0.23 -0.75 4.34 3.80 1aogB1 ARG 236 HB2 0.06 0.02 0.05 -0.04 1.90 1.99 1aogB1 ARG 236 HB3 0.03 0.04 -0.08 -0.04 1.80 1.75 1aogB1 ARG 236 HG2 0.03 0.09 -0.07 -0.04 1.67 1.69 1aogB1 ARG 236 HG3 0.07 -0.00 -0.25 -0.04 1.67 1.45 1aogB1 ARG 236 HD2 0.12 0.09 -0.23 -0.04 3.22 3.16 1aogB1 ARG 236 HD3 0.11 -0.16 -0.22 -0.04 3.22 2.91 1aogB1 GLU 237 H 0.03 0.52 -0.18 -0.55 8.60 8.41 1aogB1 GLU 237 HA 0.02 0.03 0.38 -0.75 4.29 3.97 1aogB1 GLU 237 HB2 0.03 0.07 0.17 -0.04 2.09 2.33 1aogB1 GLU 237 HB3 0.03 -0.00 -0.06 -0.04 1.99 1.91 1aogB1 GLU 237 HG2 0.05 -0.01 0.01 -0.04 2.34 2.36 1aogB1 GLU 237 HG3 0.09 0.05 0.07 -0.04 2.34 2.50 1aogB1 GLU 238 H -0.01 0.60 -0.08 -0.55 8.60 8.56 1aogB1 GLU 238 HA -0.00 0.06 0.55 -0.75 4.29 4.15 1aogB1 GLU 238 HB2 -0.04 0.07 0.10 -0.04 2.09 2.18 1aogB1 GLU 238 HB3 -0.04 0.03 -0.07 -0.04 1.99 1.87 1aogB1 GLU 238 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.28 1aogB1 GLU 238 HG3 -0.02 -0.04 -0.08 -0.04 2.34 2.16 1aogB1 LEU 239 H -0.04 0.66 -0.09 -0.55 8.37 8.35 1aogB1 LEU 239 HA -0.04 0.07 0.41 -0.75 4.35 4.04 1aogB1 LEU 239 HB2 -0.08 0.01 0.04 -0.04 1.64 1.57 1aogB1 LEU 239 HB3 -0.06 0.04 0.05 -0.04 1.64 1.62 1aogB1 LEU 239 HG -0.05 -0.02 -0.20 -0.04 1.64 1.32 1aogB1 LEU 239 HD13 -0.06 0.00 -0.08 -0.04 0.93 0.75 1aogB1 LEU 239 HD23 -0.12 -0.04 -0.13 -0.04 0.89 0.56 1aogB1 THR 240 H -0.02 0.48 -0.25 -0.55 8.28 7.94 1aogB1 THR 240 HA -0.01 -0.03 0.35 -0.75 4.39 3.94 1aogB1 THR 240 HB 0.00 0.21 0.19 -0.04 4.32 4.69 1aogB1 THR 240 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.13 1aogB1 LYS 241 H -0.00 0.37 -0.20 -0.55 8.42 8.03 1aogB1 LYS 241 HA -0.01 0.01 0.37 -0.75 4.32 3.93 1aogB1 LYS 241 HB2 0.01 0.12 0.17 -0.04 1.87 2.13 1aogB1 LYS 241 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 1aogB1 LYS 241 HG2 0.00 -0.03 0.05 -0.04 1.46 1.45 1aogB1 LYS 241 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 1aogB1 LYS 241 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 1aogB1 LYS 241 HD3 0.01 0.10 -0.02 -0.04 1.68 1.72 1aogB1 LYS 241 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 1aogB1 LYS 241 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1aogB1 GLN 242 H 0.01 0.41 -0.18 -0.55 8.47 8.16 1aogB1 GLN 242 HA 0.10 0.06 0.60 -0.75 4.36 4.36 1aogB1 GLN 242 HB2 0.02 0.04 0.18 -0.04 2.15 2.35 1aogB1 GLN 242 HB3 0.11 -0.02 0.07 -0.04 2.02 2.13 1aogB1 GLN 242 HG2 0.21 0.06 0.01 -0.04 2.40 2.64 1aogB1 GLN 242 HG3 0.05 0.08 0.08 -0.04 2.39 2.56 1aogB1 GLN 242 HE21 -0.07 0.34 0.09 -0.04 6.97 7.29 1aogB1 GLN 242 HE22 -0.02 -0.03 0.05 -0.04 7.69 7.65 1aogB1 LEU 243 H -0.01 0.65 -0.00 -0.55 8.37 8.46 1aogB1 LEU 243 HA 0.00 0.10 0.46 -0.75 4.35 4.16 1aogB1 LEU 243 HB2 -0.01 0.07 0.13 -0.04 1.64 1.79 1aogB1 LEU 243 HB3 -0.00 -0.05 -0.04 -0.04 1.64 1.50 1aogB1 LEU 243 HG -0.02 0.11 -0.02 -0.04 1.64 1.67 1aogB1 LEU 243 HD13 -0.02 -0.05 -0.11 -0.04 0.93 0.71 1aogB1 LEU 243 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.81 1aogB1 THR 244 H -0.03 0.57 -0.03 -0.55 8.28 8.25 1aogB1 THR 244 HA -0.03 0.31 0.49 -0.75 4.39 4.41 1aogB1 THR 244 HB -0.03 -0.04 0.08 -0.04 4.32 4.29 1aogB1 THR 244 HG23 -0.01 0.02 0.09 -0.04 1.22 1.27 1aogB1 ALA 245 H -0.11 0.41 -0.29 -0.55 8.40 7.87 1aogB1 ALA 245 HA -0.22 -0.01 0.46 -0.75 4.34 3.82 1aogB1 ALA 245 HB3 -0.59 0.01 0.16 -0.04 1.41 0.95 1aogB1 ASN 246 H -0.09 0.35 -0.46 -0.55 8.53 7.77 1aogB1 ASN 246 HA -0.08 0.12 0.73 -0.75 4.76 4.78 1aogB1 ASN 246 HB2 0.03 0.04 0.08 -0.04 2.88 2.99 1aogB1 ASN 246 HB3 0.00 -0.00 0.12 -0.04 2.79 2.87 1aogB1 ASN 246 HD21 0.03 -0.04 -0.01 -0.04 7.03 6.96 1aogB1 ASN 246 HD22 0.03 -0.01 0.02 -0.04 7.74 7.73 1aogB1 GLY 247 H -0.07 0.42 -0.50 -0.55 8.43 7.74 1aogB1 GLY 247 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.73 1aogB1 GLY 247 HA3 -0.01 0.09 0.45 -0.51 4.01 4.03 1aogB1 ILE 248 H -0.01 0.39 -0.09 -0.55 8.25 7.99 1aogB1 ILE 248 HA 0.03 0.15 0.80 -0.75 4.18 4.40 1aogB1 ILE 248 HB 0.01 -0.00 -0.12 -0.04 1.89 1.73 1aogB1 ILE 248 HG12 0.05 -0.01 -0.08 -0.04 1.49 1.41 1aogB1 ILE 248 HG13 0.02 0.12 -0.19 -0.04 1.21 1.12 1aogB1 ILE 248 HG23 0.03 -0.05 -0.30 -0.04 0.93 0.56 1aogB1 ILE 248 HD13 0.03 -0.03 -0.17 -0.04 0.88 0.67 1aogB1 GLN 249 H 0.03 0.69 0.38 -0.55 8.47 9.03 1aogB1 GLN 249 HA 0.01 0.17 0.82 -0.75 4.36 4.60 1aogB1 GLN 249 HB2 0.04 -0.10 0.22 -0.04 2.15 2.28 1aogB1 GLN 249 HB3 0.02 -0.03 -0.08 -0.04 2.02 1.88 1aogB1 GLN 249 HG2 0.01 0.02 0.00 -0.04 2.40 2.39 1aogB1 GLN 249 HG3 0.03 0.09 0.04 -0.04 2.39 2.52 1aogB1 GLN 249 HE21 0.02 -0.05 -0.07 -0.04 6.97 6.83 1aogB1 GLN 249 HE22 0.01 0.03 -0.06 -0.04 7.69 7.62 1aogB1 ILE 250 H 0.00 0.25 0.15 -0.55 8.25 8.10 1aogB1 ILE 250 HA 0.02 0.23 0.94 -0.75 4.18 4.61 1aogB1 ILE 250 HB 0.01 0.01 0.11 -0.04 1.89 1.97 1aogB1 ILE 250 HG12 0.01 -0.01 -0.20 -0.04 1.49 1.25 1aogB1 ILE 250 HG13 0.00 0.09 -0.43 -0.04 1.21 0.84 1aogB1 ILE 250 HG23 0.03 -0.04 -0.21 -0.04 0.93 0.68 1aogB1 ILE 250 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 1aogB1 LEU 251 H 0.00 0.77 0.30 -0.55 8.37 8.89 1aogB1 LEU 251 HA -0.04 0.16 0.86 -0.75 4.35 4.57 1aogB1 LEU 251 HB2 -0.09 -0.07 0.17 -0.04 1.64 1.61 1aogB1 LEU 251 HB3 -0.17 0.03 0.00 -0.04 1.64 1.46 1aogB1 LEU 251 HG -0.03 0.01 -0.22 -0.04 1.64 1.37 1aogB1 LEU 251 HD13 -0.21 -0.01 -0.14 -0.04 0.93 0.53 1aogB1 LEU 251 HD23 -0.08 0.03 -0.10 -0.04 0.89 0.71 1aogB1 THR 252 H -0.01 0.20 0.06 -0.55 8.28 7.97 1aogB1 THR 252 HA 0.03 0.12 0.91 -0.75 4.39 4.69 1aogB1 THR 252 HB 0.03 0.09 0.02 -0.04 4.32 4.41 1aogB1 THR 252 HG23 0.12 -0.03 -0.28 -0.04 1.22 1.00 1aogB1 LYS 253 H -0.10 0.51 0.04 -0.55 8.42 8.31 1aogB1 LYS 253 HA -0.10 0.22 0.24 -0.75 4.32 3.92 1aogB1 LYS 253 HB2 -0.04 0.13 -0.19 -0.04 1.87 1.73 1aogB1 LYS 253 HB3 -0.04 -0.05 0.20 -0.04 1.79 1.86 1aogB1 LYS 253 HG2 -0.06 0.03 -0.08 -0.04 1.46 1.30 1aogB1 LYS 253 HG3 -0.04 -0.05 -0.24 -0.04 1.46 1.09 1aogB1 LYS 253 HD2 -0.02 0.03 -0.06 -0.04 1.69 1.59 1aogB1 LYS 253 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 1aogB1 LYS 253 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.86 1aogB1 LYS 253 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.87 1aogB1 GLU 254 H -0.06 0.51 -0.26 -0.55 8.60 8.24 1aogB1 GLU 254 HA -0.02 0.10 0.79 -0.75 4.29 4.41 1aogB1 GLU 254 HB2 -0.14 0.05 -0.18 -0.04 2.09 1.78 1aogB1 GLU 254 HB3 -0.33 -0.09 -0.17 -0.04 1.99 1.36 1aogB1 GLU 254 HG2 -0.13 0.27 -0.50 -0.04 2.34 1.94 1aogB1 GLU 254 HG3 -0.29 -0.04 -0.17 -0.04 2.34 1.80 1aogB1 ASN 255 H 0.19 0.17 0.06 -0.55 8.53 8.40 1aogB1 ASN 255 HA 0.13 0.15 0.62 -0.75 4.76 4.90 1aogB1 ASN 255 HB2 0.02 -0.02 -0.30 -0.04 2.88 2.54 1aogB1 ASN 255 HB3 0.05 -0.02 -0.01 -0.04 2.79 2.77 1aogB1 ASN 255 HD21 0.03 -0.00 -0.05 -0.04 7.03 6.97 1aogB1 ASN 255 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.63 1aogB1 PRO 256 HA -0.22 0.03 0.55 -0.51 4.44 4.29 1aogB1 PRO 256 HB2 -0.07 0.03 -0.10 -0.04 2.28 2.09 1aogB1 PRO 256 HB3 -0.23 0.09 -0.11 -0.04 2.02 1.74 1aogB1 PRO 256 HG2 -0.04 0.03 -0.07 -0.04 2.03 1.92 1aogB1 PRO 256 HG3 -0.06 0.05 -0.12 -0.04 2.03 1.86 1aogB1 PRO 256 HD2 0.04 0.10 0.11 -0.04 3.68 3.89 1aogB1 PRO 256 HD3 0.16 0.13 0.03 -0.04 3.65 3.93 1aogB1 ALA 257 H -0.10 0.68 0.47 -0.55 8.40 8.90 1aogB1 ALA 257 HA -0.01 0.10 0.70 -0.75 4.34 4.37 1aogB1 ALA 257 HB3 -0.00 -0.01 -0.11 -0.04 1.41 1.25 1aogB1 LYS 258 H -0.09 0.45 0.32 -0.55 8.42 8.55 1aogB1 LYS 258 HA -0.03 0.27 0.63 -0.75 4.32 4.44 1aogB1 LYS 258 HB2 -0.01 0.03 -0.00 -0.04 1.87 1.84 1aogB1 LYS 258 HB3 -0.02 0.06 -0.01 -0.04 1.79 1.78 1aogB1 LYS 258 HG2 -0.02 -0.01 -0.13 -0.04 1.46 1.26 1aogB1 LYS 258 HG3 -0.04 -0.11 -0.04 -0.04 1.46 1.23 1aogB1 LYS 258 HD2 -0.01 -0.00 -0.19 -0.04 1.69 1.44 1aogB1 LYS 258 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.55 1aogB1 LYS 258 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.88 1aogB1 LYS 258 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.82 1aogB1 VAL 259 H -0.00 0.73 0.26 -0.55 8.24 8.68 1aogB1 VAL 259 HA -0.02 0.28 0.93 -0.75 4.13 4.55 1aogB1 VAL 259 HB 0.05 -0.01 0.01 -0.04 2.12 2.12 1aogB1 VAL 259 HG13 0.06 -0.00 -0.25 -0.04 0.97 0.73 1aogB1 VAL 259 HG23 -0.05 -0.02 -0.29 -0.04 0.95 0.55 1aogB1 GLU 260 H -0.01 0.61 0.28 -0.55 8.60 8.93 1aogB1 GLU 260 HA 0.06 0.14 0.91 -0.75 4.29 4.65 1aogB1 GLU 260 HB2 -0.01 0.06 0.03 -0.04 2.09 2.12 1aogB1 GLU 260 HB3 0.01 0.00 -0.13 -0.04 1.99 1.84 1aogB1 GLU 260 HG2 -0.02 0.02 0.03 -0.04 2.34 2.33 1aogB1 GLU 260 HG3 -0.03 0.00 -0.14 -0.04 2.34 2.13 1aogB1 LEU 261 H -0.32 0.12 0.14 -0.55 8.37 7.76 1aogB1 LEU 261 HA -0.17 0.12 1.07 -0.75 4.35 4.61 1aogB1 LEU 261 HB2 -0.18 0.19 0.07 -0.04 1.64 1.68 1aogB1 LEU 261 HB3 -0.42 0.01 0.05 -0.04 1.64 1.24 1aogB1 LEU 261 HG -0.63 -0.10 0.10 -0.04 1.64 0.96 1aogB1 LEU 261 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.77 1aogB1 LEU 261 HD23 -0.14 0.02 0.02 -0.04 0.89 0.74 1aogB1 ASN 262 H -0.08 0.52 0.19 -0.55 8.53 8.60 1aogB1 ASN 262 HA -0.05 0.11 0.60 -0.75 4.76 4.67 1aogB1 ASN 262 HB2 -0.05 -0.03 -0.10 -0.04 2.88 2.65 1aogB1 ASN 262 HB3 -0.04 -0.15 0.07 -0.04 2.79 2.63 1aogB1 ASN 262 HD21 -0.04 0.03 -0.07 -0.04 7.03 6.90 1aogB1 ASN 262 HD22 -0.04 -0.03 -0.00 -0.04 7.74 7.63 1aogB1 ALA 263 H -0.04 0.13 0.12 -0.55 8.40 8.06 1aogB1 ALA 263 HA -0.03 0.13 0.29 -0.75 4.34 3.98 1aogB1 ALA 263 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 1aogB1 ASP 264 H -0.03 0.01 -0.16 -0.55 8.40 7.67 1aogB1 ASP 264 HA -0.02 0.09 0.26 -0.75 4.63 4.21 1aogB1 ASP 264 HB2 -0.04 -0.26 -0.07 -0.04 2.71 2.30 1aogB1 ASP 264 HB3 -0.03 0.08 0.06 -0.04 2.70 2.78 1aogB1 GLY 265 H -0.05 0.38 -0.50 -0.55 8.43 7.71 1aogB1 GLY 265 HA2 -0.05 0.05 0.32 -0.51 4.01 3.82 1aogB1 GLY 265 HA3 -0.03 0.16 0.83 -0.51 4.01 4.45 1aogB1 SER 266 H -0.04 -0.14 -0.22 -0.55 8.46 7.51 1aogB1 SER 266 HA -0.03 0.20 0.62 -0.75 4.49 4.52 1aogB1 SER 266 HB2 -0.05 0.09 0.05 -0.04 3.95 4.00 1aogB1 SER 266 HB3 -0.04 0.03 0.02 -0.04 3.93 3.89 1aogB1 LYS 267 H -0.01 0.71 0.34 -0.55 8.42 8.90 1aogB1 LYS 267 HA -0.07 0.15 0.93 -0.75 4.32 4.57 1aogB1 LYS 267 HB2 0.04 0.01 -0.04 -0.04 1.87 1.84 1aogB1 LYS 267 HB3 0.03 -0.02 -0.21 -0.04 1.79 1.55 1aogB1 LYS 267 HG2 0.02 0.03 -0.16 -0.04 1.46 1.31 1aogB1 LYS 267 HG3 -0.07 -0.05 -0.22 -0.04 1.46 1.08 1aogB1 LYS 267 HD2 -0.05 -0.01 -0.07 -0.04 1.69 1.52 1aogB1 LYS 267 HD3 -0.08 0.07 -0.51 -0.04 1.68 1.12 1aogB1 LYS 267 HE2 -0.01 -0.09 -0.21 -0.04 2.99 2.64 1aogB1 LYS 267 HE3 -0.00 -0.08 -0.14 -0.04 2.99 2.73 1aogB1 SER 268 H -0.05 0.73 0.34 -0.55 8.46 8.93 1aogB1 SER 268 HA -0.05 0.14 0.85 -0.75 4.49 4.67 1aogB1 SER 268 HB2 -0.04 -0.03 0.05 -0.04 3.95 3.89 1aogB1 SER 268 HB3 -0.04 -0.03 0.03 -0.04 3.93 3.85 1aogB1 VAL 269 H -0.02 0.74 0.34 -0.55 8.24 8.75 1aogB1 VAL 269 HA -0.10 0.28 1.09 -0.75 4.13 4.64 1aogB1 VAL 269 HB -0.00 0.00 0.06 -0.04 2.12 2.14 1aogB1 VAL 269 HG13 -0.59 -0.01 -0.25 -0.04 0.97 0.08 1aogB1 VAL 269 HG23 0.09 0.00 -0.22 -0.04 0.95 0.77 1aogB1 THR 270 H -0.15 0.67 0.28 -0.55 8.28 8.53 1aogB1 THR 270 HA -0.03 0.30 1.02 -0.75 4.39 4.93 1aogB1 THR 270 HB -0.04 -0.09 0.11 -0.04 4.32 4.25 1aogB1 THR 270 HG23 0.02 0.06 -0.08 -0.04 1.22 1.18 1aogB1 PHE 271 H 0.17 0.84 0.19 -0.55 8.34 8.99 1aogB1 PHE 271 HA 0.02 0.05 0.71 -0.75 4.62 4.65 1aogB1 PHE 271 HB2 0.02 0.01 0.05 -0.04 3.15 3.20 1aogB1 PHE 271 HB3 0.02 -0.11 0.03 -0.04 3.06 2.95 1aogB1 PHE 271 HD2 0.04 -0.00 -0.47 -0.04 7.28 6.80 1aogB1 PHE 271 HE2 0.10 0.01 -0.26 -0.04 7.38 7.18 1aogB1 PHE 271 HZ 0.17 0.02 -0.21 -0.04 7.32 7.26 1aogB1 GLU 272 H 0.15 0.63 0.27 -0.55 8.60 9.12 1aogB1 GLU 272 HA 0.05 0.08 0.38 -0.75 4.29 4.05 1aogB1 GLU 272 HB2 0.06 -0.05 0.14 -0.04 2.09 2.20 1aogB1 GLU 272 HB3 0.04 0.03 0.04 -0.04 1.99 2.06 1aogB1 GLU 272 HG2 0.03 0.00 0.01 -0.04 2.34 2.34 1aogB1 GLU 272 HG3 0.05 0.13 -0.09 -0.04 2.34 2.39 1aogB1 SER 273 H 0.12 -0.01 -0.31 -0.55 8.46 7.72 1aogB1 SER 273 HA 0.03 0.13 0.35 -0.75 4.49 4.25 1aogB1 SER 273 HB2 0.01 0.06 0.09 -0.04 3.95 4.06 1aogB1 SER 273 HB3 0.02 0.08 0.09 -0.04 3.93 4.08 1aogB1 GLY 274 H 0.09 0.56 -0.48 -0.55 8.43 8.06 1aogB1 GLY 274 HA2 0.05 0.02 0.28 -0.51 4.01 3.86 1aogB1 GLY 274 HA3 0.04 0.17 0.79 -0.51 4.01 4.50 1aogB1 LYS 275 H 0.11 -0.05 -0.33 -0.55 8.42 7.59 1aogB1 LYS 275 HA 0.08 0.09 0.40 -0.75 4.32 4.13 1aogB1 LYS 275 HB2 0.15 -0.16 0.00 -0.04 1.87 1.82 1aogB1 LYS 275 HB3 0.10 0.08 -0.08 -0.04 1.79 1.85 1aogB1 LYS 275 HG2 0.01 0.03 -0.05 -0.04 1.46 1.40 1aogB1 LYS 275 HG3 -0.09 -0.00 -0.04 -0.04 1.46 1.29 1aogB1 LYS 275 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.59 1aogB1 LYS 275 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 1aogB1 LYS 275 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1aogB1 LYS 275 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 1aogB1 LYS 276 H 0.10 0.26 0.24 -0.55 8.42 8.46 1aogB1 LYS 276 HA 0.11 0.35 1.01 -0.75 4.32 5.03 1aogB1 LYS 276 HB2 0.04 0.11 -0.12 -0.04 1.87 1.86 1aogB1 LYS 276 HB3 0.03 -0.03 0.09 -0.04 1.79 1.83 1aogB1 LYS 276 HG2 -0.01 -0.05 -0.11 -0.04 1.46 1.25 1aogB1 LYS 276 HG3 -0.00 0.05 -0.09 -0.04 1.46 1.38 1aogB1 LYS 276 HD2 0.01 0.04 -0.07 -0.04 1.69 1.62 1aogB1 LYS 276 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 1aogB1 LYS 276 HE2 -0.02 -0.03 -0.14 -0.04 2.99 2.76 1aogB1 LYS 276 HE3 -0.01 0.00 -0.08 -0.04 2.99 2.86 1aogB1 MET 277 H 0.05 0.59 0.34 -0.55 8.47 8.90 1aogB1 MET 277 HA -0.08 0.12 0.70 -0.75 4.52 4.51 1aogB1 MET 277 HB2 0.34 -0.05 -0.10 -0.04 2.15 2.30 1aogB1 MET 277 HB3 -0.44 0.09 -0.06 -0.04 2.03 1.57 1aogB1 MET 277 HG2 -0.02 0.04 0.06 -0.04 2.63 2.66 1aogB1 MET 277 HG3 0.13 0.02 -0.36 -0.04 2.56 2.31 1aogB1 MET 277 HE3 0.03 0.02 -0.07 -0.04 2.10 2.04 1aogB1 ASP 278 H -0.33 0.19 0.18 -0.55 8.40 7.88 1aogB1 ASP 278 HA -0.20 0.32 1.22 -0.75 4.63 5.22 1aogB1 ASP 278 HB2 -0.19 -0.01 0.04 -0.04 2.71 2.51 1aogB1 ASP 278 HB3 -0.13 0.03 -0.02 -0.04 2.70 2.54 1aogB1 PHE 279 H -0.01 0.62 0.37 -0.55 8.34 8.76 1aogB1 PHE 279 HA -0.04 0.16 0.81 -0.75 4.62 4.79 1aogB1 PHE 279 HB2 -0.05 -0.01 -0.11 -0.04 3.15 2.94 1aogB1 PHE 279 HB3 -0.06 0.05 -0.02 -0.04 3.06 2.99 1aogB1 PHE 279 HD2 -0.03 -0.00 -0.29 -0.04 7.28 6.92 1aogB1 PHE 279 HE2 0.09 0.01 -0.20 -0.04 7.38 7.24 1aogB1 PHE 279 HZ 0.18 -0.02 -0.19 -0.04 7.32 7.26 1aogB1 ASP 280 H 0.07 0.60 0.39 -0.55 8.40 8.92 1aogB1 ASP 280 HA -0.01 0.09 0.96 -0.75 4.63 4.91 1aogB1 ASP 280 HB2 -0.06 -0.01 0.22 -0.04 2.71 2.82 1aogB1 ASP 280 HB3 -0.05 0.06 0.17 -0.04 2.70 2.84 1aogB1 LEU 281 H 0.01 0.28 0.21 -0.55 8.37 8.32 1aogB1 LEU 281 HA -0.07 0.20 0.71 -0.75 4.35 4.44 1aogB1 LEU 281 HB2 -0.16 0.04 -0.28 -0.04 1.64 1.20 1aogB1 LEU 281 HB3 -0.25 -0.08 0.08 -0.04 1.64 1.35 1aogB1 LEU 281 HG -0.25 0.05 -0.03 -0.04 1.64 1.36 1aogB1 LEU 281 HD13 -0.32 -0.02 -0.21 -0.04 0.93 0.34 1aogB1 LEU 281 HD23 -0.09 0.00 0.03 -0.04 0.89 0.80 1aogB1 VAL 282 H -0.08 0.34 0.14 -0.55 8.24 8.09 1aogB1 VAL 282 HA -0.20 0.23 0.98 -0.75 4.13 4.40 1aogB1 VAL 282 HB -0.05 0.05 0.09 -0.04 2.12 2.16 1aogB1 VAL 282 HG13 -0.13 -0.02 -0.18 -0.04 0.97 0.60 1aogB1 VAL 282 HG23 -0.04 -0.00 -0.28 -0.04 0.95 0.58 1aogB1 MET 283 H -0.15 0.75 0.32 -0.55 8.47 8.85 1aogB1 MET 283 HA -0.12 0.20 0.95 -0.75 4.52 4.80 1aogB1 MET 283 HB2 -0.13 0.04 -0.08 -0.04 2.15 1.94 1aogB1 MET 283 HB3 -0.08 -0.06 0.11 -0.04 2.03 1.96 1aogB1 MET 283 HG2 -0.18 -0.02 -0.41 -0.04 2.63 1.97 1aogB1 MET 283 HG3 -0.21 0.07 -0.36 -0.04 2.56 2.01 1aogB1 MET 283 HE3 -0.18 -0.03 -0.21 -0.04 2.10 1.64 1aogB1 MET 284 H -0.11 0.80 0.37 -0.55 8.47 8.99 1aogB1 MET 284 HA -0.06 0.10 0.93 -0.75 4.52 4.73 1aogB1 MET 284 HB2 -0.09 0.06 0.25 -0.04 2.15 2.33 1aogB1 MET 284 HB3 -0.07 -0.05 0.15 -0.04 2.03 2.02 1aogB1 MET 284 HG2 -0.07 0.02 -0.09 -0.04 2.63 2.45 1aogB1 MET 284 HG3 -0.07 0.04 0.04 -0.04 2.56 2.53 1aogB1 MET 284 HE3 -0.06 0.01 -0.14 -0.04 2.10 1.87 1aogB1 ALA 285 H -0.04 0.85 0.25 -0.55 8.40 8.91 1aogB1 ALA 285 HA -0.09 0.08 0.86 -0.75 4.34 4.43 1aogB1 ALA 285 HB3 -0.09 -0.02 -0.04 -0.04 1.41 1.23 1aogB1 ILE 286 H -0.02 0.22 -0.10 -0.55 8.25 7.81 1aogB1 ILE 286 HA 0.06 -0.01 0.64 -0.75 4.18 4.12 1aogB1 ILE 286 HB 0.04 0.16 0.16 -0.04 1.89 2.21 1aogB1 ILE 286 HG12 0.08 -0.07 0.00 -0.04 1.49 1.45 1aogB1 ILE 286 HG13 0.03 -0.00 -0.09 -0.04 1.21 1.10 1aogB1 ILE 286 HG23 0.16 -0.00 -0.08 -0.04 0.93 0.97 1aogB1 ILE 286 HD13 0.03 0.02 0.01 -0.04 0.88 0.89 1aogB1 GLY 287 H 0.03 0.25 0.15 -0.55 8.43 8.31 1aogB1 GLY 287 HA2 0.04 0.01 0.35 -0.51 4.01 3.90 1aogB1 GLY 287 HA3 0.07 0.16 0.43 -0.51 4.01 4.16 1aogB1 ARG 288 H 0.06 0.28 0.18 -0.55 8.46 8.43 1aogB1 ARG 288 HA 0.07 0.24 0.82 -0.75 4.34 4.72 1aogB1 ARG 288 HB2 0.09 -0.02 0.03 -0.04 1.90 1.95 1aogB1 ARG 288 HB3 0.10 -0.02 -0.14 -0.04 1.80 1.69 1aogB1 ARG 288 HG2 -0.01 0.06 -0.18 -0.04 1.67 1.50 1aogB1 ARG 288 HG3 0.01 -0.09 -0.37 -0.04 1.67 1.17 1aogB1 ARG 288 HD2 0.00 -0.00 -0.09 -0.04 3.22 3.09 1aogB1 ARG 288 HD3 0.09 -0.02 -0.08 -0.04 3.22 3.17 1aogB1 SER 289 H 0.16 0.65 0.24 -0.55 8.46 8.96 1aogB1 SER 289 HA 0.07 0.23 0.86 -0.75 4.49 4.89 1aogB1 SER 289 HB2 0.16 -0.00 -0.01 -0.04 3.95 4.06 1aogB1 SER 289 HB3 0.08 0.09 0.02 -0.04 3.93 4.08 1aogB1 PRO 290 HA 0.10 0.10 0.50 -0.51 4.44 4.63 1aogB1 PRO 290 HB2 0.06 0.16 0.02 -0.04 2.28 2.48 1aogB1 PRO 290 HB3 0.06 -0.02 0.14 -0.04 2.02 2.15 1aogB1 PRO 290 HG2 0.04 0.07 -0.13 -0.04 2.03 1.97 1aogB1 PRO 290 HG3 0.06 0.11 -0.00 -0.04 2.03 2.15 1aogB1 PRO 290 HD2 0.05 0.12 0.11 -0.04 3.68 3.91 1aogB1 PRO 290 HD3 0.06 0.16 0.18 -0.04 3.65 4.01 1aogB1 ARG 291 H 0.12 0.45 0.04 -0.55 8.46 8.51 1aogB1 ARG 291 HA 0.08 0.15 1.16 -0.75 4.34 4.97 1aogB1 ARG 291 HB2 0.02 -0.06 0.01 -0.04 1.90 1.83 1aogB1 ARG 291 HB3 0.13 0.05 -0.08 -0.04 1.80 1.86 1aogB1 ARG 291 HG2 0.15 -0.02 -0.39 -0.04 1.67 1.37 1aogB1 ARG 291 HG3 0.06 -0.06 -0.02 -0.04 1.67 1.61 1aogB1 ARG 291 HD2 -0.09 -0.05 -0.03 -0.04 3.22 3.01 1aogB1 ARG 291 HD3 0.04 -0.00 -0.13 -0.04 3.22 3.09 1aogB1 THR 292 H 0.05 0.37 0.03 -0.55 8.28 8.18 1aogB1 THR 292 HA 0.03 0.14 0.77 -0.75 4.39 4.58 1aogB1 THR 292 HB 0.02 -0.02 -0.04 -0.04 4.32 4.23 1aogB1 THR 292 HG23 0.04 -0.00 -0.12 -0.04 1.22 1.09 1aogB1 LYS 293 H 0.02 0.12 0.07 -0.55 8.42 8.07 1aogB1 LYS 293 HA -0.00 0.06 0.20 -0.75 4.32 3.83 1aogB1 LYS 293 HB2 -0.02 0.07 0.08 -0.04 1.87 1.96 1aogB1 LYS 293 HB3 0.00 0.02 0.16 -0.04 1.79 1.92 1aogB1 LYS 293 HG2 -0.03 -0.09 0.06 -0.04 1.46 1.36 1aogB1 LYS 293 HG3 -0.06 0.09 -0.08 -0.04 1.46 1.36 1aogB1 LYS 293 HD2 -0.03 0.03 0.00 -0.04 1.69 1.65 1aogB1 LYS 293 HD3 -0.02 0.01 0.02 -0.04 1.68 1.66 1aogB1 LYS 293 HE2 -0.11 0.03 -0.04 -0.04 2.99 2.83 1aogB1 LYS 293 HE3 -0.06 0.03 -0.01 -0.04 2.99 2.90 1aogB1 ASP 294 H -0.01 0.07 -0.14 -0.55 8.40 7.78 1aogB1 ASP 294 HA -0.05 0.16 0.36 -0.75 4.63 4.35 1aogB1 ASP 294 HB2 0.08 -0.01 -0.01 -0.04 2.71 2.73 1aogB1 ASP 294 HB3 0.00 0.11 0.10 -0.04 2.70 2.88 1aogB1 LEU 295 H 0.02 0.30 -0.39 -0.55 8.37 7.75 1aogB1 LEU 295 HA 0.03 0.20 0.49 -0.75 4.35 4.31 1aogB1 LEU 295 HB2 0.02 0.10 0.08 -0.04 1.64 1.80 1aogB1 LEU 295 HB3 0.01 -0.05 0.04 -0.04 1.64 1.61 1aogB1 LEU 295 HG 0.03 0.01 0.05 -0.04 1.64 1.69 1aogB1 LEU 295 HD13 0.03 -0.03 0.04 -0.04 0.93 0.93 1aogB1 LEU 295 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1aogB1 GLN 296 H -0.00 0.33 -0.29 -0.55 8.47 7.96 1aogB1 GLN 296 HA -0.01 0.02 0.32 -0.75 4.36 3.93 1aogB1 GLN 296 HB2 -0.01 0.13 0.06 -0.04 2.15 2.29 1aogB1 GLN 296 HB3 -0.01 -0.04 0.25 -0.04 2.02 2.18 1aogB1 GLN 296 HG2 -0.02 0.18 -0.15 -0.04 2.40 2.37 1aogB1 GLN 296 HG3 -0.02 0.04 -0.01 -0.04 2.39 2.35 1aogB1 GLN 296 HE21 -0.03 -0.06 0.07 -0.04 6.97 6.90 1aogB1 GLN 296 HE22 -0.03 0.11 0.12 -0.04 7.69 7.85 1aogB1 LEU 297 H 0.00 0.16 -0.10 -0.55 8.37 7.88 1aogB1 LEU 297 HA -0.00 0.10 0.12 -0.75 4.35 3.82 1aogB1 LEU 297 HB2 0.00 -0.00 0.03 -0.04 1.64 1.63 1aogB1 LEU 297 HB3 0.00 0.10 -0.00 -0.04 1.64 1.70 1aogB1 LEU 297 HG 0.01 -0.00 -0.05 -0.04 1.64 1.56 1aogB1 LEU 297 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.79 1aogB1 LEU 297 HD23 0.01 0.01 -0.09 -0.04 0.89 0.77 1aogB1 GLN 298 H -0.01 0.06 -0.37 -0.55 8.47 7.61 1aogB1 GLN 298 HA -0.01 0.07 0.42 -0.75 4.36 4.09 1aogB1 GLN 298 HB2 -0.01 0.04 0.08 -0.04 2.15 2.23 1aogB1 GLN 298 HB3 -0.00 -0.04 0.07 -0.04 2.02 2.01 1aogB1 GLN 298 HG2 -0.01 0.10 -0.11 -0.04 2.40 2.34 1aogB1 GLN 298 HG3 -0.01 0.02 -0.01 -0.04 2.39 2.34 1aogB1 GLN 298 HE21 -0.02 0.03 0.05 -0.04 6.97 6.99 1aogB1 GLN 298 HE22 -0.01 0.08 0.03 -0.04 7.69 7.75 1aogB1 ASN 299 H -0.01 0.43 -0.14 -0.55 8.53 8.27 1aogB1 ASN 299 HA -0.01 0.01 0.23 -0.75 4.76 4.24 1aogB1 ASN 299 HB2 -0.01 0.21 -0.01 -0.04 2.88 3.02 1aogB1 ASN 299 HB3 -0.01 0.12 -0.13 -0.04 2.79 2.73 1aogB1 ASN 299 HD21 -0.02 -0.17 0.11 -0.04 7.03 6.92 1aogB1 ASN 299 HD22 -0.01 0.62 0.30 -0.04 7.74 8.60 1aogB1 ALA 300 H -0.01 0.19 -0.61 -0.55 8.40 7.42 1aogB1 ALA 300 HA -0.02 0.11 0.69 -0.75 4.34 4.37 1aogB1 ALA 300 HB3 -0.02 -0.02 -0.19 -0.04 1.41 1.14 1aogB1 GLY 301 H -0.01 0.26 0.07 -0.55 8.43 8.21 1aogB1 GLY 301 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 1aogB1 GLY 301 HA3 -0.01 0.06 0.41 -0.51 4.01 3.96 1aogB1 VAL 302 H -0.01 0.38 -0.05 -0.55 8.24 8.01 1aogB1 VAL 302 HA -0.01 -0.00 0.62 -0.75 4.13 3.99 1aogB1 VAL 302 HB -0.00 -0.08 0.05 -0.04 2.12 2.05 1aogB1 VAL 302 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 1aogB1 VAL 302 HG23 -0.02 0.00 -0.11 -0.04 0.95 0.79 1aogB1 MET 303 H 0.00 0.08 0.19 -0.55 8.47 8.19 1aogB1 MET 303 HA 0.00 0.10 0.65 -0.75 4.52 4.52 1aogB1 MET 303 HB2 0.00 0.08 0.07 -0.04 2.15 2.26 1aogB1 MET 303 HB3 0.01 -0.05 0.16 -0.04 2.03 2.11 1aogB1 MET 303 HG2 0.01 -0.06 -0.17 -0.04 2.63 2.37 1aogB1 MET 303 HG3 0.01 0.12 0.02 -0.04 2.56 2.66 1aogB1 MET 303 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 1aogB1 ILE 304 H 0.01 0.18 0.14 -0.55 8.25 8.03 1aogB1 ILE 304 HA 0.01 -0.00 0.86 -0.75 4.18 4.30 1aogB1 ILE 304 HB 0.02 0.09 -0.40 -0.04 1.89 1.55 1aogB1 ILE 304 HG12 0.01 -0.05 -0.07 -0.04 1.49 1.34 1aogB1 ILE 304 HG13 0.01 -0.01 -0.07 -0.04 1.21 1.10 1aogB1 ILE 304 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 1aogB1 ILE 304 HD13 0.01 0.08 -0.16 -0.04 0.88 0.77 1aogB1 LYS 305 H 0.01 0.59 -0.07 -0.55 8.42 8.40 1aogB1 LYS 305 HA 0.01 0.19 0.81 -0.75 4.32 4.58 1aogB1 LYS 305 HB2 0.01 0.02 -0.08 -0.04 1.87 1.77 1aogB1 LYS 305 HB3 0.01 -0.05 0.13 -0.04 1.79 1.84 1aogB1 LYS 305 HG2 0.01 -0.03 0.04 -0.04 1.46 1.43 1aogB1 LYS 305 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 1aogB1 LYS 305 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1aogB1 LYS 305 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1aogB1 LYS 305 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 1aogB1 LYS 305 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1aogB1 ASN 306 H 0.01 0.20 0.04 -0.55 8.53 8.23 1aogB1 ASN 306 HA 0.01 0.12 0.37 -0.75 4.76 4.51 1aogB1 ASN 306 HB2 0.01 0.03 0.24 -0.04 2.88 3.11 1aogB1 ASN 306 HB3 0.01 0.01 0.16 -0.04 2.79 2.93 1aogB1 ASN 306 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1aogB1 ASN 306 HD22 0.00 0.03 0.06 -0.04 7.74 7.79 1aogB1 GLY 307 H 0.01 0.52 0.20 -0.55 8.43 8.62 1aogB1 GLY 307 HA2 0.02 -0.00 0.35 -0.51 4.01 3.86 1aogB1 GLY 307 HA3 0.02 0.04 0.23 -0.51 4.01 3.79 1aogB1 GLY 308 H 0.02 0.34 -0.64 -0.55 8.43 7.61 1aogB1 GLY 308 HA2 0.04 0.09 0.83 -0.51 4.01 4.46 1aogB1 GLY 308 HA3 0.03 0.12 0.17 -0.51 4.01 3.82 1aogB1 VAL 309 H 0.03 0.33 0.13 -0.55 8.24 8.19 1aogB1 VAL 309 HA 0.02 0.03 0.43 -0.75 4.13 3.85 1aogB1 VAL 309 HB 0.04 -0.05 -0.11 -0.04 2.12 1.95 1aogB1 VAL 309 HG13 0.03 0.05 -0.27 -0.04 0.97 0.73 1aogB1 VAL 309 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.86 1aogB1 GLN 310 H 0.02 0.54 0.33 -0.55 8.47 8.81 1aogB1 GLN 310 HA 0.01 0.05 0.49 -0.75 4.36 4.16 1aogB1 GLN 310 HB2 0.01 -0.09 -0.17 -0.04 2.15 1.86 1aogB1 GLN 310 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1aogB1 GLN 310 HG2 0.02 0.08 -0.20 -0.04 2.40 2.25 1aogB1 GLN 310 HG3 0.01 -0.03 -0.03 -0.04 2.39 2.30 1aogB1 GLN 310 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.88 1aogB1 GLN 310 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 1aogB1 VAL 311 H 0.02 0.23 0.22 -0.55 8.24 8.16 1aogB1 VAL 311 HA 0.05 0.28 0.73 -0.75 4.13 4.43 1aogB1 VAL 311 HB 0.07 -0.05 -0.02 -0.04 2.12 2.07 1aogB1 VAL 311 HG13 0.06 0.05 -0.34 -0.04 0.97 0.70 1aogB1 VAL 311 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.88 1aogB1 ASP 312 H 0.07 0.62 0.23 -0.55 8.40 8.78 1aogB1 ASP 312 HA 0.04 0.16 0.82 -0.75 4.63 4.89 1aogB1 ASP 312 HB2 0.09 -0.06 0.15 -0.04 2.71 2.85 1aogB1 ASP 312 HB3 0.07 0.11 0.08 -0.04 2.70 2.92 1aogB1 GLU 313 H 0.04 0.18 0.14 -0.55 8.60 8.41 1aogB1 GLU 313 HA -0.02 0.07 0.15 -0.75 4.29 3.73 1aogB1 GLU 313 HB2 -0.12 0.03 0.15 -0.04 2.09 2.10 1aogB1 GLU 313 HB3 -0.04 -0.00 0.15 -0.04 1.99 2.06 1aogB1 GLU 313 HG2 -0.48 0.06 -0.18 -0.04 2.34 1.70 1aogB1 GLU 313 HG3 -0.15 0.02 -0.00 -0.04 2.34 2.17 1aogB1 TYR 314 H 0.19 0.02 -0.53 -0.55 8.29 7.43 1aogB1 TYR 314 HA 0.01 0.20 0.93 -0.75 4.56 4.96 1aogB1 TYR 314 HB2 0.01 -0.06 0.04 -0.04 3.06 3.02 1aogB1 TYR 314 HB3 -0.02 0.10 0.19 -0.04 2.98 3.21 1aogB1 TYR 314 HD2 -0.01 0.06 -0.06 -0.04 7.15 7.11 1aogB1 TYR 314 HE2 -0.00 -0.01 -0.27 -0.04 6.85 6.52 1aogB1 SER 315 H 0.08 0.54 -0.06 -0.55 8.46 8.47 1aogB1 SER 315 HA 0.08 0.03 0.34 -0.75 4.49 4.19 1aogB1 SER 315 HB2 0.06 0.21 -0.11 -0.04 3.95 4.06 1aogB1 SER 315 HB3 0.09 0.03 0.17 -0.04 3.93 4.18 1aogB1 ARG 316 H 0.15 -0.03 -0.39 -0.55 8.46 7.64 1aogB1 ARG 316 HA 0.34 0.14 0.72 -0.75 4.34 4.78 1aogB1 ARG 316 HB2 0.12 -0.12 0.04 -0.04 1.90 1.90 1aogB1 ARG 316 HB3 0.15 0.11 -0.00 -0.04 1.80 2.01 1aogB1 ARG 316 HG2 0.28 0.09 -0.05 -0.04 1.67 1.95 1aogB1 ARG 316 HG3 0.13 -0.05 -0.06 -0.04 1.67 1.65 1aogB1 ARG 316 HD2 0.08 -0.06 -0.03 -0.04 3.22 3.16 1aogB1 ARG 316 HD3 0.15 0.08 -0.03 -0.04 3.22 3.38 1aogB1 THR 317 H 0.04 0.51 0.28 -0.55 8.28 8.56 1aogB1 THR 317 HA 0.04 0.27 0.79 -0.75 4.39 4.74 1aogB1 THR 317 HB 0.01 0.01 0.23 -0.04 4.32 4.53 1aogB1 THR 317 HG23 0.03 0.01 -0.14 -0.04 1.22 1.08 1aogB1 ASN 318 H 0.00 0.06 0.20 -0.55 8.53 8.25 1aogB1 ASN 318 HA 0.01 0.23 0.86 -0.75 4.76 5.11 1aogB1 ASN 318 HB2 0.00 0.01 0.16 -0.04 2.88 3.02 1aogB1 ASN 318 HB3 0.01 -0.01 0.03 -0.04 2.79 2.78 1aogB1 ASN 318 HD21 -0.01 0.40 0.09 -0.04 7.03 7.47 1aogB1 ASN 318 HD22 -0.00 -0.06 0.02 -0.04 7.74 7.67 1aogB1 VAL 319 H -0.03 0.09 0.01 -0.55 8.24 7.77 1aogB1 VAL 319 HA -0.03 0.17 0.82 -0.75 4.13 4.34 1aogB1 VAL 319 HB -0.06 -0.08 0.16 -0.04 2.12 2.11 1aogB1 VAL 319 HG13 -0.05 -0.03 0.01 -0.04 0.97 0.86 1aogB1 VAL 319 HG23 -0.02 0.03 -0.16 -0.04 0.95 0.75 1aogB1 SER 320 H -0.03 0.19 0.09 -0.55 8.46 8.16 1aogB1 SER 320 HA -0.03 0.09 0.01 -0.75 4.49 3.80 1aogB1 SER 320 HB2 -0.01 0.01 0.03 -0.04 3.95 3.94 1aogB1 SER 320 HB3 0.02 0.06 0.09 -0.04 3.93 4.06 1aogB1 ASN 321 H -0.10 -0.04 -0.46 -0.55 8.53 7.39 1aogB1 ASN 321 HA -0.08 0.23 0.75 -0.75 4.76 4.91 1aogB1 ASN 321 HB2 -0.07 -0.08 0.04 -0.04 2.88 2.73 1aogB1 ASN 321 HB3 -0.09 -0.03 0.05 -0.04 2.79 2.68 1aogB1 ASN 321 HD21 -0.04 -0.03 -0.18 -0.04 7.03 6.74 1aogB1 ASN 321 HD22 -0.05 0.31 0.04 -0.04 7.74 8.00 1aogB1 ILE 322 H -0.27 0.45 0.06 -0.55 8.25 7.95 1aogB1 ILE 322 HA -0.36 0.33 0.92 -0.75 4.18 4.31 1aogB1 ILE 322 HB -0.11 -0.07 0.11 -0.04 1.89 1.77 1aogB1 ILE 322 HG12 -0.07 0.04 -0.12 -0.04 1.49 1.29 1aogB1 ILE 322 HG13 -0.11 -0.10 -0.16 -0.04 1.21 0.79 1aogB1 ILE 322 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 1aogB1 ILE 322 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.73 1aogB1 TYR 323 H -0.13 0.64 0.47 -0.55 8.29 8.73 1aogB1 TYR 323 HA 0.02 0.06 1.07 -0.75 4.56 4.97 1aogB1 TYR 323 HB2 0.01 -0.13 -0.00 -0.04 3.06 2.90 1aogB1 TYR 323 HB3 0.01 0.18 0.04 -0.04 2.98 3.17 1aogB1 TYR 323 HD2 -0.00 -0.08 -0.09 -0.04 7.15 6.93 1aogB1 TYR 323 HE2 -0.05 -0.01 -0.07 -0.04 6.85 6.68 1aogB1 ALA 324 H 0.14 0.75 0.31 -0.55 8.40 9.05 1aogB1 ALA 324 HA 0.09 0.12 0.97 -0.75 4.34 4.77 1aogB1 ALA 324 HB3 0.06 -0.01 -0.09 -0.04 1.41 1.32 1aogB1 ILE 325 H 0.08 0.51 0.31 -0.55 8.25 8.60 1aogB1 ILE 325 HA 0.07 0.21 0.70 -0.75 4.18 4.41 1aogB1 ILE 325 HB 0.07 -0.13 0.09 -0.04 1.89 1.87 1aogB1 ILE 325 HG12 0.07 0.12 -0.14 -0.04 1.49 1.49 1aogB1 ILE 325 HG13 0.08 0.06 -0.04 -0.04 1.21 1.26 1aogB1 ILE 325 HG23 0.06 0.05 -0.28 -0.04 0.93 0.72 1aogB1 ILE 325 HD13 0.07 -0.02 -0.23 -0.04 0.88 0.65 1aogB1 GLY 326 H 0.07 0.22 0.14 -0.55 8.43 8.31 1aogB1 GLY 326 HA2 0.07 0.04 0.35 -0.51 4.01 3.96 1aogB1 GLY 326 HA3 0.07 0.01 0.54 -0.51 4.01 4.12 1aogB1 ASP 327 H 0.08 0.08 0.15 -0.55 8.40 8.16 1aogB1 ASP 327 HA 0.07 0.09 0.27 -0.75 4.63 4.31 1aogB1 ASP 327 HB2 0.10 -0.15 0.04 -0.04 2.71 2.66 1aogB1 ASP 327 HB3 0.10 0.14 -0.24 -0.04 2.70 2.67 1aogB1 VAL 328 H 0.07 0.01 -0.21 -0.55 8.24 7.56 1aogB1 VAL 328 HA 0.07 0.10 0.34 -0.75 4.13 3.88 1aogB1 VAL 328 HB 0.07 -0.26 0.09 -0.04 2.12 1.98 1aogB1 VAL 328 HG13 0.06 0.07 -0.24 -0.04 0.97 0.82 1aogB1 VAL 328 HG23 0.05 -0.00 -0.06 -0.04 0.95 0.90 1aogB1 THR 329 H 0.05 0.28 -0.64 -0.55 8.28 7.43 1aogB1 THR 329 HA 0.03 0.28 0.59 -0.75 4.39 4.53 1aogB1 THR 329 HB 0.02 0.07 -0.03 -0.04 4.32 4.33 1aogB1 THR 329 HG23 0.05 0.02 -0.34 -0.04 1.22 0.92 1aogB1 ASN 330 H 0.04 0.29 -0.33 -0.55 8.53 7.99 1aogB1 ASN 330 HA 0.04 -0.06 0.22 -0.75 4.76 4.20 1aogB1 ASN 330 HB2 0.03 -0.02 -0.23 -0.04 2.88 2.62 1aogB1 ASN 330 HB3 0.02 0.17 -0.12 -0.04 2.79 2.81 1aogB1 ASN 330 HD21 0.02 -0.06 0.08 -0.04 7.03 7.03 1aogB1 ASN 330 HD22 0.02 0.16 0.12 -0.04 7.74 8.00 1aogB1 ARG 331 H 0.01 -0.02 -0.31 -0.55 8.46 7.58 1aogB1 ARG 331 HA -0.07 0.25 0.82 -0.75 4.34 4.59 1aogB1 ARG 331 HB2 -0.09 -0.16 0.10 -0.04 1.90 1.71 1aogB1 ARG 331 HB3 -0.33 0.02 0.04 -0.04 1.80 1.48 1aogB1 ARG 331 HG2 -0.27 0.02 -0.04 -0.04 1.67 1.34 1aogB1 ARG 331 HG3 -0.09 0.19 -0.23 -0.04 1.67 1.50 1aogB1 ARG 331 HD2 -0.03 0.01 -0.14 -0.04 3.22 3.03 1aogB1 ARG 331 HD3 -0.05 -0.12 -0.04 -0.04 3.22 2.96 1aogB1 VAL 332 H 0.04 0.18 0.05 -0.55 8.24 7.96 1aogB1 VAL 332 HA 0.03 0.20 0.79 -0.75 4.13 4.40 1aogB1 VAL 332 HB 0.14 -0.07 0.14 -0.04 2.12 2.28 1aogB1 VAL 332 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.86 1aogB1 VAL 332 HG23 0.08 0.05 -0.07 -0.04 0.95 0.97 1aogB1 MET 333 H 0.06 0.27 -0.05 -0.55 8.47 8.21 1aogB1 MET 333 HA 0.08 0.07 0.65 -0.75 4.52 4.57 1aogB1 MET 333 HB2 0.12 0.05 0.16 -0.04 2.15 2.43 1aogB1 MET 333 HB3 0.12 -0.07 0.07 -0.04 2.03 2.12 1aogB1 MET 333 HG2 0.08 -0.07 -0.11 -0.04 2.63 2.49 1aogB1 MET 333 HG3 0.07 0.11 -0.15 -0.04 2.56 2.55 1aogB1 MET 333 HE3 0.07 0.05 -0.07 -0.04 2.10 2.11 1aogB1 LEU 334 H 0.06 0.45 -0.02 -0.55 8.37 8.31 1aogB1 LEU 334 HA 0.04 0.14 0.73 -0.75 4.35 4.51 1aogB1 LEU 334 HB2 0.02 -0.02 -0.02 -0.04 1.64 1.59 1aogB1 LEU 334 HB3 0.01 0.03 0.05 -0.04 1.64 1.69 1aogB1 LEU 334 HG -0.00 -0.07 -0.55 -0.04 1.64 0.97 1aogB1 LEU 334 HD13 -0.02 0.04 -0.09 -0.04 0.93 0.82 1aogB1 LEU 334 HD23 -0.10 0.02 0.07 -0.04 0.89 0.85 1aogB1 THR 335 H 0.05 0.19 0.14 -0.55 8.28 8.11 1aogB1 THR 335 HA 0.05 -0.07 0.51 -0.75 4.39 4.12 1aogB1 THR 335 HB 0.03 0.10 0.20 -0.04 4.32 4.61 1aogB1 THR 335 HG23 0.03 0.03 -0.05 -0.04 1.22 1.18 1aogB1 PRO 336 HA 0.02 0.10 0.36 -0.51 4.44 4.40 1aogB1 PRO 336 HB2 0.01 0.08 0.01 -0.04 2.28 2.34 1aogB1 PRO 336 HB3 0.01 0.12 0.08 -0.04 2.02 2.19 1aogB1 PRO 336 HG2 0.02 0.13 0.06 -0.04 2.03 2.19 1aogB1 PRO 336 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 1aogB1 PRO 336 HD2 0.02 0.08 -0.05 -0.04 3.68 3.69 1aogB1 PRO 336 HD3 0.03 -0.00 0.14 -0.04 3.65 3.78 1aogB1 VAL 337 H 0.02 0.13 -0.30 -0.55 8.24 7.55 1aogB1 VAL 337 HA -0.01 0.14 0.51 -0.75 4.13 4.02 1aogB1 VAL 337 HB 0.06 0.04 0.18 -0.04 2.12 2.36 1aogB1 VAL 337 HG13 0.11 -0.01 0.02 -0.04 0.97 1.06 1aogB1 VAL 337 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 1aogB1 ALA 338 H 0.05 0.41 0.00 -0.55 8.40 8.31 1aogB1 ALA 338 HA 0.06 -0.02 0.41 -0.75 4.34 4.03 1aogB1 ALA 338 HB3 0.05 -0.03 0.13 -0.04 1.41 1.52 1aogB1 ILE 339 H 0.03 0.53 -0.11 -0.55 8.25 8.16 1aogB1 ILE 339 HA 0.04 0.06 0.47 -0.75 4.18 4.00 1aogB1 ILE 339 HB 0.02 0.05 0.13 -0.04 1.89 2.06 1aogB1 ILE 339 HG12 0.03 0.18 0.04 -0.04 1.49 1.70 1aogB1 ILE 339 HG13 0.03 -0.18 -0.08 -0.04 1.21 0.95 1aogB1 ILE 339 HG23 0.02 0.02 -0.07 -0.04 0.93 0.86 1aogB1 ILE 339 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 1aogB1 ASN 340 H 0.01 0.48 -0.17 -0.55 8.53 8.30 1aogB1 ASN 340 HA 0.01 0.05 0.31 -0.75 4.76 4.38 1aogB1 ASN 340 HB2 -0.02 0.14 0.20 -0.04 2.88 3.16 1aogB1 ASN 340 HB3 -0.04 0.01 0.16 -0.04 2.79 2.88 1aogB1 ASN 340 HD21 -0.05 0.05 -0.03 -0.04 7.03 6.96 1aogB1 ASN 340 HD22 -0.06 -0.04 -0.26 -0.04 7.74 7.34 1aogB1 GLU 341 H 0.02 0.57 -0.02 -0.55 8.60 8.61 1aogB1 GLU 341 HA 0.01 0.03 0.42 -0.75 4.29 3.99 1aogB1 GLU 341 HB2 0.06 -0.01 0.18 -0.04 2.09 2.27 1aogB1 GLU 341 HB3 0.06 0.02 0.02 -0.04 1.99 2.05 1aogB1 GLU 341 HG2 0.09 0.03 0.06 -0.04 2.34 2.48 1aogB1 GLU 341 HG3 0.04 0.10 0.10 -0.04 2.34 2.53 1aogB1 ALA 342 H 0.04 0.44 -0.21 -0.55 8.40 8.13 1aogB1 ALA 342 HA 0.05 0.02 0.42 -0.75 4.34 4.08 1aogB1 ALA 342 HB3 0.07 -0.01 0.19 -0.04 1.41 1.61 1aogB1 ALA 343 H 0.05 0.51 -0.10 -0.55 8.40 8.32 1aogB1 ALA 343 HA 0.09 0.04 0.38 -0.75 4.34 4.09 1aogB1 ALA 343 HB3 0.05 0.02 0.08 -0.04 1.41 1.53 1aogB1 ALA 344 H 0.02 0.51 -0.15 -0.55 8.40 8.24 1aogB1 ALA 344 HA 0.03 -0.01 0.30 -0.75 4.34 3.91 1aogB1 ALA 344 HB3 0.01 0.03 -0.15 -0.04 1.41 1.26 1aogB1 LEU 345 H 0.00 0.47 -0.24 -0.55 8.37 8.06 1aogB1 LEU 345 HA -0.10 0.12 0.50 -0.75 4.35 4.12 1aogB1 LEU 345 HB2 -0.03 0.01 0.05 -0.04 1.64 1.63 1aogB1 LEU 345 HB3 -0.05 0.01 0.11 -0.04 1.64 1.66 1aogB1 LEU 345 HG -0.06 -0.11 -0.11 -0.04 1.64 1.32 1aogB1 LEU 345 HD13 -0.38 -0.01 -0.26 -0.04 0.93 0.23 1aogB1 LEU 345 HD23 -0.39 0.03 -0.03 -0.04 0.89 0.47 1aogB1 VAL 346 H 0.00 0.51 -0.02 -0.55 8.24 8.19 1aogB1 VAL 346 HA -0.14 0.01 0.36 -0.75 4.13 3.61 1aogB1 VAL 346 HB 0.15 0.06 0.10 -0.04 2.12 2.39 1aogB1 VAL 346 HG13 0.46 -0.01 -0.22 -0.04 0.97 1.16 1aogB1 VAL 346 HG23 0.15 0.03 0.03 -0.04 0.95 1.11 1aogB1 ASP 347 H 0.04 0.45 -0.33 -0.55 8.40 8.01 1aogB1 ASP 347 HA 0.04 0.01 0.47 -0.75 4.63 4.40 1aogB1 ASP 347 HB2 0.05 0.07 0.16 -0.04 2.71 2.96 1aogB1 ASP 347 HB3 0.05 0.13 0.03 -0.04 2.70 2.87 1aogB1 THR 348 H -0.05 0.50 0.08 -0.55 8.28 8.26 1aogB1 THR 348 HA -0.10 0.01 0.25 -0.75 4.39 3.80 1aogB1 THR 348 HB -0.11 0.11 0.18 -0.04 4.32 4.45 1aogB1 THR 348 HG23 -0.16 -0.03 0.04 -0.04 1.22 1.03 1aogB1 VAL 349 H -0.34 0.23 -0.56 -0.55 8.24 7.02 1aogB1 VAL 349 HA -0.38 0.14 0.86 -0.75 4.13 4.00 1aogB1 VAL 349 HB -1.00 -0.04 0.06 -0.04 2.12 1.11 1aogB1 VAL 349 HG13 -1.26 -0.01 -0.15 -0.04 0.97 -0.50 1aogB1 VAL 349 HG23 -0.90 -0.00 -0.09 -0.04 0.95 -0.08 1aogB1 PHE 350 H -0.45 0.46 0.13 -0.55 8.34 7.93 1aogB1 PHE 350 HA -0.26 0.17 0.88 -0.75 4.62 4.65 1aogB1 PHE 350 HB2 -0.62 0.06 0.08 -0.04 3.15 2.63 1aogB1 PHE 350 HB3 -0.36 -0.02 0.17 -0.04 3.06 2.81 1aogB1 PHE 350 HD2 -0.08 0.04 -0.03 -0.04 7.28 7.16 1aogB1 PHE 350 HE2 -0.03 -0.02 -0.12 -0.04 7.38 7.17 1aogB1 PHE 350 HZ 0.02 0.00 -0.22 -0.04 7.32 7.09 1aogB1 GLY 351 H -0.31 0.36 -0.15 -0.55 8.43 7.78 1aogB1 GLY 351 HA2 -0.27 0.11 0.87 -0.51 4.01 4.20 1aogB1 GLY 351 HA3 -0.16 -0.09 0.38 -0.51 4.01 3.63 1aogB1 THR 352 H 0.02 -0.01 0.13 -0.55 8.28 7.87 1aogB1 THR 352 HA -0.03 0.22 0.59 -0.75 4.39 4.42 1aogB1 THR 352 HB 0.02 0.02 0.02 -0.04 4.32 4.34 1aogB1 THR 352 HG23 0.04 -0.01 0.06 -0.04 1.22 1.26 1aogB1 THR 353 H 0.02 -0.00 0.05 -0.55 8.28 7.79 1aogB1 THR 353 HA -0.01 0.23 0.84 -0.75 4.39 4.70 1aogB1 THR 353 HB 0.01 -0.04 -0.08 -0.04 4.32 4.18 1aogB1 THR 353 HG23 0.03 -0.03 0.01 -0.04 1.22 1.20 1aogB1 PRO 354 HA -0.00 0.04 0.61 -0.51 4.44 4.58 1aogB1 PRO 354 HB2 -0.03 -0.07 0.02 -0.04 2.28 2.16 1aogB1 PRO 354 HB3 -0.25 0.06 0.11 -0.04 2.02 1.89 1aogB1 PRO 354 HG2 -0.13 -0.04 0.09 -0.04 2.03 1.91 1aogB1 PRO 354 HG3 -0.13 0.19 0.06 -0.04 2.03 2.11 1aogB1 PRO 354 HD2 -0.01 0.01 0.23 -0.04 3.68 3.87 1aogB1 PRO 354 HD3 -0.03 0.32 0.32 -0.04 3.65 4.21 1aogB1 ARG 355 H 0.10 0.29 0.26 -0.55 8.46 8.56 1aogB1 ARG 355 HA 0.09 0.11 0.73 -0.75 4.34 4.51 1aogB1 ARG 355 HB2 0.05 0.07 -0.06 -0.04 1.90 1.92 1aogB1 ARG 355 HB3 0.04 -0.04 0.09 -0.04 1.80 1.85 1aogB1 ARG 355 HG2 0.02 0.01 0.08 -0.04 1.67 1.73 1aogB1 ARG 355 HG3 0.03 0.02 0.00 -0.04 1.67 1.68 1aogB1 ARG 355 HD2 0.02 -0.06 -0.11 -0.04 3.22 3.02 1aogB1 ARG 355 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1aogB1 LYS 356 H -0.02 0.26 0.15 -0.55 8.42 8.25 1aogB1 LYS 356 HA -0.09 0.15 0.65 -0.75 4.32 4.27 1aogB1 LYS 356 HB2 -0.37 0.21 0.14 -0.04 1.87 1.82 1aogB1 LYS 356 HB3 -0.98 0.02 -0.08 -0.04 1.79 0.71 1aogB1 LYS 356 HG2 -0.20 -0.02 -0.05 -0.04 1.46 1.15 1aogB1 LYS 356 HG3 -0.17 -0.04 -0.17 -0.04 1.46 1.05 1aogB1 LYS 356 HD2 -0.30 0.02 -0.06 -0.04 1.69 1.31 1aogB1 LYS 356 HD3 -0.69 -0.02 -0.11 -0.04 1.68 0.82 1aogB1 LYS 356 HE2 -0.08 0.00 -0.05 -0.04 2.99 2.81 1aogB1 LYS 356 HE3 -0.09 -0.04 -0.05 -0.04 2.99 2.77 1aogB1 THR 357 H -0.08 0.16 0.10 -0.55 8.28 7.91 1aogB1 THR 357 HA -0.12 0.08 0.65 -0.75 4.39 4.25 1aogB1 THR 357 HB -0.30 -0.03 0.02 -0.04 4.32 3.98 1aogB1 THR 357 HG23 -0.37 0.01 -0.20 -0.04 1.22 0.61 1aogB1 ASP 358 H -0.13 0.18 0.17 -0.55 8.40 8.07 1aogB1 ASP 358 HA -0.07 0.07 0.75 -0.75 4.63 4.63 1aogB1 ASP 358 HB2 -0.05 0.07 0.13 -0.04 2.71 2.82 1aogB1 ASP 358 HB3 -0.06 0.03 0.20 -0.04 2.70 2.82 1aogB1 HIS 359 H 0.06 0.19 0.15 -0.55 8.41 8.26 1aogB1 HIS 359 HA -0.01 0.15 0.85 -0.75 4.63 4.87 1aogB1 HIS 359 HB2 -0.01 0.03 0.02 -0.04 3.26 3.26 1aogB1 HIS 359 HB3 -0.01 -0.05 0.07 -0.04 3.20 3.17 1aogB1 HIS 359 HD2 -0.00 -0.10 0.02 -0.04 6.97 6.85 1aogB1 HIS 359 HE1 -0.03 0.05 -0.01 -0.04 7.75 7.73 1aogB1 THR 360 H 0.03 0.04 -0.06 -0.55 8.28 7.74 1aogB1 THR 360 HA 0.03 0.13 0.83 -0.75 4.39 4.63 1aogB1 THR 360 HB 0.02 -0.00 0.09 -0.04 4.32 4.39 1aogB1 THR 360 HG23 0.04 0.00 -0.01 -0.04 1.22 1.21 1aogB1 ARG 361 H 0.01 0.10 0.12 -0.55 8.46 8.14 1aogB1 ARG 361 HA -0.00 -0.09 0.30 -0.75 4.34 3.79 1aogB1 ARG 361 HB2 -0.00 0.18 -0.26 -0.04 1.90 1.78 1aogB1 ARG 361 HB3 -0.00 0.00 0.10 -0.04 1.80 1.86 1aogB1 ARG 361 HG2 -0.00 0.03 0.01 -0.04 1.67 1.66 1aogB1 ARG 361 HG3 0.01 -0.13 -0.07 -0.04 1.67 1.43 1aogB1 ARG 361 HD2 0.00 0.09 -0.18 -0.04 3.22 3.09 1aogB1 ARG 361 HD3 0.01 0.02 -0.04 -0.04 3.22 3.16 1aogB1 VAL 362 H -0.00 0.06 -0.33 -0.55 8.24 7.42 1aogB1 VAL 362 HA -0.01 0.11 0.56 -0.75 4.13 4.04 1aogB1 VAL 362 HB -0.00 -0.06 0.02 -0.04 2.12 2.04 1aogB1 VAL 362 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.86 1aogB1 VAL 362 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.70 1aogB1 ALA 363 H -0.01 0.13 0.20 -0.55 8.40 8.18 1aogB1 ALA 363 HA -0.01 0.25 0.90 -0.75 4.34 4.73 1aogB1 ALA 363 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1aogB1 SER 364 H -0.01 0.65 0.44 -0.55 8.46 8.99 1aogB1 SER 364 HA -0.02 0.07 0.57 -0.75 4.49 4.36 1aogB1 SER 364 HB2 -0.05 -0.08 0.13 -0.04 3.95 3.91 1aogB1 SER 364 HB3 -0.03 0.10 -0.29 -0.04 3.93 3.66 1aogB1 ALA 365 H -0.07 0.23 0.23 -0.55 8.40 8.24 1aogB1 ALA 365 HA -0.13 0.27 0.95 -0.75 4.34 4.68 1aogB1 ALA 365 HB3 -0.42 0.01 -0.02 -0.04 1.41 0.94 1aogB1 VAL 366 H -0.23 0.55 0.31 -0.55 8.24 8.32 1aogB1 VAL 366 HA -0.05 0.11 0.77 -0.75 4.13 4.20 1aogB1 VAL 366 HB -0.19 -0.02 0.18 -0.04 2.12 2.05 1aogB1 VAL 366 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.75 1aogB1 VAL 366 HG23 -0.30 0.00 -0.11 -0.04 0.95 0.50 1aogB1 PHE 367 H 0.20 0.15 -0.04 -0.55 8.34 8.10 1aogB1 PHE 367 HA -0.03 0.19 0.92 -0.75 4.62 4.95 1aogB1 PHE 367 HB2 -0.01 -0.04 0.09 -0.04 3.15 3.15 1aogB1 PHE 367 HB3 -0.04 0.09 0.14 -0.04 3.06 3.22 1aogB1 PHE 367 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.21 1aogB1 PHE 367 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.25 1aogB1 PHE 367 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 1aogB1 SER 368 H -0.05 0.09 -0.56 -0.55 8.46 7.39 1aogB1 SER 368 HA -0.00 0.15 0.52 -0.75 4.49 4.40 1aogB1 SER 368 HB2 -0.04 0.15 -0.14 -0.04 3.95 3.87 1aogB1 SER 368 HB3 -0.05 -0.09 -0.13 -0.04 3.93 3.62 1aogB1 ILE 369 H -0.01 0.23 -0.05 -0.55 8.25 7.87 1aogB1 ILE 369 HA -0.02 0.04 0.64 -0.75 4.18 4.08 1aogB1 ILE 369 HB -0.00 0.04 0.11 -0.04 1.89 2.00 1aogB1 ILE 369 HG12 -0.02 -0.02 -0.14 -0.04 1.49 1.27 1aogB1 ILE 369 HG13 -0.00 -0.08 -0.52 -0.04 1.21 0.57 1aogB1 ILE 369 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.79 1aogB1 ILE 369 HD13 -0.01 0.03 -0.18 -0.04 0.88 0.68 1aogB1 PRO 370 HA -0.03 0.07 0.24 -0.51 4.44 4.22 1aogB1 PRO 370 HB2 -0.07 -0.08 -0.06 -0.04 2.28 2.04 1aogB1 PRO 370 HB3 -0.06 0.02 0.03 -0.04 2.02 1.96 1aogB1 PRO 370 HG2 -0.07 -0.02 -0.06 -0.04 2.03 1.84 1aogB1 PRO 370 HG3 -0.07 0.08 -0.00 -0.04 2.03 2.00 1aogB1 PRO 370 HD2 -0.01 0.11 0.33 -0.04 3.68 4.06 1aogB1 PRO 370 HD3 -0.01 0.12 0.07 -0.04 3.65 3.79 1aogB1 PRO 371 HA -0.11 0.05 0.63 -0.51 4.44 4.50 1aogB1 PRO 371 HB2 -0.24 0.00 0.12 -0.04 2.28 2.13 1aogB1 PRO 371 HB3 -0.09 0.09 0.19 -0.04 2.02 2.17 1aogB1 PRO 371 HG2 -0.06 0.08 0.07 -0.04 2.03 2.09 1aogB1 PRO 371 HG3 -0.01 -0.08 0.10 -0.04 2.03 2.00 1aogB1 PRO 371 HD2 -0.02 -0.03 -0.07 -0.04 3.68 3.52 1aogB1 PRO 371 HD3 -0.01 0.23 0.14 -0.04 3.65 3.96 1aogB1 ILE 372 H -0.20 0.51 0.44 -0.55 8.25 8.45 1aogB1 ILE 372 HA -0.12 0.35 1.08 -0.75 4.18 4.74 1aogB1 ILE 372 HB -0.15 -0.16 0.16 -0.04 1.89 1.70 1aogB1 ILE 372 HG12 -0.10 0.09 0.05 -0.04 1.49 1.50 1aogB1 ILE 372 HG13 -0.13 0.04 -0.25 -0.04 1.21 0.83 1aogB1 ILE 372 HG23 0.07 0.00 -0.15 -0.04 0.93 0.81 1aogB1 ILE 372 HD13 -0.19 -0.02 -0.10 -0.04 0.88 0.52 1aogB1 GLY 373 H -0.05 0.60 0.33 -0.55 8.43 8.76 1aogB1 GLY 373 HA2 -0.06 0.24 0.87 -0.51 4.01 4.55 1aogB1 GLY 373 HA3 -0.04 0.05 0.18 -0.51 4.01 3.69 1aogB1 THR 374 H 0.01 0.63 0.38 -0.55 8.28 8.74 1aogB1 THR 374 HA 0.02 0.24 1.02 -0.75 4.39 4.92 1aogB1 THR 374 HB 0.19 -0.05 -0.32 -0.04 4.32 4.10 1aogB1 THR 374 HG23 0.05 0.01 -0.15 -0.04 1.22 1.10 1aogB1 CYS 375 H -0.13 0.69 0.35 -0.55 8.50 8.87 1aogB1 CYS 375 HA -0.02 0.20 0.57 -0.75 4.58 4.57 1aogB1 CYS 375 HB2 -0.02 -0.03 -0.16 -0.04 2.97 2.73 1aogB1 CYS 375 HB3 -0.04 -0.04 0.02 -0.04 2.97 2.86 1aogB1 GLY 376 H -0.01 0.13 0.08 -0.55 8.43 8.08 1aogB1 GLY 376 HA2 -0.00 -0.03 0.40 -0.51 4.01 3.86 1aogB1 GLY 376 HA3 -0.04 0.24 0.68 -0.51 4.01 4.38 1aogB1 LEU 377 H 0.03 0.63 0.25 -0.55 8.37 8.73 1aogB1 LEU 377 HA 0.06 0.07 0.53 -0.75 4.35 4.25 1aogB1 LEU 377 HB2 0.06 -0.04 -0.13 -0.04 1.64 1.50 1aogB1 LEU 377 HB3 0.07 -0.03 -0.00 -0.04 1.64 1.63 1aogB1 LEU 377 HG 0.05 0.10 0.10 -0.04 1.64 1.85 1aogB1 LEU 377 HD13 0.16 0.00 -0.07 -0.04 0.93 0.98 1aogB1 LEU 377 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 1aogB1 ILE 378 H 0.02 0.14 0.15 -0.55 8.25 8.02 1aogB1 ILE 378 HA -0.05 0.20 0.70 -0.75 4.18 4.28 1aogB1 ILE 378 HB -0.09 -0.12 0.06 -0.04 1.89 1.70 1aogB1 ILE 378 HG12 -0.03 0.11 0.07 -0.04 1.49 1.59 1aogB1 ILE 378 HG13 -0.01 -0.32 -0.09 -0.04 1.21 0.75 1aogB1 ILE 378 HG23 -0.25 0.06 -0.16 -0.04 0.93 0.54 1aogB1 ILE 378 HD13 -0.02 0.05 -0.16 -0.04 0.88 0.71 1aogB1 GLU 379 H 0.05 0.18 0.07 -0.55 8.60 8.35 1aogB1 GLU 379 HA 0.05 0.09 0.28 -0.75 4.29 3.96 1aogB1 GLU 379 HB2 0.19 0.09 0.00 -0.04 2.09 2.33 1aogB1 GLU 379 HB3 0.17 0.05 0.05 -0.04 1.99 2.22 1aogB1 GLU 379 HG2 0.20 -0.17 0.05 -0.04 2.34 2.38 1aogB1 GLU 379 HG3 0.19 0.10 -0.15 -0.04 2.34 2.44 1aogB1 GLU 380 H 0.01 0.01 -0.36 -0.55 8.60 7.72 1aogB1 GLU 380 HA -0.14 0.14 0.24 -0.75 4.29 3.78 1aogB1 GLU 380 HB2 -0.01 -0.06 0.02 -0.04 2.09 2.00 1aogB1 GLU 380 HB3 -0.03 0.10 -0.04 -0.04 1.99 1.99 1aogB1 GLU 380 HG2 -0.01 0.08 -0.01 -0.04 2.34 2.36 1aogB1 GLU 380 HG3 -0.03 0.06 -0.01 -0.04 2.34 2.31 1aogB1 VAL 381 H -0.01 0.15 -0.17 -0.55 8.24 7.67 1aogB1 VAL 381 HA -0.01 0.19 0.64 -0.75 4.13 4.19 1aogB1 VAL 381 HB 0.00 0.06 0.06 -0.04 2.12 2.21 1aogB1 VAL 381 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.94 1aogB1 VAL 381 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 1aogB1 ALA 382 H 0.03 0.36 -0.18 -0.55 8.40 8.06 1aogB1 ALA 382 HA 0.22 0.06 0.29 -0.75 4.34 4.16 1aogB1 ALA 382 HB3 0.07 -0.00 -0.07 -0.04 1.41 1.36 1aogB1 SER 383 H -0.08 0.67 -0.12 -0.55 8.46 8.39 1aogB1 SER 383 HA 0.07 0.10 0.31 -0.75 4.49 4.22 1aogB1 SER 383 HB2 -0.14 -0.06 0.01 -0.04 3.95 3.72 1aogB1 SER 383 HB3 -0.37 -0.09 0.02 -0.04 3.93 3.45 1aogB1 LYS 384 H -0.01 0.14 -0.63 -0.55 8.42 7.36 1aogB1 LYS 384 HA -0.02 0.09 0.62 -0.75 4.32 4.26 1aogB1 LYS 384 HB2 -0.03 0.01 0.10 -0.04 1.87 1.91 1aogB1 LYS 384 HB3 -0.02 0.06 0.15 -0.04 1.79 1.94 1aogB1 LYS 384 HG2 -0.02 -0.04 -0.06 -0.04 1.46 1.30 1aogB1 LYS 384 HG3 -0.02 0.02 0.02 -0.04 1.46 1.43 1aogB1 LYS 384 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 1aogB1 LYS 384 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.58 1aogB1 LYS 384 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 1aogB1 LYS 384 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1aogB1 ARG 385 H 0.02 0.34 -0.12 -0.55 8.46 8.15 1aogB1 ARG 385 HA -0.14 0.16 0.72 -0.75 4.34 4.33 1aogB1 ARG 385 HB2 -0.23 -0.00 0.02 -0.04 1.90 1.64 1aogB1 ARG 385 HB3 -0.41 -0.05 0.12 -0.04 1.80 1.42 1aogB1 ARG 385 HG2 -0.06 -0.02 -0.05 -0.04 1.67 1.50 1aogB1 ARG 385 HG3 0.00 0.16 0.02 -0.04 1.67 1.81 1aogB1 ARG 385 HD2 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1aogB1 ARG 385 HD3 -0.07 0.00 0.00 -0.04 3.22 3.11 1aogB1 TYR 386 H 0.10 0.40 -0.12 -0.55 8.29 8.12 1aogB1 TYR 386 HA 0.03 0.15 0.92 -0.75 4.56 4.90 1aogB1 TYR 386 HB2 0.05 0.05 -0.08 -0.04 3.06 3.03 1aogB1 TYR 386 HB3 0.05 -0.13 0.00 -0.04 2.98 2.86 1aogB1 TYR 386 HD2 0.02 0.06 0.03 -0.04 7.15 7.22 1aogB1 TYR 386 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 1aogB1 GLU 387 H 0.14 0.11 0.14 -0.55 8.60 8.44 1aogB1 GLU 387 HA 0.08 0.13 0.50 -0.75 4.29 4.24 1aogB1 GLU 387 HB2 0.06 0.06 0.12 -0.04 2.09 2.29 1aogB1 GLU 387 HB3 0.09 -0.06 0.14 -0.04 1.99 2.12 1aogB1 GLU 387 HG2 0.06 -0.04 -0.13 -0.04 2.34 2.19 1aogB1 GLU 387 HG3 0.05 0.01 0.08 -0.04 2.34 2.44 1aogB1 VAL 388 H 0.15 0.09 0.08 -0.55 8.24 8.00 1aogB1 VAL 388 HA 0.16 0.48 0.97 -0.75 4.13 4.98 1aogB1 VAL 388 HB 0.10 0.06 0.00 -0.04 2.12 2.24 1aogB1 VAL 388 HG13 0.13 -0.05 0.01 -0.04 0.97 1.03 1aogB1 VAL 388 HG23 0.16 -0.01 -0.16 -0.04 0.95 0.89 1aogB1 VAL 389 H 0.21 0.52 0.28 -0.55 8.24 8.71 1aogB1 VAL 389 HA 0.12 0.22 1.02 -0.75 4.13 4.73 1aogB1 VAL 389 HB 0.27 0.01 0.10 -0.04 2.12 2.46 1aogB1 VAL 389 HG13 0.16 -0.01 -0.16 -0.04 0.97 0.92 1aogB1 VAL 389 HG23 0.13 -0.00 -0.36 -0.04 0.95 0.68 1aogB1 ALA 390 H 0.09 0.37 0.26 -0.55 8.40 8.58 1aogB1 ALA 390 HA -0.34 0.22 1.00 -0.75 4.34 4.46 1aogB1 ALA 390 HB3 -0.11 0.00 0.04 -0.04 1.41 1.30 1aogB1 VAL 391 H -0.67 0.64 0.38 -0.55 8.24 8.04 1aogB1 VAL 391 HA -0.13 0.23 1.03 -0.75 4.13 4.51 1aogB1 VAL 391 HB -1.27 -0.00 0.14 -0.04 2.12 0.95 1aogB1 VAL 391 HG13 -0.23 -0.01 -0.16 -0.04 0.97 0.53 1aogB1 VAL 391 HG23 -0.07 -0.01 -0.19 -0.04 0.95 0.63 1aogB1 TYR 392 H 0.13 0.79 0.34 -0.55 8.29 8.99 1aogB1 TYR 392 HA -0.13 0.07 0.87 -0.75 4.56 4.61 1aogB1 TYR 392 HB2 -0.05 -0.10 0.19 -0.04 3.06 3.05 1aogB1 TYR 392 HB3 -0.03 0.07 -0.07 -0.04 2.98 2.91 1aogB1 TYR 392 HD2 -0.07 0.10 -0.38 -0.04 7.15 6.77 1aogB1 TYR 392 HE2 -0.01 0.04 -0.43 -0.04 6.85 6.42 1aogB1 LEU 393 H -0.00 0.28 0.20 -0.55 8.37 8.30 1aogB1 LEU 393 HA 0.08 0.23 1.13 -0.75 4.35 5.04 1aogB1 LEU 393 HB2 0.03 -0.09 -0.13 -0.04 1.64 1.41 1aogB1 LEU 393 HB3 0.05 0.01 0.09 -0.04 1.64 1.75 1aogB1 LEU 393 HG 0.09 -0.07 -0.07 -0.04 1.64 1.55 1aogB1 LEU 393 HD13 0.08 0.01 -0.23 -0.04 0.93 0.75 1aogB1 LEU 393 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 1aogB1 SER 394 H 0.14 0.76 0.38 -0.55 8.46 9.19 1aogB1 SER 394 HA 0.14 0.15 0.84 -0.75 4.49 4.87 1aogB1 SER 394 HB2 0.13 0.02 -0.16 -0.04 3.95 3.90 1aogB1 SER 394 HB3 0.24 -0.06 0.06 -0.04 3.93 4.13 1aogB1 SER 395 H 0.20 0.31 0.17 -0.55 8.46 8.60 1aogB1 SER 395 HA 0.15 0.38 0.87 -0.75 4.49 5.14 1aogB1 SER 395 HB2 0.04 0.05 0.01 -0.04 3.95 4.01 1aogB1 SER 395 HB3 0.06 -0.05 0.00 -0.04 3.93 3.90 1aogB1 PHE 396 H -0.24 0.62 0.32 -0.55 8.34 8.49 1aogB1 PHE 396 HA 0.06 0.11 0.68 -0.75 4.62 4.72 1aogB1 PHE 396 HB2 0.05 0.06 -0.00 -0.04 3.15 3.22 1aogB1 PHE 396 HB3 0.06 0.06 -0.20 -0.04 3.06 2.94 1aogB1 PHE 396 HD2 0.07 -0.00 -0.38 -0.04 7.28 6.93 1aogB1 PHE 396 HE2 0.03 -0.05 -0.12 -0.04 7.38 7.20 1aogB1 PHE 396 HZ -0.59 -0.03 -0.02 -0.04 7.32 6.64 1aogB1 THR 397 H 0.13 0.17 0.12 -0.55 8.28 8.15 1aogB1 THR 397 HA -0.02 0.26 0.75 -0.75 4.39 4.63 1aogB1 THR 397 HB 0.08 -0.08 0.03 -0.04 4.32 4.31 1aogB1 THR 397 HG23 0.04 0.04 -0.19 -0.04 1.22 1.06 1aogB1 PRO 398 HA 0.25 0.06 0.54 -0.51 4.44 4.78 1aogB1 PRO 398 HB2 0.06 -0.09 0.02 -0.04 2.28 2.23 1aogB1 PRO 398 HB3 0.08 0.00 0.07 -0.04 2.02 2.13 1aogB1 PRO 398 HG2 0.13 0.01 0.10 -0.04 2.03 2.23 1aogB1 PRO 398 HG3 -0.12 0.04 0.07 -0.04 2.03 1.98 1aogB1 PRO 398 HD2 0.13 0.22 0.28 -0.04 3.68 4.26 1aogB1 PRO 398 HD3 -0.10 0.24 0.41 -0.04 3.65 4.16 1aogB1 LEU 399 H 0.10 0.17 0.15 -0.55 8.37 8.24 1aogB1 LEU 399 HA 0.07 0.13 0.22 -0.75 4.35 4.01 1aogB1 LEU 399 HB2 0.05 0.05 0.14 -0.04 1.64 1.84 1aogB1 LEU 399 HB3 0.04 -0.02 0.10 -0.04 1.64 1.72 1aogB1 LEU 399 HG 0.04 0.00 -0.12 -0.04 1.64 1.53 1aogB1 LEU 399 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 1aogB1 LEU 399 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1aogB1 MET 400 H 0.01 0.06 -0.24 -0.55 8.47 7.76 1aogB1 MET 400 HA 0.19 0.13 0.28 -0.75 4.52 4.36 1aogB1 MET 400 HB2 0.05 0.08 0.04 -0.04 2.15 2.28 1aogB1 MET 400 HB3 -0.02 -0.01 0.05 -0.04 2.03 2.01 1aogB1 MET 400 HG2 -0.21 -0.09 -0.05 -0.04 2.63 2.23 1aogB1 MET 400 HG3 -0.74 0.09 -0.28 -0.04 2.56 1.59 1aogB1 MET 400 HE3 -0.17 0.02 -0.10 -0.04 2.10 1.81 1aogB1 HIS 401 H 0.02 0.39 -0.38 -0.55 8.41 7.90 1aogB1 HIS 401 HA 0.05 0.02 0.56 -0.75 4.63 4.51 1aogB1 HIS 401 HB2 -0.00 0.11 0.07 -0.04 3.26 3.40 1aogB1 HIS 401 HB3 -0.06 0.19 -0.03 -0.04 3.20 3.26 1aogB1 HIS 401 HD2 -0.01 0.02 0.05 -0.04 6.97 6.99 1aogB1 HIS 401 HE1 0.02 0.03 -0.04 -0.04 7.75 7.71 1aogB1 LYS 402 H 0.08 0.27 -0.28 -0.55 8.42 7.94 1aogB1 LYS 402 HA 0.05 0.07 0.49 -0.75 4.32 4.17 1aogB1 LYS 402 HB2 0.04 0.09 0.14 -0.04 1.87 2.10 1aogB1 LYS 402 HB3 0.02 0.01 -0.05 -0.04 1.79 1.73 1aogB1 LYS 402 HG2 0.04 0.00 0.00 -0.04 1.46 1.46 1aogB1 LYS 402 HG3 0.06 -0.00 -0.12 -0.04 1.46 1.36 1aogB1 LYS 402 HD2 0.07 -0.04 -0.10 -0.04 1.69 1.58 1aogB1 LYS 402 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 1aogB1 LYS 402 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.99 1aogB1 LYS 402 HE3 0.06 -0.00 -0.02 -0.04 2.99 2.99 1aogB1 VAL 403 H 0.01 0.36 -0.12 -0.55 8.24 7.94 1aogB1 VAL 403 HA -0.12 0.10 0.58 -0.75 4.13 3.94 1aogB1 VAL 403 HB -0.12 0.02 0.12 -0.04 2.12 2.10 1aogB1 VAL 403 HG13 -0.82 0.00 -0.09 -0.04 0.97 0.02 1aogB1 VAL 403 HG23 -0.08 -0.02 -0.00 -0.04 0.95 0.81 1aogB1 SER 404 H 0.10 0.42 -0.00 -0.55 8.46 8.43 1aogB1 SER 404 HA 0.08 0.13 0.47 -0.75 4.49 4.41 1aogB1 SER 404 HB2 0.29 -0.02 0.19 -0.04 3.95 4.37 1aogB1 SER 404 HB3 0.44 0.04 0.11 -0.04 3.93 4.49 1aogB1 GLY 405 H 0.05 0.24 -0.65 -0.55 8.43 7.53 1aogB1 GLY 405 HA2 0.04 0.04 0.29 -0.51 4.01 3.87 1aogB1 GLY 405 HA3 0.06 0.20 0.79 -0.51 4.01 4.54 1aogB1 SER 406 H 0.07 0.09 -0.33 -0.55 8.46 7.75 1aogB1 SER 406 HA -0.07 0.10 0.44 -0.75 4.49 4.21 1aogB1 SER 406 HB2 -0.30 -0.05 0.18 -0.04 3.95 3.74 1aogB1 SER 406 HB3 -0.70 -0.03 0.11 -0.04 3.93 3.27 1aogB1 LYS 407 H 0.04 0.60 0.17 -0.55 8.42 8.68 1aogB1 LYS 407 HA -0.01 0.09 0.04 -0.75 4.32 3.69 1aogB1 LYS 407 HB2 0.07 0.02 0.09 -0.04 1.87 2.01 1aogB1 LYS 407 HB3 0.04 -0.06 0.06 -0.04 1.79 1.79 1aogB1 LYS 407 HG2 0.03 0.00 0.01 -0.04 1.46 1.47 1aogB1 LYS 407 HG3 0.04 0.14 -0.00 -0.04 1.46 1.59 1aogB1 LYS 407 HD2 0.04 -0.01 0.04 -0.04 1.69 1.72 1aogB1 LYS 407 HD3 0.03 -0.08 0.03 -0.04 1.68 1.62 1aogB1 LYS 407 HE2 0.02 0.22 0.12 -0.04 2.99 3.31 1aogB1 LYS 407 HE3 0.02 0.01 0.06 -0.04 2.99 3.03 1aogB1 TYR 408 H -0.08 0.09 -0.41 -0.55 8.29 7.34 1aogB1 TYR 408 HA -0.01 0.11 0.60 -0.75 4.56 4.50 1aogB1 TYR 408 HB2 -0.03 0.00 0.07 -0.04 3.06 3.06 1aogB1 TYR 408 HB3 -0.02 0.01 0.04 -0.04 2.98 2.97 1aogB1 TYR 408 HD2 -0.03 -0.05 -0.10 -0.04 7.15 6.93 1aogB1 TYR 408 HE2 -0.04 0.04 -0.06 -0.04 6.85 6.75 1aogB1 LYS 409 H -0.52 0.53 -0.24 -0.55 8.42 7.64 1aogB1 LYS 409 HA -0.20 0.10 0.66 -0.75 4.32 4.13 1aogB1 LYS 409 HB2 -0.65 0.16 0.22 -0.04 1.87 1.55 1aogB1 LYS 409 HB3 -0.38 -0.12 0.10 -0.04 1.79 1.35 1aogB1 LYS 409 HG2 -0.38 0.03 -0.02 -0.04 1.46 1.05 1aogB1 LYS 409 HG3 -1.12 -0.01 -0.03 -0.04 1.46 0.26 1aogB1 LYS 409 HD2 -0.95 -0.00 0.05 -0.04 1.69 0.75 1aogB1 LYS 409 HD3 -0.48 -0.11 0.01 -0.04 1.68 1.05 1aogB1 LYS 409 HE2 -0.14 0.04 -0.08 -0.04 2.99 2.77 1aogB1 LYS 409 HE3 -0.29 0.05 -0.03 -0.04 2.99 2.67 1aogB1 THR 410 H -0.05 0.41 0.06 -0.55 8.28 8.15 1aogB1 THR 410 HA -0.08 0.10 0.63 -0.75 4.39 4.29 1aogB1 THR 410 HB -0.04 -0.06 -0.01 -0.04 4.32 4.17 1aogB1 THR 410 HG23 -0.03 -0.00 -0.23 -0.04 1.22 0.92 1aogB1 PHE 411 H -0.24 0.71 0.43 -0.55 8.34 8.69 1aogB1 PHE 411 HA -0.19 0.22 0.83 -0.75 4.62 4.72 1aogB1 PHE 411 HB2 -0.46 -0.04 0.18 -0.04 3.15 2.79 1aogB1 PHE 411 HB3 -1.48 -0.04 0.16 -0.04 3.06 1.66 1aogB1 PHE 411 HD2 -0.04 -0.07 -0.16 -0.04 7.28 6.96 1aogB1 PHE 411 HE2 0.08 0.02 -0.23 -0.04 7.38 7.21 1aogB1 PHE 411 HZ 0.06 -0.07 -0.20 -0.04 7.32 7.06 1aogB1 VAL 412 H -0.61 0.54 0.39 -0.55 8.24 8.00 1aogB1 VAL 412 HA 0.02 0.29 1.11 -0.75 4.13 4.80 1aogB1 VAL 412 HB -0.15 -0.10 0.10 -0.04 2.12 1.93 1aogB1 VAL 412 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.72 1aogB1 VAL 412 HG23 -0.06 0.02 -0.23 -0.04 0.95 0.65 1aogB1 ALA 413 H 0.18 0.84 0.40 -0.55 8.40 9.27 1aogB1 ALA 413 HA 0.11 0.19 1.01 -0.75 4.34 4.89 1aogB1 ALA 413 HB3 0.35 -0.01 -0.05 -0.04 1.41 1.66 1aogB1 LYS 414 H 0.09 0.38 0.28 -0.55 8.42 8.61 1aogB1 LYS 414 HA 0.09 0.38 1.10 -0.75 4.32 5.13 1aogB1 LYS 414 HB2 0.07 -0.01 -0.23 -0.04 1.87 1.65 1aogB1 LYS 414 HB3 0.13 -0.05 0.14 -0.04 1.79 1.97 1aogB1 LYS 414 HG2 0.14 -0.06 -0.17 -0.04 1.46 1.33 1aogB1 LYS 414 HG3 0.06 0.15 0.01 -0.04 1.46 1.64 1aogB1 LYS 414 HD2 0.02 0.05 -0.07 -0.04 1.69 1.65 1aogB1 LYS 414 HD3 0.01 -0.11 -0.07 -0.04 1.68 1.47 1aogB1 LYS 414 HE2 0.05 -0.04 -0.07 -0.04 2.99 2.89 1aogB1 LYS 414 HE3 0.05 0.08 -0.09 -0.04 2.99 3.00 1aogB1 ILE 415 H 0.09 0.62 0.40 -0.55 8.25 8.82 1aogB1 ILE 415 HA -0.07 0.28 1.18 -0.75 4.18 4.82 1aogB1 ILE 415 HB -0.12 -0.03 0.10 -0.04 1.89 1.80 1aogB1 ILE 415 HG12 -0.06 0.00 -0.05 -0.04 1.49 1.34 1aogB1 ILE 415 HG13 0.02 -0.10 -0.21 -0.04 1.21 0.88 1aogB1 ILE 415 HG23 -0.35 0.02 -0.07 -0.04 0.93 0.48 1aogB1 ILE 415 HD13 -0.15 0.02 -0.01 -0.04 0.88 0.70 1aogB1 ILE 416 H -0.05 0.70 0.43 -0.55 8.25 8.78 1aogB1 ILE 416 HA 0.07 0.30 1.05 -0.75 4.18 4.84 1aogB1 ILE 416 HB 0.06 0.06 0.11 -0.04 1.89 2.07 1aogB1 ILE 416 HG12 0.09 -0.00 -0.04 -0.04 1.49 1.49 1aogB1 ILE 416 HG13 0.09 0.02 -0.56 -0.04 1.21 0.72 1aogB1 ILE 416 HG23 0.05 -0.03 -0.21 -0.04 0.93 0.70 1aogB1 ILE 416 HD13 0.22 -0.03 -0.12 -0.04 0.88 0.90 1aogB1 THR 417 H 0.08 0.59 0.36 -0.55 8.28 8.77 1aogB1 THR 417 HA -0.08 0.15 1.26 -0.75 4.39 4.97 1aogB1 THR 417 HB -0.01 0.13 -0.31 -0.04 4.32 4.08 1aogB1 THR 417 HG23 -0.12 -0.02 -0.28 -0.04 1.22 0.76 1aogB1 ASN 418 H -0.13 0.70 0.20 -0.55 8.53 8.76 1aogB1 ASN 418 HA -0.10 0.19 0.84 -0.75 4.76 4.93 1aogB1 ASN 418 HB2 -0.53 0.10 0.15 -0.04 2.88 2.56 1aogB1 ASN 418 HB3 -0.14 -0.03 0.28 -0.04 2.79 2.85 1aogB1 ASN 418 HD21 0.11 0.04 0.05 -0.04 7.03 7.19 1aogB1 ASN 418 HD22 0.01 0.09 0.06 -0.04 7.74 7.85 1aogB1 HIS 419 H 0.18 0.51 0.17 -0.55 8.41 8.73 1aogB1 HIS 419 HA 0.08 0.05 0.27 -0.75 4.63 4.28 1aogB1 HIS 419 HB2 0.15 -0.09 -0.18 -0.04 3.26 3.10 1aogB1 HIS 419 HB3 0.11 0.03 -0.20 -0.04 3.20 3.09 1aogB1 HIS 419 HD2 0.18 -0.03 -0.02 -0.04 6.97 7.06 1aogB1 HIS 419 HE1 0.01 0.02 -0.05 -0.04 7.75 7.68 1aogB1 SER 420 H 0.07 0.07 -0.28 -0.55 8.46 7.78 1aogB1 SER 420 HA -0.03 0.12 0.47 -0.75 4.49 4.29 1aogB1 SER 420 HB2 0.04 -0.00 0.05 -0.04 3.95 4.00 1aogB1 SER 420 HB3 0.03 0.06 0.08 -0.04 3.93 4.06 1aogB1 ASP 421 H -0.01 0.09 -0.12 -0.55 8.40 7.81 1aogB1 ASP 421 HA -0.03 0.29 0.97 -0.75 4.63 5.11 1aogB1 ASP 421 HB2 -0.01 0.05 0.14 -0.04 2.71 2.85 1aogB1 ASP 421 HB3 -0.00 0.03 -0.11 -0.04 2.70 2.58 1aogB1 GLY 422 H -0.03 0.38 0.12 -0.55 8.43 8.36 1aogB1 GLY 422 HA2 0.01 -0.00 0.29 -0.51 4.01 3.79 1aogB1 GLY 422 HA3 -0.03 0.11 0.58 -0.51 4.01 4.15 1aogB1 THR 423 H -0.05 0.04 -0.15 -0.55 8.28 7.57 1aogB1 THR 423 HA -0.08 0.21 0.37 -0.75 4.39 4.13 1aogB1 THR 423 HB -0.10 -0.15 0.02 -0.04 4.32 4.05 1aogB1 THR 423 HG23 -0.05 0.09 -0.09 -0.04 1.22 1.14 1aogB1 VAL 424 H -0.13 0.70 0.31 -0.55 8.24 8.58 1aogB1 VAL 424 HA -0.19 0.04 0.63 -0.75 4.13 3.86 1aogB1 VAL 424 HB -0.20 0.10 0.08 -0.04 2.12 2.06 1aogB1 VAL 424 HG13 -0.31 -0.02 -0.14 -0.04 0.97 0.46 1aogB1 VAL 424 HG23 -0.64 -0.02 -0.18 -0.04 0.95 0.07 1aogB1 LEU 425 H -0.11 0.63 0.53 -0.55 8.37 8.87 1aogB1 LEU 425 HA -0.08 0.17 0.81 -0.75 4.35 4.50 1aogB1 LEU 425 HB2 -0.08 0.02 -0.06 -0.04 1.64 1.48 1aogB1 LEU 425 HB3 -0.07 -0.10 0.04 -0.04 1.64 1.48 1aogB1 LEU 425 HG -0.24 0.01 -0.07 -0.04 1.64 1.30 1aogB1 LEU 425 HD13 -0.48 -0.01 -0.19 -0.04 0.93 0.21 1aogB1 LEU 425 HD23 -0.34 0.02 -0.09 -0.04 0.89 0.44 1aogB1 GLY 426 H -0.10 0.35 0.29 -0.55 8.43 8.43 1aogB1 GLY 426 HA2 -0.12 0.18 0.56 -0.51 4.01 4.12 1aogB1 GLY 426 HA3 -0.08 0.18 0.41 -0.51 4.01 4.00 1aogB1 VAL 427 H -0.36 0.70 0.35 -0.55 8.24 8.38 1aogB1 VAL 427 HA -0.19 0.28 1.00 -0.75 4.13 4.48 1aogB1 VAL 427 HB -0.06 -0.05 0.08 -0.04 2.12 2.05 1aogB1 VAL 427 HG13 0.05 -0.00 -0.09 -0.04 0.97 0.89 1aogB1 VAL 427 HG23 -0.03 -0.00 -0.16 -0.04 0.95 0.72 1aogB1 HIS 428 H -0.06 0.61 0.38 -0.55 8.41 8.79 1aogB1 HIS 428 HA 0.01 0.18 1.08 -0.75 4.63 5.15 1aogB1 HIS 428 HB2 -0.00 -0.05 0.10 -0.04 3.26 3.28 1aogB1 HIS 428 HB3 0.01 -0.04 0.05 -0.04 3.20 3.18 1aogB1 HIS 428 HD2 0.00 -0.01 -0.16 -0.04 6.97 6.77 1aogB1 HIS 428 HE1 -0.03 0.13 -0.58 -0.04 7.75 7.23 1aogB1 LEU 429 H 0.03 0.71 0.44 -0.55 8.37 9.01 1aogB1 LEU 429 HA -0.09 0.38 1.18 -0.75 4.35 5.07 1aogB1 LEU 429 HB2 -0.04 -0.13 0.09 -0.04 1.64 1.52 1aogB1 LEU 429 HB3 -0.12 0.06 0.00 -0.04 1.64 1.55 1aogB1 LEU 429 HG 0.04 -0.06 -0.32 -0.04 1.64 1.26 1aogB1 LEU 429 HD13 0.11 0.00 -0.14 -0.04 0.93 0.85 1aogB1 LEU 429 HD23 0.18 0.03 -0.08 -0.04 0.89 0.97 1aogB1 LEU 430 H -0.46 0.61 0.40 -0.55 8.37 8.37 1aogB1 LEU 430 HA -0.20 0.24 1.00 -0.75 4.35 4.64 1aogB1 LEU 430 HB2 -0.14 -0.09 0.01 -0.04 1.64 1.38 1aogB1 LEU 430 HB3 -0.23 -0.07 0.17 -0.04 1.64 1.46 1aogB1 LEU 430 HG -0.18 0.07 -0.27 -0.04 1.64 1.23 1aogB1 LEU 430 HD13 -0.11 0.05 -0.13 -0.04 0.93 0.70 1aogB1 LEU 430 HD23 -0.09 0.01 -0.14 -0.04 0.89 0.63 1aogB1 GLY 431 H -0.19 0.66 0.20 -0.55 8.43 8.55 1aogB1 GLY 431 HA2 -0.10 0.08 0.31 -0.51 4.01 3.80 1aogB1 GLY 431 HA3 -0.30 0.13 0.75 -0.51 4.01 4.08 1aogB1 ASP 432 H 0.17 0.18 0.14 -0.55 8.40 8.35 1aogB1 ASP 432 HA 0.06 0.03 0.44 -0.75 4.63 4.40 1aogB1 ASP 432 HB2 0.15 -0.01 0.15 -0.04 2.71 2.96 1aogB1 ASP 432 HB3 0.09 0.03 0.03 -0.04 2.70 2.81 1aogB1 ASN 433 H 0.06 0.18 0.22 -0.55 8.53 8.44 1aogB1 ASN 433 HA 0.05 0.03 0.31 -0.75 4.76 4.41 1aogB1 ASN 433 HB2 0.08 0.19 0.11 -0.04 2.88 3.22 1aogB1 ASN 433 HB3 0.05 -0.08 0.17 -0.04 2.79 2.89 1aogB1 ASN 433 HD21 0.03 0.08 -0.02 -0.04 7.03 7.09 1aogB1 ASN 433 HD22 0.05 -0.03 0.05 -0.04 7.74 7.77 1aogB1 ALA 434 H 0.04 0.51 -0.38 -0.55 8.40 8.03 1aogB1 ALA 434 HA 0.09 -0.01 0.09 -0.75 4.34 3.76 1aogB1 ALA 434 HB3 -0.07 0.01 -0.21 -0.04 1.41 1.10 1aogB1 PRO 435 HA -0.09 0.05 0.39 -0.51 4.44 4.28 1aogB1 PRO 435 HB2 0.02 0.04 -0.08 -0.04 2.28 2.22 1aogB1 PRO 435 HB3 -0.22 -0.00 -0.00 -0.04 2.02 1.75 1aogB1 PRO 435 HG2 -0.48 0.06 -0.03 -0.04 2.03 1.54 1aogB1 PRO 435 HG3 -0.53 0.14 -0.03 -0.04 2.03 1.57 1aogB1 PRO 435 HD2 -0.04 -0.00 -0.22 -0.04 3.68 3.38 1aogB1 PRO 435 HD3 -0.13 0.12 -0.13 -0.04 3.65 3.47 1aogB1 GLU 436 H 0.03 0.31 -0.25 -0.55 8.60 8.15 1aogB1 GLU 436 HA 0.03 0.07 0.55 -0.75 4.29 4.19 1aogB1 GLU 436 HB2 0.04 0.13 0.17 -0.04 2.09 2.38 1aogB1 GLU 436 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 1aogB1 GLU 436 HG2 0.06 -0.08 -0.01 -0.04 2.34 2.27 1aogB1 GLU 436 HG3 0.04 0.02 0.02 -0.04 2.34 2.38 1aogB1 ILE 437 H 0.04 0.45 -0.08 -0.55 8.25 8.11 1aogB1 ILE 437 HA 0.02 0.05 0.32 -0.75 4.18 3.81 1aogB1 ILE 437 HB 0.09 0.10 0.00 -0.04 1.89 2.03 1aogB1 ILE 437 HG12 0.05 -0.06 -0.02 -0.04 1.49 1.42 1aogB1 ILE 437 HG13 0.06 0.11 -0.05 -0.04 1.21 1.30 1aogB1 ILE 437 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 1aogB1 ILE 437 HD13 0.17 -0.02 -0.18 -0.04 0.88 0.81 1aogB1 ILE 438 H 0.01 0.41 -0.29 -0.55 8.25 7.83 1aogB1 ILE 438 HA 0.02 0.04 0.28 -0.75 4.18 3.77 1aogB1 ILE 438 HB -0.00 0.07 -0.01 -0.04 1.89 1.91 1aogB1 ILE 438 HG12 -0.01 -0.03 -0.27 -0.04 1.49 1.14 1aogB1 ILE 438 HG13 -0.00 -0.05 -0.09 -0.04 1.21 1.03 1aogB1 ILE 438 HG23 -0.02 0.06 -0.07 -0.04 0.93 0.86 1aogB1 ILE 438 HD13 0.00 0.02 -0.20 -0.04 0.88 0.66 1aogB1 GLN 439 H 0.00 0.35 -0.36 -0.55 8.47 7.92 1aogB1 GLN 439 HA -0.00 0.01 0.29 -0.75 4.36 3.90 1aogB1 GLN 439 HB2 0.01 0.05 0.11 -0.04 2.15 2.27 1aogB1 GLN 439 HB3 0.00 0.11 0.12 -0.04 2.02 2.20 1aogB1 GLN 439 HG2 0.00 0.02 -0.01 -0.04 2.40 2.37 1aogB1 GLN 439 HG3 -0.01 0.00 -0.16 -0.04 2.39 2.18 1aogB1 GLN 439 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 1aogB1 GLN 439 HE22 -0.01 -0.05 0.11 -0.04 7.69 7.71 1aogB1 GLY 440 H -0.01 0.27 -0.18 -0.55 8.43 7.96 1aogB1 GLY 440 HA2 -0.03 0.07 0.34 -0.51 4.01 3.88 1aogB1 GLY 440 HA3 -0.04 0.08 0.28 -0.51 4.01 3.82 1aogB1 ILE 441 H -0.01 0.24 -0.28 -0.55 8.25 7.64 1aogB1 ILE 441 HA -0.01 0.02 0.37 -0.75 4.18 3.81 1aogB1 ILE 441 HB 0.02 0.13 0.10 -0.04 1.89 2.10 1aogB1 ILE 441 HG12 -0.00 0.24 0.07 -0.04 1.49 1.75 1aogB1 ILE 441 HG13 0.06 -0.06 -0.08 -0.04 1.21 1.09 1aogB1 ILE 441 HG23 0.15 -0.02 -0.08 -0.04 0.93 0.95 1aogB1 ILE 441 HD13 -0.10 -0.01 -0.09 -0.04 0.88 0.64 1aogB1 GLY 442 H 0.00 0.54 -0.17 -0.55 8.43 8.26 1aogB1 GLY 442 HA2 0.00 -0.02 0.38 -0.51 4.01 3.87 1aogB1 GLY 442 HA3 -0.00 0.03 0.33 -0.51 4.01 3.85 1aogB1 ILE 443 H -0.01 0.36 -0.23 -0.55 8.25 7.82 1aogB1 ILE 443 HA -0.01 0.02 0.45 -0.75 4.18 3.90 1aogB1 ILE 443 HB -0.02 0.16 0.16 -0.04 1.89 2.15 1aogB1 ILE 443 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 1aogB1 ILE 443 HG13 -0.01 0.19 0.14 -0.04 1.21 1.49 1aogB1 ILE 443 HG23 -0.02 -0.01 -0.04 -0.04 0.93 0.83 1aogB1 ILE 443 HD13 -0.02 -0.03 -0.01 -0.04 0.88 0.78 1aogB1 CYS 444 H -0.01 0.41 -0.12 -0.55 8.50 8.24 1aogB1 CYS 444 HA 0.00 0.04 0.32 -0.75 4.58 4.18 1aogB1 CYS 444 HB2 0.08 0.17 0.16 -0.04 2.97 3.35 1aogB1 CYS 444 HB3 0.16 -0.08 -0.05 -0.04 2.97 2.95 1aogB1 LEU 445 H 0.04 0.51 -0.13 -0.55 8.37 8.24 1aogB1 LEU 445 HA 0.02 0.02 0.49 -0.75 4.35 4.13 1aogB1 LEU 445 HB2 0.01 0.11 0.13 -0.04 1.64 1.85 1aogB1 LEU 445 HB3 -0.00 -0.02 0.00 -0.04 1.64 1.58 1aogB1 LEU 445 HG -0.02 0.14 -0.06 -0.04 1.64 1.66 1aogB1 LEU 445 HD13 0.06 -0.02 -0.15 -0.04 0.93 0.78 1aogB1 LEU 445 HD23 -0.03 -0.05 -0.25 -0.04 0.89 0.52 1aogB1 LYS 446 H 0.01 0.46 -0.17 -0.55 8.42 8.16 1aogB1 LYS 446 HA -0.00 -0.01 0.44 -0.75 4.32 4.00 1aogB1 LYS 446 HB2 -0.00 0.18 0.22 -0.04 1.87 2.23 1aogB1 LYS 446 HB3 -0.00 0.09 0.11 -0.04 1.79 1.94 1aogB1 LYS 446 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 1aogB1 LYS 446 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.48 1aogB1 LYS 446 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.66 1aogB1 LYS 446 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 1aogB1 LYS 446 HE2 -0.01 -0.00 0.05 -0.04 2.99 2.98 1aogB1 LYS 446 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.90 1aogB1 LEU 447 H 0.01 0.31 -0.53 -0.55 8.37 7.61 1aogB1 LEU 447 HA 0.00 0.11 0.73 -0.75 4.35 4.43 1aogB1 LEU 447 HB2 0.00 0.07 0.09 -0.04 1.64 1.76 1aogB1 LEU 447 HB3 -0.00 -0.07 0.13 -0.04 1.64 1.66 1aogB1 LEU 447 HG -0.01 0.06 -0.08 -0.04 1.64 1.58 1aogB1 LEU 447 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 1aogB1 LEU 447 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 1aogB1 ASN 448 H 0.01 0.47 -0.42 -0.55 8.53 8.04 1aogB1 ASN 448 HA -0.00 0.07 0.37 -0.75 4.76 4.44 1aogB1 ASN 448 HB2 -0.00 0.12 -0.06 -0.04 2.88 2.90 1aogB1 ASN 448 HB3 -0.00 -0.11 0.17 -0.04 2.79 2.81 1aogB1 ASN 448 HD21 0.01 -0.04 0.00 -0.04 7.03 6.95 1aogB1 ASN 448 HD22 0.00 0.01 0.06 -0.04 7.74 7.77 1aogB1 ALA 449 H 0.03 0.42 -0.07 -0.55 8.40 8.24 1aogB1 ALA 449 HA 0.02 0.07 0.40 -0.75 4.34 4.09 1aogB1 ALA 449 HB3 0.18 -0.01 -0.03 -0.04 1.41 1.52 1aogB1 LYS 450 H -0.01 0.12 0.21 -0.55 8.42 8.19 1aogB1 LYS 450 HA -0.11 0.21 0.71 -0.75 4.32 4.38 1aogB1 LYS 450 HB2 -0.07 -0.08 0.07 -0.04 1.87 1.75 1aogB1 LYS 450 HB3 -0.09 -0.06 0.06 -0.04 1.79 1.67 1aogB1 LYS 450 HG2 -0.05 -0.04 -0.26 -0.04 1.46 1.07 1aogB1 LYS 450 HG3 -0.04 0.13 -0.15 -0.04 1.46 1.36 1aogB1 LYS 450 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.58 1aogB1 LYS 450 HD3 -0.04 0.08 0.06 -0.04 1.68 1.75 1aogB1 LYS 450 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1aogB1 LYS 450 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 1aogB1 ILE 451 H -0.17 0.56 0.24 -0.55 8.25 8.32 1aogB1 ILE 451 HA -0.43 0.05 0.31 -0.75 4.18 3.36 1aogB1 ILE 451 HB -0.34 0.00 0.06 -0.04 1.89 1.56 1aogB1 ILE 451 HG12 -0.62 0.01 -0.08 -0.04 1.49 0.75 1aogB1 ILE 451 HG13 -0.08 0.04 -0.04 -0.04 1.21 1.09 1aogB1 ILE 451 HG23 0.00 0.02 0.04 -0.04 0.93 0.95 1aogB1 ILE 451 HD13 -0.60 0.00 0.01 -0.04 0.88 0.25 1aogB1 SER 452 H -0.25 0.09 -0.22 -0.55 8.46 7.53 1aogB1 SER 452 HA -1.93 0.12 0.35 -0.75 4.49 2.28 1aogB1 SER 452 HB2 -0.23 0.06 -0.02 -0.04 3.95 3.72 1aogB1 SER 452 HB3 -0.18 0.02 0.04 -0.04 3.93 3.78 1aogB1 ASP 453 H -0.14 0.18 -0.30 -0.55 8.40 7.59 1aogB1 ASP 453 HA -0.08 0.08 0.40 -0.75 4.63 4.28 1aogB1 ASP 453 HB2 0.10 0.16 0.13 -0.04 2.71 3.07 1aogB1 ASP 453 HB3 0.01 0.02 0.00 -0.04 2.70 2.69 1aogB1 PHE 454 H 0.17 0.23 -0.27 -0.55 8.34 7.92 1aogB1 PHE 454 HA -0.08 0.02 0.46 -0.75 4.62 4.26 1aogB1 PHE 454 HB2 -0.16 0.12 0.21 -0.04 3.15 3.28 1aogB1 PHE 454 HB3 -0.07 0.20 0.06 -0.04 3.06 3.21 1aogB1 PHE 454 HD2 -0.09 0.08 -0.08 -0.04 7.28 7.15 1aogB1 PHE 454 HE2 -0.06 -0.05 -0.12 -0.04 7.38 7.11 1aogB1 PHE 454 HZ -0.06 -0.03 -0.09 -0.04 7.32 7.10 1aogB1 TYR 455 H -0.26 0.42 0.01 -0.55 8.29 7.91 1aogB1 TYR 455 HA 0.03 0.25 0.30 -0.75 4.56 4.38 1aogB1 TYR 455 HB2 0.01 -0.01 0.03 -0.04 3.06 3.05 1aogB1 TYR 455 HB3 0.01 -0.02 -0.17 -0.04 2.98 2.76 1aogB1 TYR 455 HD2 -0.02 0.11 -0.20 -0.04 7.15 6.99 1aogB1 TYR 455 HE2 0.01 -0.04 -0.09 -0.04 6.85 6.68 1aogB1 ASN 456 H -0.08 0.25 -0.57 -0.55 8.53 7.59 1aogB1 ASN 456 HA 0.10 0.14 0.91 -0.75 4.76 5.16 1aogB1 ASN 456 HB2 -0.05 0.07 0.04 -0.04 2.88 2.90 1aogB1 ASN 456 HB3 0.00 -0.10 0.09 -0.04 2.79 2.75 1aogB1 ASN 456 HD21 0.04 -0.11 -0.05 -0.04 7.03 6.88 1aogB1 ASN 456 HD22 -0.08 -0.04 -0.14 -0.04 7.74 7.44 1aogB1 THR 457 H -0.01 0.40 -0.19 -0.55 8.28 7.92 1aogB1 THR 457 HA -0.03 0.01 0.75 -0.75 4.39 4.37 1aogB1 THR 457 HB -0.08 0.13 0.13 -0.04 4.32 4.46 1aogB1 THR 457 HG23 -0.08 0.00 -0.11 -0.04 1.22 1.00 1aogB1 ILE 458 H -0.02 0.07 0.09 -0.55 8.25 7.85 1aogB1 ILE 458 HA -0.01 0.07 0.55 -0.75 4.18 4.04 1aogB1 ILE 458 HB -0.02 -0.05 0.11 -0.04 1.89 1.90 1aogB1 ILE 458 HG12 -0.01 0.01 -0.03 -0.04 1.49 1.43 1aogB1 ILE 458 HG13 -0.01 0.07 -0.09 -0.04 1.21 1.14 1aogB1 ILE 458 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.84 1aogB1 ILE 458 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.82 1aogB1 GLY 459 H -0.02 0.12 0.11 -0.55 8.43 8.10 1aogB1 GLY 459 HA2 -0.02 0.05 0.49 -0.51 4.01 4.02 1aogB1 GLY 459 HA3 -0.01 0.02 0.22 -0.51 4.01 3.73 1aogB1 VAL 460 H -0.01 0.09 0.08 -0.55 8.24 7.85 1aogB1 VAL 460 HA 0.01 0.15 0.56 -0.75 4.13 4.09 1aogB1 VAL 460 HB -0.01 -0.14 0.07 -0.04 2.12 2.00 1aogB1 VAL 460 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.79 1aogB1 VAL 460 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.87 1aogB1 HIS 461 H 0.08 0.29 0.07 -0.55 8.41 8.30 1aogB1 HIS 461 HA -0.04 -0.03 0.84 -0.75 4.63 4.64 1aogB1 HIS 461 HB2 -0.03 0.02 -0.21 -0.04 3.26 3.00 1aogB1 HIS 461 HB3 -0.02 0.04 0.04 -0.04 3.20 3.21 1aogB1 HIS 461 HD2 -0.02 0.01 -0.11 -0.04 6.97 6.81 1aogB1 HIS 461 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.64 1aogB1 PRO 462 HA -0.25 0.02 0.45 -0.51 4.44 4.14 1aogB1 PRO 462 HB2 -0.17 -0.01 0.04 -0.04 2.28 2.10 1aogB1 PRO 462 HB3 -0.37 0.03 0.07 -0.04 2.02 1.71 1aogB1 PRO 462 HG2 -0.21 0.04 0.07 -0.04 2.03 1.89 1aogB1 PRO 462 HG3 -0.62 0.05 -0.04 -0.04 2.03 1.37 1aogB1 PRO 462 HD2 -0.15 0.04 0.28 -0.04 3.68 3.81 1aogB1 PRO 462 HD3 -0.19 0.22 0.43 -0.04 3.65 4.06 1aogB1 THR 463 H -0.03 0.30 0.23 -0.55 8.28 8.23 1aogB1 THR 463 HA -0.06 0.19 0.49 -0.75 4.39 4.26 1aogB1 THR 463 HB -0.04 -0.14 0.14 -0.04 4.32 4.25 1aogB1 THR 463 HG23 -0.03 0.03 -0.30 -0.04 1.22 0.87 1aogB1 SER 464 H -0.08 0.18 0.13 -0.55 8.46 8.14 1aogB1 SER 464 HA -0.15 0.17 0.68 -0.75 4.49 4.44 1aogB1 SER 464 HB2 -0.25 0.01 0.08 -0.04 3.95 3.74 1aogB1 SER 464 HB3 -1.27 0.05 0.01 -0.04 3.93 2.67 1aogB1 ALA 465 H -0.05 0.08 0.02 -0.55 8.40 7.90 1aogB1 ALA 465 HA 0.03 0.08 0.16 -0.75 4.34 3.85 1aogB1 ALA 465 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 1aogB1 GLU 466 H -0.04 0.11 -0.51 -0.55 8.60 7.62 1aogB1 GLU 466 HA -0.02 0.08 0.25 -0.75 4.29 3.84 1aogB1 GLU 466 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.04 1aogB1 GLU 466 HB3 -0.00 0.14 0.06 -0.04 1.99 2.15 1aogB1 GLU 466 HG2 -0.03 0.10 -0.08 -0.04 2.34 2.28 1aogB1 GLU 466 HG3 -0.06 0.04 -0.29 -0.04 2.34 1.99 1aogB1 GLU 467 H -0.06 0.52 -0.39 -0.55 8.60 8.12 1aogB1 GLU 467 HA -0.08 0.07 0.32 -0.75 4.29 3.84 1aogB1 GLU 467 HB2 0.04 0.17 0.05 -0.04 2.09 2.31 1aogB1 GLU 467 HB3 0.08 -0.04 -0.11 -0.04 1.99 1.87 1aogB1 GLU 467 HG2 -0.38 -0.00 0.01 -0.04 2.34 1.92 1aogB1 GLU 467 HG3 -0.80 -0.03 -0.04 -0.04 2.34 1.44 1aogB1 LEU 468 H 0.06 0.43 -0.31 -0.55 8.37 8.01 1aogB1 LEU 468 HA 0.14 0.00 0.28 -0.75 4.35 4.02 1aogB1 LEU 468 HB2 0.05 0.18 0.04 -0.04 1.64 1.88 1aogB1 LEU 468 HB3 0.22 -0.03 0.00 -0.04 1.64 1.80 1aogB1 LEU 468 HG 0.15 -0.03 -0.04 -0.04 1.64 1.69 1aogB1 LEU 468 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.93 1aogB1 LEU 468 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.90 1aogB1 CYS 469 H 0.03 0.38 -0.49 -0.55 8.50 7.87 1aogB1 CYS 469 HA 0.10 0.13 0.42 -0.75 4.58 4.48 1aogB1 CYS 469 HB2 0.00 -0.03 -0.01 -0.04 2.97 2.89 1aogB1 CYS 469 HB3 0.02 0.28 0.11 -0.04 2.97 3.33 1aogB1 SER 470 H 0.05 0.46 -0.45 -0.55 8.46 7.97 1aogB1 SER 470 HA 0.02 0.23 0.87 -0.75 4.49 4.86 1aogB1 SER 470 HB2 -0.03 0.01 0.05 -0.04 3.95 3.94 1aogB1 SER 470 HB3 -0.03 -0.07 0.12 -0.04 3.93 3.91 1aogB1 MET 471 H 0.09 0.23 -0.28 -0.55 8.47 7.97 1aogB1 MET 471 HA 0.08 0.07 0.73 -0.75 4.52 4.64 1aogB1 MET 471 HB2 0.04 0.08 0.07 -0.04 2.15 2.30 1aogB1 MET 471 HB3 0.12 -0.08 -0.09 -0.04 2.03 1.93 1aogB1 MET 471 HG2 0.10 0.02 -0.15 -0.04 2.63 2.56 1aogB1 MET 471 HG3 0.08 0.19 -0.20 -0.04 2.56 2.58 1aogB1 MET 471 HE3 0.14 0.01 -0.33 -0.04 2.10 1.87 1aogB1 ARG 472 H 0.05 0.11 0.11 -0.55 8.46 8.18 1aogB1 ARG 472 HA -0.08 0.18 0.67 -0.75 4.34 4.36 1aogB1 ARG 472 HB2 -0.16 0.05 -0.22 -0.04 1.90 1.53 1aogB1 ARG 472 HB3 -0.12 -0.01 -0.00 -0.04 1.80 1.63 1aogB1 ARG 472 HG2 -0.42 -0.05 -0.05 -0.04 1.67 1.11 1aogB1 ARG 472 HG3 -1.36 0.02 -0.05 -0.04 1.67 0.24 1aogB1 ARG 472 HD2 -0.18 -0.03 -0.05 -0.04 3.22 2.92 1aogB1 ARG 472 HD3 -0.31 -0.02 -0.05 -0.04 3.22 2.80 1aogB1 THR 473 H 0.11 0.07 0.09 -0.55 8.28 8.00 1aogB1 THR 473 HA 0.06 0.19 0.76 -0.75 4.39 4.65 1aogB1 THR 473 HB -0.01 -0.01 0.10 -0.04 4.32 4.37 1aogB1 THR 473 HG23 -0.01 0.04 -0.01 -0.04 1.22 1.20 1aogB1 PRO 474 HA -1.06 0.03 0.45 -0.51 4.44 3.35 1aogB1 PRO 474 HB2 -1.14 -0.00 -0.00 -0.04 2.28 1.09 1aogB1 PRO 474 HB3 -1.13 -0.06 0.10 -0.04 2.02 0.89 1aogB1 PRO 474 HG2 -0.27 0.02 0.03 -0.04 2.03 1.76 1aogB1 PRO 474 HG3 -0.64 0.03 -0.03 -0.04 2.03 1.35 1aogB1 PRO 474 HD2 -0.09 0.08 0.17 -0.04 3.68 3.79 1aogB1 PRO 474 HD3 0.02 0.23 0.24 -0.04 3.65 4.10 1aogB1 SER 475 H -0.49 0.55 0.57 -0.55 8.46 8.55 1aogB1 SER 475 HA -0.12 0.16 0.92 -0.75 4.49 4.70 1aogB1 SER 475 HB2 -0.12 -0.05 0.05 -0.04 3.95 3.79 1aogB1 SER 475 HB3 0.05 0.00 0.12 -0.04 3.93 4.06 1aogB1 TYR 476 H -0.73 0.32 0.34 -0.55 8.29 7.67 1aogB1 TYR 476 HA -0.19 0.10 0.49 -0.75 4.56 4.20 1aogB1 TYR 476 HB2 -0.17 0.09 0.21 -0.04 3.06 3.14 1aogB1 TYR 476 HB3 -0.13 0.10 0.08 -0.04 2.98 2.99 1aogB1 TYR 476 HD2 -0.30 0.11 -0.23 -0.04 7.15 6.68 1aogB1 TYR 476 HE2 -0.08 -0.02 -0.11 -0.04 6.85 6.60 1aogB1 TYR 477 H 0.14 0.75 0.45 -0.55 8.29 9.08 1aogB1 TYR 477 HA -0.18 0.20 1.10 -0.75 4.56 4.92 1aogB1 TYR 477 HB2 -0.09 -0.03 -0.04 -0.04 3.06 2.86 1aogB1 TYR 477 HB3 -0.11 0.02 0.06 -0.04 2.98 2.92 1aogB1 TYR 477 HD2 -0.29 0.05 -0.14 -0.04 7.15 6.73 1aogB1 TYR 477 HE2 -0.52 -0.03 -0.08 -0.04 6.85 6.17 1aogB1 TYR 478 H 0.22 0.52 0.31 -0.55 8.29 8.79 1aogB1 TYR 478 HA 0.12 0.35 0.87 -0.75 4.56 5.15 1aogB1 TYR 478 HB2 0.10 -0.10 0.15 -0.04 3.06 3.17 1aogB1 TYR 478 HB3 0.09 -0.01 -0.10 -0.04 2.98 2.93 1aogB1 TYR 478 HD2 0.09 0.05 -0.36 -0.04 7.15 6.89 1aogB1 TYR 478 HE2 0.16 -0.04 -0.11 -0.04 6.85 6.82 1aogB1 VAL 479 H 0.14 0.73 0.14 -0.55 8.24 8.70 1aogB1 VAL 479 HA 0.11 0.25 1.09 -0.75 4.13 4.82 1aogB1 VAL 479 HB 0.05 0.02 0.13 -0.04 2.12 2.28 1aogB1 VAL 479 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 1aogB1 VAL 479 HG23 0.02 -0.03 -0.13 -0.04 0.95 0.77 1aogB1 LYS 480 H 0.10 0.81 0.35 -0.55 8.42 9.12 1aogB1 LYS 480 HA 0.06 0.10 0.39 -0.75 4.32 4.12 1aogB1 LYS 480 HB2 0.05 0.08 -0.15 -0.04 1.87 1.80 1aogB1 LYS 480 HB3 0.04 0.01 0.29 -0.04 1.79 2.08 1aogB1 LYS 480 HG2 0.04 -0.03 0.03 -0.04 1.46 1.46 1aogB1 LYS 480 HG3 0.03 -0.01 0.01 -0.04 1.46 1.45 1aogB1 LYS 480 HD2 0.03 0.01 0.06 -0.04 1.69 1.75 1aogB1 LYS 480 HD3 0.04 0.05 0.08 -0.04 1.68 1.81 1aogB1 LYS 480 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 1aogB1 LYS 480 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1aogB1 GLY 481 H 0.13 0.12 -0.35 -0.55 8.43 7.78 1aogB1 GLY 481 HA2 0.06 -0.04 0.19 -0.51 4.01 3.70 1aogB1 GLY 481 HA3 0.05 0.13 0.48 -0.51 4.01 4.17 1aogB1 GLU 482 H 0.12 0.54 -0.53 -0.55 8.60 8.18 1aogB1 GLU 482 HA 0.11 0.06 0.54 -0.75 4.29 4.25 1aogB1 GLU 482 HB2 0.07 -0.02 0.07 -0.04 2.09 2.17 1aogB1 GLU 482 HB3 0.05 0.00 0.04 -0.04 1.99 2.04 1aogB1 GLU 482 HG2 0.04 -0.04 -0.01 -0.04 2.34 2.29 1aogB1 GLU 482 HG3 0.06 0.11 -0.04 -0.04 2.34 2.43 1aogB1 LYS 483 H 0.08 0.12 0.19 -0.55 8.42 8.27 1aogB1 LYS 483 HA -0.22 0.25 0.86 -0.75 4.32 4.46 1aogB1 LYS 483 HB2 -0.14 -0.03 0.12 -0.04 1.87 1.79 1aogB1 LYS 483 HB3 -0.07 -0.03 0.18 -0.04 1.79 1.82 1aogB1 LYS 483 HG2 -0.16 -0.03 -0.22 -0.04 1.46 1.01 1aogB1 LYS 483 HG3 -0.27 0.08 0.08 -0.04 1.46 1.31 1aogB1 LYS 483 HD2 -0.72 -0.05 -0.03 -0.04 1.69 0.85 1aogB1 LYS 483 HD3 -0.26 -0.01 -0.01 -0.04 1.68 1.36 1aogB1 LYS 483 HE2 -0.23 -0.00 -0.08 -0.04 2.99 2.64 1aogB1 LYS 483 HE3 -0.54 0.01 -0.06 -0.04 2.99 2.36 1aogB1 MET 484 H 0.01 0.57 0.33 -0.55 8.47 8.83 1aogB1 MET 484 HA 0.01 0.17 0.73 -0.75 4.52 4.67 1aogB1 MET 484 HB2 0.03 -0.05 -0.07 -0.04 2.15 2.01 1aogB1 MET 484 HB3 0.00 0.02 -0.04 -0.04 2.03 1.97 1aogB1 MET 484 HG2 0.00 -0.01 0.05 -0.04 2.63 2.63 1aogB1 MET 484 HG3 0.02 0.17 -0.29 -0.04 2.56 2.41 1aogB1 MET 484 HE3 -0.03 -0.01 -0.05 -0.04 2.10 1.96 1aogB1 GLU 485 H 0.03 0.27 0.17 -0.55 8.60 8.52 1aogB1 GLU 485 HA 0.20 0.12 0.91 -0.75 4.29 4.76 1aogB1 GLU 485 HB2 0.03 -0.05 -0.01 -0.04 2.09 2.03 1aogB1 GLU 485 HB3 0.06 0.13 0.10 -0.04 1.99 2.24 1aogB1 GLU 485 HG2 0.07 0.11 0.05 -0.04 2.34 2.52 1aogB1 GLU 485 HG3 0.02 -0.11 -0.38 -0.04 2.34 1.82 1aogB1 LYS 486 H 0.18 0.18 0.10 -0.55 8.42 8.32 1aogB1 LYS 486 HA -0.00 0.15 0.61 -0.75 4.32 4.32 1aogB1 LYS 486 HB2 0.11 0.05 0.11 -0.04 1.87 2.10 1aogB1 LYS 486 HB3 0.04 -0.03 -0.01 -0.04 1.79 1.75 1aogB1 LYS 486 HG2 -0.06 0.02 0.01 -0.04 1.46 1.39 1aogB1 LYS 486 HG3 0.17 0.01 -0.01 -0.04 1.46 1.59 1aogB1 LYS 486 HD2 0.07 0.02 -0.01 -0.04 1.69 1.73 1aogB1 LYS 486 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1aogB1 LYS 486 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.87 1aogB1 LYS 486 HE3 0.13 0.02 -0.02 -0.04 2.99 3.08 1aogB1 PRO 487 HA 0.01 0.15 0.23 -0.51 4.44 4.32 1aogB1 PRO 487 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 1aogB1 PRO 487 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 1aogB1 PRO 487 HG2 0.00 0.03 0.06 -0.04 2.03 2.09 1aogB1 PRO 487 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1aogB1 PRO 487 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 1aogB1 PRO 487 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97